+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + pcca started at 16:05:19 on 10-Nov-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL pcca in Pcca CELL 0.71073 32.7364 6.6793 14.7618 90.000 90.000 90.000 ZERR 2.00 0.0024 0.0005 0.0011 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, Z SYMM - X, Y, 1/2 - Z SYMM 1/2 + X, - Y, 1/2 - Z SFAC C H O S CL BR UNIT 80 88 12 64 1.36 2.64 V = 3227.76 F(000) = 1803.5 Mu = 1.94 mm-1 Cell Wt = 3552.52 Rho = 1.828 MERG 2 OMIT -3.00 55.00 OMIT 3 0 4 SHEL 7 0.77 sadi s7 c9 s7 c109 s8 c10 s8 c110 sadi c9 c10 c109 c110 sadi s1 c1 s1 c101 s2 c2 s2 c102 sadi c1 c2 c101 c102 exyz cl1 br1 eadp cl1 br1 SIZE 0.22 0.07 0.05 EQIV $1 -x+1/2, -y+1, z EQIV $2 x, -y+1, z+1/2 EQIV $3 -x+1/2, -y+2, z dfix 0.85 0.005 O1 H1WA O1 H1WB O2 H2WA O2 H2WB O2 H2WC DANG 1.37 0.01 H1WA H1WB H2WA H2WB H2WA H2WC H2WB H2WC DANG 2.1 0.03 H1WB O2_$1 H2WC O1 DANG 2.3 0.03 H2WA CL1_$2 DANG 2.3 0.03 H1WA CL1 HTAB O1 Cl1 HTAB O1 Br1 HTAB O1 O2_$1 HTAB O2 Cl1_$2 HTAB O2 Br1_$2 HTAB O2 O2_$3 HTAB O2 O1 FMAP 2 PLAN 5 ACTA BOND $H L.S. 400 TEMP -153.00 WGHT 0.039900 7.982900 FVAR 0.07795 0.67819 0.87020 PART 1 CL1 5 0.250000 0.500000 0.949284 10.17000 0.02593 0.03621 = 0.03922 0.00000 0.00000 -0.00052 PART 2 BR1 6 0.250000 0.500000 0.949284 10.33000 0.02593 0.03621 = 0.03922 0.00000 0.00000 -0.00052 MOLE 1 PART 1 C1 1 0.690187 0.963500 0.998005 31.00000 0.02176 0.02944 = 0.05728 -0.00802 -0.00470 -0.00447 AFIX 23 H1A 2 0.687560 1.018496 1.060010 31.00000 -1.20000 H1B 2 0.718859 0.919747 0.990077 31.00000 -1.20000 AFIX 0 C2 1 0.681503 1.128013 0.931333 31.00000 0.02815 0.03146 = 0.05543 0.00092 -0.00056 -0.01287 AFIX 23 H2A 2 0.680843 1.070899 0.869464 31.00000 -1.20000 H2B 2 0.703942 1.227249 0.933651 31.00000 -1.20000 AFIX 0 PART 0 C3 1 0.600972 1.048148 0.943324 11.00000 0.02242 0.02556 = 0.04589 0.00139 -0.00529 -0.00550 C4 1 0.610620 0.854132 0.957359 11.00000 0.02002 0.02510 = 0.04602 0.00534 -0.00095 -0.00635 C5 1 0.535221 0.855953 0.904931 11.00000 0.02313 0.02311 = 0.03331 -0.00080 -0.00186 0.00159 C6 1 0.496596 0.802324 0.878772 11.00000 0.02257 0.01994 = 0.03743 0.00237 -0.00056 0.00105 C7 1 0.431552 0.610128 0.831347 11.00000 0.02095 0.02730 = 0.03458 -0.00122 0.00109 -0.00315 C8 1 0.421690 0.805147 0.822315 11.00000 0.01939 0.02417 = 0.02869 0.00173 -0.00016 -0.00229 PART 1 C9 1 0.341598 0.688232 0.809275 21.00000 0.02197 0.03317 = 0.04098 -0.00194 -0.00091 -0.00272 AFIX 23 H9A 2 0.340308 0.662463 0.875257 21.00000 -1.20000 H9B 2 0.313593 0.719396 0.788250 21.00000 -1.20000 AFIX 0 C10 1 0.356351 0.502028 0.762052 21.00000 0.02407 0.02462 = 0.03391 -0.00189 -0.00541 -0.00516 AFIX 23 H10A 2 0.361478 0.533791 0.697539 21.00000 -1.20000 H10B 2 0.334508 0.399654 0.764384 21.00000 -1.20000 AFIX 0 PART 0 S1 4 0.657357 0.746773 0.988398 11.00000 0.01986 0.02631 = 0.08100 0.00892 -0.01092 -0.00409 S2 4 0.633676 1.253397 0.953453 11.00000 0.03136 0.02245 = 0.07454 0.00476 -0.01813 -0.00773 S3 4 0.551871 1.102764 0.904197 11.00000 0.02456 0.02131 = 0.04939 0.00254 -0.00751 -0.00203 S4 4 0.571690 0.679312 0.936095 11.00000 0.01787 0.02093 = 0.04733 0.00239 -0.00250 -0.00245 S5 4 0.480966 0.554356 0.870747 11.00000 0.01951 0.02155 = 0.04174 0.00089 -0.00232 -0.00099 S6 4 0.459790 0.980343 0.848995 11.00000 0.02022 0.02177 = 0.05089 0.00171 -0.00715 -0.00207 S7 4 0.374543 0.905911 0.788690 11.00000 0.02147 0.02571 = 0.04439 0.00286 -0.00624 -0.00172 S8 4 0.402028 0.398795 0.810276 11.00000 0.02816 0.02257 = 0.08313 0.00051 -0.01666 -0.00478 PART 2 C101 1 0.691506 0.937578 0.946112 -31.00000 0.03014 0.03110 = 0.06147 0.00722 0.02098 -0.00074 AFIX 23 H10C 2 0.720034 0.902390 0.961660 -31.00000 -1.20000 H10D 2 0.689316 0.945308 0.879314 -31.00000 -1.20000 AFIX 0 C102 1 0.680885 1.136654 0.986838 -31.00000 0.05897 0.05280 = 0.10805 -0.01012 -0.04006 -0.01780 AFIX 23 H10E 2 0.703355 1.230696 0.972557 -31.00000 -1.20000 H10F 2 0.680359 1.120356 1.053486 -31.00000 -1.20000 AFIX 0 C109 1 0.347841 0.686981 0.745132 -21.00000 0.02116 0.04312 = 0.05368 -0.00127 -0.01121 -0.01342 AFIX 23 H10G 2 0.318777 0.721450 0.735127 -21.00000 -1.20000 H10H 2 0.359763 0.649194 0.685917 -21.00000 -1.20000 AFIX 0 C110 1 0.350375 0.510202 0.808654 -21.00000 0.02674 0.03882 = 0.02339 -0.00356 -0.00600 -0.00151 AFIX 23 H11A 2 0.330378 0.407343 0.789547 -21.00000 -1.20000 H11B 2 0.343028 0.553993 0.870619 -21.00000 -1.20000 AFIX 0 MOLE 2 PART -1 O1 3 0.245701 0.501850 1.155813 10.50000 0.03130 0.06282 = 0.12272 0.00928 -0.02539 -0.02118 AFIX 1 0.8500 H1WA 2 0.251188 0.523749 1.099528 10.50000 -1.50000 H1WB 2 0.251537 0.396264 1.185935 10.50000 -1.50000 AFIX 0 MOLE 3 PART 0 O2 3 0.269893 0.822290 1.282852 11.00000 0.05103 0.05426 = 0.05438 0.00476 -0.00213 0.00247 H2WA 2 0.263884 0.753827 1.330069 11.00000 -1.50000 H2WB 2 0.253666 0.923107 1.280738 10.50000 -1.50000 H2WC 2 0.264377 0.748169 1.237257 10.50000 -1.50000 HKLF 4 Covalent radii and connectivity table for pcca in Pcca C 0.770 H 0.320 O 0.660 S 1.030 CL 0.990 BR 1.140 Cl1_a - no bonds found Br1_b - no bonds found C1_a - C2_a S1 C2_a - C1_a S2 C3 - C4 S2 S3 C4 - C3 S1 S4 C5 - C6 S3 S4 C6 - C5 S5 S6 C7 - C8 S8 S5 C8 - C7 S6 S7 C9_a - C10_a S7 C10_a - C9_a S8 S1 - C4 C101_b C1_a S2 - C3 C102_b C2_a S3 - C5 C3 S4 - C5 C4 S5 - C6 C7 S6 - C6 C8 S7 - C8 C109_b C9_a S8 - C7 C10_a C110_b C101_b - C102_b S1 C102_b - C101_b S2 C109_b - C110_b S7 C110_b - C109_b S8 O1 - no bonds found O2 - no bonds found Operators for generating equivalent atoms: $1 -x+1/2, -y+1, z $2 x, -y+1, z+1/2 $3 -x+1/2, -y+2, z 35867 Reflections read, of which 2884 rejected -42 =< h =< 42, -8 =< k =< 8, -19 =< l =< 18, Max. 2-theta = 54.96 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 16 1 0 4.20 0.27 5 2.05 27 2 1 1.95 0.38 7 4.29 34 3 1 1.54 0.49 7 2.73 14 1 2 0.40 0.14 8 5.06 22 2 3 0.37 0.24 8 2.17 10 2 11 1.23 0.29 5 1.61 12 5 11 -1.24 1.13 2 8.63 13 1 14 41.96 2.59 2 14.13 8 Inconsistent equivalents 3666 Unique reflections, of which 0 suppressed R(int) = 0.0757 R(sigma) = 0.0443 Friedel opposites merged Maximum memory for data reduction = 2761 / 36391 Special position constraints for Cl1_a x = 0.2500 y = 0.5000 U23 = 0 U13 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for Br1_b x = 0.2500 y = 0.5000 U23 = 0 U13 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1126 before cycle 1 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4855 2.3000 0.1855 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.008 0.095 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.018 OSF 2 0.67861 0.01382 0.030 FVAR 2 3 0.86938 0.01544 -0.053 FVAR 3 Mean shift/esd = 0.054 Maximum = 1.485 for x H2WB Max. shift = 0.135 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 2 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 2 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4984 2.3000 0.1984 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.009 0.098 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.127 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.036 OSF 2 0.67785 0.01383 -0.055 FVAR 2 3 0.87068 0.01550 0.084 FVAR 3 Mean shift/esd = 0.083 Maximum = -2.087 for y H2WB Max. shift = 0.195 A for H2WB Max. dU =-0.003 for O1 Least-squares cycle 3 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 3 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.8816 0.8500 0.0316 0.0050 DFIX O2 H2WB 0.8672 0.8500 0.0172 0.0050 DFIX O2 H2WC 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 1.4045 1.3700 0.0345 0.0100 DANG H2WA H2WB 1.4103 1.3700 0.0403 0.0100 DANG H2WB H2WC 2.4900 2.3000 0.1900 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.018 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.136 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00016 0.038 OSF 2 0.67809 0.01394 0.017 FVAR 2 3 0.86943 0.01558 -0.080 FVAR 3 Mean shift/esd = 0.085 Maximum = 2.104 for x H2WB Max. shift = 0.192 A for H2WB Max. dU = 0.003 for O1 Least-squares cycle 4 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 4 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.8935 0.8500 0.0435 0.0050 DFIX O2 H2WB 0.8744 0.8500 0.0244 0.0050 DFIX O2 H2WC 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 1.4127 1.3700 0.0427 0.0100 DANG H2WA H2WB 1.4288 1.3700 0.0588 0.0100 DANG H2WB H2WC 2.4972 2.3000 0.1972 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.023 0.100 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.146 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00016 -0.014 OSF 2 0.67785 0.01407 -0.017 FVAR 2 3 0.87038 0.01577 0.060 FVAR 3 Mean shift/esd = 0.060 Maximum = -1.842 for y H2WB Max. shift = 0.149 A for H2WB Max. dU =-0.002 for O1 Least-squares cycle 5 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 5 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.8850 0.8500 0.0350 0.0050 DFIX O2 H2WB 0.8697 0.8500 0.0197 0.0050 DFIX O2 H2WC 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 1.4068 1.3700 0.0368 0.0100 DANG H2WA H2WB 1.4139 1.3700 0.0439 0.0100 DANG H2WB H2WC 2.4919 2.3000 0.1919 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.019 0.098 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.138 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00016 0.018 OSF 2 0.67817 0.01397 0.023 FVAR 2 3 0.86964 0.01562 -0.047 FVAR 3 Mean shift/esd = 0.049 Maximum = 1.405 for x H2WB Max. shift = 0.124 A for H2WB Max. dU = 0.002 for O1 Least-squares cycle 6 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 6 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.8762 0.8500 0.0262 0.0050 DFIX O2 H2WB 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 1.4045 1.3700 0.0345 0.0100 DANG H2WB H2WC 2.4981 2.3000 0.1981 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.015 0.099 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.132 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00016 -0.024 OSF 2 0.67797 0.01390 -0.015 FVAR 2 3 0.87036 0.01557 0.047 FVAR 3 Mean shift/esd = 0.046 Maximum = -1.326 for y H2WB Max. shift = 0.109 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 7 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 7 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.8694 0.8500 0.0194 0.0050 DFIX O2 H2WB 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4935 2.3000 0.1935 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.012 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.129 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00016 0.020 OSF 2 0.67824 0.01385 0.020 FVAR 2 3 0.86976 0.01548 -0.039 FVAR 3 Mean shift/esd = 0.042 Maximum = 1.088 for x H2WB Max. shift = 0.100 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 8 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 8 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.8657 0.8500 0.0157 0.0050 DFIX O2 H2WB 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.128 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.019 OSF 2 0.67808 0.01384 -0.012 FVAR 2 3 0.87036 0.01549 0.039 FVAR 3 Mean shift/esd = 0.038 Maximum = -1.033 for y H2WB Max. shift = 0.091 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 9 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 9 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4939 2.3000 0.1939 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.009 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.127 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.017 OSF 2 0.67831 0.01382 0.017 FVAR 2 3 0.86985 0.01545 -0.033 FVAR 3 Mean shift/esd = 0.035 Maximum = 0.899 for x H2WB Max. shift = 0.085 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 10 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 10 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.008 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.016 OSF 2 0.67815 0.01382 -0.011 FVAR 2 3 0.87036 0.01547 0.033 FVAR 3 Mean shift/esd = 0.033 Maximum = -0.866 for y H2WB Max. shift = 0.079 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 11 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 11 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4944 2.3000 0.1944 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.008 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.014 OSF 2 0.67834 0.01381 0.014 FVAR 2 3 0.86990 0.01544 -0.029 FVAR 3 Mean shift/esd = 0.031 Maximum = 0.775 for x H2WB Max. shift = 0.074 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 12 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 12 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.008 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.014 OSF 2 0.67820 0.01382 -0.010 FVAR 2 3 0.87035 0.01546 0.029 FVAR 3 Mean shift/esd = 0.029 Maximum = -0.754 for y H2WB Max. shift = 0.070 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 13 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 13 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4947 2.3000 0.1947 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.013 OSF 2 0.67836 0.01381 0.012 FVAR 2 3 0.86994 0.01544 -0.027 FVAR 3 Mean shift/esd = 0.028 Maximum = 0.687 for x H2WB Max. shift = 0.066 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 14 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 14 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.126 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.012 OSF 2 0.67823 0.01381 -0.010 FVAR 2 3 0.87034 0.01546 0.026 FVAR 3 Mean shift/esd = 0.026 Maximum = -0.674 for y H2WB Max. shift = 0.063 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 15 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 15 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4950 2.3000 0.1950 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.012 OSF 2 0.67837 0.01381 0.011 FVAR 2 3 0.86997 0.01544 -0.024 FVAR 3 Mean shift/esd = 0.025 Maximum = 0.622 for x H2WB Max. shift = 0.061 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 16 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 16 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.011 OSF 2 0.67825 0.01381 -0.009 FVAR 2 3 0.87034 0.01545 0.024 FVAR 3 Mean shift/esd = 0.024 Maximum = -0.613 for y H2WB Max. shift = 0.058 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 17 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 17 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4951 2.3000 0.1951 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.010 OSF 2 0.67838 0.01381 0.010 FVAR 2 3 0.86999 0.01543 -0.023 FVAR 3 Mean shift/esd = 0.023 Maximum = 0.571 for x H2WB Max. shift = 0.056 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 18 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 18 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.011 OSF 2 0.67826 0.01381 -0.008 FVAR 2 3 0.87033 0.01545 0.022 FVAR 3 Mean shift/esd = 0.023 Maximum = -0.565 for y H2WB Max. shift = 0.054 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 19 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 19 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4953 2.3000 0.1953 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.010 OSF 2 0.67839 0.01381 0.009 FVAR 2 3 0.87000 0.01543 -0.021 FVAR 3 Mean shift/esd = 0.022 Maximum = 0.530 for x H2WB Max. shift = 0.052 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 20 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 20 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.010 OSF 2 0.67828 0.01381 -0.008 FVAR 2 3 0.87032 0.01545 0.021 FVAR 3 Mean shift/esd = 0.021 Maximum = -0.525 for y H2WB Max. shift = 0.050 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 21 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 21 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4953 2.3000 0.1953 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.010 OSF 2 0.67839 0.01381 0.008 FVAR 2 3 0.87002 0.01543 -0.020 FVAR 3 Mean shift/esd = 0.021 Maximum = 0.496 for x H2WB Max. shift = 0.049 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 22 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 22 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.009 OSF 2 0.67829 0.01381 -0.007 FVAR 2 3 0.87032 0.01545 0.019 FVAR 3 Mean shift/esd = 0.020 Maximum = -0.492 for y H2WB Max. shift = 0.047 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 23 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 23 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4954 2.3000 0.1954 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.007 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.009 OSF 2 0.67839 0.01380 0.008 FVAR 2 3 0.87003 0.01543 -0.019 FVAR 3 Mean shift/esd = 0.019 Maximum = 0.467 for x H2WB Max. shift = 0.046 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 24 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 24 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.009 OSF 2 0.67829 0.01381 -0.007 FVAR 2 3 0.87031 0.01545 0.018 FVAR 3 Mean shift/esd = 0.019 Maximum = -0.464 for y H2WB Max. shift = 0.045 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 25 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 25 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4955 2.3000 0.1955 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.009 OSF 2 0.67839 0.01380 0.007 FVAR 2 3 0.87004 0.01543 -0.018 FVAR 3 Mean shift/esd = 0.018 Maximum = 0.442 for x H2WB Max. shift = 0.044 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 26 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 26 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.009 OSF 2 0.67830 0.01381 -0.007 FVAR 2 3 0.87030 0.01545 0.017 FVAR 3 Mean shift/esd = 0.018 Maximum = -0.439 for y H2WB Max. shift = 0.043 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 27 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 27 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4955 2.3000 0.1955 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.008 OSF 2 0.67839 0.01380 0.007 FVAR 2 3 0.87004 0.01543 -0.017 FVAR 3 Mean shift/esd = 0.017 Maximum = 0.420 for x H2WB Max. shift = 0.042 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 28 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 28 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.008 OSF 2 0.67831 0.01381 -0.006 FVAR 2 3 0.87030 0.01544 0.017 FVAR 3 Mean shift/esd = 0.017 Maximum = -0.418 for y H2WB Max. shift = 0.041 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 29 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 29 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4956 2.3000 0.1956 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.008 OSF 2 0.67840 0.01380 0.007 FVAR 2 3 0.87005 0.01543 -0.016 FVAR 3 Mean shift/esd = 0.017 Maximum = 0.400 for x H2WB Max. shift = 0.040 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 30 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 30 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.008 OSF 2 0.67831 0.01381 -0.006 FVAR 2 3 0.87030 0.01544 0.016 FVAR 3 Mean shift/esd = 0.016 Maximum = -0.398 for y H2WB Max. shift = 0.039 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 31 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 31 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4956 2.3000 0.1956 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.008 OSF 2 0.67840 0.01380 0.006 FVAR 2 3 0.87006 0.01543 -0.015 FVAR 3 Mean shift/esd = 0.016 Maximum = 0.382 for x H2WB Max. shift = 0.038 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 32 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 32 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.007 OSF 2 0.67832 0.01380 -0.006 FVAR 2 3 0.87029 0.01544 0.015 FVAR 3 Mean shift/esd = 0.016 Maximum = -0.381 for y H2WB Max. shift = 0.037 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 33 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 33 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4957 2.3000 0.1957 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.007 OSF 2 0.67840 0.01380 0.006 FVAR 2 3 0.87006 0.01543 -0.015 FVAR 3 Mean shift/esd = 0.015 Maximum = 0.366 for x H2WB Max. shift = 0.036 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 34 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 34 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.007 OSF 2 0.67832 0.01380 -0.006 FVAR 2 3 0.87029 0.01544 0.015 FVAR 3 Mean shift/esd = 0.015 Maximum = -0.365 for y H2WB Max. shift = 0.036 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 35 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 35 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4957 2.3000 0.1957 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.007 OSF 2 0.67840 0.01380 0.006 FVAR 2 3 0.87007 0.01543 -0.014 FVAR 3 Mean shift/esd = 0.015 Maximum = 0.351 for x H2WB Max. shift = 0.035 A for H2WB Max. dU = 0.001 for O1 Least-squares cycle 36 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 36 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.007 OSF 2 0.67832 0.01380 -0.005 FVAR 2 3 0.87028 0.01544 0.014 FVAR 3 Mean shift/esd = 0.014 Maximum = -0.350 for y H2WB Max. shift = 0.034 A for H2WB Max. dU =-0.001 for O1 Least-squares cycle 37 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 37 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4957 2.3000 0.1957 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.006 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87007 0.01543 -0.014 FVAR 3 Mean shift/esd = 0.014 Maximum = 0.337 for x H2WB Max. shift = 0.034 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 38 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 38 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.007 OSF 2 0.67833 0.01380 -0.005 FVAR 2 3 0.87028 0.01544 0.013 FVAR 3 Mean shift/esd = 0.014 Maximum = -0.337 for y H2WB Max. shift = 0.033 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 39 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 39 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.006 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87008 0.01543 -0.013 FVAR 3 Mean shift/esd = 0.014 Maximum = 0.325 for x H2WB Max. shift = 0.032 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 40 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 40 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.007 OSF 2 0.67833 0.01380 -0.005 FVAR 2 3 0.87028 0.01544 0.013 FVAR 3 Mean shift/esd = 0.013 Maximum = -0.324 for y H2WB Max. shift = 0.032 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 41 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 41 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.006 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87008 0.01543 -0.013 FVAR 3 Mean shift/esd = 0.013 Maximum = 0.313 for x H2WB Max. shift = 0.031 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 42 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 42 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.006 OSF 2 0.67833 0.01380 -0.005 FVAR 2 3 0.87028 0.01544 0.013 FVAR 3 Mean shift/esd = 0.013 Maximum = -0.313 for y H2WB Max. shift = 0.031 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 43 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 43 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.006 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87009 0.01543 -0.012 FVAR 3 Mean shift/esd = 0.013 Maximum = 0.303 for x H2WB Max. shift = 0.030 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 44 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 44 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.006 OSF 2 0.67833 0.01380 -0.005 FVAR 2 3 0.87027 0.01544 0.012 FVAR 3 Mean shift/esd = 0.013 Maximum = -0.302 for y H2WB Max. shift = 0.030 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 45 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 45 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87009 0.01543 -0.012 FVAR 3 Mean shift/esd = 0.012 Maximum = 0.292 for x H2WB Max. shift = 0.029 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 46 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 46 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67834 0.01380 -0.005 FVAR 2 3 0.87027 0.01544 0.012 FVAR 3 Mean shift/esd = 0.012 Maximum = -0.292 for y H2WB Max. shift = 0.029 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 47 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 47 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 47 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 47 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.005 FVAR 2 3 0.87009 0.01543 -0.012 FVAR 3 Mean shift/esd = 0.012 Maximum = 0.283 for x H2WB Max. shift = 0.028 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 48 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 48 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 48 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 48 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.006 OSF 2 0.67834 0.01380 -0.004 FVAR 2 3 0.87027 0.01544 0.011 FVAR 3 Mean shift/esd = 0.012 Maximum = -0.283 for y H2WB Max. shift = 0.028 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 49 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 49 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 49 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4958 2.3000 0.1958 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 49 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87010 0.01543 -0.011 FVAR 3 Mean shift/esd = 0.012 Maximum = 0.274 for x H2WB Max. shift = 0.027 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 50 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 50 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 50 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 50 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67834 0.01380 -0.004 FVAR 2 3 0.87027 0.01544 0.011 FVAR 3 Mean shift/esd = 0.011 Maximum = -0.274 for y H2WB Max. shift = 0.027 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 51 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 51 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 51 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 51 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87010 0.01543 -0.011 FVAR 3 Mean shift/esd = 0.011 Maximum = 0.266 for x H2WB Max. shift = 0.027 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 52 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 52 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 52 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4965 2.3000 0.1965 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 52 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67834 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.011 FVAR 3 Mean shift/esd = 0.011 Maximum = -0.266 for y H2WB Max. shift = 0.026 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 53 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 53 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 53 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 53 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87010 0.01543 -0.010 FVAR 3 Mean shift/esd = 0.011 Maximum = 0.258 for x H2WB Max. shift = 0.026 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 54 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 54 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 54 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 54 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67834 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.010 FVAR 3 Mean shift/esd = 0.011 Maximum = -0.258 for y H2WB Max. shift = 0.026 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 55 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 55 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 55 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 55 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87011 0.01543 -0.010 FVAR 3 Mean shift/esd = 0.011 Maximum = 0.250 for x H2WB Max. shift = 0.025 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 56 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 56 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 56 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 56 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67834 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.010 FVAR 3 Mean shift/esd = 0.010 Maximum = -0.250 for y H2WB Max. shift = 0.025 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 57 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 57 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 57 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 57 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.005 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87011 0.01543 -0.010 FVAR 3 Mean shift/esd = 0.010 Maximum = 0.244 for x H2WB Max. shift = 0.024 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 58 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 58 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 58 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 58 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67835 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.010 FVAR 3 Mean shift/esd = 0.010 Maximum = -0.243 for y H2WB Max. shift = 0.024 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 59 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 59 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 59 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 59 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87011 0.01543 -0.010 FVAR 3 Mean shift/esd = 0.010 Maximum = 0.237 for x H2WB Max. shift = 0.024 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 60 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 60 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 60 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 60 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.010 FVAR 3 Mean shift/esd = 0.010 Maximum = -0.237 for y H2WB Max. shift = 0.023 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 61 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 61 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 61 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 61 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87011 0.01543 -0.009 FVAR 3 Mean shift/esd = 0.010 Maximum = 0.231 for x H2WB Max. shift = 0.023 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 62 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 62 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 62 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 62 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.004 FVAR 2 3 0.87026 0.01544 0.009 FVAR 3 Mean shift/esd = 0.010 Maximum = -0.231 for y H2WB Max. shift = 0.023 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 63 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 63 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 63 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 63 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87011 0.01543 -0.009 FVAR 3 Mean shift/esd = 0.010 Maximum = 0.225 for x H2WB Max. shift = 0.023 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 64 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 64 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 64 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 64 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.005 OSF 2 0.67835 0.01380 -0.004 FVAR 2 3 0.87025 0.01544 0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = -0.225 for y H2WB Max. shift = 0.022 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 65 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 65 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 65 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4959 2.3000 0.1959 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 65 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.004 FVAR 2 3 0.87012 0.01543 -0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = 0.219 for x H2WB Max. shift = 0.022 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 66 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 66 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 66 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 66 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = -0.219 for y H2WB Max. shift = 0.022 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 67 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 67 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 67 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 67 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87012 0.01543 -0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = 0.213 for x H2WB Max. shift = 0.021 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 68 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 68 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 68 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 68 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = -0.213 for y H2WB Max. shift = 0.021 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 69 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 69 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 69 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 69 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87012 0.01543 -0.009 FVAR 3 Mean shift/esd = 0.009 Maximum = 0.208 for x H2WB Max. shift = 0.021 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 70 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 70 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 70 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 70 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.008 FVAR 3 Mean shift/esd = 0.009 Maximum = -0.208 for y H2WB Max. shift = 0.021 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 71 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 71 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 71 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 71 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87012 0.01543 -0.008 FVAR 3 Mean shift/esd = 0.009 Maximum = 0.203 for x H2WB Max. shift = 0.020 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 72 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 72 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 72 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 72 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.008 FVAR 3 Mean shift/esd = 0.009 Maximum = -0.203 for y H2WB Max. shift = 0.020 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 73 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 73 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 73 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 73 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.004 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87012 0.01543 -0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = 0.198 for x H2WB Max. shift = 0.020 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 74 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 74 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 74 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 74 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = -0.198 for y H2WB Max. shift = 0.020 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 75 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 75 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 75 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 75 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87012 0.01543 -0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = 0.193 for x H2WB Max. shift = 0.019 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 76 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 76 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 76 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 76 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87025 0.01544 0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = -0.193 for y H2WB Max. shift = 0.019 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 77 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 77 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 77 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 77 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = 0.188 for x H2WB Max. shift = 0.019 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 78 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 78 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 78 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 78 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67835 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = -0.188 for y H2WB Max. shift = 0.019 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 79 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 79 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 79 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 79 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87013 0.01544 -0.008 FVAR 3 Mean shift/esd = 0.008 Maximum = 0.184 for x H2WB Max. shift = 0.019 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 80 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 80 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 80 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 80 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.008 Maximum = -0.184 for y H2WB Max. shift = 0.018 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 81 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 81 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 81 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 81 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.008 Maximum = 0.180 for x H2WB Max. shift = 0.018 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 82 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 82 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 82 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 82 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.004 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.008 Maximum = -0.180 for y H2WB Max. shift = 0.018 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 83 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 83 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 83 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 83 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.176 for x H2WB Max. shift = 0.018 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 84 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 84 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 84 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 84 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.176 for y H2WB Max. shift = 0.018 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 85 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 85 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 85 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 85 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67840 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.172 for x H2WB Max. shift = 0.017 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 86 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 86 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 86 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 86 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.172 for y H2WB Max. shift = 0.017 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 87 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 87 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 87 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 87 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67839 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.168 for x H2WB Max. shift = 0.017 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 88 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 88 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 88 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 88 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.168 for y H2WB Max. shift = 0.017 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 89 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 89 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 89 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 89 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67839 0.01380 0.003 FVAR 2 3 0.87013 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.164 for x H2WB Max. shift = 0.017 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 90 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 90 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 90 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 90 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.164 for y H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 91 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 91 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 91 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 91 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.003 FVAR 2 3 0.87014 0.01543 -0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.161 for x H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 92 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 92 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 92 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 92 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.003 FVAR 2 3 0.87024 0.01544 0.007 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.161 for y H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 93 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 93 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 93 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 93 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.003 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.157 for x H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 94 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 94 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 94 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 94 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87024 0.01544 0.006 FVAR 3 Mean shift/esd = 0.007 Maximum = -0.157 for y H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 95 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 95 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 95 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4960 2.3000 0.1960 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 95 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01544 -0.006 FVAR 3 Mean shift/esd = 0.007 Maximum = 0.154 for x H2WB Max. shift = 0.016 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 96 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 96 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 96 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 96 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.154 for y H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 97 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 97 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 97 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 97 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.151 for x H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 98 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 98 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 98 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 98 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.003 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.151 for y H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 99 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 99 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 99 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 99 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.148 for x H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 100 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 100 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 100 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 100 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.147 for y H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 101 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 101 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 101 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 101 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01544 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.144 for x H2WB Max. shift = 0.015 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 102 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 102 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 102 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 102 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.144 for y H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 103 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 103 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 103 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 103 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.141 for x H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 104 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 104 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 104 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 104 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.141 for y H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 105 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 105 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 105 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 105 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.003 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.139 for x H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 106 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 106 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 106 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 106 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.139 for y H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 107 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 107 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 107 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 107 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87014 0.01543 -0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.136 for x H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 108 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 108 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 108 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 108 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.006 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.136 for y H2WB Max. shift = 0.014 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 109 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 109 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 109 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 109 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01543 -0.005 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.133 for x H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 110 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 110 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 110 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 110 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.133 for y H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 111 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 111 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 111 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 111 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.006 Maximum = 0.130 for x H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 112 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 112 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 112 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 112 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.006 Maximum = -0.130 for y H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 113 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 113 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 113 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 113 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01543 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.128 for x H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 114 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 114 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 114 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 114 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.128 for y H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 115 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 115 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 115 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 115 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.125 for x H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 116 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 116 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 116 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 116 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67836 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.125 for y H2WB Max. shift = 0.013 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 117 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 117 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 117 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 117 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.123 for x H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 118 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 118 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 118 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 118 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.123 for y H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 119 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 119 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 119 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 119 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.121 for x H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 120 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 120 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 120 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 120 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87023 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.121 for y H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 121 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1126 before cycle 121 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 121 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 121 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01381 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.118 for x H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 122 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 122 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 122 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 122 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.118 for y H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 123 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 123 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 123 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 123 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.116 for x H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 124 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 124 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 124 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 124 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.116 for y H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 125 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 125 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 125 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 125 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.114 for x H2WB Max. shift = 0.012 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 126 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 126 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 126 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 126 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.114 for y H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 127 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 127 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 127 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 127 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01543 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.112 for x H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 128 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 128 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 128 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 128 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.111 for y H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 129 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 129 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 129 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 129 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01543 -0.005 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.109 for x H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 130 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 130 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 130 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 130 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.109 for y H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 131 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 131 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 131 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 131 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01543 -0.004 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.107 for x H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 132 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 132 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 132 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 132 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.005 Maximum = -0.107 for y H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 133 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 133 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 133 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 133 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87015 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.105 for x H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 134 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 134 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 134 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4964 2.3000 0.1964 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 134 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.105 for y H2WB Max. shift = 0.011 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 135 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 135 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 135 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 135 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.103 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 136 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 136 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 136 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 136 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.103 for y H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 137 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 137 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 137 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 137 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.101 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 138 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 138 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 138 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 138 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.101 for y H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 139 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 139 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 139 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 139 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.099 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 140 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 140 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 140 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 140 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.099 for y H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 141 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 141 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 141 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 141 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.098 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 142 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 142 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 142 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 142 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.098 for y H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 143 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 143 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 143 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 143 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.096 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 144 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 144 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 144 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 144 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.096 for y H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 145 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 145 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 145 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 145 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.094 for x H2WB Max. shift = 0.010 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 146 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 146 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 146 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 146 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.094 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 147 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 147 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 147 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 147 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.092 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 148 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 148 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 148 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 148 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.002 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.092 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 149 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 149 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 149 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 149 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.002 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.091 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 150 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 150 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 150 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 150 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.091 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 151 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 151 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 151 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 151 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.089 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 152 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 152 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 152 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 152 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87022 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.089 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 153 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 153 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 153 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 153 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.088 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 154 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 154 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 154 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 154 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.087 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 155 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 155 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 155 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 155 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.086 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 156 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 156 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 156 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 156 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.004 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.086 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 157 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 157 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 157 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 157 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.085 for x H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 158 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 158 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 158 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 158 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.084 for y H2WB Max. shift = 0.009 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 159 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 159 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 159 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 159 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.004 Maximum = 0.083 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 160 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 160 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 160 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 160 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.004 Maximum = -0.083 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 161 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 161 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 161 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4961 2.3000 0.1961 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 161 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.082 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 162 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 162 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 162 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 162 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.082 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 163 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 163 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 163 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 163 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.002 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.080 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 164 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 164 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 164 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 164 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.002 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.080 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 165 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 165 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 165 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 165 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.079 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 166 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 166 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 166 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 166 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.079 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 167 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 167 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 167 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 167 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.077 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 168 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 168 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 168 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 168 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.077 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 169 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 169 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 169 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 169 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.076 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 170 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 170 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 170 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 170 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.076 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 171 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 171 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 171 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 171 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.075 for x H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 172 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 172 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 172 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 172 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.075 for y H2WB Max. shift = 0.008 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 173 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 173 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 173 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 173 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01544 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.074 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 174 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 174 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 174 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 174 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.074 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 175 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 175 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 175 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 175 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87016 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.072 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 176 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 176 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 176 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 176 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.072 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 177 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 177 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 177 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 177 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.071 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 178 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 178 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 178 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 178 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.071 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 179 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 179 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 179 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 179 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.070 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 180 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 180 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 180 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 180 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.070 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 181 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 181 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 181 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 181 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.069 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 182 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 182 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 182 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 182 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.069 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 183 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 183 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 183 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 183 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.068 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 184 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 184 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 184 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 184 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.068 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 185 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 185 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 185 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 185 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.066 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 186 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 186 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 186 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 186 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.066 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 187 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 187 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 187 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 187 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.065 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 188 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 188 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 188 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 188 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.065 for y H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 189 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 189 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 189 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 189 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.064 for x H2WB Max. shift = 0.007 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 190 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 190 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 190 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 190 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67837 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.064 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 191 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 191 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 191 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 191 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.063 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 192 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 192 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 192 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 192 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.063 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 193 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 193 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 193 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 193 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.062 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 194 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 194 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 194 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 194 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01543 0.003 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.062 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 195 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 195 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 195 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 195 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.061 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 196 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 196 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 196 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 196 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.061 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 197 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 197 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 197 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 197 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.060 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 198 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 198 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 198 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 198 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.060 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 199 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 199 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 199 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 199 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.059 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 200 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 200 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 200 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 200 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.002 FVAR 3 Mean shift/esd = 0.003 Maximum = -0.059 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 201 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 201 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 201 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 201 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.058 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 202 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 202 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 202 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 202 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01544 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.058 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 203 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 203 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 203 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 203 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.057 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 204 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 204 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 204 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 204 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.057 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 205 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 205 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 205 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 205 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.056 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 206 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 206 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 206 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 206 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.056 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 207 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 207 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 207 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 207 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.055 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 208 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 208 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 208 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 208 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.055 for y H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 209 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 209 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 209 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 209 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.054 for x H2WB Max. shift = 0.006 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 210 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 210 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 210 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 210 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01544 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.054 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 211 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 211 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 211 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 211 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.053 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 212 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 212 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 212 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 212 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87021 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.053 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 213 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 213 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 213 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 213 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.052 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 214 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 214 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 214 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 214 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01544 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.052 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 215 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 215 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 215 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 215 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.052 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 216 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 216 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 216 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 216 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.052 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 217 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 217 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 217 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 217 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.051 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 218 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 218 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 218 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 218 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.051 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 219 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 219 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 219 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 219 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.050 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 220 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 220 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 220 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 220 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.050 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 221 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 221 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 221 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 221 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.049 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 222 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 222 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 222 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 222 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.049 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 223 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 223 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 223 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 223 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01543 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.048 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 224 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 224 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 224 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 224 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.048 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 225 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 225 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 225 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 225 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.047 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 226 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 226 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 226 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 226 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.047 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 227 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 227 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 227 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 227 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.047 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 228 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 228 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 228 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 228 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.047 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 229 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 229 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 229 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 229 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.046 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 230 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 230 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 230 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 230 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.046 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 231 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 231 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 231 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 231 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.045 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 232 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 232 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 232 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 232 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.045 for y H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 233 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 233 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 233 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 233 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.044 for x H2WB Max. shift = 0.005 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 234 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 234 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 234 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 234 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.044 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 235 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 235 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 235 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 235 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.044 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 236 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 236 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 236 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 236 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.044 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 237 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 237 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 237 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 237 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.043 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 238 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 238 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 238 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 238 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01544 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.043 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 239 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 239 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 239 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 239 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87017 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.042 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 240 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 240 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 240 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 240 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.042 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 241 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 241 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 241 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 241 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.042 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 242 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 242 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 242 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 242 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.042 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 243 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 243 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 243 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 243 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.041 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 244 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 244 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 244 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 244 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.041 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 245 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 245 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 245 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 245 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.040 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 246 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 246 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 246 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 246 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.040 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 247 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 247 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 247 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 247 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.039 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 248 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 248 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 248 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 248 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.039 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 249 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 249 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 249 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 249 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.039 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 250 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 250 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 250 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 250 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.039 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 251 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 251 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 251 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 251 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.038 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 252 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 252 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 252 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 252 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.038 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 253 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 253 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 253 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 253 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.037 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 254 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 254 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 254 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 254 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01544 0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.037 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 255 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 255 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 255 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 255 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.002 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.037 for x H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 256 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 256 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 256 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 256 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.037 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 257 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 257 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 257 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 257 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.036 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 258 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 258 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 258 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 258 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.036 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 259 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 259 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 259 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 259 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.036 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 260 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 260 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 260 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 260 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.035 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 261 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 261 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 261 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 261 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = 0.035 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 262 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 262 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 262 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 262 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.035 for y H2WB Max. shift = 0.004 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 263 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 263 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 263 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 263 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.034 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 264 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 264 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 264 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 264 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.034 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 265 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 265 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 265 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 265 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.034 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 266 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 266 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 266 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 266 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 -0.001 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.034 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 267 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 267 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 267 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 267 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.001 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.033 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 268 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 268 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 268 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 268 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.033 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 269 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 269 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 269 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 269 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.033 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 270 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 270 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 270 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 270 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.032 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 271 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 271 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 271 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 271 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.032 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 272 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 272 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 272 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 272 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.032 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 273 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 273 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 273 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 273 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.031 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 274 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 274 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 274 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 274 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.031 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 275 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 275 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 275 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 275 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.031 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 276 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 276 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 276 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 276 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.031 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 277 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 277 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 277 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 277 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.030 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 278 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 278 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 278 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 278 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.030 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 279 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 279 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 279 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 279 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.030 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 280 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 280 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 280 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 280 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.030 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 281 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 281 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 281 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 281 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.029 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 282 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 282 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 282 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 282 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.029 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 283 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 283 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 283 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 283 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.029 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 284 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 284 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 284 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 284 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.029 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 285 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 285 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 285 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 285 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.028 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 286 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 286 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 286 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 286 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.028 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 287 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 287 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 287 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 287 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.028 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 288 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 288 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 288 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 288 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.028 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 289 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 289 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 289 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 289 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.027 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 290 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 290 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 290 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 290 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.027 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 291 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 291 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 291 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 291 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.027 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 292 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 292 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 292 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 292 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.026 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 293 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 293 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 293 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 293 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.026 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 294 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 294 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 294 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 294 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.026 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 295 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 295 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 295 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 295 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.026 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 296 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 296 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 296 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 296 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.025 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 297 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 297 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 297 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 297 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.025 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 298 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 298 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 298 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 298 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.025 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 299 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 299 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 299 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 299 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.025 for y H2WB Max. shift = 0.003 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 300 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 300 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 300 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 300 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.025 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 301 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 301 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 301 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 301 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.024 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 302 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 302 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 302 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 302 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.024 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 303 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 303 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 303 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 303 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.024 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 304 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 304 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 304 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 304 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.024 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 305 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 305 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 305 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 305 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 306 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 306 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 306 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 306 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 307 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 307 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 307 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 307 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 308 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 308 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 308 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 308 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 309 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 309 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 309 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 309 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 310 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 310 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 310 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 310 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.023 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 311 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 311 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 311 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 311 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.022 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 312 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 312 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 312 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 312 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.022 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 313 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 313 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 313 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 313 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.022 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 314 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 314 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 314 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 314 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.022 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 315 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 315 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 315 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 315 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 316 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 316 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 316 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 316 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 317 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 317 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 317 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 317 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 318 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 318 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 318 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 318 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 319 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 319 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 319 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 319 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 320 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 320 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 320 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 320 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.021 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 321 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 321 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 321 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 321 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.020 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 322 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 322 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 322 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 322 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.020 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 323 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 323 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 323 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 323 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.020 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 324 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 324 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 324 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 324 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.020 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 325 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 325 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 325 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 325 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.020 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 326 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 326 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 326 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 326 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 327 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 327 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 327 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 327 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 328 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 328 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 328 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 328 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87020 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 329 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 329 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 329 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 329 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 330 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 330 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 330 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 330 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 331 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 331 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 331 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 331 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.019 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 332 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 332 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 332 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 332 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 333 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 333 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 333 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 333 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 334 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 334 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 334 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 334 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 335 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 335 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 335 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 335 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67839 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 336 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 336 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 336 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 336 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 -0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 337 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 337 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 337 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 337 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 338 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 338 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 338 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 338 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.018 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 339 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 339 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 339 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 339 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 340 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 340 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 340 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 340 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 341 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 341 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 341 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 341 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 342 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 342 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 342 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 342 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 343 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 343 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 343 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 343 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 344 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 344 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 344 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 344 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 345 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 345 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 345 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 345 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 346 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 346 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 346 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 346 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.017 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 347 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 347 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 347 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 347 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 348 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 348 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 348 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 348 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 349 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 349 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 349 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 349 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 350 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 350 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 350 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 350 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 351 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 351 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 351 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 351 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 352 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 352 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 352 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 352 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 353 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 353 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 353 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 353 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 354 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 354 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 354 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 354 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.016 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 355 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 355 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 355 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 355 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 356 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 356 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 356 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 356 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 357 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 357 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 357 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 357 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 358 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 358 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 358 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 358 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 359 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 359 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 359 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 359 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 360 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 360 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 360 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 360 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 361 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 361 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 361 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 361 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.015 for y H2WB Max. shift = 0.002 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 362 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 362 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 362 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 362 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.015 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 363 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 363 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 363 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 363 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.015 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 364 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 364 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 364 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 364 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.015 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 365 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 365 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 365 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 365 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 366 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 366 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 366 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 366 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 367 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 367 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 367 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 367 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 368 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 368 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 368 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 368 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 369 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 369 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 369 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 369 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 370 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 370 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 370 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 370 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 371 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 371 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 371 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 371 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 372 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 372 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 372 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 372 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 373 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 373 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 373 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 373 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 374 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 374 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 374 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 374 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 375 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 375 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 375 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 375 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 376 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 376 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 376 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 376 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.014 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 377 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 377 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 377 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 377 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 378 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 378 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 378 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 378 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01543 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 379 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 379 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 379 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 379 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 380 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 380 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 380 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 380 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 381 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 381 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 381 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 381 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 382 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 382 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 382 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 382 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 383 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 383 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 383 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 383 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 384 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 384 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 384 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 384 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 385 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 385 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 385 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 385 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.013 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 386 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 386 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 386 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 386 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 387 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 387 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 387 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 387 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 388 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 388 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 388 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 388 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 389 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 389 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 389 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 389 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 390 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 390 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 390 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 390 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 391 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 391 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 391 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 391 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 392 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 392 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 392 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 392 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 393 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 393 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 393 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 393 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01544 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 394 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 394 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 394 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 394 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 395 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 395 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 395 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 395 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 396 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 396 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 396 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 396 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.012 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 397 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 397 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 397 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 397 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 -0.001 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.011 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 398 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 398 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 398 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 398 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.011 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 399 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 399 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 399 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 399 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.001 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87018 0.01543 0.000 FVAR 3 Mean shift/esd = 0.001 Maximum = 0.011 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Least-squares cycle 400 Maximum vector length = 511 Memory required = 3429 / 290892 wR2 = 0.1125 before cycle 400 for 3666 data and 233 / 233 parameters Disagreeable restraints before cycle 400 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4963 2.3000 0.1963 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 400 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.07795 0.00015 0.000 OSF 2 0.67838 0.01380 0.000 FVAR 2 3 0.87019 0.01544 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.011 for y H2WB Max. shift = 0.001 A for H2WB Max. dU = 0.000 for O1 Largest correlation matrix elements 0.987 y H2WB / x H2WB 0.774 y H2WC / z H2WB -0.662 U13 O1 / y O1 0.942 z H2WC / z H2WA 0.773 y C102_b / x C102_b -0.661 U13 O1 / z O1 0.937 U11 O1 / x O1 0.766 z O1 / y O1 -0.659 z H2WC / y H2WC -0.819 U13 O1 / U11 O1 -0.755 x H2WC / x H2WB 0.656 z O1 / x O1 0.795 z H2WA / y H2WA -0.755 z C102_b / x C102_b 0.645 y H2WC / y H2WB -0.793 U13 O1 / x O1 0.753 y O1 / x O1 0.643 U11 O1 / z O1 -0.793 x H2WC / y H2WB 0.719 U11 O1 / y O1 0.617 z C101_b / x C101_b 0.775 z H2WC / y H2WA -0.690 x H2WC / z H2WB 0.594 y H2WC / x H2WB Idealized hydrogen atom generation before cycle 401 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.6876 1.0185 1.0600 23 0.990 0.000 C1_a C2_a S1 H1B 0.7189 0.9197 0.9901 23 0.990 0.000 C1_a C2_a S1 H2A 0.6808 1.0709 0.8695 23 0.990 0.000 C2_a C1_a S2 H2B 0.7039 1.2272 0.9337 23 0.990 0.000 C2_a C1_a S2 H9A 0.3403 0.6625 0.8753 23 0.990 0.000 C9_a C10_a S7 H9B 0.3136 0.7194 0.7882 23 0.990 0.000 C9_a C10_a S7 H10A 0.3615 0.5338 0.6975 23 0.990 0.000 C10_a C9_a S8 H10B 0.3345 0.3996 0.7644 23 0.990 0.000 C10_a C9_a S8 H10C 0.7200 0.9024 0.9618 23 0.990 0.000 C101_b C102_b S1 H10D 0.6893 0.9454 0.8794 23 0.990 0.000 C101_b C102_b S1 H10E 0.7034 1.2307 0.9726 23 0.990 0.000 C102_b C101_b S2 H10F 0.6803 1.1204 1.0535 23 0.990 0.000 C102_b C101_b S2 H10G 0.3188 0.7214 0.7351 23 0.990 0.000 C109_b C110_b S7 H10H 0.3598 0.6492 0.6859 23 0.990 0.000 C109_b C110_b S7 H11A 0.3304 0.4073 0.7895 23 0.990 0.000 C110_b C109_b S8 H11B 0.3430 0.5540 0.8706 23 0.990 0.000 C110_b C109_b S8 pcca in Pcca ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Cl1_a 0.25000 0.50000 0.94928 0.17000 0.02593 0.03621 0.03923 0.00000 0.00000 -0.00052 0.03379 0.00082 0.00000 0.00000 0.00006 0.00000 0.00035 0.00040 0.00046 0.00000 0.00000 0.00030 0.00020 Br1_b 0.25000 0.50000 0.94928 0.33000 0.02593 0.03621 0.03923 0.00000 0.00000 -0.00052 0.03379 0.00082 0.00000 0.00000 0.00006 0.00000 0.00035 0.00040 0.00046 0.00000 0.00000 0.00030 0.00020 C1_a 0.69019 0.96349 0.99801 0.87019 0.02177 0.02943 0.05725 -0.00800 -0.00468 -0.00448 0.03615 0.00984 0.00019 0.00086 0.00053 0.01544 0.00263 0.00297 0.00468 0.00310 0.00314 0.00206 0.00177 H1A_a 0.68756 1.01849 1.06001 0.87019 0.04338 0.01544 0.00000 H1B_a 0.71886 0.91974 0.99008 0.87019 0.04338 0.01544 0.00000 C2_a 0.68150 1.12801 0.93134 0.87019 0.02818 0.03144 0.05547 0.00090 -0.00058 -0.01288 0.03836 0.01303 0.00018 0.00096 0.00049 0.01544 0.00285 0.00302 0.00465 0.00315 0.00294 0.00222 0.00184 H2A_a 0.68085 1.07090 0.86947 0.87019 0.04604 0.01544 0.00000 H2B_a 0.70394 1.22724 0.93366 0.87019 0.04604 0.01544 0.00000 C3 0.60097 1.04815 0.94333 1.00000 0.02242 0.02557 0.04588 0.00137 -0.00529 -0.00550 0.03129 0.00697 0.00012 0.00060 0.00031 0.00000 0.00186 0.00199 0.00271 0.00183 0.00187 0.00156 0.00095 C4 0.61062 0.85414 0.95735 1.00000 0.02000 0.02510 0.04602 0.00534 -0.00094 -0.00634 0.03037 0.00707 0.00012 0.00060 0.00030 0.00000 0.00185 0.00200 0.00273 0.00181 0.00181 0.00152 0.00094 C5 0.53522 0.85595 0.90493 1.00000 0.02314 0.02311 0.03331 -0.00079 -0.00187 0.00161 0.02652 0.00682 0.00012 0.00057 0.00029 0.00000 0.00185 0.00186 0.00235 0.00170 0.00174 0.00149 0.00085 C6 0.49660 0.80233 0.87878 1.00000 0.02258 0.01996 0.03741 0.00236 -0.00055 0.00106 0.02665 0.00682 0.00012 0.00054 0.00029 0.00000 0.00184 0.00174 0.00254 0.00165 0.00172 0.00146 0.00088 C7 0.43155 0.61012 0.83135 1.00000 0.02094 0.02730 0.03458 -0.00125 0.00111 -0.00314 0.02761 0.00686 0.00012 0.00058 0.00029 0.00000 0.00180 0.00196 0.00242 0.00174 0.00168 0.00156 0.00087 C8 0.42169 0.80515 0.82232 1.00000 0.01940 0.02415 0.02868 0.00173 -0.00017 -0.00229 0.02408 0.00657 0.00011 0.00056 0.00027 0.00000 0.00179 0.00183 0.00224 0.00161 0.00158 0.00145 0.00083 C9_a 0.34160 0.68822 0.80927 0.67838 0.02198 0.03313 0.04102 -0.00194 -0.00091 -0.00269 0.03204 0.01162 0.00018 0.00091 0.00059 0.01380 0.00306 0.00362 0.00529 0.00316 0.00311 0.00253 0.00200 H9A_a 0.34030 0.66245 0.87525 0.67838 0.03845 0.01380 0.00000 H9B_a 0.31359 0.71938 0.78824 0.67838 0.03845 0.01380 0.00000 C10_a 0.35635 0.50202 0.76206 0.67838 0.02404 0.02467 0.03395 -0.00188 -0.00541 -0.00517 0.02755 0.01176 0.00021 0.00100 0.00061 0.01380 0.00319 0.00321 0.00500 0.00355 0.00341 0.00244 0.00191 H10A_a 0.36148 0.53378 0.69754 0.67838 0.03306 0.01380 0.00000 H10B_a 0.33451 0.39964 0.76439 0.67838 0.03306 0.01380 0.00000 S1 0.65736 0.74677 0.98840 1.00000 0.01986 0.02631 0.08101 0.00892 -0.01091 -0.00409 0.04239 0.00207 0.00003 0.00016 0.00010 0.00000 0.00049 0.00051 0.00095 0.00058 0.00055 0.00041 0.00032 S2 0.63368 1.25340 0.95345 1.00000 0.03136 0.02245 0.07454 0.00477 -0.01813 -0.00773 0.04278 0.00195 0.00003 0.00016 0.00010 0.00000 0.00056 0.00050 0.00094 0.00054 0.00058 0.00043 0.00033 S3 0.55187 1.10276 0.90420 1.00000 0.02456 0.02131 0.04939 0.00254 -0.00751 -0.00203 0.03176 0.00180 0.00003 0.00015 0.00008 0.00000 0.00048 0.00046 0.00071 0.00046 0.00047 0.00038 0.00026 S4 0.57169 0.67931 0.93610 1.00000 0.01787 0.02093 0.04733 0.00239 -0.00250 -0.00245 0.02871 0.00175 0.00003 0.00014 0.00008 0.00000 0.00044 0.00045 0.00067 0.00044 0.00043 0.00036 0.00025 S5 0.48097 0.55436 0.87075 1.00000 0.01951 0.02155 0.04174 0.00088 -0.00232 -0.00099 0.02760 0.00171 0.00003 0.00014 0.00008 0.00000 0.00044 0.00046 0.00064 0.00043 0.00043 0.00035 0.00024 S6 0.45979 0.98034 0.84900 1.00000 0.02022 0.02177 0.05089 0.00171 -0.00715 -0.00207 0.03096 0.00175 0.00003 0.00014 0.00008 0.00000 0.00044 0.00046 0.00070 0.00046 0.00046 0.00037 0.00026 S7 0.37454 0.90591 0.78869 1.00000 0.02147 0.02571 0.04439 0.00285 -0.00624 -0.00172 0.03052 0.00177 0.00003 0.00015 0.00008 0.00000 0.00047 0.00048 0.00068 0.00045 0.00045 0.00038 0.00025 S8 0.40203 0.39880 0.81028 1.00000 0.02817 0.02257 0.08314 0.00051 -0.01666 -0.00478 0.04462 0.00198 0.00003 0.00016 0.00010 0.00000 0.00055 0.00051 0.00100 0.00056 0.00058 0.00042 0.00034 C101_b 0.69151 0.93762 0.94619 0.12981 0.03020 0.03109 0.06101 0.00727 0.02082 -0.00094 0.04077 0.08521 0.00123 0.00398 0.00378 0.01544 0.01905 0.02097 0.03563 0.02146 0.02411 0.01504 0.01322 H10C_b 0.72004 0.90244 0.96178 0.12981 0.04892 0.01544 0.00000 H10D_b 0.68935 0.94537 0.87939 0.12981 0.04892 0.01544 0.00000 C102_b 0.68088 1.13669 0.98690 0.12981 0.05873 0.05335 0.10861 -0.01061 -0.04029 -0.01756 0.07356 0.06352 0.00125 0.00709 0.00473 0.01544 0.03169 0.03188 0.05907 0.03839 0.03882 0.02430 0.02243 H10E_b 0.70335 1.23074 0.97264 0.12981 0.08828 0.01544 0.00000 H10F_b 0.68034 1.12040 1.05355 0.12981 0.08828 0.01544 0.00000 C109_b 0.34784 0.68696 0.74513 0.32162 0.02111 0.04296 0.05373 -0.00134 -0.01113 -0.01339 0.03926 0.02099 0.00043 0.00184 0.00128 0.01380 0.00682 0.00856 0.01283 0.00799 0.00745 0.00584 0.00487 H10G_b 0.31877 0.72143 0.73514 0.32162 0.04712 0.01380 0.00000 H10H_b 0.35976 0.64917 0.68592 0.32162 0.04712 0.01380 0.00000 C110_b 0.35037 0.51019 0.80865 0.32162 0.02674 0.03894 0.02335 -0.00357 -0.00593 -0.00158 0.02968 0.02996 0.00038 0.00237 0.00117 0.01380 0.00725 0.00833 0.00974 0.00773 0.00693 0.00595 0.00406 H11A_b 0.33038 0.40733 0.78955 0.32162 0.03561 0.01380 0.00000 H11B_b 0.34303 0.55398 0.87062 0.32162 0.03561 0.01380 0.00000 O1 0.24581 0.50205 1.15586 0.50000 0.03267 0.06251 0.12317 0.00862 -0.02740 -0.02107 0.07278 0.04039 0.00079 0.00172 0.00046 0.00000 0.01010 0.00383 0.00590 0.01101 0.01009 0.00341 0.00395 H1WA 0.25119 0.52375 1.09953 0.50000 0.10918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H1WB 0.25154 0.39626 1.18594 0.50000 0.10918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.26991 0.82231 1.28278 1.00000 0.05106 0.05437 0.05431 0.00471 -0.00211 0.00225 0.05325 0.00647 0.00011 0.00058 0.00025 0.00000 0.00211 0.00214 0.00233 0.00183 0.00186 0.00182 0.00092 H2WA 0.26337 0.75781 1.33051 1.00000 0.07987 0.09492 0.00180 0.00654 0.00203 0.00000 0.00000 H2WB 0.25503 0.92665 1.28025 0.50000 0.07987 0.17145 0.00243 0.00823 0.00443 0.00000 0.00000 H2WC 0.26350 0.74924 1.23777 0.50000 0.07987 0.06269 0.00296 0.00778 0.00226 0.00000 0.00000 Final Structure Factor Calculation for pcca in Pcca Total number of l.s. parameters = 233 Maximum vector length = 511 Memory required = 3196 / 25039 wR2 = 0.1125 before cycle 401 for 3666 data and 0 / 233 parameters Disagreeable restraints before cycle 401 Observed Target Error Sigma Restraint 1.5337 1.3700 0.1637 0.0100 DANG H1WA H1WB 2.4962 2.3000 0.1962 0.0300 DANG H2WA Cl1_$2a Summary of restraints applied in cycle 401 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 5. 8. 14. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.022 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.006 0.097 0.022 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.125 for 27 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0399 * P )^2 + 7.98 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0474 for 2841 Fo > 4sig(Fo) and 0.0698 for all 3666 data wR2 = 0.1125, GooF = S = 1.080, Restrained GooF = 1.125 for all data Occupancy sum of asymmetric unit = 20.00 for non-hydrogen and 11.00 for hydrogen atoms Principal mean square atomic displacements U 0.0392 0.0362 0.0259 Cl1_a 0.0392 0.0362 0.0259 Br1_b 0.0597 0.0306 0.0181 C1_a 0.0556 0.0427 0.0168 C2_a 0.0473 0.0287 0.0178 C3 0.0475 0.0280 0.0155 C4 0.0338 0.0244 0.0215 C5 0.0377 0.0229 0.0193 C6 0.0350 0.0282 0.0196 C7 0.0294 0.0244 0.0185 C8 0.0415 0.0334 0.0213 C9_a 0.0363 0.0288 0.0175 C10_a 0.0844 0.0256 0.0172 S1 0.0820 0.0290 0.0174 S2 0.0518 0.0232 0.0203 S3 0.0478 0.0219 0.0165 S4 0.0420 0.0218 0.0190 S5 0.0526 0.0224 0.0179 S6 0.0465 0.0254 0.0197 S7 0.0878 0.0275 0.0185 S8 0.0724 0.0316 0.0183 C101_b 0.1311 0.0670 0.0226 C102_b 0.0578 0.0479 0.0120 C109_b 0.0397 0.0311 0.0182 C110_b 0.1337 0.0671 0.0176 O1 0.0591 0.0535 0.0472 O2 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.011 0.021 0.032 0.045 0.059 0.075 0.095 0.124 0.183 1.000 Number in group 371. 365. 367. 366. 365. 381. 353. 362. 370. 366. GooF 1.209 1.095 1.082 1.038 1.096 1.111 0.939 1.065 1.087 1.045 K 5.691 1.750 1.282 1.035 1.029 1.019 1.001 0.997 1.003 0.999 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.32 1.65 inf Number in group 367. 366. 367. 365. 380. 357. 362. 369. 366. 367. GooF 0.961 0.965 0.911 1.038 0.976 1.041 0.935 1.029 1.069 1.668 K 1.004 1.025 1.012 1.014 1.018 1.019 1.010 1.000 1.001 1.003 R1 0.182 0.146 0.108 0.102 0.081 0.072 0.054 0.040 0.037 0.036 Recommended weighting scheme: WGHT 0.0410 7.9326 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 6 0 2 5837.22 4027.94 5.73 0.158 4.39 0 1 4 180.98 3.30 5.54 0.005 3.23 2 1 4 4021.07 2906.41 5.00 0.134 3.17 4 3 4 1143.06 681.09 4.81 0.065 1.86 0 3 4 162.75 2.94 4.55 0.004 1.91 0 6 10 4856.86 7072.32 4.48 0.209 0.89 6 3 0 155.66 20.87 4.44 0.011 2.06 8 2 2 1107.38 697.82 4.31 0.066 2.44 6 0 0 18187.88 14211.77 4.27 0.297 5.46 4 0 2 104.45 315.38 4.23 0.044 5.48 5 0 4 713.88 335.05 4.13 0.046 3.21 2 1 2 4480.37 3491.86 3.93 0.147 4.74 3 2 8 388.76 163.33 3.86 0.032 1.60 12 1 6 114.79 11.12 3.79 0.008 1.76 12 3 4 2527.82 1893.30 3.76 0.108 1.56 14 1 0 6310.19 5016.00 3.75 0.176 2.21 2 3 6 142.56 19.12 3.74 0.011 1.64 9 0 4 3634.08 2803.89 3.65 0.132 2.59 16 1 4 1528.87 1085.89 3.64 0.082 1.73 11 1 4 217.00 78.81 3.51 0.022 2.19 0 1 6 1559.75 1129.09 3.44 0.084 2.31 24 2 5 171.77 22.71 3.39 0.012 1.16 9 3 15 51.02 536.67 3.35 0.058 0.87 1 0 8 4504.15 3617.27 3.33 0.150 1.84 30 1 12 2759.86 1958.25 3.19 0.110 0.81 2 2 2 10997.08 12956.33 3.12 0.283 2.99 10 2 0 154.45 39.16 3.10 0.016 2.34 12 1 2 312.58 163.95 3.07 0.032 2.39 2 2 0 2490.02 3119.22 3.07 0.139 3.27 24 2 2 280.03 119.44 3.05 0.027 1.24 6 1 6 1052.43 754.94 3.05 0.068 2.13 9 0 8 120.53 8.76 3.00 0.007 1.65 11 3 13 1255.57 2080.20 2.99 0.113 0.96 7 1 4 1327.92 992.89 2.97 0.078 2.66 0 0 6 381.95 185.66 2.94 0.034 2.46 1 0 12 623.81 353.83 2.93 0.047 1.23 3 1 6 5532.46 6571.08 2.91 0.202 2.26 29 3 2 170.63 6.92 2.90 0.007 1.00 0 1 2 1464.11 1885.75 2.89 0.108 4.95 9 1 16 268.25 772.16 2.89 0.069 0.89 3 3 1 56.23 5.25 2.88 0.006 2.16 17 2 12 3069.14 2396.47 2.85 0.122 0.99 5 1 16 -16.46 359.94 2.84 0.047 0.91 4 1 6 1259.47 1639.97 2.84 0.101 2.22 18 2 12 969.12 622.47 2.80 0.062 0.97 7 0 4 2489.05 1996.17 2.77 0.111 2.90 10 1 0 103.26 14.88 2.73 0.010 2.94 1 3 8 94.76 9.60 2.71 0.008 1.42 14 3 15 66.72 286.53 2.69 0.042 0.84 9 3 4 261.07 139.61 2.69 0.029 1.69 Bond lengths and angles C1_a - Distance Angles C2_a 1.5022 (0.0082) S1 1.8085 (0.0051) 114.94 (0.46) H1A_a 0.9900 108.53 108.53 H1B_a 0.9900 108.53 108.53 107.53 C1_a - C2_a S1 H1A_a C2_a - Distance Angles C1_a 1.5022 (0.0082) S2 1.8054 (0.0058) 112.64 (0.47) H2A_a 0.9900 109.07 109.07 H2B_a 0.9900 109.07 109.07 107.82 C2_a - C1_a S2 H2A_a C3 - Distance Angles C4 1.3498 (0.0057) S2 1.7458 (0.0040) 126.68 (0.32) S3 1.7466 (0.0041) 117.81 (0.30) 115.38 (0.23) C3 - C4 S2 C4 - Distance Angles C3 1.3498 (0.0057) S1 1.7508 (0.0041) 129.63 (0.31) S4 1.7568 (0.0039) 116.17 (0.30) 114.11 (0.23) C4 - C3 S1 C5 - Distance Angles C6 1.3697 (0.0054) S3 1.7364 (0.0039) 122.43 (0.30) S4 1.7404 (0.0039) 122.04 (0.30) 115.46 (0.22) C5 - C6 S3 C6 - Distance Angles C5 1.3697 (0.0054) S5 1.7376 (0.0038) 122.70 (0.29) S6 1.7489 (0.0038) 121.94 (0.29) 115.34 (0.22) C6 - C5 S5 C7 - Distance Angles C8 1.3487 (0.0054) S8 1.7387 (0.0039) 129.30 (0.32) S5 1.7589 (0.0041) 117.22 (0.30) 113.48 (0.22) C7 - C8 S8 C8 - Distance Angles C7 1.3487 (0.0054) S6 1.7550 (0.0038) 116.85 (0.29) S7 1.7554 (0.0038) 127.50 (0.30) 115.64 (0.21) C8 - C7 S6 C9_a - Distance Angles C10_a 1.5053 (0.0092) S7 1.8357 (0.0061) 112.91 (0.56) H9A_a 0.9900 109.00 109.00 H9B_a 0.9900 109.00 109.00 107.79 C9_a - C10_a S7 H9A_a C10_a - Distance Angles C9_a 1.5053 (0.0092) S8 1.7938 (0.0064) 113.66 (0.54) H10A_a 0.9900 108.83 108.83 H10B_a 0.9900 108.83 108.83 107.69 C10_a - C9_a S8 H10A_a S1 - Distance Angles C4 1.7508 (0.0041) C101_b 1.8065 (0.0168) 99.30 (1.64) C1_a 1.8085 (0.0051) 102.24 (0.25) 25.10 (1.59) S1 - C4 C101_b S2 - Distance Angles C3 1.7458 (0.0040) C102_b 1.7998 (0.0175) 102.12 (1.81) C2_a 1.8054 (0.0058) 98.75 (0.26) 26.37 (2.13) S2 - C3 C102_b S3 - Distance Angles C5 1.7364 (0.0040) C3 1.7466 (0.0042) 95.08 (0.19) S3 - C5 S4 - Distance Angles C5 1.7404 (0.0039) C4 1.7568 (0.0039) 95.41 (0.19) S4 - C5 S5 - Distance Angles C6 1.7376 (0.0038) C7 1.7589 (0.0041) 95.25 (0.18) S5 - C6 S6 - Distance Angles C6 1.7489 (0.0038) C8 1.7550 (0.0038) 95.32 (0.18) S6 - C6 S7 - Distance Angles C8 1.7554 (0.0039) C109_b 1.8211 (0.0112) 102.36 (0.47) C9_a 1.8357 (0.0061) 99.56 (0.25) 30.72 (0.54) S7 - C8 C109_b S8 - Distance Angles C7 1.7387 (0.0040) C10_a 1.7938 (0.0064) 102.84 (0.26) C110_b 1.8476 (0.0120) 100.61 (0.55) 22.66 (0.42) S8 - C7 C10_a C101_b - Distance Angles C102_b 1.5001 (0.0209) S1 1.8065 (0.0166) 110.10 (3.63) H10C_b 0.9900 109.64 109.64 H10D_b 0.9900 109.64 109.64 108.15 C101_b - C102_b S1 H10C_b C102_b - Distance Angles C101_b 1.5001 (0.0209) S2 1.7998 (0.0174) 118.24 (2.99) H10E_b 0.9900 107.75 107.75 H10F_b 0.9900 107.75 107.75 107.12 C102_b - C101_b S2 H10E_b C109_b - Distance Angles C110_b 1.5100 (0.0158) S7 1.8211 (0.0111) 112.47 (1.19) H10G_b 0.9900 109.10 109.10 H10H_b 0.9900 109.10 109.10 107.84 C109_b - C110_b S7 H10G_b C110_b - Distance Angles C109_b 1.5100 (0.0158) S8 1.8476 (0.0120) 111.92 (1.07) H11A_b 0.9900 109.23 109.23 H11B_b 0.9900 109.23 109.23 107.92 C110_b - C109_b S8 H11A_b O1 - Distance Angles H1WA 0.8623 H1WB 0.8552 126.49 O1 - H1WA O2 - Distance Angles H2WA 0.8531 (0.0053) H2WB 0.8510 (0.0054) 107.83 (1.41) H2WC 0.8506 (0.0054) 107.07 (1.39) 107.13 (1.40) O2 - H2WA H2WB Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.86 2.22 3.053(6) 161.1 O1-H1WA...Cl1_a 0.86 2.22 3.053(6) 161.1 O1-H1WA...Br1_b 0.86 2.16 2.910(10) 146.2 O1-H1WB...O2_$1 0.853(5) 2.496(13) 3.332(4) 167(5) O2-H2WA...Cl1_$2a 0.853(5) 2.496(13) 3.332(4) 167(5) O2-H2WA...Br1_$2b 0.851(5) 1.865(17) 2.708(8) 170(10) O2-H2WB...O2_$3 0.851(5) 2.13(2) 2.951(18) 163(5) O2-H2WC...O1 FMAP and GRID set by program FMAP 2 3 19 GRID -1.563 24 -2 1.563 1 2 R1 = 0.0674 for 3666 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.17 at 0.2500 0.5000 0.1140 [ 0.27 A from H1WA ] Deepest hole -0.67 at 0.2500 0.5000 0.0110 [ 0.91 A from BR1 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 3515 / 30570 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.2499 0.9658 1.2700 1.00000 0.05 0.98 0.35 H2WB 0.75 H2WB 1.18 O2 1.57 O2 Q2 1 0.2570 0.4402 1.1834 1.00000 0.05 0.91 0.35 H1WB 0.57 O1 0.69 O1 1.13 H1WB Q3 1 0.2903 0.9222 1.2671 1.00000 0.05 0.49 0.97 O2 1.17 H2WB 1.51 H2WC 1.69 H2WA Q4 1 0.5433 0.9676 0.9170 1.00000 0.05 0.47 0.81 C5 0.96 S3 1.97 C6 2.00 C3 Q5 1 0.2336 0.8428 1.2027 1.00000 0.05 0.41 1.27 H2WC 1.45 H2WB 1.68 O2 1.69 H1WB Shortest distances between peaks (including symmetry equivalents) 1 1 0.46 2 2 0.92 1 3 1.35 1 5 1.39 1 3 1.51 1 5 1.71 2 5 1.94 3 5 1.99 3 5 2.15 5 5 2.36 2 5 2.81 3 3 2.83 Time profile in seconds ----------------------- 0.13: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.02: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.02: Analyse other restraints etc. 8.61: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.03: OSF, H-atoms from difference map 0.70: Set up l.s. refinement 0.06: Generate idealized H-atoms 118.11: Structure factors and derivatives 140.27: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 6.61: Apply other restraints 48.36: Solve l.s. equations 0.00: Generate HTAB table 1.56: Other dependent quantities, CIF, tables 0.05: Analysis of variance 0.05: Merge reflections for Fourier and .fcf 0.08: Fourier summations 0.03: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + pcca finished at 16:15:29 Total CPU time: 324.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++