+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 15:56:04 on 21-Sep-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 03src0086 in P2(1)/c CELL 0.71073 30.5860 9.6595 18.4491 90.000 94.599 90.000 ZERR 4.00 0.0097 0.0023 0.0052 0.000 0.010 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P UNIT 168 216 72 24 V = 5433.15 F(000) = 2088.0 Mu = 0.25 mm-1 Cell Wt = 3987.41 Rho = 1.219 MERG 2 OMIT -3.00 52.00 OMIT 1 8 5 OMIT 21 8 4 ISOR ISOR 0.0001 $C ISOR 0.0001 N12 N17 N18 SIMU DELU BUMP FMAP 2 PLAN 15 SIZE 0.03 0.05 0.24 ACTA BOND $H DAMP 3000 WGHT 0.04390 22.22300 L.S. 10 TEMP -153.00 FVAR 0.14488 C1 1 0.339533 -0.081812 -0.120174 11.00000 0.13856 0.15262 = 0.01336 0.01139 0.01139 -0.03903 AFIX 43 H1 2 0.354170 -0.004236 -0.138643 11.00000 -1.20000 AFIX 0 C2 1 0.309910 -0.178929 -0.160932 11.00000 0.18784 0.20868 = 0.06991 -0.02471 -0.01623 -0.12320 AFIX 43 H2 2 0.305300 -0.184936 -0.212374 11.00000 -1.20000 AFIX 0 C3 1 0.289927 -0.259964 -0.111557 11.00000 0.18250 0.23821 = 0.09566 -0.00847 -0.04355 -0.13699 AFIX 43 H3 2 0.268094 -0.327682 -0.124091 11.00000 -1.20000 AFIX 0 C4 1 0.306155 -0.228766 -0.041120 11.00000 0.16453 0.17102 = 0.07106 -0.01139 0.02949 -0.12202 AFIX 43 H4 2 0.295958 -0.265337 0.002256 11.00000 -1.20000 AFIX 0 C5 1 0.407021 -0.258661 0.072957 11.00000 0.18095 0.08407 = 0.09255 0.04249 0.03426 0.07824 AFIX 43 H5 2 0.418118 -0.276319 0.027211 11.00000 -1.20000 AFIX 0 C6 1 0.420556 -0.326605 0.138383 11.00000 0.13419 0.24617 = 0.08460 0.00420 -0.00119 0.10396 AFIX 43 H6 2 0.439633 -0.403868 0.145526 11.00000 -1.20000 AFIX 0 C7 1 0.397650 -0.247789 0.194002 11.00000 0.14548 0.18267 = 0.04700 0.03813 -0.00253 0.07029 AFIX 43 H7 2 0.401896 -0.263832 0.244883 11.00000 -1.20000 AFIX 0 C8 1 0.369076 -0.147099 0.161888 11.00000 0.13152 0.19073 = 0.02877 0.01248 0.01151 0.05843 AFIX 43 H8 2 0.350803 -0.085549 0.185939 11.00000 -1.20000 AFIX 0 C9 1 0.404272 0.257856 -0.119804 11.00000 0.17039 0.04364 = 0.02547 -0.00230 -0.00822 -0.02995 AFIX 43 H9 2 0.390993 0.173745 -0.136754 11.00000 -1.20000 AFIX 0 C10 1 0.405945 0.386749 -0.160297 11.00000 0.33721 0.17734 = 0.07308 0.04462 -0.02481 -0.09116 AFIX 43 H10 2 0.397301 0.399508 -0.210465 11.00000 -1.20000 AFIX 0 C11 1 0.422656 0.488479 -0.111614 11.00000 0.05583 0.00709 = 0.11064 0.00006 -0.02198 -0.07586 AFIX 43 H11 2 0.422430 0.584715 -0.122253 11.00000 -1.20000 AFIX 0 C12 1 0.439971 0.431155 -0.044529 11.00000 0.16715 0.03724 = 0.09456 -0.00094 0.00854 -0.04465 AFIX 43 H12 2 0.456311 0.476912 -0.005635 11.00000 -1.20000 AFIX 0 C13 1 0.454907 0.216786 0.156050 11.00000 0.07187 0.15193 = 0.05258 0.00350 -0.00767 0.00576 AFIX 43 H13 2 0.432310 0.248418 0.184396 11.00000 -1.20000 AFIX 0 C14 1 0.497088 0.149201 0.182765 11.00000 0.09413 0.43429 = 0.14703 0.11009 -0.04771 0.03258 AFIX 43 H14 2 0.506316 0.133184 0.232455 11.00000 -1.20000 AFIX 0 C15 1 0.520771 0.113304 0.124858 11.00000 0.09554 0.28235 = 0.21351 0.04090 0.01414 0.08764 AFIX 43 H15 2 0.547463 0.062562 0.128015 11.00000 -1.20000 AFIX 0 C16 1 0.498399 0.165282 0.059347 11.00000 0.05550 0.24145 = 0.13147 -0.09235 -0.00278 0.04658 AFIX 43 H16 2 0.508471 0.163323 0.011968 11.00000 -1.20000 AFIX 0 C17 1 0.319498 0.368695 0.196481 11.00000 0.08112 0.07587 = 0.04844 -0.02833 0.01300 -0.02303 AFIX 23 H17A 2 0.347385 0.417666 0.190275 11.00000 -1.20000 H17B 2 0.315095 0.365749 0.249039 11.00000 -1.20000 AFIX 0 C18 1 0.281772 0.445264 0.155992 11.00000 0.05783 0.08232 = 0.05307 -0.01280 0.00917 0.00450 AFIX 23 H18A 2 0.253661 0.402882 0.167394 11.00000 -1.20000 H18B 2 0.281815 0.542943 0.172245 11.00000 -1.20000 AFIX 0 C19 1 0.285500 0.440129 0.075687 11.00000 0.04337 0.12250 = 0.03951 -0.00579 -0.00141 -0.00290 AFIX 23 H19A 2 0.260387 0.491785 0.051714 11.00000 -1.20000 H19B 2 0.312508 0.490317 0.065236 11.00000 -1.20000 AFIX 0 C20 1 0.286805 0.314007 -0.035855 11.00000 0.03750 0.09840 = 0.04195 0.01191 0.00244 0.00468 AFIX 23 H20A 2 0.297279 0.224895 -0.054540 11.00000 -1.20000 H20B 2 0.308350 0.385871 -0.047001 11.00000 -1.20000 AFIX 0 C21 1 0.242864 0.349059 -0.077681 11.00000 0.04351 0.13787 = 0.03974 -0.00701 0.00168 0.00160 AFIX 23 H21A 2 0.221054 0.277012 -0.068025 11.00000 -1.20000 H21B 2 0.232064 0.438641 -0.060114 11.00000 -1.20000 AFIX 0 C22 1 0.247111 0.358101 -0.159073 11.00000 0.05792 0.07214 = 0.05955 -0.01607 -0.00347 -0.00483 AFIX 23 H22A 2 0.255359 0.265750 -0.176838 11.00000 -1.20000 H22B 2 0.271257 0.422779 -0.167726 11.00000 -1.20000 AFIX 0 C23 1 0.205793 0.406081 -0.203358 11.00000 0.07138 0.09961 = 0.01742 -0.00177 0.00080 -0.02309 AFIX 23 H23A 2 0.182232 0.336954 -0.199165 11.00000 -1.20000 H23B 2 0.195869 0.494870 -0.183476 11.00000 -1.20000 AFIX 0 C24 1 0.220787 0.570591 -0.294319 11.00000 0.03657 0.14920 = 0.05059 -0.04516 -0.02067 0.00214 AFIX 23 H24A 2 0.242616 0.606881 -0.256528 11.00000 -1.20000 H24B 2 0.193010 0.621298 -0.289788 11.00000 -1.20000 AFIX 0 C25 1 0.236756 0.602249 -0.368628 11.00000 0.05560 0.07567 = 0.06212 0.01085 0.00457 -0.00508 AFIX 23 H25A 2 0.237606 0.703784 -0.375683 11.00000 -1.20000 H25B 2 0.266938 0.566251 -0.370664 11.00000 -1.20000 AFIX 0 C26 1 0.207075 0.537499 -0.429438 11.00000 0.03957 0.09358 = 0.05697 0.00888 -0.00350 0.01214 AFIX 23 H26A 2 0.178654 0.587074 -0.433469 11.00000 -1.20000 H26B 2 0.220645 0.549408 -0.475984 11.00000 -1.20000 AFIX 0 C27 1 0.058508 0.387823 -0.207798 11.00000 0.10089 0.08055 = 0.03704 0.02160 0.01500 0.06006 AFIX 43 H27 2 0.074685 0.314779 -0.183870 11.00000 -1.20000 AFIX 0 C28 1 0.033386 0.503874 -0.173773 11.00000 0.24814 0.11948 = 0.05507 -0.02917 0.05230 0.08191 AFIX 43 H28 2 0.022218 0.503138 -0.127188 11.00000 -1.20000 AFIX 0 C29 1 0.029908 0.613276 -0.225173 11.00000 0.27831 0.18356 = 0.05080 0.01627 0.04135 0.11160 AFIX 43 H29 2 0.023493 0.707176 -0.214978 11.00000 -1.20000 AFIX 0 C30 1 0.037789 0.557628 -0.295809 11.00000 0.08178 0.06664 = 0.05123 0.00460 0.00530 0.03584 AFIX 43 H30 2 0.034341 0.605048 -0.341018 11.00000 -1.20000 AFIX 0 C31 1 0.080197 0.392023 -0.487594 11.00000 0.06783 0.11816 = 0.02398 0.00823 0.01533 -0.02528 AFIX 43 H31 2 0.105074 0.448240 -0.494047 11.00000 -1.20000 AFIX 0 C32 1 0.055751 0.307989 -0.542268 11.00000 0.07827 0.30308 = 0.08673 -0.09794 0.03464 -0.08229 AFIX 43 H32 2 0.065184 0.282684 -0.588269 11.00000 -1.20000 AFIX 0 C33 1 0.014509 0.269595 -0.514357 11.00000 0.12996 0.27177 = 0.07220 -0.04961 -0.00136 -0.10201 AFIX 43 H33 2 -0.010476 0.235244 -0.542645 11.00000 -1.20000 AFIX 0 C34 1 0.017357 0.291550 -0.437622 11.00000 0.04661 0.13855 = 0.07132 -0.00188 -0.01359 -0.04184 AFIX 43 H34 2 -0.002842 0.261059 -0.404495 11.00000 -1.20000 AFIX 0 C35 1 0.154275 0.018884 -0.453393 11.00000 0.13714 0.10849 = 0.08813 -0.07352 0.06679 -0.07447 AFIX 43 H35 2 0.170340 0.099452 -0.464193 11.00000 -1.20000 AFIX 0 C36 1 0.145417 -0.095789 -0.500498 11.00000 0.13510 0.10080 = 0.14719 -0.07245 0.05585 -0.06580 AFIX 43 H36 2 0.160840 -0.122464 -0.540956 11.00000 -1.20000 AFIX 0 C37 1 0.106243 -0.165723 -0.472244 11.00000 0.12048 0.20021 = 0.07073 -0.06691 0.03034 -0.06024 AFIX 43 H37 2 0.087306 -0.229385 -0.498451 11.00000 -1.20000 AFIX 0 C38 1 0.102436 -0.121524 -0.401401 11.00000 0.17499 0.16422 = 0.19833 -0.10584 0.11691 -0.15301 AFIX 43 H38 2 0.082963 -0.156703 -0.368258 11.00000 -1.20000 AFIX 0 C39 1 0.176532 -0.077134 -0.230123 11.00000 0.16467 0.22182 = 0.15440 0.11326 0.10124 0.11687 AFIX 43 H39 2 0.201704 -0.085694 -0.256796 11.00000 -1.20000 AFIX 0 C40 1 0.168403 -0.144643 -0.162838 11.00000 0.23236 0.25929 = 0.16840 0.15490 0.13400 0.18710 AFIX 43 H40 2 0.182983 -0.224475 -0.142901 11.00000 -1.20000 AFIX 0 C41 1 0.135539 -0.071875 -0.132766 11.00000 0.20275 0.21951 = 0.10103 0.06896 0.05463 0.14079 AFIX 43 H41 2 0.126890 -0.086013 -0.085003 11.00000 -1.20000 AFIX 0 C42 1 0.116206 0.027646 -0.182963 11.00000 0.17792 0.27712 = 0.05361 0.07443 0.06728 0.15631 AFIX 43 H42 2 0.093901 0.093169 -0.175158 11.00000 -1.20000 AFIX 0 N1 3 0.321575 0.050899 0.055958 11.00000 0.05343 0.03920 = 0.07114 -0.01761 0.00469 -0.00928 N2 3 0.401193 0.046562 0.000870 11.00000 0.04495 0.02808 = 0.08151 0.00400 0.00001 -0.01919 N3 3 0.373656 0.285086 0.065618 11.00000 0.03364 0.05650 = 0.08593 -0.03609 0.00615 -0.00809 N4 3 0.321657 0.229012 0.168260 11.00000 0.07401 0.05868 = 0.03859 0.00827 -0.00269 -0.00477 AFIX 43 H4N 2 0.319398 0.156687 0.196722 11.00000 -1.20000 AFIX 0 N5 3 0.286702 0.303430 0.041569 11.00000 0.04602 0.12999 = 0.00959 -0.01758 0.00513 -0.00775 N6 3 0.341547 -0.130083 -0.045798 11.00000 0.08114 0.09958 = 0.03688 -0.00426 0.00250 -0.01462 N7 3 0.373263 -0.156735 0.086195 11.00000 0.09587 0.13589 = 0.04639 0.01982 0.00065 0.02986 N8 3 0.426593 0.281936 -0.049046 11.00000 0.08477 0.09125 = 0.06716 -0.00182 0.02165 -0.03226 N9 3 0.455741 0.223579 0.080745 11.00000 0.04663 0.08026 = 0.07335 -0.01047 0.00358 0.01025 N10 3 0.131368 0.430831 -0.341934 11.00000 0.03559 0.09115 = 0.04789 0.01276 -0.00460 -0.00131 N11 3 0.090349 0.182964 -0.317802 11.00000 0.06074 0.03114 = 0.05882 0.03249 0.01033 0.02517 N12 3 0.179201 0.192841 -0.324119 11.00000 0.05273 0.05259 = 0.05283 0.00018 0.00401 0.00027 N13 3 0.213395 0.424251 -0.279441 11.00000 0.04241 0.07658 = 0.05620 0.01767 -0.00452 -0.00956 N14 3 0.199094 0.390766 -0.418026 11.00000 0.07305 0.03671 = 0.03892 -0.00032 0.01882 0.00019 AFIX 43 H14N 2 0.205222 0.326540 -0.449488 11.00000 -1.20000 AFIX 0 N15 3 0.052078 0.414390 -0.284143 11.00000 0.05048 0.08997 = 0.02993 0.00293 0.01190 0.01972 N16 3 0.058287 0.371713 -0.420010 11.00000 0.03915 0.08843 = 0.03987 0.00710 -0.00159 -0.00120 N17 3 0.135057 -0.007698 -0.387748 11.00000 0.11218 0.06954 = 0.03786 -0.02722 0.03995 -0.01941 N18 3 0.138261 0.005845 -0.247986 11.00000 0.09941 0.07461 = 0.05669 0.03837 0.02963 0.02644 P1 4 0.328573 0.209896 0.079921 11.00000 0.04252 0.06850 = 0.04081 -0.00083 -0.00230 0.00060 P2 4 0.360022 -0.034072 0.024791 11.00000 0.06402 0.09252 = 0.04103 0.00218 -0.00183 -0.00010 P3 4 0.411517 0.204438 0.024541 11.00000 0.04695 0.07712 = 0.04920 -0.00786 0.00242 -0.00891 P4 4 0.177393 0.355210 -0.340365 11.00000 0.03602 0.06667 = 0.03957 -0.00327 -0.00243 0.00490 P5 4 0.086180 0.346050 -0.341003 11.00000 0.03863 0.09050 = 0.03202 -0.00168 0.00173 0.00416 P6 4 0.135366 0.105703 -0.320721 11.00000 0.05700 0.07718 = 0.04813 0.00186 0.01329 0.00219 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 Covalent radii and connectivity table for 03src0086 in P2(1)/c C 0.770 H 0.320 N 0.700 P 1.100 C1 - N6 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 N6 C5 - C6 N7 C6 - C5 C7 C7 - C8 C6 C8 - C7 N7 C9 - N8 C10 C10 - C11 C9 C11 - C10 C12 C12 - C11 N8 C13 - N9 C14 C14 - C15 C13 C15 - C14 C16 C16 - C15 N9 C17 - N4 C18 C18 - C19 C17 C19 - N5 C18 C20 - N5 C21 C21 - C22 C20 C22 - C21 C23 C23 - N13 C22 C24 - N13 C25 C25 - C26 C24 C26 - N14 C25 C27 - N15 C28 C28 - C29 C27 C29 - C28 C30 C30 - C29 N15 C31 - C32 N16 C32 - C33 C31 C33 - C34 C32 C34 - C33 N16 C35 - N17 C36 C36 - C35 C37 C37 - C38 C36 C38 - C37 N17 C39 - N18 C40 C40 - C41 C39 C41 - C40 C42 C42 - C41 N18 N1 - P2 P1 N2 - P2 P3 N3 - P1 P3 N4 - C17 P1 N5 - C20 C19 P1 N6 - C1 C4 P2 N7 - C8 C5 P2 N8 - C9 C12 P3 N9 - C13 C16 P3 N10 - P4 P5 N11 - P6 P5 N12 - P6 P4 N13 - C23 C24 P4 N14 - C26 P4 N15 - C27 C30 P5 N16 - C31 C34 P5 N17 - C35 C38 P6 N18 - C39 C42 P6 P1 - N3 N1 N4 N5 P2 - N2 N1 N6 N7 P3 - N2 N3 N9 N8 P4 - N10 N12 N13 N14 P5 - N10 N11 N16 N15 P6 - N11 N12 N18 N17 h k l Fo^2 Sigma Why rejected -6 0 11 4.95 0.99 observed but should be systematically absent -3 0 9 5.98 1.00 observed but should be systematically absent -4 0 9 3.92 0.98 observed but should be systematically absent 12864 Reflections read, of which 1442 rejected -37 =< h =< 37, -10 =< k =< 10, -20 =< l =< 22, Max. 2-theta = 52.00 3 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -31 3 7 12.36 3.42 3 30.18 13 0 8 19.84 1.84 2 9.53 -25 6 8 13.71 3.66 3 32.87 26 4 9 6.57 3.47 3 30.49 24 5 9 8.43 3.47 3 35.73 -8 1 10 52.04 1.98 2 54.51 -12 1 13 9.51 0.96 2 13.20 -12 2 13 17.33 1.77 2 10.56 8 Inconsistent equivalents 5717 Unique reflections, of which 0 suppressed R(int) = 0.1345 R(sigma) = 0.2151 Friedel opposites merged Maximum memory for data reduction = 6866 / 64078 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 = 8571 / 809585 wR2 = 0.3019 before cycle 1 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint -0.0468 0.0100 DELU C1 C2 0.0314 0.0100 DELU C4 N6 0.0384 0.0100 DELU C5 C6 -0.0315 0.0100 DELU C5 C7 0.0427 0.0100 DELU C5 P2 0.0397 0.0100 DELU C9 N8 0.0634 0.0100 DELU C9 C10 -0.0622 0.0100 DELU C9 C11 -0.1281 0.0100 DELU C10 C11 0.0536 0.0100 DELU C11 N8 0.0505 0.0100 DELU C12 N8 -0.0687 0.0100 DELU C14 C15 -0.0382 0.0100 DELU C17 C18 -0.0312 0.0100 DELU C17 C19 -0.0432 0.0100 DELU C19 P1 0.0341 0.0100 DELU C23 N13 0.0952 0.0100 DELU C23 C24 -0.0970 0.0100 DELU C24 N13 -0.0306 0.0100 DELU C24 C25 -0.0558 0.0100 DELU C26 N14 0.0798 0.0100 DELU C27 C29 -0.0446 0.0100 DELU C29 N15 0.0454 0.0100 DELU C32 C33 0.0577 0.0100 DELU C35 C37 -0.0683 0.0100 DELU C36 N17 0.0734 0.0100 DELU C37 C38 0.0504 0.0100 DELU C38 N17 -0.0409 0.0100 DELU C41 N18 0.0347 0.0100 DELU N1 P1 0.0734 0.0100 DELU N1 N5 0.0412 0.0100 DELU N2 P2 0.0462 0.0100 DELU N2 N6 0.0625 0.0100 DELU N2 N7 0.0398 0.0100 DELU N2 P3 0.0330 0.0100 DELU N2 N9 0.0416 0.0100 DELU N2 N8 -0.0327 0.0100 DELU N5 P1 0.0356 0.0100 DELU N11 N18 0.0722 0.0100 DELU N11 P5 0.0431 0.0100 DELU N11 N16 0.0386 0.0100 DELU N17 P6 -0.1621 0.0400 SIMU U22 C5 C6 -0.1668 0.0400 SIMU U11 C9 C10 -0.1337 0.0400 SIMU U22 C9 C10 0.2814 0.0400 SIMU U11 C10 C11 0.1702 0.0400 SIMU U22 C10 C11 -0.2824 0.0400 SIMU U22 C13 C14 0.1519 0.0400 SIMU U22 C14 C15 0.1332 0.0400 SIMU U23 C15 C16 0.1612 0.0400 SIMU U22 C16 N9 -0.1472 0.0400 SIMU U11 C27 C28 0.1965 0.0400 SIMU U11 C29 C30 -0.1849 0.0400 SIMU U22 C31 C32 0.1332 0.0400 SIMU U22 C33 C34 -0.1276 0.0400 SIMU U33 C37 C38 0.1605 0.0400 SIMU U33 C38 N17 -0.1336 0.0400 SIMU U12 C38 N17 0.1472 0.0400 SIMU U22 C39 N18 0.2025 0.0400 SIMU U22 C42 N18 0.1299 0.0400 SIMU U12 C42 N18 -0.0373 0.0010 ISOR U11 C1 -0.0514 0.0010 ISOR U22 C1 0.0879 0.0010 ISOR U33 C1 -0.0114 0.0010 ISOR U23 C1 -0.0033 0.0010 ISOR U13 C1 0.0390 0.0010 ISOR U12 C1 -0.0309 0.0010 ISOR U11 C2 -0.0518 0.0010 ISOR U22 C2 0.0870 0.0010 ISOR U33 C2 0.0247 0.0010 ISOR U23 C2 0.0288 0.0010 ISOR U13 C2 0.1232 0.0010 ISOR U12 C2 -0.0074 0.0010 ISOR U11 C3 -0.0631 0.0010 ISOR U22 C3 0.0794 0.0010 ISOR U33 C3 0.0085 0.0010 ISOR U23 C3 0.0576 0.0010 ISOR U13 C3 0.1370 0.0010 ISOR U12 C3 -0.0301 0.0010 ISOR U11 C4 -0.0366 0.0010 ISOR U22 C4 0.0634 0.0010 ISOR U33 C4 0.0114 0.0010 ISOR U23 C4 -0.0187 0.0010 ISOR U13 C4 0.1220 0.0010 ISOR U12 C4 -0.0630 0.0010 ISOR U11 C5 0.0339 0.0010 ISOR U22 C5 0.0254 0.0010 ISOR U33 C5 -0.0425 0.0010 ISOR U23 C5 -0.0248 0.0010 ISOR U13 C5 -0.0782 0.0010 ISOR U12 C5 0.0213 0.0010 ISOR U11 C6 -0.0906 0.0010 ISOR U22 C6 0.0709 0.0010 ISOR U33 C6 -0.0042 0.0010 ISOR U23 C6 0.0137 0.0010 ISOR U13 C6 -0.1040 0.0010 ISOR U12 C6 -0.0199 0.0010 ISOR U11 C7 -0.0571 0.0010 ISOR U22 C7 0.0786 0.0010 ISOR U33 C7 -0.0381 0.0010 ISOR U23 C7 0.0126 0.0010 ISOR U13 C7 -0.0703 0.0010 ISOR U12 C7 -0.0148 0.0010 ISOR U11 C8 -0.0740 0.0010 ISOR U22 C8 0.0880 0.0010 ISOR U33 C8 -0.0125 0.0010 ISOR U23 C8 -0.0584 0.0010 ISOR U12 C8 -0.0897 0.0010 ISOR U11 C9 0.0371 0.0010 ISOR U22 C9 0.0552 0.0010 ISOR U33 C9 0.0147 0.0010 ISOR U13 C9 0.0300 0.0010 ISOR U12 C9 -0.1391 0.0010 ISOR U11 C10 0.0208 0.0010 ISOR U22 C10 0.1250 0.0010 ISOR U33 C10 -0.0446 0.0010 ISOR U23 C10 0.0407 0.0010 ISOR U13 C10 0.0912 0.0010 ISOR U12 C10 0.0036 0.0010 ISOR U11 C11 0.0523 0.0010 ISOR U22 C11 -0.0512 0.0010 ISOR U33 C11 0.0267 0.0010 ISOR U13 C11 0.0759 0.0010 ISOR U12 C11 -0.0674 0.0010 ISOR U11 C12 0.0625 0.0010 ISOR U22 C12 0.0052 0.0010 ISOR U33 C12 0.0447 0.0010 ISOR U12 C12 0.0209 0.0010 ISOR U11 C13 -0.0591 0.0010 ISOR U22 C13 0.0402 0.0010 ISOR U33 C13 -0.0035 0.0010 ISOR U23 C13 0.0151 0.0010 ISOR U13 C13 -0.0058 0.0010 ISOR U12 C13 0.1341 0.0010 ISOR U11 C14 -0.2061 0.0010 ISOR U22 C14 0.0812 0.0010 ISOR U33 C14 -0.1101 0.0010 ISOR U23 C14 0.0660 0.0010 ISOR U13 C14 -0.0326 0.0010 ISOR U12 C14 0.1015 0.0010 ISOR U11 C15 -0.0853 0.0010 ISOR U22 C15 -0.0165 0.0010 ISOR U33 C15 -0.0409 0.0010 ISOR U23 C15 -0.0876 0.0010 ISOR U12 C15 0.0879 0.0010 ISOR U11 C16 -0.0981 0.0010 ISOR U22 C16 0.0119 0.0010 ISOR U33 C16 0.0924 0.0010 ISOR U23 C16 0.0143 0.0010 ISOR U13 C16 -0.0466 0.0010 ISOR U12 C16 -0.0131 0.0010 ISOR U11 C17 -0.0078 0.0010 ISOR U22 C17 0.0196 0.0010 ISOR U33 C17 0.0283 0.0010 ISOR U23 C17 -0.0075 0.0010 ISOR U13 C17 0.0230 0.0010 ISOR U12 C17 0.0063 0.0010 ISOR U11 C18 -0.0182 0.0010 ISOR U22 C18 0.0111 0.0010 ISOR U33 C18 0.0128 0.0010 ISOR U23 C18 -0.0040 0.0010 ISOR U13 C18 -0.0045 0.0010 ISOR U12 C18 0.0253 0.0010 ISOR U11 C19 -0.0538 0.0010 ISOR U22 C19 0.0292 0.0010 ISOR U33 C19 0.0058 0.0010 ISOR U23 C19 0.0069 0.0010 ISOR U13 C19 0.0218 0.0010 ISOR U11 C20 -0.0391 0.0010 ISOR U22 C20 0.0174 0.0010 ISOR U33 C20 -0.0119 0.0010 ISOR U23 C20 -0.0047 0.0010 ISOR U12 C20 0.0303 0.0010 ISOR U11 C21 -0.0641 0.0010 ISOR U22 C21 0.0341 0.0010 ISOR U33 C21 0.0070 0.0010 ISOR U23 C21 0.0042 0.0010 ISOR U13 C21 0.0057 0.0010 ISOR U11 C22 -0.0085 0.0010 ISOR U22 C22 0.0041 0.0010 ISOR U33 C22 0.0161 0.0010 ISOR U23 C22 0.0086 0.0010 ISOR U13 C22 0.0048 0.0010 ISOR U12 C22 -0.0084 0.0010 ISOR U11 C23 -0.0367 0.0010 ISOR U22 C23 0.0455 0.0010 ISOR U33 C23 0.0042 0.0010 ISOR U13 C23 0.0231 0.0010 ISOR U12 C23 0.0435 0.0010 ISOR U11 C24 -0.0691 0.0010 ISOR U22 C24 0.0295 0.0010 ISOR U33 C24 0.0452 0.0010 ISOR U23 C24 0.0271 0.0010 ISOR U13 C24 0.0089 0.0010 ISOR U11 C25 -0.0112 0.0010 ISOR U22 C25 -0.0108 0.0010 ISOR U23 C25 0.0051 0.0010 ISOR U12 C25 0.0242 0.0010 ISOR U11 C26 -0.0298 0.0010 ISOR U22 C26 0.0068 0.0010 ISOR U33 C26 -0.0089 0.0010 ISOR U23 C26 0.0086 0.0010 ISOR U13 C26 -0.0121 0.0010 ISOR U12 C26 -0.0286 0.0010 ISOR U11 C27 -0.0082 0.0010 ISOR U22 C27 0.0353 0.0010 ISOR U33 C27 -0.0216 0.0010 ISOR U23 C27 -0.0092 0.0010 ISOR U13 C27 -0.0601 0.0010 ISOR U12 C27 -0.1094 0.0010 ISOR U11 C28 0.0193 0.0010 ISOR U22 C28 0.0837 0.0010 ISOR U33 C28 0.0292 0.0010 ISOR U23 C28 -0.0412 0.0010 ISOR U13 C28 -0.0819 0.0010 ISOR U12 C28 -0.1089 0.0010 ISOR U11 C29 -0.0142 0.0010 ISOR U22 C29 0.1186 0.0010 ISOR U33 C29 -0.0163 0.0010 ISOR U23 C29 -0.0278 0.0010 ISOR U13 C29 -0.1116 0.0010 ISOR U12 C29 -0.0152 0.0010 ISOR U11 C30 0.0153 0.0010 ISOR U33 C30 -0.0046 0.0010 ISOR U23 C30 -0.0358 0.0010 ISOR U12 C30 -0.0488 0.0010 ISOR U22 C31 0.0454 0.0010 ISOR U33 C31 -0.0082 0.0010 ISOR U23 C31 -0.0098 0.0010 ISOR U13 C31 0.0253 0.0010 ISOR U12 C31 0.0762 0.0010 ISOR U11 C32 -0.1486 0.0010 ISOR U22 C32 0.0678 0.0010 ISOR U33 C32 0.0979 0.0010 ISOR U23 C32 -0.0223 0.0010 ISOR U13 C32 0.0823 0.0010 ISOR U12 C32 0.0285 0.0010 ISOR U11 C33 -0.1133 0.0010 ISOR U22 C33 0.0863 0.0010 ISOR U33 C33 0.0496 0.0010 ISOR U23 C33 0.0141 0.0010 ISOR U13 C33 0.1020 0.0010 ISOR U12 C33 0.0399 0.0010 ISOR U11 C34 -0.0521 0.0010 ISOR U22 C34 0.0152 0.0010 ISOR U33 C34 0.0205 0.0010 ISOR U13 C34 0.0418 0.0010 ISOR U12 C34 -0.0290 0.0010 ISOR U11 C35 0.0200 0.0010 ISOR U33 C35 0.0735 0.0010 ISOR U23 C35 -0.0581 0.0010 ISOR U13 C35 0.0745 0.0010 ISOR U12 C35 -0.0098 0.0010 ISOR U11 C36 0.0245 0.0010 ISOR U22 C36 -0.0219 0.0010 ISOR U33 C36 0.0725 0.0010 ISOR U23 C36 -0.0458 0.0010 ISOR U13 C36 0.0658 0.0010 ISOR U12 C36 0.0088 0.0010 ISOR U11 C37 -0.0710 0.0010 ISOR U22 C37 0.0585 0.0010 ISOR U33 C37 0.0669 0.0010 ISOR U23 C37 -0.0200 0.0010 ISOR U13 C37 0.0602 0.0010 ISOR U12 C37 0.0095 0.0010 ISOR U22 C38 -0.0246 0.0010 ISOR U33 C38 0.1058 0.0010 ISOR U23 C38 -0.1030 0.0010 ISOR U13 C38 0.1530 0.0010 ISOR U12 C38 0.0109 0.0010 ISOR U11 C39 -0.0463 0.0010 ISOR U22 C39 0.0211 0.0010 ISOR U33 C39 -0.1133 0.0010 ISOR U23 C39 -0.0872 0.0010 ISOR U13 C39 -0.1169 0.0010 ISOR U12 C39 -0.0187 0.0010 ISOR U11 C40 -0.0456 0.0010 ISOR U22 C40 0.0453 0.0010 ISOR U33 C40 -0.1549 0.0010 ISOR U23 C40 -0.1169 0.0010 ISOR U13 C40 -0.1871 0.0010 ISOR U12 C40 -0.0306 0.0010 ISOR U11 C41 -0.0474 0.0010 ISOR U22 C41 0.0711 0.0010 ISOR U33 C41 -0.0690 0.0010 ISOR U23 C41 -0.0408 0.0010 ISOR U13 C41 -0.1408 0.0010 ISOR U12 C41 -0.0115 0.0010 ISOR U11 C42 -0.1107 0.0010 ISOR U22 C42 0.1128 0.0010 ISOR U33 C42 -0.0744 0.0010 ISOR U23 C42 -0.0539 0.0010 ISOR U13 C42 -0.1563 0.0010 ISOR U12 C42 -0.0408 0.0010 ISOR U11 N17 0.0335 0.0010 ISOR U33 N17 0.0272 0.0010 ISOR U23 N17 -0.0342 0.0010 ISOR U13 N17 0.0194 0.0010 ISOR U12 N17 -0.0238 0.0010 ISOR U11 N18 0.0190 0.0010 ISOR U33 N18 -0.0384 0.0010 ISOR U23 N18 -0.0236 0.0010 ISOR U13 N18 -0.0264 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.053 0.000 0.000 0.000 0.000 0.000 0.000 0.029 0.050 0.053 0.000 GooF = S = 1.159; Restrained GooF = 13.080 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14341 0.00185 -0.794 OSF Mean shift/esd = 0.137 Maximum = -0.794 for OSF Max. shift = 0.011 A for C10 Max. dU =-0.003 for N8 Least-squares cycle 2 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.2989 before cycle 2 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint -0.0432 0.0100 DELU C1 C2 0.0378 0.0100 DELU C5 C6 -0.0312 0.0100 DELU C5 C7 0.0380 0.0100 DELU C5 P2 0.0350 0.0100 DELU C9 N8 0.0649 0.0100 DELU C9 C10 -0.0598 0.0100 DELU C9 C11 -0.1256 0.0100 DELU C10 C11 0.0438 0.0100 DELU C11 N8 0.0401 0.0100 DELU C12 N8 -0.0689 0.0100 DELU C14 C15 -0.0348 0.0100 DELU C17 C18 -0.0395 0.0100 DELU C19 P1 0.0301 0.0100 DELU C23 N13 0.0901 0.0100 DELU C23 C24 -0.0855 0.0100 DELU C24 N13 -0.0469 0.0100 DELU C26 N14 0.0789 0.0100 DELU C27 C29 -0.0435 0.0100 DELU C29 N15 0.0418 0.0100 DELU C32 C33 0.0568 0.0100 DELU C35 C37 -0.0646 0.0100 DELU C36 N17 0.0695 0.0100 DELU C37 C38 0.0479 0.0100 DELU C38 N17 -0.0416 0.0100 DELU C41 N18 0.0598 0.0100 DELU N1 N5 0.0350 0.0100 DELU N2 P2 0.0364 0.0100 DELU N2 N6 0.0512 0.0100 DELU N2 N7 0.0334 0.0100 DELU N2 P3 0.0307 0.0100 DELU N11 N18 0.0626 0.0100 DELU N11 P5 0.0339 0.0100 DELU N11 N16 0.0336 0.0100 DELU N17 P6 -0.1565 0.0400 SIMU U22 C5 C6 -0.1665 0.0400 SIMU U11 C9 C10 -0.1332 0.0400 SIMU U22 C9 C10 0.2755 0.0400 SIMU U11 C10 C11 0.1679 0.0400 SIMU U22 C10 C11 -0.2822 0.0400 SIMU U22 C13 C14 0.1500 0.0400 SIMU U22 C14 C15 0.1295 0.0400 SIMU U23 C15 C16 0.1549 0.0400 SIMU U22 C16 N9 -0.1456 0.0400 SIMU U11 C27 C28 0.1971 0.0400 SIMU U11 C29 C30 -0.1841 0.0400 SIMU U22 C31 C32 0.1331 0.0400 SIMU U22 C33 C34 -0.1229 0.0400 SIMU U33 C37 C38 0.1550 0.0400 SIMU U33 C38 N17 -0.1333 0.0400 SIMU U12 C38 N17 0.1434 0.0400 SIMU U22 C39 N18 0.2005 0.0400 SIMU U22 C42 N18 0.1298 0.0400 SIMU U12 C42 N18 -0.0356 0.0010 ISOR U11 C1 -0.0495 0.0010 ISOR U22 C1 0.0844 0.0010 ISOR U33 C1 -0.0095 0.0010 ISOR U23 C1 0.0373 0.0010 ISOR U12 C1 -0.0293 0.0010 ISOR U11 C2 -0.0501 0.0010 ISOR U22 C2 0.0835 0.0010 ISOR U33 C2 0.0228 0.0010 ISOR U23 C2 0.0271 0.0010 ISOR U13 C2 0.1213 0.0010 ISOR U12 C2 -0.0062 0.0010 ISOR U11 C3 -0.0612 0.0010 ISOR U22 C3 0.0760 0.0010 ISOR U33 C3 0.0069 0.0010 ISOR U23 C3 0.0558 0.0010 ISOR U13 C3 0.1351 0.0010 ISOR U12 C3 -0.0283 0.0010 ISOR U11 C4 -0.0347 0.0010 ISOR U22 C4 0.0600 0.0010 ISOR U33 C4 0.0096 0.0010 ISOR U23 C4 -0.0167 0.0010 ISOR U13 C4 0.1201 0.0010 ISOR U12 C4 -0.0596 0.0010 ISOR U11 C5 0.0322 0.0010 ISOR U22 C5 0.0238 0.0010 ISOR U33 C5 -0.0405 0.0010 ISOR U23 C5 -0.0231 0.0010 ISOR U13 C5 -0.0763 0.0010 ISOR U12 C5 0.0195 0.0010 ISOR U11 C6 -0.0873 0.0010 ISOR U22 C6 0.0691 0.0010 ISOR U33 C6 -0.0035 0.0010 ISOR U23 C6 0.0118 0.0010 ISOR U13 C6 -0.1021 0.0010 ISOR U12 C6 -0.0182 0.0010 ISOR U11 C7 -0.0554 0.0010 ISOR U22 C7 0.0750 0.0010 ISOR U33 C7 -0.0363 0.0010 ISOR U23 C7 0.0109 0.0010 ISOR U13 C7 -0.0684 0.0010 ISOR U12 C7 -0.0131 0.0010 ISOR U11 C8 -0.0721 0.0010 ISOR U22 C8 0.0845 0.0010 ISOR U33 C8 -0.0107 0.0010 ISOR U23 C8 -0.0566 0.0010 ISOR U12 C8 -0.0864 0.0010 ISOR U11 C9 0.0354 0.0010 ISOR U22 C9 0.0533 0.0010 ISOR U33 C9 0.0127 0.0010 ISOR U13 C9 0.0281 0.0010 ISOR U12 C9 -0.1359 0.0010 ISOR U11 C10 0.0191 0.0010 ISOR U22 C10 0.1232 0.0010 ISOR U33 C10 -0.0427 0.0010 ISOR U23 C10 0.0389 0.0010 ISOR U13 C10 0.0894 0.0010 ISOR U12 C10 0.0500 0.0010 ISOR U22 C11 -0.0481 0.0010 ISOR U33 C11 0.0249 0.0010 ISOR U13 C11 0.0732 0.0010 ISOR U12 C11 -0.0644 0.0010 ISOR U11 C12 0.0604 0.0010 ISOR U22 C12 0.0044 0.0010 ISOR U33 C12 0.0428 0.0010 ISOR U12 C12 0.0192 0.0010 ISOR U11 C13 -0.0558 0.0010 ISOR U22 C13 0.0383 0.0010 ISOR U33 C13 0.0132 0.0010 ISOR U13 C13 -0.0047 0.0010 ISOR U12 C13 0.1323 0.0010 ISOR U11 C14 -0.2027 0.0010 ISOR U22 C14 0.0793 0.0010 ISOR U33 C14 -0.1082 0.0010 ISOR U23 C14 0.0640 0.0010 ISOR U13 C14 -0.0308 0.0010 ISOR U12 C14 0.0982 0.0010 ISOR U11 C15 -0.0836 0.0010 ISOR U22 C15 -0.0148 0.0010 ISOR U33 C15 -0.0391 0.0010 ISOR U23 C15 -0.0858 0.0010 ISOR U12 C15 0.0861 0.0010 ISOR U11 C16 -0.0947 0.0010 ISOR U22 C16 0.0100 0.0010 ISOR U33 C16 0.0904 0.0010 ISOR U23 C16 0.0124 0.0010 ISOR U13 C16 -0.0447 0.0010 ISOR U12 C16 -0.0111 0.0010 ISOR U11 C17 -0.0064 0.0010 ISOR U22 C17 0.0164 0.0010 ISOR U33 C17 0.0264 0.0010 ISOR U23 C17 -0.0060 0.0010 ISOR U13 C17 0.0212 0.0010 ISOR U12 C17 0.0053 0.0010 ISOR U11 C18 -0.0150 0.0010 ISOR U22 C18 0.0091 0.0010 ISOR U33 C18 0.0110 0.0010 ISOR U23 C18 -0.0034 0.0010 ISOR U13 C18 -0.0037 0.0010 ISOR U12 C18 0.0236 0.0010 ISOR U11 C19 -0.0504 0.0010 ISOR U22 C19 0.0273 0.0010 ISOR U33 C19 0.0048 0.0010 ISOR U23 C19 0.0056 0.0010 ISOR U13 C19 0.0201 0.0010 ISOR U11 C20 -0.0357 0.0010 ISOR U22 C20 0.0157 0.0010 ISOR U33 C20 -0.0101 0.0010 ISOR U23 C20 -0.0038 0.0010 ISOR U12 C20 0.0286 0.0010 ISOR U11 C21 -0.0607 0.0010 ISOR U22 C21 0.0323 0.0010 ISOR U33 C21 0.0057 0.0010 ISOR U23 C21 0.0035 0.0010 ISOR U13 C21 0.0043 0.0010 ISOR U11 C22 -0.0063 0.0010 ISOR U22 C22 0.0031 0.0010 ISOR U33 C22 0.0142 0.0010 ISOR U23 C22 0.0070 0.0010 ISOR U13 C22 0.0039 0.0010 ISOR U12 C22 -0.0070 0.0010 ISOR U11 C23 -0.0348 0.0010 ISOR U22 C23 0.0421 0.0010 ISOR U33 C23 0.0037 0.0010 ISOR U13 C23 0.0212 0.0010 ISOR U12 C23 0.0416 0.0010 ISOR U11 C24 -0.0657 0.0010 ISOR U22 C24 0.0276 0.0010 ISOR U33 C24 0.0431 0.0010 ISOR U23 C24 0.0251 0.0010 ISOR U13 C24 0.0068 0.0010 ISOR U11 C25 -0.0086 0.0010 ISOR U22 C25 -0.0090 0.0010 ISOR U23 C25 0.0042 0.0010 ISOR U12 C25 0.0222 0.0010 ISOR U11 C26 -0.0267 0.0010 ISOR U22 C26 0.0055 0.0010 ISOR U33 C26 -0.0073 0.0010 ISOR U23 C26 0.0070 0.0010 ISOR U13 C26 -0.0103 0.0010 ISOR U12 C26 -0.0266 0.0010 ISOR U11 C27 -0.0068 0.0010 ISOR U22 C27 0.0322 0.0010 ISOR U33 C27 -0.0197 0.0010 ISOR U23 C27 -0.0075 0.0010 ISOR U13 C27 -0.0581 0.0010 ISOR U12 C27 -0.1059 0.0010 ISOR U11 C28 0.0177 0.0010 ISOR U22 C28 0.0821 0.0010 ISOR U33 C28 0.0273 0.0010 ISOR U23 C28 -0.0394 0.0010 ISOR U13 C28 -0.0800 0.0010 ISOR U12 C28 -0.1071 0.0010 ISOR U11 C29 -0.0122 0.0010 ISOR U22 C29 0.1151 0.0010 ISOR U33 C29 -0.0144 0.0010 ISOR U23 C29 -0.0259 0.0010 ISOR U13 C29 -0.1099 0.0010 ISOR U12 C29 -0.0128 0.0010 ISOR U11 C30 0.0128 0.0010 ISOR U33 C30 -0.0038 0.0010 ISOR U23 C30 -0.0340 0.0010 ISOR U12 C30 -0.0460 0.0010 ISOR U22 C31 0.0430 0.0010 ISOR U33 C31 -0.0067 0.0010 ISOR U23 C31 -0.0080 0.0010 ISOR U13 C31 0.0234 0.0010 ISOR U12 C31 0.0747 0.0010 ISOR U11 C32 -0.1450 0.0010 ISOR U22 C32 0.0661 0.0010 ISOR U33 C32 0.0961 0.0010 ISOR U23 C32 -0.0205 0.0010 ISOR U13 C32 0.0804 0.0010 ISOR U12 C32 0.0269 0.0010 ISOR U11 C33 -0.1100 0.0010 ISOR U22 C33 0.0844 0.0010 ISOR U33 C33 0.0477 0.0010 ISOR U23 C33 0.0121 0.0010 ISOR U13 C33 0.1002 0.0010 ISOR U12 C33 0.0381 0.0010 ISOR U11 C34 -0.0488 0.0010 ISOR U22 C34 0.0133 0.0010 ISOR U33 C34 0.0186 0.0010 ISOR U13 C34 0.0400 0.0010 ISOR U12 C34 -0.0264 0.0010 ISOR U11 C35 0.0176 0.0010 ISOR U33 C35 0.0716 0.0010 ISOR U23 C35 -0.0564 0.0010 ISOR U13 C35 0.0725 0.0010 ISOR U12 C35 -0.0082 0.0010 ISOR U11 C36 0.0211 0.0010 ISOR U22 C36 -0.0199 0.0010 ISOR U33 C36 0.0707 0.0010 ISOR U23 C36 -0.0439 0.0010 ISOR U13 C36 0.0639 0.0010 ISOR U12 C36 0.0075 0.0010 ISOR U11 C37 -0.0674 0.0010 ISOR U22 C37 0.0566 0.0010 ISOR U33 C37 0.0650 0.0010 ISOR U23 C37 -0.0182 0.0010 ISOR U13 C37 0.0586 0.0010 ISOR U12 C37 0.0069 0.0010 ISOR U22 C38 -0.0219 0.0010 ISOR U33 C38 0.1040 0.0010 ISOR U23 C38 -0.1011 0.0010 ISOR U13 C38 0.1510 0.0010 ISOR U12 C38 0.0093 0.0010 ISOR U11 C39 -0.0427 0.0010 ISOR U22 C39 0.0194 0.0010 ISOR U33 C39 -0.1114 0.0010 ISOR U23 C39 -0.0854 0.0010 ISOR U13 C39 -0.1151 0.0010 ISOR U12 C39 -0.0169 0.0010 ISOR U11 C40 -0.0437 0.0010 ISOR U22 C40 0.0419 0.0010 ISOR U33 C40 -0.1531 0.0010 ISOR U23 C40 -0.1149 0.0010 ISOR U13 C40 -0.1852 0.0010 ISOR U12 C40 -0.0288 0.0010 ISOR U11 C41 -0.0455 0.0010 ISOR U22 C41 0.0678 0.0010 ISOR U33 C41 -0.0672 0.0010 ISOR U23 C41 -0.0390 0.0010 ISOR U13 C41 -0.1390 0.0010 ISOR U12 C41 -0.0097 0.0010 ISOR U11 C42 -0.1087 0.0010 ISOR U22 C42 0.1094 0.0010 ISOR U33 C42 -0.0726 0.0010 ISOR U23 C42 -0.0520 0.0010 ISOR U13 C42 -0.1545 0.0010 ISOR U12 C42 -0.0380 0.0010 ISOR U11 N17 0.0311 0.0010 ISOR U33 N17 0.0253 0.0010 ISOR U23 N17 -0.0324 0.0010 ISOR U13 N17 0.0177 0.0010 ISOR U12 N17 -0.0211 0.0010 ISOR U11 N18 0.0166 0.0010 ISOR U33 N18 -0.0365 0.0010 ISOR U23 N18 -0.0218 0.0010 ISOR U13 N18 -0.0247 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.047 0.000 0.000 0.000 0.000 0.000 0.000 0.027 0.049 0.051 0.000 GooF = S = 1.133; Restrained GooF = 12.431 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14346 0.00178 0.028 OSF Mean shift/esd = 0.177 Maximum = -0.716 for U22 C24 Max. shift = 0.011 A for C10 Max. dU = 0.002 for N11 Least-squares cycle 3 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.2983 before cycle 3 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint -0.0385 0.0100 DELU C1 C2 0.0370 0.0100 DELU C5 C6 -0.0307 0.0100 DELU C5 C7 0.0327 0.0100 DELU C5 P2 0.0668 0.0100 DELU C9 C10 -0.0568 0.0100 DELU C9 C11 -0.1220 0.0100 DELU C10 C11 0.0345 0.0100 DELU C11 N8 -0.0689 0.0100 DELU C14 C15 -0.0306 0.0100 DELU C17 C18 -0.0349 0.0100 DELU C19 P1 0.0836 0.0100 DELU C23 C24 -0.0724 0.0100 DELU C24 N13 -0.0370 0.0100 DELU C26 N14 0.0774 0.0100 DELU C27 C29 -0.0418 0.0100 DELU C29 N15 0.0373 0.0100 DELU C32 C33 0.0556 0.0100 DELU C35 C37 -0.0595 0.0100 DELU C36 N17 0.0645 0.0100 DELU C37 C38 0.0449 0.0100 DELU C38 N17 -0.0425 0.0100 DELU C41 N18 0.0460 0.0100 DELU N1 N5 0.0408 0.0100 DELU N2 N7 0.0522 0.0100 DELU N11 P5 -0.1491 0.0400 SIMU U22 C5 C6 -0.1662 0.0400 SIMU U11 C9 C10 -0.1326 0.0400 SIMU U22 C9 C10 0.2680 0.0400 SIMU U11 C10 C11 0.1648 0.0400 SIMU U22 C10 C11 -0.2819 0.0400 SIMU U22 C13 C14 0.1474 0.0400 SIMU U22 C14 C15 0.1246 0.0400 SIMU U23 C15 C16 0.1461 0.0400 SIMU U22 C16 N9 -0.1436 0.0400 SIMU U11 C27 C28 0.1978 0.0400 SIMU U11 C29 C30 -0.1830 0.0400 SIMU U22 C31 C32 0.1331 0.0400 SIMU U22 C33 C34 0.1480 0.0400 SIMU U33 C38 N17 -0.1329 0.0400 SIMU U12 C38 N17 0.1383 0.0400 SIMU U22 C39 N18 0.1977 0.0400 SIMU U22 C42 N18 0.1297 0.0400 SIMU U12 C42 N18 -0.0333 0.0010 ISOR U11 C1 -0.0471 0.0010 ISOR U22 C1 0.0798 0.0010 ISOR U33 C1 -0.0071 0.0010 ISOR U23 C1 0.0350 0.0010 ISOR U12 C1 -0.0272 0.0010 ISOR U11 C2 -0.0479 0.0010 ISOR U22 C2 0.0787 0.0010 ISOR U33 C2 0.0204 0.0010 ISOR U23 C2 0.0248 0.0010 ISOR U13 C2 0.1187 0.0010 ISOR U12 C2 -0.0049 0.0010 ISOR U11 C3 -0.0586 0.0010 ISOR U22 C3 0.0717 0.0010 ISOR U33 C3 0.0051 0.0010 ISOR U23 C3 0.0534 0.0010 ISOR U13 C3 0.1326 0.0010 ISOR U12 C3 -0.0259 0.0010 ISOR U11 C4 -0.0322 0.0010 ISOR U22 C4 0.0556 0.0010 ISOR U33 C4 0.0073 0.0010 ISOR U23 C4 -0.0141 0.0010 ISOR U13 C4 0.1175 0.0010 ISOR U12 C4 -0.0549 0.0010 ISOR U11 C5 0.0300 0.0010 ISOR U22 C5 0.0218 0.0010 ISOR U33 C5 -0.0379 0.0010 ISOR U23 C5 -0.0209 0.0010 ISOR U13 C5 -0.0738 0.0010 ISOR U12 C5 0.0172 0.0010 ISOR U11 C6 -0.0828 0.0010 ISOR U22 C6 0.0666 0.0010 ISOR U33 C6 0.0093 0.0010 ISOR U13 C6 -0.0997 0.0010 ISOR U12 C6 -0.0161 0.0010 ISOR U11 C7 -0.0531 0.0010 ISOR U22 C7 0.0702 0.0010 ISOR U33 C7 -0.0338 0.0010 ISOR U23 C7 0.0086 0.0010 ISOR U13 C7 -0.0659 0.0010 ISOR U12 C7 -0.0108 0.0010 ISOR U11 C8 -0.0697 0.0010 ISOR U22 C8 0.0799 0.0010 ISOR U33 C8 -0.0083 0.0010 ISOR U23 C8 -0.0542 0.0010 ISOR U12 C8 -0.0820 0.0010 ISOR U11 C9 0.0331 0.0010 ISOR U22 C9 0.0508 0.0010 ISOR U33 C9 0.0102 0.0010 ISOR U13 C9 0.0257 0.0010 ISOR U12 C9 -0.1317 0.0010 ISOR U11 C10 0.0170 0.0010 ISOR U22 C10 0.1207 0.0010 ISOR U33 C10 -0.0401 0.0010 ISOR U23 C10 0.0364 0.0010 ISOR U13 C10 0.0871 0.0010 ISOR U12 C10 0.0467 0.0010 ISOR U22 C11 -0.0441 0.0010 ISOR U33 C11 0.0225 0.0010 ISOR U13 C11 0.0697 0.0010 ISOR U12 C11 -0.0606 0.0010 ISOR U11 C12 0.0574 0.0010 ISOR U22 C12 0.0035 0.0010 ISOR U33 C12 0.0403 0.0010 ISOR U12 C12 0.0170 0.0010 ISOR U11 C13 -0.0514 0.0010 ISOR U22 C13 0.0358 0.0010 ISOR U33 C13 0.0108 0.0010 ISOR U13 C13 -0.0035 0.0010 ISOR U12 C13 0.1300 0.0010 ISOR U11 C14 -0.1983 0.0010 ISOR U22 C14 0.0768 0.0010 ISOR U33 C14 -0.1056 0.0010 ISOR U23 C14 0.0612 0.0010 ISOR U13 C14 -0.0284 0.0010 ISOR U12 C14 0.0938 0.0010 ISOR U11 C15 -0.0814 0.0010 ISOR U22 C15 -0.0126 0.0010 ISOR U33 C15 -0.0367 0.0010 ISOR U23 C15 -0.0833 0.0010 ISOR U12 C15 0.0838 0.0010 ISOR U11 C16 -0.0903 0.0010 ISOR U22 C16 0.0075 0.0010 ISOR U33 C16 0.0879 0.0010 ISOR U23 C16 0.0098 0.0010 ISOR U13 C16 -0.0423 0.0010 ISOR U12 C16 -0.0084 0.0010 ISOR U11 C17 -0.0048 0.0010 ISOR U22 C17 0.0124 0.0010 ISOR U33 C17 0.0239 0.0010 ISOR U23 C17 -0.0044 0.0010 ISOR U13 C17 0.0187 0.0010 ISOR U12 C17 0.0040 0.0010 ISOR U11 C18 -0.0111 0.0010 ISOR U22 C18 0.0066 0.0010 ISOR U33 C18 0.0087 0.0010 ISOR U23 C18 0.0214 0.0010 ISOR U11 C19 -0.0458 0.0010 ISOR U22 C19 0.0248 0.0010 ISOR U33 C19 0.0037 0.0010 ISOR U23 C19 0.0041 0.0010 ISOR U13 C19 0.0179 0.0010 ISOR U11 C20 -0.0313 0.0010 ISOR U22 C20 0.0134 0.0010 ISOR U33 C20 -0.0076 0.0010 ISOR U23 C20 0.0264 0.0010 ISOR U11 C21 -0.0562 0.0010 ISOR U22 C21 0.0299 0.0010 ISOR U33 C21 0.0043 0.0010 ISOR U23 C21 -0.0042 0.0010 ISOR U22 C22 0.0117 0.0010 ISOR U23 C22 0.0054 0.0010 ISOR U13 C22 -0.0053 0.0010 ISOR U11 C23 -0.0322 0.0010 ISOR U22 C23 0.0378 0.0010 ISOR U33 C23 0.0187 0.0010 ISOR U12 C23 0.0392 0.0010 ISOR U11 C24 -0.0611 0.0010 ISOR U22 C24 0.0251 0.0010 ISOR U33 C24 0.0404 0.0010 ISOR U23 C24 0.0225 0.0010 ISOR U13 C24 0.0046 0.0010 ISOR U11 C25 -0.0057 0.0010 ISOR U22 C25 -0.0067 0.0010 ISOR U23 C25 0.0032 0.0010 ISOR U12 C25 0.0194 0.0010 ISOR U11 C26 -0.0228 0.0010 ISOR U22 C26 0.0041 0.0010 ISOR U33 C26 -0.0056 0.0010 ISOR U23 C26 0.0052 0.0010 ISOR U13 C26 -0.0078 0.0010 ISOR U12 C26 -0.0239 0.0010 ISOR U11 C27 -0.0053 0.0010 ISOR U22 C27 0.0282 0.0010 ISOR U33 C27 -0.0172 0.0010 ISOR U23 C27 -0.0056 0.0010 ISOR U13 C27 -0.0556 0.0010 ISOR U12 C27 -0.1013 0.0010 ISOR U11 C28 0.0156 0.0010 ISOR U22 C28 0.0799 0.0010 ISOR U33 C28 0.0248 0.0010 ISOR U23 C28 -0.0371 0.0010 ISOR U13 C28 -0.0776 0.0010 ISOR U12 C28 -0.1048 0.0010 ISOR U11 C29 -0.0095 0.0010 ISOR U22 C29 0.1104 0.0010 ISOR U33 C29 -0.0118 0.0010 ISOR U23 C29 -0.0233 0.0010 ISOR U13 C29 -0.1076 0.0010 ISOR U12 C29 -0.0095 0.0010 ISOR U11 C30 0.0095 0.0010 ISOR U33 C30 -0.0030 0.0010 ISOR U23 C30 -0.0315 0.0010 ISOR U12 C30 -0.0423 0.0010 ISOR U22 C31 0.0398 0.0010 ISOR U33 C31 -0.0050 0.0010 ISOR U23 C31 -0.0062 0.0010 ISOR U13 C31 0.0210 0.0010 ISOR U12 C31 0.0726 0.0010 ISOR U11 C32 -0.1403 0.0010 ISOR U22 C32 0.0639 0.0010 ISOR U33 C32 0.0936 0.0010 ISOR U23 C32 -0.0182 0.0010 ISOR U13 C32 0.0779 0.0010 ISOR U12 C32 0.0246 0.0010 ISOR U11 C33 -0.1056 0.0010 ISOR U22 C33 0.0818 0.0010 ISOR U33 C33 0.0453 0.0010 ISOR U23 C33 0.0095 0.0010 ISOR U13 C33 0.0978 0.0010 ISOR U12 C33 0.0359 0.0010 ISOR U11 C34 -0.0444 0.0010 ISOR U22 C34 0.0109 0.0010 ISOR U33 C34 0.0161 0.0010 ISOR U13 C34 0.0376 0.0010 ISOR U12 C34 -0.0229 0.0010 ISOR U11 C35 0.0143 0.0010 ISOR U33 C35 0.0690 0.0010 ISOR U23 C35 -0.0542 0.0010 ISOR U13 C35 0.0700 0.0010 ISOR U12 C35 -0.0064 0.0010 ISOR U11 C36 0.0168 0.0010 ISOR U22 C36 -0.0170 0.0010 ISOR U33 C36 0.0684 0.0010 ISOR U23 C36 -0.0415 0.0010 ISOR U13 C36 0.0614 0.0010 ISOR U12 C36 0.0061 0.0010 ISOR U11 C37 -0.0629 0.0010 ISOR U22 C37 0.0538 0.0010 ISOR U33 C37 0.0625 0.0010 ISOR U23 C37 -0.0159 0.0010 ISOR U13 C37 0.0563 0.0010 ISOR U12 C37 0.0040 0.0010 ISOR U22 C38 -0.0186 0.0010 ISOR U33 C38 0.1016 0.0010 ISOR U23 C38 -0.0987 0.0010 ISOR U13 C38 0.1484 0.0010 ISOR U12 C38 0.0075 0.0010 ISOR U11 C39 -0.0381 0.0010 ISOR U22 C39 0.0170 0.0010 ISOR U33 C39 -0.1090 0.0010 ISOR U23 C39 -0.0831 0.0010 ISOR U13 C39 -0.1127 0.0010 ISOR U12 C39 -0.0144 0.0010 ISOR U11 C40 -0.0412 0.0010 ISOR U22 C40 0.0373 0.0010 ISOR U33 C40 -0.1506 0.0010 ISOR U23 C40 -0.1123 0.0010 ISOR U13 C40 -0.1827 0.0010 ISOR U12 C40 -0.0264 0.0010 ISOR U11 C41 -0.0431 0.0010 ISOR U22 C41 0.0634 0.0010 ISOR U33 C41 -0.0648 0.0010 ISOR U23 C41 -0.0365 0.0010 ISOR U13 C41 -0.1365 0.0010 ISOR U12 C41 -0.0074 0.0010 ISOR U11 C42 -0.1061 0.0010 ISOR U22 C42 0.1049 0.0010 ISOR U33 C42 -0.0702 0.0010 ISOR U23 C42 -0.0494 0.0010 ISOR U13 C42 -0.1520 0.0010 ISOR U12 C42 -0.0343 0.0010 ISOR U11 N17 0.0278 0.0010 ISOR U33 N17 0.0228 0.0010 ISOR U23 N17 -0.0299 0.0010 ISOR U13 N17 0.0155 0.0010 ISOR U12 N17 -0.0176 0.0010 ISOR U11 N18 0.0136 0.0010 ISOR U33 N18 -0.0340 0.0010 ISOR U23 N18 -0.0195 0.0010 ISOR U13 N18 -0.0223 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.024 0.048 0.049 0.000 GooF = S = 1.130; Restrained GooF = 11.940 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14354 0.00171 0.045 OSF Mean shift/esd = 0.174 Maximum = -0.735 for U22 C24 Max. shift = 0.007 A for C10 Max. dU = 0.002 for N11 Least-squares cycle 4 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.2989 before cycle 4 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint -0.0343 0.0100 DELU C1 C2 0.0359 0.0100 DELU C5 C6 -0.0300 0.0100 DELU C5 C7 0.0686 0.0100 DELU C9 C10 -0.0538 0.0100 DELU C9 C11 -0.1185 0.0100 DELU C10 C11 -0.0685 0.0100 DELU C14 C15 -0.0307 0.0100 DELU C19 P1 0.0773 0.0100 DELU C23 C24 -0.0617 0.0100 DELU C24 N13 0.0757 0.0100 DELU C27 C29 -0.0398 0.0100 DELU C29 N15 0.0330 0.0100 DELU C32 C33 0.0543 0.0100 DELU C35 C37 -0.0543 0.0100 DELU C36 N17 0.0596 0.0100 DELU C37 C38 0.0422 0.0100 DELU C38 N17 -0.0434 0.0100 DELU C41 N18 0.0363 0.0100 DELU N1 N5 0.0345 0.0100 DELU N2 N7 0.0443 0.0100 DELU N11 P5 -0.1417 0.0400 SIMU U22 C5 C6 -0.1658 0.0400 SIMU U11 C9 C10 -0.1319 0.0400 SIMU U22 C9 C10 0.2610 0.0400 SIMU U11 C10 C11 0.1618 0.0400 SIMU U22 C10 C11 -0.2817 0.0400 SIMU U22 C13 C14 0.1449 0.0400 SIMU U22 C14 C15 0.1373 0.0400 SIMU U22 C16 N9 -0.1418 0.0400 SIMU U11 C27 C28 0.1984 0.0400 SIMU U11 C29 C30 -0.1819 0.0400 SIMU U22 C31 C32 0.1330 0.0400 SIMU U22 C33 C34 0.1415 0.0400 SIMU U33 C38 N17 -0.1326 0.0400 SIMU U12 C38 N17 0.1336 0.0400 SIMU U22 C39 N18 0.1948 0.0400 SIMU U22 C42 N18 0.1297 0.0400 SIMU U12 C42 N18 -0.0310 0.0010 ISOR U11 C1 -0.0447 0.0010 ISOR U22 C1 0.0752 0.0010 ISOR U33 C1 -0.0054 0.0010 ISOR U23 C1 0.0327 0.0010 ISOR U12 C1 -0.0250 0.0010 ISOR U11 C2 -0.0457 0.0010 ISOR U22 C2 0.0740 0.0010 ISOR U33 C2 0.0179 0.0010 ISOR U23 C2 0.0225 0.0010 ISOR U13 C2 0.1162 0.0010 ISOR U12 C2 -0.0039 0.0010 ISOR U11 C3 -0.0558 0.0010 ISOR U22 C3 0.0675 0.0010 ISOR U33 C3 0.0038 0.0010 ISOR U23 C3 0.0510 0.0010 ISOR U13 C3 0.1301 0.0010 ISOR U12 C3 -0.0234 0.0010 ISOR U11 C4 -0.0297 0.0010 ISOR U22 C4 0.0511 0.0010 ISOR U33 C4 0.0055 0.0010 ISOR U23 C4 -0.0115 0.0010 ISOR U13 C4 0.1150 0.0010 ISOR U12 C4 -0.0503 0.0010 ISOR U11 C5 0.0278 0.0010 ISOR U22 C5 0.0197 0.0010 ISOR U33 C5 -0.0354 0.0010 ISOR U23 C5 -0.0187 0.0010 ISOR U13 C5 -0.0713 0.0010 ISOR U12 C5 0.0148 0.0010 ISOR U11 C6 -0.0783 0.0010 ISOR U22 C6 0.0641 0.0010 ISOR U33 C6 0.0070 0.0010 ISOR U13 C6 -0.0973 0.0010 ISOR U12 C6 -0.0139 0.0010 ISOR U11 C7 -0.0508 0.0010 ISOR U22 C7 0.0654 0.0010 ISOR U33 C7 -0.0313 0.0010 ISOR U23 C7 0.0066 0.0010 ISOR U13 C7 -0.0634 0.0010 ISOR U12 C7 -0.0085 0.0010 ISOR U11 C8 -0.0673 0.0010 ISOR U22 C8 0.0753 0.0010 ISOR U33 C8 -0.0064 0.0010 ISOR U23 C8 -0.0518 0.0010 ISOR U12 C8 -0.0776 0.0010 ISOR U11 C9 0.0308 0.0010 ISOR U22 C9 0.0482 0.0010 ISOR U33 C9 0.0076 0.0010 ISOR U13 C9 0.0233 0.0010 ISOR U12 C9 -0.1275 0.0010 ISOR U11 C10 0.0148 0.0010 ISOR U22 C10 0.1183 0.0010 ISOR U33 C10 -0.0375 0.0010 ISOR U23 C10 0.0340 0.0010 ISOR U13 C10 0.0848 0.0010 ISOR U12 C10 0.0434 0.0010 ISOR U22 C11 -0.0402 0.0010 ISOR U33 C11 0.0201 0.0010 ISOR U13 C11 0.0664 0.0010 ISOR U12 C11 -0.0569 0.0010 ISOR U11 C12 0.0544 0.0010 ISOR U22 C12 0.0378 0.0010 ISOR U12 C12 0.0147 0.0010 ISOR U11 C13 -0.0470 0.0010 ISOR U22 C13 0.0333 0.0010 ISOR U33 C13 0.0083 0.0010 ISOR U13 C13 0.1276 0.0010 ISOR U11 C14 -0.1938 0.0010 ISOR U22 C14 0.0743 0.0010 ISOR U33 C14 -0.1030 0.0010 ISOR U23 C14 0.0585 0.0010 ISOR U13 C14 -0.0260 0.0010 ISOR U12 C14 0.0894 0.0010 ISOR U11 C15 -0.0792 0.0010 ISOR U22 C15 -0.0104 0.0010 ISOR U33 C15 -0.0342 0.0010 ISOR U23 C15 -0.0808 0.0010 ISOR U12 C15 0.0812 0.0010 ISOR U11 C16 -0.0862 0.0010 ISOR U22 C16 0.0056 0.0010 ISOR U33 C16 0.0854 0.0010 ISOR U23 C16 0.0074 0.0010 ISOR U13 C16 -0.0398 0.0010 ISOR U12 C16 -0.0058 0.0010 ISOR U11 C17 -0.0034 0.0010 ISOR U22 C17 0.0087 0.0010 ISOR U33 C17 0.0214 0.0010 ISOR U23 C17 -0.0032 0.0010 ISOR U13 C17 0.0162 0.0010 ISOR U12 C17 -0.0076 0.0010 ISOR U22 C18 0.0045 0.0010 ISOR U33 C18 0.0067 0.0010 ISOR U23 C18 0.0192 0.0010 ISOR U11 C19 -0.0413 0.0010 ISOR U22 C19 0.0223 0.0010 ISOR U33 C19 0.0157 0.0010 ISOR U11 C20 -0.0268 0.0010 ISOR U22 C20 0.0111 0.0010 ISOR U33 C20 -0.0058 0.0010 ISOR U23 C20 0.0242 0.0010 ISOR U11 C21 -0.0518 0.0010 ISOR U22 C21 0.0275 0.0010 ISOR U33 C21 0.0032 0.0010 ISOR U23 C21 0.0092 0.0010 ISOR U23 C22 0.0041 0.0010 ISOR U13 C22 -0.0041 0.0010 ISOR U11 C23 -0.0294 0.0010 ISOR U22 C23 0.0337 0.0010 ISOR U33 C23 0.0161 0.0010 ISOR U12 C23 0.0367 0.0010 ISOR U11 C24 -0.0565 0.0010 ISOR U22 C24 0.0226 0.0010 ISOR U33 C24 0.0377 0.0010 ISOR U23 C24 0.0199 0.0010 ISOR U13 C24 0.0032 0.0010 ISOR U11 C25 -0.0038 0.0010 ISOR U22 C25 -0.0051 0.0010 ISOR U23 C25 0.0164 0.0010 ISOR U11 C26 -0.0190 0.0010 ISOR U22 C26 0.0031 0.0010 ISOR U33 C26 -0.0042 0.0010 ISOR U23 C26 0.0039 0.0010 ISOR U13 C26 -0.0059 0.0010 ISOR U12 C26 -0.0211 0.0010 ISOR U11 C27 -0.0041 0.0010 ISOR U22 C27 0.0245 0.0010 ISOR U33 C27 -0.0147 0.0010 ISOR U23 C27 -0.0043 0.0010 ISOR U13 C27 -0.0530 0.0010 ISOR U12 C27 -0.0967 0.0010 ISOR U11 C28 0.0134 0.0010 ISOR U22 C28 0.0778 0.0010 ISOR U33 C28 0.0224 0.0010 ISOR U23 C28 -0.0348 0.0010 ISOR U13 C28 -0.0751 0.0010 ISOR U12 C28 -0.1023 0.0010 ISOR U11 C29 -0.0069 0.0010 ISOR U22 C29 0.1058 0.0010 ISOR U33 C29 -0.0093 0.0010 ISOR U23 C29 -0.0208 0.0010 ISOR U13 C29 -0.1053 0.0010 ISOR U12 C29 -0.0064 0.0010 ISOR U11 C30 0.0064 0.0010 ISOR U33 C30 -0.0291 0.0010 ISOR U12 C30 -0.0387 0.0010 ISOR U22 C31 0.0366 0.0010 ISOR U33 C31 -0.0038 0.0010 ISOR U23 C31 -0.0048 0.0010 ISOR U13 C31 0.0185 0.0010 ISOR U12 C31 0.0704 0.0010 ISOR U11 C32 -0.1355 0.0010 ISOR U22 C32 0.0617 0.0010 ISOR U33 C32 0.0912 0.0010 ISOR U23 C32 -0.0159 0.0010 ISOR U13 C32 0.0754 0.0010 ISOR U12 C32 0.0224 0.0010 ISOR U11 C33 -0.1011 0.0010 ISOR U22 C33 0.0792 0.0010 ISOR U33 C33 0.0428 0.0010 ISOR U23 C33 0.0071 0.0010 ISOR U13 C33 0.0955 0.0010 ISOR U12 C33 0.0336 0.0010 ISOR U11 C34 -0.0401 0.0010 ISOR U22 C34 0.0084 0.0010 ISOR U33 C34 0.0136 0.0010 ISOR U13 C34 0.0352 0.0010 ISOR U12 C34 -0.0194 0.0010 ISOR U11 C35 0.0111 0.0010 ISOR U33 C35 0.0665 0.0010 ISOR U23 C35 -0.0519 0.0010 ISOR U13 C35 0.0674 0.0010 ISOR U12 C35 -0.0049 0.0010 ISOR U11 C36 0.0127 0.0010 ISOR U22 C36 -0.0140 0.0010 ISOR U33 C36 0.0661 0.0010 ISOR U23 C36 -0.0390 0.0010 ISOR U13 C36 0.0589 0.0010 ISOR U12 C36 0.0050 0.0010 ISOR U11 C37 -0.0585 0.0010 ISOR U22 C37 0.0509 0.0010 ISOR U33 C37 0.0600 0.0010 ISOR U23 C37 -0.0135 0.0010 ISOR U13 C37 0.0541 0.0010 ISOR U12 C37 -0.0156 0.0010 ISOR U33 C38 0.0992 0.0010 ISOR U23 C38 -0.0962 0.0010 ISOR U13 C38 0.1458 0.0010 ISOR U12 C38 0.0060 0.0010 ISOR U11 C39 -0.0337 0.0010 ISOR U22 C39 0.0145 0.0010 ISOR U33 C39 -0.1066 0.0010 ISOR U23 C39 -0.0808 0.0010 ISOR U13 C39 -0.1104 0.0010 ISOR U12 C39 -0.0120 0.0010 ISOR U11 C40 -0.0386 0.0010 ISOR U22 C40 0.0328 0.0010 ISOR U33 C40 -0.1482 0.0010 ISOR U23 C40 -0.1096 0.0010 ISOR U13 C40 -0.1802 0.0010 ISOR U12 C40 -0.0240 0.0010 ISOR U11 C41 -0.0406 0.0010 ISOR U22 C41 0.0589 0.0010 ISOR U33 C41 -0.0624 0.0010 ISOR U23 C41 -0.0341 0.0010 ISOR U13 C41 -0.1341 0.0010 ISOR U12 C41 -0.0055 0.0010 ISOR U11 C42 -0.1033 0.0010 ISOR U22 C42 0.1007 0.0010 ISOR U33 C42 -0.0677 0.0010 ISOR U23 C42 -0.0469 0.0010 ISOR U13 C42 -0.1495 0.0010 ISOR U12 C42 -0.0306 0.0010 ISOR U11 N17 0.0246 0.0010 ISOR U33 N17 0.0203 0.0010 ISOR U23 N17 -0.0275 0.0010 ISOR U13 N17 0.0132 0.0010 ISOR U12 N17 -0.0141 0.0010 ISOR U11 N18 0.0105 0.0010 ISOR U33 N18 -0.0315 0.0010 ISOR U23 N18 -0.0173 0.0010 ISOR U13 N18 -0.0199 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.037 0.000 0.000 0.000 0.000 0.000 0.000 0.023 0.047 0.048 0.000 GooF = S = 1.132; Restrained GooF = 11.516 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14363 0.00165 0.055 OSF Mean shift/esd = 0.171 Maximum = -0.756 for U22 C24 Max. shift = 0.005 A for C10 Max. dU = 0.001 for N9 Least-squares cycle 5 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3002 before cycle 5 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint -0.0305 0.0100 DELU C1 C2 -0.0311 0.0100 DELU C2 N6 0.0344 0.0100 DELU C5 C6 0.0702 0.0100 DELU C9 C10 -0.0509 0.0100 DELU C9 C11 -0.1150 0.0100 DELU C10 C11 -0.0679 0.0100 DELU C14 C15 0.0713 0.0100 DELU C23 C24 -0.0528 0.0100 DELU C24 N13 0.0743 0.0100 DELU C27 C29 -0.0380 0.0100 DELU C29 N15 0.0531 0.0100 DELU C35 C37 -0.0490 0.0100 DELU C36 N17 0.0548 0.0100 DELU C37 C38 0.0396 0.0100 DELU C38 N17 -0.0442 0.0100 DELU C41 N18 0.0303 0.0100 DELU N2 N7 0.0381 0.0100 DELU N11 P5 -0.1344 0.0400 SIMU U22 C5 C6 -0.1654 0.0400 SIMU U11 C9 C10 -0.1312 0.0400 SIMU U22 C9 C10 0.2544 0.0400 SIMU U11 C10 C11 0.1588 0.0400 SIMU U22 C10 C11 -0.2814 0.0400 SIMU U22 C13 C14 0.1423 0.0400 SIMU U22 C14 C15 0.1288 0.0400 SIMU U22 C16 N9 -0.1401 0.0400 SIMU U11 C27 C28 0.1977 0.0400 SIMU U11 C29 C30 -0.1808 0.0400 SIMU U22 C31 C32 0.1327 0.0400 SIMU U22 C33 C34 0.1353 0.0400 SIMU U33 C38 N17 -0.1322 0.0400 SIMU U12 C38 N17 0.1290 0.0400 SIMU U22 C39 N18 0.1916 0.0400 SIMU U22 C42 N18 0.1296 0.0400 SIMU U12 C42 N18 -0.0287 0.0010 ISOR U11 C1 -0.0423 0.0010 ISOR U22 C1 0.0706 0.0010 ISOR U33 C1 -0.0041 0.0010 ISOR U23 C1 0.0304 0.0010 ISOR U12 C1 -0.0229 0.0010 ISOR U11 C2 -0.0435 0.0010 ISOR U22 C2 0.0693 0.0010 ISOR U33 C2 0.0154 0.0010 ISOR U23 C2 0.0203 0.0010 ISOR U13 C2 0.1136 0.0010 ISOR U12 C2 -0.0031 0.0010 ISOR U11 C3 -0.0528 0.0010 ISOR U22 C3 0.0634 0.0010 ISOR U33 C3 0.0486 0.0010 ISOR U13 C3 0.1277 0.0010 ISOR U12 C3 -0.0210 0.0010 ISOR U11 C4 -0.0272 0.0010 ISOR U22 C4 0.0466 0.0010 ISOR U33 C4 0.0042 0.0010 ISOR U23 C4 -0.0089 0.0010 ISOR U13 C4 0.1125 0.0010 ISOR U12 C4 -0.0457 0.0010 ISOR U11 C5 0.0256 0.0010 ISOR U22 C5 0.0176 0.0010 ISOR U33 C5 -0.0328 0.0010 ISOR U23 C5 -0.0165 0.0010 ISOR U13 C5 -0.0687 0.0010 ISOR U12 C5 0.0125 0.0010 ISOR U11 C6 -0.0738 0.0010 ISOR U22 C6 0.0617 0.0010 ISOR U33 C6 0.0053 0.0010 ISOR U13 C6 -0.0949 0.0010 ISOR U12 C6 -0.0116 0.0010 ISOR U11 C7 -0.0485 0.0010 ISOR U22 C7 0.0607 0.0010 ISOR U33 C7 -0.0289 0.0010 ISOR U23 C7 0.0052 0.0010 ISOR U13 C7 -0.0610 0.0010 ISOR U12 C7 -0.0066 0.0010 ISOR U11 C8 -0.0647 0.0010 ISOR U22 C8 0.0709 0.0010 ISOR U33 C8 -0.0049 0.0010 ISOR U23 C8 -0.0494 0.0010 ISOR U12 C8 -0.0732 0.0010 ISOR U11 C9 0.0285 0.0010 ISOR U22 C9 0.0458 0.0010 ISOR U33 C9 0.0056 0.0010 ISOR U13 C9 0.0209 0.0010 ISOR U12 C9 -0.1233 0.0010 ISOR U11 C10 0.0126 0.0010 ISOR U22 C10 0.1158 0.0010 ISOR U33 C10 -0.0350 0.0010 ISOR U23 C10 0.0316 0.0010 ISOR U13 C10 0.0825 0.0010 ISOR U12 C10 0.0400 0.0010 ISOR U22 C11 -0.0366 0.0010 ISOR U33 C11 0.0177 0.0010 ISOR U13 C11 0.0632 0.0010 ISOR U12 C11 -0.0533 0.0010 ISOR U11 C12 0.0513 0.0010 ISOR U22 C12 0.0354 0.0010 ISOR U12 C12 0.0125 0.0010 ISOR U11 C13 -0.0426 0.0010 ISOR U22 C13 0.0308 0.0010 ISOR U33 C13 0.0063 0.0010 ISOR U13 C13 0.1253 0.0010 ISOR U11 C14 -0.1894 0.0010 ISOR U22 C14 0.0719 0.0010 ISOR U33 C14 -0.1004 0.0010 ISOR U23 C14 0.0558 0.0010 ISOR U13 C14 -0.0236 0.0010 ISOR U12 C14 0.0850 0.0010 ISOR U11 C15 -0.0770 0.0010 ISOR U22 C15 -0.0083 0.0010 ISOR U33 C15 -0.0318 0.0010 ISOR U23 C15 -0.0783 0.0010 ISOR U12 C15 0.0785 0.0010 ISOR U11 C16 -0.0823 0.0010 ISOR U22 C16 0.0041 0.0010 ISOR U33 C16 0.0828 0.0010 ISOR U23 C16 0.0055 0.0010 ISOR U13 C16 -0.0374 0.0010 ISOR U12 C16 -0.0039 0.0010 ISOR U11 C17 0.0058 0.0010 ISOR U33 C17 0.0189 0.0010 ISOR U23 C17 0.0137 0.0010 ISOR U12 C17 -0.0051 0.0010 ISOR U22 C18 0.0052 0.0010 ISOR U23 C18 0.0170 0.0010 ISOR U11 C19 -0.0367 0.0010 ISOR U22 C19 0.0199 0.0010 ISOR U33 C19 0.0135 0.0010 ISOR U11 C20 -0.0224 0.0010 ISOR U22 C20 0.0089 0.0010 ISOR U33 C20 -0.0044 0.0010 ISOR U23 C20 0.0220 0.0010 ISOR U11 C21 -0.0473 0.0010 ISOR U22 C21 0.0252 0.0010 ISOR U33 C21 0.0069 0.0010 ISOR U23 C22 0.0032 0.0010 ISOR U13 C22 -0.0031 0.0010 ISOR U11 C23 -0.0265 0.0010 ISOR U22 C23 0.0298 0.0010 ISOR U33 C23 0.0136 0.0010 ISOR U12 C23 0.0343 0.0010 ISOR U11 C24 -0.0520 0.0010 ISOR U22 C24 0.0202 0.0010 ISOR U33 C24 0.0351 0.0010 ISOR U23 C24 0.0174 0.0010 ISOR U13 C24 -0.0038 0.0010 ISOR U23 C25 0.0134 0.0010 ISOR U11 C26 -0.0153 0.0010 ISOR U22 C26 -0.0032 0.0010 ISOR U23 C26 -0.0045 0.0010 ISOR U12 C26 -0.0181 0.0010 ISOR U11 C27 -0.0033 0.0010 ISOR U22 C27 0.0208 0.0010 ISOR U33 C27 -0.0122 0.0010 ISOR U23 C27 -0.0032 0.0010 ISOR U13 C27 -0.0504 0.0010 ISOR U12 C27 -0.0921 0.0010 ISOR U11 C28 0.0113 0.0010 ISOR U22 C28 0.0756 0.0010 ISOR U33 C28 0.0199 0.0010 ISOR U23 C28 -0.0326 0.0010 ISOR U13 C28 -0.0727 0.0010 ISOR U12 C28 -0.0997 0.0010 ISOR U11 C29 -0.0049 0.0010 ISOR U22 C29 0.1016 0.0010 ISOR U33 C29 -0.0070 0.0010 ISOR U23 C29 -0.0183 0.0010 ISOR U13 C29 -0.1030 0.0010 ISOR U12 C29 -0.0044 0.0010 ISOR U11 C30 0.0043 0.0010 ISOR U33 C30 -0.0266 0.0010 ISOR U12 C30 -0.0352 0.0010 ISOR U22 C31 0.0334 0.0010 ISOR U33 C31 -0.0038 0.0010 ISOR U13 C31 0.0161 0.0010 ISOR U12 C31 0.0683 0.0010 ISOR U11 C32 -0.1309 0.0010 ISOR U22 C32 0.0595 0.0010 ISOR U33 C32 0.0887 0.0010 ISOR U23 C32 -0.0137 0.0010 ISOR U13 C32 0.0729 0.0010 ISOR U12 C32 0.0202 0.0010 ISOR U11 C33 -0.0967 0.0010 ISOR U22 C33 0.0767 0.0010 ISOR U33 C33 0.0403 0.0010 ISOR U23 C33 0.0052 0.0010 ISOR U13 C33 0.0931 0.0010 ISOR U12 C33 0.0312 0.0010 ISOR U11 C34 -0.0359 0.0010 ISOR U22 C34 0.0063 0.0010 ISOR U33 C34 0.0111 0.0010 ISOR U13 C34 0.0328 0.0010 ISOR U12 C34 -0.0160 0.0010 ISOR U11 C35 0.0079 0.0010 ISOR U33 C35 0.0640 0.0010 ISOR U23 C35 -0.0497 0.0010 ISOR U13 C35 0.0649 0.0010 ISOR U12 C35 -0.0038 0.0010 ISOR U11 C36 0.0088 0.0010 ISOR U22 C36 -0.0108 0.0010 ISOR U33 C36 0.0638 0.0010 ISOR U23 C36 -0.0366 0.0010 ISOR U13 C36 0.0565 0.0010 ISOR U12 C36 0.0042 0.0010 ISOR U11 C37 -0.0542 0.0010 ISOR U22 C37 0.0479 0.0010 ISOR U33 C37 0.0575 0.0010 ISOR U23 C37 -0.0111 0.0010 ISOR U13 C37 0.0519 0.0010 ISOR U12 C37 -0.0130 0.0010 ISOR U33 C38 0.0968 0.0010 ISOR U23 C38 -0.0936 0.0010 ISOR U13 C38 0.1432 0.0010 ISOR U12 C38 0.0049 0.0010 ISOR U11 C39 -0.0294 0.0010 ISOR U22 C39 0.0118 0.0010 ISOR U33 C39 -0.1042 0.0010 ISOR U23 C39 -0.0785 0.0010 ISOR U13 C39 -0.1080 0.0010 ISOR U12 C39 -0.0096 0.0010 ISOR U11 C40 -0.0361 0.0010 ISOR U22 C40 0.0283 0.0010 ISOR U33 C40 -0.1457 0.0010 ISOR U23 C40 -0.1070 0.0010 ISOR U13 C40 -0.1777 0.0010 ISOR U12 C40 -0.0217 0.0010 ISOR U11 C41 -0.0382 0.0010 ISOR U22 C41 0.0545 0.0010 ISOR U33 C41 -0.0600 0.0010 ISOR U23 C41 -0.0316 0.0010 ISOR U13 C41 -0.1316 0.0010 ISOR U12 C41 -0.0041 0.0010 ISOR U11 C42 -0.1003 0.0010 ISOR U22 C42 0.0967 0.0010 ISOR U33 C42 -0.0653 0.0010 ISOR U23 C42 -0.0444 0.0010 ISOR U13 C42 -0.1471 0.0010 ISOR U12 C42 -0.0269 0.0010 ISOR U11 N17 0.0214 0.0010 ISOR U33 N17 0.0179 0.0010 ISOR U23 N17 -0.0251 0.0010 ISOR U13 N17 0.0109 0.0010 ISOR U12 N17 -0.0106 0.0010 ISOR U11 N18 0.0074 0.0010 ISOR U33 N18 -0.0290 0.0010 ISOR U23 N18 -0.0150 0.0010 ISOR U13 N18 -0.0175 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.022 0.046 0.046 0.000 GooF = S = 1.136; Restrained GooF = 11.132 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14373 0.00160 0.059 OSF Mean shift/esd = 0.169 Maximum = -0.779 for U22 C24 Max. shift = 0.004 A for C29 Max. dU = 0.001 for N9 Least-squares cycle 6 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3020 before cycle 6 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint -0.0356 0.0100 DELU C2 N6 0.0327 0.0100 DELU C5 C6 0.0717 0.0100 DELU C9 C10 -0.0482 0.0100 DELU C9 C11 -0.1115 0.0100 DELU C10 C11 -0.0671 0.0100 DELU C14 C15 -0.0314 0.0100 DELU C15 N9 0.0654 0.0100 DELU C23 C24 -0.0451 0.0100 DELU C24 N13 0.0730 0.0100 DELU C27 C29 -0.0368 0.0100 DELU C29 N15 0.0516 0.0100 DELU C35 C37 -0.0438 0.0100 DELU C36 N17 0.0503 0.0100 DELU C37 C38 0.0371 0.0100 DELU C38 N17 -0.0456 0.0100 DELU C41 N18 0.0331 0.0100 DELU N11 P5 -0.1271 0.0400 SIMU U22 C5 C6 -0.1650 0.0400 SIMU U11 C9 C10 -0.1305 0.0400 SIMU U22 C9 C10 0.2480 0.0400 SIMU U11 C10 C11 0.1559 0.0400 SIMU U22 C10 C11 -0.2810 0.0400 SIMU U22 C13 C14 0.1399 0.0400 SIMU U22 C14 C15 0.1206 0.0400 SIMU U22 C16 N9 -0.1385 0.0400 SIMU U11 C27 C28 0.1961 0.0400 SIMU U11 C29 C30 -0.1797 0.0400 SIMU U22 C31 C32 0.1322 0.0400 SIMU U22 C33 C34 0.1295 0.0400 SIMU U33 C38 N17 -0.1319 0.0400 SIMU U12 C38 N17 0.1243 0.0400 SIMU U22 C39 N18 0.1881 0.0400 SIMU U22 C42 N18 0.1295 0.0400 SIMU U12 C42 N18 -0.0265 0.0010 ISOR U11 C1 -0.0399 0.0010 ISOR U22 C1 0.0661 0.0010 ISOR U33 C1 -0.0031 0.0010 ISOR U23 C1 0.0280 0.0010 ISOR U12 C1 -0.0208 0.0010 ISOR U11 C2 -0.0413 0.0010 ISOR U22 C2 0.0647 0.0010 ISOR U33 C2 0.0130 0.0010 ISOR U23 C2 0.0180 0.0010 ISOR U13 C2 0.1111 0.0010 ISOR U12 C2 -0.0498 0.0010 ISOR U22 C3 0.0594 0.0010 ISOR U33 C3 0.0462 0.0010 ISOR U13 C3 0.1252 0.0010 ISOR U12 C3 -0.0186 0.0010 ISOR U11 C4 -0.0247 0.0010 ISOR U22 C4 0.0421 0.0010 ISOR U33 C4 0.0032 0.0010 ISOR U23 C4 -0.0066 0.0010 ISOR U13 C4 0.1100 0.0010 ISOR U12 C4 -0.0412 0.0010 ISOR U11 C5 0.0235 0.0010 ISOR U22 C5 0.0156 0.0010 ISOR U33 C5 -0.0302 0.0010 ISOR U23 C5 -0.0143 0.0010 ISOR U13 C5 -0.0663 0.0010 ISOR U12 C5 0.0102 0.0010 ISOR U11 C6 -0.0693 0.0010 ISOR U22 C6 0.0592 0.0010 ISOR U33 C6 0.0040 0.0010 ISOR U13 C6 -0.0925 0.0010 ISOR U12 C6 -0.0094 0.0010 ISOR U11 C7 -0.0462 0.0010 ISOR U22 C7 0.0560 0.0010 ISOR U33 C7 -0.0264 0.0010 ISOR U23 C7 0.0041 0.0010 ISOR U13 C7 -0.0585 0.0010 ISOR U12 C7 -0.0051 0.0010 ISOR U11 C8 -0.0620 0.0010 ISOR U22 C8 0.0667 0.0010 ISOR U33 C8 -0.0038 0.0010 ISOR U23 C8 -0.0470 0.0010 ISOR U12 C8 -0.0687 0.0010 ISOR U11 C9 0.0262 0.0010 ISOR U22 C9 0.0434 0.0010 ISOR U33 C9 0.0041 0.0010 ISOR U13 C9 0.0185 0.0010 ISOR U12 C9 -0.1191 0.0010 ISOR U11 C10 0.0104 0.0010 ISOR U22 C10 0.1134 0.0010 ISOR U33 C10 -0.0325 0.0010 ISOR U23 C10 0.0292 0.0010 ISOR U13 C10 0.0802 0.0010 ISOR U12 C10 0.0365 0.0010 ISOR U22 C11 -0.0330 0.0010 ISOR U33 C11 0.0154 0.0010 ISOR U13 C11 0.0601 0.0010 ISOR U12 C11 -0.0497 0.0010 ISOR U11 C12 0.0482 0.0010 ISOR U22 C12 0.0329 0.0010 ISOR U12 C12 0.0102 0.0010 ISOR U11 C13 -0.0381 0.0010 ISOR U22 C13 0.0284 0.0010 ISOR U33 C13 0.0048 0.0010 ISOR U13 C13 0.1229 0.0010 ISOR U11 C14 -0.1850 0.0010 ISOR U22 C14 0.0694 0.0010 ISOR U33 C14 -0.0979 0.0010 ISOR U23 C14 0.0531 0.0010 ISOR U13 C14 -0.0213 0.0010 ISOR U12 C14 0.0808 0.0010 ISOR U11 C15 -0.0746 0.0010 ISOR U22 C15 -0.0065 0.0010 ISOR U33 C15 -0.0294 0.0010 ISOR U23 C15 -0.0759 0.0010 ISOR U12 C15 0.0756 0.0010 ISOR U11 C16 -0.0785 0.0010 ISOR U22 C16 0.0030 0.0010 ISOR U33 C16 0.0803 0.0010 ISOR U23 C16 0.0041 0.0010 ISOR U13 C16 -0.0350 0.0010 ISOR U12 C16 0.0038 0.0010 ISOR U33 C17 0.0164 0.0010 ISOR U23 C17 0.0113 0.0010 ISOR U12 C17 -0.0034 0.0010 ISOR U22 C18 0.0040 0.0010 ISOR U23 C18 0.0148 0.0010 ISOR U11 C19 -0.0322 0.0010 ISOR U22 C19 0.0174 0.0010 ISOR U33 C19 0.0112 0.0010 ISOR U11 C20 -0.0181 0.0010 ISOR U22 C20 0.0069 0.0010 ISOR U33 C20 -0.0034 0.0010 ISOR U23 C20 0.0198 0.0010 ISOR U11 C21 -0.0428 0.0010 ISOR U22 C21 0.0229 0.0010 ISOR U33 C21 0.0052 0.0010 ISOR U23 C22 -0.0235 0.0010 ISOR U22 C23 0.0260 0.0010 ISOR U33 C23 0.0112 0.0010 ISOR U12 C23 0.0319 0.0010 ISOR U11 C24 -0.0475 0.0010 ISOR U22 C24 0.0177 0.0010 ISOR U33 C24 0.0325 0.0010 ISOR U23 C24 0.0148 0.0010 ISOR U13 C24 0.0104 0.0010 ISOR U11 C26 -0.0118 0.0010 ISOR U22 C26 -0.0034 0.0010 ISOR U12 C26 -0.0151 0.0010 ISOR U11 C27 0.0173 0.0010 ISOR U33 C27 -0.0097 0.0010 ISOR U23 C27 -0.0479 0.0010 ISOR U12 C27 -0.0875 0.0010 ISOR U11 C28 0.0092 0.0010 ISOR U22 C28 0.0735 0.0010 ISOR U33 C28 0.0175 0.0010 ISOR U23 C28 -0.0303 0.0010 ISOR U13 C28 -0.0703 0.0010 ISOR U12 C28 -0.0968 0.0010 ISOR U11 C29 -0.0034 0.0010 ISOR U22 C29 0.0976 0.0010 ISOR U33 C29 -0.0052 0.0010 ISOR U23 C29 -0.0159 0.0010 ISOR U13 C29 -0.1007 0.0010 ISOR U12 C29 -0.0030 0.0010 ISOR U11 C30 -0.0242 0.0010 ISOR U12 C30 -0.0316 0.0010 ISOR U22 C31 0.0302 0.0010 ISOR U33 C31 -0.0030 0.0010 ISOR U13 C31 0.0136 0.0010 ISOR U12 C31 0.0662 0.0010 ISOR U11 C32 -0.1262 0.0010 ISOR U22 C32 0.0573 0.0010 ISOR U33 C32 0.0862 0.0010 ISOR U23 C32 -0.0115 0.0010 ISOR U13 C32 0.0704 0.0010 ISOR U12 C32 0.0180 0.0010 ISOR U11 C33 -0.0922 0.0010 ISOR U22 C33 0.0742 0.0010 ISOR U33 C33 0.0379 0.0010 ISOR U23 C33 0.0038 0.0010 ISOR U13 C33 0.0907 0.0010 ISOR U12 C33 0.0285 0.0010 ISOR U11 C34 -0.0320 0.0010 ISOR U22 C34 0.0047 0.0010 ISOR U33 C34 0.0087 0.0010 ISOR U13 C34 0.0304 0.0010 ISOR U12 C34 -0.0127 0.0010 ISOR U11 C35 0.0052 0.0010 ISOR U33 C35 0.0614 0.0010 ISOR U23 C35 -0.0475 0.0010 ISOR U13 C35 0.0623 0.0010 ISOR U12 C35 -0.0031 0.0010 ISOR U11 C36 0.0052 0.0010 ISOR U22 C36 -0.0076 0.0010 ISOR U33 C36 0.0614 0.0010 ISOR U23 C36 -0.0342 0.0010 ISOR U13 C36 0.0540 0.0010 ISOR U12 C36 0.0035 0.0010 ISOR U11 C37 -0.0501 0.0010 ISOR U22 C37 0.0449 0.0010 ISOR U33 C37 0.0550 0.0010 ISOR U23 C37 -0.0088 0.0010 ISOR U13 C37 0.0496 0.0010 ISOR U12 C37 -0.0106 0.0010 ISOR U33 C38 0.0944 0.0010 ISOR U23 C38 -0.0911 0.0010 ISOR U13 C38 0.1406 0.0010 ISOR U12 C38 0.0040 0.0010 ISOR U11 C39 -0.0253 0.0010 ISOR U22 C39 0.0089 0.0010 ISOR U33 C39 -0.1017 0.0010 ISOR U23 C39 -0.0761 0.0010 ISOR U13 C39 -0.1057 0.0010 ISOR U12 C39 -0.0073 0.0010 ISOR U11 C40 -0.0335 0.0010 ISOR U22 C40 0.0238 0.0010 ISOR U33 C40 -0.1433 0.0010 ISOR U23 C40 -0.1044 0.0010 ISOR U13 C40 -0.1752 0.0010 ISOR U12 C40 -0.0193 0.0010 ISOR U11 C41 -0.0357 0.0010 ISOR U22 C41 0.0501 0.0010 ISOR U33 C41 -0.0576 0.0010 ISOR U23 C41 -0.0292 0.0010 ISOR U13 C41 -0.1292 0.0010 ISOR U12 C41 -0.0031 0.0010 ISOR U11 C42 -0.0972 0.0010 ISOR U22 C42 0.0929 0.0010 ISOR U33 C42 -0.0629 0.0010 ISOR U23 C42 -0.0420 0.0010 ISOR U13 C42 -0.1446 0.0010 ISOR U12 C42 -0.0232 0.0010 ISOR U11 N17 0.0182 0.0010 ISOR U33 N17 0.0155 0.0010 ISOR U23 N17 -0.0227 0.0010 ISOR U13 N17 0.0087 0.0010 ISOR U12 N17 -0.0074 0.0010 ISOR U11 N18 0.0049 0.0010 ISOR U33 N18 -0.0265 0.0010 ISOR U23 N18 -0.0127 0.0010 ISOR U13 N18 -0.0151 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.032 0.000 0.000 0.000 0.000 0.000 0.000 0.021 0.045 0.044 0.000 GooF = S = 1.143; Restrained GooF = 10.777 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14383 0.00155 0.064 OSF Mean shift/esd = 0.167 Maximum = -0.803 for U22 C24 Max. shift = 0.004 A for C29 Max. dU = 0.001 for N9 Least-squares cycle 7 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3042 before cycle 7 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint -0.0399 0.0100 DELU C2 N6 0.0308 0.0100 DELU C5 C6 0.0731 0.0100 DELU C9 C10 -0.0455 0.0100 DELU C9 C11 -0.1082 0.0100 DELU C10 C11 -0.0659 0.0100 DELU C14 C15 -0.0333 0.0100 DELU C15 N9 0.0597 0.0100 DELU C23 C24 -0.0384 0.0100 DELU C24 N13 0.0718 0.0100 DELU C27 C29 -0.0359 0.0100 DELU C29 N15 0.0499 0.0100 DELU C35 C37 -0.0392 0.0100 DELU C36 N17 0.0460 0.0100 DELU C37 C38 0.0345 0.0100 DELU C38 N17 -0.0477 0.0100 DELU C41 N18 -0.1646 0.0400 SIMU U11 C9 C10 -0.1298 0.0400 SIMU U22 C9 C10 0.2419 0.0400 SIMU U11 C10 C11 0.1530 0.0400 SIMU U22 C10 C11 -0.2806 0.0400 SIMU U22 C13 C14 0.1376 0.0400 SIMU U22 C14 C15 -0.1371 0.0400 SIMU U11 C27 C28 0.1939 0.0400 SIMU U11 C29 C30 -0.1785 0.0400 SIMU U22 C31 C32 0.1316 0.0400 SIMU U22 C33 C34 0.1239 0.0400 SIMU U33 C38 N17 -0.1312 0.0400 SIMU U12 C38 N17 0.1844 0.0400 SIMU U22 C42 N18 0.1295 0.0400 SIMU U12 C42 N18 -0.0243 0.0010 ISOR U11 C1 -0.0375 0.0010 ISOR U22 C1 0.0615 0.0010 ISOR U33 C1 0.0257 0.0010 ISOR U12 C1 -0.0186 0.0010 ISOR U11 C2 -0.0391 0.0010 ISOR U22 C2 0.0600 0.0010 ISOR U33 C2 0.0106 0.0010 ISOR U23 C2 0.0158 0.0010 ISOR U13 C2 0.1086 0.0010 ISOR U12 C2 -0.0468 0.0010 ISOR U22 C3 0.0555 0.0010 ISOR U33 C3 0.0438 0.0010 ISOR U13 C3 0.1228 0.0010 ISOR U12 C3 -0.0163 0.0010 ISOR U11 C4 -0.0223 0.0010 ISOR U22 C4 0.0376 0.0010 ISOR U33 C4 -0.0049 0.0010 ISOR U13 C4 0.1075 0.0010 ISOR U12 C4 -0.0366 0.0010 ISOR U11 C5 0.0213 0.0010 ISOR U22 C5 0.0135 0.0010 ISOR U33 C5 -0.0277 0.0010 ISOR U23 C5 -0.0120 0.0010 ISOR U13 C5 -0.0638 0.0010 ISOR U12 C5 0.0080 0.0010 ISOR U11 C6 -0.0647 0.0010 ISOR U22 C6 0.0568 0.0010 ISOR U33 C6 -0.0901 0.0010 ISOR U12 C6 -0.0073 0.0010 ISOR U11 C7 -0.0439 0.0010 ISOR U22 C7 0.0514 0.0010 ISOR U33 C7 -0.0240 0.0010 ISOR U23 C7 0.0033 0.0010 ISOR U13 C7 -0.0560 0.0010 ISOR U12 C7 -0.0040 0.0010 ISOR U11 C8 -0.0591 0.0010 ISOR U22 C8 0.0627 0.0010 ISOR U33 C8 -0.0446 0.0010 ISOR U12 C8 -0.0643 0.0010 ISOR U11 C9 0.0240 0.0010 ISOR U22 C9 0.0410 0.0010 ISOR U33 C9 0.0030 0.0010 ISOR U13 C9 0.0161 0.0010 ISOR U12 C9 -0.1149 0.0010 ISOR U11 C10 0.0082 0.0010 ISOR U22 C10 0.1110 0.0010 ISOR U33 C10 -0.0300 0.0010 ISOR U23 C10 0.0268 0.0010 ISOR U13 C10 0.0778 0.0010 ISOR U12 C10 0.0330 0.0010 ISOR U22 C11 -0.0295 0.0010 ISOR U33 C11 0.0131 0.0010 ISOR U13 C11 0.0571 0.0010 ISOR U12 C11 -0.0462 0.0010 ISOR U11 C12 0.0450 0.0010 ISOR U22 C12 0.0305 0.0010 ISOR U12 C12 0.0080 0.0010 ISOR U11 C13 -0.0337 0.0010 ISOR U22 C13 0.0260 0.0010 ISOR U33 C13 0.0036 0.0010 ISOR U13 C13 0.1206 0.0010 ISOR U11 C14 -0.1805 0.0010 ISOR U22 C14 0.0669 0.0010 ISOR U33 C14 -0.0954 0.0010 ISOR U23 C14 0.0505 0.0010 ISOR U13 C14 -0.0189 0.0010 ISOR U12 C14 0.0769 0.0010 ISOR U11 C15 -0.0720 0.0010 ISOR U22 C15 -0.0051 0.0010 ISOR U33 C15 -0.0270 0.0010 ISOR U23 C15 -0.0735 0.0010 ISOR U12 C15 0.0727 0.0010 ISOR U11 C16 -0.0749 0.0010 ISOR U22 C16 0.0778 0.0010 ISOR U23 C16 0.0031 0.0010 ISOR U13 C16 -0.0326 0.0010 ISOR U12 C16 0.0139 0.0010 ISOR U23 C17 0.0089 0.0010 ISOR U12 C17 0.0031 0.0010 ISOR U23 C18 0.0126 0.0010 ISOR U11 C19 -0.0277 0.0010 ISOR U22 C19 0.0150 0.0010 ISOR U33 C19 0.0087 0.0010 ISOR U11 C20 -0.0141 0.0010 ISOR U22 C20 0.0053 0.0010 ISOR U33 C20 0.0177 0.0010 ISOR U11 C21 -0.0384 0.0010 ISOR U22 C21 0.0206 0.0010 ISOR U33 C21 0.0039 0.0010 ISOR U23 C22 -0.0204 0.0010 ISOR U22 C23 0.0223 0.0010 ISOR U33 C23 0.0087 0.0010 ISOR U12 C23 0.0295 0.0010 ISOR U11 C24 -0.0430 0.0010 ISOR U22 C24 0.0152 0.0010 ISOR U33 C24 0.0299 0.0010 ISOR U23 C24 0.0123 0.0010 ISOR U13 C24 0.0072 0.0010 ISOR U11 C26 -0.0082 0.0010 ISOR U22 C26 -0.0120 0.0010 ISOR U11 C27 0.0139 0.0010 ISOR U33 C27 -0.0073 0.0010 ISOR U23 C27 -0.0453 0.0010 ISOR U12 C27 -0.0830 0.0010 ISOR U11 C28 0.0073 0.0010 ISOR U22 C28 0.0712 0.0010 ISOR U33 C28 0.0152 0.0010 ISOR U23 C28 -0.0281 0.0010 ISOR U13 C28 -0.0679 0.0010 ISOR U12 C28 -0.0937 0.0010 ISOR U11 C29 0.0937 0.0010 ISOR U33 C29 -0.0039 0.0010 ISOR U23 C29 -0.0134 0.0010 ISOR U13 C29 -0.0984 0.0010 ISOR U12 C29 -0.0218 0.0010 ISOR U12 C30 -0.0282 0.0010 ISOR U22 C31 0.0269 0.0010 ISOR U33 C31 0.0112 0.0010 ISOR U12 C31 0.0641 0.0010 ISOR U11 C32 -0.1215 0.0010 ISOR U22 C32 0.0551 0.0010 ISOR U33 C32 0.0838 0.0010 ISOR U23 C32 -0.0093 0.0010 ISOR U13 C32 0.0679 0.0010 ISOR U12 C32 0.0159 0.0010 ISOR U11 C33 -0.0878 0.0010 ISOR U22 C33 0.0718 0.0010 ISOR U33 C33 0.0355 0.0010 ISOR U23 C33 0.0884 0.0010 ISOR U12 C33 0.0258 0.0010 ISOR U11 C34 -0.0283 0.0010 ISOR U22 C34 0.0034 0.0010 ISOR U33 C34 0.0067 0.0010 ISOR U13 C34 0.0280 0.0010 ISOR U12 C34 -0.0098 0.0010 ISOR U11 C35 0.0031 0.0010 ISOR U33 C35 0.0589 0.0010 ISOR U23 C35 -0.0453 0.0010 ISOR U13 C35 0.0597 0.0010 ISOR U12 C35 -0.0053 0.0010 ISOR U33 C36 0.0591 0.0010 ISOR U23 C36 -0.0317 0.0010 ISOR U13 C36 0.0515 0.0010 ISOR U12 C36 -0.0460 0.0010 ISOR U22 C37 0.0417 0.0010 ISOR U33 C37 0.0525 0.0010 ISOR U23 C37 -0.0067 0.0010 ISOR U13 C37 0.0474 0.0010 ISOR U12 C37 -0.0032 0.0010 ISOR U11 C38 -0.0085 0.0010 ISOR U33 C38 0.0920 0.0010 ISOR U23 C38 -0.0885 0.0010 ISOR U13 C38 0.1380 0.0010 ISOR U12 C38 0.0032 0.0010 ISOR U11 C39 -0.0213 0.0010 ISOR U22 C39 0.0061 0.0010 ISOR U33 C39 -0.0993 0.0010 ISOR U23 C39 -0.0737 0.0010 ISOR U13 C39 -0.1033 0.0010 ISOR U12 C39 -0.0054 0.0010 ISOR U11 C40 -0.0307 0.0010 ISOR U22 C40 0.0197 0.0010 ISOR U33 C40 -0.1409 0.0010 ISOR U23 C40 -0.1019 0.0010 ISOR U13 C40 -0.1727 0.0010 ISOR U12 C40 -0.0169 0.0010 ISOR U11 C41 -0.0333 0.0010 ISOR U22 C41 0.0457 0.0010 ISOR U33 C41 -0.0552 0.0010 ISOR U23 C41 -0.0268 0.0010 ISOR U13 C41 -0.1267 0.0010 ISOR U12 C41 -0.0939 0.0010 ISOR U22 C42 0.0892 0.0010 ISOR U33 C42 -0.0605 0.0010 ISOR U23 C42 -0.0396 0.0010 ISOR U13 C42 -0.1421 0.0010 ISOR U12 C42 -0.0196 0.0010 ISOR U11 N17 0.0150 0.0010 ISOR U33 N17 0.0131 0.0010 ISOR U23 N17 -0.0204 0.0010 ISOR U13 N17 0.0068 0.0010 ISOR U12 N17 -0.0051 0.0010 ISOR U11 N18 0.0033 0.0010 ISOR U33 N18 -0.0241 0.0010 ISOR U23 N18 -0.0105 0.0010 ISOR U13 N18 -0.0127 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.030 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.044 0.042 0.000 GooF = S = 1.151; Restrained GooF = 10.443 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14392 0.00150 0.065 OSF Mean shift/esd = 0.165 Maximum = -0.828 for U22 C24 Max. shift = 0.004 A for H11 Max. dU = 0.001 for N9 Least-squares cycle 8 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3067 before cycle 8 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint -0.0441 0.0100 DELU C2 N6 0.0741 0.0100 DELU C9 C10 -0.0429 0.0100 DELU C9 C11 -0.1049 0.0100 DELU C10 C11 -0.0647 0.0100 DELU C14 C15 -0.0351 0.0100 DELU C15 N9 0.0542 0.0100 DELU C23 C24 -0.0325 0.0100 DELU C24 N13 0.0707 0.0100 DELU C27 C29 -0.0353 0.0100 DELU C29 N15 0.0481 0.0100 DELU C35 C37 -0.0352 0.0100 DELU C36 N17 0.0423 0.0100 DELU C37 C38 0.0316 0.0100 DELU C38 N17 -0.0504 0.0100 DELU C41 N18 -0.1644 0.0400 SIMU U11 C9 C10 -0.1286 0.0400 SIMU U22 C9 C10 0.2362 0.0400 SIMU U11 C10 C11 0.1497 0.0400 SIMU U22 C10 C11 -0.2800 0.0400 SIMU U22 C13 C14 0.1356 0.0400 SIMU U22 C14 C15 -0.1359 0.0400 SIMU U11 C27 C28 0.1913 0.0400 SIMU U11 C29 C30 -0.1774 0.0400 SIMU U22 C31 C32 0.1307 0.0400 SIMU U22 C33 C34 -0.1302 0.0400 SIMU U12 C38 N17 0.1808 0.0400 SIMU U22 C42 N18 0.1294 0.0400 SIMU U12 C42 N18 -0.0220 0.0010 ISOR U11 C1 -0.0352 0.0010 ISOR U22 C1 0.0570 0.0010 ISOR U33 C1 0.0234 0.0010 ISOR U12 C1 -0.0165 0.0010 ISOR U11 C2 -0.0369 0.0010 ISOR U22 C2 0.0553 0.0010 ISOR U33 C2 0.0082 0.0010 ISOR U23 C2 0.0136 0.0010 ISOR U13 C2 0.1061 0.0010 ISOR U12 C2 -0.0437 0.0010 ISOR U22 C3 0.0516 0.0010 ISOR U33 C3 0.0414 0.0010 ISOR U13 C3 0.1203 0.0010 ISOR U12 C3 -0.0139 0.0010 ISOR U11 C4 -0.0198 0.0010 ISOR U22 C4 0.0331 0.0010 ISOR U33 C4 -0.0035 0.0010 ISOR U13 C4 0.1050 0.0010 ISOR U12 C4 -0.0320 0.0010 ISOR U11 C5 0.0191 0.0010 ISOR U22 C5 0.0114 0.0010 ISOR U33 C5 -0.0251 0.0010 ISOR U23 C5 -0.0098 0.0010 ISOR U13 C5 -0.0613 0.0010 ISOR U12 C5 0.0062 0.0010 ISOR U11 C6 -0.0604 0.0010 ISOR U22 C6 0.0542 0.0010 ISOR U33 C6 -0.0877 0.0010 ISOR U12 C6 -0.0056 0.0010 ISOR U11 C7 -0.0413 0.0010 ISOR U22 C7 0.0471 0.0010 ISOR U33 C7 -0.0216 0.0010 ISOR U23 C7 -0.0536 0.0010 ISOR U12 C7 -0.0031 0.0010 ISOR U11 C8 -0.0561 0.0010 ISOR U22 C8 0.0589 0.0010 ISOR U33 C8 -0.0422 0.0010 ISOR U12 C8 -0.0598 0.0010 ISOR U11 C9 0.0217 0.0010 ISOR U22 C9 0.0386 0.0010 ISOR U33 C9 0.0137 0.0010 ISOR U12 C9 -0.1109 0.0010 ISOR U11 C10 0.0064 0.0010 ISOR U22 C10 0.1084 0.0010 ISOR U33 C10 -0.0275 0.0010 ISOR U23 C10 0.0244 0.0010 ISOR U13 C10 0.0755 0.0010 ISOR U12 C10 0.0294 0.0010 ISOR U22 C11 -0.0261 0.0010 ISOR U33 C11 0.0108 0.0010 ISOR U13 C11 0.0541 0.0010 ISOR U12 C11 -0.0428 0.0010 ISOR U11 C12 0.0419 0.0010 ISOR U22 C12 0.0280 0.0010 ISOR U12 C12 0.0062 0.0010 ISOR U11 C13 -0.0294 0.0010 ISOR U22 C13 0.0235 0.0010 ISOR U33 C13 0.1182 0.0010 ISOR U11 C14 -0.1761 0.0010 ISOR U22 C14 0.0644 0.0010 ISOR U33 C14 -0.0928 0.0010 ISOR U23 C14 0.0478 0.0010 ISOR U13 C14 -0.0166 0.0010 ISOR U12 C14 0.0731 0.0010 ISOR U11 C15 -0.0692 0.0010 ISOR U22 C15 -0.0041 0.0010 ISOR U33 C15 -0.0246 0.0010 ISOR U23 C15 -0.0710 0.0010 ISOR U12 C15 0.0697 0.0010 ISOR U11 C16 -0.0713 0.0010 ISOR U22 C16 0.0753 0.0010 ISOR U23 C16 -0.0302 0.0010 ISOR U12 C16 0.0115 0.0010 ISOR U23 C17 0.0067 0.0010 ISOR U12 C17 0.0105 0.0010 ISOR U11 C19 -0.0232 0.0010 ISOR U22 C19 0.0126 0.0010 ISOR U33 C19 0.0063 0.0010 ISOR U11 C20 -0.0103 0.0010 ISOR U22 C20 0.0040 0.0010 ISOR U33 C20 0.0155 0.0010 ISOR U11 C21 -0.0339 0.0010 ISOR U22 C21 0.0183 0.0010 ISOR U33 C21 -0.0173 0.0010 ISOR U22 C23 0.0187 0.0010 ISOR U33 C23 0.0065 0.0010 ISOR U12 C23 0.0271 0.0010 ISOR U11 C24 -0.0386 0.0010 ISOR U22 C24 0.0128 0.0010 ISOR U33 C24 0.0273 0.0010 ISOR U23 C24 0.0098 0.0010 ISOR U13 C24 0.0049 0.0010 ISOR U11 C26 -0.0055 0.0010 ISOR U22 C26 -0.0089 0.0010 ISOR U11 C27 0.0105 0.0010 ISOR U33 C27 -0.0055 0.0010 ISOR U23 C27 -0.0428 0.0010 ISOR U12 C27 -0.0787 0.0010 ISOR U11 C28 0.0058 0.0010 ISOR U22 C28 0.0688 0.0010 ISOR U33 C28 0.0128 0.0010 ISOR U23 C28 -0.0258 0.0010 ISOR U13 C28 -0.0655 0.0010 ISOR U12 C28 -0.0905 0.0010 ISOR U11 C29 0.0901 0.0010 ISOR U33 C29 -0.0110 0.0010 ISOR U13 C29 -0.0961 0.0010 ISOR U12 C29 -0.0194 0.0010 ISOR U12 C30 -0.0247 0.0010 ISOR U22 C31 0.0237 0.0010 ISOR U33 C31 0.0087 0.0010 ISOR U12 C31 0.0620 0.0010 ISOR U11 C32 -0.1169 0.0010 ISOR U22 C32 0.0530 0.0010 ISOR U33 C32 0.0813 0.0010 ISOR U23 C32 -0.0073 0.0010 ISOR U13 C32 0.0654 0.0010 ISOR U12 C32 0.0137 0.0010 ISOR U11 C33 -0.0833 0.0010 ISOR U22 C33 0.0693 0.0010 ISOR U33 C33 0.0330 0.0010 ISOR U23 C33 0.0860 0.0010 ISOR U12 C33 0.0229 0.0010 ISOR U11 C34 -0.0247 0.0010 ISOR U22 C34 0.0052 0.0010 ISOR U13 C34 0.0256 0.0010 ISOR U12 C34 -0.0073 0.0010 ISOR U11 C35 0.0565 0.0010 ISOR U23 C35 -0.0430 0.0010 ISOR U13 C35 0.0572 0.0010 ISOR U12 C35 -0.0038 0.0010 ISOR U33 C36 0.0567 0.0010 ISOR U23 C36 -0.0293 0.0010 ISOR U13 C36 0.0491 0.0010 ISOR U12 C36 -0.0421 0.0010 ISOR U22 C37 0.0384 0.0010 ISOR U33 C37 0.0500 0.0010 ISOR U23 C37 -0.0051 0.0010 ISOR U13 C37 0.0451 0.0010 ISOR U12 C37 -0.0037 0.0010 ISOR U11 C38 -0.0032 0.0010 ISOR U22 C38 -0.0069 0.0010 ISOR U33 C38 0.0896 0.0010 ISOR U23 C38 -0.0859 0.0010 ISOR U13 C38 0.1355 0.0010 ISOR U12 C38 -0.0178 0.0010 ISOR U22 C39 0.0039 0.0010 ISOR U33 C39 -0.0969 0.0010 ISOR U23 C39 -0.0713 0.0010 ISOR U13 C39 -0.1010 0.0010 ISOR U12 C39 -0.0040 0.0010 ISOR U11 C40 -0.0278 0.0010 ISOR U22 C40 0.0157 0.0010 ISOR U33 C40 -0.1384 0.0010 ISOR U23 C40 -0.0993 0.0010 ISOR U13 C40 -0.1702 0.0010 ISOR U12 C40 -0.0145 0.0010 ISOR U11 C41 -0.0308 0.0010 ISOR U22 C41 0.0413 0.0010 ISOR U33 C41 -0.0528 0.0010 ISOR U23 C41 -0.0243 0.0010 ISOR U13 C41 -0.1243 0.0010 ISOR U12 C41 -0.0906 0.0010 ISOR U22 C42 0.0856 0.0010 ISOR U33 C42 -0.0581 0.0010 ISOR U23 C42 -0.0372 0.0010 ISOR U13 C42 -0.1397 0.0010 ISOR U12 C42 -0.0160 0.0010 ISOR U11 N17 0.0119 0.0010 ISOR U33 N17 0.0108 0.0010 ISOR U23 N17 -0.0180 0.0010 ISOR U13 N17 0.0053 0.0010 ISOR U12 N17 -0.0035 0.0010 ISOR U11 N18 -0.0216 0.0010 ISOR U23 N18 -0.0082 0.0010 ISOR U13 N18 -0.0103 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.029 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.044 0.041 0.000 GooF = S = 1.161; Restrained GooF = 10.127 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14402 0.00146 0.063 OSF Mean shift/esd = 0.163 Maximum = -0.854 for U22 C24 Max. shift = 0.004 A for C11 Max. dU = 0.001 for N9 Least-squares cycle 9 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3093 before cycle 9 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint -0.0479 0.0100 DELU C2 N6 -0.0324 0.0100 DELU C8 P2 0.0749 0.0100 DELU C9 C10 -0.0404 0.0100 DELU C9 C11 -0.1016 0.0100 DELU C10 C11 0.0306 0.0100 DELU C13 C14 -0.0633 0.0100 DELU C14 C15 -0.0366 0.0100 DELU C15 N9 0.0490 0.0100 DELU C23 C24 -0.0314 0.0100 DELU C27 N15 0.0307 0.0100 DELU C27 C28 0.0699 0.0100 DELU C27 C29 -0.0349 0.0100 DELU C29 N15 0.0461 0.0100 DELU C35 C37 -0.0315 0.0100 DELU C36 N17 0.0392 0.0100 DELU C37 C38 -0.0535 0.0100 DELU C41 N18 -0.0323 0.0100 DELU C42 P6 -0.1643 0.0400 SIMU U11 C9 C10 -0.1271 0.0400 SIMU U22 C9 C10 0.2308 0.0400 SIMU U11 C10 C11 0.1461 0.0400 SIMU U22 C10 C11 -0.2791 0.0400 SIMU U22 C13 C14 0.1337 0.0400 SIMU U22 C14 C15 -0.1347 0.0400 SIMU U11 C27 C28 0.1883 0.0400 SIMU U11 C29 C30 -0.1762 0.0400 SIMU U22 C31 C32 0.1298 0.0400 SIMU U22 C33 C34 -0.1287 0.0400 SIMU U12 C38 N17 0.1772 0.0400 SIMU U22 C42 N18 0.1293 0.0400 SIMU U12 C42 N18 -0.0198 0.0010 ISOR U11 C1 -0.0328 0.0010 ISOR U22 C1 0.0525 0.0010 ISOR U33 C1 0.0211 0.0010 ISOR U12 C1 -0.0143 0.0010 ISOR U11 C2 -0.0347 0.0010 ISOR U22 C2 0.0506 0.0010 ISOR U33 C2 0.0063 0.0010 ISOR U23 C2 0.0114 0.0010 ISOR U13 C2 0.1036 0.0010 ISOR U12 C2 -0.0405 0.0010 ISOR U22 C3 0.0478 0.0010 ISOR U33 C3 0.0390 0.0010 ISOR U13 C3 0.1179 0.0010 ISOR U12 C3 -0.0116 0.0010 ISOR U11 C4 -0.0174 0.0010 ISOR U22 C4 0.0285 0.0010 ISOR U33 C4 0.1025 0.0010 ISOR U12 C4 -0.0274 0.0010 ISOR U11 C5 0.0170 0.0010 ISOR U22 C5 0.0094 0.0010 ISOR U33 C5 -0.0226 0.0010 ISOR U23 C5 -0.0076 0.0010 ISOR U13 C5 -0.0588 0.0010 ISOR U12 C5 0.0048 0.0010 ISOR U11 C6 -0.0563 0.0010 ISOR U22 C6 0.0514 0.0010 ISOR U33 C6 -0.0853 0.0010 ISOR U12 C6 -0.0044 0.0010 ISOR U11 C7 -0.0385 0.0010 ISOR U22 C7 0.0430 0.0010 ISOR U33 C7 -0.0192 0.0010 ISOR U23 C7 -0.0511 0.0010 ISOR U12 C7 -0.0530 0.0010 ISOR U22 C8 0.0551 0.0010 ISOR U33 C8 -0.0398 0.0010 ISOR U12 C8 -0.0554 0.0010 ISOR U11 C9 0.0195 0.0010 ISOR U22 C9 0.0363 0.0010 ISOR U33 C9 0.0113 0.0010 ISOR U12 C9 -0.1071 0.0010 ISOR U11 C10 0.0050 0.0010 ISOR U22 C10 0.1056 0.0010 ISOR U33 C10 -0.0250 0.0010 ISOR U23 C10 0.0221 0.0010 ISOR U13 C10 0.0732 0.0010 ISOR U12 C10 0.0259 0.0010 ISOR U22 C11 -0.0228 0.0010 ISOR U33 C11 0.0085 0.0010 ISOR U13 C11 0.0512 0.0010 ISOR U12 C11 -0.0394 0.0010 ISOR U11 C12 0.0387 0.0010 ISOR U22 C12 0.0256 0.0010 ISOR U12 C12 0.0048 0.0010 ISOR U11 C13 -0.0254 0.0010 ISOR U22 C13 0.0208 0.0010 ISOR U33 C13 0.1159 0.0010 ISOR U11 C14 -0.1717 0.0010 ISOR U22 C14 0.0620 0.0010 ISOR U33 C14 -0.0903 0.0010 ISOR U23 C14 0.0452 0.0010 ISOR U13 C14 -0.0143 0.0010 ISOR U12 C14 0.0694 0.0010 ISOR U11 C15 -0.0663 0.0010 ISOR U22 C15 -0.0033 0.0010 ISOR U33 C15 -0.0222 0.0010 ISOR U23 C15 -0.0686 0.0010 ISOR U12 C15 0.0666 0.0010 ISOR U11 C16 -0.0678 0.0010 ISOR U22 C16 0.0728 0.0010 ISOR U23 C16 -0.0278 0.0010 ISOR U12 C16 0.0090 0.0010 ISOR U23 C17 0.0051 0.0010 ISOR U12 C17 0.0083 0.0010 ISOR U11 C19 -0.0187 0.0010 ISOR U22 C19 0.0103 0.0010 ISOR U33 C19 0.0042 0.0010 ISOR U11 C20 -0.0070 0.0010 ISOR U22 C20 0.0133 0.0010 ISOR U11 C21 -0.0295 0.0010 ISOR U22 C21 0.0160 0.0010 ISOR U33 C21 -0.0141 0.0010 ISOR U22 C23 0.0152 0.0010 ISOR U33 C23 0.0049 0.0010 ISOR U12 C23 0.0247 0.0010 ISOR U11 C24 -0.0341 0.0010 ISOR U22 C24 0.0103 0.0010 ISOR U33 C24 0.0248 0.0010 ISOR U23 C24 0.0074 0.0010 ISOR U13 C24 0.0033 0.0010 ISOR U11 C26 -0.0037 0.0010 ISOR U22 C26 -0.0060 0.0010 ISOR U11 C27 0.0073 0.0010 ISOR U33 C27 -0.0042 0.0010 ISOR U23 C27 -0.0402 0.0010 ISOR U12 C27 -0.0746 0.0010 ISOR U11 C28 0.0046 0.0010 ISOR U22 C28 0.0662 0.0010 ISOR U33 C28 0.0105 0.0010 ISOR U23 C28 -0.0235 0.0010 ISOR U13 C28 -0.0631 0.0010 ISOR U12 C28 -0.0872 0.0010 ISOR U11 C29 0.0865 0.0010 ISOR U33 C29 -0.0087 0.0010 ISOR U13 C29 -0.0938 0.0010 ISOR U12 C29 -0.0170 0.0010 ISOR U12 C30 -0.0213 0.0010 ISOR U22 C31 0.0204 0.0010 ISOR U33 C31 0.0066 0.0010 ISOR U12 C31 0.0599 0.0010 ISOR U11 C32 -0.1123 0.0010 ISOR U22 C32 0.0508 0.0010 ISOR U33 C32 0.0789 0.0010 ISOR U23 C32 -0.0058 0.0010 ISOR U13 C32 0.0629 0.0010 ISOR U12 C32 0.0116 0.0010 ISOR U11 C33 -0.0788 0.0010 ISOR U22 C33 0.0669 0.0010 ISOR U33 C33 0.0306 0.0010 ISOR U23 C33 0.0837 0.0010 ISOR U12 C33 0.0199 0.0010 ISOR U11 C34 -0.0211 0.0010 ISOR U22 C34 0.0041 0.0010 ISOR U13 C34 0.0233 0.0010 ISOR U12 C34 -0.0055 0.0010 ISOR U11 C35 0.0540 0.0010 ISOR U23 C35 -0.0407 0.0010 ISOR U13 C35 0.0546 0.0010 ISOR U12 C35 0.0544 0.0010 ISOR U23 C36 -0.0269 0.0010 ISOR U13 C36 0.0466 0.0010 ISOR U12 C36 -0.0382 0.0010 ISOR U22 C37 0.0351 0.0010 ISOR U33 C37 0.0475 0.0010 ISOR U23 C37 -0.0040 0.0010 ISOR U13 C37 0.0429 0.0010 ISOR U12 C37 -0.0039 0.0010 ISOR U11 C38 -0.0036 0.0010 ISOR U22 C38 -0.0059 0.0010 ISOR U33 C38 0.0872 0.0010 ISOR U23 C38 -0.0833 0.0010 ISOR U13 C38 0.1329 0.0010 ISOR U12 C38 -0.0147 0.0010 ISOR U22 C39 -0.0945 0.0010 ISOR U23 C39 -0.0689 0.0010 ISOR U13 C39 -0.0986 0.0010 ISOR U12 C39 -0.0246 0.0010 ISOR U22 C40 0.0119 0.0010 ISOR U33 C40 -0.1360 0.0010 ISOR U23 C40 -0.0968 0.0010 ISOR U13 C40 -0.1677 0.0010 ISOR U12 C40 -0.0121 0.0010 ISOR U11 C41 -0.0284 0.0010 ISOR U22 C41 0.0369 0.0010 ISOR U33 C41 -0.0504 0.0010 ISOR U23 C41 -0.0219 0.0010 ISOR U13 C41 -0.1219 0.0010 ISOR U12 C41 -0.0872 0.0010 ISOR U22 C42 0.0822 0.0010 ISOR U33 C42 -0.0557 0.0010 ISOR U23 C42 -0.0348 0.0010 ISOR U13 C42 -0.1372 0.0010 ISOR U12 C42 -0.0125 0.0010 ISOR U11 N17 0.0087 0.0010 ISOR U33 N17 0.0084 0.0010 ISOR U23 N17 -0.0157 0.0010 ISOR U13 N17 0.0042 0.0010 ISOR U12 N17 -0.0192 0.0010 ISOR U23 N18 -0.0064 0.0010 ISOR U13 N18 -0.0079 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.043 0.039 0.000 GooF = S = 1.171; Restrained GooF = 9.824 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14410 0.00142 0.060 OSF Mean shift/esd = 0.161 Maximum = -0.879 for U22 C14 Max. shift = 0.004 A for C11 Max. dU = 0.001 for N9 Least-squares cycle 10 Maximum vector length = 511 Memory required = 8571 / 809585 wR2 = 0.3121 before cycle 10 for 5717 data and 595 / 595 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint -0.0515 0.0100 DELU C2 N6 -0.0318 0.0100 DELU C7 N7 -0.0351 0.0100 DELU C8 P2 0.0754 0.0100 DELU C9 C10 -0.0379 0.0100 DELU C9 C11 -0.0985 0.0100 DELU C10 C11 -0.0302 0.0100 DELU C13 P3 0.0340 0.0100 DELU C13 C14 -0.0618 0.0100 DELU C14 C15 -0.0381 0.0100 DELU C15 N9 0.0443 0.0100 DELU C23 C24 -0.0331 0.0100 DELU C27 N15 -0.0313 0.0100 DELU C27 P5 0.0341 0.0100 DELU C27 C28 0.0690 0.0100 DELU C27 C29 -0.0345 0.0100 DELU C29 N15 0.0441 0.0100 DELU C35 C37 0.0365 0.0100 DELU C37 C38 -0.0569 0.0100 DELU C41 N18 -0.0371 0.0100 DELU C42 P6 -0.1644 0.0400 SIMU U11 C9 C10 -0.1251 0.0400 SIMU U22 C9 C10 0.2256 0.0400 SIMU U11 C10 C11 0.1421 0.0400 SIMU U22 C10 C11 -0.2781 0.0400 SIMU U22 C13 C14 0.1318 0.0400 SIMU U22 C14 C15 -0.1328 0.0400 SIMU U11 C27 C28 0.1852 0.0400 SIMU U11 C29 C30 -0.1750 0.0400 SIMU U22 C31 C32 0.1288 0.0400 SIMU U22 C33 C34 -0.1270 0.0400 SIMU U12 C38 N17 0.1736 0.0400 SIMU U22 C42 N18 0.1287 0.0400 SIMU U12 C42 N18 -0.0176 0.0010 ISOR U11 C1 -0.0305 0.0010 ISOR U22 C1 0.0479 0.0010 ISOR U33 C1 0.0188 0.0010 ISOR U12 C1 -0.0122 0.0010 ISOR U11 C2 -0.0325 0.0010 ISOR U22 C2 0.0459 0.0010 ISOR U33 C2 0.0048 0.0010 ISOR U23 C2 0.0093 0.0010 ISOR U13 C2 0.1011 0.0010 ISOR U12 C2 -0.0373 0.0010 ISOR U22 C3 0.0441 0.0010 ISOR U33 C3 0.0366 0.0010 ISOR U13 C3 0.1155 0.0010 ISOR U12 C3 -0.0093 0.0010 ISOR U11 C4 -0.0150 0.0010 ISOR U22 C4 0.0240 0.0010 ISOR U33 C4 0.1000 0.0010 ISOR U12 C4 -0.0230 0.0010 ISOR U11 C5 0.0147 0.0010 ISOR U22 C5 0.0074 0.0010 ISOR U33 C5 -0.0200 0.0010 ISOR U23 C5 -0.0060 0.0010 ISOR U13 C5 -0.0564 0.0010 ISOR U12 C5 0.0037 0.0010 ISOR U11 C6 -0.0523 0.0010 ISOR U22 C6 0.0484 0.0010 ISOR U33 C6 -0.0829 0.0010 ISOR U12 C6 -0.0034 0.0010 ISOR U11 C7 -0.0356 0.0010 ISOR U22 C7 0.0390 0.0010 ISOR U33 C7 -0.0168 0.0010 ISOR U23 C7 -0.0487 0.0010 ISOR U12 C7 -0.0499 0.0010 ISOR U22 C8 0.0515 0.0010 ISOR U33 C8 -0.0374 0.0010 ISOR U12 C8 -0.0509 0.0010 ISOR U11 C9 0.0172 0.0010 ISOR U22 C9 0.0340 0.0010 ISOR U33 C9 0.0089 0.0010 ISOR U12 C9 -0.1035 0.0010 ISOR U11 C10 0.0040 0.0010 ISOR U22 C10 0.1027 0.0010 ISOR U33 C10 -0.0226 0.0010 ISOR U23 C10 0.0198 0.0010 ISOR U13 C10 0.0708 0.0010 ISOR U12 C10 0.0223 0.0010 ISOR U22 C11 -0.0194 0.0010 ISOR U33 C11 0.0066 0.0010 ISOR U13 C11 0.0484 0.0010 ISOR U12 C11 -0.0360 0.0010 ISOR U11 C12 0.0354 0.0010 ISOR U22 C12 0.0232 0.0010 ISOR U12 C12 0.0038 0.0010 ISOR U11 C13 -0.0215 0.0010 ISOR U22 C13 0.0179 0.0010 ISOR U33 C13 0.1135 0.0010 ISOR U11 C14 -0.1673 0.0010 ISOR U22 C14 0.0595 0.0010 ISOR U33 C14 -0.0878 0.0010 ISOR U23 C14 0.0426 0.0010 ISOR U13 C14 -0.0119 0.0010 ISOR U12 C14 0.0658 0.0010 ISOR U11 C15 -0.0634 0.0010 ISOR U22 C15 -0.0198 0.0010 ISOR U23 C15 -0.0662 0.0010 ISOR U12 C15 0.0635 0.0010 ISOR U11 C16 -0.0644 0.0010 ISOR U22 C16 0.0703 0.0010 ISOR U23 C16 -0.0254 0.0010 ISOR U12 C16 0.0068 0.0010 ISOR U23 C17 0.0039 0.0010 ISOR U12 C17 0.0065 0.0010 ISOR U11 C19 -0.0144 0.0010 ISOR U22 C19 0.0078 0.0010 ISOR U33 C19 -0.0047 0.0010 ISOR U22 C20 0.0112 0.0010 ISOR U11 C21 -0.0250 0.0010 ISOR U22 C21 0.0137 0.0010 ISOR U33 C21 -0.0108 0.0010 ISOR U22 C23 0.0117 0.0010 ISOR U33 C23 0.0037 0.0010 ISOR U12 C23 0.0224 0.0010 ISOR U11 C24 -0.0297 0.0010 ISOR U22 C24 0.0079 0.0010 ISOR U33 C24 0.0223 0.0010 ISOR U23 C24 0.0055 0.0010 ISOR U13 C24 -0.0041 0.0010 ISOR U11 C27 0.0051 0.0010 ISOR U33 C27 -0.0032 0.0010 ISOR U23 C27 -0.0377 0.0010 ISOR U12 C27 -0.0706 0.0010 ISOR U11 C28 0.0037 0.0010 ISOR U22 C28 0.0634 0.0010 ISOR U33 C28 0.0081 0.0010 ISOR U23 C28 -0.0213 0.0010 ISOR U13 C28 -0.0607 0.0010 ISOR U12 C28 -0.0839 0.0010 ISOR U11 C29 0.0830 0.0010 ISOR U33 C29 -0.0066 0.0010 ISOR U13 C29 -0.0915 0.0010 ISOR U12 C29 -0.0147 0.0010 ISOR U12 C30 -0.0179 0.0010 ISOR U22 C31 0.0172 0.0010 ISOR U33 C31 0.0050 0.0010 ISOR U12 C31 0.0577 0.0010 ISOR U11 C32 -0.1077 0.0010 ISOR U22 C32 0.0486 0.0010 ISOR U33 C32 0.0764 0.0010 ISOR U23 C32 -0.0047 0.0010 ISOR U13 C32 0.0604 0.0010 ISOR U12 C32 0.0095 0.0010 ISOR U11 C33 -0.0743 0.0010 ISOR U22 C33 0.0645 0.0010 ISOR U33 C33 0.0282 0.0010 ISOR U23 C33 0.0813 0.0010 ISOR U12 C33 0.0169 0.0010 ISOR U11 C34 -0.0177 0.0010 ISOR U22 C34 0.0032 0.0010 ISOR U13 C34 0.0209 0.0010 ISOR U12 C34 -0.0043 0.0010 ISOR U11 C35 0.0515 0.0010 ISOR U23 C35 -0.0385 0.0010 ISOR U13 C35 0.0521 0.0010 ISOR U12 C35 0.0520 0.0010 ISOR U23 C36 -0.0244 0.0010 ISOR U13 C36 0.0442 0.0010 ISOR U12 C36 -0.0344 0.0010 ISOR U22 C37 0.0318 0.0010 ISOR U33 C37 0.0450 0.0010 ISOR U23 C37 -0.0031 0.0010 ISOR U13 C37 0.0406 0.0010 ISOR U12 C37 -0.0040 0.0010 ISOR U11 C38 -0.0039 0.0010 ISOR U22 C38 -0.0051 0.0010 ISOR U33 C38 0.0848 0.0010 ISOR U23 C38 -0.0807 0.0010 ISOR U13 C38 0.1304 0.0010 ISOR U12 C38 -0.0118 0.0010 ISOR U22 C39 -0.0921 0.0010 ISOR U23 C39 -0.0664 0.0010 ISOR U13 C39 -0.0963 0.0010 ISOR U12 C39 -0.0214 0.0010 ISOR U22 C40 0.0082 0.0010 ISOR U33 C40 -0.1336 0.0010 ISOR U23 C40 -0.0943 0.0010 ISOR U13 C40 -0.1652 0.0010 ISOR U12 C40 -0.0098 0.0010 ISOR U11 C41 -0.0260 0.0010 ISOR U22 C41 0.0325 0.0010 ISOR U33 C41 -0.0480 0.0010 ISOR U23 C41 -0.0195 0.0010 ISOR U13 C41 -0.1195 0.0010 ISOR U12 C41 -0.0838 0.0010 ISOR U22 C42 0.0787 0.0010 ISOR U33 C42 -0.0533 0.0010 ISOR U23 C42 -0.0325 0.0010 ISOR U13 C42 -0.1347 0.0010 ISOR U12 C42 -0.0091 0.0010 ISOR U11 N17 0.0059 0.0010 ISOR U33 N17 0.0065 0.0010 ISOR U23 N17 -0.0134 0.0010 ISOR U13 N17 0.0033 0.0010 ISOR U12 N17 -0.0168 0.0010 ISOR U23 N18 -0.0050 0.0010 ISOR U13 N18 -0.0060 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.042 0.038 0.000 GooF = S = 1.181; Restrained GooF = 9.531 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.14418 0.00138 0.057 OSF Mean shift/esd = 0.159 Maximum = -0.916 for U22 C14 Max. shift = 0.004 A for H11 Max. dU = 0.001 for N9 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.3545 -0.0062 -0.1390 43 0.950 0.001 C1 N6 C2 H2 0.3049 -0.1821 -0.2118 43 0.950 0.001 C2 C3 C1 H3 0.2680 -0.3285 -0.1251 43 0.950 0.001 C3 C2 C4 H4 0.2969 -0.2692 0.0022 43 0.950 0.002 C4 C3 N6 H5 0.4182 -0.2741 0.0274 43 0.950 0.002 C5 C6 N7 H6 0.4395 -0.4080 0.1460 43 0.950 0.001 C6 C5 C7 H7 0.4024 -0.2610 0.2443 43 0.950 0.002 C7 C8 C6 H8 0.3501 -0.0866 0.1860 43 0.950 0.000 C8 C7 N7 H9 0.3903 0.1756 -0.1360 43 0.950 0.002 C9 N8 C10 H10 0.3958 0.3991 -0.2116 43 0.950 0.003 C10 C11 C9 H11 0.4217 0.5850 -0.1200 43 0.950 0.004 C11 C10 C12 H12 0.4566 0.4752 -0.0039 43 0.950 0.001 C12 C11 N8 H13 0.4323 0.2510 0.1839 43 0.950 0.001 C13 N9 C14 H14 0.5069 0.1330 0.2324 43 0.950 0.002 C14 C15 C13 H15 0.5475 0.0601 0.1282 43 0.950 0.002 C15 C14 C16 H16 0.5090 0.1630 0.0119 43 0.950 0.001 C16 C15 N9 H17A 0.3472 0.4178 0.1910 23 0.990 0.001 C17 N4 C18 H17B 0.3145 0.3657 0.2489 23 0.990 0.001 C17 N4 C18 H18A 0.2543 0.4023 0.1672 23 0.990 0.000 C18 C19 C17 H18B 0.2825 0.5419 0.1729 23 0.990 0.001 C18 C19 C17 H19A 0.2606 0.4938 0.0518 23 0.990 0.001 C19 N5 C18 H19B 0.3128 0.4920 0.0646 23 0.990 0.001 C19 N5 C18 H20A 0.2977 0.2272 -0.0550 23 0.990 0.001 C20 N5 C21 H20B 0.3082 0.3884 -0.0466 23 0.990 0.001 C20 N5 C21 H21A 0.2209 0.2775 -0.0685 23 0.990 0.000 C21 C22 C20 H21B 0.2317 0.4393 -0.0608 23 0.990 0.000 C21 C22 C20 H22A 0.2551 0.2661 -0.1767 23 0.990 0.000 C22 C21 C23 H22B 0.2711 0.4229 -0.1677 23 0.990 0.000 C22 C21 C23 H23A 0.1822 0.3375 -0.2005 23 0.990 0.002 C23 N13 C22 H23B 0.1955 0.4953 -0.1839 23 0.990 0.002 C23 N13 C22 H24A 0.2431 0.6090 -0.2571 23 0.990 0.001 C24 N13 C25 H24B 0.1934 0.6240 -0.2898 23 0.990 0.001 C24 N13 C25 H25A 0.2372 0.7050 -0.3758 23 0.990 0.001 C25 C26 C24 H25B 0.2667 0.5680 -0.3706 23 0.990 0.001 C25 C26 C24 H26A 0.1785 0.5875 -0.4330 23 0.990 0.001 C26 N14 C25 H26B 0.2205 0.5501 -0.4755 23 0.990 0.001 C26 N14 C25 H27 0.0747 0.3166 -0.1848 43 0.950 0.000 C27 N15 C28 H28 0.0233 0.5024 -0.1272 43 0.950 0.001 C28 C29 C27 H29 0.0225 0.7103 -0.2146 43 0.950 0.001 C29 C28 C30 H30 0.0347 0.6038 -0.3412 43 0.950 0.001 C30 C29 N15 H31 0.1056 0.4462 -0.4932 43 0.950 0.002 C31 C32 N16 H32 0.0648 0.2866 -0.5883 43 0.950 0.002 C32 C33 C31 H33 -0.0110 0.2336 -0.5413 43 0.950 0.001 C33 C34 C32 H34 -0.0025 0.2617 -0.4044 43 0.950 0.001 C34 C33 N16 H35 0.1712 0.0966 -0.4642 43 0.950 0.003 C35 N17 C36 H36 0.1604 -0.1241 -0.5417 43 0.950 0.002 C36 C35 C37 H37 0.0866 -0.2298 -0.4970 43 0.950 0.002 C37 C38 C36 H38 0.0829 -0.1532 -0.3679 43 0.950 0.001 C38 C37 N17 H39 0.2011 -0.0873 -0.2570 43 0.950 0.002 C39 N18 C40 H40 0.1841 -0.2210 -0.1423 43 0.950 0.002 C40 C41 C39 H41 0.1260 -0.0868 -0.0854 43 0.950 0.001 C41 C40 C42 H42 0.0928 0.0920 -0.1765 43 0.950 0.003 C42 C41 N18 H4N 0.3200 0.1562 0.1970 43 0.880 0.002 N4 C17 P1 H14N 0.2049 0.3276 -0.4496 43 0.880 0.001 N14 C26 P4 03src0086 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.33956 -0.08284 -0.12032 1.00000 0.11677 0.12942 0.05786 0.00089 0.00780 -0.01651 0.10131 0.10306 0.00183 0.00703 0.00305 0.00000 0.00525 0.00540 0.00547 0.00421 0.00417 0.00421 0.00354 H1 0.35454 -0.00615 -0.13898 1.00000 0.12157 0.00000 0.00000 C2 0.30984 -0.17787 -0.16033 1.00000 0.16570 0.18590 0.11437 -0.00372 0.00520 -0.09859 0.15565 0.14769 0.00240 0.01078 0.00435 0.00000 0.00528 0.00542 0.00551 0.00422 0.00418 0.00423 0.00356 H2 0.30493 -0.18210 -0.21179 1.00000 0.18678 0.00000 0.00000 C3 0.28986 -0.26099 -0.11208 1.00000 0.17429 0.20745 0.13304 -0.00051 -0.02031 -0.11303 0.17335 0.15450 0.00265 0.01128 0.00449 0.00000 0.00527 0.00541 0.00555 0.00423 0.00419 0.00421 0.00357 H3 0.26804 -0.32850 -0.12505 1.00000 0.20802 0.00000 0.00000 C4 0.30661 -0.23084 -0.04109 1.00000 0.14483 0.15022 0.11815 -0.00088 0.01226 -0.09747 0.13764 0.13528 0.00220 0.00973 0.00412 0.00000 0.00526 0.00540 0.00551 0.00422 0.00418 0.00420 0.00355 H4 0.29691 -0.26924 0.00224 1.00000 0.16517 0.00000 0.00000 C5 0.40690 -0.25795 0.07310 1.00000 0.14010 0.10904 0.11544 0.01749 0.01444 0.05396 0.12130 0.14200 0.00221 0.00973 0.00414 0.00000 0.00526 0.00539 0.00551 0.00422 0.00418 0.00421 0.00355 H5 0.41825 -0.27405 0.02739 1.00000 0.14556 0.00000 0.00000 C6 0.42084 -0.32980 0.13884 1.00000 0.15046 0.20178 0.10803 0.00074 0.01121 0.08049 0.15338 0.15184 0.00238 0.01110 0.00397 0.00000 0.00527 0.00540 0.00556 0.00422 0.00419 0.00421 0.00357 H6 0.43951 -0.40803 0.14604 1.00000 0.18405 0.00000 0.00000 C7 0.39771 -0.24706 0.19333 1.00000 0.12823 0.15819 0.09052 0.01436 0.00868 0.04627 0.12565 0.13928 0.00213 0.00985 0.00397 0.00000 0.00527 0.00541 0.00550 0.00422 0.00418 0.00423 0.00356 H7 0.40236 -0.26103 0.24434 1.00000 0.15078 0.00000 0.00000 C8 0.36863 -0.14724 0.16194 1.00000 0.11852 0.16364 0.06911 0.00129 0.00927 0.03504 0.11700 0.13052 0.00206 0.00977 0.00334 0.00000 0.00526 0.00540 0.00547 0.00422 0.00417 0.00421 0.00354 H8 0.35009 -0.08658 0.18601 1.00000 0.14040 0.00000 0.00000 C9 0.40370 0.25981 -0.11953 1.00000 0.12783 0.06638 0.04965 -0.00066 0.00579 -0.00677 0.08136 0.10149 0.00180 0.00683 0.00298 0.00000 0.00527 0.00535 0.00547 0.00421 0.00417 0.00423 0.00353 H9 0.39030 0.17557 -0.13601 1.00000 0.09763 0.00000 0.00000 C10 0.40468 0.38637 -0.16152 1.00000 0.29246 0.18936 0.09289 0.02011 -0.00205 -0.06847 0.19251 0.17525 0.00331 0.01189 0.00472 0.00000 0.00530 0.00540 0.00553 0.00421 0.00420 0.00425 0.00357 H10 0.39583 0.39912 -0.21161 1.00000 0.23101 0.00000 0.00000 C11 0.42211 0.48845 -0.11017 1.00000 0.07181 0.05136 0.08619 0.00059 0.00049 -0.04560 0.07010 0.09919 0.00148 0.00746 0.00297 0.00000 0.00522 0.00533 0.00551 0.00420 0.00416 0.00420 0.00352 H11 0.42175 0.58500 -0.12002 1.00000 0.08412 0.00000 0.00000 C12 0.44004 0.43043 -0.04287 1.00000 0.13270 0.06782 0.09930 -0.00005 0.00775 -0.02079 0.10002 0.13117 0.00214 0.00905 0.00376 0.00000 0.00528 0.00536 0.00552 0.00421 0.00418 0.00422 0.00355 H12 0.45664 0.47522 -0.00392 1.00000 0.12003 0.00000 0.00000 C13 0.45481 0.21817 0.15562 1.00000 0.08852 0.10916 0.07652 0.00025 0.00593 0.00008 0.09144 0.11886 0.00184 0.00892 0.00322 0.00000 0.00520 0.00542 0.00547 0.00424 0.00414 0.00422 0.00353 H13 0.43234 0.25097 0.18391 1.00000 0.10973 0.00000 0.00000 C14 0.49762 0.14874 0.18275 1.00000 0.11201 0.38606 0.16612 0.08528 -0.02205 0.00963 0.22318 0.18021 0.00250 0.01369 0.00489 0.00000 0.00526 0.00543 0.00552 0.00425 0.00418 0.00424 0.00357 H14 0.50691 0.13303 0.23244 1.00000 0.26782 0.00000 0.00000 C15 0.52100 0.11188 0.12504 1.00000 0.13337 0.25598 0.19792 0.01737 0.01471 0.06383 0.19568 0.17964 0.00272 0.01271 0.00517 0.00000 0.00524 0.00543 0.00557 0.00424 0.00418 0.00423 0.00357 H15 0.54749 0.06008 0.12822 1.00000 0.23482 0.00000 0.00000 C16 0.49877 0.16462 0.05914 1.00000 0.08013 0.20148 0.14005 -0.06782 0.01046 0.02298 0.14047 0.14019 0.00194 0.01060 0.00411 0.00000 0.00519 0.00542 0.00550 0.00424 0.00416 0.00423 0.00354 H16 0.50901 0.16304 0.01187 1.00000 0.16856 0.00000 0.00000 C17 0.31928 0.36872 0.19649 1.00000 0.06882 0.06859 0.06767 -0.00520 0.00593 -0.00297 0.06833 0.10463 0.00158 0.00763 0.00301 0.00000 0.00522 0.00538 0.00549 0.00420 0.00415 0.00422 0.00353 H17A 0.34725 0.41776 0.19098 1.00000 0.08200 0.00000 0.00000 H17B 0.31446 0.36568 0.24889 1.00000 0.08200 0.00000 0.00000 C18 0.28249 0.44462 0.15609 1.00000 0.06364 0.06426 0.06324 -0.00130 0.00585 0.00045 0.06367 0.10102 0.00151 0.00760 0.00264 0.00000 0.00521 0.00538 0.00546 0.00422 0.00415 0.00420 0.00352 H18A 0.25431 0.40229 0.16720 1.00000 0.07641 0.00000 0.00000 H18B 0.28254 0.54194 0.17292 1.00000 0.07641 0.00000 0.00000 C19 0.28579 0.44212 0.07537 1.00000 0.06253 0.07799 0.06191 -0.00053 0.00541 -0.00001 0.06745 0.10187 0.00159 0.00759 0.00272 0.00000 0.00522 0.00536 0.00543 0.00420 0.00415 0.00421 0.00351 H19A 0.26055 0.49379 0.05182 1.00000 0.08095 0.00000 0.00000 H19B 0.31279 0.49203 0.06459 1.00000 0.08095 0.00000 0.00000 C20 0.28684 0.31552 -0.03595 1.00000 0.05514 0.06033 0.05578 0.00103 0.00459 0.00030 0.05707 0.09469 0.00139 0.00722 0.00251 0.00000 0.00518 0.00540 0.00540 0.00421 0.00412 0.00421 0.00350 H20A 0.29767 0.22716 -0.05497 1.00000 0.06849 0.00000 0.00000 H20B 0.30816 0.38838 -0.04665 1.00000 0.06849 0.00000 0.00000 C21 0.24263 0.34987 -0.07822 1.00000 0.06239 0.09198 0.05997 -0.00041 0.00558 0.00022 0.07141 0.10132 0.00148 0.00786 0.00259 0.00000 0.00520 0.00542 0.00544 0.00423 0.00413 0.00423 0.00352 H21A 0.22093 0.27750 -0.06853 1.00000 0.08569 0.00000 0.00000 H21B 0.23165 0.43933 -0.06080 1.00000 0.08569 0.00000 0.00000 C22 0.24688 0.35862 -0.15910 1.00000 0.06187 0.06218 0.06154 -0.00126 0.00420 -0.00037 0.06190 0.09809 0.00146 0.00745 0.00260 0.00000 0.00520 0.00541 0.00543 0.00423 0.00413 0.00422 0.00352 H22A 0.25506 0.26611 -0.17673 1.00000 0.07429 0.00000 0.00000 H22B 0.27114 0.42292 -0.16768 1.00000 0.07429 0.00000 0.00000 C23 0.20568 0.40702 -0.20403 1.00000 0.06398 0.07100 0.05514 -0.00061 0.00434 -0.00284 0.06340 0.09960 0.00150 0.00762 0.00256 0.00000 0.00520 0.00540 0.00540 0.00421 0.00413 0.00422 0.00350 H23A 0.18215 0.33753 -0.20052 1.00000 0.07608 0.00000 0.00000 H23B 0.19554 0.49528 -0.18385 1.00000 0.07608 0.00000 0.00000 C24 0.22102 0.57281 -0.29461 1.00000 0.05487 0.10030 0.06884 -0.01978 0.00181 -0.00039 0.07484 0.10277 0.00154 0.00777 0.00280 0.00000 0.00521 0.00535 0.00545 0.00421 0.00415 0.00421 0.00351 H24A 0.24306 0.60895 -0.25712 1.00000 0.08981 0.00000 0.00000 H24B 0.19336 0.62398 -0.28979 1.00000 0.08981 0.00000 0.00000 C25 0.23652 0.60352 -0.36844 1.00000 0.06372 0.06428 0.06416 0.00066 0.00504 -0.00042 0.06406 0.09965 0.00149 0.00766 0.00263 0.00000 0.00521 0.00538 0.00548 0.00420 0.00414 0.00421 0.00352 H25A 0.23721 0.70500 -0.37576 1.00000 0.07687 0.00000 0.00000 H25B 0.26675 0.56795 -0.37056 1.00000 0.07687 0.00000 0.00000 C26 0.20693 0.53807 -0.42896 1.00000 0.06009 0.06324 0.06138 0.00067 0.00433 0.00090 0.06160 0.09911 0.00155 0.00729 0.00279 0.00000 0.00521 0.00536 0.00547 0.00421 0.00414 0.00421 0.00351 H26A 0.17849 0.58755 -0.43303 1.00000 0.07392 0.00000 0.00000 H26B 0.22048 0.55008 -0.47552 1.00000 0.07392 0.00000 0.00000 C27 0.05848 0.38964 -0.20872 1.00000 0.07753 0.07579 0.07117 0.00244 0.00674 0.03510 0.07479 0.10103 0.00156 0.00736 0.00259 0.00000 0.00523 0.00536 0.00545 0.00421 0.00416 0.00421 0.00351 H27 0.07466 0.31660 -0.18480 1.00000 0.08975 0.00000 0.00000 C28 0.03395 0.50441 -0.17416 1.00000 0.20785 0.13813 0.08057 -0.00629 0.03030 0.05834 0.14118 0.15190 0.00259 0.01060 0.00401 0.00000 0.00529 0.00540 0.00550 0.00421 0.00419 0.00424 0.00356 H28 0.02334 0.50245 -0.12717 1.00000 0.16941 0.00000 0.00000 C29 0.02949 0.61673 -0.22474 1.00000 0.25074 0.17001 0.09073 0.00111 0.01874 0.08919 0.17022 0.16676 0.00282 0.01191 0.00417 0.00000 0.00530 0.00537 0.00555 0.00421 0.00421 0.00424 0.00357 H29 0.02254 0.71025 -0.21464 1.00000 0.20426 0.00000 0.00000 C30 0.03794 0.55713 -0.29574 1.00000 0.06890 0.06831 0.06781 0.00060 0.00536 0.01230 0.06834 0.10595 0.00152 0.00786 0.00305 0.00000 0.00522 0.00535 0.00546 0.00420 0.00416 0.00420 0.00351 H30 0.03466 0.60380 -0.34118 1.00000 0.08201 0.00000 0.00000 C31 0.08035 0.39163 -0.48699 1.00000 0.06939 0.08423 0.05580 0.00068 0.00689 -0.00379 0.06971 0.10541 0.00160 0.00802 0.00273 0.00000 0.00518 0.00540 0.00544 0.00422 0.00413 0.00420 0.00351 H31 0.10562 0.44619 -0.49319 1.00000 0.08365 0.00000 0.00000 C32 0.05562 0.30992 -0.54187 1.00000 0.09919 0.25792 0.10832 -0.07399 0.01624 -0.05799 0.15472 0.12191 0.00199 0.00965 0.00326 0.00000 0.00524 0.00543 0.00551 0.00423 0.00416 0.00424 0.00355 H32 0.06476 0.28660 -0.58834 1.00000 0.18566 0.00000 0.00000 C33 0.01396 0.26918 -0.51346 1.00000 0.14781 0.22509 0.09322 -0.02581 0.01177 -0.07899 0.15526 0.14827 0.00238 0.01130 0.00391 0.00000 0.00524 0.00542 0.00553 0.00424 0.00418 0.00423 0.00356 H33 -0.01102 0.23355 -0.54127 1.00000 0.18631 0.00000 0.00000 C34 0.01753 0.29219 -0.43780 1.00000 0.06923 0.09734 0.08226 -0.00024 0.00405 -0.01857 0.08305 0.11189 0.00166 0.00844 0.00319 0.00000 0.00518 0.00541 0.00548 0.00424 0.00413 0.00421 0.00352 H34 -0.00249 0.26171 -0.40438 1.00000 0.09966 0.00000 0.00000 C35 0.15466 0.01708 -0.45342 1.00000 0.11399 0.11243 0.11104 -0.04903 0.04512 -0.04954 0.11055 0.12249 0.00189 0.00920 0.00338 0.00000 0.00524 0.00539 0.00550 0.00421 0.00416 0.00421 0.00354 H35 0.17120 0.09662 -0.46424 1.00000 0.13265 0.00000 0.00000 C36 0.14533 -0.09713 -0.50095 1.00000 0.12768 0.12658 0.12785 -0.04963 0.03213 -0.04171 0.12619 0.13768 0.00216 0.01002 0.00409 0.00000 0.00525 0.00541 0.00552 0.00422 0.00417 0.00423 0.00356 H36 0.16040 -0.12412 -0.54174 1.00000 0.15143 0.00000 0.00000 C37 0.10580 -0.16586 -0.47154 1.00000 0.12896 0.16115 0.10220 -0.04257 0.01284 -0.03836 0.13058 0.14015 0.00223 0.01052 0.00379 0.00000 0.00525 0.00540 0.00554 0.00422 0.00419 0.00421 0.00356 H37 0.08662 -0.22978 -0.49704 1.00000 0.15669 0.00000 0.00000 C38 0.10248 -0.11947 -0.40115 1.00000 0.17874 0.17870 0.17939 -0.08236 0.09213 -0.12784 0.17476 0.14610 0.00231 0.01054 0.00442 0.00000 0.00525 0.00539 0.00553 0.00422 0.00417 0.00421 0.00355 H38 0.08287 -0.15321 -0.36786 1.00000 0.20971 0.00000 0.00000 C39 0.17614 -0.07721 -0.22997 1.00000 0.17702 0.18581 0.17709 0.08964 0.07797 0.09398 0.17655 0.16534 0.00256 0.01129 0.00452 0.00000 0.00525 0.00541 0.00553 0.00422 0.00417 0.00422 0.00356 H39 0.20111 -0.08730 -0.25700 1.00000 0.21185 0.00000 0.00000 C40 0.16878 -0.14300 -0.16282 1.00000 0.21878 0.23530 0.21209 0.13118 0.10919 0.16274 0.21711 0.17617 0.00257 0.01200 0.00486 0.00000 0.00527 0.00541 0.00556 0.00422 0.00419 0.00421 0.00357 H40 0.18411 -0.22102 -0.14231 1.00000 0.26053 0.00000 0.00000 C41 0.13499 -0.07175 -0.13287 1.00000 0.18186 0.19793 0.14629 0.04569 0.03103 0.11703 0.17440 0.16343 0.00253 0.01104 0.00468 0.00000 0.00527 0.00542 0.00553 0.00423 0.00417 0.00423 0.00357 H41 0.12604 -0.08675 -0.08536 1.00000 0.20928 0.00000 0.00000 C42 0.11550 0.02760 -0.18369 1.00000 0.16904 0.24887 0.09324 0.05091 0.04372 0.13227 0.16860 0.15201 0.00233 0.01095 0.00380 0.00000 0.00525 0.00540 0.00551 0.00423 0.00416 0.00421 0.00355 H42 0.09278 0.09201 -0.17652 1.00000 0.20232 0.00000 0.00000 N1 0.32185 0.05280 0.05594 1.00000 0.04979 0.07148 0.06374 -0.01206 0.00230 -0.01916 0.06179 0.08011 0.00113 0.00621 0.00223 0.00000 0.01828 0.02356 0.02477 0.02146 0.01680 0.01725 0.01198 N2 0.40110 0.04715 0.00042 1.00000 0.04593 0.05249 0.08521 0.00059 -0.00157 -0.00635 0.06158 0.08209 0.00115 0.00617 0.00238 0.00000 0.01798 0.02426 0.02945 0.02058 0.01695 0.01768 0.01293 N3 0.37378 0.28460 0.06617 1.00000 0.03537 0.07231 0.07498 -0.02607 0.00779 -0.01103 0.06071 0.07843 0.00106 0.00610 0.00225 0.00000 0.01449 0.03335 0.02458 0.02589 0.01463 0.01786 0.01365 N4 0.32186 0.22854 0.16839 1.00000 0.07387 0.05824 0.03919 0.00951 -0.00312 0.00059 0.05751 0.07912 0.00116 0.00612 0.00209 0.00000 0.02325 0.02978 0.01898 0.02190 0.01639 0.02371 0.01313 H4N 0.31995 0.15620 0.19696 1.00000 0.06901 0.00000 0.00000 N5 0.28669 0.30337 0.04212 1.00000 0.04160 0.10060 0.02735 -0.00795 0.00266 0.00109 0.05652 0.07622 0.00104 0.00617 0.00188 0.00000 0.01652 0.02901 0.01669 0.02093 0.01380 0.02078 0.01174 N6 0.34137 -0.13060 -0.04563 1.00000 0.08165 0.08682 0.04556 0.00066 0.00802 -0.02252 0.07119 0.08566 0.00128 0.00665 0.00222 0.00000 0.02261 0.03786 0.01856 0.02078 0.01680 0.02088 0.01468 N7 0.37320 -0.15751 0.08565 1.00000 0.09686 0.12080 0.04879 0.01879 0.01266 0.02018 0.08845 0.09710 0.00143 0.00746 0.00240 0.00000 0.02590 0.03290 0.01949 0.02235 0.01877 0.02140 0.01424 N8 0.42625 0.28179 -0.04883 1.00000 0.09635 0.06855 0.06378 -0.00723 0.01925 -0.03231 0.07554 0.09062 0.00138 0.00687 0.00246 0.00000 0.02585 0.02638 0.01966 0.02183 0.01719 0.02613 0.01307 N9 0.45566 0.22325 0.08050 1.00000 0.04769 0.11664 0.07416 -0.02690 0.00422 -0.00398 0.07953 0.08728 0.00118 0.00687 0.00241 0.00000 0.01678 0.04932 0.02101 0.02743 0.01579 0.02127 0.01768 N10 0.13140 0.42947 -0.34227 1.00000 0.03454 0.07588 0.05136 0.00599 -0.00493 0.00555 0.05438 0.07555 0.00104 0.00584 0.00205 0.00000 0.01403 0.03165 0.02359 0.02828 0.01349 0.01691 0.01312 N11 0.09051 0.18397 -0.31768 1.00000 0.05491 0.07422 0.05155 0.01713 0.01191 0.01487 0.05981 0.08098 0.00112 0.00618 0.00213 0.00000 0.01754 0.02417 0.02443 0.02086 0.01648 0.01738 0.01192 N12 0.17933 0.19375 -0.32434 1.00000 0.05325 0.05368 0.05339 0.00039 0.00420 0.00063 0.05345 0.07878 0.00114 0.00602 0.00214 0.00000 0.00507 0.00526 0.00542 0.00417 0.00409 0.00413 0.00343 N13 0.21348 0.42675 -0.27945 1.00000 0.03539 0.09645 0.04595 0.00468 -0.00348 -0.01072 0.05962 0.07870 0.00107 0.00626 0.00207 0.00000 0.01696 0.02799 0.01765 0.02165 0.01419 0.02128 0.01173 N14 0.19890 0.39156 -0.41789 1.00000 0.06417 0.05456 0.03945 -0.00514 0.01461 0.00152 0.05216 0.07664 0.00111 0.00587 0.00201 0.00000 0.01991 0.02816 0.01940 0.02198 0.01506 0.02248 0.01226 H14N 0.20489 0.32755 -0.44956 1.00000 0.06259 0.00000 0.00000 N15 0.05220 0.41416 -0.28432 1.00000 0.05306 0.09216 0.03942 0.01681 0.01117 0.02016 0.06114 0.08089 0.00111 0.00635 0.00200 0.00000 0.01814 0.02739 0.01747 0.02152 0.01462 0.02137 0.01166 N16 0.05834 0.37282 -0.41983 1.00000 0.03779 0.08996 0.04402 0.01261 0.00183 -0.00044 0.05734 0.07726 0.00104 0.00606 0.00202 0.00000 0.01660 0.04278 0.01658 0.02171 0.01315 0.02040 0.01525 N17 0.13528 -0.00715 -0.38737 1.00000 0.08141 0.07439 0.07135 -0.00505 0.01703 -0.00268 0.07513 0.09084 0.00135 0.00685 0.00243 0.00000 0.00518 0.00534 0.00536 0.00417 0.00412 0.00417 0.00347 N18 0.13857 0.00668 -0.24844 1.00000 0.07989 0.07880 0.07806 0.01439 0.01028 0.00461 0.07871 0.09525 0.00137 0.00722 0.00253 0.00000 0.00518 0.00536 0.00537 0.00417 0.00412 0.00418 0.00347 P1 0.32857 0.20969 0.07985 1.00000 0.04190 0.07101 0.04186 -0.00016 -0.00321 -0.00329 0.05194 0.02833 0.00038 0.00229 0.00072 0.00000 0.00610 0.01545 0.00773 0.00934 0.00514 0.00766 0.00569 P2 0.36009 -0.03382 0.02481 1.00000 0.06292 0.08176 0.04040 0.00217 -0.00144 -0.00213 0.06199 0.03101 0.00044 0.00249 0.00077 0.00000 0.00771 0.01747 0.00803 0.00964 0.00600 0.00859 0.00642 P3 0.41156 0.20517 0.02457 1.00000 0.04732 0.07315 0.04728 -0.00885 0.00316 -0.00839 0.05595 0.02920 0.00040 0.00236 0.00075 0.00000 0.00640 0.01664 0.00820 0.00984 0.00540 0.00798 0.00610 P4 0.17742 0.35567 -0.34024 1.00000 0.03537 0.06766 0.03734 -0.00437 -0.00338 0.00524 0.04713 0.02660 0.00036 0.00212 0.00069 0.00000 0.00554 0.01486 0.00722 0.00889 0.00468 0.00721 0.00543 P5 0.08620 0.34699 -0.34097 1.00000 0.03865 0.08336 0.03328 0.00018 0.00174 0.00345 0.05182 0.02743 0.00036 0.00221 0.00069 0.00000 0.00583 0.01643 0.00695 0.00938 0.00472 0.00758 0.00587 P6 0.13537 0.10598 -0.32063 1.00000 0.05766 0.07612 0.04636 -0.00035 0.01322 0.00250 0.05956 0.02997 0.00041 0.00236 0.00077 0.00000 0.00697 0.01703 0.00835 0.00947 0.00568 0.00834 0.00623 Final Structure Factor Calculation for 03src0086 in P2(1)/c Total number of l.s. parameters = 595 Maximum vector length = 511 Memory required = 7976 / 22995 wR2 = 0.3149 before cycle 11 for 5717 data and 0 / 595 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint -0.0547 0.0100 DELU C2 N6 -0.0346 0.0100 DELU C7 N7 -0.0375 0.0100 DELU C8 P2 0.0758 0.0100 DELU C9 C10 -0.0354 0.0100 DELU C9 C11 -0.0956 0.0100 DELU C10 C11 -0.0310 0.0100 DELU C10 N8 -0.0328 0.0100 DELU C13 P3 0.0376 0.0100 DELU C13 C14 -0.0604 0.0100 DELU C14 C15 -0.0393 0.0100 DELU C15 N9 -0.0316 0.0100 DELU C16 P3 0.0399 0.0100 DELU C23 C24 -0.0340 0.0100 DELU C27 N15 -0.0324 0.0100 DELU C27 P5 0.0369 0.0100 DELU C27 C28 0.0682 0.0100 DELU C27 C29 -0.0340 0.0100 DELU C29 N15 -0.0301 0.0100 DELU C34 P5 0.0421 0.0100 DELU C35 C37 0.0340 0.0100 DELU C37 C38 -0.0604 0.0100 DELU C41 N18 -0.0418 0.0100 DELU C42 P6 -0.1646 0.0400 SIMU U11 C9 C10 -0.1230 0.0400 SIMU U22 C9 C10 0.2207 0.0400 SIMU U11 C10 C11 0.1380 0.0400 SIMU U22 C10 C11 -0.2769 0.0400 SIMU U22 C13 C14 0.1301 0.0400 SIMU U22 C14 C15 -0.1303 0.0400 SIMU U11 C27 C28 0.1818 0.0400 SIMU U11 C29 C30 -0.1737 0.0400 SIMU U22 C31 C32 0.1278 0.0400 SIMU U22 C33 C34 -0.1252 0.0400 SIMU U12 C38 N17 0.1701 0.0400 SIMU U22 C42 N18 0.1277 0.0400 SIMU U12 C42 N18 -0.0155 0.0010 ISOR U11 C1 -0.0281 0.0010 ISOR U22 C1 0.0434 0.0010 ISOR U33 C1 0.0165 0.0010 ISOR U12 C1 -0.0100 0.0010 ISOR U11 C2 -0.0303 0.0010 ISOR U22 C2 0.0413 0.0010 ISOR U33 C2 0.0037 0.0010 ISOR U23 C2 0.0073 0.0010 ISOR U13 C2 0.0986 0.0010 ISOR U12 C2 -0.0341 0.0010 ISOR U22 C3 0.0403 0.0010 ISOR U33 C3 0.0342 0.0010 ISOR U13 C3 0.1130 0.0010 ISOR U12 C3 -0.0072 0.0010 ISOR U11 C4 -0.0126 0.0010 ISOR U22 C4 0.0195 0.0010 ISOR U33 C4 0.0975 0.0010 ISOR U12 C4 -0.0188 0.0010 ISOR U11 C5 0.0123 0.0010 ISOR U22 C5 0.0059 0.0010 ISOR U33 C5 -0.0175 0.0010 ISOR U23 C5 -0.0047 0.0010 ISOR U13 C5 -0.0540 0.0010 ISOR U12 C5 -0.0484 0.0010 ISOR U22 C6 0.0453 0.0010 ISOR U33 C6 -0.0805 0.0010 ISOR U12 C6 -0.0325 0.0010 ISOR U22 C7 0.0351 0.0010 ISOR U33 C7 -0.0144 0.0010 ISOR U23 C7 -0.0463 0.0010 ISOR U12 C7 -0.0466 0.0010 ISOR U22 C8 0.0479 0.0010 ISOR U33 C8 -0.0350 0.0010 ISOR U12 C8 -0.0465 0.0010 ISOR U11 C9 0.0150 0.0010 ISOR U22 C9 0.0317 0.0010 ISOR U33 C9 0.0068 0.0010 ISOR U12 C9 -0.1000 0.0010 ISOR U11 C10 0.0032 0.0010 ISOR U22 C10 0.0996 0.0010 ISOR U33 C10 -0.0201 0.0010 ISOR U23 C10 0.0175 0.0010 ISOR U13 C10 0.0685 0.0010 ISOR U12 C10 0.0187 0.0010 ISOR U22 C11 -0.0161 0.0010 ISOR U33 C11 0.0051 0.0010 ISOR U13 C11 0.0456 0.0010 ISOR U12 C11 -0.0327 0.0010 ISOR U11 C12 0.0322 0.0010 ISOR U22 C12 0.0208 0.0010 ISOR U12 C12 -0.0177 0.0010 ISOR U22 C13 0.0149 0.0010 ISOR U33 C13 0.1112 0.0010 ISOR U11 C14 -0.1629 0.0010 ISOR U22 C14 0.0571 0.0010 ISOR U33 C14 -0.0853 0.0010 ISOR U23 C14 0.0399 0.0010 ISOR U13 C14 -0.0096 0.0010 ISOR U12 C14 0.0623 0.0010 ISOR U11 C15 -0.0603 0.0010 ISOR U22 C15 -0.0174 0.0010 ISOR U23 C15 -0.0638 0.0010 ISOR U12 C15 0.0603 0.0010 ISOR U11 C16 -0.0610 0.0010 ISOR U22 C16 0.0678 0.0010 ISOR U23 C16 -0.0230 0.0010 ISOR U12 C16 0.0052 0.0010 ISOR U23 C17 0.0049 0.0010 ISOR U11 C19 -0.0105 0.0010 ISOR U22 C19 0.0055 0.0010 ISOR U33 C19 -0.0033 0.0010 ISOR U22 C20 0.0090 0.0010 ISOR U11 C21 -0.0206 0.0010 ISOR U22 C21 0.0114 0.0010 ISOR U33 C21 -0.0076 0.0010 ISOR U22 C23 0.0083 0.0010 ISOR U33 C23 0.0200 0.0010 ISOR U11 C24 -0.0255 0.0010 ISOR U22 C24 0.0060 0.0010 ISOR U33 C24 0.0198 0.0010 ISOR U23 C24 0.0042 0.0010 ISOR U13 C24 0.0036 0.0010 ISOR U33 C27 -0.0351 0.0010 ISOR U12 C27 -0.0667 0.0010 ISOR U11 C28 0.0030 0.0010 ISOR U22 C28 0.0606 0.0010 ISOR U33 C28 0.0063 0.0010 ISOR U23 C28 -0.0190 0.0010 ISOR U13 C28 -0.0583 0.0010 ISOR U12 C28 -0.0805 0.0010 ISOR U11 C29 0.0795 0.0010 ISOR U33 C29 -0.0051 0.0010 ISOR U13 C29 -0.0892 0.0010 ISOR U12 C29 -0.0123 0.0010 ISOR U12 C30 -0.0145 0.0010 ISOR U22 C31 0.0139 0.0010 ISOR U33 C31 0.0038 0.0010 ISOR U12 C31 0.0555 0.0010 ISOR U11 C32 -0.1032 0.0010 ISOR U22 C32 0.0464 0.0010 ISOR U33 C32 0.0740 0.0010 ISOR U23 C32 -0.0038 0.0010 ISOR U13 C32 0.0580 0.0010 ISOR U12 C32 0.0074 0.0010 ISOR U11 C33 -0.0698 0.0010 ISOR U22 C33 0.0620 0.0010 ISOR U33 C33 0.0258 0.0010 ISOR U23 C33 0.0790 0.0010 ISOR U12 C33 0.0138 0.0010 ISOR U11 C34 -0.0143 0.0010 ISOR U22 C34 0.0186 0.0010 ISOR U12 C34 -0.0034 0.0010 ISOR U11 C35 0.0490 0.0010 ISOR U23 C35 -0.0363 0.0010 ISOR U13 C35 0.0495 0.0010 ISOR U12 C35 0.0496 0.0010 ISOR U23 C36 -0.0220 0.0010 ISOR U13 C36 0.0417 0.0010 ISOR U12 C36 -0.0306 0.0010 ISOR U22 C37 0.0284 0.0010 ISOR U33 C37 0.0426 0.0010 ISOR U23 C37 0.0384 0.0010 ISOR U12 C37 -0.0040 0.0010 ISOR U11 C38 -0.0039 0.0010 ISOR U22 C38 -0.0046 0.0010 ISOR U33 C38 0.0824 0.0010 ISOR U23 C38 -0.0781 0.0010 ISOR U13 C38 0.1278 0.0010 ISOR U12 C38 -0.0093 0.0010 ISOR U22 C39 -0.0896 0.0010 ISOR U23 C39 -0.0638 0.0010 ISOR U13 C39 -0.0940 0.0010 ISOR U12 C39 -0.0182 0.0010 ISOR U22 C40 0.0050 0.0010 ISOR U33 C40 -0.1312 0.0010 ISOR U23 C40 -0.0918 0.0010 ISOR U13 C40 -0.1627 0.0010 ISOR U12 C40 -0.0075 0.0010 ISOR U11 C41 -0.0235 0.0010 ISOR U22 C41 0.0281 0.0010 ISOR U33 C41 -0.0457 0.0010 ISOR U23 C41 -0.0170 0.0010 ISOR U13 C41 -0.1170 0.0010 ISOR U12 C41 -0.0803 0.0010 ISOR U22 C42 0.0754 0.0010 ISOR U33 C42 -0.0509 0.0010 ISOR U23 C42 -0.0302 0.0010 ISOR U13 C42 -0.1323 0.0010 ISOR U12 C42 -0.0063 0.0010 ISOR U11 N17 0.0038 0.0010 ISOR U33 N17 0.0051 0.0010 ISOR U23 N17 -0.0110 0.0010 ISOR U13 N17 -0.0144 0.0010 ISOR U23 N18 -0.0040 0.0010 ISOR U13 N18 -0.0046 0.0010 ISOR U12 N18 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 2. 0. 0. 0. 0. 0. 0. 193. 462. 666. 0. rms sigma 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.040 0.077 0.000 rms deviation 0.026 0.000 0.000 0.000 0.000 0.000 0.000 0.020 0.042 0.036 0.000 GooF = S = 1.192; Restrained GooF = 9.244 for 1323 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0439 * P )^2 + 22.22 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.1405 for 2341 Fo > 4sig(Fo) and 0.2750 for all 5717 data wR2 = 0.3149, GooF = S = 1.192, Restrained GooF = 9.244 for all data Occupancy sum of asymmetric unit = 66.00 for non-hydrogen and 54.00 for hydrogen atoms Principal mean square atomic displacements U 0.1409 0.1054 0.0576 C1 0.2754 0.1152 0.0764 C2 0.3101 0.1398 0.0702 C3 0.2452 0.1181 0.0496 C4 0.1824 0.1147 0.0668 C5 0.2608 0.1082 0.0912 C6 0.1924 0.1002 0.0844 C7 0.1828 0.0994 0.0688 C8 0.1288 0.0657 0.0496 C9 0.3316 0.1572 0.0887 C10 0.1103 0.0851 0.0149 C11 0.1391 0.0993 0.0617 C12 0.1092 0.0886 0.0765 C13 0.4155 0.1629 0.0912 C14 may be split into 0.4978 0.1733 0.1872 and 0.4974 0.1242 0.1783 0.2851 0.1958 0.1062 C15 0.2488 0.1040 0.0686 C16 0.0743 0.0681 0.0626 C17 0.0652 0.0641 0.0618 C18 0.0780 0.0627 0.0616 C19 0.0606 0.0556 0.0551 C20 0.0920 0.0625 0.0597 C21 0.0632 0.0623 0.0602 C22 0.0720 0.0631 0.0551 C23 0.1100 0.0607 0.0538 C24 0.0650 0.0638 0.0633 C25 0.0636 0.0616 0.0596 C26 0.1118 0.0711 0.0415 C27 0.2412 0.1126 0.0698 C28 0.3084 0.1133 0.0890 C29 may be split into 0.0355 0.6291 -0.2250 and 0.0234 0.6043 -0.2245 0.0809 0.0678 0.0563 C30 0.0852 0.0687 0.0553 C31 0.3013 0.0944 0.0685 C32 may be split into 0.0534 0.3312 -0.5460 and 0.0578 0.2887 -0.5377 0.2759 0.1059 0.0840 C33 may be split into 0.0104 0.2873 -0.5145 and 0.0175 0.2511 -0.5125 0.1067 0.0825 0.0600 C34 0.1983 0.0733 0.0600 C35 0.2005 0.1045 0.0736 C36 0.1993 0.1161 0.0764 C37 0.3639 0.1097 0.0507 C38 may be split into 0.1080 -0.1356 -0.3946 and 0.0970 -0.1033 -0.4077 0.3384 0.1080 0.0833 C39 may be split into 0.1810 -0.0615 -0.2232 and 0.1713 -0.0930 -0.2367 0.4714 0.1191 0.0608 C40 may be split into 0.1749 -0.1231 -0.1551 and 0.1627 -0.1629 -0.1706 0.3156 0.1375 0.0702 C41 0.3566 0.0784 0.0708 C42 may be split into 0.1207 0.0491 -0.1810 and 0.1103 0.0061 -0.1863 0.0859 0.0626 0.0368 N1 0.0871 0.0559 0.0417 N2 0.1006 0.0493 0.0322 N3 0.0764 0.0617 0.0344 N4 0.1015 0.0416 0.0265 N5 0.1069 0.0620 0.0446 N6 0.1357 0.0858 0.0438 N7 0.1202 0.0596 0.0468 N8 0.1297 0.0615 0.0474 N9 0.0775 0.0551 0.0306 N10 0.0901 0.0470 0.0423 N11 0.0542 0.0534 0.0527 N12 0.0991 0.0481 0.0316 N13 0.0672 0.0560 0.0333 N14 0.1049 0.0445 0.0340 N15 0.0933 0.0413 0.0375 N16 0.0892 0.0736 0.0627 N17 0.0946 0.0774 0.0640 N18 0.0714 0.0488 0.0356 P1 0.0822 0.0643 0.0394 P2 0.0776 0.0480 0.0423 P3 0.0696 0.0414 0.0304 P4 0.0836 0.0387 0.0331 P5 0.0765 0.0617 0.0405 P6 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.011 0.017 0.022 0.030 0.039 0.052 0.074 0.114 1.000 Number in group 672. 533. 611. 477. 607. 547. 585. 560. 554. 571. GooF 1.052 1.062 1.072 1.080 1.037 1.167 1.295 1.324 1.317 1.454 K 51.611 9.151 3.976 2.701 1.675 1.351 1.143 1.065 1.042 0.999 Resolution(A) 0.81 0.85 0.88 0.93 0.98 1.05 1.14 1.26 1.47 1.92 inf Number in group 596. 558. 577. 565. 560. 589. 555. 573. 568. 576. GooF 0.937 0.998 0.988 1.131 1.142 1.162 1.194 1.242 1.315 1.658 K 1.731 1.675 1.641 1.639 1.521 1.249 1.137 1.077 1.007 0.990 R1 0.585 0.561 0.520 0.499 0.407 0.288 0.191 0.164 0.143 0.093 Recommended weighting scheme: WGHT 0.1038 47.2157 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) -1 0 4 5423.53 2761.64 5.81 0.140 4.60 12 1 1 1016.18 244.82 4.79 0.042 2.41 -4 2 6 955.77 204.85 4.60 0.038 2.50 1 0 4 2836.18 1488.82 4.44 0.102 4.49 -2 0 4 217.85 948.68 4.37 0.082 4.50 -2 1 2 9140.71 13224.99 4.31 0.305 6.24 -8 1 14 -93.75 521.82 4.22 0.061 1.26 -12 0 4 -48.56 445.14 4.08 0.056 2.30 -9 0 2 1117.98 336.89 3.82 0.049 3.26 -9 0 4 885.05 257.60 3.79 0.043 2.84 -5 6 9 1703.36 317.61 3.77 0.047 1.25 3 1 2 303.15 45.87 3.67 0.018 5.43 18 6 3 2023.35 736.82 3.61 0.072 1.13 -4 1 1 3364.20 4967.26 3.56 0.187 5.80 8 0 0 9973.06 14526.83 3.53 0.320 3.81 -12 2 4 1482.32 694.58 3.51 0.070 2.08 -11 1 3 3322.09 4998.88 3.50 0.188 2.52 13 2 0 1239.33 2318.52 3.48 0.128 2.11 -8 1 9 50.00 430.44 3.47 0.055 1.83 4 1 1 1390.02 2344.10 3.35 0.129 5.59 -13 1 5 4204.00 5899.88 3.35 0.204 2.01 -6 0 10 140.87 549.78 3.35 0.062 1.78 20 8 4 2521.63 0.09 3.33 0.001 0.92 -10 0 4 325.26 2.27 3.31 0.004 2.64 9 2 4 7333.86 4780.40 3.30 0.184 2.31 7 2 8 1387.02 498.15 3.26 0.059 1.82 16 9 3 2697.59 26.58 3.25 0.014 0.92 -19 5 1 1337.50 179.30 3.22 0.036 1.24 11 4 14 932.21 7.71 3.15 0.007 1.04 14 2 4 2031.30 3277.90 3.13 0.152 1.78 -9 1 9 575.20 174.04 3.11 0.035 1.78 5 2 1 196.38 717.17 3.07 0.071 3.67 14 8 10 370.19 1.09 3.05 0.003 0.90 -8 1 3 407.84 19.09 3.05 0.012 3.17 11 5 9 1162.02 379.87 3.01 0.052 1.23 -8 2 14 2428.84 1450.31 3.00 0.101 1.23 20 8 1 -0.24 403.88 2.99 0.053 0.94 -24 4 4 372.78 11.77 2.98 0.009 1.11 -11 2 1 1807.94 1010.22 2.98 0.084 2.41 -20 3 13 1599.72 660.63 2.96 0.068 1.02 -19 8 1 93.38 617.54 2.95 0.066 0.97 2 1 7 196.63 570.83 2.94 0.063 2.47 5 2 11 0.00 264.96 2.92 0.043 1.50 15 1 7 2391.66 1392.33 2.86 0.099 1.53 9 4 7 49.04 620.17 2.86 0.066 1.54 -12 4 13 628.33 250.87 2.85 0.042 1.13 14 1 1 442.58 959.44 2.85 0.082 2.09 4 1 2 863.35 1490.29 2.83 0.102 4.88 -22 5 1 1479.56 662.70 2.81 0.068 1.13 11 0 10 1580.38 2516.52 2.80 0.133 1.48 Bond lengths and angles C1 - Distance Angles N6 1.4500 (0.0705) C2 1.4512 (0.1010) 104.89 (5.72) H1 0.9500 127.55 127.57 C1 - N6 C2 C2 - Distance Angles C3 1.3776 (0.1219) C1 1.4512 (0.1009) 109.40 (6.95) H2 0.9500 125.27 125.33 C2 - C3 C1 C3 - Distance Angles C2 1.3776 (0.1218) C4 1.3982 (0.1057) 109.62 (7.92) H3 0.9500 125.23 125.15 C3 - C2 C4 C4 - Distance Angles C3 1.3982 (0.1057) N6 1.4456 (0.0911) 107.53 (6.66) H4 0.9500 126.21 126.26 C4 - C3 N6 C5 - Distance Angles C6 1.4324 (0.1091) N7 1.4476 (0.0963) 110.89 (6.44) H5 0.9500 124.55 124.56 C5 - C6 N7 C6 - Distance Angles C5 1.4324 (0.1091) C7 1.5046 (0.1117) 100.63 (7.36) H6 0.9500 129.65 129.72 C6 - C5 C7 C7 - Distance Angles C8 1.4049 (0.1079) C6 1.5046 (0.1116) 113.90 (6.48) H7 0.9500 123.06 123.04 C7 - C8 C6 C8 - Distance Angles C7 1.4049 (0.1078) N7 1.4289 (0.0746) 104.46 (6.33) H8 0.9500 127.78 127.76 C8 - C7 N7 C9 - Distance Angles N8 1.4416 (0.0688) C10 1.4489 (0.1197) 109.30 (6.15) H9 0.9500 125.34 125.35 C9 - N8 C10 C10 - Distance Angles C11 1.4398 (0.1140) C9 1.4489 (0.1198) 104.39 (6.52) H10 0.9500 127.83 127.78 C10 - C11 C9 C11 - Distance Angles C10 1.4398 (0.1141) C12 1.4309 (0.0885) 113.49 (7.27) H11 0.9500 123.20 123.31 C11 - C10 C12 C12 - Distance Angles C11 1.4309 (0.0884) N8 1.4980 (0.1021) 103.04 (5.51) H12 0.9500 128.49 128.47 C12 - C11 N8 C13 - Distance Angles N9 1.3891 (0.0718) C14 1.5198 (0.1064) 105.04 (5.60) H13 0.9500 127.48 127.48 C13 - N9 C14 C14 - Distance Angles C15 1.3761 (0.1277) C13 1.5198 (0.1063) 110.30 (7.42) H14 0.9500 124.93 124.77 C14 - C15 C13 C15 - Distance Angles C14 1.3761 (0.1276) C16 1.4379 (0.1175) 108.83 (8.09) H15 0.9500 125.59 125.58 C15 - C14 C16 C16 - Distance Angles C15 1.4379 (0.1175) N9 1.5160 (0.0799) 105.94 (6.31) H16 0.9500 127.07 126.98 C16 - C15 N9 C17 - Distance Angles N4 1.4543 (0.0869) C18 1.4917 (0.0757) 109.86 (4.59) H17A 0.9900 109.66 109.67 H17B 0.9900 109.70 109.72 108.20 C17 - N4 C18 H17A C18 - Distance Angles C19 1.5008 (0.0685) C17 1.4917 (0.0758) 112.31 (4.64) H18A 0.9900 109.16 109.11 H18B 0.9900 109.08 109.20 107.88 C18 - C19 C17 H18A C19 - Distance Angles N5 1.4752 (0.0860) C18 1.5008 (0.0685) 115.61 (5.51) H19A 0.9900 108.38 108.41 H19B 0.9900 108.40 108.34 107.42 C19 - N5 C18 H19A C20 - Distance Angles N5 1.4455 (0.0575) C21 1.5420 (0.0630) 116.66 (3.70) H20A 0.9900 108.11 108.11 H20B 0.9900 108.16 108.12 107.32 C20 - N5 C21 H20A C21 - Distance Angles C22 1.5106 (0.0668) C20 1.5420 (0.0631) 111.73 (3.85) H21A 0.9900 109.29 109.27 H21B 0.9900 109.27 109.26 107.94 C21 - C22 C20 H21A C22 - Distance Angles C21 1.5106 (0.0668) C23 1.5250 (0.0667) 114.91 (4.05) H22A 0.9900 108.54 108.52 H22B 0.9900 108.56 108.53 107.54 C22 - C21 C23 H22A C23 - Distance Angles N13 1.4430 (0.0609) C22 1.5250 (0.0667) 111.80 (3.86) H23A 0.9900 109.34 109.26 H23B 0.9900 109.19 109.24 107.94 C23 - N13 C22 H23A C24 - Distance Angles N13 1.4602 (0.0900) C25 1.5071 (0.0715) 115.42 (5.38) H24A 0.9900 108.41 108.47 H24B 0.9900 108.39 108.43 107.46 C24 - N13 C25 H24A C25 - Distance Angles C26 1.5178 (0.0729) C24 1.5071 (0.0715) 111.76 (4.65) H25A 0.9900 109.30 109.20 H25B 0.9900 109.26 109.30 107.95 C25 - C26 C24 H25A C26 - Distance Angles N14 1.4536 (0.0842) C25 1.5178 (0.0729) 113.56 (4.71) H26A 0.9900 108.83 108.83 H26B 0.9900 108.87 108.88 107.71 C26 - N14 C25 H26A C27 - Distance Angles N15 1.4126 (0.0597) C28 1.5085 (0.1067) 105.14 (5.34) H27 0.9500 127.41 127.45 C27 - N15 C28 C28 - Distance Angles C29 1.4304 (0.1299) C27 1.5085 (0.1067) 107.83 (6.54) H28 0.9500 126.02 126.14 C28 - C29 C27 C29 - Distance Angles C28 1.4304 (0.1300) C30 1.4725 (0.1004) 105.64 (8.50) H29 0.9500 127.22 127.15 C29 - C28 C30 C30 - Distance Angles C29 1.4725 (0.1003) N15 1.4585 (0.0909) 108.27 (5.93) H30 0.9500 125.83 125.90 C30 - C29 N15 C31 - Distance Angles C32 1.4483 (0.0880) N16 1.4681 (0.0631) 105.86 (4.96) H31 0.9500 127.05 127.08 C31 - C32 N16 C32 - Distance Angles C33 1.4696 (0.0971) C31 1.4483 (0.0879) 108.41 (5.52) H32 0.9500 125.81 125.78 C32 - C33 C31 C33 - Distance Angles C34 1.4091 (0.0905) C32 1.4696 (0.0969) 108.10 (5.92) H33 0.9500 126.01 125.89 C33 - C34 C32 C34 - Distance Angles C33 1.4091 (0.0905) N16 1.4859 (0.0717) 107.49 (5.22) H34 0.9500 126.23 126.27 C34 - C33 N16 C35 - Distance Angles N17 1.4166 (0.0758) C36 1.4238 (0.1116) 108.94 (6.78) H35 0.9500 125.45 125.60 C35 - N17 C36 C36 - Distance Angles C35 1.4238 (0.1115) C37 1.5172 (0.1043) 104.18 (6.30) H36 0.9500 127.80 128.02 C36 - C35 C37 C37 - Distance Angles C38 1.3852 (0.1057) C36 1.5172 (0.1041) 108.31 (7.03) H37 0.9500 125.97 125.73 C37 - C38 C36 C38 - Distance Angles C37 1.3852 (0.1057) N17 1.4855 (0.0994) 107.30 (6.45) H38 0.9500 126.27 126.43 C38 - C37 N17 C39 - Distance Angles N18 1.4250 (0.0985) C40 1.4262 (0.1221) 106.30 (6.56) H39 0.9500 126.83 126.87 C39 - N18 C40 C40 - Distance Angles C41 1.3926 (0.1191) C39 1.4262 (0.1219) 107.36 (8.69) H40 0.9500 126.30 126.34 C40 - C41 C39 C41 - Distance Angles C40 1.3926 (0.1191) C42 1.4373 (0.1204) 110.69 (7.83) H41 0.9500 124.65 124.67 C41 - C40 C42 C42 - Distance Angles C41 1.4373 (0.1204) N18 1.4494 (0.0840) 103.93 (6.85) H42 0.9500 128.01 128.06 C42 - C41 N18 N1 - Distance Angles P2 1.5829 (0.0483) P1 1.5872 (0.0607) 121.50 (2.71) N1 - P2 N2 - Distance Angles P2 1.5743 (0.0469) P3 1.6149 (0.0604) 122.38 (3.03) N2 - P2 N3 - Distance Angles P1 1.5984 (0.0425) P3 1.6296 (0.0452) 121.09 (3.63) N3 - P1 N4 - Distance Angles C17 1.4543 (0.0869) P1 1.6726 (0.0413) 117.64 (4.16) H4N 0.8800 121.19 121.17 N4 - C17 P1 N5 - Distance Angles C20 1.4455 (0.0575) C19 1.4752 (0.0860) 110.01 (5.04) P1 1.6738 (0.0447) 113.25 (3.24) 110.94 (2.97) N5 - C20 C19 N6 - Distance Angles C1 1.4500 (0.0705) C4 1.4456 (0.0912) 107.21 (4.64) P2 1.6646 (0.0517) 123.22 (4.81) 122.65 (4.13) N6 - C1 C4 N7 - Distance Angles C8 1.4289 (0.0746) C5 1.4476 (0.0963) 109.35 (5.55) P2 1.6661 (0.0620) 125.20 (5.80) 120.59 (4.34) N7 - C8 C5 N8 - Distance Angles C9 1.4416 (0.0688) C12 1.4980 (0.1021) 108.61 (5.21) P3 1.6372 (0.0525) 122.59 (4.23) 117.83 (4.29) N8 - C9 C12 N9 - Distance Angles C13 1.3891 (0.0718) C16 1.5160 (0.0800) 109.42 (4.81) P3 1.6405 (0.0405) 122.93 (3.56) 119.02 (4.31) N9 - C13 C16 N10 - Distance Angles P4 1.5756 (0.0405) P5 1.5976 (0.0423) 123.13 (3.71) N10 - P4 N11 - Distance Angles P6 1.5702 (0.0442) P5 1.6347 (0.0603) 120.36 (2.80) N11 - P6 N12 - Distance Angles P6 1.5954 (0.0457) P4 1.5915 (0.0592) 120.77 (2.68) N12 - P6 N13 - Distance Angles C23 1.4430 (0.0609) C24 1.4602 (0.0900) 110.68 (4.98) P4 1.6576 (0.0423) 116.44 (3.52) 112.17 (3.35) N13 - C23 C24 N14 - Distance Angles C26 1.4536 (0.0842) P4 1.6598 (0.0402) 114.06 (3.74) H14N 0.8800 122.96 122.98 N14 - C26 P4 N15 - Distance Angles C27 1.4126 (0.0597) C30 1.4585 (0.0909) 108.47 (4.88) P5 1.6639 (0.0431) 120.82 (3.73) 118.24 (3.69) N15 - C27 C30 N16 - Distance Angles C31 1.4681 (0.0631) C34 1.4859 (0.0719) 108.09 (4.06) P5 1.6452 (0.0378) 121.68 (2.84) 118.95 (3.91) N16 - C31 C34 N17 - Distance Angles C35 1.4166 (0.0758) C38 1.4855 (0.0997) 107.27 (5.46) P6 1.6462 (0.0575) 123.91 (5.48) 125.00 (4.29) N17 - C35 C38 N18 - Distance Angles C39 1.4250 (0.0984) C42 1.4494 (0.0840) 108.59 (5.64) P6 1.6378 (0.0574) 121.46 (4.60) 125.97 (5.61) N18 - C39 C42 P1 - Distance Angles N3 1.5984 (0.0425) N1 1.5872 (0.0607) 118.87 (2.51) N4 1.6726 (0.0413) 106.29 (2.26) 110.62 (2.78) N5 1.6738 (0.0447) 109.42 (2.69) 108.83 (2.37) 101.39 (2.13) P1 - N3 N1 N4 P2 - Distance Angles N2 1.5743 (0.0469) N1 1.5829 (0.0483) 118.04 (3.19) N6 1.6646 (0.0517) 106.73 (2.42) 111.24 (2.26) N7 1.6661 (0.0620) 113.23 (2.47) 106.24 (2.57) 99.92 (3.16) P2 - N2 N1 N6 P3 - Distance Angles N2 1.6149 (0.0604) N3 1.6296 (0.0451) 116.27 (2.44) N9 1.6405 (0.0405) 114.13 (2.94) 103.41 (2.38) N8 1.6372 (0.0525) 105.11 (2.81) 115.38 (3.00) 101.88 (2.45) P3 - N2 N3 N9 P4 - Distance Angles N10 1.5756 (0.0405) N12 1.5915 (0.0593) 117.94 (2.44) N13 1.6576 (0.0423) 111.92 (2.55) 105.66 (2.50) N14 1.6598 (0.0402) 107.43 (2.24) 110.68 (2.62) 102.10 (2.11) P4 - N10 N12 N13 P5 - Distance Angles N10 1.5976 (0.0423) N11 1.6347 (0.0604) 115.63 (2.32) N16 1.6452 (0.0378) 107.37 (2.24) 113.81 (2.69) N15 1.6639 (0.0431) 113.59 (2.64) 104.59 (2.54) 101.00 (2.03) P5 - N10 N11 N16 P6 - Distance Angles N11 1.5702 (0.0443) N12 1.5954 (0.0458) 119.23 (3.12) N18 1.6378 (0.0575) 104.37 (2.41) 110.53 (2.35) N17 1.6462 (0.0576) 113.28 (2.37) 105.76 (2.40) 102.46 (3.25) P6 - N11 N12 N18 FMAP and GRID set by program FMAP 2 3 40 GRID -1.351 -1 -2 1.351 1 2 R1 = 0.2741 for 5717 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.51 at 0.4535 0.0208 0.3906 [ 0.96 A from C11 ] Deepest hole -0.96 at 0.4231 0.0103 0.3879 [ 0.05 A from C11 ] Mean = 0.00, Rms deviation from mean = 0.07 e/A^3, Highest memory used = 7682 / 52547 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4535 0.4792 -0.1094 1.00000 0.05 0.51 0.96 C11 1.41 C12 1.41 H11 1.93 C10 Q2 1 0.3916 0.4725 -0.1173 1.00000 0.05 0.43 0.95 C11 1.25 C10 1.43 H11 1.89 H10 Q3 1 0.4974 0.2714 0.1848 1.00000 0.05 0.29 1.19 C14 1.46 C13 1.61 H14 2.00 H13 Q4 1 0.0503 0.3416 -0.5526 1.00000 0.05 0.28 0.39 C32 0.98 H32 1.54 C31 1.54 C33 Q5 1 0.3799 -0.3819 0.0484 1.00000 0.05 0.27 1.50 C5 1.64 H5 2.07 C6 2.29 N7 Q6 1 0.4454 0.3357 -0.1659 1.00000 0.05 0.27 1.35 C10 1.75 C9 1.78 H10 1.96 C11 Q7 1 0.0104 0.3434 -0.5226 1.00000 0.05 0.27 0.74 C33 1.28 H33 1.49 C32 1.64 C34 Q8 1 0.2831 0.2577 -0.0372 1.00000 0.05 0.27 0.57 C20 0.65 H20A 1.50 H20B 1.52 N5 Q9 1 0.1082 -0.1671 -0.3271 1.00000 0.05 0.26 1.04 H38 1.44 C38 2.11 N17 2.36 N18 Q10 1 0.1603 -0.1418 -0.4080 1.00000 0.05 0.26 1.57 N17 1.75 C35 1.79 C36 1.80 C38 Q11 1 0.1223 -0.2168 -0.1671 1.00000 0.05 0.26 1.57 C41 1.59 C40 1.91 H40 1.96 H41 Q12 1 0.0928 0.3687 -0.1717 1.00000 0.05 0.25 0.77 H27 1.22 C27 2.23 C28 2.36 H32 Q13 1 0.4419 -0.1677 0.1068 1.00000 0.05 0.25 1.48 C5 1.81 C6 1.89 H5 2.11 N7 Q14 1 0.2197 0.0056 -0.1813 1.00000 0.05 0.25 1.72 H39 1.74 C39 2.17 C40 2.57 H40 Q15 1 0.2892 0.2398 0.1342 1.00000 0.05 0.25 1.14 N4 1.64 H4N 1.65 P1 1.80 N5 Shortest distances between peaks (including symmetry equivalents) 4 7 1.38 1 6 1.74 1 2 1.89 9 10 2.28 2 6 2.35 5 13 2.95 9 11 2.99 Time profile in seconds ----------------------- 0.05: 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 0.00: Analyse other restraints etc. 0.53: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.00: Generate idealized H-atoms 6.80: Structure factors and derivatives 24.53: Sum l.s. matrices 0.02: Generate and apply antibumping restraints 0.16: Apply other restraints 3.11: Solve l.s. equations 0.00: Generate HTAB table 0.11: Other dependent quantities, CIF, tables 0.17: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.08: Fourier summations 0.11: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 15:56:40 Total CPU time: 35.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++