+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src1084 started at 10:11:36 on 15-Jan-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1084 in P2(1)/c CELL 0.71073 14.6651 17.6331 30.0183 90.000 97.668 90.000 ZERR 4.00 0.0005 0.0007 0.0011 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O P BR LA UNIT 320 336 32 16 12 4 V = 7693.05 F(000) = 3400.0 Mu = 2.25 mm-1 Cell Wt = 6703.97 Rho = 1.447 MERG 2 OMIT -3.00 55.00 OMIT -9 15 18 OMIT -9 13 20 shel 7 0.77 SIMU 0.03 C101 > O501 FREE BR4 BR5 sump 1 0.000001 1 2 1 3 1 4 EADP C101 C111 EADP C102 C112 EADP C201 C211 EADP C202 C212 EADP C301 C311 EADP C302 C312 FMAP 2 PLAN 5 SIZE 0.09 0.26 0.43 ACTA BOND $H BUMP -0.02000 WGHT 0.03790 57.54730 L.S. 80 TEMP -153.00 FVAR 0.12292 0.47197 0.38102 0.14698 0.29648 0.84984 0.52767 BR1 5 0.970846 0.083614 0.385892 11.00000 0.04662 0.02054 = 0.02598 0.00046 0.00666 -0.00130 BR2 5 1.049532 0.407682 0.374342 11.00000 0.06021 0.02221 = 0.03542 0.00242 0.00977 -0.00430 LA1 6 1.013852 0.244519 0.376513 11.00000 0.02517 0.01923 = 0.01299 -0.00001 0.00350 0.00220 MOLE 1 C1 1 1.095603 0.306662 0.529001 11.00000 0.02935 0.02680 = 0.01917 -0.00083 -0.00362 -0.00597 C2 1 1.047097 0.368388 0.509001 11.00000 0.04563 0.03643 = 0.03061 0.00652 0.00580 0.00719 AFIX 43 H2 2 1.050751 0.380789 0.478492 11.00000 -1.20000 AFIX 0 C3 1 0.993081 0.411868 0.534151 11.00000 0.05152 0.03521 = 0.03757 0.00395 0.01060 0.01804 AFIX 43 H3 2 0.959612 0.453782 0.520447 11.00000 -1.20000 AFIX 0 C4 1 0.987404 0.395087 0.578563 11.00000 0.05445 0.04378 = 0.03854 -0.01280 0.01576 0.00335 AFIX 43 H4 2 0.950299 0.424972 0.595396 11.00000 -1.20000 AFIX 0 C5 1 1.036214 0.334516 0.598061 11.00000 0.08871 0.04253 = 0.02290 -0.00836 0.01750 0.00714 AFIX 43 H5 2 1.033215 0.322849 0.628728 11.00000 -1.20000 AFIX 0 C6 1 1.090165 0.289839 0.573496 11.00000 0.07352 0.03375 = 0.02068 0.00085 0.00349 0.01273 AFIX 43 H6 2 1.123165 0.247840 0.587379 11.00000 -1.20000 AFIX 0 C7 1 1.178305 0.157442 0.521048 11.00000 0.03594 0.02522 = 0.01981 0.00284 0.00020 0.00404 C8 1 1.117387 0.099504 0.507556 11.00000 0.03370 0.02835 = 0.03220 0.00709 -0.00110 -0.00107 AFIX 43 H8 2 1.067778 0.108060 0.484338 11.00000 -1.20000 AFIX 0 C9 1 1.128551 0.029154 0.527794 11.00000 0.04092 0.02472 = 0.05231 0.01169 -0.00053 -0.00433 AFIX 43 H9 2 1.086917 -0.010659 0.518133 11.00000 -1.20000 AFIX 0 C10 1 1.199592 0.016227 0.561892 11.00000 0.04147 0.03261 = 0.03860 0.00998 0.00275 0.00387 AFIX 43 H10 2 1.206901 -0.032208 0.575768 11.00000 -1.20000 AFIX 0 C11 1 1.259139 0.073388 0.575505 11.00000 0.07114 0.03599 = 0.05078 0.01504 -0.02833 0.00364 AFIX 43 H11 2 1.307607 0.064574 0.599257 11.00000 -1.20000 AFIX 0 C12 1 1.250413 0.144743 0.555253 11.00000 0.06517 0.02793 = 0.05052 -0.00151 -0.02684 -0.00309 AFIX 43 H12 2 1.293041 0.183982 0.564687 11.00000 -1.20000 AFIX 0 C13 1 1.268750 0.291331 0.490509 11.00000 0.03274 0.01772 = 0.04070 -0.00017 0.00295 0.00440 C14 1 1.322214 0.322649 0.528370 11.00000 0.03762 0.02746 = 0.05068 0.00140 -0.00492 -0.00070 AFIX 43 H14 2 1.298877 0.325359 0.556368 11.00000 -1.20000 AFIX 0 C15 1 1.409155 0.349422 0.524287 11.00000 0.03119 0.03537 = 0.08049 -0.00021 -0.01104 0.00019 AFIX 43 H15 2 1.445595 0.370155 0.549943 11.00000 -1.20000 AFIX 0 C16 1 1.444994 0.346891 0.483563 11.00000 0.04035 0.03897 = 0.11150 0.00404 0.02078 0.00160 AFIX 43 H16 2 1.505010 0.365408 0.481240 11.00000 -1.20000 AFIX 0 C17 1 1.390437 0.316536 0.446532 11.00000 0.06250 0.04710 = 0.08447 -0.00459 0.03626 -0.00530 AFIX 43 H17 2 1.413768 0.314694 0.418510 11.00000 -1.20000 AFIX 0 C18 1 1.303783 0.289099 0.449191 11.00000 0.05156 0.03965 = 0.05100 -0.00447 0.02032 -0.00667 AFIX 43 H18 2 1.267754 0.268751 0.423297 11.00000 -1.20000 AFIX 0 O1 3 1.105814 0.239564 0.448004 11.00000 0.04552 0.02476 = 0.01664 -0.00109 -0.00513 0.00766 P1 4 1.158804 0.248689 0.494453 11.00000 0.03416 0.02009 = 0.01792 0.00079 -0.00222 0.00145 MOLE 2 C19 1 1.261887 0.083007 0.361767 11.00000 0.04452 0.03212 = 0.02439 -0.00092 0.00606 0.00935 C20 1 1.243745 0.082355 0.405952 11.00000 0.08629 0.04685 = 0.03748 0.00468 0.02065 0.02165 AFIX 43 H20 2 1.212870 0.123753 0.417605 11.00000 -1.20000 AFIX 0 C21 1 1.271144 0.020824 0.432675 11.00000 0.13364 0.06195 = 0.04857 0.02434 0.03956 0.04373 AFIX 43 H21 2 1.258744 0.020197 0.462937 11.00000 -1.20000 AFIX 0 C22 1 1.315995 -0.039696 0.416617 11.00000 0.11020 0.05445 = 0.05278 0.02427 0.02144 0.03326 AFIX 43 H22 2 1.333623 -0.081867 0.435516 11.00000 -1.20000 AFIX 0 C23 1 1.335409 -0.038810 0.372529 11.00000 0.08164 0.03765 = 0.04957 0.00110 0.00748 0.03003 AFIX 43 H23 2 1.368041 -0.079719 0.361448 11.00000 -1.20000 AFIX 0 C24 1 1.306906 0.022164 0.344687 11.00000 0.04957 0.04661 = 0.03698 -0.00603 0.00514 0.01866 AFIX 43 H24 2 1.318075 0.022296 0.314233 11.00000 -1.20000 AFIX 0 C25 1 1.316705 0.227160 0.323341 11.00000 0.03085 0.03553 = 0.02378 0.00138 0.00898 0.00538 C26 1 1.297318 0.304419 0.324042 11.00000 0.04202 0.04988 = 0.15027 0.03325 0.04133 0.00260 AFIX 43 H26 2 1.236223 0.321436 0.325221 11.00000 -1.20000 AFIX 0 C27 1 1.368516 0.356577 0.322995 11.00000 0.05223 0.04342 = 0.25382 0.03897 0.05216 0.00354 AFIX 43 H27 2 1.355900 0.409371 0.323756 11.00000 -1.20000 AFIX 0 C28 1 1.457123 0.331989 0.320862 11.00000 0.03477 0.06441 = 0.09315 0.02484 0.01613 -0.00579 AFIX 43 H28 2 1.505121 0.367825 0.319700 11.00000 -1.20000 AFIX 0 C29 1 1.475931 0.255922 0.320418 11.00000 0.02613 0.06574 = 0.04980 0.00024 0.00776 0.00670 AFIX 43 H29 2 1.536826 0.238840 0.318767 11.00000 -1.20000 AFIX 0 C30 1 1.405949 0.204272 0.322382 11.00000 0.02510 0.04261 = 0.05265 -0.00859 -0.00497 0.00828 AFIX 43 H30 2 1.419799 0.151621 0.323088 11.00000 -1.20000 AFIX 0 C31 1 1.186293 0.122648 0.271488 11.00000 0.03938 0.03212 = 0.02362 -0.00967 0.00569 0.01033 C32 1 1.230513 0.138237 0.234400 11.00000 0.03563 0.04683 = 0.03026 -0.00360 0.00721 0.01063 AFIX 43 H32 2 1.281890 0.171524 0.237072 11.00000 -1.20000 AFIX 0 C33 1 1.198739 0.104505 0.193101 11.00000 0.05734 0.06015 = 0.02478 -0.00797 0.00493 0.00384 AFIX 43 H33 2 1.228250 0.115010 0.167469 11.00000 -1.20000 AFIX 0 C34 1 1.124918 0.056251 0.189690 11.00000 0.05131 0.04917 = 0.03022 -0.01349 0.00006 0.00782 AFIX 43 H34 2 1.104844 0.032352 0.161735 11.00000 -1.20000 AFIX 0 C35 1 1.079054 0.041648 0.226131 11.00000 0.03975 0.03908 = 0.03922 -0.00509 -0.00146 0.00550 AFIX 43 H35 2 1.026727 0.009364 0.222895 11.00000 -1.20000 AFIX 0 C36 1 1.109715 0.074266 0.267333 11.00000 0.04167 0.03606 = 0.03335 -0.00082 0.01063 0.00393 AFIX 43 H36 2 1.079106 0.063962 0.292637 11.00000 -1.20000 AFIX 0 O2 3 1.146150 0.204284 0.344645 11.00000 0.02853 0.03102 = 0.02732 -0.00175 0.01195 0.00116 P2 4 1.222775 0.162103 0.326373 11.00000 0.02949 0.02914 = 0.02230 -0.00079 0.00911 0.00495 MOLE 3 C37 1 0.776910 0.307912 0.255413 11.00000 0.02927 0.03572 = 0.02699 0.01048 0.00532 -0.00597 C38 1 0.699571 0.294920 0.223715 11.00000 0.03247 0.07301 = 0.03646 0.00656 0.00280 -0.00893 AFIX 43 H38 2 0.699353 0.255122 0.202369 11.00000 -1.20000 AFIX 0 C39 1 0.622677 0.341540 0.224028 11.00000 0.03196 0.10487 = 0.05722 0.03778 -0.00541 -0.00640 AFIX 43 H39 2 0.569967 0.333016 0.202559 11.00000 -1.20000 AFIX 0 C40 1 0.621266 0.399685 0.254719 11.00000 0.04420 0.06117 = 0.09888 0.04370 0.02554 0.01139 AFIX 43 H40 2 0.568597 0.431264 0.253962 11.00000 -1.20000 AFIX 0 C41 1 0.697527 0.411665 0.286744 11.00000 0.04703 0.04021 = 0.10126 0.00166 0.02502 0.00907 AFIX 43 H41 2 0.696653 0.450757 0.308461 11.00000 -1.20000 AFIX 0 C42 1 0.774940 0.366346 0.286895 11.00000 0.04459 0.03517 = 0.05523 -0.00668 0.00673 0.00331 AFIX 43 H42 2 0.827213 0.375049 0.308602 11.00000 -1.20000 AFIX 0 C43 1 0.949076 0.304478 0.218733 11.00000 0.03296 0.03215 = 0.01692 0.00286 -0.00447 -0.01054 C44 1 0.917222 0.370335 0.195580 11.00000 0.04817 0.03487 = 0.02385 0.00252 0.00677 -0.00317 AFIX 43 H44 2 0.858400 0.390406 0.198919 11.00000 -1.20000 AFIX 0 C45 1 0.972814 0.406390 0.167449 11.00000 0.06817 0.03054 = 0.02974 0.00520 0.01535 -0.01231 AFIX 43 H45 2 0.951232 0.450866 0.151556 11.00000 -1.20000 AFIX 0 C46 1 1.057755 0.378160 0.162673 11.00000 0.06800 0.03934 = 0.03122 -0.00760 0.02018 -0.02561 AFIX 43 H46 2 1.094871 0.403126 0.143562 11.00000 -1.20000 AFIX 0 C47 1 1.090003 0.313103 0.185660 11.00000 0.04308 0.05455 = 0.04233 -0.00520 0.01197 -0.00784 AFIX 43 H47 2 1.149256 0.293882 0.182378 11.00000 -1.20000 AFIX 0 C48 1 1.035830 0.276057 0.213447 11.00000 0.03479 0.04126 = 0.03629 0.00304 0.00210 -0.00330 AFIX 43 H48 2 1.057876 0.231285 0.228883 11.00000 -1.20000 AFIX 0 C49 1 0.856731 0.163496 0.232389 11.00000 0.03612 0.03601 = 0.02116 -0.00408 0.00478 -0.01074 C50 1 0.853477 0.102154 0.261340 11.00000 0.04188 0.02942 = 0.02643 -0.00311 0.00786 0.00063 AFIX 43 H50 2 0.864791 0.110033 0.292901 11.00000 -1.20000 AFIX 0 C51 1 0.834054 0.030084 0.244840 11.00000 0.05324 0.03327 = 0.05785 -0.00477 0.02296 -0.00443 AFIX 43 H51 2 0.833288 -0.011294 0.265055 11.00000 -1.20000 AFIX 0 C52 1 0.815683 0.017785 0.198993 11.00000 0.04824 0.03717 = 0.06530 -0.02081 0.02557 -0.01932 AFIX 43 H52 2 0.801145 -0.031736 0.187758 11.00000 -1.20000 AFIX 0 C53 1 0.818592 0.078422 0.169304 11.00000 0.06965 0.06263 = 0.03739 -0.02324 0.01238 -0.02497 AFIX 43 H53 2 0.806040 0.070308 0.137795 11.00000 -1.20000 AFIX 0 C54 1 0.839855 0.150486 0.185965 11.00000 0.05540 0.05480 = 0.02452 -0.00597 0.00152 -0.01939 AFIX 43 H54 2 0.843024 0.191495 0.165705 11.00000 -1.20000 AFIX 0 O3 3 0.931613 0.249485 0.302798 11.00000 0.04384 0.02926 = 0.01552 0.00043 -0.00134 0.00141 P3 4 0.881877 0.255845 0.255445 11.00000 0.03561 0.02657 = 0.01417 0.00144 0.00042 -0.00458 MOLE 4 C55 1 0.803694 0.244857 0.486544 11.00000 0.03977 0.02139 = 0.02853 -0.00007 0.00431 -0.00270 C56 1 0.752543 0.278665 0.517278 11.00000 0.08220 0.03664 = 0.03529 0.00494 0.02238 0.01381 AFIX 43 H56 2 0.707688 0.316239 0.507815 11.00000 -1.20000 AFIX 0 C57 1 0.768836 0.255994 0.562155 11.00000 0.13366 0.05832 = 0.03202 0.00497 0.03320 0.02584 AFIX 43 H57 2 0.735216 0.279032 0.583489 11.00000 -1.20000 AFIX 0 C58 1 0.831919 0.201560 0.575899 11.00000 0.13211 0.04678 = 0.02133 0.00509 0.00508 0.00617 AFIX 43 H58 2 0.840763 0.186033 0.606476 11.00000 -1.20000 AFIX 0 C59 1 0.882764 0.168973 0.546016 11.00000 0.07779 0.06142 = 0.03255 0.01214 -0.00470 0.00857 AFIX 43 H59 2 0.927517 0.131608 0.556026 11.00000 -1.20000 AFIX 0 C60 1 0.869302 0.190179 0.501334 11.00000 0.05283 0.04139 = 0.03127 0.00793 0.00214 0.00203 AFIX 43 H60 2 0.904821 0.167450 0.480681 11.00000 -1.20000 AFIX 0 C61 1 0.708752 0.196310 0.401331 11.00000 0.02945 0.02605 = 0.03414 0.00967 0.00119 0.00113 C62 1 0.721918 0.169856 0.358305 11.00000 0.03193 0.04544 = 0.04685 -0.00845 -0.00457 0.00651 AFIX 43 H62 2 0.768841 0.191148 0.343226 11.00000 -1.20000 AFIX 0 C63 1 0.665969 0.112510 0.338054 11.00000 0.05357 0.05717 = 0.07101 -0.02782 -0.02184 0.00180 AFIX 43 H63 2 0.674548 0.094997 0.308975 11.00000 -1.20000 AFIX 0 C64 1 0.598585 0.081030 0.359648 11.00000 0.05363 0.04283 = 0.09039 -0.00141 -0.03011 -0.00780 AFIX 43 H64 2 0.560835 0.041749 0.345564 11.00000 -1.20000 AFIX 0 C65 1 0.585428 0.106337 0.401914 11.00000 0.05614 0.06474 = 0.07995 0.03236 -0.01926 -0.02676 AFIX 43 H65 2 0.538228 0.084631 0.416634 11.00000 -1.20000 AFIX 0 C66 1 0.640813 0.163365 0.423045 11.00000 0.04835 0.05173 = 0.03971 0.01260 -0.00165 -0.01454 AFIX 43 H66 2 0.632150 0.179767 0.452332 11.00000 -1.20000 AFIX 0 C67 1 0.735140 0.360106 0.419464 11.00000 0.02780 0.02954 = 0.02678 0.00836 0.01103 0.00492 C68 1 0.640090 0.370262 0.412333 11.00000 0.02955 0.03527 = 0.06606 0.00400 0.01054 0.00738 AFIX 43 H68 2 0.599903 0.328121 0.412911 11.00000 -1.20000 AFIX 0 C69 1 0.604657 0.443395 0.404311 11.00000 0.03551 0.04769 = 0.10125 0.01062 0.01248 0.01656 AFIX 43 H69 2 0.540039 0.451394 0.399281 11.00000 -1.20000 AFIX 0 C70 1 0.665142 0.504667 0.403752 11.00000 0.05380 0.03692 = 0.06703 0.00909 0.01210 0.01421 AFIX 43 H70 2 0.641206 0.554270 0.397918 11.00000 -1.20000 AFIX 0 C71 1 0.757681 0.494092 0.411450 11.00000 0.04435 0.03272 = 0.04633 0.00455 0.01584 0.00415 AFIX 43 H71 2 0.797905 0.536343 0.411563 11.00000 -1.20000 AFIX 0 C72 1 0.793947 0.421053 0.419221 11.00000 0.02944 0.03327 = 0.03249 0.00487 0.01421 0.00276 AFIX 43 H72 2 0.858654 0.413575 0.424291 11.00000 -1.20000 AFIX 0 O4 3 0.875571 0.265753 0.408057 11.00000 0.03041 0.02484 = 0.03006 0.00120 0.01062 0.00489 P4 4 0.786332 0.267028 0.427664 11.00000 0.02692 0.02356 = 0.02463 0.00130 0.00727 0.00226 MOLE 5 PART 1 C101 1 0.277869 0.505867 0.460837 71.00000 0.05882 AFIX 33 H10A 2 0.277778 0.450621 0.464387 71.00000 -1.50000 H10B 2 0.216445 0.522891 0.447812 71.00000 -1.50000 H10C 2 0.294537 0.529773 0.490269 71.00000 -1.50000 AFIX 0 C102 1 0.347585 0.528124 0.429811 71.00000 0.03323 AFIX 23 H10D 2 0.405652 0.499273 0.436767 71.00000 -1.20000 H10E 2 0.322649 0.520572 0.397818 71.00000 -1.20000 AFIX 0 O101 3 0.359695 0.602177 0.439803 71.00000 0.07271 AFIX 83 H101 2 0.395156 0.621443 0.423135 71.00000 -1.50000 AFIX 0 PART 2 SAME C101 > O101 C111 1 0.282646 0.516671 0.457907 -71.00000 0.05882 AFIX 33 H11A 2 0.280468 0.531412 0.489225 -71.00000 -1.50000 H11B 2 0.273331 0.461801 0.454727 -71.00000 -1.50000 H11C 2 0.234059 0.543266 0.438359 -71.00000 -1.50000 AFIX 0 C112 1 0.375546 0.537598 0.444627 -71.00000 0.03323 AFIX 23 H11D 2 0.385975 0.592975 0.447322 -71.00000 -1.20000 H11E 2 0.425604 0.511160 0.463985 -71.00000 -1.20000 AFIX 0 O111 3 0.372391 0.515334 0.401862 -71.00000 0.05000 AFIX 83 H111 2 0.419273 0.531216 0.391473 -71.00000 -1.50000 AFIX 0 MOLE 6 PART 1 SAME C101 > O101 C201 1 0.430085 0.064806 0.516024 51.00000 0.13478 AFIX 33 H20A 2 0.404214 0.016197 0.524013 51.00000 -1.50000 H20B 2 0.477590 0.055799 0.496564 51.00000 -1.50000 H20C 2 0.381176 0.096324 0.500098 51.00000 -1.50000 AFIX 0 C202 1 0.472646 0.105527 0.558776 51.00000 0.08590 AFIX 23 H20D 2 0.426695 0.116371 0.579278 51.00000 -1.20000 H20E 2 0.524903 0.076922 0.575035 51.00000 -1.20000 AFIX 0 O201 3 0.500418 0.169054 0.539416 51.00000 0.16866 AFIX 83 H201 2 0.537655 0.157521 0.521543 51.00000 -1.50000 AFIX 0 PART -2 SAME C101 > O101 C211 1 0.472022 0.058246 0.509431 -51.00000 0.13478 AFIX 33 H21A 2 0.415192 0.030686 0.498899 -51.00000 -1.50000 H21B 2 0.484564 0.055046 0.542270 -51.00000 -1.50000 H21C 2 0.523273 0.035709 0.496194 -51.00000 -1.50000 AFIX 0 C212 1 0.461095 0.141895 0.495194 -51.00000 0.08590 AFIX 23 H21D 2 0.445748 0.146176 0.462161 -51.00000 -1.20000 H21E 2 0.411764 0.166416 0.509578 -51.00000 -1.20000 AFIX 0 O211 3 0.544906 0.175103 0.509438 -51.00000 0.09378 AFIX 83 H211 2 0.556156 0.172166 0.537564 -51.00000 -1.50000 AFIX 0 MOLE 7 PART 1 SAME C101 > O101 C301 1 0.528635 0.122854 0.151032 61.00000 0.10115 AFIX 33 H30A 2 0.579122 0.121942 0.132690 61.00000 -1.50000 H30B 2 0.497974 0.172320 0.147961 61.00000 -1.50000 H30C 2 0.484251 0.082892 0.140861 61.00000 -1.50000 AFIX 0 C302 1 0.567043 0.109419 0.200430 61.00000 0.12995 AFIX 23 H30D 2 0.627373 0.083441 0.203100 61.00000 -1.20000 H30E 2 0.574140 0.157860 0.217208 61.00000 -1.20000 AFIX 0 O301 3 0.504520 0.066047 0.215327 61.00000 0.19876 AFIX 83 H301 2 0.456462 0.091404 0.216643 61.00000 -1.50000 AFIX 0 PART 2 SAME C101 > O101 C311 1 0.484590 0.079848 0.174653 -61.00000 0.10115 AFIX 33 H31A 2 0.498725 0.097529 0.145390 -61.00000 -1.50000 H31B 2 0.430681 0.046499 0.170251 -61.00000 -1.50000 H31C 2 0.537380 0.051828 0.189996 -61.00000 -1.50000 AFIX 0 C312 1 0.464591 0.146979 0.202809 -61.00000 0.12995 AFIX 23 H31D 2 0.467361 0.194850 0.185811 -61.00000 -1.20000 H31E 2 0.402981 0.142410 0.212601 -61.00000 -1.20000 AFIX 0 O311 3 0.531247 0.144859 0.238381 -61.00000 0.15419 AFIX 83 H311 2 0.529102 0.103185 0.251758 -61.00000 -1.50000 AFIX 0 MOLE 8 PART 1 BR3 5 0.498649 0.286687 0.114703 21.00000 0.04711 0.05384 = 0.03648 -0.00940 0.01056 -0.01192 PART 2 BR4 5 0.358126 0.229524 0.157035 31.00000 0.06017 0.07256 = 0.04197 0.01570 -0.00009 -0.00250 BR5 5 0.317275 0.289656 0.171862 41.00000 0.14254 0.15070 = 0.12611 0.03805 0.07182 0.07806 MOLE 9 same c101 > o101 C401 1 0.570671 0.239069 0.115632 -21.00000 0.05745 AFIX 33 H40A 2 0.606533 0.208254 0.097073 -21.00000 -1.50000 H40B 2 0.522032 0.207921 0.125745 -21.00000 -1.50000 H40C 2 0.611182 0.258244 0.141816 -21.00000 -1.50000 AFIX 0 C402 1 0.527210 0.306126 0.087837 -21.00000 0.12881 AFIX 23 H40D 2 0.575937 0.334148 0.074884 -21.00000 -1.20000 H40E 2 0.483013 0.286564 0.062646 -21.00000 -1.20000 AFIX 0 O401 3 0.482422 0.354914 0.113164 -21.00000 0.13297 AFIX 83 H401 2 0.437769 0.332442 0.122144 -21.00000 -1.50000 AFIX 0 PART 1 same c101 > o101 C501 1 0.359518 0.408751 0.200010 21.00000 0.07349 AFIX 33 H50A 2 0.350434 0.441079 0.225607 21.00000 -1.50000 H50B 2 0.315527 0.423112 0.173883 21.00000 -1.50000 H50C 2 0.422359 0.415217 0.192896 21.00000 -1.50000 AFIX 0 C502 1 0.344626 0.327692 0.211667 21.00000 0.06063 AFIX 23 H50D 2 0.389899 0.309226 0.236743 21.00000 -1.20000 H50E 2 0.281203 0.317518 0.217974 21.00000 -1.20000 AFIX 0 O501 3 0.360367 0.301334 0.171909 21.00000 0.02881 AFIX 83 H501 2 0.317109 0.272526 0.161471 21.00000 -1.50000 AFIX 0 HKLF 4 Covalent radii and connectivity table for 2009src1084 in P2(1)/c C 0.770 H 0.320 O 0.660 P 1.100 BR 1.140 LA 1.870 Br1 - La1 Br2 - La1 La1 - O3 O1 O4 O2 Br2 Br1 C1 - C6 C2 P1 C2 - C1 C3 C3 - C4 C2 C4 - C5 C3 C5 - C4 C6 C6 - C1 C5 C7 - C8 C12 P1 C8 - C9 C7 C9 - C10 C8 C10 - C11 C9 C11 - C10 C12 C12 - C7 C11 C13 - C14 C18 P1 C14 - C15 C13 C15 - C14 C16 C16 - C17 C15 C17 - C18 C16 C18 - C17 C13 O1 - P1 La1 P1 - O1 C13 C1 C7 C19 - C20 C24 P2 C20 - C21 C19 C21 - C22 C20 C22 - C21 C23 C23 - C22 C24 C24 - C23 C19 C25 - C30 C26 P2 C26 - C25 C27 C27 - C28 C26 C28 - C29 C27 C29 - C28 C30 C30 - C25 C29 C31 - C32 C36 P2 C32 - C31 C33 C33 - C34 C32 C34 - C33 C35 C35 - C34 C36 C36 - C35 C31 O2 - P2 La1 P2 - O2 C19 C31 C25 C37 - C38 C42 P3 C38 - C39 C37 C39 - C40 C38 C40 - C39 C41 C41 - C42 C40 C42 - C41 C37 C43 - C48 C44 P3 C44 - C43 C45 C45 - C46 C44 C46 - C45 C47 C47 - C46 C48 C48 - C47 C43 C49 - C50 C54 P3 C50 - C51 C49 C51 - C50 C52 C52 - C51 C53 C53 - C54 C52 C54 - C53 C49 O3 - P3 La1 P3 - O3 C49 C43 C37 C55 - C60 C56 P4 C56 - C57 C55 C57 - C58 C56 C58 - C57 C59 C59 - C58 C60 C60 - C59 C55 C61 - C66 C62 P4 C62 - C63 C61 C63 - C64 C62 C64 - C63 C65 C65 - C64 C66 C66 - C61 C65 C67 - C72 C68 P4 C68 - C67 C69 C69 - C68 C70 C70 - C71 C69 C71 - C70 C72 C72 - C67 C71 O4 - P4 La1 P4 - O4 C55 C61 C67 C101_a - C102_a C102_a - O101_a C101_a O101_a - C102_a C111_b - C112_b C112_b - O111_b C111_b O111_b - C112_b C201_a - C202_a C202_a - O201_a C201_a O201_a - C202_a C211 - C212 C212 - O211 C211 O211 - C212 C301_a - C302_a C302_a - O301_a C301_a O301_a - C302_a C311_b - C312_b C312_b - O311_b C311_b O311_b - C312_b Br3_a - no bonds found Br4_b - no bonds found Br5_b - no bonds found C401_b - C402_b C402_b - O401_b C401_b O401_b - C402_b C501_a - C502_a C502_a - O501_a C501_a O501_a - C502_a h k l Fo^2 Sigma Why rejected -6 0 1 3.36 0.80 observed but should be systematically absent -4 0 1 12.73 1.90 observed but should be systematically absent -4 0 1 12.09 2.18 observed but should be systematically absent -4 0 1 11.23 2.39 observed but should be systematically absent 3 0 1 10.94 2.44 observed but should be systematically absent 3 0 1 6.73 1.39 observed but should be systematically absent 9 0 1 13.26 2.88 observed but should be systematically absent -9 0 3 12.36 3.02 observed but should be systematically absent -9 0 3 9.36 1.71 observed but should be systematically absent -3 0 3 8.65 1.52 observed but should be systematically absent -3 0 3 7.30 1.63 observed but should be systematically absent -3 0 3 12.01 2.23 observed but should be systematically absent -2 0 3 2.87 0.62 observed but should be systematically absent -2 0 3 4.29 1.07 observed but should be systematically absent 4 0 3 3.67 0.70 observed but should be systematically absent 6 0 3 17.10 3.77 observed but should be systematically absent 6 0 3 14.66 3.35 observed but should be systematically absent 6 0 3 14.73 2.95 observed but should be systematically absent -4 0 5 23.74 2.86 observed but should be systematically absent -4 0 5 17.52 3.49 observed but should be systematically absent 2 0 5 9.36 2.19 observed but should be systematically absent 3 0 5 12.51 2.62 observed but should be systematically absent 3 0 5 14.91 2.24 observed but should be systematically absent 3 0 5 11.30 2.51 observed but should be systematically absent 3 0 5 12.42 2.93 observed but should be systematically absent 3 0 5 14.65 3.34 observed but should be systematically absent 4 0 5 14.32 2.74 observed but should be systematically absent 4 0 5 12.98 3.00 observed but should be systematically absent 4 0 5 16.15 3.39 observed but should be systematically absent 4 0 5 19.68 3.47 observed but should be systematically absent 4 0 5 15.07 3.55 observed but should be systematically absent 5 0 5 8.93 1.65 observed but should be systematically absent -3 0 7 11.32 2.42 observed but should be systematically absent -2 0 7 36.23 6.49 observed but should be systematically absent -2 0 7 35.62 4.38 observed but should be systematically absent -2 0 7 30.78 4.04 observed but should be systematically absent -2 0 7 42.47 3.88 observed but should be systematically absent -1 0 7 62.50 7.26 observed but should be systematically absent -1 0 7 49.30 7.41 observed but should be systematically absent -1 0 7 46.22 5.03 observed but should be systematically absent -1 0 7 42.63 7.76 observed but should be systematically absent 1 0 7 5.23 1.20 observed but should be systematically absent -8 0 9 10.74 2.66 observed but should be systematically absent -2 0 9 14.42 2.99 observed but should be systematically absent -2 0 9 18.60 3.41 observed but should be systematically absent 5 0 9 24.32 5.74 observed but should be systematically absent 5 0 9 10.87 2.19 observed but should be systematically absent 5 0 9 13.61 3.21 observed but should be systematically absent 5 0 9 20.19 4.22 observed but should be systematically absent -7 0 11 12.98 2.58 observed but should be systematically absent ** etc. ** 74278 Reflections read, of which 1751 rejected -19 =< h =< 18, -22 =< k =< 21, -38 =< l =< 38, Max. 2-theta = 54.97 55 Systematic absence violations 0 Inconsistent equivalents 16989 Unique reflections, of which 0 suppressed R(int) = 0.0721 R(sigma) = 0.0698 Friedel opposites merged Maximum memory for data reduction = 9946 / 169332 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 = 12635 / 1296699 wR2 = 0.1640 before cycle 1 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 1.7662 2.1000 -0.3338 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9959 2.1000 -0.1041 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0397 2.1000 -0.0603 0.0200 BUMP H22 H40D_b [ -x+2, y-1/2, -z+1/2 ] 2.0055 2.1000 -0.0945 0.0200 BUMP H50E_a H501_a 0.3399 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. -0.0923 0.0300 SIMU U33 Br3_a C402_b 0.0901 0.0300 SIMU U22 Br5_b C502_a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.086 0.000 0.000 0.084 0.000 0.000 0.000 0.000 0.055 0.000 0.000 GooF = S = 1.099; Restrained GooF = 1.122 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12299 0.00016 0.449 OSF 2 0.47178 0.00254 -0.076 FVAR 2 3 0.38374 0.00343 0.793 FVAR 3 4 0.14445 0.00388 -0.652 FVAR 4 5 0.29342 0.01220 -0.251 FVAR 5 6 0.85250 0.01218 0.218 FVAR 6 7 0.50658 0.01250 -1.688 FVAR 7 762 0.04810 0.00244 6.095 U11 C102_a 765 0.43804 0.00040 -4.378 z O101_a 766 0.12020 0.00443 10.726 U11 O101_a 780 0.16576 0.00746 4.155 U11 C201_a 802 0.07820 0.00507 -4.528 U11 C301_a 810 0.25498 0.00764 7.359 U11 O301_a 851 0.03163 0.00437 -5.913 U11 C401_b 863 0.02582 0.00626 -7.614 U11 C501_a 871 0.03954 0.00275 3.902 U11 O501_a Mean shift/esd = 0.241 Maximum = 10.726 for U11 O101_a Max. shift = 0.084 A for C111_b Max. dU = 0.056 for O301_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1590 before cycle 2 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 1.7513 2.1000 -0.3487 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0129 2.1000 -0.0871 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0071 2.1000 -0.0929 0.0200 BUMP H50E_a H501_a 0.3379 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. -0.0920 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.089 0.000 0.000 0.085 0.000 0.000 0.000 0.000 0.059 0.000 0.000 GooF = S = 1.064; Restrained GooF = 1.087 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.559 OSF 2 0.47287 0.00249 0.439 FVAR 2 3 0.38527 0.00351 0.433 FVAR 3 4 0.14139 0.00394 -0.778 FVAR 4 5 0.29827 0.01227 0.396 FVAR 5 6 0.86315 0.01198 0.889 FVAR 6 7 0.51452 0.01415 0.561 FVAR 7 762 0.05754 0.00303 3.110 U11 C102_a 766 0.17389 0.00734 7.318 U11 O101_a 810 0.29908 0.00997 4.424 U11 O301_a Mean shift/esd = 0.127 Maximum = 7.318 for U11 O101_a Max. shift = 0.107 A for O311_b Max. dU = 0.054 for O101_a Least-squares cycle 3 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1577 before cycle 3 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 1.7335 2.1000 -0.3665 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0373 2.1000 -0.0627 0.0200 BUMP H31C_b H311_b 2.0102 2.1000 -0.0898 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0090 2.1000 -0.0910 0.0200 BUMP H50E_a H501_a 0.9995 1.0000 -0.0005 0.0001 SUMP 0.3742 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2190 0.0600 SIMU O301_a C311_b -0.0935 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.095 0.000 0.000 0.094 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.055; Restrained GooF = 1.082 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.018 OSF 2 0.47465 0.00249 0.716 FVAR 2 3 0.38539 0.00359 0.035 FVAR 3 4 0.13985 0.00400 -0.385 FVAR 4 5 0.30506 0.01250 0.544 FVAR 5 6 0.86781 0.01226 0.380 FVAR 6 7 0.52934 0.01529 0.969 FVAR 7 Mean shift/esd = 0.073 Maximum = -1.850 for z C301_a Max. shift = 0.133 A for O311_b Max. dU = 0.008 for C201_a Least-squares cycle 4 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1576 before cycle 4 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 1.7609 2.1000 -0.3391 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0072 2.1000 -0.0928 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9696 2.1000 -0.1304 0.0200 BUMP H31A_b H40B_b 2.0057 2.1000 -0.0943 0.0200 BUMP H50E_a H501_a 0.0642 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4019 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2205 0.0600 SIMU O301_a C311_b -0.0946 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 21. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.086 0.000 0.000 0.101 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.054; Restrained GooF = 1.082 for 182 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.011 OSF 2 0.47584 0.00249 0.480 FVAR 2 3 0.38535 0.00361 -0.011 FVAR 3 4 0.13882 0.00400 -0.258 FVAR 4 5 0.30613 0.01257 0.085 FVAR 5 6 0.87655 0.01245 0.702 FVAR 6 7 0.53056 0.01537 0.080 FVAR 7 Mean shift/esd = 0.046 Maximum = -1.713 for x O311_b Max. shift = 0.151 A for H311_b Max. dU = 0.009 for O101_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 5 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 1.7620 2.1000 -0.3380 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0029 2.1000 -0.0971 0.0200 BUMP H31C_b H311_b 2.0080 2.1000 -0.0920 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0400 2.1000 -0.0600 0.0200 BUMP H31D_b H40B_b 2.0041 2.1000 -0.0959 0.0200 BUMP H50E_a H501_a 0.0672 0.0200 SAME/SADI C212 O211 C502_a O501_a 0.4101 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2274 0.0600 SIMU O301_a C311_b -0.0943 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.089 0.000 0.000 0.103 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.082 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 -0.016 OSF 2 0.47702 0.00249 0.472 FVAR 2 3 0.38525 0.00364 -0.030 FVAR 3 4 0.13774 0.00402 -0.269 FVAR 4 5 0.30668 0.01261 0.044 FVAR 5 6 0.87906 0.01204 0.208 FVAR 6 7 0.53171 0.01557 0.074 FVAR 7 Mean shift/esd = 0.044 Maximum = 2.192 for y C311_b Max. shift = 0.239 A for C312_b Max. dU = 0.007 for O311_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 6 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 1.7743 2.1000 -0.3257 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.8918 2.1000 -0.2082 0.0200 BUMP H32 H31E_b 2.0098 2.1000 -0.0902 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.8016 2.1000 -0.2984 0.0200 BUMP H31A_b H40B_b 2.0015 2.1000 -0.0985 0.0200 BUMP H50E_a H501_a 0.0700 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4145 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2256 0.0600 SIMU O301_a C311_b -0.0937 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.115 0.000 0.000 0.104 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.091 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.005 OSF 2 0.47756 0.00251 0.216 FVAR 2 3 0.38522 0.00369 -0.007 FVAR 3 4 0.13719 0.00407 -0.133 FVAR 4 5 0.30783 0.01271 0.091 FVAR 5 6 0.88270 0.01224 0.298 FVAR 6 7 0.53123 0.01573 -0.030 FVAR 7 811 0.46149 0.00503 -3.281 x C311_b Mean shift/esd = 0.045 Maximum = -3.281 for x C311_b Max. shift = 0.276 A for C311_b Max. dU = 0.013 for O311_b Least-squares cycle 7 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 7 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 1.7699 2.1000 -0.3301 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.1979 3.3000 -0.1021 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 1.9784 2.1000 -0.1216 0.0200 BUMP H32 H31E_b 1.9351 2.1000 -0.1649 0.0200 BUMP H31C_b H311_b 2.0096 2.1000 -0.0904 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0347 2.1000 -0.0653 0.0200 BUMP H31D_b H40B_b 2.0006 2.1000 -0.0994 0.0200 BUMP H50E_a H501_a 0.1091 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0761 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4172 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2306 0.0600 SIMU O301_a C311_b -0.0934 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 22. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.093 0.000 0.000 0.108 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.090 for 183 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 -0.026 OSF 2 0.47834 0.00250 0.311 FVAR 2 3 0.38533 0.00371 0.029 FVAR 3 4 0.13630 0.00408 -0.219 FVAR 4 5 0.30662 0.01269 -0.096 FVAR 5 6 0.87850 0.01174 -0.358 FVAR 6 7 0.53194 0.01581 0.045 FVAR 7 814 0.47543 0.00221 5.631 x C312_b 816 0.20832 0.00105 3.243 z C312_b 819 0.24746 0.00164 4.066 z O311_b Mean shift/esd = 0.049 Maximum = 5.631 for x C312_b Max. shift = 0.275 A for O311_b Max. dU =-0.013 for O311_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 8 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 1.7805 2.1000 -0.3195 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9807 2.1000 -0.1193 0.0200 BUMP H31C_b H311_b 2.0063 2.1000 -0.0937 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9988 2.1000 -0.1012 0.0200 BUMP H50E_a H501_a 0.0686 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0733 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4192 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2304 0.0600 SIMU O301_a C311_b -0.0933 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.085 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.083 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.030 OSF 2 0.47891 0.00249 0.229 FVAR 2 3 0.38538 0.00370 0.014 FVAR 3 4 0.13569 0.00406 -0.151 FVAR 4 5 0.30624 0.01262 -0.030 FVAR 5 6 0.87855 0.01175 0.004 FVAR 6 7 0.53177 0.01570 -0.010 FVAR 7 Mean shift/esd = 0.025 Maximum = -1.663 for x O311_b Max. shift = 0.162 A for C312_b Max. dU = 0.003 for O311_b Least-squares cycle 9 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 9 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 1.7804 2.1000 -0.3196 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0109 2.1000 -0.0891 0.0200 BUMP H32 H31E_b 2.0067 2.1000 -0.0933 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0293 2.1000 -0.0707 0.0200 BUMP H31A_b H40B_b 1.9991 2.1000 -0.1009 0.0200 BUMP H50E_a H501_a 0.0734 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4204 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2312 0.0600 SIMU O301_a C311_b -0.0931 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.082 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.033 OSF 2 0.47933 0.00249 0.171 FVAR 2 3 0.38534 0.00370 -0.010 FVAR 3 4 0.13533 0.00406 -0.088 FVAR 4 5 0.30700 0.01261 0.060 FVAR 5 6 0.88035 0.01179 0.153 FVAR 6 7 0.53179 0.01574 0.001 FVAR 7 Mean shift/esd = 0.021 Maximum = -1.614 for z C312_b Max. shift = 0.153 A for C312_b Max. dU = 0.010 for O311_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 10 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 1.7809 2.1000 -0.3191 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.2210 3.3000 -0.0790 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 2.0364 2.1000 -0.0636 0.0200 BUMP H31C_b H311_b 2.0079 2.1000 -0.0921 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0136 2.1000 -0.0864 0.0200 BUMP H31D_b H40B_b 1.9988 2.1000 -0.1012 0.0200 BUMP H50E_a H501_a 0.0739 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4214 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2316 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.085 0.000 0.000 0.105 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.054; Restrained GooF = 1.083 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.007 OSF 2 0.47965 0.00249 0.127 FVAR 2 3 0.38515 0.00370 -0.052 FVAR 3 4 0.13522 0.00406 -0.027 FVAR 4 5 0.30701 0.01260 0.000 FVAR 5 6 0.88281 0.01181 0.208 FVAR 6 7 0.53216 0.01577 0.024 FVAR 7 Mean shift/esd = 0.028 Maximum = 1.944 for y C311_b Max. shift = 0.250 A for C312_b Max. dU =-0.003 for O301_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 11 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 1.7859 2.1000 -0.3141 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.8455 2.1000 -0.2545 0.0200 BUMP H32 H31E_b 2.0098 2.1000 -0.0902 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.8162 2.1000 -0.2838 0.0200 BUMP H31A_b H40B_b 1.9993 2.1000 -0.1007 0.0200 BUMP H50E_a H501_a 0.0812 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0745 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4239 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2285 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 21. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.114 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.094 for 182 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.007 OSF 2 0.47967 0.00251 0.011 FVAR 2 3 0.38511 0.00375 -0.010 FVAR 3 4 0.13519 0.00411 -0.008 FVAR 4 5 0.30788 0.01273 0.069 FVAR 5 6 0.88358 0.01221 0.063 FVAR 6 7 0.53207 0.01592 -0.006 FVAR 7 813 0.17510 0.00111 3.300 z C311_b Mean shift/esd = 0.037 Maximum = 3.300 for z C311_b Max. shift = 0.329 A for H311_b Max. dU = 0.002 for O301_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 12 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 1.7785 2.1000 -0.3215 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9366 2.1000 -0.1634 0.0200 BUMP H32 H31E_b 1.9396 2.1000 -0.1604 0.0200 BUMP H31C_b H311_b 2.0077 2.1000 -0.0923 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0005 2.1000 -0.0995 0.0200 BUMP H50E_a H501_a 0.1070 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0998 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4195 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2311 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 22. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.093 0.000 0.000 0.109 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.090 for 183 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.010 OSF 2 0.47983 0.00250 0.064 FVAR 2 3 0.38525 0.00374 0.037 FVAR 3 4 0.13488 0.00410 -0.075 FVAR 4 5 0.30648 0.01269 -0.110 FVAR 5 6 0.87868 0.01198 -0.409 FVAR 6 7 0.53294 0.01589 0.055 FVAR 7 814 0.47561 0.00232 6.722 x C312_b 816 0.20759 0.00114 3.303 z C312_b 819 0.24811 0.00169 4.829 z O311_b Mean shift/esd = 0.046 Maximum = 6.722 for x C312_b Max. shift = 0.354 A for O311_b Max. dU =-0.017 for O311_b Least-squares cycle 13 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 13 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 1.7832 2.1000 -0.3168 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9520 2.1000 -0.1480 0.0200 BUMP H31C_b H311_b 2.0058 2.1000 -0.0942 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9994 2.1000 -0.1006 0.0200 BUMP H50E_a H501_a 0.0606 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.1020 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4219 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2318 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.088 0.000 0.000 0.108 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.085 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.013 OSF 2 0.48004 0.00249 0.083 FVAR 2 3 0.38531 0.00372 0.017 FVAR 3 4 0.13462 0.00408 -0.064 FVAR 4 5 0.30630 0.01264 -0.014 FVAR 5 6 0.87952 0.01174 0.071 FVAR 6 7 0.53304 0.01579 0.006 FVAR 7 Mean shift/esd = 0.021 Maximum = -2.351 for x O311_b Max. shift = 0.211 A for O311_b Max. dU = 0.006 for O311_b Least-squares cycle 14 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 14 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 1.7841 2.1000 -0.3159 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0069 2.1000 -0.0931 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0376 2.1000 -0.0624 0.0200 BUMP H31A_b H40B_b 1.9993 2.1000 -0.1007 0.0200 BUMP H50E_a H501_a 0.0748 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4230 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2317 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.081 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.082 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.022 OSF 2 0.48009 0.00248 0.020 FVAR 2 3 0.38528 0.00371 -0.008 FVAR 3 4 0.13462 0.00407 0.001 FVAR 4 5 0.30679 0.01261 0.038 FVAR 5 6 0.88162 0.01166 0.180 FVAR 6 7 0.53311 0.01575 0.004 FVAR 7 Mean shift/esd = 0.015 Maximum = -1.187 for y C311_b Max. shift = 0.082 A for C312_b Max. dU = 0.020 for O311_b Least-squares cycle 15 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 15 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 1.7808 2.1000 -0.3192 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0083 2.1000 -0.0917 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0001 2.1000 -0.0999 0.0200 BUMP H50E_a H501_a 0.0747 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4226 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2336 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.082 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.082 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.003 OSF 2 0.48017 0.00248 0.031 FVAR 2 3 0.38512 0.00371 -0.045 FVAR 3 4 0.13470 0.00407 0.018 FVAR 4 5 0.30715 0.01259 0.029 FVAR 5 6 0.88339 0.01183 0.150 FVAR 6 7 0.53344 0.01574 0.021 FVAR 7 Mean shift/esd = 0.028 Maximum = 2.433 for y C311_b Max. shift = 0.265 A for H31C_b Max. dU =-0.005 for O301_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 16 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 1.7841 2.1000 -0.3159 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.8571 2.1000 -0.2429 0.0200 BUMP H32 H31E_b 2.0101 2.1000 -0.0899 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.7624 2.1000 -0.3376 0.0200 BUMP H31A_b H40B_b 2.0000 2.1000 -0.1000 0.0200 BUMP H50E_a H501_a 0.0640 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.0755 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4244 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2281 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.125 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.095 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.043 OSF 2 0.47998 0.00251 -0.075 FVAR 2 3 0.38511 0.00376 -0.002 FVAR 3 4 0.13493 0.00412 0.057 FVAR 4 5 0.30789 0.01275 0.058 FVAR 5 6 0.88703 0.01237 0.295 FVAR 6 7 0.53264 0.01591 -0.050 FVAR 7 Mean shift/esd = 0.035 Maximum = -2.951 for x C311_b Max. shift = 0.333 A for O311_b Max. dU =-0.004 for O311_b Least-squares cycle 17 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 17 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 1.7771 2.1000 -0.3229 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.1813 3.3000 -0.1187 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 1.9694 2.1000 -0.1306 0.0200 BUMP H32 H31E_b 1.9417 2.1000 -0.1583 0.0200 BUMP H31C_b H311_b 2.0101 2.1000 -0.0899 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0303 2.1000 -0.0697 0.0200 BUMP H31D_b H40B_b 2.0004 2.1000 -0.0996 0.0200 BUMP H50E_a H501_a 0.1375 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1073 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4228 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2319 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 23. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.091 0.000 0.000 0.114 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.094 for 184 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.010 OSF 2 0.47999 0.00251 0.003 FVAR 2 3 0.38526 0.00376 0.041 FVAR 3 4 0.13479 0.00412 -0.033 FVAR 4 5 0.30606 0.01274 -0.144 FVAR 5 6 0.88586 0.01162 -0.101 FVAR 6 7 0.53308 0.01593 0.027 FVAR 7 813 0.17837 0.00112 3.557 z C311_b 814 0.47537 0.00237 5.956 x C312_b 816 0.20843 0.00112 3.670 z C312_b 819 0.24886 0.00154 5.744 z O311_b Mean shift/esd = 0.047 Maximum = 5.956 for x C312_b Max. shift = 0.381 A for H311_b Max. dU =-0.021 for O311_b Least-squares cycle 18 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 18 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 1.7813 2.1000 -0.3187 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9384 2.1000 -0.1616 0.0200 BUMP H31C_b H311_b 2.0070 2.1000 -0.0930 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9992 2.1000 -0.1008 0.0200 BUMP H50E_a H501_a 0.0843 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1212 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4239 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2325 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.090 0.000 0.000 0.112 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.088 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.016 OSF 2 0.48014 0.00250 0.062 FVAR 2 3 0.38523 0.00374 -0.009 FVAR 3 4 0.13459 0.00410 -0.050 FVAR 4 5 0.30654 0.01268 0.037 FVAR 5 6 0.88183 0.01145 -0.353 FVAR 6 7 0.53347 0.01583 0.024 FVAR 7 811 0.47473 0.00483 3.485 x C311_b 813 0.16979 0.00217 -3.955 z C311_b Mean shift/esd = 0.036 Maximum = -3.955 for z C311_b Max. shift = 0.459 A for H31C_b Max. dU = 0.009 for O311_b Least-squares cycle 19 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 19 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 1.7857 2.1000 -0.3143 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0149 2.1000 -0.0851 0.0200 BUMP H70 H31B_b [ -x+1, y+1/2, -z+1/2 ] 2.0295 2.1000 -0.0705 0.0200 BUMP H32 H31E_b 3.2393 3.3000 -0.0607 0.0200 BUMP C311_b C401_b 2.0088 2.1000 -0.0912 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.5119 2.1000 -0.5881 0.0200 BUMP H31A_b H40B_b 1.9997 2.1000 -0.1003 0.0200 BUMP H50E_a H501_a 0.0962 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0950 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4255 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2289 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 21. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.152 0.000 0.000 0.113 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.112 for 182 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00016 -0.034 OSF 2 0.48012 0.00255 -0.009 FVAR 2 3 0.38511 0.00382 -0.033 FVAR 3 4 0.13469 0.00418 0.024 FVAR 4 5 0.30824 0.01294 0.132 FVAR 5 6 0.86907 0.01268 -1.006 FVAR 6 7 0.53365 0.01615 0.011 FVAR 7 812 0.09754 0.00276 -4.132 y C311_b Mean shift/esd = 0.043 Maximum = -4.132 for y C311_b Max. shift = 0.385 A for O311_b Max. dU = 0.009 for O311_b Least-squares cycle 20 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 20 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 1.7753 2.1000 -0.3247 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0117 2.1000 -0.0883 0.0200 BUMP H31C_b H311_b 2.0147 2.1000 -0.0853 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.6971 2.1000 -0.4029 0.0200 BUMP H31A_b H40B_b 2.0019 2.1000 -0.0981 0.0200 BUMP H50E_a H501_a 0.1005 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4181 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2290 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 22. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.117 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.094 for 183 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.026 OSF 2 0.48000 0.00251 -0.049 FVAR 2 3 0.38524 0.00376 0.037 FVAR 3 4 0.13468 0.00412 -0.003 FVAR 4 5 0.30674 0.01273 -0.118 FVAR 5 6 0.87745 0.01313 0.639 FVAR 6 7 0.53300 0.01588 -0.041 FVAR 7 811 0.46167 0.00437 -4.039 x C311_b 812 0.08634 0.00213 -5.264 y C311_b 813 0.17791 0.00095 6.429 z C311_b 819 0.24663 0.00147 3.258 z O311_b Mean shift/esd = 0.052 Maximum = 6.429 for z C311_b Max. shift = 0.390 A for C311_b Max. dU =-0.028 for O311_b Least-squares cycle 21 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 21 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 1.7761 2.1000 -0.3239 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.2133 3.3000 -0.0867 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 1.8348 2.1000 -0.2652 0.0200 BUMP H31C_b H311_b 2.0116 2.1000 -0.0884 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0007 2.1000 -0.0993 0.0200 BUMP H50E_a H501_a 0.0737 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.1429 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4199 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2352 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.102 0.000 0.000 0.109 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.093 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.008 OSF 2 0.48007 0.00251 0.030 FVAR 2 3 0.38538 0.00375 0.037 FVAR 3 4 0.13449 0.00411 -0.044 FVAR 4 5 0.30612 0.01272 -0.049 FVAR 5 6 0.88451 0.01174 0.601 FVAR 6 7 0.53328 0.01588 0.018 FVAR 7 817 0.50650 0.00529 -3.059 x O311_b Mean shift/esd = 0.033 Maximum = -3.059 for x O311_b Max. shift = 0.275 A for C311_b Max. dU =-0.003 for O301_a Least-squares cycle 22 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 22 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 1.7855 2.1000 -0.3145 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0202 2.1000 -0.0798 0.0200 BUMP H32 H31E_b 2.0103 2.1000 -0.0897 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.8179 2.1000 -0.2821 0.0200 BUMP H31A_b H40B_b 1.9999 2.1000 -0.1001 0.0200 BUMP H50E_a H501_a 0.0930 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0765 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4235 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2303 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 21. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.101 0.000 0.000 0.108 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.090 for 182 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.009 OSF 2 0.48006 0.00250 -0.003 FVAR 2 3 0.38552 0.00374 0.035 FVAR 3 4 0.13440 0.00410 -0.023 FVAR 4 5 0.30554 0.01269 -0.046 FVAR 5 6 0.88179 0.01172 -0.232 FVAR 6 7 0.53349 0.01580 0.013 FVAR 7 813 0.17711 0.00108 3.416 z C311_b Mean shift/esd = 0.029 Maximum = 3.416 for z C311_b Max. shift = 0.156 A for O311_b Max. dU = 0.026 for O311_b Least-squares cycle 23 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 23 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 1.7796 2.1000 -0.3204 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0074 2.1000 -0.0926 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9721 2.1000 -0.1279 0.0200 BUMP H31A_b H40B_b 2.0001 2.1000 -0.0999 0.0200 BUMP H50E_a H501_a 0.0651 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.0758 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4235 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2321 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.087 0.000 0.000 0.109 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.084 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.016 OSF 2 0.47992 0.00249 -0.059 FVAR 2 3 0.38537 0.00372 -0.038 FVAR 3 4 0.13469 0.00408 0.071 FVAR 4 5 0.30595 0.01263 0.032 FVAR 5 6 0.88280 0.01166 0.086 FVAR 6 7 0.53320 0.01573 -0.018 FVAR 7 813 0.18117 0.00112 3.631 z C311_b 817 0.53189 0.00946 3.072 x O311_b Mean shift/esd = 0.030 Maximum = 3.631 for z C311_b Max. shift = 0.433 A for O311_b Max. dU = 0.020 for O311_b Least-squares cycle 24 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 24 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 1.7771 2.1000 -0.3229 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9278 2.1000 -0.1722 0.0200 BUMP H32 H31E_b 1.9280 2.1000 -0.1720 0.0200 BUMP H31C_b H311_b 2.0074 2.1000 -0.0926 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0000 2.1000 -0.1000 0.0200 BUMP H50E_a H501_a 0.1439 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4205 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2366 0.0600 SIMU O301_a C311_b -0.0928 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.098 0.000 0.000 0.110 0.000 0.000 0.000 0.000 0.065 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.090 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.003 OSF 2 0.47997 0.00250 0.022 FVAR 2 3 0.38536 0.00375 -0.003 FVAR 3 4 0.13464 0.00411 -0.013 FVAR 4 5 0.30665 0.01270 0.055 FVAR 5 6 0.87711 0.01187 -0.480 FVAR 6 7 0.53352 0.01583 0.020 FVAR 7 Mean shift/esd = 0.022 Maximum = -1.689 for y C311_b Max. shift = 0.172 A for C312_b Max. dU =-0.021 for O311_b Least-squares cycle 25 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 25 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 1.7775 2.1000 -0.3225 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.2343 3.3000 -0.0657 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 1.9407 2.1000 -0.1593 0.0200 BUMP H31C_b H311_b 2.0066 2.1000 -0.0934 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9999 2.1000 -0.1001 0.0200 BUMP H50E_a H501_a 0.1113 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2336 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.090 0.000 0.000 0.108 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.085 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.016 OSF 2 0.48012 0.00249 0.058 FVAR 2 3 0.38531 0.00373 -0.014 FVAR 3 4 0.13455 0.00409 -0.022 FVAR 4 5 0.30745 0.01263 0.063 FVAR 5 6 0.87367 0.01179 -0.291 FVAR 6 7 0.53351 0.01575 -0.001 FVAR 7 812 0.10324 0.00463 3.046 y C311_b 813 0.16922 0.00197 -4.529 z C311_b Mean shift/esd = 0.039 Maximum = -4.529 for z C311_b Max. shift = 0.430 A for C311_b Max. dU =-0.015 for O311_b Least-squares cycle 26 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 26 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 1.7811 2.1000 -0.3189 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9994 2.1000 -0.1006 0.0200 BUMP H70 H31B_b [ -x+1, y+1/2, -z+1/2 ] 2.0097 2.1000 -0.0903 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.5953 2.1000 -0.5047 0.0200 BUMP H31A_b H40B_b 2.0005 2.1000 -0.0995 0.0200 BUMP H50E_a H501_a 0.0921 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0754 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4231 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2262 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 21. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.137 0.000 0.000 0.111 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.104 for 182 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00016 0.005 OSF 2 0.47999 0.00253 -0.050 FVAR 2 3 0.38532 0.00379 0.003 FVAR 3 4 0.13467 0.00415 0.029 FVAR 4 5 0.30714 0.01284 -0.024 FVAR 5 6 0.88380 0.01275 0.794 FVAR 6 7 0.53299 0.01599 -0.032 FVAR 7 811 0.45681 0.00476 -3.646 x C311_b 813 0.17595 0.00089 7.539 z C311_b Mean shift/esd = 0.048 Maximum = 7.539 for z C311_b Max. shift = 0.353 A for C311_b Max. dU = 0.005 for O301_a Least-squares cycle 27 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1573 before cycle 27 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 1.7734 2.1000 -0.3266 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9949 2.1000 -0.1051 0.0200 BUMP H31C_b H311_b 2.0063 2.1000 -0.0937 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9113 2.1000 -0.1887 0.0200 BUMP H31A_b H40B_b 2.0009 2.1000 -0.0991 0.0200 BUMP H50E_a H501_a 0.1184 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0767 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4187 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2310 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.095 0.000 0.000 0.113 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.090 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 0.031 OSF 2 0.48001 0.00250 0.008 FVAR 2 3 0.38530 0.00375 -0.005 FVAR 3 4 0.13466 0.00410 -0.002 FVAR 4 5 0.30540 0.01271 -0.137 FVAR 5 6 0.87663 0.01175 -0.610 FVAR 6 7 0.53349 0.01582 0.032 FVAR 7 813 0.18121 0.00097 5.416 z C311_b 819 0.25173 0.00146 4.006 z O311_b Mean shift/esd = 0.036 Maximum = 5.416 for z C311_b Max. shift = 0.233 A for H311_b Max. dU =-0.002 for O101_a Least-squares cycle 28 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 28 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 1.7768 2.1000 -0.3232 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9613 2.1000 -0.1387 0.0200 BUMP H31C_b H311_b 2.0054 2.1000 -0.0946 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 2.0000 2.1000 -0.1000 0.0200 BUMP H50E_a H501_a 0.0614 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.1065 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4197 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2307 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.089 0.000 0.000 0.111 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.086 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.032 OSF 2 0.48014 0.00249 0.053 FVAR 2 3 0.38536 0.00373 0.014 FVAR 3 4 0.13447 0.00409 -0.046 FVAR 4 5 0.30644 0.01266 0.082 FVAR 5 6 0.87774 0.01159 0.096 FVAR 6 7 0.53348 0.01574 -0.001 FVAR 7 812 0.10746 0.00460 3.650 y C311_b 813 0.17162 0.00191 -5.018 z C311_b Mean shift/esd = 0.041 Maximum = -5.018 for z C311_b Max. shift = 0.473 A for H31A_b Max. dU = 0.005 for O311_b Least-squares cycle 29 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1573 before cycle 29 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 1.7849 2.1000 -0.3151 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0094 2.1000 -0.0906 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.5585 2.1000 -0.5415 0.0200 BUMP H31A_b H40B_b 2.0001 2.1000 -0.0998 0.0200 BUMP H50E_a H501_a 0.0835 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0990 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4227 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2261 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.145 0.000 0.000 0.114 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.107 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00016 0.052 OSF 2 0.47986 0.00254 -0.110 FVAR 2 3 0.38528 0.00380 -0.020 FVAR 3 4 0.13483 0.00416 0.086 FVAR 4 5 0.30644 0.01287 0.000 FVAR 5 6 0.88024 0.01257 0.199 FVAR 6 7 0.53260 0.01603 -0.055 FVAR 7 811 0.44348 0.00520 -5.529 x C311_b 813 0.17592 0.00082 5.247 z C311_b Mean shift/esd = 0.047 Maximum = -5.529 for x C311_b Max. shift = 0.461 A for C311_b Max. dU = 0.005 for O301_a Least-squares cycle 30 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1573 before cycle 30 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 1.7736 2.1000 -0.3264 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 3.2081 3.3000 -0.0919 0.0200 BUMP C70 C311_b [ -x+1, y+1/2, -z+1/2 ] 1.9857 2.1000 -0.1143 0.0200 BUMP H31C_b H311_b 2.0087 2.1000 -0.0913 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9420 2.1000 -0.1580 0.0200 BUMP H31A_b H40B_b 2.0003 2.1000 -0.0997 0.0200 BUMP H50E_a H501_a 0.1452 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0954 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4209 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2331 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.094 0.000 0.000 0.119 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.095 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 -0.001 OSF 2 0.47991 0.00252 0.020 FVAR 2 3 0.38522 0.00377 -0.016 FVAR 3 4 0.13481 0.00413 -0.004 FVAR 4 5 0.30551 0.01276 -0.073 FVAR 5 6 0.87732 0.01150 -0.254 FVAR 6 7 0.53341 0.01591 0.051 FVAR 7 813 0.18210 0.00094 6.607 z C311_b 819 0.25112 0.00128 5.054 z O311_b Mean shift/esd = 0.042 Maximum = 6.607 for z C311_b Max. shift = 0.246 A for C311_b Max. dU =-0.008 for O311_b Least-squares cycle 31 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 31 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 1.7771 2.1000 -0.3229 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9051 2.1000 -0.1949 0.0200 BUMP H31C_b H311_b 2.0039 2.1000 -0.0961 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9993 2.1000 -0.1007 0.0200 BUMP H50E_a H501_a 0.0834 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1005 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4198 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2306 0.0600 SIMU O301_a C311_b -0.0929 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.092 0.000 0.000 0.110 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.088 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.027 OSF 2 0.48007 0.00250 0.063 FVAR 2 3 0.38526 0.00374 0.013 FVAR 3 4 0.13463 0.00410 -0.044 FVAR 4 5 0.30644 0.01268 0.074 FVAR 5 6 0.88026 0.01156 0.254 FVAR 6 7 0.53351 0.01578 0.006 FVAR 7 811 0.46619 0.00431 4.112 x C311_b 813 0.17279 0.00187 -4.972 z C311_b Mean shift/esd = 0.038 Maximum = -4.972 for z C311_b Max. shift = 0.460 A for H31A_b Max. dU = 0.003 for O311_b Least-squares cycle 32 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1573 before cycle 32 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 1.7824 2.1000 -0.3176 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0077 2.1000 -0.0923 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.6523 2.1000 -0.4477 0.0200 BUMP H31A_b H40B_b 1.9997 2.1000 -0.1003 0.0200 BUMP H50E_a H501_a 0.0754 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.0776 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4219 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2300 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.135 0.000 0.000 0.111 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.097 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.038 OSF 2 0.47977 0.00252 -0.118 FVAR 2 3 0.38516 0.00377 -0.027 FVAR 3 4 0.13504 0.00413 0.100 FVAR 4 5 0.30581 0.01278 -0.050 FVAR 5 6 0.87609 0.01236 -0.337 FVAR 6 7 0.53341 0.01591 -0.006 FVAR 7 811 0.44851 0.00549 -3.218 x C311_b Mean shift/esd = 0.034 Maximum = -3.218 for x C311_b Max. shift = 0.345 A for C311_b Max. dU = 0.008 for O311_b Least-squares cycle 33 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1573 before cycle 33 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 1.7746 2.1000 -0.3254 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9954 2.1000 -0.1046 0.0200 BUMP H31C_b H311_b 2.0073 2.1000 -0.0927 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9002 2.1000 -0.1998 0.0200 BUMP H31A_b H40B_b 2.0003 2.1000 -0.0997 0.0200 BUMP H50E_a H501_a 0.1069 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1346 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4205 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2329 0.0600 SIMU O301_a C311_b -0.0928 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.098 0.000 0.000 0.117 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.093 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.012 OSF 2 0.47983 0.00251 0.023 FVAR 2 3 0.38515 0.00376 -0.004 FVAR 3 4 0.13499 0.00412 -0.013 FVAR 4 5 0.30533 0.01275 -0.037 FVAR 5 6 0.86692 0.01149 -0.798 FVAR 6 7 0.53393 0.01587 0.033 FVAR 7 Mean shift/esd = 0.030 Maximum = -2.567 for y C311_b Max. shift = 0.208 A for O311_b Max. dU =-0.001 for O101_a Least-squares cycle 34 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 34 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 1.7758 2.1000 -0.3242 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.9673 2.1000 -0.1327 0.0200 BUMP H31C_b H311_b 2.0028 2.1000 -0.0972 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9995 2.1000 -0.1005 0.0200 BUMP H50E_a H501_a 0.0793 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1457 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4195 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2316 0.0600 SIMU O301_a C311_b -0.0928 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.091 0.000 0.000 0.115 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.090 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.036 OSF 2 0.48000 0.00250 0.066 FVAR 2 3 0.38515 0.00375 0.001 FVAR 3 4 0.13482 0.00411 -0.040 FVAR 4 5 0.30616 0.01271 0.065 FVAR 5 6 0.87058 0.01162 0.315 FVAR 6 7 0.53388 0.01581 -0.003 FVAR 7 811 0.47114 0.00485 4.270 x C311_b 812 0.11352 0.00463 3.447 y C311_b 813 0.17441 0.00227 -3.253 z C311_b Mean shift/esd = 0.039 Maximum = 4.270 for x C311_b Max. shift = 0.488 A for C311_b Max. dU = 0.003 for O311_b Least-squares cycle 35 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1572 before cycle 35 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 1.7827 2.1000 -0.3173 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0078 2.1000 -0.0922 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.5213 2.1000 -0.5787 0.0200 BUMP H31A_b H40B_b 2.0001 2.1000 -0.0999 0.0200 BUMP H50E_a H501_a 0.0957 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.1139 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4214 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2307 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.156 0.000 0.000 0.116 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.111 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00016 0.030 OSF 2 0.47982 0.00255 -0.068 FVAR 2 3 0.38492 0.00382 -0.060 FVAR 3 4 0.13522 0.00418 0.097 FVAR 4 5 0.30674 0.01293 0.045 FVAR 5 6 0.86323 0.01270 -0.579 FVAR 6 7 0.53327 0.01608 -0.038 FVAR 7 811 0.44792 0.00503 -4.616 x C311_b 819 0.23946 0.00244 -4.500 z O311_b Mean shift/esd = 0.040 Maximum = -4.616 for x C311_b Max. shift = 0.380 A for H311_b Max. dU =-0.004 for C301_a Least-squares cycle 36 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1572 before cycle 36 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 1.7766 2.1000 -0.3234 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.8835 2.1000 -0.2165 0.0200 BUMP H31C_b H311_b 2.0091 2.1000 -0.0909 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.7206 2.1000 -0.3794 0.0200 BUMP H31A_b H40B_b 1.9995 2.1000 -0.1005 0.0200 BUMP H50E_a H501_a 0.0958 0.0200 SAME/SADI C501_a C502_a C311_b C312_b etc. 0.0856 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4198 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2359 0.0600 SIMU O301_a C311_b -0.0924 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.127 0.000 0.000 0.109 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.051; Restrained GooF = 1.097 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12309 0.00015 0.055 OSF 2 0.47981 0.00252 -0.005 FVAR 2 3 0.38493 0.00377 0.002 FVAR 3 4 0.13522 0.00414 0.000 FVAR 4 5 0.30400 0.01276 -0.214 FVAR 5 6 0.86130 0.01185 -0.163 FVAR 6 7 0.53405 0.01592 0.049 FVAR 7 812 0.10402 0.00293 -3.175 y C311_b 813 0.17996 0.00096 7.165 z C311_b 819 0.24887 0.00135 6.963 z O311_b Mean shift/esd = 0.050 Maximum = 7.165 for z C311_b Max. shift = 0.350 A for O311_b Max. dU =-0.012 for O311_b Least-squares cycle 37 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 37 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 1.7769 2.1000 -0.3231 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 1.8975 2.1000 -0.2025 0.0200 BUMP H31C_b H311_b 2.0025 2.1000 -0.0975 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9989 2.1000 -0.1011 0.0200 BUMP H50E_a H501_a 0.1012 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4193 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2278 0.0600 SIMU O301_a C311_b -0.0927 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 20. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.094 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.086 for 181 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 -0.058 OSF 2 0.47994 0.00249 0.052 FVAR 2 3 0.38515 0.00373 0.057 FVAR 3 4 0.13488 0.00409 -0.083 FVAR 4 5 0.30455 0.01265 0.044 FVAR 5 6 0.86736 0.01135 0.534 FVAR 6 7 0.53412 0.01577 0.004 FVAR 7 819 0.25454 0.00107 5.283 z O311_b Mean shift/esd = 0.038 Maximum = 5.283 for z O311_b Max. shift = 0.230 A for O311_b Max. dU = 0.007 for O311_b Least-squares cycle 38 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1575 before cycle 38 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 1.7773 2.1000 -0.3227 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0014 2.1000 -0.0986 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9993 2.1000 -0.1007 0.0200 BUMP H50E_a H501_a 0.0844 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4212 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2276 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.086 0.000 0.000 0.111 0.000 0.000 0.000 0.000 0.063 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.084 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.063 OSF 2 0.47994 0.00249 -0.003 FVAR 2 3 0.38507 0.00372 -0.020 FVAR 3 4 0.13497 0.00408 0.020 FVAR 4 5 0.30707 0.01263 0.199 FVAR 5 6 0.87364 0.01162 0.540 FVAR 6 7 0.53339 0.01571 -0.046 FVAR 7 812 0.11060 0.00418 3.322 y C311_b 813 0.17315 0.00185 -4.024 z C311_b 819 0.24565 0.00202 -4.411 z O311_b Mean shift/esd = 0.045 Maximum = -4.411 for z O311_b Max. shift = 0.379 A for C311_b Max. dU = 0.010 for O311_b Least-squares cycle 39 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1572 before cycle 39 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint 1.7822 2.1000 -0.3178 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0085 2.1000 -0.0915 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.6450 2.1000 -0.4550 0.0200 BUMP H31A_b H40B_b 1.9995 2.1000 -0.1005 0.0200 BUMP H50E_a H501_a 0.1127 0.0200 SAME/SADI C502_a O501_a C312_b O311_b etc. 0.4213 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2319 0.0600 SIMU O301_a C311_b -0.0922 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.133 0.000 0.000 0.110 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.051; Restrained GooF = 1.097 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 0.057 OSF 2 0.47981 0.00252 -0.049 FVAR 2 3 0.38511 0.00377 0.010 FVAR 3 4 0.13505 0.00413 0.021 FVAR 4 5 0.30458 0.01276 -0.195 FVAR 5 6 0.86645 0.01244 -0.578 FVAR 6 7 0.53376 0.01592 0.023 FVAR 7 813 0.17980 0.00218 3.055 z C311_b Mean shift/esd = 0.031 Maximum = 3.055 for z C311_b Max. shift = 0.258 A for H31A_b Max. dU =-0.006 for O311_b Least-squares cycle 40 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1572 before cycle 40 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint 1.7764 2.1000 -0.3236 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0346 2.1000 -0.0654 0.0200 BUMP H31C_b H311_b 2.0063 2.1000 -0.0937 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.8902 2.1000 -0.2098 0.0200 BUMP H31A_b H40B_b 1.9992 2.1000 -0.1008 0.0200 BUMP H50E_a H501_a 0.0704 0.0200 SAME/SADI C501_a C502_a C311_b C312_b 0.0757 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4210 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2309 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.097 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.052; Restrained GooF = 1.085 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12308 0.00015 -0.009 OSF 2 0.47985 0.00249 0.017 FVAR 2 3 0.38522 0.00373 0.029 FVAR 3 4 0.13492 0.00409 -0.032 FVAR 4 5 0.30481 0.01263 0.018 FVAR 5 6 0.86015 0.01149 -0.548 FVAR 6 7 0.53416 0.01575 0.025 FVAR 7 Mean shift/esd = 0.026 Maximum = -2.731 for y C311_b Max. shift = 0.177 A for H31A_b Max. dU = 0.008 for O311_b Least-squares cycle 41 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 41 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint 1.7752 2.1000 -0.3248 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0023 2.1000 -0.0977 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9994 2.1000 -0.1006 0.0200 BUMP H50E_a H501_a 0.0757 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4207 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2312 0.0600 SIMU O301_a C311_b -0.0926 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.107 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.082 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.052 OSF 2 0.47996 0.00248 0.042 FVAR 2 3 0.38534 0.00372 0.034 FVAR 3 4 0.13467 0.00408 -0.060 FVAR 4 5 0.30581 0.01261 0.079 FVAR 5 6 0.86770 0.01180 0.640 FVAR 6 7 0.53393 0.01570 -0.015 FVAR 7 Mean shift/esd = 0.015 Maximum = 0.646 for x C311_b Max. shift = 0.047 A for C312_b Max. dU = 0.012 for O311_b Least-squares cycle 42 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 42 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint 1.7777 2.1000 -0.3223 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0031 2.1000 -0.0969 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9992 2.1000 -0.1008 0.0200 BUMP H50E_a H501_a 0.0755 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4208 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2338 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12307 0.00015 -0.016 OSF 2 0.47996 0.00248 0.001 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13467 0.00407 -0.002 FVAR 4 5 0.30582 0.01259 0.001 FVAR 5 6 0.87087 0.01213 0.262 FVAR 6 7 0.53355 0.01568 -0.024 FVAR 7 Mean shift/esd = 0.006 Maximum = 0.262 for FVAR 6 Max. shift = 0.024 A for H31D_b Max. dU = 0.001 for O101_a Least-squares cycle 43 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 43 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint 1.7773 2.1000 -0.3227 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0047 2.1000 -0.0953 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4204 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2340 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.47997 0.00248 0.005 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13465 0.00407 -0.003 FVAR 4 5 0.30584 0.01259 0.001 FVAR 5 6 0.87082 0.01211 -0.004 FVAR 6 7 0.53357 0.01570 0.001 FVAR 7 Mean shift/esd = 0.002 Maximum = -0.097 for y C311_b Max. shift = 0.006 A for C311_b Max. dU =-0.001 for O311_b Least-squares cycle 44 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 44 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint 1.7774 2.1000 -0.3226 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0047 2.1000 -0.0953 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4205 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.002 OSF 2 0.47999 0.00248 0.006 FVAR 2 3 0.38535 0.00371 0.001 FVAR 3 4 0.13463 0.00407 -0.005 FVAR 4 5 0.30589 0.01259 0.004 FVAR 5 6 0.87125 0.01210 0.035 FVAR 6 7 0.53358 0.01571 0.000 FVAR 7 Mean shift/esd = 0.001 Maximum = -0.044 for y C311_b Max. shift = 0.004 A for O311_b Max. dU = 0.000 for C302_a Least-squares cycle 45 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 45 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint 1.7775 2.1000 -0.3225 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0048 2.1000 -0.0952 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4205 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48000 0.00248 0.004 FVAR 2 3 0.38535 0.00371 0.000 FVAR 3 4 0.13462 0.00407 -0.003 FVAR 4 5 0.30593 0.01258 0.004 FVAR 5 6 0.87172 0.01211 0.039 FVAR 6 7 0.53356 0.01571 -0.001 FVAR 7 Mean shift/esd = 0.001 Maximum = 0.039 for FVAR 6 Max. shift = 0.004 A for C312_b Max. dU = 0.000 for O101_a Least-squares cycle 46 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 46 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint 1.7778 2.1000 -0.3222 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0049 2.1000 -0.0951 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9985 2.1000 -0.1015 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48001 0.00248 0.003 FVAR 2 3 0.38535 0.00371 0.000 FVAR 3 4 0.13462 0.00407 -0.001 FVAR 4 5 0.30594 0.01258 0.000 FVAR 5 6 0.87180 0.01211 0.007 FVAR 6 7 0.53355 0.01571 -0.001 FVAR 7 Mean shift/esd = 0.001 Maximum = -0.030 for x C312_b Max. shift = 0.005 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 47 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 47 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 47 Observed Target Error Sigma Restraint 1.7777 2.1000 -0.3223 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0049 2.1000 -0.0951 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 47 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.001 OSF 2 0.48001 0.00248 0.002 FVAR 2 3 0.38534 0.00371 -0.001 FVAR 3 4 0.13462 0.00407 -0.001 FVAR 4 5 0.30594 0.01258 0.001 FVAR 5 6 0.87181 0.01210 0.001 FVAR 6 7 0.53355 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.019 for y C312_b Max. shift = 0.003 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 48 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 48 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 48 Observed Target Error Sigma Restraint 1.7779 2.1000 -0.3221 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 48 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.001 OSF 2 0.48002 0.00248 0.001 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 -0.001 FVAR 4 5 0.30595 0.01258 0.001 FVAR 5 6 0.87183 0.01209 0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.019 for y C312_b Max. shift = 0.003 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 49 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 49 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 49 Observed Target Error Sigma Restraint 1.7780 2.1000 -0.3220 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 49 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.001 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 -0.001 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87183 0.01209 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.016 for z O311_b Max. shift = 0.003 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 50 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 50 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 50 Observed Target Error Sigma Restraint 1.7781 2.1000 -0.3219 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 50 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.002 OSF 2 0.48002 0.00248 0.001 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87180 0.01208 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.016 for z O311_b Max. shift = 0.002 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 51 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 51 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 51 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 51 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87177 0.01208 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.014 for z O311_b Max. shift = 0.002 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 52 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 52 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 52 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 52 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87175 0.01207 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.012 for z O311_b Max. shift = 0.002 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 53 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 53 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 53 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 53 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87173 0.01207 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.013 for z O311_b Max. shift = 0.002 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 54 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 54 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 54 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2343 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 54 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30596 0.01258 0.000 FVAR 5 6 0.87171 0.01207 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.009 for x C312_b Max. shift = 0.002 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 55 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 55 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 55 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9986 2.1000 -0.1014 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 55 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01258 0.000 FVAR 5 6 0.87169 0.01206 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.010 for z O311_b Max. shift = 0.002 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 56 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 56 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 56 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 56 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.002 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01258 0.000 FVAR 5 6 0.87168 0.01206 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.009 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 57 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 57 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 57 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 57 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87166 0.01206 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.009 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 58 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 58 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 58 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 58 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87164 0.01206 -0.002 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.007 for z O311_b Max. shift = 0.001 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 59 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 59 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 59 Observed Target Error Sigma Restraint 1.7785 2.1000 -0.3215 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 59 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.083 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87162 0.01205 -0.001 FVAR 6 7 0.53353 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.007 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 60 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 60 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 60 Observed Target Error Sigma Restraint 1.7784 2.1000 -0.3216 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 60 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87161 0.01205 -0.001 FVAR 6 7 0.53353 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.007 for z O311_b Max. shift = 0.001 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 61 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 61 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 61 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 61 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87160 0.01205 -0.001 FVAR 6 7 0.53353 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.005 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 62 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 62 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 62 Observed Target Error Sigma Restraint 1.7784 2.1000 -0.3216 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 62 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87159 0.01205 -0.001 FVAR 6 7 0.53353 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.005 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 63 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 63 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 63 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 63 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38534 0.00371 0.000 FVAR 3 4 0.13461 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87158 0.01205 -0.001 FVAR 6 7 0.53353 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.005 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 64 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 64 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 64 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 64 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87157 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.006 for z O311_b Max. shift = 0.001 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 65 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 65 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 65 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 65 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30597 0.01259 0.000 FVAR 5 6 0.87155 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for x C312_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 66 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 66 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 66 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2342 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 66 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87154 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.005 for x O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 67 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 67 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 67 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 67 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 -0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87153 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.004 for z O311_b Max. shift = 0.001 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 68 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 68 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 68 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0752 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 68 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87152 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.004 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 69 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 69 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 69 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 69 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87152 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for z O311_b Max. shift = 0.001 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 70 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 70 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 70 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 70 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87151 0.01204 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for z O311_b Max. shift = 0.000 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 71 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 71 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 71 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 71 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87151 0.01204 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for x C312_b Max. shift = 0.000 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 72 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 72 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 72 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 72 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87150 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.002 for x C201_a Max. shift = 0.000 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 73 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 73 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 73 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 73 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87150 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.002 for x La1 Max. shift = 0.000 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 74 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 74 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 74 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 74 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87150 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.002 for x C312_b Max. shift = 0.000 A for H31D_b Max. dU = 0.000 for O311_b Least-squares cycle 75 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 75 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 75 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 75 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87150 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for z O311_b Max. shift = 0.000 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 76 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 76 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 76 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 76 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87149 0.01203 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.002 for y O311_b Max. shift = 0.000 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 77 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 77 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 77 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 77 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87149 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.003 for z O311_b Max. shift = 0.000 A for O311_b Max. dU = 0.000 for O311_b Least-squares cycle 78 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 78 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 78 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 78 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87149 0.01203 -0.001 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.002 for x La1 Max. shift = 0.000 A for C312_b Max. dU = 0.000 for O311_b Least-squares cycle 79 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 79 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 79 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 79 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.000 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30598 0.01259 0.000 FVAR 5 6 0.87148 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = 0.002 for x C201_a Max. shift = 0.000 A for O311_b Max. dU = 0.000 for O101_a Least-squares cycle 80 Maximum vector length = 511 Memory required = 12635 / 1296699 wR2 = 0.1574 before cycle 80 for 16989 data and 871 / 871 parameters Disagreeable restraints before cycle 80 Observed Target Error Sigma Restraint 1.7782 2.1000 -0.3218 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 80 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 19. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.084 0.000 0.000 0.106 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 180 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12306 0.00015 0.001 OSF 2 0.48002 0.00248 0.000 FVAR 2 3 0.38533 0.00371 0.000 FVAR 3 4 0.13462 0.00407 0.000 FVAR 4 5 0.30599 0.01259 0.001 FVAR 5 6 0.87148 0.01203 0.000 FVAR 6 7 0.53354 0.01571 0.000 FVAR 7 Mean shift/esd = 0.000 Maximum = -0.006 for z C201_a Max. shift = 0.000 A for O311_b Max. dU = 0.000 for O311_b Largest correlation matrix elements 0.949 z O311_b / z C311_b 0.662 z C312_b / z C311_b 0.582 U22 Br4_b / FVAR 3 -0.889 y C111_b / y C101_a 0.631 y O101_a / y C102_a -0.576 y O311_b / z C312_b 0.888 y O311_b / y C312_b 0.621 z C111_b / U11 C101_a 0.573 y C212 / y C211 -0.814 x C111_b / x C101_a -0.619 U11 C101_a / z C101_a 0.567 x O311_b / x C311_b -0.800 FVAR 4 / FVAR 3 -0.611 y C311_b / x C311_b -0.544 z C111_b / x C101_a -0.786 z C111_b / z C101_a 0.605 y C201_a / x C201_a -0.542 x C111_b / z C101_a 0.726 z O311_b / z C312_b 0.599 z C111_b / x C111_b 0.538 z C202_a / z C201_a -0.695 U11 O111_b / FVAR 7 0.588 z C101_a / x C101_a -0.530 U11 O211 / FVAR 5 Idealized hydrogen atom generation before cycle 81 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 1.0508 0.3809 0.4785 43 0.950 0.000 C2 C1 C3 H3 0.9597 0.4538 0.5204 43 0.950 0.000 C3 C4 C2 H4 0.9501 0.4249 0.5954 43 0.950 0.000 C4 C5 C3 H5 1.0333 0.3228 0.6288 43 0.950 0.000 C5 C4 C6 H6 1.1234 0.2478 0.5873 43 0.950 0.000 C6 C1 C5 H8 1.0676 0.1082 0.4844 43 0.950 0.000 C8 C9 C7 H9 1.0871 -0.0107 0.5180 43 0.950 0.000 C9 C10 C8 H10 1.2069 -0.0321 0.5758 43 0.950 0.000 C10 C11 C9 H11 1.3069 0.0645 0.5996 43 0.950 0.000 C11 C10 C12 H12 1.2934 0.1838 0.5645 43 0.950 0.000 C12 C7 C11 H14 1.2988 0.3252 0.5564 43 0.950 0.000 C14 C15 C13 H15 1.4457 0.3702 0.5500 43 0.950 0.000 C15 C14 C16 H16 1.5049 0.3656 0.4810 43 0.950 0.000 C16 C17 C15 H17 1.4135 0.3146 0.4184 43 0.950 0.000 C17 C18 C16 H18 1.2678 0.2689 0.4234 43 0.950 0.000 C18 C17 C13 H20 1.2134 0.1241 0.4177 43 0.950 0.000 C20 C21 C19 H21 1.2578 0.0197 0.4628 43 0.950 0.000 C21 C22 C20 H22 1.3336 -0.0818 0.4354 43 0.950 0.000 C22 C21 C23 H23 1.3686 -0.0793 0.3615 43 0.950 0.000 C23 C22 C24 H24 1.3179 0.0222 0.3142 43 0.950 0.000 C24 C23 C19 H26 1.2363 0.3216 0.3252 43 0.950 0.000 C26 C25 C27 H27 1.3558 0.4092 0.3241 43 0.950 0.000 C27 C28 C26 H28 1.5052 0.3680 0.3196 43 0.950 0.000 C28 C29 C27 H29 1.5367 0.2389 0.3186 43 0.950 0.000 C29 C28 C30 H30 1.4200 0.1517 0.3232 43 0.950 0.000 C30 C25 C29 H32 1.2821 0.1714 0.2372 43 0.950 0.000 C32 C31 C33 H33 1.2281 0.1154 0.1673 43 0.950 0.000 C33 C34 C32 H34 1.1047 0.0323 0.1617 43 0.950 0.000 C34 C33 C35 H35 1.0268 0.0092 0.2229 43 0.950 0.000 C35 C34 C36 H36 1.0792 0.0640 0.2926 43 0.950 0.000 C36 C35 C31 H38 0.6994 0.2552 0.2023 43 0.950 0.000 C38 C39 C37 H39 0.5700 0.3334 0.2025 43 0.950 0.000 C39 C40 C38 H40 0.5686 0.4312 0.2541 43 0.950 0.000 C40 C39 C41 H41 0.6967 0.4509 0.3085 43 0.950 0.000 C41 C42 C40 H42 0.8272 0.3750 0.3086 43 0.950 0.000 C42 C41 C37 H44 0.8584 0.3905 0.1990 43 0.950 0.000 C44 C43 C45 H45 0.9512 0.4509 0.1515 43 0.950 0.000 C45 C46 C44 H46 1.0948 0.4029 0.1436 43 0.950 0.000 C46 C45 C47 H47 1.1491 0.2938 0.1823 43 0.950 0.000 C47 C46 C48 H48 1.0579 0.2314 0.2289 43 0.950 0.000 C48 C47 C43 H50 0.8647 0.1099 0.2929 43 0.950 0.000 C50 C51 C49 H51 0.8332 -0.0113 0.2651 43 0.950 0.000 C51 C50 C52 H52 0.8010 -0.0317 0.1876 43 0.950 0.000 C52 C51 C53 H53 0.8062 0.0703 0.1377 43 0.950 0.000 C53 C54 C52 H54 0.8428 0.1917 0.1657 43 0.950 0.000 C54 C53 C49 H56 0.7075 0.3161 0.5079 43 0.950 0.000 C56 C57 C55 H57 0.7352 0.2792 0.5834 43 0.950 0.000 C57 C58 C56 H58 0.8404 0.1856 0.6066 43 0.950 0.000 C58 C57 C59 H59 0.9277 0.1318 0.5560 43 0.950 0.000 C59 C58 C60 H60 0.9046 0.1674 0.4807 43 0.950 0.000 C60 C59 C55 H62 0.7688 0.1913 0.3431 43 0.950 0.000 C62 C63 C61 H63 0.6748 0.0947 0.3090 43 0.950 0.000 C63 C64 C62 H64 0.5606 0.0418 0.3456 43 0.950 0.000 C64 C63 C65 H65 0.5382 0.0847 0.4166 43 0.950 0.000 C65 C64 C66 H66 0.6318 0.1797 0.4523 43 0.950 0.000 C66 C61 C65 H68 0.5998 0.3283 0.4130 43 0.950 0.000 C68 C67 C69 H69 0.5402 0.4515 0.3994 43 0.950 0.000 C69 C68 C70 H70 0.6414 0.5542 0.3976 43 0.950 0.000 C70 C71 C69 H71 0.7979 0.5365 0.4117 43 0.950 0.000 C71 C70 C72 H72 0.8588 0.4134 0.4245 43 0.950 0.000 C72 C67 C71 H10A 0.2793 0.4563 0.4670 33 0.980 0.000 C101_a C102_a H10A_a H10B 0.2208 0.5300 0.4503 33 0.980 0.000 C101_a C102_a H10A_a H10C 0.3028 0.5363 0.4910 33 0.980 0.000 C101_a C102_a H10A_a H10D 0.4104 0.5033 0.4365 23 0.990 0.000 C102_a O101_a C101_a H10E 0.3246 0.5177 0.3972 23 0.990 0.000 C102_a O101_a C101_a H101 0.3881 0.6266 0.4222 83 0.840 0.000 O101_a C102_a H101_a H11A 0.2692 0.5227 0.4870 33 0.980 0.000 C111_b C112_b H11A_b H11B 0.2721 0.4552 0.4516 33 0.980 0.000 C111_b C112_b H11A_b H11C 0.2303 0.5358 0.4352 33 0.980 0.000 C111_b C112_b H11A_b H11D 0.3807 0.5917 0.4512 23 0.990 0.000 C112_b O111_b C111_b H11E 0.4224 0.5095 0.4665 23 0.990 0.000 C112_b O111_b C111_b H111 0.4183 0.5324 0.3932 83 0.840 0.000 O111_b C112_b H111_b H20A 0.4030 0.0151 0.5232 33 0.980 0.000 C201_a C202_a H20A_a H20B 0.4768 0.0556 0.4964 33 0.980 0.000 C201_a C202_a H20A_a H20C 0.3807 0.0963 0.5005 33 0.980 0.000 C201_a C202_a H20A_a H20D 0.4277 0.1108 0.5813 23 0.990 0.000 C202_a O201_a C201_a H20E 0.5277 0.0764 0.5744 23 0.990 0.000 C202_a O201_a C201_a H201 0.5304 0.1588 0.5212 83 0.840 0.000 O201_a C202_a H201_a H21A 0.4175 0.0315 0.4988 33 0.980 0.000 C211 C212 H21A H21B 0.4865 0.0569 0.5421 33 0.980 0.000 C211 C212 H21A H21C 0.5255 0.0372 0.4961 33 0.980 0.000 C211 C212 H21A H21D 0.4484 0.1468 0.4614 23 0.990 0.000 C212 O211 C211 H21E 0.4118 0.1670 0.5083 23 0.990 0.000 C212 O211 C211 H211 0.5557 0.1720 0.5380 83 0.840 0.000 O211 C212 H211 H30A 0.5777 0.1185 0.1322 33 0.980 0.000 C301_a C302_a H30A_a H30B 0.4941 0.1678 0.1459 33 0.980 0.000 C301_a C302_a H30A_a H30C 0.4846 0.0776 0.1414 33 0.980 0.000 C301_a C302_a H30A_a H30D 0.6281 0.0873 0.2051 23 0.990 0.000 C302_a O301_a C301_a H30E 0.5679 0.1596 0.2173 23 0.990 0.000 C302_a O301_a C301_a H301 0.4537 0.0887 0.2141 83 0.840 0.000 O301_a C302_a H301_a H31A 0.4500 0.1236 0.1526 33 0.980 0.000 C311_b C312_b H31A_b H31B 0.3963 0.0780 0.1872 33 0.980 0.000 C311_b C312_b H31A_b H31C 0.4985 0.0536 0.1802 33 0.980 0.000 C311_b C312_b H31A_b H31D 0.5513 0.1769 0.2118 23 0.990 0.000 C312_b O311_b C311_b H31E 0.4494 0.1885 0.2255 23 0.990 0.000 C312_b O311_b C311_b H311 0.4867 0.0613 0.2482 83 0.840 0.000 O311_b C312_b H311_b H40A 0.6058 0.2094 0.0972 33 0.980 0.000 C401_b C402_b H40A_b H40B 0.5214 0.2092 0.1260 33 0.980 0.000 C401_b C402_b H40A_b H40C 0.6103 0.2601 0.1417 33 0.980 0.000 C401_b C402_b H40A_b H40D 0.5740 0.3349 0.0740 23 0.990 0.000 C402_b O401_b C401_b H40E 0.4807 0.2872 0.0627 23 0.990 0.000 C402_b O401_b C401_b H401 0.4380 0.3327 0.1226 83 0.840 0.000 O401_b C402_b H401_b H50A 0.3503 0.4430 0.2253 33 0.980 0.000 C501_a C502_a H50A_a H50B 0.3151 0.4228 0.1739 33 0.980 0.000 C501_a C502_a H50A_a H50C 0.4218 0.4145 0.1930 33 0.980 0.000 C501_a C502_a H50A_a H50D 0.3871 0.3094 0.2388 23 0.990 0.000 C502_a O501_a C501_a H50E 0.2786 0.3173 0.2184 23 0.990 0.000 C502_a O501_a C501_a H501 0.3203 0.2778 0.1621 83 0.840 0.000 O501_a C502_a H501_a 2009src1084 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Br1 0.97085 0.08361 0.38589 1.00000 0.04673 0.02060 0.02596 0.00043 0.00667 -0.00132 0.03093 0.00118 0.00005 0.00004 0.00002 0.00000 0.00040 0.00032 0.00031 0.00025 0.00028 0.00028 0.00016 Br2 1.04953 0.40769 0.37434 1.00000 0.06041 0.02230 0.03555 0.00239 0.00982 -0.00432 0.03911 0.00133 0.00006 0.00004 0.00002 0.00000 0.00048 0.00034 0.00037 0.00028 0.00033 0.00032 0.00018 La1 1.01385 0.24452 0.37651 1.00000 0.02523 0.01929 0.01305 0.00000 0.00347 0.00227 0.01911 0.00059 0.00002 0.00002 0.00001 0.00000 0.00017 0.00018 0.00014 0.00013 0.00011 0.00014 0.00009 C1 1.09559 0.30666 0.52904 1.00000 0.02951 0.02679 0.01914 -0.00066 -0.00305 -0.00626 0.02572 0.01041 0.00042 0.00036 0.00020 0.00000 0.00335 0.00335 0.00286 0.00248 0.00247 0.00265 0.00134 C2 1.04713 0.36848 0.50896 1.00000 0.04527 0.03599 0.03092 0.00708 0.00610 0.00790 0.03730 0.01327 0.00049 0.00040 0.00024 0.00000 0.00425 0.00404 0.00355 0.00308 0.00312 0.00330 0.00165 H2 1.05085 0.38090 0.47846 1.00000 0.04476 0.00000 0.00000 C3 0.99315 0.41190 0.53413 1.00000 0.05137 0.03587 0.03649 0.00371 0.01111 0.01692 0.04077 0.01418 0.00052 0.00042 0.00024 0.00000 0.00456 0.00411 0.00382 0.00324 0.00336 0.00350 0.00176 H3 0.95973 0.45384 0.52043 1.00000 0.04892 0.00000 0.00000 C4 0.98731 0.39510 0.57860 1.00000 0.05382 0.04365 0.03870 -0.01237 0.01537 0.00317 0.04456 0.01383 0.00055 0.00045 0.00025 0.00000 0.00485 0.00461 0.00412 0.00351 0.00358 0.00375 0.00188 H4 0.95011 0.42492 0.59541 1.00000 0.05347 0.00000 0.00000 C5 1.03627 0.33449 0.59808 1.00000 0.08676 0.04268 0.02280 -0.00870 0.01683 0.00740 0.04989 0.01474 0.00063 0.00045 0.00024 0.00000 0.00638 0.00463 0.00344 0.00326 0.00377 0.00434 0.00213 H5 1.03331 0.32280 0.62875 1.00000 0.05986 0.00000 0.00000 C6 1.09032 0.28979 0.57348 1.00000 0.07285 0.03442 0.02056 0.00040 0.00255 0.01143 0.04294 0.01362 0.00057 0.00042 0.00022 0.00000 0.00548 0.00404 0.00323 0.00292 0.00336 0.00377 0.00188 H6 1.12341 0.24782 0.58735 1.00000 0.05153 0.00000 0.00000 C7 1.17836 0.15739 0.52103 1.00000 0.03667 0.02603 0.01960 0.00273 0.00031 0.00386 0.02775 0.01146 0.00045 0.00036 0.00020 0.00000 0.00367 0.00340 0.00290 0.00252 0.00259 0.00278 0.00139 C8 1.11731 0.09956 0.50756 1.00000 0.03357 0.02827 0.03214 0.00653 -0.00081 -0.00082 0.03180 0.01211 0.00046 0.00037 0.00022 0.00000 0.00367 0.00355 0.00347 0.00285 0.00283 0.00287 0.00149 H8 1.06756 0.10820 0.48443 1.00000 0.03816 0.00000 0.00000 C9 1.12857 0.02922 0.52771 1.00000 0.04157 0.02506 0.05211 0.01203 -0.00041 -0.00463 0.04018 0.01368 0.00051 0.00039 0.00026 0.00000 0.00419 0.00365 0.00455 0.00329 0.00348 0.00310 0.00176 H9 1.08711 -0.01066 0.51796 1.00000 0.04822 0.00000 0.00000 C10 1.19955 0.01638 0.56191 1.00000 0.04083 0.03209 0.03935 0.00968 0.00294 0.00315 0.03764 0.01330 0.00049 0.00041 0.00024 0.00000 0.00411 0.00391 0.00400 0.00317 0.00324 0.00318 0.00167 H10 1.20685 -0.03208 0.57576 1.00000 0.04517 0.00000 0.00000 C11 1.25880 0.07330 0.57563 1.00000 0.07173 0.03585 0.05199 0.01528 -0.02903 0.00439 0.05657 0.01457 0.00057 0.00044 0.00027 0.00000 0.00589 0.00445 0.00493 0.00382 0.00433 0.00406 0.00243 H11 1.30687 0.06454 0.59958 1.00000 0.06788 0.00000 0.00000 C12 1.25054 0.14473 0.55519 1.00000 0.06609 0.02751 0.05050 -0.00124 -0.02740 -0.00305 0.05122 0.01318 0.00059 0.00042 0.00027 0.00000 0.00550 0.00391 0.00473 0.00347 0.00412 0.00367 0.00224 H12 1.29345 0.18384 0.56448 1.00000 0.06146 0.00000 0.00000 C13 1.26864 0.29146 0.49051 1.00000 0.03322 0.01789 0.04002 -0.00040 0.00306 0.00391 0.03054 0.01188 0.00045 0.00035 0.00023 0.00000 0.00363 0.00315 0.00378 0.00278 0.00295 0.00270 0.00146 C14 1.32214 0.32261 0.52839 1.00000 0.03851 0.02785 0.05071 0.00204 -0.00529 -0.00022 0.04004 0.01278 0.00050 0.00039 0.00027 0.00000 0.00413 0.00372 0.00446 0.00331 0.00341 0.00311 0.00174 H14 1.29882 0.32518 0.55639 1.00000 0.04805 0.00000 0.00000 C15 1.40923 0.34950 0.52434 1.00000 0.03226 0.03391 0.08189 0.00020 -0.01201 0.00016 0.05113 0.01468 0.00052 0.00044 0.00033 0.00000 0.00419 0.00425 0.00645 0.00422 0.00418 0.00334 0.00222 H15 1.44571 0.37021 0.54999 1.00000 0.06136 0.00000 0.00000 C16 1.44495 0.34698 0.48344 1.00000 0.03823 0.03897 0.10980 0.00396 0.02018 0.00096 0.06140 0.01841 0.00059 0.00048 0.00039 0.00000 0.00474 0.00484 0.00846 0.00517 0.00521 0.00379 0.00263 H16 1.50490 0.36555 0.48105 1.00000 0.07368 0.00000 0.00000 C17 1.39028 0.31655 0.44645 1.00000 0.06260 0.04566 0.08585 -0.00442 0.03698 -0.00451 0.06225 0.01855 0.00064 0.00050 0.00036 0.00000 0.00598 0.00519 0.00713 0.00494 0.00541 0.00447 0.00256 H17 1.41351 0.31461 0.41841 1.00000 0.07470 0.00000 0.00000 C18 1.30381 0.28924 0.44924 1.00000 0.05225 0.03869 0.05083 -0.00452 0.02021 -0.00566 0.04605 0.01520 0.00056 0.00044 0.00028 0.00000 0.00485 0.00438 0.00471 0.00367 0.00386 0.00371 0.00191 H18 1.26776 0.26887 0.42336 1.00000 0.05526 0.00000 0.00000 O1 1.10585 0.23957 0.44801 1.00000 0.04540 0.02475 0.01737 -0.00092 -0.00484 0.00740 0.02999 0.00755 0.00031 0.00024 0.00013 0.00000 0.00263 0.00234 0.00194 0.00177 0.00180 0.00202 0.00100 P1 1.15878 0.24869 0.49443 1.00000 0.03414 0.02011 0.01805 0.00085 -0.00218 0.00119 0.02462 0.00275 0.00011 0.00009 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0.00732 0.00575 0.00520 0.00494 0.00314 H65 0.53824 0.08467 0.41656 1.00000 0.08528 0.00000 0.00000 C66 0.64066 0.16330 0.42304 1.00000 0.04924 0.05283 0.04001 0.01408 -0.00228 -0.01433 0.04811 0.01434 0.00055 0.00047 0.00027 0.00000 0.00482 0.00508 0.00422 0.00377 0.00358 0.00392 0.00203 H66 0.63185 0.17967 0.45231 1.00000 0.05773 0.00000 0.00000 C67 0.73517 0.36009 0.41950 1.00000 0.02799 0.02995 0.02733 0.00781 0.01169 0.00491 0.02770 0.01223 0.00043 0.00037 0.00021 0.00000 0.00334 0.00352 0.00320 0.00272 0.00262 0.00276 0.00139 C68 0.64011 0.37041 0.41237 1.00000 0.02925 0.03424 0.06786 0.00355 0.01047 0.00740 0.04342 0.01470 0.00049 0.00043 0.00028 0.00000 0.00382 0.00410 0.00536 0.00378 0.00359 0.00315 0.00187 H68 0.59985 0.32833 0.41297 1.00000 0.05211 0.00000 0.00000 C69 0.60479 0.44348 0.40433 1.00000 0.03537 0.04872 0.10091 0.01148 0.01287 0.01675 0.06133 0.01799 0.00057 0.00050 0.00035 0.00000 0.00451 0.00525 0.00768 0.00512 0.00465 0.00394 0.00257 H69 0.54018 0.45155 0.39937 1.00000 0.07359 0.00000 0.00000 C70 0.66531 0.50464 0.40365 1.00000 0.05382 0.03650 0.06796 0.00922 0.01263 0.01328 0.05235 0.01596 0.00055 0.00047 0.00029 0.00000 0.00518 0.00448 0.00578 0.00410 0.00433 0.00389 0.00215 H70 0.64137 0.55419 0.39759 1.00000 0.06282 0.00000 0.00000 C71 0.75769 0.49422 0.41151 1.00000 0.04363 0.03299 0.04682 0.00438 0.01519 0.00380 0.04032 0.01450 0.00052 0.00042 0.00025 0.00000 0.00438 0.00398 0.00438 0.00335 0.00349 0.00332 0.00174 H71 0.79788 0.53651 0.41171 1.00000 0.04838 0.00000 0.00000 C72 0.79408 0.42095 0.41936 1.00000 0.03005 0.03268 0.03361 0.00452 0.01489 0.00213 0.03115 0.01261 0.00046 0.00038 0.00022 0.00000 0.00348 0.00372 0.00348 0.00293 0.00280 0.00290 0.00147 H72 0.85877 0.41345 0.42454 1.00000 0.03738 0.00000 0.00000 O4 0.87553 0.26579 0.40804 1.00000 0.03051 0.02530 0.03034 0.00096 0.01061 0.00474 0.02812 0.00787 0.00029 0.00024 0.00014 0.00000 0.00230 0.00234 0.00226 0.00187 0.00183 0.00187 0.00096 P4 0.78633 0.26705 0.42767 1.00000 0.02708 0.02361 0.02467 0.00140 0.00726 0.00218 0.02478 0.00296 0.00011 0.00009 0.00005 0.00000 0.00082 0.00083 0.00076 0.00064 0.00063 0.00065 0.00034 C101_a 0.28207 0.51125 0.46232 0.53354 0.05130 0.05501 0.00178 0.00194 0.00091 0.01571 0.00289 H10A_a 0.27933 0.45633 0.46696 0.53354 0.07694 0.01571 0.00000 H10B_a 0.22081 0.53004 0.45031 0.53354 0.07694 0.01571 0.00000 H10C_a 0.30283 0.53626 0.49104 0.53354 0.07694 0.01571 0.00000 C102_a 0.35015 0.52877 0.42870 0.53354 0.06127 0.03558 0.00133 0.00106 0.00064 0.01571 0.00365 H10D_a 0.41036 0.50333 0.43646 0.53354 0.07352 0.01571 0.00000 H10E_a 0.32456 0.51772 0.39717 0.53354 0.07352 0.01571 0.00000 O101_a 0.35327 0.60482 0.43825 0.53354 0.19872 0.04229 0.00180 0.00117 0.00068 0.01571 0.01210 H101_a 0.38813 0.62659 0.42223 0.53354 0.29808 0.01571 0.00000 C111_b 0.27757 0.51016 0.45601 0.46646 0.05130 0.06079 0.00189 0.00229 0.00105 0.01571 0.00289 H11A_b 0.26919 0.52273 0.48701 0.46646 0.07694 0.01571 0.00000 H11B_b 0.27214 0.45519 0.45161 0.46646 0.07694 0.01571 0.00000 H11C_b 0.23031 0.53584 0.43519 0.46646 0.07694 0.01571 0.00000 C112_b 0.37290 0.53625 0.44699 0.46646 0.06127 0.03398 0.00134 0.00129 0.00056 0.01571 0.00365 H11D_b 0.38071 0.59167 0.45115 0.46646 0.07352 0.01571 0.00000 H11E_b 0.42243 0.50952 0.46653 0.46646 0.07352 0.01571 0.00000 O111_b 0.37094 0.51593 0.40290 0.46646 0.05473 0.02190 0.00085 0.00072 0.00040 0.01571 0.00442 H111_b 0.41833 0.53236 0.39321 0.46646 0.08209 0.01571 0.00000 C201_a 0.42931 0.06398 0.51598 0.30599 0.20133 0.03571 0.00116 0.00067 0.00067 0.01259 0.01120 H20A_a 0.40299 0.01515 0.52324 0.30599 0.30199 0.01259 0.00000 H20B_a 0.47683 0.05562 0.49645 0.30599 0.30199 0.01259 0.00000 H20C_a 0.38072 0.09629 0.50048 0.30599 0.30199 0.01259 0.00000 C202_a 0.47236 0.10312 0.55967 0.30599 0.11210 0.04026 0.00092 0.00157 0.00078 0.01259 0.00599 H20D_a 0.42771 0.11080 0.58125 0.30599 0.13452 0.01259 0.00000 H20E_a 0.52766 0.07642 0.57445 0.30599 0.13452 0.01259 0.00000 O201_a 0.49294 0.16803 0.53937 0.30599 0.15603 0.04873 0.00269 0.00134 0.00123 0.01259 0.01444 H201_a 0.53036 0.15878 0.52119 0.30599 0.23405 0.01259 0.00000 C211 0.47396 0.05955 0.50921 0.69401 0.20133 0.05140 0.00211 0.00113 0.00113 0.01259 0.01120 H21A 0.41745 0.03145 0.49882 0.69401 0.30199 0.01259 0.00000 H21B 0.48653 0.05688 0.54206 0.69401 0.30199 0.01259 0.00000 H21C 0.52548 0.03718 0.49610 0.69401 0.30199 0.01259 0.00000 C212 0.46213 0.14268 0.49455 0.69401 0.11210 0.03173 0.00116 0.00105 0.00073 0.01259 0.00599 H21D 0.44845 0.14675 0.46144 0.69401 0.13452 0.01259 0.00000 H21E 0.41184 0.16705 0.50830 0.69401 0.13452 0.01259 0.00000 O211 0.54571 0.17548 0.50990 0.69401 0.08620 0.01985 0.00075 0.00060 0.00040 0.01259 0.00376 H211 0.55570 0.17197 0.53803 0.69401 0.12930 0.01259 0.00000 C301_a 0.52703 0.11947 0.15046 0.87148 0.07455 0.01979 0.00075 0.00071 0.00035 0.01203 0.00352 H30A_a 0.57771 0.11855 0.13223 0.87148 0.11182 0.01203 0.00000 H30B_a 0.49407 0.16778 0.14591 0.87148 0.11182 0.01203 0.00000 H30C_a 0.48463 0.07760 0.14142 0.87148 0.11182 0.01203 0.00000 C302_a 0.56622 0.11072 0.20095 0.87148 0.15345 0.03307 0.00141 0.00132 0.00056 0.01203 0.00771 H30D_a 0.62814 0.08733 0.20511 0.87148 0.18414 0.01203 0.00000 H30E_a 0.56787 0.15959 0.21728 0.87148 0.18414 0.01203 0.00000 O301_a 0.50240 0.06433 0.21264 0.87148 0.30866 0.04270 0.00172 0.00141 0.00079 0.01203 0.01212 H301_a 0.45372 0.08874 0.21414 0.87148 0.46299 0.01203 0.00000 C311_b 0.45659 0.09660 0.18138 0.12852 0.07455 0.11017 0.00453 0.00313 0.00212 0.01203 0.00352 H31A_b 0.44996 0.12365 0.15261 0.12852 0.11182 0.01203 0.00000 H31B_b 0.39630 0.07802 0.18718 0.12852 0.11182 0.01203 0.00000 H31C_b 0.49853 0.05360 0.18019 0.12852 0.11182 0.01203 0.00000 C312_b 0.49560 0.15052 0.21912 0.12852 0.15345 0.14555 0.01047 0.00450 0.00343 0.01203 0.00771 H31D_b 0.55129 0.17694 0.21181 0.12852 0.18414 0.01203 0.00000 H31E_b 0.44939 0.18854 0.22551 0.12852 0.18414 0.01203 0.00000 O311_b 0.51586 0.10198 0.25378 0.12852 0.22614 0.18423 0.00593 0.00777 0.00221 0.01203 0.03118 H311_b 0.48675 0.06132 0.24817 0.12852 0.33922 0.01203 0.00000 Br3_a 0.49888 0.28666 0.11471 0.48002 0.04958 0.05539 0.03680 -0.00981 0.01004 -0.01316 0.04687 0.00289 0.00012 0.00011 0.00005 0.00248 0.00105 0.00115 0.00090 0.00074 0.00071 0.00081 0.00057 Br4_b 0.35802 0.22971 0.15711 0.38533 0.05878 0.07644 0.04189 0.01607 -0.00043 -0.00292 0.05969 0.00460 0.00018 0.00017 0.00008 0.00371 0.00162 0.00216 0.00128 0.00120 0.00102 0.00133 0.00109 Br5_b 0.31482 0.28363 0.16920 0.13462 0.11868 0.09506 0.10690 0.01475 0.02908 0.01977 0.10561 0.02644 0.00097 0.00076 0.00042 0.00407 0.00937 0.00833 0.00784 0.00627 0.00691 0.00734 0.00441 C401_b 0.56984 0.24038 0.11562 0.51998 0.03020 0.02023 0.00072 0.00068 0.00037 0.00248 0.00269 H40A_b 0.60578 0.20939 0.09718 0.51998 0.04530 0.00248 0.00000 H40B_b 0.52144 0.20925 0.12596 0.51998 0.04530 0.00248 0.00000 H40C_b 0.61035 0.26007 0.14165 0.51998 0.04530 0.00248 0.00000 C402_b 0.52583 0.30695 0.08746 0.51998 0.12934 0.04244 0.00144 0.00101 0.00083 0.00248 0.00900 H40D_b 0.57397 0.33492 0.07403 0.51998 0.15520 0.00248 0.00000 H40E_b 0.48070 0.28725 0.06269 0.51998 0.15520 0.00248 0.00000 O401_b 0.48268 0.35506 0.11358 0.51998 0.13228 0.03703 0.00133 0.00113 0.00068 0.00248 0.00673 H401_b 0.43800 0.33265 0.12258 0.51998 0.19843 0.00248 0.00000 C501_a 0.35892 0.40922 0.20025 0.48002 0.03512 0.02477 0.00099 0.00071 0.00048 0.00248 0.00326 H50A_a 0.35028 0.44296 0.22529 0.48002 0.05268 0.00248 0.00000 H50B_a 0.31512 0.42279 0.17389 0.48002 0.05268 0.00248 0.00000 H50C_a 0.42184 0.41453 0.19304 0.48002 0.05268 0.00248 0.00000 C502_a 0.34274 0.32804 0.21341 0.48002 0.06382 0.02567 0.00108 0.00087 0.00047 0.00248 0.00499 H50D_a 0.38714 0.30940 0.23879 0.48002 0.07658 0.00248 0.00000 H50E_a 0.27862 0.31734 0.21842 0.48002 0.07658 0.00248 0.00000 O501_a 0.36170 0.30705 0.17407 0.48002 0.03316 0.01987 0.00077 0.00063 0.00036 0.00248 0.00267 H501_a 0.32029 0.27783 0.16208 0.48002 0.04974 0.00248 0.00000 Final Structure Factor Calculation for 2009src1084 in P2(1)/c Total number of l.s. parameters = 871 Maximum vector length = 511 Memory required = 11764 / 25039 wR2 = 0.1574 before cycle 81 for 16989 data and 0 / 871 parameters Disagreeable restraints before cycle 81 Observed Target Error Sigma Restraint 1.7783 2.1000 -0.3217 0.0200 BUMP H101_a H30A_a [ -x+1, y+1/2, -z+1/2 ] 2.0050 2.1000 -0.0950 0.0200 BUMP H57 H40A_b [ x, -y+1/2, z+1/2 ] 1.9987 2.1000 -0.1013 0.0200 BUMP H50E_a H501_a 0.0753 0.0200 SAME/SADI C212 O211 C502_a O501_a etc. 0.4206 0.0400 SAME/SADI C401_b O401_b C501_a O501_a etc. 0.2341 0.0600 SIMU O301_a C311_b -0.0925 0.0300 SIMU U33 Br3_a C402_b Summary of restraints applied in cycle 81 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 18. 0. 0. 84. 0. 0. 0. 0. 76. 0. 1. rms sigma 0.020 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.054 0.000 0.000 rms deviation 0.086 0.000 0.000 0.105 0.000 0.000 0.000 0.000 0.064 0.000 0.000 GooF = S = 1.053; Restrained GooF = 1.081 for 179 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0379 * P )^2 + 57.55 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0670 for 12156 Fo > 4sig(Fo) and 0.1035 for all 16989 data wR2 = 0.1574, GooF = S = 1.053, Restrained GooF = 1.081 for all data Occupancy sum of asymmetric unit = 96.00 for non-hydrogen and 84.00 for hydrogen atoms Principal mean square atomic displacements U 0.0468 0.0255 0.0205 Br1 0.0610 0.0353 0.0211 Br2 0.0260 0.0185 0.0128 La1 0.0367 0.0245 0.0160 C1 0.0503 0.0360 0.0256 C2 0.0629 0.0345 0.0249 C3 0.0576 0.0521 0.0240 C4 0.0882 0.0457 0.0157 C5 0.0769 0.0313 0.0205 C6 0.0387 0.0265 0.0180 C7 0.0413 0.0310 0.0231 C8 0.0614 0.0391 0.0200 C9 0.0462 0.0418 0.0249 C10 0.1068 0.0459 0.0170 C11 0.0998 0.0297 0.0242 C12 0.0409 0.0338 0.0169 C13 0.0593 0.0332 0.0276 C14 0.0918 0.0339 0.0277 C15 0.1104 0.0388 0.0350 C16 0.1011 0.0454 0.0403 C17 0.0651 0.0373 0.0358 C18 0.0516 0.0227 0.0157 O1 0.0369 0.0204 0.0166 P1 0.0497 0.0288 0.0234 C19 0.0978 0.0368 0.0318 C20 0.1624 0.0462 0.0295 C21 0.1290 0.0587 0.0278 C22 0.0978 0.0485 0.0221 C23 0.0678 0.0383 0.0264 C24 0.0403 0.0288 0.0199 C25 0.1636 0.0434 0.0263 C26 0.2562 0.0457 0.0339 C27 may be split into 1.3737 0.3588 0.3305 and 1.3631 0.3542 0.3157 0.1048 0.0547 0.0294 C28 0.0681 0.0493 0.0239 C29 0.0652 0.0377 0.0208 C30 0.0488 0.0330 0.0140 C31 0.0537 0.0338 0.0247 C32 0.0651 0.0552 0.0230 C33 0.0659 0.0432 0.0228 C34 0.0505 0.0351 0.0339 C35 0.0451 0.0369 0.0292 C36 0.0351 0.0321 0.0181 O2 0.0351 0.0272 0.0173 P2 0.0450 0.0302 0.0176 C37 0.0773 0.0355 0.0311 C38 0.1303 0.0389 0.0280 C39 0.1272 0.0383 0.0324 C40 0.1025 0.0499 0.0336 C41 0.0582 0.0459 0.0308 C42 0.0472 0.0230 0.0146 C43 0.0494 0.0350 0.0225 C44 0.0712 0.0358 0.0181 C45 0.0881 0.0264 0.0223 C46 0.0609 0.0425 0.0357 C47 0.0448 0.0353 0.0324 C48 0.0473 0.0257 0.0201 C49 0.0428 0.0305 0.0227 C50 0.0708 0.0378 0.0325 C51 0.0879 0.0344 0.0223 C52 0.0961 0.0501 0.0227 C53 0.0761 0.0397 0.0226 C54 0.0461 0.0293 0.0155 O3 0.0386 0.0247 0.0140 P3 0.0404 0.0288 0.0212 C55 0.0900 0.0331 0.0286 C56 0.1420 0.0508 0.0239 C57 0.1342 0.0469 0.0203 C58 0.0841 0.0662 0.0269 C59 0.0544 0.0469 0.0258 C60 0.0418 0.0297 0.0191 C61 0.0611 0.0374 0.0281 C62 0.1103 0.0539 0.0270 C63 0.1218 0.0456 0.0295 C64 0.1376 0.0424 0.0332 C65 0.0754 0.0385 0.0304 C66 0.0412 0.0242 0.0177 C67 0.0683 0.0383 0.0236 C68 0.1034 0.0566 0.0240 C69 0.0730 0.0552 0.0289 C70 0.0548 0.0345 0.0316 C71 0.0433 0.0309 0.0192 C72 0.0375 0.0262 0.0207 O4 0.0303 0.0228 0.0213 P4 0.0682 0.0398 0.0326 Br3_a 0.0848 0.0593 0.0350 Br4_b 0.1387 0.0954 0.0827 Br5_b Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.009 0.017 0.025 0.034 0.044 0.056 0.072 0.094 0.131 1.000 Number in group 1855. 1728. 1650. 1631. 1656. 1673. 1709. 1716. 1682. 1689. GooF 1.159 1.068 1.032 0.996 1.017 1.046 1.071 1.021 1.033 1.064 K 6.841 2.021 1.315 1.114 1.070 1.034 1.016 1.005 1.009 0.988 Resolution(A) 0.77 0.80 0.84 0.88 0.92 0.98 1.06 1.16 1.33 1.67 inf Number in group 1724. 1692. 1708. 1726. 1643. 1705. 1687. 1698. 1692. 1714. GooF 0.992 0.992 0.967 0.952 0.975 0.926 0.941 0.947 1.052 1.602 K 0.995 1.007 1.024 1.024 1.030 1.034 1.022 1.012 1.005 0.989 R1 0.239 0.204 0.166 0.130 0.115 0.099 0.079 0.060 0.054 0.056 Recommended weighting scheme: WGHT 0.0422 60.9135 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) 0 1 9 1929.20 16.22 8.50 0.005 3.25 -1 2 3 1375.15 33.04 7.61 0.007 6.21 -6 16 20 350.10 4520.79 6.99 0.083 0.85 -3 18 17 -197.01 4441.53 6.83 0.082 0.85 -3 14 20 9705.66 19797.02 6.81 0.173 0.96 -5 14 20 467.46 5452.97 6.60 0.091 0.94 -16 1 20 1115.43 4936.85 6.25 0.086 0.82 3 0 10 5103.14 2116.25 6.10 0.057 2.40 -8 16 20 990.55 5977.74 6.02 0.095 0.82 0 2 7 2064.01 435.20 5.90 0.026 3.83 -2 0 2 10502.07 5849.47 5.88 0.094 6.90 -17 1 20 1463.19 5263.86 5.67 0.089 0.79 -3 1 1 10092.71 5928.20 5.64 0.095 4.71 -8 17 19 -248.43 2198.73 5.62 0.058 0.80 0 1 4 1594.68 358.10 5.55 0.023 6.85 0 3 4 827.06 39.71 5.54 0.008 4.61 -2 2 3 15761.97 10126.41 5.44 0.124 5.11 -11 16 17 -22.91 2577.60 5.44 0.062 0.79 -7 17 18 210.90 4437.47 5.32 0.082 0.83 6 4 3 711.30 11.80 5.15 0.004 2.03 -10 16 17 68.28 3019.54 5.11 0.068 0.81 1 3 2 18347.50 25992.46 5.02 0.198 5.04 0 2 3 143.96 1336.26 4.93 0.045 6.59 -3 19 18 -105.68 2726.86 4.88 0.064 0.81 -9 14 18 -225.82 2676.20 4.87 0.064 0.88 -2 3 11 838.45 27.76 4.85 0.006 2.42 5 3 1 648.30 20.88 4.85 0.006 2.57 1 1 4 4272.65 7508.96 4.79 0.107 5.92 1 2 4 2182.61 823.78 4.73 0.035 5.12 -4 6 6 1471.92 413.00 4.72 0.025 2.14 -1 4 2 2255.35 867.66 4.70 0.036 4.10 4 0 0 35776.55 47117.24 4.61 0.267 3.63 -7 19 16 -240.17 3025.73 4.59 0.068 0.79 -10 14 18 381.93 2800.39 4.52 0.065 0.86 5 4 3 911.85 132.05 4.43 0.014 2.30 -14 4 18 89.05 1958.48 4.40 0.054 0.92 -1 2 2 3467.11 6847.68 4.31 0.102 6.92 0 2 11 1642.06 478.01 4.23 0.027 2.59 2 1 8 15881.24 11419.45 4.20 0.131 3.10 -10 12 14 863.13 3334.56 4.17 0.071 0.97 1 3 1 1980.82 826.26 4.11 0.035 5.31 3 8 6 1197.26 314.08 4.10 0.022 1.83 0 8 3 9482.43 6205.94 4.09 0.097 2.15 0 2 15 1310.85 332.71 4.06 0.022 1.93 1 4 6 429.28 4.14 4.04 0.003 3.15 0 3 2 2719.39 1327.80 4.03 0.045 5.47 3 0 6 10717.17 7350.54 4.02 0.105 3.25 3 1 8 5141.17 7974.33 3.95 0.110 2.74 -7 18 21 -207.22 2073.07 3.94 0.056 0.77 2 1 3 1778.97 749.03 3.91 0.034 5.27 Bond lengths and angles Br1 - Distance Angles La1 2.9283 (0.0007) Br1 - Br2 - Distance Angles La1 2.9265 (0.0008) Br2 - La1 - Distance Angles O3 2.3760 (0.0039) O1 2.3793 (0.0039) 176.00 (0.16) O4 2.3799 (0.0041) 90.64 (0.15) 93.32 (0.15) O2 2.3821 (0.0041) 88.62 (0.15) 87.56 (0.15) 171.68 (0.15) Br2 2.9265 (0.0008) 90.75 (0.11) 88.55 (0.11) 91.05 (0.10) 97.24 (0.11) Br1 2.9283 (0.0007) 92.07 (0.11) 88.92 (0.11) 84.75 (0.10) 86.99 (0.11) 174.97 (0.02) La1 - O3 O1 O4 O2 Br2 C1 - Distance Angles C6 1.3791 (0.0087) C2 1.3936 (0.0089) 119.73 (0.64) P1 1.7999 (0.0066) 122.37 (0.52) 117.82 (0.48) C1 - C6 C2 C2 - Distance Angles C1 1.3936 (0.0089) C3 1.3940 (0.0097) 119.27 (0.64) H2 0.9500 120.37 120.36 C2 - C1 C3 C3 - Distance Angles C4 1.3810 (0.0100) C2 1.3940 (0.0097) 121.26 (0.68) H3 0.9500 119.37 119.37 C3 - C4 C2 C4 - Distance Angles C5 1.3740 (0.0109) C3 1.3810 (0.0100) 118.82 (0.69) H4 0.9500 120.59 120.59 C4 - C5 C3 C5 - Distance Angles C4 1.3740 (0.0109) C6 1.3967 (0.0103) 121.00 (0.69) H5 0.9500 119.50 119.50 C5 - C4 C6 C6 - Distance Angles C1 1.3791 (0.0087) C5 1.3967 (0.0103) 119.92 (0.69) H6 0.9500 120.04 120.04 C6 - C1 C5 C7 - Distance Angles C8 1.3815 (0.0090) C12 1.3900 (0.0092) 119.82 (0.61) P1 1.8029 (0.0063) 118.09 (0.47) 122.05 (0.53) C7 - C8 C12 C8 - Distance Angles C9 1.3801 (0.0090) C7 1.3815 (0.0090) 120.01 (0.62) H8 0.9500 119.99 119.99 C8 - C9 C7 C9 - Distance Angles C10 1.3797 (0.0097) C8 1.3801 (0.0090) 120.53 (0.67) H9 0.9500 119.74 119.74 C9 - C10 C8 C10 - Distance Angles C11 1.3552 (0.0104) C9 1.3797 (0.0097) 119.60 (0.67) H10 0.9500 120.20 120.20 C10 - C11 C9 C11 - Distance Angles C10 1.3552 (0.0104) C12 1.3992 (0.0102) 121.27 (0.68) H11 0.9500 119.37 119.37 C11 - C10 C12 C12 - Distance Angles C7 1.3900 (0.0092) C11 1.3992 (0.0102) 118.74 (0.69) H12 0.9500 120.63 120.63 C12 - C7 C11 C13 - Distance Angles C14 1.4043 (0.0095) C18 1.4045 (0.0100) 119.59 (0.68) P1 1.7970 (0.0068) 121.33 (0.57) 118.96 (0.54) C13 - C14 C18 C14 - Distance Angles C15 1.3829 (0.0106) C13 1.4043 (0.0095) 119.06 (0.79) H14 0.9500 120.47 120.47 C14 - C15 C13 C15 - Distance Angles C14 1.3829 (0.0106) C16 1.3983 (0.0131) 121.65 (0.81) H15 0.9500 119.18 119.18 C15 - C14 C16 C16 - Distance Angles C17 1.3877 (0.0134) C15 1.3983 (0.0130) 118.09 (0.80) H16 0.9500 120.96 120.96 C16 - C17 C15 C17 - Distance Angles C18 1.3694 (0.0113) C16 1.3877 (0.0134) 121.86 (0.91) H17 0.9500 119.07 119.07 C17 - C18 C16 C18 - Distance Angles C17 1.3694 (0.0113) C13 1.4045 (0.0100) 119.74 (0.81) H18 0.9500 120.13 120.13 C18 - C17 C13 O1 - Distance Angles P1 1.5106 (0.0041) La1 2.3793 (0.0039) 171.10 (0.27) O1 - P1 P1 - Distance Angles O1 1.5106 (0.0041) C13 1.7970 (0.0069) 109.82 (0.30) C1 1.7999 (0.0066) 110.62 (0.26) 109.55 (0.30) C7 1.8029 (0.0064) 110.20 (0.27) 108.22 (0.30) 108.38 (0.29) P1 - O1 C13 C1 C19 - Distance Angles C20 1.3855 (0.0097) C24 1.3945 (0.0095) 120.59 (0.68) P2 1.8011 (0.0069) 118.93 (0.55) 120.44 (0.53) C19 - C20 C24 C20 - Distance Angles C21 1.3786 (0.0112) C19 1.3855 (0.0097) 118.91 (0.77) H20 0.9500 120.54 120.54 C20 - C21 C19 C21 - Distance Angles C22 1.3738 (0.0122) C20 1.3786 (0.0112) 121.46 (0.84) H21 0.9500 119.27 119.27 C21 - C22 C20 C22 - Distance Angles C21 1.3738 (0.0123) C23 1.3895 (0.0119) 119.69 (0.79) H22 0.9500 120.15 120.15 C22 - C21 C23 C23 - Distance Angles C22 1.3895 (0.0119) C24 1.3883 (0.0105) 119.87 (0.75) H23 0.9500 120.07 120.07 C23 - C22 C24 C24 - Distance Angles C23 1.3883 (0.0105) C19 1.3945 (0.0095) 119.42 (0.72) H24 0.9500 120.29 120.29 C24 - C23 C19 C25 - Distance Angles C30 1.3750 (0.0091) C26 1.3939 (0.0111) 118.90 (0.70) P2 1.8041 (0.0069) 123.40 (0.56) 117.64 (0.54) C25 - C30 C26 C26 - Distance Angles C25 1.3939 (0.0111) C27 1.3903 (0.0128) 119.37 (0.82) H26 0.9500 120.31 120.31 C26 - C25 C27 C27 - Distance Angles C28 1.3823 (0.0127) C26 1.3903 (0.0128) 120.67 (0.96) H27 0.9500 119.66 119.66 C27 - C28 C26 C28 - Distance Angles C29 1.3703 (0.0121) C27 1.3823 (0.0127) 119.64 (0.83) H28 0.9500 120.18 120.18 C28 - C29 C27 C29 - Distance Angles C28 1.3703 (0.0121) C30 1.3782 (0.0107) 119.87 (0.71) H29 0.9500 120.07 120.07 C29 - C28 C30 C30 - Distance Angles C25 1.3750 (0.0091) C29 1.3782 (0.0107) 121.49 (0.72) H30 0.9500 119.26 119.26 C30 - C25 C29 C31 - Distance Angles C32 1.3899 (0.0094) C36 1.4008 (0.0098) 120.28 (0.62) P2 1.8027 (0.0064) 122.75 (0.56) 116.97 (0.51) C31 - C32 C36 C32 - Distance Angles C31 1.3899 (0.0094) C33 1.4000 (0.0097) 119.36 (0.73) H32 0.9500 120.32 120.32 C32 - C31 C33 C33 - Distance Angles C34 1.3731 (0.0112) C32 1.4000 (0.0097) 119.71 (0.73) H33 0.9500 120.14 120.14 C33 - C34 C32 C34 - Distance Angles C33 1.3731 (0.0112) C35 1.3839 (0.0105) 121.27 (0.68) H34 0.9500 119.36 119.36 C34 - C33 C35 C35 - Distance Angles C34 1.3839 (0.0105) C36 1.3837 (0.0096) 119.70 (0.72) H35 0.9500 120.15 120.15 C35 - C34 C36 C36 - Distance Angles C35 1.3837 (0.0096) C31 1.4008 (0.0099) 119.63 (0.67) H36 0.9500 120.18 120.18 C36 - C35 C31 O2 - Distance Angles P2 1.5118 (0.0044) La1 2.3821 (0.0041) 167.80 (0.28) O2 - P2 P2 - Distance Angles O2 1.5118 (0.0044) C19 1.8011 (0.0069) 111.12 (0.29) C31 1.8027 (0.0064) 112.15 (0.28) 105.85 (0.31) C25 1.8041 (0.0070) 108.33 (0.28) 109.71 (0.32) 109.65 (0.31) P2 - O2 C19 C31 C37 - Distance Angles C38 1.4005 (0.0093) C42 1.3992 (0.0100) 119.45 (0.71) P3 1.7922 (0.0070) 122.21 (0.59) 118.23 (0.53) C37 - C38 C42 C38 - Distance Angles C39 1.3977 (0.0126) C37 1.4005 (0.0094) 118.61 (0.84) H38 0.9500 120.70 120.70 C38 - C39 C37 C39 - Distance Angles C40 1.3795 (0.0142) C38 1.3977 (0.0126) 121.74 (0.83) H39 0.9500 119.13 119.13 C39 - C40 C38 C40 - Distance Angles C39 1.3795 (0.0142) C41 1.3893 (0.0137) 119.62 (0.84) H40 0.9500 120.19 120.19 C40 - C39 C41 C41 - Distance Angles C42 1.3884 (0.0108) C40 1.3893 (0.0137) 119.64 (0.92) H41 0.9500 120.18 120.18 C41 - C42 C40 C42 - Distance Angles C41 1.3884 (0.0108) C37 1.3992 (0.0100) 120.93 (0.79) H42 0.9500 119.54 119.54 C42 - C41 C37 C43 - Distance Angles C48 1.3972 (0.0096) C44 1.4012 (0.0092) 119.27 (0.63) P3 1.7912 (0.0064) 118.83 (0.51) 121.89 (0.54) C43 - C48 C44 C44 - Distance Angles C43 1.4012 (0.0092) C45 1.4032 (0.0095) 119.53 (0.71) H44 0.9500 120.24 120.24 C44 - C43 C45 C45 - Distance Angles C46 1.3669 (0.0112) C44 1.4032 (0.0095) 120.45 (0.72) H45 0.9500 119.77 119.77 C45 - C46 C44 C46 - Distance Angles C45 1.3669 (0.0112) C47 1.3861 (0.0113) 120.43 (0.70) H46 0.9500 119.78 119.78 C46 - C45 C47 C47 - Distance Angles C46 1.3861 (0.0113) C48 1.3884 (0.0101) 120.15 (0.75) H47 0.9500 119.92 119.92 C47 - C46 C48 C48 - Distance Angles C47 1.3884 (0.0102) C43 1.3972 (0.0096) 120.16 (0.70) H48 0.9500 119.92 119.92 C48 - C47 C43 C49 - Distance Angles C50 1.3955 (0.0092) C54 1.4000 (0.0090) 118.55 (0.65) P3 1.7881 (0.0067) 119.21 (0.48) 122.24 (0.56) C49 - C50 C54 C50 - Distance Angles C51 1.3784 (0.0097) C49 1.3955 (0.0092) 120.96 (0.65) H50 0.9500 119.52 119.52 C50 - C51 C49 C51 - Distance Angles C50 1.3784 (0.0097) C52 1.3878 (0.0113) 120.24 (0.75) H51 0.9500 119.88 119.88 C51 - C50 C52 C52 - Distance Angles C51 1.3878 (0.0113) C53 1.3953 (0.0119) 119.79 (0.71) H52 0.9500 120.10 120.10 C52 - C51 C53 C53 - Distance Angles C54 1.3887 (0.0108) C52 1.3953 (0.0119) 119.77 (0.73) H53 0.9500 120.12 120.12 C53 - C54 C52 C54 - Distance Angles C53 1.3887 (0.0108) C49 1.4000 (0.0090) 120.66 (0.75) H54 0.9500 119.67 119.67 C54 - C53 C49 O3 - Distance Angles P3 1.5130 (0.0041) La1 2.3760 (0.0039) 177.35 (0.29) O3 - P3 P3 - Distance Angles O3 1.5130 (0.0041) C49 1.7881 (0.0067) 110.20 (0.28) C43 1.7912 (0.0064) 112.19 (0.27) 107.43 (0.30) C37 1.7922 (0.0070) 110.15 (0.28) 109.49 (0.32) 107.27 (0.30) P3 - O3 C49 C43 C55 - Distance Angles C60 1.3906 (0.0096) C56 1.4012 (0.0098) 119.39 (0.65) P4 1.7938 (0.0064) 117.96 (0.52) 122.62 (0.54) C55 - C60 C56 C56 - Distance Angles C57 1.3917 (0.0107) C55 1.4012 (0.0098) 118.59 (0.76) H56 0.9500 120.71 120.71 C56 - C57 C55 C57 - Distance Angles C58 1.3632 (0.0126) C56 1.3917 (0.0107) 121.33 (0.79) H57 0.9500 119.34 119.34 C57 - C58 C56 C58 - Distance Angles C57 1.3632 (0.0126) C59 1.3684 (0.0127) 120.11 (0.76) H58 0.9500 119.94 119.94 C58 - C57 C59 C59 - Distance Angles C58 1.3684 (0.0127) C60 1.3806 (0.0101) 120.32 (0.84) H59 0.9500 119.84 119.84 C59 - C58 C60 C60 - Distance Angles C59 1.3806 (0.0101) C55 1.3906 (0.0096) 120.24 (0.77) H60 0.9500 119.88 119.88 C60 - C59 C55 C61 - Distance Angles C66 1.3913 (0.0100) C62 1.4134 (0.0099) 119.04 (0.69) P4 1.7976 (0.0068) 122.45 (0.58) 118.38 (0.53) C61 - C66 C62 C62 - Distance Angles C63 1.3913 (0.0107) C61 1.4134 (0.0099) 119.65 (0.81) H62 0.9500 120.18 120.18 C62 - C63 C61 C63 - Distance Angles C64 1.3731 (0.0139) C62 1.3913 (0.0108) 120.58 (0.92) H63 0.9500 119.71 119.71 C63 - C64 C62 C64 - Distance Angles C63 1.3731 (0.0139) C65 1.3796 (0.0145) 120.04 (0.84) H64 0.9500 119.98 119.98 C64 - C63 C65 C65 - Distance Angles C64 1.3796 (0.0145) C66 1.3894 (0.0118) 120.73 (0.91) H65 0.9500 119.63 119.63 C65 - C64 C66 C66 - Distance Angles C61 1.3913 (0.0100) C65 1.3894 (0.0118) 119.96 (0.85) H66 0.9500 120.02 120.02 C66 - C61 C65 C67 - Distance Angles C72 1.3781 (0.0091) C68 1.3938 (0.0092) 120.82 (0.62) P4 1.8070 (0.0065) 117.28 (0.48) 121.88 (0.53) C67 - C72 C68 C68 - Distance Angles C67 1.3938 (0.0092) C69 1.3976 (0.0106) 119.14 (0.72) H68 0.9500 120.43 120.43 C68 - C67 C69 C69 - Distance Angles C68 1.3976 (0.0106) C70 1.3985 (0.0118) 119.49 (0.73) H69 0.9500 120.26 120.26 C69 - C68 C70 C70 - Distance Angles C71 1.3564 (0.0104) C69 1.3985 (0.0118) 120.93 (0.74) H70 0.9500 119.54 119.54 C70 - C71 C69 C71 - Distance Angles C70 1.3564 (0.0104) C72 1.4056 (0.0095) 120.12 (0.72) H71 0.9500 119.94 119.94 C71 - C70 C72 C72 - Distance Angles C67 1.3781 (0.0091) C71 1.4056 (0.0095) 119.48 (0.63) H72 0.9500 120.26 120.26 C72 - C67 C71 O4 - Distance Angles P4 1.5047 (0.0043) La1 2.3799 (0.0041) 171.75 (0.27) O4 - P4 P4 - Distance Angles O4 1.5047 (0.0044) C55 1.7938 (0.0064) 111.39 (0.28) C61 1.7976 (0.0068) 110.45 (0.29) 106.28 (0.30) C67 1.8070 (0.0065) 109.10 (0.27) 109.49 (0.30) 110.11 (0.30) P4 - O4 C55 C61 C101_a - Distance Angles C102_a 1.5424 (0.0151) H10A_a 0.9800 109.47 H10B_a 0.9800 109.47 109.47 H10C_a 0.9800 109.47 109.47 109.47 C101_a - C102_a H10A_a H10B_a C102_a - Distance Angles O101_a 1.3707 (0.0159) C101_a 1.5424 (0.0150) 93.76 (1.56) H10D_a 0.9900 112.97 112.97 H10E_a 0.9900 112.97 112.97 110.38 C102_a - O101_a C101_a H10D_a O101_a - Distance Angles C102_a 1.3707 (0.0158) H101_a 0.8400 109.47 O101_a - C102_a C111_b - Distance Angles C112_b 1.5298 (0.0157) H11A_b 0.9800 109.47 H11B_b 0.9800 109.47 109.47 H11C_b 0.9800 109.47 109.47 109.47 C111_b - C112_b H11A_b H11B_b C112_b - Distance Angles O111_b 1.3678 (0.0152) C111_b 1.5298 (0.0158) 101.00 (1.59) H11D_b 0.9900 111.57 111.57 H11E_b 0.9900 111.57 111.57 109.38 C112_b - O111_b C111_b H11D_b O111_b - Distance Angles C112_b 1.3678 (0.0152) H111_b 0.8400 109.47 O111_b - C112_b C201_a - Distance Angles C202_a 1.5406 (0.0177) H20A_a 0.9800 109.47 H20B_a 0.9800 109.47 109.47 H20C_a 0.9800 109.47 109.47 109.47 C201_a - C202_a H20A_a H20B_a C202_a - Distance Angles O201_a 1.3496 (0.0172) C201_a 1.5406 (0.0177) 94.96 (1.40) H20D_a 0.9900 112.74 112.75 H20E_a 0.9900 112.74 112.75 110.21 C202_a - O201_a C201_a H20D_a O201_a - Distance Angles C202_a 1.3496 (0.0172) H201_a 0.8400 109.47 O201_a - C202_a C211 - Distance Angles C212 1.5337 (0.0160) H21A 0.9800 109.47 H21B 0.9800 109.47 109.47 H21C 0.9800 109.47 109.47 109.47 C211 - C212 H21A H21B C212 - Distance Angles O211 1.3778 (0.0142) C211 1.5337 (0.0160) 104.11 (1.54) H21D 0.9900 110.93 110.94 H21E 0.9900 110.93 110.93 108.95 C212 - O211 C211 H21D O211 - Distance Angles C212 1.3778 (0.0142) H211 0.8400 109.47 O211 - C212 C301_a - Distance Angles C302_a 1.5553 (0.0144) H30A_a 0.9800 109.47 H30B_a 0.9800 109.47 109.47 H30C_a 0.9800 109.47 109.47 109.47 C301_a - C302_a H30A_a H30B_a C302_a - Distance Angles O301_a 1.3251 (0.0130) C301_a 1.5553 (0.0144) 97.88 (1.38) H30D_a 0.9900 112.19 112.19 H30E_a 0.9900 112.19 112.19 109.80 C302_a - O301_a C301_a H30D_a O301_a - Distance Angles C302_a 1.3251 (0.0130) H301_a 0.8400 109.47 O301_a - C302_a C311_b - Distance Angles C312_b 1.5303 (0.0186) H31A_b 0.9800 109.47 H31B_b 0.9800 109.47 109.47 H31C_b 0.9800 109.48 109.47 109.47 C311_b - C312_b H31A_b H31B_b C312_b - Distance Angles O311_b 1.3493 (0.0182) C311_b 1.5303 (0.0186) 101.46 (2.27) H31D_b 0.9900 111.46 111.48 H31E_b 0.9900 111.49 111.49 109.31 C312_b - O311_b C311_b H31D_b O311_b - Distance Angles C312_b 1.3493 (0.0182) H311_b 0.8400 109.46 O311_b - C312_b C401_b - Distance Angles C402_b 1.5373 (0.0163) H40A_b 0.9800 109.47 H40B_b 0.9800 109.47 109.47 H40C_b 0.9800 109.47 109.47 109.47 C401_b - C402_b H40A_b H40B_b C402_b - Distance Angles O401_b 1.3665 (0.0162) C401_b 1.5373 (0.0163) 110.55 (1.74) H40D_b 0.9900 109.54 109.54 H40E_b 0.9900 109.54 109.54 108.09 C402_b - O401_b C401_b H40D_b O401_b - Distance Angles C402_b 1.3665 (0.0163) H401_b 0.8400 109.47 O401_b - C402_b C501_a - Distance Angles C502_a 1.5121 (0.0149) H50A_a 0.9800 109.47 H50B_a 0.9800 109.47 109.47 H50C_a 0.9800 109.47 109.47 109.47 C501_a - C502_a H50A_a H50B_a C502_a - Distance Angles O501_a 1.3026 (0.0120) C501_a 1.5121 (0.0149) 88.40 (1.09) H50D_a 0.9900 113.92 113.92 H50E_a 0.9900 113.92 113.92 111.12 C502_a - O501_a C501_a H50D_a O501_a - Distance Angles C502_a 1.3026 (0.0120) H501_a 0.8400 109.47 O501_a - C502_a FMAP and GRID set by program FMAP 2 2 77 GRID -1.351 -1 -1 1.351 1 1 R1 = 0.1000 for 16989 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 2.32 at 0.3616 0.6048 0.4150 [ 0.57 A from H101 ] Deepest hole -0.97 at 0.4864 0.6117 0.3395 [ 0.40 A from C301 ] Mean = 0.00, Rms deviation from mean = 0.14 e/A^3, Highest memory used = 11476 /186027 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.3616 0.6048 0.4150 1.00000 0.05 2.32 0.57 H101 0.72 O101 1.11 H11D 1.42 C102 Q2 1 0.5084 0.1076 0.1335 1.00000 0.05 1.84 0.58 C301 0.69 H30C 1.04 H30A 1.13 H31A Q3 1 0.6015 0.2115 0.1189 1.00000 0.05 1.72 0.67 H40A 0.69 C401 1.09 H40C 1.22 H40B Q4 1 0.5638 0.1407 0.1595 1.00000 0.05 1.16 0.68 C301 0.95 H30A 1.15 H30B 1.35 C302 Q5 1 0.3514 0.3193 0.1997 1.00000 0.05 1.02 0.47 C502 0.83 O501 1.18 BR5 1.23 H50D Shortest distances between peaks (including symmetry equivalents) 2 4 1.20 3 4 1.88 1 3 2.24 2 3 2.36 1 2 2.55 1 4 2.69 Time profile in seconds ----------------------- 0.23: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.03: Generate connectivity array 0.06: 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 0.05: Analyse other restraints etc. 19.72: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.39: Set up l.s. refinement 0.03: Generate idealized H-atoms 332.24: Structure factors and derivatives 1201.77: Sum l.s. matrices 0.61: Generate and apply antibumping restraints 3.25: Apply other restraints 88.27: Solve l.s. equations 0.00: Generate HTAB table 0.48: Other dependent quantities, CIF, tables 0.45: Analysis of variance 0.14: Merge reflections for Fourier and .fcf 0.66: Fourier summations 0.05: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1084 finished at 10:47:11 Total CPU time: 1645.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++