+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - UNIX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + p1lys_0 started at 09:50:21 on 27-Jun-2000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL P1 lysozyme after mol rep CELL 0.92700 26.650 30.800 33.630 89.30 72.60 67.80 ZERR 1 0.027 0.031 0.034 0.05 0.05 0.05 REM Space group P1 LATT -1 SFAC C H N O S UNIT 613 1189 193 185 10 V = 24229.22 F(000) = 7858.0 Mu = 0.09 mm-1 Cell Wt = 14545.17 Rho = 0.997 DEFS 0.02 0.1 0.01 0.04 L.S. 20 -1 BLOC 1 SHEL 10 2.5 STIR 4.0 20 FMAP 2 PLAN 200 2.3 LIST 6 WPDB 2 DELU $C_* $N_* $O_* $S_* SIMU 0.1 $C_* $N_* $O_* $S_* REM ISOR and CONN 0 recommended on adding water BUMP SWAT REM HOPE REM Remove MERG 4 instruction if Friedel opposites should not be merged MERG 4 REM MORE 0 would reduce output if not required for diagnostic purposes REM MORE 0 REM Remove 'REM ' before RTAB to activate remaining tables RTAB_* Cvol CA RTAB_* Omeg CA_+ N_+ C CA RTAB_* Phi C_- N CA C RTAB_* Psi N CA C N_+ RTAB_ARG Chi1 N CA CB CG RTAB_ARG Chi2 CA CB CG CD RTAB_ARG Chi3 CB CG CD NE RTAB_ARG Chi4 CG CD NE CZ RTAB_ASN Chi1 N CA CB CG RTAB_ASN Chi2 CA CB CG OD1 RTAB_ASP Chi1 N CA CB CG RTAB_ASP Chi2 CA CB CG OD1 RTAB_CYS Chi1 N CA CB SG RTAB_GLN Chi1 N CA CB CG RTAB_GLN Chi2 CA CB CG CD RTAB_GLN Chi3 CB CG CD OE1 RTAB_GLU Chi1 N CA CB CG RTAB_GLU Chi2 CA CB CG CD RTAB_GLU Chi3 CB CG CD OE1 RTAB_HIS Chi1 N CA CB CG RTAB_HIS Chi2 CA CB CG ND1 RTAB_ILE Chi1 N CA CB CG1 RTAB_ILE Chi2 CA CB CG1 CD1 RTAB_ILE Cvol CB RTAB_LEU Chi1 N CA CB CG RTAB_LEU Chi2 CA CB CG CD1 RTAB_LYS Chi1 N CA CB CG RTAB_LYS Chi2 CA CB CG CD RTAB_LYS Chi3 CB CG CD CE RTAB_LYS Chi4 CG CD CE NZ RTAB_MET Chi1 N CA CB CG RTAB_MET Chi2 CA CB CG SD RTAB_MET Chi3 CB CG SD CE RTAB_PHE Chi1 N CA CB CG RTAB_PHE Chi2 CA CB CG CD1 RTAB_PRO Chi1 N CA CB CG RTAB_PRO Chi2 CA CB CG CD RTAB_PRO Chi3 CB CG CD N RTAB_SER Chi1 N CA CB OG RTAB_THR Chi1 N CA CB OG1 RTAB_THR Cvol CB RTAB_TRP Chi1 N CA CB CG RTAB_TRP Chi2 CA CB CG CD1 RTAB_TYR Chi1 N CA CB CG RTAB_TYR Chi2 CA CB CG CD1 RTAB_VAL Chi1 N CA CB CG1 REM Remove 'REM ' in following to activate H-atom generation REM HFIX 33 N_1 REM HFIX_ALA 43 N REM HFIX_ALA 13 CA REM HFIX_ALA 33 CB REM HFIX_ARG 13 CA REM HFIX_ARG 23 CB CG CD REM HFIX_ARG 43 N NE REM HFIX_ARG 93 NH1 NH2 REM HFIX_ASN 43 N REM HFIX_ASN 13 CA REM HFIX_ASN 23 CB REM HFIX_ASN 93 ND2 REM HFIX_ASP 43 N REM HFIX_ASP 13 CA REM HFIX_ASP 23 CB REM HFIX_CYS 43 N REM HFIX_CYS 13 CA REM HFIX_CYS 23 CB REM HFIX_GLN 43 N REM HFIX_GLN 13 CA REM HFIX_GLN 23 CB CG REM HFIX_GLN 93 NE2 REM HFIX_GLU 43 N REM HFIX_GLU 13 CA REM HFIX_GLU 23 CB CG REM HFIX_GLY 43 N REM HFIX_GLY 23 CA REM HFIX_HIS 13 CA REM HFIX_HIS 23 CB REM HFIX_HIS 43 N ND1 CE1 CD2 REM HFIX_ILE 43 N REM HFIX_ILE 13 CA CB REM HFIX_ILE 23 CG1 REM HFIX_ILE 33 CD1 CG2 REM HFIX_LEU 43 N REM HFIX_LEU 13 CA CG REM HFIX_LEU 23 CB REM HFIX_LEU 33 CD1 CD2 REM HFIX_LYS 43 N REM HFIX_LYS 13 CA REM HFIX_LYS 23 CB CG CD CE REM HFIX_LYS 33 NZ REM HFIX_MET 43 N REM HFIX_MET 13 CA REM HFIX_MET 23 CB CG REM HFIX_MET 33 CE REM HFIX_PHE 13 CA REM HFIX_PHE 23 CB REM HFIX_PHE 43 N CD1 CD2 CE1 CE2 CZ REM HFIX_PRO 13 CA REM HFIX_PRO 23 CB CG CD REM HFIX_SER 43 N REM HFIX_SER 13 CA REM HFIX_SER 23 CB REM HFIX_SER 83 OG REM HFIX_THR 43 N REM HFIX_THR 13 CA CB REM HFIX_THR 33 CG2 REM HFIX_THR 83 OG1 REM HFIX_TRP 13 CA REM HFIX_TRP 23 CB REM HFIX_TRP 43 N CD1 NE1 CZ2 CH2 CZ3 CE3 REM HFIX_TYR 13 CA REM HFIX_TYR 23 CB REM HFIX_TYR 43 N CD1 CD2 CE1 CE2 REM HFIX_TYR 83 OH REM HFIX_VAL 43 N REM HFIX_VAL 13 CA CB REM HFIX_VAL 33 CG1 CG2 DFIX_* 1.329 C_- N DANG_* 2.425 CA_- N DANG_* 2.250 O_- N DANG_* 2.435 C_- CA FLAT_* 0.5 O_- CA_- N C_- CA CHIV_ALA C CHIV_ALA 2.477 CA DFIX_ALA 1.231 C O DFIX_ALA 1.525 C CA DFIX_ALA 1.521 CA CB DFIX_ALA 1.458 N CA DANG_ALA 2.462 C N DANG_ALA 2.401 O CA DANG_ALA 2.503 C CB DANG_ALA 2.446 CB N CHIV_ARG C CZ CHIV_ARG 2.503 CA FLAT_ARG CD NH1 NH2 NE CZ DFIX_ARG 1.231 C O DFIX_ARG 1.458 CA N DFIX_ARG 1.525 C CA DFIX_ARG 1.530 CA CB DFIX_ARG 1.520 CB CG CG CD DFIX_ARG 1.460 CD NE DFIX_ARG 1.326 CZ NE CZ NH1 CZ NH2 DANG_ARG 2.455 N CB DANG_ARG 2.401 O CA DANG_ARG 2.504 C CB DANG_ARG 2.462 C N DANG_ARG 2.559 CA CG DANG_ARG 2.510 CB CD DANG_ARG 2.471 CG NE DANG_ARG 2.466 CD CZ DANG_ARG 2.299 NE NH1 NE NH2 DANG_ARG 2.293 NH1 NH2 CHIV_ASN C CG CHIV_ASN 2.503 CA DFIX_ASN 1.231 C O CG OD1 DFIX_ASN 1.525 C CA DFIX_ASN 1.458 N CA DFIX_ASN 1.530 CA CB DFIX_ASN 1.516 CB CG DFIX_ASN 1.328 CG ND2 DANG_ASN 2.401 O CA DANG_ASN 2.462 C N DANG_ASN 2.455 CB N DANG_ASN 2.504 C CB DANG_ASN 2.534 CA CG DANG_ASN 2.393 CB OD1 DANG_ASN 2.419 CB ND2 DANG_ASN 2.245 OD1 ND2 CHIV_ASP C CG CHIV_ASP 2.503 CA DFIX_ASP 1.231 C O DFIX_ASP 1.525 C CA DFIX_ASP 1.530 CA CB DFIX_ASP 1.516 CB CG DFIX_ASP 1.458 CA N DFIX_ASP 1.249 CG OD1 CG OD2 DANG_ASP 2.401 O CA DANG_ASP 2.462 C N DANG_ASP 2.455 CB N DANG_ASP 2.504 C CB DANG_ASP 2.534 CA CG DANG_ASP 2.379 CB OD1 CB OD2 DANG_ASP 2.194 OD1 OD2 CHIV_CYS C CHIV_CYS 2.503 CA DFIX_CYS 1.231 C O DFIX_CYS 1.525 C CA DFIX_CYS 1.458 N CA DFIX_CYS 1.530 CA CB DFIX_CYS 1.808 CB SG DANG_CYS 2.401 O CA DANG_CYS 2.504 C CB DANG_CYS 2.455 CB N DANG_CYS 2.462 C N DANG_CYS 2.810 CA SG CHIV_GLN C CD CHIV_GLN 2.503 CA DFIX_GLN 1.231 C O DFIX_GLN 1.458 N CA DFIX_GLN 1.525 C CA DFIX_GLN 1.530 CA CB DFIX_GLN 1.520 CB CG DFIX_GLN 1.516 CG CD DFIX_GLN 1.231 CD OE1 DFIX_GLN 1.328 CD NE2 DANG_GLN 2.401 O CA DANG_GLN 2.462 C N DANG_GLN 2.455 CB N DANG_GLN 2.504 C CB DANG_GLN 2.559 CA CG DANG_GLN 2.526 CB CD DANG_GLN 2.393 CG OE1 DANG_GLN 2.419 CG NE2 DANG_GLN 2.245 OE1 NE2 CHIV_GLU C CD CHIV_GLU 2.503 CA DFIX_GLU 1.231 C O DFIX_GLU 1.458 N CA DFIX_GLU 1.525 C CA DFIX_GLU 1.530 CA CB DFIX_GLU 1.520 CB CG DFIX_GLU 1.516 CG CD DFIX_GLU 1.249 CD OE1 CD OE2 DANG_GLU 2.401 O CA DANG_GLU 2.462 C N DANG_GLU 2.455 CB N DANG_GLU 2.504 C CB DANG_GLU 2.559 CA CG DANG_GLU 2.526 CB CD DANG_GLU 2.379 CG OE1 CG OE2 DANG_GLU 2.194 OE1 OE2 CHIV_GLY C DFIX_GLY 1.231 O C DFIX_GLY 1.516 C CA DFIX_GLY 1.451 CA N DANG_GLY 2.467 C N DANG_GLY 2.393 O CA FLAT_HIS CB ND1 NE2 CD2 CE1 CG CHIV_HIS C CHIV_HIS 2.503 CA DFIX_HIS 1.231 C O DFIX_HIS 1.525 C CA DFIX_HIS 1.458 CA N DFIX_HIS 1.530 CA CB DFIX_HIS 1.497 CB CG DFIX_HIS 1.378 CG ND1 DFIX_HIS 1.321 ND1 CE1 CE1 NE2 DFIX_HIS 1.374 NE2 CD2 DFIX_HIS 1.354 CD2 CG DANG_HIS 2.401 O CA DANG_HIS 2.462 C N DANG_HIS 2.504 C CB DANG_HIS 2.455 N CB DANG_HIS 2.536 CA CG DANG_HIS 2.524 CB ND1 DANG_HIS 2.597 CB CD2 DANG_HIS 2.202 CG CE1 DANG_HIS 2.196 CG NE2 DANG_HIS 2.194 CE1 CD2 DANG_HIS 2.143 ND1 NE2 DANG_HIS 2.170 ND1 CD2 CHIV_ILE C CHIV_ILE 2.516 CA CHIV_ILE 2.495 CB DFIX_ILE 1.231 C O DFIX_ILE 1.525 C CA DFIX_ILE 1.458 CA N DFIX_ILE 1.540 CA CB DFIX_ILE 1.530 CB CG1 DFIX_ILE 1.521 CB CG2 DFIX_ILE 1.513 CG1 CD1 DANG_ILE 2.401 O CA DANG_ILE 2.462 C N DANG_ILE 2.479 N CB DANG_ILE 2.576 CA CG1 DANG_ILE 2.515 CA CG2 DANG_ILE 2.549 CB CD1 DANG_ILE 2.510 CG1 CG2 DANG_ILE 2.497 C CB CHIV_LEU C CHIV_LEU 2.503 CA CHIV_LEU -2.589 CG DFIX_LEU 1.231 C O DFIX_LEU 1.525 C CA DFIX_LEU 1.458 N CA DFIX_LEU 1.530 CA CB CB CG DFIX_LEU 1.521 CG CD1 CG CD2 DANG_LEU 2.401 O CA DANG_LEU 2.462 C N DANG_LEU 2.455 N CB DANG_LEU 2.504 C CB DANG_LEU 2.599 CA CG DANG_LEU 2.510 CB CD1 CB CD2 DANG_LEU 2.504 CD1 CD2 CHIV_LYS C CHIV_LYS 2.503 CA DFIX_LYS 1.231 C O DFIX_LYS 1.525 C CA DFIX_LYS 1.458 CA N DFIX_LYS 1.530 CA CB DFIX_LYS 1.520 CB CG CG CD CD CE DFIX_LYS 1.489 CE NZ DANG_LYS 2.401 O CA DANG_LYS 2.462 C N DANG_LYS 2.455 N CB DANG_LYS 2.504 C CB DANG_LYS 2.559 CA CG DANG_LYS 2.510 CB CD CG CE DANG_LYS 2.493 CD NZ CHIV_MET C CHIV_MET 2.503 CA DFIX_MET 1.231 C O DFIX_MET 1.458 N CA DFIX_MET 1.525 C CA DFIX_MET 1.530 CA CB DFIX_MET 1.520 CB CG DFIX_MET 1.803 CG SD DFIX_MET 1.791 SD CE DANG_MET 2.401 O CA DANG_MET 2.462 C N DANG_MET 2.455 N CB DANG_MET 2.559 CA CG DANG_MET 2.771 CB SD DANG_MET 2.504 C CB DANG_MET 2.771 CG CE FLAT_PHE CG CD1 CE2 CB CD2 CE1 CZ CHIV_PHE C CHIV_PHE 2.503 CA DFIX_PHE 1.231 C O DFIX_PHE 1.458 N CA DFIX_PHE 1.525 C CA DFIX_PHE 1.530 CA CB DFIX_PHE 1.520 CB CG DFIX_PHE 1.384 CG CD1 CG CD2 DFIX_PHE 1.382 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ DANG_PHE 2.401 O CA DANG_PHE 2.462 C N DANG_PHE 2.504 C CB DANG_PHE 2.455 N CB DANG_PHE 2.555 CA CG DANG_PHE 2.525 CB CD1 CB CD2 DANG_PHE 2.404 CG CE1 CG CE2 DANG_PHE 2.394 CD1 CZ CD2 CZ CE1 CE2 DANG_PHE 2.380 CD1 CD2 CHIV_PRO C N CHIV_PRO 2.728 CA DFIX_PRO 1.231 C O DFIX_PRO 1.525 C CA DFIX_PRO 1.466 CA N DFIX_PRO 1.473 N CD DFIX_PRO 1.503 CD CG DFIX_PRO 1.492 CG CB DFIX_PRO 1.530 CB CA DANG_PRO 2.401 O CA DANG_PRO 2.477 C N DANG_PRO 2.504 C CB DANG_PRO 2.437 CA CD DANG_PRO 2.332 N CG DANG_PRO 2.393 CD CB DANG_PRO 2.390 CA CG DANG_PRO 2.345 N CB DANG_PRO 2.497 CD C_- CHIV_SER C CHIV_SER 2.503 CA DFIX_SER 1.231 C O DFIX_SER 1.525 C CA DFIX_SER 1.458 N CA DFIX_SER 1.530 CA CB DFIX_SER 1.417 CB OG DANG_SER 2.401 O CA DANG_SER 2.462 C N DANG_SER 2.504 C CB DANG_SER 2.455 N CB DANG_SER 2.431 CA OG CHIV_THR C CHIV_THR 2.516 CA CHIV_THR -2.628 CB DFIX_THR 1.231 C O DFIX_THR 1.525 C CA DFIX_THR 1.458 N CA DFIX_THR 1.540 CA CB DFIX_THR 1.433 CB OG1 DFIX_THR 1.521 CB CG2 DANG_THR 2.401 O CA DANG_THR 2.462 C N DANG_THR 2.497 C CB DANG_THR 2.479 N CB DANG_THR 2.430 CA OG1 DANG_THR 2.515 CA CG2 DANG_THR 2.373 OG1 CG2 FLAT_TRP CB CE2 CZ3 CG CD1 NE1 CD2 CZ2 CH2 CE3 CHIV_TRP C CHIV_TRP 2.503 CA DFIX_TRP 1.231 C O DFIX_TRP 1.525 C CA DFIX_TRP 1.458 N CA DFIX_TRP 1.530 CA CB DFIX_TRP 1.498 CB CG DFIX_TRP 1.365 CG CD1 DFIX_TRP 1.374 CD1 NE1 DFIX_TRP 1.370 NE1 CE2 DFIX_TRP 1.394 CE2 CZ2 DFIX_TRP 1.368 CZ2 CH2 DFIX_TRP 1.400 CH2 CZ3 DFIX_TRP 1.382 CZ3 CE3 DFIX_TRP 1.398 CE3 CD2 DFIX_TRP 1.433 CD2 CG DFIX_TRP 1.409 CD2 CE2 DANG_TRP 2.401 O CA DANG_TRP 2.462 C N DANG_TRP 2.504 C CB DANG_TRP 2.455 N CB DANG_TRP 2.534 CA CG DANG_TRP 2.562 CB CD1 DANG_TRP 2.621 CB CD2 DANG_TRP 2.246 CG NE1 DANG_TRP 2.605 CG CE3 DANG_TRP 2.288 CG CE2 DANG_TRP 2.233 CD1 CE2 DANG_TRP 2.239 CD1 CD2 DANG_TRP 2.240 NE1 CD2 DANG_TRP 2.361 CE2 CH2 DANG_TRP 2.416 CE2 CE3 DANG_TRP 2.390 CD2 CZ3 DANG_TRP 2.456 CD2 CZ2 DANG_TRP 2.423 CE3 CH2 DANG_TRP 2.415 CZ3 CZ2 DANG_TRP 2.506 NE1 CZ2 FLAT_TYR CB CD1 CE2 CG CD2 CE1 CZ OH CHIV_TYR C CHIV_TYR 2.503 CA DFIX_TYR 1.231 C O DFIX_TYR 1.458 N CA DFIX_TYR 1.525 C CA DFIX_TYR 1.530 CA CB DFIX_TYR 1.512 CB CG DFIX_TYR 1.389 CG CD2 CG CD1 DFIX_TYR 1.382 CD2 CE2 CD1 CE1 DFIX_TYR 1.378 CE2 CZ CE1 CZ DFIX_TYR 1.376 CZ OH DANG_TYR 2.401 O CA DANG_TYR 2.462 C N DANG_TYR 2.455 N CB DANG_TYR 2.504 C CB DANG_TYR 2.550 CA CG DANG_TYR 2.523 CB CD1 CB CD2 DANG_TYR 2.414 CG CE1 CG CE2 DANG_TYR 2.385 CZ CD1 CZ CD2 DANG_TYR 2.384 OH CE1 OH CE2 DANG_TYR 2.382 CD1 CD2 DANG_TYR 2.390 CE1 CE2 CHIV_VAL C CHIV_VAL 2.516 CA CHIV_VAL -2.622 CB DFIX_VAL 1.231 C O DFIX_VAL 1.458 N CA DFIX_VAL 1.525 C CA DFIX_VAL 1.540 CA CB DFIX_VAL 1.521 CB CG2 CB CG1 DANG_VAL 2.401 O CA DANG_VAL 2.462 C N DANG_VAL 2.497 C CB DANG_VAL 2.515 CA CG1 CA CG2 DANG_VAL 2.479 N CB DANG_VAL 2.504 CG1 CG2 DFIX 2.031 SG_6 SG_127 SG_30 SG_115 SG_64 SG_80 SG_76 SG_94 DANG 3.035 CB_6 SG_127 SG_6 CB_127 CB_30 SG_115 SG_30 CB_115 CB_64 SG_80 DANG 3.035 SG_64 CB_80 CB_76 SG_94 SG_76 CB_94 DFIX_129 1.249 C OT1 C OT2 DANG_129 2.379 CA OT1 CA OT2 DANG_129 2.194 OT1 OT2 WGHT 0.1 FVAR 1.00000 AFIX 6 RESI 1 LYS N 3 -0.767664 1.175446 0.918490 11.00000 0.20264 CA 1 -0.776258 1.151291 0.956788 11.00000 0.20264 C 1 -0.728015 1.102687 0.946939 11.00000 0.25330 O 4 -0.707693 1.079764 0.910962 11.00000 0.25330 CB 1 -0.834862 1.147082 0.967703 11.00000 0.25330 CG 1 -0.842224 1.115053 1.002300 11.00000 0.34196 CD 1 -0.895559 1.105336 1.009106 11.00000 0.44328 CE 1 -0.899909 1.073241 1.044550 11.00000 0.56993 NZ 3 -0.944544 1.055183 1.045114 11.00000 0.56993 RESI 2 VAL N 3 -0.707911 1.087630 0.977709 11.00000 0.20264 CA 1 -0.661001 1.042616 0.975890 11.00000 0.20264 C 1 -0.689325 1.011026 1.000794 11.00000 0.25330 O 4 -0.715523 1.021023 1.039061 11.00000 0.25330 CB 1 -0.614818 1.048397 0.990600 11.00000 0.25330 CG1 1 -0.564460 1.000916 0.986774 11.00000 0.31663 CG2 1 -0.587372 1.080121 0.965382 11.00000 0.31663 RESI 3 PHE N 3 -0.686985 0.975196 0.979277 11.00000 0.20264 CA 1 -0.716440 0.944279 1.000136 11.00000 0.20264 C 1 -0.677200 0.907861 1.021025 11.00000 0.25330 O 4 -0.624756 0.895743 1.006942 11.00000 0.25330 CB 1 -0.732432 0.920879 0.969460 11.00000 0.25330 CG 1 -0.786875 0.947066 0.959830 11.00000 0.31663 CD1 1 -0.835341 0.938275 0.980406 11.00000 0.31663 CD2 1 -0.789384 0.978860 0.929688 11.00000 0.31663 CE1 1 -0.886941 0.961119 0.972879 11.00000 0.31663 CE2 1 -0.840141 1.001405 0.920372 11.00000 0.31663 CZ 1 -0.889050 0.993181 0.942360 11.00000 0.31663 RESI 4 GLY N 3 -0.704657 0.890839 1.052329 11.00000 0.20264 CA 1 -0.673926 0.848663 1.070709 11.00000 0.20264 C 1 -0.673147 0.806524 1.046212 11.00000 0.25330 O 4 -0.709172 0.812666 1.027675 11.00000 0.25330 RESI 5 ARG N 3 -0.633730 0.765107 1.046463 11.00000 0.20264 CA 1 -0.625966 0.722636 1.020743 11.00000 0.20264 C 1 -0.681244 0.715726 1.030843 11.00000 0.25330 O 4 -0.702068 0.714624 1.002582 11.00000 0.25330 CB 1 -0.575191 0.681553 1.025511 11.00000 0.25330 CG 1 -0.562117 0.631609 1.006597 11.00000 0.34196 CD 1 -0.507682 0.600431 1.018046 11.00000 0.44328 NE 3 -0.522780 0.595268 1.062240 11.00000 0.56993 CZ 1 -0.544922 0.565297 1.081719 11.00000 0.56993 NH1 3 -0.559146 0.535073 1.063997 11.00000 0.56993 NH2 3 -0.553364 0.564329 1.122808 11.00000 0.56993 RESI 6 CYS N 3 -0.707017 0.711071 1.070521 11.00000 0.20264 CA 1 -0.757026 0.697825 1.081248 11.00000 0.20264 C 1 -0.808536 0.736776 1.074630 11.00000 0.25330 O 4 -0.844587 0.728897 1.062146 11.00000 0.25330 CB 1 -0.769307 0.685207 1.127199 11.00000 0.25330 SG 5 -0.715675 0.630882 1.133159 11.00000 0.25330 RESI 7 GLU N 3 -0.812734 0.780236 1.083193 11.00000 0.20264 CA 1 -0.858393 0.822556 1.077955 11.00000 0.20264 C 1 -0.856448 0.822653 1.031721 11.00000 0.25330 O 4 -0.899895 0.830867 1.022500 11.00000 0.25330 CB 1 -0.855437 0.868124 1.090376 11.00000 0.25330 CG 1 -0.898964 0.915126 1.083914 11.00000 0.34196 CD 1 -0.886489 0.957148 1.094108 11.00000 0.44328 OE1 4 -0.840341 0.954557 1.094139 11.00000 0.44328 OE2 4 -0.928536 0.995374 1.103424 11.00000 0.44328 RESI 8 LEU N 3 -0.803572 0.810521 1.003586 11.00000 0.20264 CA 1 -0.797865 0.807109 0.958701 11.00000 0.20264 C 1 -0.809030 0.765793 0.945810 11.00000 0.25330 O 4 -0.835567 0.769915 0.920278 11.00000 0.25330 CB 1 -0.739172 0.808398 0.932134 11.00000 0.25330 CG 1 -0.732619 0.805357 0.884677 11.00000 0.31663 CD1 1 -0.768587 0.852470 0.873072 11.00000 0.31663 CD2 1 -0.670183 0.788208 0.858989 11.00000 0.31663 RESI 9 ALA N 3 -0.786392 0.725096 0.959862 11.00000 0.20264 CA 1 -0.797505 0.684079 0.948476 11.00000 0.20264 C 1 -0.861552 0.696456 0.960489 11.00000 0.25330 O 4 -0.884724 0.683929 0.937749 11.00000 0.25330 CB 1 -0.770063 0.642404 0.971310 11.00000 0.25330 RESI 10 ALA N 3 -0.892025 0.722336 0.996278 11.00000 0.20264 CA 1 -0.954655 0.735808 1.013811 11.00000 0.20264 C 1 -0.984370 0.770320 0.987087 11.00000 0.25330 O 4 -1.025777 0.768385 0.978838 11.00000 0.25330 CB 1 -0.973941 0.756723 1.059010 11.00000 0.25330 RESI 11 ALA N 3 -0.965106 0.803290 0.973757 11.00000 0.20264 CA 1 -0.992542 0.836659 0.946594 11.00000 0.20264 C 1 -0.980414 0.811577 0.903905 11.00000 0.25330 O 4 -1.016724 0.824732 0.885367 11.00000 0.25330 CB 1 -0.971340 0.876402 0.942861 11.00000 0.25330 RESI 12 MET N 3 -0.927503 0.777819 0.886779 11.00000 0.20264 CA 1 -0.910066 0.753781 0.844027 11.00000 0.20264 C 1 -0.942844 0.721916 0.845752 11.00000 0.25330 O 4 -0.961286 0.717435 0.816582 11.00000 0.25330 CB 1 -0.845369 0.725743 0.828031 11.00000 0.25330 CG 1 -0.813463 0.757511 0.810528 11.00000 0.34196 SD 5 -0.737293 0.718345 0.799080 11.00000 0.34196 CE 1 -0.703530 0.747502 0.760688 11.00000 0.50660 RESI 13 LYS N 3 -0.950230 0.700656 0.880380 11.00000 0.20264 CA 1 -0.983649 0.669823 0.886591 11.00000 0.20264 C 1 -1.043778 0.698937 0.886653 11.00000 0.25330 O 4 -1.066666 0.686156 0.863850 11.00000 0.25330 CB 1 -0.982960 0.645597 0.926520 11.00000 0.25330 CG 1 -0.993856 0.599251 0.925798 11.00000 0.34196 CD 1 -1.021760 0.591465 0.969773 11.00000 0.44328 CE 1 -1.044033 0.552478 0.973380 11.00000 0.56993 NZ 3 -1.004844 0.511399 0.988562 11.00000 0.56993 RESI 14 ARG N 3 -1.070254 0.741182 0.909519 11.00000 0.20264 CA 1 -1.130110 0.772139 0.914381 11.00000 0.20264 C 1 -1.137303 0.787557 0.873041 11.00000 0.25330 O 4 -1.180773 0.795842 0.863004 11.00000 0.25330 CB 1 -1.148196 0.814903 0.945935 11.00000 0.25330 CG 1 -1.208505 0.850702 0.952459 11.00000 0.34196 CD 1 -1.215232 0.896742 0.973192 11.00000 0.44328 NE 3 -1.260310 0.935341 0.962465 11.00000 0.56993 CZ 1 -1.257502 0.977609 0.957917 11.00000 0.56993 NH1 3 -1.214090 0.985628 0.963563 11.00000 0.56993 NH2 3 -1.298165 1.010938 0.946563 11.00000 0.56993 RESI 15 HIS N 3 -1.090210 0.790200 0.846913 11.00000 0.20264 CA 1 -1.089524 0.808886 0.806168 11.00000 0.20264 C 1 -1.072093 0.770374 0.771133 11.00000 0.25330 O 4 -1.061855 0.779691 0.733619 11.00000 0.25330 CB 1 -1.054383 0.839615 0.796414 11.00000 0.25330 CG 1 -1.089592 0.890423 0.813320 11.00000 0.31663 ND1 3 -1.088871 0.912102 0.848073 11.00000 0.31663 CD2 1 -1.127710 0.924062 0.798641 11.00000 0.31663 CE1 1 -1.124749 0.956894 0.854723 11.00000 0.31663 NE2 3 -1.148977 0.964766 0.824800 11.00000 0.31663 RESI 16 GLY N 3 -1.069954 0.728744 0.782017 11.00000 0.20264 CA 1 -1.055896 0.687041 0.755732 11.00000 0.20264 C 1 -0.994161 0.658244 0.731361 11.00000 0.25330 O 4 -0.982928 0.629736 0.699681 11.00000 0.25330 RESI 17 LEU N 3 -0.951512 0.662114 0.741837 11.00000 0.20264 CA 1 -0.892254 0.633630 0.717999 11.00000 0.20264 C 1 -0.866860 0.583570 0.728224 11.00000 0.25330 O 4 -0.822248 0.557512 0.698426 11.00000 0.25330 CB 1 -0.852232 0.658807 0.719630 11.00000 0.25330 CG 1 -0.854081 0.699470 0.694380 11.00000 0.31663 CD1 1 -0.813377 0.720432 0.700873 11.00000 0.31663 CD2 1 -0.841225 0.686428 0.647958 11.00000 0.31663 RESI 18 ASP N 3 -0.886209 0.569079 0.763950 11.00000 0.20264 CA 1 -0.859024 0.518757 0.771321 11.00000 0.20264 C 1 -0.864585 0.486946 0.739045 11.00000 0.25330 O 4 -0.912870 0.492779 0.738042 11.00000 0.25330 CB 1 -0.881807 0.509231 0.815672 11.00000 0.25330 CG 1 -0.854797 0.460483 0.827654 11.00000 0.34196 OD1 4 -0.805325 0.429774 0.810246 11.00000 0.44328 OD2 4 -0.886479 0.450732 0.860149 11.00000 0.44328 RESI 19 ASN N 3 -0.814702 0.453686 0.716242 11.00000 0.20264 CA 1 -0.808875 0.421839 0.681771 11.00000 0.20264 C 1 -0.825984 0.445036 0.645575 11.00000 0.25330 O 4 -0.836238 0.421008 0.621203 11.00000 0.25330 CB 1 -0.842253 0.391256 0.700308 11.00000 0.25330 CG 1 -0.813586 0.357234 0.727848 11.00000 0.34196 OD1 4 -0.842885 0.352480 0.762664 11.00000 0.44328 ND2 3 -0.757436 0.333418 0.712510 11.00000 0.44328 RESI 20 TYR N 3 -0.832067 0.489939 0.641058 11.00000 0.20264 CA 1 -0.845383 0.510445 0.603293 11.00000 0.20264 C 1 -0.795639 0.482246 0.564462 11.00000 0.25330 O 4 -0.746341 0.477157 0.562517 11.00000 0.25330 CB 1 -0.855145 0.563204 0.605897 11.00000 0.25330 CG 1 -0.878648 0.587078 0.572241 11.00000 0.31663 CD1 1 -0.937014 0.604375 0.577228 11.00000 0.31663 CD2 1 -0.840987 0.590706 0.534664 11.00000 0.31663 CE1 1 -0.957114 0.624774 0.544639 11.00000 0.31663 CE2 1 -0.860519 0.610867 0.502138 11.00000 0.31663 CZ 1 -0.918564 0.628639 0.507815 11.00000 0.37995 OH 4 -0.933784 0.646836 0.474191 11.00000 0.37995 RESI 21 ARG N 3 -0.806872 0.463468 0.534821 11.00000 0.20264 CA 1 -0.764165 0.432308 0.497778 11.00000 0.20264 C 1 -0.717928 0.390922 0.507564 11.00000 0.25330 O 4 -0.669270 0.374117 0.480997 11.00000 0.25330 CB 1 -0.734218 0.457415 0.465534 11.00000 0.25330 CG 1 -0.772177 0.496639 0.446557 11.00000 0.34196 CD 1 -0.782041 0.476730 0.411114 11.00000 0.44328 NE 3 -0.812531 0.509046 0.387495 11.00000 0.56993 CZ 1 -0.866690 0.538093 0.396874 11.00000 0.56993 NH1 3 -0.906053 0.543693 0.433948 11.00000 0.56993 NH2 3 -0.884096 0.563108 0.366919 11.00000 0.56993 RESI 22 GLY N 3 -0.732846 0.374457 0.543478 11.00000 0.20264 CA 1 -0.692159 0.332132 0.554143 11.00000 0.20264 C 1 -0.656904 0.342133 0.577416 11.00000 0.25330 O 4 -0.619654 0.309034 0.585917 11.00000 0.25330 RESI 23 TYR N 3 -0.666104 0.387304 0.587014 11.00000 0.20264 CA 1 -0.629115 0.397724 0.608092 11.00000 0.20264 C 1 -0.660214 0.409749 0.654514 11.00000 0.25330 O 4 -0.705304 0.446725 0.668566 11.00000 0.25330 CB 1 -0.612866 0.438745 0.588363 11.00000 0.25330 CG 1 -0.570213 0.423423 0.544670 11.00000 0.31663 CD1 1 -0.511743 0.401764 0.537393 11.00000 0.31663 CD2 1 -0.589877 0.429708 0.509760 11.00000 0.31663 CE1 1 -0.473969 0.386119 0.496367 11.00000 0.31663 CE2 1 -0.552994 0.414722 0.469235 11.00000 0.31663 CZ 1 -0.494225 0.393453 0.462805 11.00000 0.37995 OH 4 -0.458590 0.379261 0.421088 11.00000 0.37995 RESI 24 SER N 3 -0.635098 0.380317 0.678195 11.00000 0.20264 CA 1 -0.662604 0.388189 0.724774 11.00000 0.20264 C 1 -0.662135 0.433389 0.741429 11.00000 0.25330 O 4 -0.628438 0.450842 0.720037 11.00000 0.25330 CB 1 -0.633967 0.344095 0.742966 11.00000 0.25330 OG 4 -0.578214 0.340505 0.740676 11.00000 0.37995 RESI 25 LEU N 3 -0.699985 0.452733 0.779570 11.00000 0.20264 CA 1 -0.706194 0.496156 0.800962 11.00000 0.20264 C 1 -0.648768 0.495738 0.800711 11.00000 0.25330 O 4 -0.638940 0.531929 0.794438 11.00000 0.25330 CB 1 -0.746176 0.506701 0.845690 11.00000 0.25330 CG 1 -0.794509 0.552283 0.865042 11.00000 0.31663 CD1 1 -0.799331 0.563400 0.910398 11.00000 0.31663 CD2 1 -0.795728 0.593628 0.839918 11.00000 0.31663 RESI 26 GLY N 3 -0.614326 0.456502 0.811124 11.00000 0.20264 CA 1 -0.558424 0.452482 0.812316 11.00000 0.20264 C 1 -0.522625 0.464037 0.772293 11.00000 0.25330 O 4 -0.490461 0.483551 0.776245 11.00000 0.25330 RESI 27 ASN N 3 -0.526984 0.453614 0.736442 11.00000 0.20264 CA 1 -0.492972 0.463371 0.696074 11.00000 0.20264 C 1 -0.510677 0.517045 0.695697 11.00000 0.25330 O 4 -0.472197 0.531957 0.683465 11.00000 0.25330 CB 1 -0.503025 0.442971 0.658717 11.00000 0.25330 CG 1 -0.469517 0.389258 0.649778 11.00000 0.34196 OD1 4 -0.418288 0.373372 0.631742 11.00000 0.44328 ND2 3 -0.497998 0.361997 0.663328 11.00000 0.44328 RESI 28 TRP N 3 -0.566205 0.542312 0.709498 11.00000 0.20264 CA 1 -0.591666 0.595042 0.709687 11.00000 0.20264 C 1 -0.576140 0.619787 0.739641 11.00000 0.25330 O 4 -0.562739 0.654156 0.729290 11.00000 0.25330 CB 1 -0.655757 0.610907 0.717183 11.00000 0.25330 CG 1 -0.672437 0.593499 0.684280 11.00000 0.31663 CD1 1 -0.692909 0.558328 0.685660 11.00000 0.31663 CD2 1 -0.666697 0.608119 0.643003 11.00000 0.31663 NE1 3 -0.699477 0.551121 0.647268 11.00000 0.31663 CE2 1 -0.686028 0.581905 0.621548 11.00000 0.31663 CE3 1 -0.650693 0.643260 0.623367 11.00000 0.31663 CZ2 1 -0.688849 0.589281 0.581212 11.00000 0.31663 CZ3 1 -0.653490 0.650635 0.583564 11.00000 0.31663 CH2 1 -0.670496 0.623675 0.562580 11.00000 0.31663 RESI 29 VAL N 3 -0.581845 0.605897 0.777594 11.00000 0.20264 CA 1 -0.566338 0.624458 0.810183 11.00000 0.20264 C 1 -0.503396 0.615311 0.795473 11.00000 0.25330 O 4 -0.487397 0.647833 0.801056 11.00000 0.25330 CB 1 -0.585050 0.606950 0.853280 11.00000 0.25330 CG1 1 -0.564318 0.621958 0.886873 11.00000 0.31663 CG2 1 -0.648892 0.619787 0.870782 11.00000 0.31663 RESI 30 CYS N 3 -0.466689 0.572264 0.776747 11.00000 0.20264 CA 1 -0.405090 0.558909 0.760123 11.00000 0.20264 C 1 -0.391151 0.589372 0.725621 11.00000 0.25330 O 4 -0.355487 0.607672 0.723394 11.00000 0.25330 CB 1 -0.377362 0.504613 0.743907 11.00000 0.25330 SG 5 -0.299945 0.485239 0.724648 11.00000 0.25330 RESI 31 ALA N 3 -0.419212 0.596455 0.698018 11.00000 0.20264 CA 1 -0.408808 0.625035 0.663328 11.00000 0.20264 C 1 -0.423184 0.675624 0.680171 11.00000 0.25330 O 4 -0.391348 0.696501 0.663328 11.00000 0.25330 CB 1 -0.445455 0.628825 0.634942 11.00000 0.25330 RESI 32 ALA N 3 -0.472461 0.694387 0.710784 11.00000 0.20264 CA 1 -0.492196 0.743073 0.730012 11.00000 0.20264 C 1 -0.448746 0.746652 0.749145 11.00000 0.25330 O 4 -0.434575 0.781030 0.744597 11.00000 0.25330 CB 1 -0.550335 0.757386 0.764201 11.00000 0.25330 RESI 33 LYS N 3 -0.431235 0.712913 0.772607 11.00000 0.20264 CA 1 -0.391478 0.713751 0.795253 11.00000 0.20264 C 1 -0.339595 0.717798 0.763950 11.00000 0.25330 O 4 -0.321463 0.749190 0.768372 11.00000 0.25330 CB 1 -0.370837 0.666571 0.813445 11.00000 0.25330 CG 1 -0.318576 0.658705 0.827842 11.00000 0.34196 CD 1 -0.336825 0.696574 0.864697 11.00000 0.44328 CE 1 -0.288051 0.689333 0.882043 11.00000 0.56993 NZ 3 -0.309819 0.728876 0.916639 11.00000 0.56993 RESI 34 PHE N 3 -0.315432 0.686682 0.729165 11.00000 0.20264 CA 1 -0.260463 0.686330 0.699650 11.00000 0.20264 C 1 -0.270220 0.723398 0.669883 11.00000 0.25330 O 4 -0.231969 0.737771 0.652914 11.00000 0.25330 CB 1 -0.220615 0.636200 0.679011 11.00000 0.25330 CG 1 -0.203518 0.603415 0.710722 11.00000 0.31663 CD1 1 -0.215666 0.563531 0.714988 11.00000 0.31663 CD2 1 -0.171624 0.612773 0.733901 11.00000 0.31663 CE1 1 -0.198861 0.532858 0.744032 11.00000 0.31663 CE2 1 -0.154164 0.582184 0.762507 11.00000 0.31663 CZ 1 -0.167397 0.541949 0.766773 11.00000 0.31663 RESI 35 GLU N 3 -0.320972 0.742108 0.663202 11.00000 0.20264 CA 1 -0.328043 0.777134 0.632558 11.00000 0.20264 C 1 -0.340528 0.825171 0.654106 11.00000 0.25330 O 4 -0.317564 0.851036 0.635412 11.00000 0.25330 CB 1 -0.375360 0.779872 0.615369 11.00000 0.25330 CG 1 -0.361344 0.735336 0.584223 11.00000 0.34196 CD 1 -0.317322 0.736005 0.543259 11.00000 0.44328 OE1 4 -0.301443 0.768308 0.536484 11.00000 0.44328 OE2 4 -0.297053 0.700246 0.518197 11.00000 0.44328 RESI 36 SER N 3 -0.374514 0.836162 0.693565 11.00000 0.20264 CA 1 -0.398883 0.883494 0.715897 11.00000 0.20264 C 1 -0.398499 0.887415 0.760656 11.00000 0.25330 O 4 -0.418564 0.927644 0.780103 11.00000 0.25330 CB 1 -0.461360 0.906679 0.717309 11.00000 0.25330 OG 4 -0.495521 0.884312 0.744126 11.00000 0.37995 RESI 37 ASN N 3 -0.378628 0.848289 0.776841 11.00000 0.20264 CA 1 -0.381419 0.845941 0.820565 11.00000 0.20264 C 1 -0.443809 0.869603 0.848638 11.00000 0.25330 O 4 -0.452284 0.892296 0.881729 11.00000 0.25330 CB 1 -0.344214 0.868202 0.830352 11.00000 0.25330 CG 1 -0.323479 0.849437 0.866924 11.00000 0.34196 OD1 4 -0.313630 0.808020 0.874829 11.00000 0.44328 ND2 3 -0.315941 0.881017 0.888661 11.00000 0.44328 RESI 38 PHE N 3 -0.483472 0.867145 0.834680 11.00000 0.20264 CA 1 -0.544839 0.885826 0.859742 11.00000 0.20264 C 1 -0.572890 0.939520 0.864980 11.00000 0.25330 O 4 -0.620325 0.961360 0.893617 11.00000 0.25330 CB 1 -0.551443 0.868148 0.902870 11.00000 0.25330 CG 1 -0.532463 0.815370 0.903403 11.00000 0.31663 CD1 1 -0.538204 0.788374 0.874483 11.00000 0.31663 CD2 1 -0.509464 0.795762 0.935051 11.00000 0.31663 CE1 1 -0.523522 0.739933 0.876020 11.00000 0.31663 CE2 1 -0.495447 0.746761 0.938501 11.00000 0.31663 CZ 1 -0.502622 0.720000 0.908139 11.00000 0.31663 RESI 39 ASN N 3 -0.546087 0.961078 0.838413 11.00000 0.20264 CA 1 -0.570458 1.014890 0.843212 11.00000 0.20264 C 1 -0.600633 1.031850 0.810873 11.00000 0.25330 O 4 -0.569771 1.022683 0.772513 11.00000 0.25330 CB 1 -0.519759 1.030436 0.834555 11.00000 0.25330 CG 1 -0.538724 1.084131 0.841173 11.00000 0.34196 OD1 4 -0.589588 1.110424 0.849579 11.00000 0.44328 ND2 3 -0.496762 1.098405 0.839542 11.00000 0.44328 RESI 40 THR N 3 -0.655790 1.057184 0.824110 11.00000 0.20264 CA 1 -0.685156 1.074856 0.792681 11.00000 0.20264 C 1 -0.663737 1.109192 0.766490 11.00000 0.25330 O 4 -0.674031 1.115488 0.732490 11.00000 0.25330 CB 1 -0.751378 1.100601 0.815672 11.00000 0.25330 OG1 4 -0.758429 1.142614 0.840828 11.00000 0.31663 CG2 1 -0.776054 1.068098 0.842208 11.00000 0.31663 RESI 41 GLN N 3 -0.636996 1.129978 0.781452 11.00000 0.20264 CA 1 -0.622832 1.167788 0.757739 11.00000 0.20264 C 1 -0.563569 1.149151 0.726467 11.00000 0.25330 O 4 -0.543413 1.177706 0.707428 11.00000 0.25330 CB 1 -0.629336 1.206699 0.789607 11.00000 0.25330 CG 1 -0.691876 1.231677 0.816456 11.00000 0.34196 CD 1 -0.700548 1.276335 0.841455 11.00000 0.44328 OE1 4 -0.702520 1.311647 0.823420 11.00000 0.44328 NE2 3 -0.702400 1.273256 0.880851 11.00000 0.44328 RESI 42 ALA N 3 -0.534705 1.103444 0.721167 11.00000 0.20264 CA 1 -0.474892 1.081170 0.692153 11.00000 0.20264 C 1 -0.473675 1.090101 0.647268 11.00000 0.25330 O 4 -0.508552 1.085972 0.632307 11.00000 0.25330 CB 1 -0.449203 1.028575 0.695478 11.00000 0.25330 RESI 43 THR N 3 -0.435077 1.106806 0.626880 11.00000 0.20264 CA 1 -0.421331 1.112583 0.582278 11.00000 0.20264 C 1 -0.356565 1.090248 0.563176 11.00000 0.25330 O 4 -0.326078 1.089129 0.585603 11.00000 0.25330 CB 1 -0.445010 1.165395 0.572178 11.00000 0.25330 OG1 4 -0.421552 1.190499 0.593727 11.00000 0.31663 CG2 1 -0.509302 1.188639 0.585791 11.00000 0.31663 RESI 44 ASN N 3 -0.336545 1.070157 0.524126 11.00000 0.20264 CA 1 -0.274082 1.052262 0.500821 11.00000 0.20264 C 1 -0.265256 1.058765 0.454493 11.00000 0.25330 O 4 -0.291478 1.043826 0.437555 11.00000 0.25330 CB 1 -0.246419 0.999717 0.505620 11.00000 0.25330 CG 1 -0.242914 0.992408 0.550034 11.00000 0.34196 OD1 4 -0.212492 1.006697 0.563552 11.00000 0.44328 ND2 3 -0.272367 0.968761 0.572617 11.00000 0.44328 RESI 45 ARG N 3 -0.228752 1.076789 0.435642 11.00000 0.20264 CA 1 -0.219077 1.085183 0.389848 11.00000 0.20264 C 1 -0.169580 1.041070 0.363626 11.00000 0.25330 O 4 -0.129741 1.021565 0.377772 11.00000 0.25330 CB 1 -0.203102 1.127719 0.384108 11.00000 0.25330 CG 1 -0.197458 1.148977 0.343457 11.00000 0.34196 CD 1 -0.254845 1.180102 0.340885 11.00000 0.44328 NE 3 -0.252529 1.219549 0.316545 11.00000 0.56993 CZ 1 -0.251505 1.257507 0.335240 11.00000 0.56993 NH1 3 -0.251566 1.258334 0.375012 11.00000 0.56993 NH2 3 -0.252499 1.293989 0.313754 11.00000 0.56993 RESI 46 ASN N 3 -0.173062 1.027156 0.327900 11.00000 0.20264 CA 1 -0.128709 0.989447 0.296659 11.00000 0.20264 C 1 -0.095963 1.009117 0.260306 11.00000 0.25330 O 4 -0.115912 1.049950 0.252496 11.00000 0.25330 CB 1 -0.154608 0.959875 0.279094 11.00000 0.25330 CG 1 -0.196724 0.948321 0.315573 11.00000 0.34196 OD1 4 -0.245954 0.956763 0.316044 11.00000 0.44328 ND2 3 -0.175115 0.928441 0.344555 11.00000 0.44328 RESI 47 THR N 3 -0.045959 0.976649 0.237660 11.00000 0.20264 CA 1 -0.007071 0.987934 0.202091 11.00000 0.20264 C 1 -0.035060 1.005301 0.168561 11.00000 0.25330 O 4 -0.023316 1.035685 0.147922 11.00000 0.25330 CB 1 0.052591 0.945213 0.184808 11.00000 0.25330 OG1 4 0.042094 0.908707 0.165675 11.00000 0.31663 CG2 1 0.080540 0.925675 0.218370 11.00000 0.31663 RESI 48 ASP N 3 -0.071705 0.987741 0.163981 11.00000 0.20264 CA 1 -0.098298 1.002175 0.130545 11.00000 0.20264 C 1 -0.145506 1.051481 0.142307 11.00000 0.25330 O 4 -0.170587 1.070301 0.117089 11.00000 0.25330 CB 1 -0.117624 0.964701 0.118626 11.00000 0.25330 CG 1 -0.165780 0.962166 0.155701 11.00000 0.34196 OD1 4 -0.177498 0.984136 0.190266 11.00000 0.44328 OD2 4 -0.192533 0.939053 0.149929 11.00000 0.44328 RESI 49 GLY N 3 -0.157848 1.073186 0.179727 11.00000 0.20264 CA 1 -0.200175 1.119963 0.196100 11.00000 0.20264 C 1 -0.258914 1.120717 0.221914 11.00000 0.25330 O 4 -0.298031 1.160364 0.234649 11.00000 0.25330 RESI 50 SER N 3 -0.266056 1.081105 0.227215 11.00000 0.20264 CA 1 -0.320555 1.078384 0.252182 11.00000 0.20264 C 1 -0.322899 1.081913 0.298259 11.00000 0.25330 O 4 -0.277541 1.076362 0.305003 11.00000 0.25330 CB 1 -0.322982 1.031124 0.240514 11.00000 0.25330 OG 4 -0.273463 0.992886 0.246411 11.00000 0.37995 RESI 51 THR N 3 -0.372930 1.088233 0.327273 11.00000 0.20264 CA 1 -0.374630 1.090075 0.372502 11.00000 0.20264 C 1 -0.407331 1.060491 0.393361 11.00000 0.25330 O 4 -0.446241 1.062210 0.379434 11.00000 0.25330 CB 1 -0.405305 1.142360 0.394082 11.00000 0.25330 OG1 4 -0.371325 1.167307 0.369334 11.00000 0.31663 CG2 1 -0.407685 1.149107 0.439814 11.00000 0.31663 RESI 52 ASP N 3 -0.390796 1.037544 0.423033 11.00000 0.20264 CA 1 -0.417045 1.006828 0.448188 11.00000 0.20264 C 1 -0.455284 1.035109 0.490940 11.00000 0.25330 O 4 -0.437690 1.058972 0.508286 11.00000 0.25330 CB 1 -0.370191 0.963116 0.455152 11.00000 0.25330 CG 1 -0.330867 0.931588 0.414972 11.00000 0.34196 OD1 4 -0.345611 0.930621 0.383669 11.00000 0.44328 OD2 4 -0.282568 0.906575 0.416258 11.00000 0.44328 RESI 53 TYR N 3 -0.505714 1.032281 0.506341 11.00000 0.20264 CA 1 -0.549194 1.065005 0.542726 11.00000 0.20264 C 1 -0.577341 1.039585 0.575534 11.00000 0.25330 O 4 -0.593180 1.010346 0.564933 11.00000 0.25330 CB 1 -0.598166 1.100110 0.528266 11.00000 0.25330 CG 1 -0.584118 1.134730 0.501291 11.00000 0.31663 CD1 1 -0.593722 1.179696 0.518856 11.00000 0.31663 CD2 1 -0.560232 1.124976 0.457536 11.00000 0.31663 CE1 1 -0.579061 1.211260 0.493199 11.00000 0.31663 CE2 1 -0.544716 1.156783 0.432411 11.00000 0.31663 CZ 1 -0.555068 1.201249 0.451545 11.00000 0.37995 OH 4 -0.538763 1.230616 0.425166 11.00000 0.37995 RESI 54 GLY N 3 -0.581512 1.052335 0.614491 11.00000 0.20264 CA 1 -0.620407 1.039725 0.649025 11.00000 0.20264 C 1 -0.589403 0.992360 0.661948 11.00000 0.25330 O 4 -0.537271 0.969328 0.646704 11.00000 0.25330 RESI 55 ILE N 3 -0.625798 0.979812 0.690679 11.00000 0.20264 CA 1 -0.608396 0.935415 0.708965 11.00000 0.20264 C 1 -0.575941 0.893101 0.677097 11.00000 0.25330 O 4 -0.538555 0.858910 0.687197 11.00000 0.25330 CB 1 -0.664089 0.934377 0.743499 11.00000 0.25330 CG1 1 -0.647196 0.900059 0.774740 11.00000 0.31663 CG2 1 -0.704953 0.926170 0.723268 11.00000 0.31663 CD1 1 -0.655360 0.922261 0.818213 11.00000 0.31663 RESI 56 LEU N 3 -0.586059 0.892214 0.641497 11.00000 0.20264 CA 1 -0.557761 0.850711 0.609661 11.00000 0.20264 C 1 -0.519196 0.858971 0.569104 11.00000 0.25330 O 4 -0.496169 0.829743 0.536735 11.00000 0.25330 CB 1 -0.602773 0.835268 0.602729 11.00000 0.25330 CG 1 -0.625233 0.808273 0.638298 11.00000 0.31663 CD1 1 -0.674664 0.799035 0.632715 11.00000 0.31663 CD2 1 -0.575542 0.763061 0.638486 11.00000 0.31663 RESI 57 GLN N 3 -0.510566 0.898243 0.572084 11.00000 0.20264 CA 1 -0.472053 0.910977 0.537425 11.00000 0.20264 C 1 -0.480962 0.903024 0.495959 11.00000 0.25330 O 4 -0.440852 0.877325 0.465942 11.00000 0.25330 CB 1 -0.410011 0.882099 0.535104 11.00000 0.25330 CG 1 -0.397199 0.897913 0.573339 11.00000 0.34196 CD 1 -0.397061 0.946887 0.572680 11.00000 0.44328 OE1 4 -0.352499 0.952864 0.554770 11.00000 0.44328 NE2 3 -0.445092 0.983960 0.593225 11.00000 0.44328 RESI 58 ILE N 3 -0.531855 0.928255 0.493638 11.00000 0.20264 CA 1 -0.546637 0.925269 0.455622 11.00000 0.20264 C 1 -0.527449 0.958288 0.425730 11.00000 0.25330 O 4 -0.535156 0.997510 0.439249 11.00000 0.25330 CB 1 -0.612183 0.938915 0.469047 11.00000 0.25330 CG1 1 -0.624480 0.900204 0.496116 11.00000 0.31663 CG2 1 -0.632156 0.943852 0.429651 11.00000 0.31663 CD1 1 -0.690865 0.916594 0.516441 11.00000 0.31663 RESI 59 ASN N 3 -0.504309 0.940260 0.386366 11.00000 0.20264 CA 1 -0.470402 0.959990 0.354028 11.00000 0.20264 C 1 -0.506828 0.994607 0.330848 11.00000 0.25330 O 4 -0.541555 0.985350 0.318835 11.00000 0.25330 CB 1 -0.419507 0.918421 0.324136 11.00000 0.25330 CG 1 -0.378548 0.934940 0.291641 11.00000 0.34196 OD1 4 -0.383963 0.941166 0.256825 11.00000 0.44328 ND2 3 -0.341604 0.947313 0.302525 11.00000 0.44328 RESI 60 SER N 3 -0.496044 1.033529 0.325642 11.00000 0.20264 CA 1 -0.525040 1.072662 0.304595 11.00000 0.20264 C 1 -0.510509 1.061881 0.257483 11.00000 0.25330 O 4 -0.542958 1.088876 0.238852 11.00000 0.25330 CB 1 -0.515656 1.116770 0.315197 11.00000 0.25330 OG 4 -0.459511 1.112715 0.293711 11.00000 0.37995 RESI 61 ARG N 3 -0.465662 1.024621 0.236845 11.00000 0.20264 CA 1 -0.451223 1.010583 0.190862 11.00000 0.20264 C 1 -0.495919 0.995908 0.182801 11.00000 0.25330 O 4 -0.515038 1.007950 0.152313 11.00000 0.25330 CB 1 -0.391621 0.972155 0.174238 11.00000 0.25330 CG 1 -0.364491 0.961435 0.126781 11.00000 0.34196 CD 1 -0.365240 1.004349 0.105954 11.00000 0.44328 NE 3 -0.311778 1.010429 0.090491 11.00000 0.56993 CZ 1 -0.279872 1.015755 0.112039 11.00000 0.56993 NH1 3 -0.292669 1.015840 0.153411 11.00000 0.56993 NH2 3 -0.231707 1.021379 0.091651 11.00000 0.56993 RESI 62 TRP N 3 -0.518230 0.971119 0.210152 11.00000 0.20264 CA 1 -0.559468 0.954857 0.200930 11.00000 0.20264 C 1 -0.619445 0.974615 0.231105 11.00000 0.25330 O 4 -0.660226 0.975642 0.220252 11.00000 0.25330 CB 1 -0.537903 0.900368 0.203157 11.00000 0.25330 CG 1 -0.475352 0.877522 0.181170 11.00000 0.31663 CD1 1 -0.431157 0.865526 0.197261 11.00000 0.31663 CD2 1 -0.450343 0.865290 0.136411 11.00000 0.31663 NE1 3 -0.379751 0.846371 0.165236 11.00000 0.31663 CE2 1 -0.390494 0.846193 0.127785 11.00000 0.31663 CE3 1 -0.473928 0.869937 0.104041 11.00000 0.31663 CZ2 1 -0.353210 0.830604 0.087197 11.00000 0.31663 CZ3 1 -0.436773 0.854188 0.063579 11.00000 0.31663 CH2 1 -0.377692 0.835038 0.055361 11.00000 0.31663 RESI 63 TRP N 3 -0.623326 0.985489 0.270469 11.00000 0.20264 CA 1 -0.674333 0.986990 0.304564 11.00000 0.20264 C 1 -0.715509 1.035431 0.325704 11.00000 0.25330 O 4 -0.767554 1.042436 0.340666 11.00000 0.25330 CB 1 -0.654302 0.952431 0.336118 11.00000 0.25330 CG 1 -0.616130 0.903638 0.314695 11.00000 0.31663 CD1 1 -0.558142 0.882749 0.304125 11.00000 0.31663 CD2 1 -0.634382 0.871032 0.299169 11.00000 0.31663 NE1 3 -0.538894 0.837261 0.284678 11.00000 0.31663 CE2 1 -0.585041 0.829752 0.280820 11.00000 0.31663 CE3 1 -0.687516 0.873508 0.298792 11.00000 0.31663 CZ2 1 -0.587803 0.790796 0.262816 11.00000 0.31663 CZ3 1 -0.690928 0.834256 0.281761 11.00000 0.31663 CH2 1 -0.640696 0.792988 0.263223 11.00000 0.31663 RESI 64 CYS N 3 -0.697182 1.068860 0.328245 11.00000 0.20264 CA 1 -0.738751 1.117004 0.350076 11.00000 0.20264 C 1 -0.720609 1.153811 0.327022 11.00000 0.25330 O 4 -0.672386 1.143211 0.302086 11.00000 0.25330 CB 1 -0.741886 1.119022 0.396121 11.00000 0.25330 SG 5 -0.673392 1.112275 0.402300 11.00000 0.25330 RESI 65 ASN N 3 -0.759656 1.198012 0.334800 11.00000 0.20264 CA 1 -0.746565 1.236278 0.314099 11.00000 0.20264 C 1 -0.735152 1.266079 0.343834 11.00000 0.25330 O 4 -0.771142 1.281555 0.379434 11.00000 0.25330 CB 1 -0.797265 1.267010 0.298635 11.00000 0.25330 CG 1 -0.783441 1.309196 0.281698 11.00000 0.34196 OD1 4 -0.743823 1.302921 0.249203 11.00000 0.44328 ND2 3 -0.813480 1.350633 0.305097 11.00000 0.44328 RESI 66 ASP N 3 -0.686700 1.271782 0.330346 11.00000 0.20264 CA 1 -0.668629 1.300282 0.352397 11.00000 0.20264 C 1 -0.659262 1.341623 0.329155 11.00000 0.25330 O 4 -0.640859 1.367275 0.344869 11.00000 0.25330 CB 1 -0.614479 1.271714 0.362873 11.00000 0.25330 CG 1 -0.558847 1.249113 0.329406 11.00000 0.34196 OD1 4 -0.550686 1.252527 0.291798 11.00000 0.44328 OD2 4 -0.518128 1.222649 0.342611 11.00000 0.44328 RESI 67 GLY N 3 -0.667791 1.346394 0.293931 11.00000 0.20264 CA 1 -0.664704 1.382318 0.266454 11.00000 0.20264 C 1 -0.605526 1.380413 0.245878 11.00000 0.25330 O 4 -0.598165 1.413333 0.225866 11.00000 0.25330 RESI 68 ARG N 3 -0.562262 1.342439 0.249454 11.00000 0.20264 CA 1 -0.504303 1.338050 0.231105 11.00000 0.20264 C 1 -0.463231 1.290341 0.207204 11.00000 0.25330 O 4 -0.412148 1.280563 0.201777 11.00000 0.25330 CB 1 -0.481596 1.350357 0.263882 11.00000 0.25330 CG 1 -0.482193 1.325427 0.302964 11.00000 0.34196 CD 1 -0.435416 1.330773 0.317298 11.00000 0.44328 NE 3 -0.414546 1.295617 0.343646 11.00000 0.56993 CZ 1 -0.395533 1.301749 0.374761 11.00000 0.56993 NH1 3 -0.374701 1.266331 0.396341 11.00000 0.56993 NH2 3 -0.395220 1.344183 0.383794 11.00000 0.56993 RESI 69 THR N 3 -0.482489 1.261828 0.194877 11.00000 0.20264 CA 1 -0.445453 1.214343 0.172168 11.00000 0.20264 C 1 -0.458074 1.213979 0.130263 11.00000 0.25330 O 4 -0.495925 1.201367 0.127628 11.00000 0.25330 CB 1 -0.454137 1.172577 0.196476 11.00000 0.25330 OG1 4 -0.462978 1.182044 0.241267 11.00000 0.31663 CG2 1 -0.405758 1.123557 0.180386 11.00000 0.31663 RESI 70 PRO N 3 -0.430496 1.231398 0.099869 11.00000 0.20264 CA 1 -0.437022 1.232811 0.058153 11.00000 0.20264 C 1 -0.438887 1.186853 0.043787 11.00000 0.25330 O 4 -0.400957 1.147495 0.043411 11.00000 0.25330 CB 1 -0.385704 1.241188 0.029704 11.00000 0.25330 CG 1 -0.351394 1.244004 0.056835 11.00000 0.37995 CD 1 -0.390824 1.253908 0.102034 11.00000 0.25330 RESI 71 GLY N 3 -0.484226 1.193401 0.031962 11.00000 0.20264 CA 1 -0.495723 1.153905 0.019039 11.00000 0.20264 C 1 -0.503667 1.121087 0.052413 11.00000 0.25330 O 4 -0.479619 1.077708 0.042564 11.00000 0.25330 RESI 72 SER N 3 -0.536245 1.139951 0.090365 11.00000 0.20264 CA 1 -0.555073 1.112389 0.124523 11.00000 0.20264 C 1 -0.603451 1.104357 0.113859 11.00000 0.25330 O 4 -0.629369 1.132831 0.092812 11.00000 0.25330 CB 1 -0.571841 1.139774 0.166302 11.00000 0.25330 OG 4 -0.610686 1.131294 0.202687 11.00000 0.37995 RESI 73 ARG N 3 -0.615905 1.068148 0.126813 11.00000 0.20264 CA 1 -0.662834 1.058655 0.118971 11.00000 0.20264 C 1 -0.718070 1.073391 0.154822 11.00000 0.25330 O 4 -0.764259 1.076979 0.148079 11.00000 0.25330 CB 1 -0.638187 1.006608 0.101155 11.00000 0.25330 CG 1 -0.644550 0.998296 0.058529 11.00000 0.34196 CD 1 -0.690561 0.980358 0.063297 11.00000 0.44328 NE 3 -0.715974 0.988480 0.029860 11.00000 0.56993 CZ 1 -0.765082 0.984113 0.032997 11.00000 0.56993 NH1 3 -0.787687 0.991252 0.002007 11.00000 0.56993 NH2 3 -0.793790 0.972711 0.068472 11.00000 0.56993 RESI 74 ASN N 3 -0.723142 1.087263 0.192681 11.00000 0.20264 CA 1 -0.771616 1.100717 0.231387 11.00000 0.20264 C 1 -0.803645 1.067790 0.238225 11.00000 0.25330 O 4 -0.855894 1.084682 0.246066 11.00000 0.25330 CB 1 -0.810975 1.153219 0.238538 11.00000 0.25330 CG 1 -0.850733 1.169239 0.283298 11.00000 0.34196 OD1 4 -0.843010 1.145520 0.312154 11.00000 0.44328 ND2 3 -0.896917 1.209997 0.292394 11.00000 0.44328 RESI 75 LEU N 3 -0.776473 1.022346 0.239887 11.00000 0.20264 CA 1 -0.803682 0.988045 0.242302 11.00000 0.20264 C 1 -0.850608 0.993633 0.282827 11.00000 0.25330 O 4 -0.892836 0.985290 0.282576 11.00000 0.25330 CB 1 -0.755325 0.938729 0.229097 11.00000 0.25330 CG 1 -0.742948 0.913113 0.187161 11.00000 0.31663 CD1 1 -0.770189 0.944506 0.157990 11.00000 0.31663 CD2 1 -0.678454 0.887164 0.167494 11.00000 0.31663 RESI 76 CYS N 3 -0.848212 1.008751 0.318647 11.00000 0.20264 CA 1 -0.892239 1.017933 0.358764 11.00000 0.20264 C 1 -0.938431 1.067882 0.366794 11.00000 0.25330 O 4 -0.977586 1.076882 0.400575 11.00000 0.25330 CB 1 -0.867565 1.008228 0.394898 11.00000 0.25330 SG 5 -0.818029 0.948049 0.391040 11.00000 0.25330 RESI 77 ASN N 3 -0.934351 1.097618 0.338376 11.00000 0.20264 CA 1 -0.980224 1.144796 0.343395 11.00000 0.20264 C 1 -0.994842 1.175053 0.383512 11.00000 0.25330 O 4 -1.045830 1.194069 0.406534 11.00000 0.25330 CB 1 -1.035784 1.139479 0.341858 11.00000 0.25330 CG 1 -1.070548 1.183748 0.325579 11.00000 0.34196 OD1 4 -1.046428 1.204023 0.298855 11.00000 0.44328 ND2 3 -1.127164 1.198613 0.341670 11.00000 0.44328 RESI 78 ILE N 3 -0.953044 1.181632 0.391322 11.00000 0.20264 CA 1 -0.960163 1.203599 0.432694 11.00000 0.20264 C 1 -0.913280 1.223580 0.424444 11.00000 0.25330 O 4 -0.867031 1.202721 0.396623 11.00000 0.25330 CB 1 -0.949797 1.162267 0.461205 11.00000 0.25330 CG1 1 -0.982061 1.180181 0.507878 11.00000 0.31663 CG2 1 -0.886613 1.130945 0.456500 11.00000 0.31663 CD1 1 -1.046602 1.195905 0.518919 11.00000 0.31663 RESI 79 PRO N 3 -0.927368 1.263073 0.446902 11.00000 0.20264 CA 1 -0.884481 1.282475 0.446432 11.00000 0.20264 C 1 -0.846047 1.249598 0.469235 11.00000 0.25330 O 4 -0.870434 1.236037 0.501824 11.00000 0.25330 CB 1 -0.918578 1.329677 0.473219 11.00000 0.25330 CG 1 -0.978598 1.334248 0.491348 11.00000 0.37995 CD 1 -0.983205 1.289018 0.478833 11.00000 0.25330 RESI 80 CYS N 3 -0.790661 1.240311 0.454524 11.00000 0.20264 CA 1 -0.752039 1.207301 0.475195 11.00000 0.20264 C 1 -0.768886 1.225821 0.520581 11.00000 0.25330 O 4 -0.759967 1.199630 0.549030 11.00000 0.25330 CB 1 -0.690959 1.204131 0.451043 11.00000 0.25330 SG 5 -0.666677 1.177752 0.396341 11.00000 0.25330 RESI 81 SER N 3 -0.794736 1.272967 0.528360 11.00000 0.20264 CA 1 -0.812860 1.295185 0.571959 11.00000 0.20264 C 1 -0.852421 1.276823 0.602384 11.00000 0.25330 O 4 -0.851116 1.274320 0.639709 11.00000 0.25330 CB 1 -0.837904 1.349455 0.575127 11.00000 0.25330 OG 4 -0.887762 1.366636 0.564462 11.00000 0.37995 RESI 82 ALA N 3 -0.887262 1.265068 0.588394 11.00000 0.20264 CA 1 -0.927684 1.246428 0.615557 11.00000 0.20264 C 1 -0.896490 1.199792 0.630613 11.00000 0.25330 O 4 -0.922446 1.186909 0.662199 11.00000 0.25330 CB 1 -0.963458 1.238251 0.590653 11.00000 0.25330 RESI 83 LEU N 3 -0.842752 1.173611 0.608594 11.00000 0.20264 CA 1 -0.808823 1.128609 0.619980 11.00000 0.20264 C 1 -0.783752 1.132722 0.654482 11.00000 0.25330 O 4 -0.754228 1.095963 0.665617 11.00000 0.25330 CB 1 -0.759919 1.101003 0.580302 11.00000 0.25330 CG 1 -0.779529 1.094866 0.543416 11.00000 0.31663 CD1 1 -0.728184 1.066365 0.506059 11.00000 0.31663 CD2 1 -0.819980 1.068904 0.558346 11.00000 0.31663 RESI 84 LEU N 3 -0.792895 1.175198 0.669036 11.00000 0.20264 CA 1 -0.771045 1.183656 0.701877 11.00000 0.20264 C 1 -0.817801 1.198304 0.744691 11.00000 0.25330 O 4 -0.803872 1.204873 0.775649 11.00000 0.25330 CB 1 -0.750887 1.224509 0.689581 11.00000 0.25330 CG 1 -0.702372 1.212902 0.647237 11.00000 0.31663 CD1 1 -0.676917 1.249629 0.641591 11.00000 0.31663 CD2 1 -0.656736 1.164618 0.648899 11.00000 0.31663 RESI 85 SER N 3 -0.869140 1.205391 0.746354 11.00000 0.20264 CA 1 -0.917957 1.222250 0.785906 11.00000 0.20264 C 1 -0.912010 1.189233 0.819091 11.00000 0.25330 O 4 -0.881110 1.146097 0.810591 11.00000 0.25330 CB 1 -0.972056 1.228331 0.774269 11.00000 0.25330 OG 4 -1.017579 1.234314 0.812410 11.00000 0.37995 RESI 86 SER N 3 -0.944758 1.207850 0.858675 11.00000 0.20264 CA 1 -0.942522 1.176559 0.892739 11.00000 0.20264 C 1 -0.974581 1.145075 0.891421 11.00000 0.25330 O 4 -0.964617 1.107618 0.908861 11.00000 0.25330 CB 1 -0.962845 1.205019 0.935239 11.00000 0.25330 OG 4 -1.016078 1.243468 0.941920 11.00000 0.37995 RESI 87 ASP N 3 -1.013947 1.159576 0.873260 11.00000 0.20264 CA 1 -1.045018 1.131694 0.864760 11.00000 0.20264 C 1 -1.006084 1.098508 0.823953 11.00000 0.25330 O 4 -0.997657 1.118005 0.790893 11.00000 0.25330 CB 1 -1.100686 1.165103 0.857577 11.00000 0.25330 CG 1 -1.136439 1.140219 0.848669 11.00000 0.34196 OD1 4 -1.117268 1.099203 0.831010 11.00000 0.44328 OD2 4 -1.189723 1.163369 0.860463 11.00000 0.44328 RESI 88 ILE N 3 -0.988441 1.052580 0.824580 11.00000 0.20264 CA 1 -0.945976 1.020720 0.785906 11.00000 0.20264 C 1 -0.973281 1.008807 0.757300 11.00000 0.25330 O 4 -0.946011 0.979667 0.724523 11.00000 0.25330 CB 1 -0.908102 0.973068 0.800146 11.00000 0.25330 CG1 1 -0.950647 0.951613 0.826149 11.00000 0.31663 CG2 1 -0.871431 0.980585 0.824831 11.00000 0.31663 CD1 1 -0.924885 0.897584 0.824580 11.00000 0.31663 RESI 89 THR N 3 -1.029962 1.030706 0.768906 11.00000 0.20264 CA 1 -1.058739 1.021050 0.740394 11.00000 0.20264 C 1 -1.030893 1.023282 0.694945 11.00000 0.25330 O 4 -1.021778 0.991420 0.668284 11.00000 0.25330 CB 1 -1.124888 1.054251 0.756453 11.00000 0.25330 OG1 4 -1.143971 1.043046 0.799205 11.00000 0.31663 CG2 1 -1.158265 1.047289 0.729259 11.00000 0.31663 RESI 90 ALA N 3 -1.015325 1.058914 0.681865 11.00000 0.20264 CA 1 -0.995364 1.060348 0.635663 11.00000 0.20264 C 1 -0.937208 1.020459 0.616404 11.00000 0.25330 O 4 -0.921907 0.999225 0.580741 11.00000 0.25330 CB 1 -0.997402 1.109277 0.625908 11.00000 0.25330 RESI 91 SER N 3 -0.904161 1.010463 0.640431 11.00000 0.20264 CA 1 -0.845263 0.973537 0.626222 11.00000 0.20264 C 1 -0.847169 0.925158 0.618945 11.00000 0.25330 O 4 -0.814220 0.897369 0.586857 11.00000 0.25330 CB 1 -0.816348 0.974358 0.658027 11.00000 0.25330 OG 4 -0.786109 1.004475 0.648147 11.00000 0.37995 RESI 92 VAL N 3 -0.882027 0.913307 0.649558 11.00000 0.20264 CA 1 -0.890417 0.869134 0.646641 11.00000 0.20264 C 1 -0.911108 0.864635 0.610225 11.00000 0.25330 O 4 -0.887945 0.826451 0.586763 11.00000 0.25330 CB 1 -0.932285 0.865013 0.688577 11.00000 0.25330 CG1 1 -0.952342 0.825022 0.684092 11.00000 0.31663 CG2 1 -0.904859 0.857084 0.722421 11.00000 0.31663 RESI 93 ASN N 3 -0.954622 0.901143 0.605332 11.00000 0.20264 CA 1 -0.977689 0.900914 0.570767 11.00000 0.20264 C 1 -0.932173 0.891402 0.528078 11.00000 0.25330 O 4 -0.929053 0.863196 0.499848 11.00000 0.25330 CB 1 -1.032094 0.944765 0.575001 11.00000 0.25330 CG 1 -1.082149 0.945463 0.612672 11.00000 0.34196 OD1 4 -1.128363 0.980239 0.621611 11.00000 0.44328 ND2 3 -1.073954 0.909351 0.635130 11.00000 0.44328 RESI 94 CYS N 3 -0.896685 0.913182 0.523185 11.00000 0.20264 CA 1 -0.849520 0.904681 0.482911 11.00000 0.20264 C 1 -0.803157 0.855162 0.475226 11.00000 0.25330 O 4 -0.777851 0.830150 0.440190 11.00000 0.25330 CB 1 -0.826753 0.944269 0.484259 11.00000 0.25330 SG 5 -0.776937 0.943766 0.434168 11.00000 0.25330 RESI 95 ALA N 3 -0.789612 0.838873 0.508693 11.00000 0.20264 CA 1 -0.745950 0.791850 0.508160 11.00000 0.20264 C 1 -0.762682 0.754086 0.492885 11.00000 0.25330 O 4 -0.726028 0.719222 0.468514 11.00000 0.25330 CB 1 -0.741761 0.786831 0.552386 11.00000 0.25330 RESI 96 LYS N 3 -0.817924 0.761390 0.507721 11.00000 0.20264 CA 1 -0.840772 0.729353 0.494171 11.00000 0.20264 C 1 -0.827668 0.725476 0.447028 11.00000 0.25330 O 4 -0.809582 0.686083 0.426985 11.00000 0.25330 CB 1 -0.903847 0.742968 0.516096 11.00000 0.25330 CG 1 -0.918523 0.732359 0.562392 11.00000 0.34196 CD 1 -0.983434 0.756527 0.582937 11.00000 0.44328 CE 1 -0.997757 0.736436 0.625845 11.00000 0.56993 NZ 3 -1.058573 0.764947 0.649903 11.00000 0.56993 RESI 97 LYS N 3 -0.835825 0.764087 0.427644 11.00000 0.20264 CA 1 -0.817009 0.762131 0.381536 11.00000 0.20264 C 1 -0.752488 0.738431 0.361085 11.00000 0.25330 O 4 -0.730625 0.711316 0.327963 11.00000 0.25330 CB 1 -0.836225 0.813103 0.369397 11.00000 0.25330 CG 1 -0.875383 0.822759 0.342171 11.00000 0.34196 CD 1 -0.936103 0.856361 0.367641 11.00000 0.44328 CE 1 -0.936256 0.902572 0.382885 11.00000 0.56993 NZ 3 -0.994134 0.937457 0.406597 11.00000 0.56993 RESI 98 ILE N 3 -0.718626 0.747611 0.379058 11.00000 0.20264 CA 1 -0.655240 0.723697 0.359674 11.00000 0.20264 C 1 -0.635352 0.670701 0.360144 11.00000 0.25330 O 4 -0.602247 0.643590 0.328151 11.00000 0.25330 CB 1 -0.621529 0.742443 0.381693 11.00000 0.25330 CG1 1 -0.639951 0.795453 0.381599 11.00000 0.31663 CG2 1 -0.556083 0.713148 0.362183 11.00000 0.31663 CD1 1 -0.625832 0.822133 0.412149 11.00000 0.31663 RESI 99 VAL N 3 -0.654911 0.656239 0.397187 11.00000 0.20264 CA 1 -0.634106 0.605242 0.400669 11.00000 0.20264 C 1 -0.652602 0.581043 0.371687 11.00000 0.25330 O 4 -0.626320 0.537477 0.360113 11.00000 0.25330 CB 1 -0.651976 0.595692 0.446746 11.00000 0.25330 CG1 1 -0.713373 0.601920 0.464122 11.00000 0.31663 CG2 1 -0.612020 0.546952 0.453050 11.00000 0.31663 RESI 100 SER N 3 -0.696223 0.607958 0.360081 11.00000 0.20264 CA 1 -0.719394 0.587025 0.334142 11.00000 0.20264 C 1 -0.688984 0.584083 0.287187 11.00000 0.25330 O 4 -0.700694 0.563392 0.262314 11.00000 0.25330 CB 1 -0.783138 0.615948 0.342015 11.00000 0.25330 OG 4 -0.813424 0.612190 0.383763 11.00000 0.37995 RESI 101 ASP N 3 -0.651643 0.603590 0.276334 11.00000 0.20264 CA 1 -0.624287 0.610973 0.233582 11.00000 0.20264 C 1 -0.577897 0.566545 0.206012 11.00000 0.25330 O 4 -0.553222 0.571898 0.169031 11.00000 0.25330 CB 1 -0.599955 0.648460 0.236594 11.00000 0.25330 CG 1 -0.594050 0.675445 0.198766 11.00000 0.34196 OD1 4 -0.548416 0.680197 0.181421 11.00000 0.44328 OD2 4 -0.636564 0.692078 0.186283 11.00000 0.44328 RESI 102 GLY N 3 -0.564537 0.526500 0.222416 11.00000 0.20264 CA 1 -0.522115 0.482151 0.195724 11.00000 0.20264 C 1 -0.469429 0.458797 0.209117 11.00000 0.25330 O 4 -0.444710 0.414747 0.201150 11.00000 0.25330 RESI 103 ASN N 3 -0.449355 0.483678 0.227560 11.00000 0.20264 CA 1 -0.400346 0.459128 0.242835 11.00000 0.20264 C 1 -0.417082 0.456923 0.290135 11.00000 0.25330 O 4 -0.377983 0.441579 0.306101 11.00000 0.25330 CB 1 -0.352528 0.477019 0.225678 11.00000 0.25330 CG 1 -0.338674 0.475349 0.177971 11.00000 0.34196 OD1 4 -0.302611 0.439397 0.155230 11.00000 0.44328 ND2 3 -0.369481 0.513678 0.164044 11.00000 0.44328 RESI 104 GLY N 3 -0.471471 0.468823 0.311809 11.00000 0.20264 CA 1 -0.489197 0.465881 0.358011 11.00000 0.20264 C 1 -0.468873 0.497183 0.379497 11.00000 0.25330 O 4 -0.466630 0.532794 0.364065 11.00000 0.25330 RESI 105 MET N 3 -0.453444 0.480412 0.412212 11.00000 0.20264 CA 1 -0.433463 0.504644 0.437618 11.00000 0.20264 C 1 -0.375284 0.504986 0.416791 11.00000 0.25330 O 4 -0.359267 0.531514 0.434137 11.00000 0.25330 CB 1 -0.440991 0.488191 0.481280 11.00000 0.25330 CG 1 -0.503172 0.507388 0.505714 11.00000 0.34196 SD 5 -0.514519 0.509372 0.562423 11.00000 0.34196 CE 1 -0.490166 0.557030 0.567630 11.00000 0.50660 RESI 106 ASN N 3 -0.344631 0.478390 0.380062 11.00000 0.20264 CA 1 -0.288245 0.477244 0.355565 11.00000 0.20264 C 1 -0.292317 0.526106 0.341732 11.00000 0.25330 O 4 -0.247774 0.533516 0.331162 11.00000 0.25330 CB 1 -0.257707 0.439647 0.317549 11.00000 0.25330 CG 1 -0.244036 0.389899 0.329939 11.00000 0.34196 OD1 4 -0.209053 0.371838 0.348225 11.00000 0.44328 ND2 3 -0.272921 0.366589 0.319902 11.00000 0.44328 RESI 107 ALA N 3 -0.341967 0.556996 0.341701 11.00000 0.20264 CA 1 -0.351264 0.606074 0.334204 11.00000 0.20264 C 1 -0.336310 0.629565 0.366135 11.00000 0.25330 O 4 -0.325815 0.664850 0.358544 11.00000 0.25330 CB 1 -0.414427 0.633982 0.338533 11.00000 0.25330 RESI 108 TRP N 3 -0.334753 0.610792 0.401830 11.00000 0.20264 CA 1 -0.322781 0.633182 0.434482 11.00000 0.20264 C 1 -0.262048 0.603749 0.433290 11.00000 0.25330 O 4 -0.255548 0.566400 0.447749 11.00000 0.25330 CB 1 -0.364872 0.635241 0.478112 11.00000 0.25330 CG 1 -0.420890 0.675145 0.486016 11.00000 0.31663 CD1 1 -0.430409 0.721901 0.497308 11.00000 0.31663 CD2 1 -0.473245 0.675242 0.484040 11.00000 0.31663 NE1 3 -0.486608 0.750052 0.502985 11.00000 0.31663 CE2 1 -0.513246 0.723198 0.493481 11.00000 0.31663 CE3 1 -0.490319 0.641369 0.473124 11.00000 0.31663 CZ2 1 -0.569257 0.735851 0.495614 11.00000 0.31663 CZ3 1 -0.546426 0.654963 0.473030 11.00000 0.31663 CH2 1 -0.586674 0.702021 0.484761 11.00000 0.31663 RESI 109 VAL N 3 -0.222440 0.619716 0.416446 11.00000 0.20264 CA 1 -0.161980 0.592941 0.410016 11.00000 0.20264 C 1 -0.148922 0.576395 0.449945 11.00000 0.25330 O 4 -0.108977 0.537961 0.448032 11.00000 0.25330 CB 1 -0.128916 0.625619 0.393863 11.00000 0.25330 CG1 1 -0.154974 0.670462 0.424946 11.00000 0.31663 CG2 1 -0.066263 0.599081 0.390099 11.00000 0.31663 RESI 110 ALA N 3 -0.177633 0.606192 0.484291 11.00000 0.20264 CA 1 -0.167274 0.592205 0.523937 11.00000 0.20264 C 1 -0.191333 0.555293 0.539620 11.00000 0.25330 O 4 -0.168118 0.527931 0.561671 11.00000 0.25330 CB 1 -0.193451 0.634923 0.557593 11.00000 0.25330 RESI 111 TRP N 3 -0.235277 0.554280 0.529270 11.00000 0.20264 CA 1 -0.254570 0.514775 0.540593 11.00000 0.20264 C 1 -0.208993 0.468077 0.516911 11.00000 0.25330 O 4 -0.193750 0.430467 0.534257 11.00000 0.25330 CB 1 -0.313390 0.525640 0.534539 11.00000 0.25330 CG 1 -0.331886 0.485070 0.544388 11.00000 0.31663 CD1 1 -0.357219 0.475345 0.584191 11.00000 0.31663 CD2 1 -0.320811 0.446235 0.516127 11.00000 0.31663 NE1 3 -0.362244 0.433352 0.580773 11.00000 0.31663 CE2 1 -0.341940 0.415150 0.539777 11.00000 0.31663 CE3 1 -0.294254 0.434688 0.472340 11.00000 0.31663 CZ2 1 -0.338365 0.373528 0.521491 11.00000 0.31663 CZ3 1 -0.293607 0.394815 0.454023 11.00000 0.31663 CH2 1 -0.313204 0.363555 0.478488 11.00000 0.31663 RESI 112 ARG N 3 -0.186999 0.469259 0.475853 11.00000 0.20264 CA 1 -0.144609 0.427148 0.447749 11.00000 0.20264 C 1 -0.090646 0.408505 0.462052 11.00000 0.25330 O 4 -0.068429 0.366618 0.465471 11.00000 0.25330 CB 1 -0.120003 0.431083 0.401359 11.00000 0.25330 CG 1 -0.152698 0.456003 0.373945 11.00000 0.34196 CD 1 -0.117470 0.442543 0.328088 11.00000 0.44328 NE 3 -0.096305 0.477670 0.309708 11.00000 0.56993 CZ 1 -0.043672 0.476052 0.304752 11.00000 0.56993 NH1 3 -0.004608 0.442131 0.316953 11.00000 0.56993 NH2 3 -0.029957 0.510417 0.285619 11.00000 0.56993 RESI 113 ASN N 3 -0.073090 0.440112 0.471431 11.00000 0.20264 CA 1 -0.020760 0.425772 0.483193 11.00000 0.20264 C 1 -0.026851 0.416364 0.527921 11.00000 0.25330 O 4 0.017954 0.389104 0.535198 11.00000 0.25330 CB 1 0.006372 0.462215 0.471242 11.00000 0.25330 CG 1 0.030827 0.459959 0.424162 11.00000 0.34196 OD1 4 0.049509 0.422275 0.400763 11.00000 0.44328 ND2 3 0.033390 0.499795 0.409953 11.00000 0.44328 RESI 114 ARG N 3 -0.077505 0.437855 0.556840 11.00000 0.20264 CA 1 -0.079938 0.435029 0.601756 11.00000 0.20264 C 1 -0.124329 0.418684 0.628229 11.00000 0.25330 O 4 -0.122733 0.408358 0.663892 11.00000 0.25330 CB 1 -0.094223 0.485886 0.620137 11.00000 0.25330 CG 1 -0.050730 0.504809 0.594354 11.00000 0.34196 CD 1 -0.055246 0.547606 0.616059 11.00000 0.44328 NE 3 -0.031083 0.538605 0.650844 11.00000 0.56993 CZ 1 -0.033118 0.577521 0.671263 11.00000 0.56993 NH1 3 -0.017383 0.575683 0.704480 11.00000 0.56993 NH2 3 -0.052984 0.617670 0.654577 11.00000 0.56993 RESI 115 CYS N 3 -0.161375 0.416503 0.610696 11.00000 0.20264 CA 1 -0.207806 0.401256 0.632056 11.00000 0.20264 C 1 -0.203608 0.355291 0.613268 11.00000 0.25330 O 4 -0.212181 0.324799 0.636071 11.00000 0.25330 CB 1 -0.264659 0.440149 0.632903 11.00000 0.25330 SG 5 -0.276902 0.495344 0.661038 11.00000 0.25330 RESI 116 LYS N 3 -0.193903 0.352457 0.572335 11.00000 0.20264 CA 1 -0.191778 0.313333 0.547838 11.00000 0.20264 C 1 -0.151893 0.266635 0.558032 11.00000 0.25330 O 4 -0.101908 0.261520 0.552606 11.00000 0.25330 CB 1 -0.166511 0.315371 0.500601 11.00000 0.25330 CG 1 -0.176123 0.281075 0.473281 11.00000 0.34196 CD 1 -0.149025 0.288900 0.426326 11.00000 0.44328 CE 1 -0.166495 0.262032 0.398411 11.00000 0.56993 NZ 3 -0.148229 0.276792 0.354404 11.00000 0.56993 RESI 117 GLY N 3 -0.174876 0.235557 0.569983 11.00000 0.20264 CA 1 -0.139475 0.188239 0.578357 11.00000 0.20264 C 1 -0.130101 0.188168 0.620419 11.00000 0.25330 O 4 -0.097538 0.150548 0.629766 11.00000 0.25330 RESI 118 THR N 3 -0.155168 0.227534 0.646265 11.00000 0.20264 CA 1 -0.147089 0.228212 0.688703 11.00000 0.20264 C 1 -0.200168 0.224146 0.719316 11.00000 0.25330 O 4 -0.239984 0.223791 0.707805 11.00000 0.25330 CB 1 -0.137925 0.273362 0.699775 11.00000 0.25330 OG1 4 -0.193318 0.313595 0.706142 11.00000 0.31663 CG2 1 -0.090891 0.281268 0.664927 11.00000 0.31663 RESI 119 ASP N 3 -0.201399 0.220701 0.758586 11.00000 0.20264 CA 1 -0.253605 0.218167 0.789388 11.00000 0.20264 C 1 -0.297823 0.268571 0.803690 11.00000 0.25330 O 4 -0.301912 0.288924 0.837409 11.00000 0.25330 CB 1 -0.236233 0.191652 0.825145 11.00000 0.25330 CG 1 -0.288578 0.192974 0.860306 11.00000 0.34196 OD1 4 -0.332724 0.200796 0.851304 11.00000 0.44328 OD2 4 -0.283222 0.186977 0.895812 11.00000 0.44328 RESI 120 VAL N 3 -0.332439 0.286540 0.781954 11.00000 0.20264 CA 1 -0.372058 0.336490 0.789168 11.00000 0.20264 C 1 -0.420129 0.345686 0.829944 11.00000 0.25330 O 4 -0.446540 0.385225 0.850300 11.00000 0.25330 CB 1 -0.391767 0.352045 0.750807 11.00000 0.25330 CG1 1 -0.343453 0.356557 0.714109 11.00000 0.31663 CG2 1 -0.415012 0.320003 0.736128 11.00000 0.31663 RESI 121 GLN N 3 -0.429564 0.307837 0.842961 11.00000 0.20264 CA 1 -0.476288 0.313356 0.882137 11.00000 0.20264 C 1 -0.466547 0.333804 0.918772 11.00000 0.25330 O 4 -0.507726 0.353068 0.951111 11.00000 0.25330 CB 1 -0.483598 0.266538 0.889759 11.00000 0.25330 CG 1 -0.540202 0.269342 0.886465 11.00000 0.34196 CD 1 -0.556830 0.231370 0.908641 11.00000 0.44328 OE1 4 -0.595846 0.240926 0.942109 11.00000 0.44328 NE2 3 -0.525563 0.187871 0.888849 11.00000 0.44328 RESI 122 ALA N 3 -0.414149 0.328799 0.915573 11.00000 0.20264 CA 1 -0.401838 0.348883 0.949103 11.00000 0.20264 C 1 -0.433404 0.402413 0.957980 11.00000 0.25330 O 4 -0.444726 0.421754 0.993643 11.00000 0.25330 CB 1 -0.337710 0.335480 0.938658 11.00000 0.25330 RESI 123 TRP N 3 -0.446495 0.426298 0.927147 11.00000 0.20264 CA 1 -0.476901 0.477855 0.931852 11.00000 0.20264 C 1 -0.538959 0.495764 0.958544 11.00000 0.25330 O 4 -0.565566 0.538513 0.973318 11.00000 0.25330 CB 1 -0.470266 0.494791 0.887312 11.00000 0.25330 CG 1 -0.408573 0.485027 0.864791 11.00000 0.31663 CD1 1 -0.369857 0.449281 0.835182 11.00000 0.31663 CD2 1 -0.379887 0.513771 0.872351 11.00000 0.31663 NE1 3 -0.317336 0.453777 0.822949 11.00000 0.31663 CE2 1 -0.322288 0.491938 0.846505 11.00000 0.31663 CE3 1 -0.396975 0.554859 0.898228 11.00000 0.31663 CZ2 1 -0.283607 0.511884 0.845909 11.00000 0.31663 CZ3 1 -0.358708 0.574368 0.899137 11.00000 0.31663 CH2 1 -0.302029 0.552294 0.873323 11.00000 0.31663 RESI 124 ILE N 3 -0.564164 0.464748 0.964974 11.00000 0.20264 CA 1 -0.624977 0.483393 0.993580 11.00000 0.20264 C 1 -0.630319 0.460461 1.033478 11.00000 0.25330 O 4 -0.678713 0.469296 1.059417 11.00000 0.25330 CB 1 -0.664443 0.478877 0.969052 11.00000 0.25330 CG1 1 -0.644594 0.427132 0.950577 11.00000 0.31663 CG2 1 -0.668827 0.511639 0.933608 11.00000 0.31663 CD1 1 -0.694716 0.419993 0.939223 11.00000 0.31663 RESI 125 ARG N 3 -0.582198 0.429990 1.037869 11.00000 0.20264 CA 1 -0.582461 0.407498 1.076825 11.00000 0.20264 C 1 -0.607481 0.445283 1.114120 11.00000 0.25330 O 4 -0.599885 0.482873 1.112740 11.00000 0.25330 CB 1 -0.524845 0.370833 1.075853 11.00000 0.25330 CG 1 -0.513328 0.368518 1.117915 11.00000 0.34196 CD 1 -0.456335 0.331057 1.114841 11.00000 0.44328 NE 3 -0.451733 0.319251 1.156181 11.00000 0.56993 CZ 1 -0.434426 0.274862 1.166062 11.00000 0.56993 NH1 3 -0.417262 0.237898 1.137895 11.00000 0.56993 NH2 3 -0.437959 0.267464 1.205959 11.00000 0.56993 RESI 126 GLY N 3 -0.639553 0.433813 1.148246 11.00000 0.20264 CA 1 -0.665679 0.464292 1.188175 11.00000 0.20264 C 1 -0.719886 0.505458 1.189523 11.00000 0.25330 O 4 -0.753050 0.528372 1.224340 11.00000 0.25330 RESI 127 CYS N 3 -0.730963 0.514820 1.153453 11.00000 0.20264 CA 1 -0.783341 0.557666 1.154770 11.00000 0.20264 C 1 -0.837321 0.548657 1.169826 11.00000 0.25330 O 4 -0.839738 0.511163 1.158565 11.00000 0.25330 CB 1 -0.778206 0.573775 1.110889 11.00000 0.25330 SG 5 -0.711949 0.582703 1.088650 11.00000 0.25330 RESI 128 ARG N 3 -0.882603 0.586291 1.191186 11.00000 0.20264 CA 1 -0.939664 0.583979 1.205959 11.00000 0.20264 C 1 -0.965198 0.595459 1.170547 11.00000 0.25330 O 4 -0.990459 0.635768 1.163301 11.00000 0.25330 CB 1 -0.976641 0.614865 1.247425 11.00000 0.25330 CG 1 -1.034376 0.611893 1.266339 11.00000 0.34196 CD 1 -1.067003 0.643593 1.306769 11.00000 0.44328 NE 3 -1.071453 0.616479 1.342778 11.00000 0.56993 CZ 1 -1.091981 0.582625 1.346761 11.00000 0.56993 NH1 3 -1.108335 0.568729 1.317183 11.00000 0.56993 NH2 3 -1.099071 0.563529 1.382675 11.00000 0.56993 RESI 129 LEU N 3 -0.955209 0.558817 1.146803 11.00000 0.20264 CA 1 -0.968487 0.545707 1.112144 11.00000 0.20264 C 1 -0.953647 0.491165 1.112865 11.00000 0.25330 OT1 4 -0.944704 0.475914 1.146489 11.00000 0.25330 CB 1 -0.941004 0.557049 1.069643 11.00000 0.25330 CG 1 -0.888528 0.568085 1.057818 11.00000 0.31663 CD1 1 -0.842027 0.537776 1.018391 11.00000 0.31663 CD2 1 -0.905462 0.619573 1.048878 11.00000 0.31663 OT2 4 -0.950820 0.468414 1.081781 11.00000 0.31663 AFIX 0 HKLF 4 ** Warning: no match for 2 atoms in DFIX ** Following atoms could not be matched for particular residues for DFIX: O_129 O_129 Covalent radii and connectivity table for P1 lysozyme after mol rep C 0.770 H 0.320 N 0.700 O 0.660 S 1.030 N_1 - CA_1 CA_1 - N_1 C_1 CB_1 C_1 - O_1 N_2 CA_1 O_1 - C_1 CB_1 - CG_1 CA_1 CG_1 - CD_1 CB_1 CD_1 - CG_1 CE_1 CE_1 - NZ_1 CD_1 NZ_1 - CE_1 N_2 - C_1 CA_2 CA_2 - N_2 CB_2 C_2 C_2 - O_2 N_3 NE_73$5 CA_2 O_2 - NE_73$5 C_2 CD_73$5 CB_2 - CA_2 CG2_2 CG1_2 CG1_2 - CB_2 CG2_2 - CB_2 N_3 - C_2 CA_3 NE_73$5 CA_3 - N_3 CB_3 C_3 CZ_73$5 NE_73$5 NH1_73$5 C_3 - O_3 N_4 CA_3 O_3 - C_3 CB_3 - CG_3 CA_3 CG_3 - CD1_3 CD2_3 CB_3 NH1_73$5 CD1_3 - CE1_3 CG_3 CD2_3 - CE2_3 CG_3 CE1_3 - CD1_3 CZ_3 CE2_3 - CD2_3 CZ_3 CZ_3 - CE2_3 CE1_3 N_4 - C_3 CA_4 CA_4 - N_4 C_4 C_4 - O_4 N_5 CA_4 O_4 - C_4 N_5 - C_4 CA_5 CA_5 - N_5 C_5 CB_5 C_5 - O_5 N_6 CA_5 O_5 - C_5 CB_5 - CA_5 CG_5 CG_5 - CB_5 CD_5 CD_5 - NE_5 CG_5 NE_5 - CZ_5 CD_5 CZ_5 - NH2_5 NH1_5 NE_5 NH1_5 - CZ_5 NH2_5 - CZ_5 O_101$5 N_6 - C_5 CA_6 CA_6 - N_6 C_6 CB_6 C_6 - O_6 N_7 CA_6 O_6 - C_6 CB_6 - CA_6 SG_6 SG_6 - CB_6 SG_127 N_7 - C_6 CA_7 CA_7 - N_7 CB_7 C_7 C_7 - O_7 N_8 CA_7 O_7 - C_7 CB_7 - CA_7 CG_7 CG_7 - CD_7 CB_7 CD_7 - OE1_7 OE2_7 CG_7 OE1_7 - CD_7 NH2_73$5 OE2_7 - CD_7 N_8 - C_7 CA_8 CA_8 - N_8 C_8 CB_8 C_8 - O_8 N_9 CA_8 O_8 - C_8 CB_8 - CG_8 CA_8 CG_8 - CD2_8 CD1_8 CB_8 CD1_8 - CG_8 CD2_8 - CG_8 N_9 - C_8 CA_9 CA_9 - N_9 C_9 CB_9 C_9 - O_9 N_10 CA_9 O_9 - C_9 CB_9 - CA_9 N_10 - C_9 CA_10 CA_10 - N_10 CB_10 C_10 C_10 - O_10 N_11 CA_10 O_10 - C_10 CB_10 - CA_10 N_11 - C_10 CA_11 CA_11 - N_11 CB_11 C_11 C_11 - O_11 N_12 CA_11 O_11 - C_11 CB_11 - CA_11 N_12 - C_11 CA_12 CA_12 - N_12 CB_12 C_12 C_12 - O_12 N_13 CA_12 O_12 - C_12 CB_12 - CA_12 CG_12 CG_12 - CB_12 SD_12 SD_12 - CE_12 CG_12 CE_12 - SD_12 N_13 - C_12 CA_13 CA_13 - N_13 C_13 CB_13 C_13 - O_13 N_14 CA_13 O_13 - C_13 CB_13 - CA_13 CG_13 CG_13 - CD_13 CB_13 CD_13 - CG_13 CE_13 CE_13 - NZ_13 CD_13 NZ_13 - CE_13 N_14 - C_13 CA_14 CA_14 - N_14 C_14 CB_14 C_14 - O_14 N_15 CA_14 O_14 - C_14 CB_14 - CG_14 CA_14 CG_14 - CD_14 CB_14 CD_14 - NE_14 CG_14 NE_14 - CZ_14 CD_14 CZ_14 - NH2_14 NH1_14 NE_14 NH1_14 - CZ_14 NH2_14 - CZ_14 N_15 - C_14 CA_15 CA_15 - N_15 C_15 CB_15 C_15 - O_15 N_16 CA_15 O_15 - C_15 CB_15 - CG_15 CA_15 CG_15 - CD2_15 ND1_15 CB_15 ND1_15 - CE1_15 CG_15 CD2_15 - CG_15 NE2_15 CE1_15 - ND1_15 NE2_15 NE2_15 - CE1_15 CD2_15 N_16 - C_15 CA_16 CA_16 - N_16 C_16 C_16 - O_16 N_17 CA_16 O_16 - C_16 N_17 - C_16 CA_17 CA_17 - N_17 C_17 CB_17 C_17 - O_17 N_18 CA_17 O_17 - C_17 CB_17 - CG_17 CA_17 CG_17 - CB_17 CD2_17 CD1_17 CD1_17 - CG_17 CD2_17 - CG_17 N_18 - C_17 CA_18 CA_18 - N_18 CB_18 C_18 C_18 - O_18 N_19 CA_18 O_18 - C_18 CB_18 - CA_18 CG_18 CG_18 - OD1_18 OD2_18 CB_18 OD1_18 - CG_18 OD2_18 - CG_18 N_19 - C_18 CA_19 CA_19 - N_19 C_19 CB_19 C_19 - O_19 N_20 CA_19 O_19 - C_19 CB_19 - CG_19 CA_19 CG_19 - OD1_19 ND2_19 CB_19 OD1_19 - CG_19 ND2_19 - CG_19 N_20 - C_19 CA_20 CA_20 - N_20 C_20 CB_20 C_20 - O_20 N_21 CA_20 O_20 - C_20 CB_20 - CG_20 CA_20 CG_20 - CD2_20 CD1_20 CB_20 CD1_20 - CG_20 CE1_20 CD2_20 - CE2_20 CG_20 CE1_20 - CZ_20 CD1_20 CE2_20 - CZ_20 CD2_20 CZ_20 - OH_20 CE2_20 CE1_20 OH_20 - CZ_20 N_21 - C_20 CA_21 CA_21 - N_21 C_21 CB_21 C_21 - O_21 N_22 CA_21 O_21 - C_21 CB_21 - CG_21 CA_21 CG_21 - CD_21 CB_21 CD_21 - NE_21 CG_21 NE_21 - CZ_21 CD_21 CZ_21 - NE_21 NH1_21 NH2_21 NH1_21 - CZ_21 NH2_21 - CZ_21 N_22 - C_21 CA_22 CA_22 - N_22 C_22 C_22 - O_22 N_23 CA_22 O_22 - C_22 N_23 - C_22 CA_23 CA_23 - N_23 C_23 CB_23 C_23 - O_23 N_24 CA_23 O_23 - C_23 CB_23 - CG_23 CA_23 CG_23 - CD1_23 CD2_23 CB_23 CD1_23 - CG_23 CE1_23 CD2_23 - CE2_23 CG_23 CE1_23 - CZ_23 CD1_23 CE2_23 - CD2_23 CZ_23 CZ_23 - CE1_23 CE2_23 OH_23 OH_23 - CZ_23 NH2_68$4 N_24 - C_23 CA_24 CA_24 - N_24 CB_24 C_24 C_24 - O_24 N_25 CA_24 O_24 - C_24 CB_24 - OG_24 CA_24 OG_24 - CB_24 N_25 - C_24 CA_25 CA_25 - N_25 CB_25 C_25 C_25 - O_25 N_26 CA_25 O_25 - C_25 CB_25 - CG_25 CA_25 CG_25 - CB_25 CD2_25 CD1_25 CD1_25 - CG_25 CD2_25 - CG_25 N_26 - C_25 CA_26 CA_26 - N_26 C_26 C_26 - O_26 N_27 CA_26 O_26 - C_26 N_27 - C_26 CA_27 CA_27 - N_27 C_27 CB_27 C_27 - O_27 N_28 CA_27 O_27 - C_27 CB_27 - CG_27 CA_27 CG_27 - OD1_27 ND2_27 CB_27 OD1_27 - CG_27 ND2_27 - CG_27 N_28 - C_27 CA_28 CA_28 - N_28 C_28 CB_28 C_28 - O_28 N_29 CA_28 O_28 - C_28 CB_28 - CG_28 CA_28 CG_28 - CD1_28 CD2_28 CB_28 CD1_28 - CG_28 NE1_28 CD2_28 - CE3_28 CE2_28 CG_28 NE1_28 - CE2_28 CD1_28 CE2_28 - NE1_28 CZ2_28 CD2_28 CE3_28 - CZ3_28 CD2_28 CZ2_28 - CE2_28 CH2_28 CZ3_28 - CH2_28 CE3_28 CH2_28 - CZ3_28 CZ2_28 N_29 - C_28 CA_29 CA_29 - N_29 C_29 CB_29 C_29 - O_29 N_30 CA_29 O_29 - C_29 CB_29 - CG2_29 CG1_29 CA_29 CG1_29 - CB_29 CG2_29 - CB_29 N_30 - C_29 CA_30 CA_30 - N_30 C_30 CB_30 C_30 - O_30 N_31 CA_30 O_30 - C_30 CB_30 - CA_30 SG_30 SG_30 - CB_30 SG_115 N_31 - C_30 CA_31 CA_31 - N_31 C_31 CB_31 C_31 - O_31 N_32 CA_31 O_31 - C_31 CB_31 - CA_31 N_32 - C_31 CA_32 CA_32 - N_32 C_32 CB_32 C_32 - O_32 N_33 CA_32 O_32 - C_32 CB_32 - CA_32 N_33 - C_32 CA_33 CA_33 - N_33 C_33 CB_33 C_33 - O_33 N_34 CA_33 O_33 - C_33 CB_33 - CA_33 CG_33 CG_33 - CB_33 CD_33 CD_33 - CE_33 CG_33 CE_33 - NZ_33 CD_33 NZ_33 - CE_33 N_34 - C_33 CA_34 CA_34 - N_34 C_34 CB_34 C_34 - O_34 N_35 CA_34 O_34 - C_34 CB_34 - CG_34 CA_34 CG_34 - CD1_34 CD2_34 CB_34 CD1_34 - CG_34 CE1_34 CD2_34 - CE2_34 CG_34 CE1_34 - CZ_34 CD1_34 CE2_34 - CD2_34 CZ_34 CZ_34 - CE1_34 CE2_34 N_35 - C_34 CA_35 CA_35 - N_35 CB_35 C_35 C_35 - O_35 N_36 CA_35 O_35 - C_35 CB_35 - CA_35 CG_35 CG_35 - CD_35 CB_35 CD_35 - OE1_35 OE2_35 CG_35 OE1_35 - CD_35 OE2_35 - CD_35 N_36 - C_35 CA_36 CA_36 - N_36 C_36 CB_36 C_36 - O_36 N_37 CA_36 O_36 - C_36 CB_36 - OG_36 CA_36 OG_36 - CB_36 N_37 - C_36 CA_37 CA_37 - N_37 CB_37 C_37 C_37 - O_37 N_38 CA_37 O_37 - C_37 CB_37 - CA_37 CG_37 CG_37 - OD1_37 ND2_37 CB_37 OD1_37 - CG_37 ND2_37 - CG_37 N_38 - C_37 CA_38 CA_38 - N_38 C_38 CB_38 C_38 - O_38 N_39 CA_38 O_38 - C_38 CB_38 - CG_38 CA_38 CG_38 - CD1_38 CD2_38 CB_38 CD1_38 - CG_38 CE1_38 CD2_38 - CG_38 CE2_38 CE1_38 - CZ_38 CD1_38 CE2_38 - CZ_38 CD2_38 CZ_38 - CE1_38 CE2_38 N_39 - C_38 CA_39 CA_39 - C_39 N_39 CB_39 C_39 - O_39 N_40 CA_39 O_39 - C_39 CB_39 - CG_39 CA_39 CG_39 - OD1_39 ND2_39 CB_39 OD1_39 - CG_39 ND2_39 - CG_39 N_40 - C_39 CA_40 CA_40 - N_40 C_40 CB_40 C_40 - O_40 N_41 CA_40 O_40 - C_40 CB_40 - OG1_40 CG2_40 CA_40 OG1_40 - CB_40 CG2_40 - CB_40 N_41 - C_40 CA_41 CA_41 - N_41 C_41 CB_41 C_41 - O_41 N_42 CA_41 O_41 - C_41 CB_41 - CG_41 CA_41 CG_41 - CD_41 CB_41 CD_41 - OE1_41 NE2_41 CG_41 OE1_41 - CD_41 NE2_41 - CD_41 N_42 - C_41 CA_42 CA_42 - N_42 CB_42 C_42 C_42 - O_42 N_43 CA_42 O_42 - C_42 CB_42 - CA_42 N_43 - C_42 CA_43 CA_43 - N_43 C_43 CB_43 C_43 - O_43 N_44 CA_43 O_43 - C_43 CB_43 - OG1_43 CG2_43 CA_43 OG1_43 - CB_43 CG2_43 - CB_43 N_44 - C_43 CA_44 CA_44 - N_44 C_44 CB_44 C_44 - O_44 N_45 CA_44 O_44 - C_44 CB_44 - CG_44 CA_44 CG_44 - OD1_44 ND2_44 CB_44 OD1_44 - CG_44 ND2_44 - CG_44 N_45 - C_44 CA_45 CA_45 - CB_45 N_45 C_45 C_45 - O_45 N_46 CA_45 O_45 - C_45 CB_45 - CG_45 CA_45 CG_45 - CD_45 CB_45 CD_45 - NE_45 CG_45 NE_45 - CZ_45 CD_45 CZ_45 - NH2_45 NH1_45 NE_45 NH1_45 - CZ_45 NH2_45 - CZ_45 N_46 - C_45 CA_46 CA_46 - N_46 C_46 CB_46 C_46 - O_46 N_47 CA_46 O_46 - C_46 CB_46 - CG_46 CA_46 CG_46 - OD1_46 ND2_46 CB_46 OD1_46 - CG_46 ND2_46 - CG_46 N_47 - C_46 CA_47 CA_47 - N_47 C_47 CB_47 C_47 - O_47 N_48 CA_47 O_47 - C_47 CB_47 - OG1_47 CG2_47 CA_47 OG1_47 - CB_47 CG2_47 - CB_47 N_48 - C_47 CA_48 CA_48 - N_48 C_48 CB_48 C_48 - O_48 N_49 CA_48 O_48 - C_48 CB_48 - CG_48 CA_48 CG_48 - OD2_48 OD1_48 CB_48 OD1_48 - CG_48 OD2_48 - CG_48 N_49 - C_48 CA_49 CA_49 - N_49 C_49 C_49 - O_49 N_50 CA_49 O_49 - C_49 N_50 - C_49 CA_50 CA_50 - N_50 C_50 CB_50 C_50 - O_50 N_51 CA_50 O_50 - C_50 CB_50 - OG_50 CA_50 OG_50 - CB_50 N_51 - C_50 CA_51 CA_51 - N_51 C_51 CB_51 C_51 - O_51 N_52 CA_51 O_51 - C_51 CB_51 - OG1_51 CG2_51 CA_51 OG1_51 - CB_51 CG2_51 - CB_51 N_52 - C_51 CA_52 CA_52 - N_52 CB_52 C_52 C_52 - O_52 N_53 CA_52 O_52 - C_52 CB_52 - CG_52 CA_52 CG_52 - OD1_52 OD2_52 CB_52 OD1_52 - CG_52 OD2_52 - CG_52 N_53 - C_52 CA_53 CA_53 - N_53 C_53 CB_53 C_53 - O_53 N_54 CA_53 O_53 - C_53 CB_53 - CG_53 CA_53 CG_53 - CD2_53 CD1_53 CB_53 CD1_53 - CE1_53 CG_53 CD2_53 - CE2_53 CG_53 CE1_53 - CZ_53 CD1_53 CE2_53 - CD2_53 CZ_53 CZ_53 - CE1_53 OH_53 CE2_53 OH_53 - CZ_53 N_54 - C_53 CA_54 CA_54 - N_54 C_54 C_54 - O_54 N_55 CA_54 O_54 - C_54 N_55 - C_54 CA_55 CA_55 - N_55 C_55 CB_55 C_55 - O_55 N_56 CA_55 O_55 - C_55 CB_55 - CG1_55 CG2_55 CA_55 CG1_55 - CB_55 CD1_55 CG2_55 - CB_55 CD1_55 - CG1_55 N_56 - C_55 CA_56 CA_56 - N_56 CB_56 C_56 C_56 - O_56 N_57 CA_56 O_56 - C_56 CB_56 - CA_56 CG_56 CG_56 - CD1_56 CD2_56 CB_56 CD1_56 - CG_56 CD2_56 - CG_56 N_57 - C_56 CA_57 CA_57 - N_57 C_57 CB_57 C_57 - O_57 N_58 CA_57 O_57 - C_57 CB_57 - CA_57 CG_57 CG_57 - CD_57 CB_57 CD_57 - OE1_57 NE2_57 CG_57 OE1_57 - CD_57 NE2_57 - CD_57 N_58 - C_57 CA_58 CA_58 - N_58 C_58 CB_58 C_58 - O_58 N_59 CA_58 O_58 - C_58 CB_58 - CA_58 CG2_58 CG1_58 CG1_58 - CB_58 CD1_58 CG2_58 - CB_58 CD1_58 - CG1_58 N_59 - C_58 CA_59 CA_59 - N_59 C_59 CB_59 C_59 - O_59 N_60 CA_59 O_59 - C_59 CB_59 - CG_59 CA_59 CG_59 - OD1_59 ND2_59 CB_59 OD1_59 - CG_59 ND2_59 - CG_59 N_60 - C_59 CA_60 CA_60 - N_60 C_60 CB_60 C_60 - O_60 N_61 CA_60 O_60 - C_60 CB_60 - OG_60 CA_60 OG_60 - CB_60 N_61 - C_60 CA_61 CA_61 - N_61 C_61 CB_61 C_61 - O_61 N_62 CA_61 O_61 - C_61 CB_61 - CA_61 CG_61 CG_61 - CD_61 CB_61 CD_61 - NE_61 CG_61 NE_61 - CZ_61 CD_61 CZ_61 - NE_61 NH1_61 NH2_61 NH1_61 - CZ_61 NH2_61 - CZ_61 N_62 - C_61 CA_62 CA_62 - N_62 C_62 CB_62 C_62 - O_62 N_63 CA_62 O_62 - C_62 CB_62 - CG_62 CA_62 CG_62 - CD1_62 CD2_62 CB_62 CD1_62 - CG_62 NE1_62 CD2_62 - CE3_62 CE2_62 CG_62 NE1_62 - CE2_62 CD1_62 CE2_62 - NE1_62 CZ2_62 CD2_62 CE3_62 - CZ3_62 CD2_62 CZ2_62 - CE2_62 CH2_62 CZ3_62 - CE3_62 CH2_62 CH2_62 - CZ2_62 CZ3_62 N_63 - C_62 CA_63 CA_63 - N_63 C_63 CB_63 C_63 - O_63 N_64 CA_63 O_63 - C_63 CB_63 - CG_63 CA_63 CG_63 - CD1_63 CD2_63 CB_63 CD1_63 - CG_63 NE1_63 CD2_63 - CE3_63 CE2_63 CG_63 NE1_63 - CE2_63 CD1_63 CE2_63 - NE1_63 CZ2_63 CD2_63 CE3_63 - CZ3_63 CD2_63 CZ2_63 - CH2_63 CE2_63 CZ3_63 - CE3_63 CH2_63 CH2_63 - CZ2_63 CZ3_63 N_64 - C_63 CA_64 CA_64 - N_64 C_64 CB_64 C_64 - O_64 N_65 CA_64 O_64 - C_64 CB_64 - CA_64 SG_64 SG_64 - CB_64 SG_80 N_65 - C_64 CA_65 CA_65 - N_65 C_65 CB_65 C_65 - O_65 N_66 CA_65 O_65 - C_65 CB_65 - CG_65 CA_65 CG_65 - OD1_65 ND2_65 CB_65 OD1_65 - CG_65 ND2_65 - CG_65 N_66 - C_65 CA_66 CA_66 - N_66 CB_66 C_66 C_66 - O_66 N_67 CA_66 O_66 - C_66 CB_66 - CG_66 CA_66 CG_66 - OD1_66 OD2_66 CB_66 OD1_66 - CG_66 OD2_66 - CG_66 N_67 - C_66 CA_67 CA_67 - N_67 C_67 C_67 - O_67 N_68 CA_67 O_67 - C_67 N_68 - C_67 CA_68 CA_68 - N_68 C_68 CB_68 C_68 - NH2_125$7 O_68 N_69 CZ_125$7 CA_68 NE_125$7 O_68 - NH2_125$7 C_68 CZ_125$7 CB_68 - CG_68 CA_68 CG_68 - CB_68 CD_68 CD_68 - NE_68 CG_68 NE_68 - CZ_68 CD_68 CZ_68 - NE_68 NH1_68 NH2_68 NH1_68 - CZ_68 NH2_68 - CZ_68 OH_23$2 N_69 - C_68 NH2_125$7 CA_69 CZ_125$7 CA_69 - N_69 NH1_125$7 C_69 CB_69 CZ_125$7 C_69 - O_69 N_70 CA_69 NH1_125$7 O_69 - C_69 CB_69 - OG1_69 CG2_69 CA_69 OG1_69 - CB_69 CG2_69 - CB_69 N_70 - C_69 NH1_125$7 CA_70 CD_70 CA_70 - N_70 C_70 CB_70 C_70 - O_70 N_71 CA_70 O_70 - C_70 CB_70 - CG_70 CA_70 CG_70 - CB_70 CD_70 CD_70 - NH1_125$7 N_70 CG_70 N_71 - C_70 CA_71 CA_71 - N_71 C_71 C_71 - O_71 N_72 CA_71 O_71 - C_71 N_72 - C_71 CA_72 CA_72 - N_72 CB_72 C_72 C_72 - O_72 N_73 CA_72 O_72 - C_72 CB_72 - OG_72 CA_72 OG_72 - CB_72 N_73 - C_72 CA_73 CA_73 - N_73 C_73 CB_73 C_73 - O_73 N_74 CA_73 O_73 - C_73 CB_73 - CG_73 CA_73 CG_73 - CD_73 CB_73 CD_73 - NE_73 CG_73 O_2$1 NE_73 - O_2$1 CZ_73 C_2$1 CD_73 N_3$1 CA_3$1 CZ_73 - NH1_73 NH2_73 NE_73 CA_3$1 NH1_73 - CZ_73 CA_3$1 CG_3$1 NH2_73 - CZ_73 OE1_7$1 N_74 - C_73 CA_74 CA_74 - N_74 C_74 CB_74 C_74 - O_74 N_75 CA_74 O_74 - C_74 CB_74 - CG_74 CA_74 CG_74 - OD1_74 ND2_74 CB_74 OD1_74 - CG_74 ND2_74 - CG_74 N_75 - C_74 CA_75 CA_75 - N_75 C_75 CB_75 C_75 - O_75 N_76 CA_75 O_75 - C_75 CB_75 - CG_75 CA_75 CG_75 - CB_75 CD1_75 CD2_75 CD1_75 - CG_75 CD2_75 - CG_75 N_76 - C_75 CA_76 CA_76 - N_76 CB_76 C_76 C_76 - O_76 N_77 CA_76 O_76 - C_76 CB_76 - CA_76 SG_76 SG_76 - CB_76 SG_94 N_77 - C_76 CA_77 CA_77 - N_77 C_77 CB_77 C_77 - O_77 N_78 CA_77 O_77 - C_77 CB_77 - CG_77 CA_77 CG_77 - OD1_77 ND2_77 CB_77 OD1_77 - CG_77 ND2_77 - CG_77 N_78 - C_77 CA_78 CA_78 - N_78 C_78 CB_78 C_78 - O_78 N_79 CA_78 O_78 - C_78 CB_78 - CG1_78 CG2_78 CA_78 CG1_78 - CD1_78 CB_78 CG2_78 - CB_78 CD1_78 - CG1_78 N_79 - C_78 CA_79 CD_79 CA_79 - N_79 CB_79 C_79 C_79 - O_79 N_80 CA_79 O_79 - C_79 CB_79 - CG_79 CA_79 CG_79 - CB_79 CD_79 CD_79 - N_79 CG_79 N_80 - C_79 CA_80 CA_80 - N_80 C_80 CB_80 C_80 - O_80 N_81 CA_80 O_80 - C_80 CB_80 - CA_80 SG_80 SG_80 - CB_80 SG_64 N_81 - C_80 CA_81 CA_81 - N_81 C_81 CB_81 C_81 - O_81 N_82 CA_81 O_81 - C_81 CB_81 - OG_81 CA_81 OG_81 - CB_81 N_82 - C_81 CA_82 CA_82 - N_82 CB_82 C_82 C_82 - O_82 N_83 CA_82 O_82 - C_82 CB_82 - CA_82 N_83 - C_82 CA_83 CA_83 - N_83 C_83 CB_83 C_83 - O_83 N_84 CA_83 O_83 - C_83 CB_83 - CG_83 CA_83 CG_83 - CD1_83 CB_83 CD2_83 CD1_83 - CG_83 CD2_83 - CG_83 N_84 - C_83 CA_84 CA_84 - N_84 C_84 CB_84 C_84 - O_84 N_85 CA_84 O_84 - C_84 CB_84 - CG_84 CA_84 CG_84 - CD1_84 CD2_84 CB_84 CD1_84 - CG_84 CD2_84 - CG_84 N_85 - C_84 CA_85 CA_85 - N_85 C_85 CB_85 C_85 - O_85 N_86 CA_85 O_85 - C_85 CB_85 - OG_85 CA_85 OG_85 - CB_85 N_86 - C_85 CA_86 CA_86 - N_86 CB_86 C_86 C_86 - O_86 N_87 CA_86 O_86 - C_86 CB_86 - OG_86 CA_86 OG_86 - CB_86 N_87 - C_86 CA_87 CA_87 - N_87 CB_87 C_87 C_87 - O_87 N_88 CA_87 O_87 - C_87 CB_87 - CG_87 CA_87 CG_87 - OD1_87 OD2_87 CB_87 OD1_87 - CG_87 OD2_87 - CG_87 N_88 - C_87 CA_88 CA_88 - C_88 N_88 CB_88 C_88 - O_88 N_89 CA_88 O_88 - C_88 CB_88 - CG2_88 CG1_88 CA_88 CG1_88 - CD1_88 CB_88 CG2_88 - CB_88 CD1_88 - CG1_88 N_89 - C_88 CA_89 CA_89 - N_89 C_89 CB_89 C_89 - O_89 N_90 CA_89 O_89 - C_89 CB_89 - OG1_89 CG2_89 CA_89 OG1_89 - CB_89 CG2_89 - CB_89 N_90 - C_89 CA_90 CA_90 - N_90 C_90 CB_90 C_90 - O_90 N_91 CA_90 O_90 - C_90 CB_90 - CA_90 N_91 - C_90 CA_91 CA_91 - N_91 CB_91 C_91 C_91 - O_91 N_92 CA_91 O_91 - C_91 CB_91 - OG_91 CA_91 OG_91 - CB_91 N_92 - C_91 CA_92 CA_92 - N_92 C_92 CB_92 C_92 - O_92 N_93 CA_92 O_92 - C_92 CB_92 - CG2_92 CG1_92 CA_92 CG1_92 - CB_92 CG2_92 - CB_92 N_93 - C_92 CA_93 CA_93 - N_93 C_93 CB_93 C_93 - O_93 N_94 CA_93 O_93 - C_93 CB_93 - CA_93 CG_93 CG_93 - OD1_93 ND2_93 CB_93 OD1_93 - CG_93 ND2_93 - CG_93 N_94 - C_93 CA_94 CA_94 - N_94 C_94 CB_94 C_94 - O_94 N_95 CA_94 O_94 - C_94 CB_94 - CA_94 SG_94 SG_94 - CB_94 SG_76 N_95 - C_94 CA_95 CA_95 - N_95 CB_95 C_95 C_95 - O_95 N_96 CA_95 O_95 - C_95 CB_95 - CA_95 N_96 - C_95 CA_96 CA_96 - N_96 CB_96 C_96 C_96 - O_96 N_97 CA_96 O_96 - C_96 CB_96 - CA_96 CG_96 CG_96 - CD_96 CB_96 CD_96 - CG_96 CE_96 CE_96 - NZ_96 CD_96 NZ_96 - CE_96 N_97 - C_96 CA_97 CA_97 - N_97 C_97 CB_97 C_97 - O_97 N_98 CA_97 O_97 - C_97 CB_97 - CG_97 CA_97 CG_97 - CB_97 CD_97 CD_97 - CE_97 CG_97 CE_97 - NZ_97 CD_97 NZ_97 - CE_97 N_98 - C_97 CA_98 CA_98 - N_98 C_98 CB_98 C_98 - O_98 N_99 CA_98 O_98 - C_98 CB_98 - CG1_98 CG2_98 CA_98 CG1_98 - CB_98 CD1_98 CG2_98 - CB_98 CD1_98 - CG1_98 N_99 - C_98 CA_99 CA_99 - N_99 C_99 CB_99 C_99 - O_99 N_100 CA_99 O_99 - C_99 CB_99 - CG1_99 CG2_99 CA_99 CG1_99 - CB_99 CG2_99 - CB_99 N_100 - C_99 CA_100 CA_100 - N_100 C_100 CB_100 C_100 - O_100 N_101 CA_100 O_100 - C_100 CB_100 - OG_100 CA_100 OG_100 - CB_100 N_101 - C_100 CA_101 CA_101 - N_101 C_101 CB_101 C_101 - O_101 N_102 CA_101 O_101 - C_101 NH2_5$1 CB_101 - CG_101 CA_101 CG_101 - OD1_101 OD2_101 CB_101 OD1_101 - CG_101 OD2_101 - CG_101 N_102 - C_101 CA_102 CA_102 - N_102 C_102 C_102 - O_102 N_103 CA_102 O_102 - C_102 N_103 - C_102 CA_103 CA_103 - N_103 C_103 CB_103 C_103 - O_103 N_104 CA_103 O_103 - C_103 CB_103 - CA_103 CG_103 CG_103 - OD1_103 ND2_103 CB_103 OD1_103 - CG_103 ND2_103 - CG_103 N_104 - C_103 CA_104 CA_104 - N_104 C_104 C_104 - O_104 N_105 CA_104 O_104 - C_104 N_105 - C_104 CA_105 CA_105 - N_105 C_105 CB_105 C_105 - O_105 N_106 CA_105 O_105 - C_105 CB_105 - CG_105 CA_105 CG_105 - CB_105 SD_105 SD_105 - CG_105 CE_105 CE_105 - SD_105 N_106 - C_105 CA_106 CA_106 - N_106 CB_106 C_106 C_106 - O_106 N_107 CA_106 O_106 - C_106 CB_106 - CG_106 CA_106 CG_106 - OD1_106 ND2_106 CB_106 OD1_106 - CG_106 ND2_106 - CG_106 N_107 - C_106 CA_107 CA_107 - N_107 C_107 CB_107 C_107 - O_107 N_108 CA_107 O_107 - C_107 CB_107 - CA_107 N_108 - C_107 CA_108 CA_108 - N_108 C_108 CB_108 C_108 - O_108 N_109 CA_108 O_108 - C_108 CB_108 - CG_108 CA_108 CG_108 - CD1_108 CD2_108 CB_108 CD1_108 - NE1_108 CG_108 CD2_108 - CE3_108 CG_108 CE2_108 NE1_108 - CE2_108 CD1_108 CE2_108 - NE1_108 CZ2_108 CD2_108 CE3_108 - CD2_108 CZ3_108 CZ2_108 - CE2_108 CH2_108 CZ3_108 - CE3_108 CH2_108 CH2_108 - CZ2_108 CZ3_108 N_109 - C_108 CA_109 CA_109 - N_109 C_109 NH2_128$8 CB_109 C_109 - O_109 N_110 CA_109 O_109 - C_109 CB_109 - CG2_109 CG1_109 CA_109 NH2_128$8 CZ_128$8 NE_128$8 CG1_109 - CB_109 CG2_109 - CB_109 NH2_128$8 NE_128$8 CZ_128$8 N_110 - C_109 CA_110 CA_110 - N_110 C_110 CB_110 C_110 - O_110 N_111 CA_110 O_110 - C_110 CB_110 - CA_110 N_111 - C_110 CA_111 CA_111 - N_111 C_111 CB_111 C_111 - O_111 N_112 CA_111 O_111 - C_111 CB_111 - CG_111 CA_111 CG_111 - CD1_111 CD2_111 CB_111 CD1_111 - NE1_111 CG_111 CD2_111 - CE2_111 CE3_111 CG_111 NE1_111 - CD1_111 CE2_111 CE2_111 - NE1_111 CZ2_111 CD2_111 CE3_111 - CZ3_111 CD2_111 CZ2_111 - CH2_111 CE2_111 CZ3_111 - CE3_111 CH2_111 CH2_111 - CZ2_111 CZ3_111 N_112 - C_111 CA_112 CA_112 - N_112 CB_112 C_112 C_112 - O_112 N_113 CA_112 O_112 - C_112 CB_112 - CG_112 CA_112 CG_112 - CB_112 CD_112 CD_112 - NE_112 CG_112 NE_112 - CZ_112 CD_112 CZ_112 - NH1_112 NH2_112 NE_112 NH1_112 - CZ_112 NH2_112 - CZ_112 N_113 - C_112 CA_113 CA_113 - N_113 C_113 CB_113 C_113 - O_113 N_114 CA_113 O_113 - C_113 CB_113 - CG_113 CA_113 CG_113 - OD1_113 ND2_113 CB_113 OD1_113 - CG_113 ND2_113 - CG_113 N_114 - C_113 CA_114 CA_114 - N_114 C_114 CB_114 C_114 - O_114 N_115 CA_114 O_114 - C_114 CB_114 - CG_114 CA_114 CG_114 - CD_114 CB_114 CD_114 - CG_114 NE_114 NE_114 - CZ_114 CD_114 CZ_114 - NH1_114 NH2_114 NE_114 NH1_114 - CZ_114 NH2_114 - CZ_114 N_115 - C_114 CA_115 CA_115 - N_115 C_115 CB_115 C_115 - O_115 N_116 CA_115 O_115 - C_115 CB_115 - CA_115 SG_115 SG_115 - CB_115 SG_30 N_116 - C_115 CA_116 CA_116 - N_116 C_116 CB_116 C_116 - O_116 N_117 CA_116 O_116 - C_116 CB_116 - CA_116 CG_116 CG_116 - CB_116 CD_116 CD_116 - CE_116 CG_116 CE_116 - NZ_116 CD_116 NZ_116 - CE_116 N_117 - C_116 CA_117 CA_117 - N_117 C_117 C_117 - O_117 N_118 CA_117 O_117 - C_117 N_118 - C_117 CA_118 CA_118 - N_118 C_118 CB_118 C_118 - O_118 N_119 CA_118 O_118 - C_118 CB_118 - OG1_118 CG2_118 CA_118 OG1_118 - CB_118 CG2_118 - CB_118 N_119 - C_118 CA_119 CA_119 - N_119 C_119 CB_119 C_119 - O_119 N_120 CA_119 O_119 - C_119 CB_119 - CG_119 CA_119 CG_119 - OD1_119 OD2_119 CB_119 OD1_119 - CG_119 OD2_119 - CG_119 N_120 - C_119 CA_120 CA_120 - N_120 C_120 CB_120 C_120 - O_120 N_121 CA_120 O_120 - C_120 CB_120 - CG2_120 CA_120 CG1_120 CG1_120 - CB_120 CG2_120 - CB_120 N_121 - C_120 CA_121 CA_121 - N_121 C_121 CB_121 C_121 - O_121 N_122 CA_121 O_121 - C_121 CB_121 - CG_121 CA_121 CG_121 - CD_121 CB_121 CD_121 - OE1_121 NE2_121 CG_121 OE1_121 - CD_121 NE2_121 - CD_121 N_122 - C_121 CA_122 CA_122 - N_122 CB_122 C_122 C_122 - O_122 N_123 CA_122 O_122 - C_122 CB_122 - CA_122 N_123 - C_122 CA_123 CA_123 - N_123 C_123 CB_123 C_123 - O_123 N_124 CA_123 O_123 - C_123 CB_123 - CG_123 CA_123 CG_123 - CD1_123 CD2_123 CB_123 CD1_123 - CG_123 NE1_123 CD2_123 - CE3_123 CE2_123 CG_123 NE1_123 - CE2_123 CD1_123 CE2_123 - NE1_123 CZ2_123 CD2_123 CE3_123 - CZ3_123 CD2_123 CZ2_123 - CE2_123 CH2_123 CZ3_123 - CE3_123 CH2_123 CH2_123 - CZ2_123 CZ3_123 N_124 - C_123 CA_124 CA_124 - C_124 N_124 CB_124 C_124 - O_124 N_125 CA_124 O_124 - C_124 CB_124 - CG1_124 CG2_124 CA_124 CG1_124 - CB_124 CD1_124 CG2_124 - CB_124 CD1_124 - CG1_124 N_125 - C_124 CA_125 CA_125 - N_125 CB_125 C_125 C_125 - O_125 N_126 CA_125 O_125 - C_125 CB_125 - CA_125 CG_125 CG_125 - CD_125 CB_125 CD_125 - NE_125 CG_125 NE_125 - CZ_125 CD_125 C_68$3 CZ_125 - NH1_125 NH2_125 NE_125 C_68$3 O_68$3 N_69$3 CA_69$3 NH1_125 - CZ_125 CD_70$3 N_70$3 CA_69$3 C_69$3 NH2_125 - C_68$3 O_68$3 CZ_125 N_69$3 N_126 - C_125 CA_126 CA_126 - N_126 C_126 C_126 - O_126 N_127 CA_126 O_126 - C_126 N_127 - C_126 CA_127 CA_127 - N_127 C_127 CB_127 C_127 - O_127 N_128 CA_127 O_127 - C_127 CB_127 - CA_127 SG_127 SG_127 - CB_127 SG_6 N_128 - C_127 CA_128 CA_128 - N_128 C_128 CB_128 C_128 - O_128 N_129 CA_128 O_128 - C_128 CB_128 - CG_128 CA_128 CG_128 - CD_128 CB_128 CD_128 - NE_128 CG_128 NE_128 - CZ_128 CD_128 CG2_109$6 CB_109$6 CZ_128 - NH2_128 NH1_128 NE_128 CB_109$6 CG2_109$6 NH1_128 - CZ_128 NH2_128 - CZ_128 CA_109$6 CG2_109$6 CB_109$6 N_129 - C_128 CA_129 CA_129 - N_129 CB_129 C_129 C_129 - OT2_129 OT1_129 CA_129 OT1_129 - C_129 CB_129 - CG_129 CA_129 CG_129 - CB_129 CD2_129 CD1_129 CD1_129 - CG_129 CD2_129 - CG_129 OT2_129 - C_129 Operators for generating equivalent atoms: $1 x, y, z-1 $2 x, y+1, z $3 x, y-1, z+1 $4 x, y-1, z $5 x, y, z+1 $6 x-1, y, z+1 $7 x, y+1, z-1 $8 x+1, y, z-1 Following 1,2- or 1,3-distances involving residues not restrained CA_2 NE_73$5 C_2 NE_73$5 C_2 NE_73$5 C_2 CD_73$5 O_2 NE_73$5 N_3 NE_73$5 N_3 NH1_73$5 N_3 NE_73$5 N_3 CZ_73$5 CA_3 NE_73$5 C_3 NH1_73$5 C_3 NE_73$5 C_3 CZ_73$5 CB_3 NH1_73$5 CB_3 NE_73$5 CB_3 CZ_73$5 CB_3 NH1_73$5 CD1_3 NH1_73$5 CD2_3 NH1_73$5 CZ_5 O_101$5 CD_7 NH2_73$5 CZ_23 NH2_68$4 CA_68 CZ_125$7 CA_68 NH2_125$7 CA_68 NE_125$7 C_68 NH2_125$7 C_68 NH2_125$7 C_68 CZ_125$7 C_68 CZ_125$7 O_68 NH2_125$7 O_68 NE_125$7 O_68 CZ_125$7 CZ_68 OH_23$2 N_69 NH2_125$7 N_69 CZ_125$7 N_69 NE_125$7 N_69 CZ_125$7 N_69 NH1_125$7 CA_69 NH2_125$7 CA_69 CZ_125$7 CA_69 NH1_125$7 C_69 CZ_125$7 C_69 NH1_125$7 C_69 NH1_125$7 O_69 NH1_125$7 CB_69 CZ_125$7 CB_69 NH1_125$7 N_70 NH1_125$7 N_70 NH1_125$7 CA_70 NH1_125$7 CG_70 NH1_125$7 CD_70 NH1_125$7 CG_73 O_2$1 CD_73 CA_3$1 CD_73 O_2$1 CD_73 N_3$1 CD_73 C_2$1 NE_73 O_2$1 NE_73 CA_3$1 CZ_73 CA_3$1 CZ_73 CA_3$1 CZ_73 CG_3$1 CZ_73 N_3$1 CZ_73 OE1_7$1 CZ_73 O_2$1 CZ_73 C_2$1 NH1_73 CA_3$1 NH2_73 CA_3$1 C_101 NH2_5$1 N_109 NH2_128$8 CA_109 NE_128$8 CA_109 NH2_128$8 CA_109 CZ_128$8 C_109 NH2_128$8 CB_109 NH2_128$8 CB_109 NH2_128$8 CB_109 NE_128$8 CB_109 CZ_128$8 CG1_109 NE_128$8 CG1_109 NH2_128$8 CG1_109 CZ_128$8 CG2_109 NH2_128$8 CG2_109 CZ_128$8 CG2_109 NE_128$8 CD_125 C_68$3 NE_125 CA_69$3 NE_125 N_69$3 NE_125 O_68$3 NE_125 C_68$3 CZ_125 C_68$3 CZ_125 CD_70$3 CZ_125 N_70$3 CZ_125 CA_69$3 CZ_125 C_69$3 CZ_125 N_69$3 CZ_125 C_68$3 CZ_125 O_68$3 NH1_125 CA_69$3 NH1_125 C_68$3 NH1_125 O_68$3 NH1_125 N_69$3 NH2_125 C_68$3 NH2_125 O_68$3 NH2_125 N_69$3 NH2_125 CA_69$3 CD_128 CB_109$6 CD_128 CG2_109$6 NE_128 CG2_109$6 NE_128 CB_109$6 CZ_128 CG2_109$6 CZ_128 CA_109$6 CZ_128 CG2_109$6 CZ_128 CB_109$6 CZ_128 CB_109$6 NH1_128 CG2_109$6 NH1_128 CB_109$6 NH2_128 CB_109$6 NH2_128 CG2_109$6 ** Bad CHIV: C_68 bonds to NH2_125$7 O_68 N_69 CZ_125$7 CA_68 NE_125$7 - ignored ** ** Bad CHIV: CZ_73 bonds to NH1_73 NH2_73 NE_73 CA_3$1 - ignored ** ** Bad CHIV: CZ_125 bonds to NH1_125 NH2_125 NE_125 C_68$3 O_68$3 N_69$3 CA_69$3 - ignored ** ** Bad CHIV: CZ_128 bonds to NH2_128 NH1_128 NE_128 CB_109$6 CG2_109$6 - ignored ** ** Bad CHIV: CA_3 bonds to N_3 CB_3 C_3 CZ_73$5 NE_73$5 NH1_73$5 - ignored ** ** Bad CHIV: N_70 bonds to C_69 NH1_125$7 CA_70 CD_70 - ignored ** ** Bad CHIV: C_69 bonds to O_69 N_70 CA_69 NH1_125$7 - ignored ** ** Bad CHIV: CA_69 bonds to N_69 NH1_125$7 C_69 CB_69 CZ_125$7 - ignored ** ** Bad CHIV: C_2 bonds to O_2 N_3 NE_73$5 CA_2 - ignored ** ** Bad CHIV: CA_109 bonds to N_109 C_109 NH2_128$8 CB_109 - ignored ** ** Bad CHIV: CB_109 bonds to CG2_109 CG1_109 CA_109 NH2_128$8 CZ_128$8 NE_128$8 - ignored ** Floating origin restraints generated 35836 Reflections read, of which 32662 rejected 0 =< h =< 10, -10 =< k =< 12, -12 =< l =< 13, Max. 2-theta = 21.37 0 Systematic absence violations 0 Inconsistent equivalents 3174 Unique reflections, of which 0 suppressed R(int) = 0.0000 R(sigma) = 0.0278 Friedel opposites merged Maximum memory for data reduction = 70074 / 32207 ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 613.00 613.00 H 1189.00 0.00 N 193.00 193.00 O 185.00 185.00 S 10.00 10.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8043 before cycle 1 for 699 data and 9 / 1010 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 3.0881 3.3000 -0.2119 0.0200 BUMP CD_7 CB_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5386 2.8000 -0.2614 0.0200 BUMP OH_23 CZ_68 1.7262 2.5000 -0.7738 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.1565 3.3000 -0.1435 0.0200 BUMP CA_2 CG_73 2.5223 3.3000 -0.7777 0.0200 BUMP C_2 CG_73 2.0556 2.8000 -0.7444 0.0200 BUMP O_2 CG_73 2.8254 3.3000 -0.4746 0.0200 BUMP CB_2 CG_73 2.7259 3.3000 -0.5741 0.0200 BUMP CG1_2 CG_73 2.2902 3.3000 -1.0098 0.0200 BUMP C_2 CD_73 1.5315 2.8000 -1.2685 0.0200 BUMP O_2 CD_73 2.8028 3.0000 -0.1972 0.0200 BUMP N_3 CD_73 2.7810 3.3000 -0.5190 0.0200 BUMP CA_3 CD_73 2.5114 3.3000 -0.7886 0.0200 BUMP C_3 CD_73 2.8987 3.0000 -0.1013 0.0200 BUMP CA_2 NE_73 1.3722 3.0000 -1.6278 0.0200 BUMP C_2 NE_73 1.0581 2.5000 -1.4419 0.0200 BUMP O_2 NE_73 1.6279 2.7000 -1.0721 0.0200 BUMP N_3 NE_73 1.7047 3.0000 -1.2953 0.0200 BUMP CA_3 NE_73 2.2841 3.0000 -0.7159 0.0200 BUMP C_3 NE_73 2.4230 3.3000 -0.8770 0.0200 BUMP C_2 CZ_73 2.0929 2.8000 -0.7071 0.0200 BUMP O_2 CZ_73 2.2366 3.0000 -0.7634 0.0200 BUMP N_3 CZ_73 1.5432 3.3000 -1.7568 0.0200 BUMP CA_3 CZ_73 2.5428 3.3000 -0.7572 0.0200 BUMP C_3 CZ_73 2.6126 3.3000 -0.6874 0.0200 BUMP CB_3 CZ_73 3.0195 3.3000 -0.2805 0.0200 BUMP CG_3 CZ_73 2.8903 3.0000 -0.1097 0.0200 BUMP N_4 CZ_73 2.8960 3.0000 -0.1040 0.0200 BUMP C_2 NH1_73 2.4107 2.7000 -0.2893 0.0200 BUMP N_3 NH1_73 1.8861 3.0000 -1.1139 0.0200 BUMP CA_3 NH1_73 2.1787 3.0000 -0.8213 0.0200 BUMP CB_3 NH1_73 1.9673 3.0000 -1.0327 0.0200 BUMP CG_3 NH1_73 2.6360 3.0000 -0.3640 0.0200 BUMP CD1_3 NH1_73 2.4828 3.0000 -0.5172 0.0200 BUMP CD2_3 NH1_73 2.4798 3.0000 -0.5202 0.0200 BUMP CA_3 NH2_73 2.9348 3.0000 -0.0652 0.0200 BUMP C_3 NH2_73 2.5859 3.0000 -0.4141 0.0200 BUMP CD_7 NH2_73 1.5710 2.5000 -0.9290 0.0200 BUMP OE1_7 NH2_73 2.8185 3.0000 -0.1815 0.0200 BUMP CG_45 ND2_77 2.7309 2.8000 -0.0691 0.0200 BUMP O_19 CB_81 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.6716 3.0000 -0.3284 0.0200 BUMP NH2_5 C_101 1.5759 2.5000 -0.9241 0.0200 BUMP NH2_5 O_101 2.0889 2.7000 -0.6111 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.6275 2.8000 -0.1725 0.0200 BUMP CG_79 O_112 3.1106 3.3000 -0.1894 0.0200 BUMP CB_79 CA_113 2.6563 3.3000 -0.6437 0.0200 BUMP CG_79 CA_113 3.1564 3.3000 -0.1436 0.0200 BUMP CB_79 C_113 2.4971 3.3000 -0.8029 0.0200 BUMP CG_79 C_113 2.4901 2.8000 -0.3099 0.0200 BUMP CB_79 O_113 2.2135 2.8000 -0.5865 0.0200 BUMP CG_79 O_113 2.1682 2.5000 -0.3318 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.7554 3.3000 -0.5446 0.0200 BUMP CD1_78 C_116 2.0847 2.8000 -0.7153 0.0200 BUMP CD1_78 O_116 2.6526 3.0000 -0.3474 0.0200 BUMP NH1_45 CE_116 3.1767 3.3000 -0.1233 0.0200 BUMP CG_77 CE_116 2.4297 3.0000 -0.5703 0.0200 BUMP ND2_77 CE_116 2.7970 3.0000 -0.2030 0.0200 BUMP CG_77 NZ_116 2.2708 2.7000 -0.4292 0.0200 BUMP ND2_77 NZ_116 2.7655 3.3000 -0.5345 0.0200 BUMP CD1_78 CA_117 2.4471 2.8000 -0.3529 0.0200 BUMP CB_90 O_117 2.8729 3.3000 -0.4271 0.0200 BUMP CG_87 CB_119 1.9355 2.8000 -0.8645 0.0200 BUMP OD2_87 CB_119 2.4423 2.8000 -0.3577 0.0200 BUMP OD2_87 CG_119 2.8951 3.0000 -0.1049 0.0200 BUMP N_70 CD_125 3.1645 3.3000 -0.1355 0.0200 BUMP CG_70 CD_125 2.3066 3.3000 -0.9934 0.0200 BUMP CD_70 CD_125 2.4408 3.0000 -0.5592 0.0200 BUMP CA_68 NE_125 1.9198 3.0000 -1.0802 0.0200 BUMP C_68 NE_125 2.2038 2.5000 -0.2962 0.0200 BUMP O_68 NE_125 2.4280 2.7000 -0.2720 0.0200 BUMP N_69 NE_125 2.4196 3.0000 -0.5804 0.0200 BUMP CD_70 NE_125 2.6399 3.3000 -0.6601 0.0200 BUMP CA_68 CZ_125 1.3548 3.3000 -1.9452 0.0200 BUMP C_68 CZ_125 1.5284 2.8000 -1.2716 0.0200 BUMP O_68 CZ_125 1.5421 3.0000 -1.4579 0.0200 BUMP N_69 CZ_125 1.9930 3.3000 -1.3070 0.0200 BUMP CA_69 CZ_125 2.6010 3.3000 -0.6990 0.0200 BUMP C_69 CZ_125 2.5663 3.0000 -0.4337 0.0200 BUMP N_70 CZ_125 2.0914 3.3000 -1.2086 0.0200 BUMP CD_70 CZ_125 2.5362 3.0000 -0.4638 0.0200 BUMP C_68 NH1_125 2.0764 2.7000 -0.6236 0.0200 BUMP N_69 NH1_125 1.5143 3.0000 -1.4857 0.0200 BUMP CA_69 NH1_125 1.6028 3.0000 -1.3972 0.0200 BUMP C_69 NH1_125 1.4592 2.7000 -1.2408 0.0200 BUMP N_70 NH1_125 2.9001 3.0000 -0.0999 0.0200 BUMP CA_70 NH1_125 2.8148 3.0000 -0.1852 0.0200 BUMP CG_70 NH1_125 1.3905 3.0000 -1.6095 0.0200 BUMP CD_70 NH1_125 2.1940 3.0000 -0.8060 0.0200 BUMP CA_68 NH2_125 0.7597 3.0000 -2.2403 0.0200 BUMP C_68 NH2_125 0.8979 2.5000 -1.6021 0.0200 BUMP O_68 NH2_125 2.8616 3.0000 -0.1384 0.0200 BUMP CB_68 NH2_125 1.4139 2.7000 -1.2861 0.0200 BUMP N_69 NH2_125 2.1063 3.0000 -0.8937 0.0200 BUMP CA_69 NH2_125 2.5475 2.8000 -0.2525 0.0200 BUMP O_67 CA_126 3.0606 3.3000 -0.2394 0.0200 BUMP CB_109 CD_128 3.1067 3.3000 -0.1933 0.0200 BUMP CG2_109 CD_128 1.8676 3.0000 -1.1324 0.0200 BUMP CB_109 NE_128 1.7009 3.0000 -1.2991 0.0200 BUMP CG2_109 NE_128 2.3025 3.3000 -0.9975 0.0200 BUMP CA_109 CZ_128 1.8343 3.3000 -1.4657 0.0200 BUMP CB_109 CZ_128 1.9309 3.3000 -1.3691 0.0200 BUMP CG2_109 CZ_128 3.2032 3.3000 -0.0968 0.0200 BUMP CZ_112 CZ_128 2.6847 3.0000 -0.3153 0.0200 BUMP NH2_112 CZ_128 2.9256 3.0000 -0.0744 0.0200 BUMP CB_109 NH1_128 2.6783 3.0000 -0.3217 0.0200 BUMP CZ_112 NH1_128 2.1450 2.7000 -0.5550 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.5581 3.0000 -1.4419 0.0200 BUMP CA_109 NH2_128 2.2060 3.0000 -0.7940 0.0200 BUMP C_109 NH2_128 2.2996 2.5000 -0.2004 0.0200 BUMP O_109 NH2_128 1.7664 3.0000 -1.2336 0.0200 BUMP CB_109 NH2_128 1.6990 3.0000 -1.3010 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3812 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8178 2.4950 0.3228 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2412 -2.5890 0.3478 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 134. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.774 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 99.999; Restrained GooF = 153.053 for 3202 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18277 0.06054 -3.067 OSF 2 0.00000 7.04709 -0.264 SWAT 1 3 0.00000 9.99999 -0.376 SWAT 2 Mean shift/esd = 0.446 Maximum = -3.067 for OSF Max. shift = 0.147 A for NH1_73 Largest correlation matrix elements 0.950 SWAT 2 / SWAT 1 -0.733 SWAT 2 / OSF -0.582 SWAT 1 / OSF Least-squares cycle 2 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8108 before cycle 2 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 3.1767 3.3000 -0.1233 0.0200 BUMP CG_7 CB_47 3.0694 3.3000 -0.2306 0.0200 BUMP CD_7 CB_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5821 2.8000 -0.2179 0.0200 BUMP OH_23 CZ_68 1.7686 2.5000 -0.7314 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.1997 3.3000 -0.1003 0.0200 BUMP CA_2 CG_73 2.4869 3.3000 -0.8131 0.0200 BUMP C_2 CG_73 1.9879 2.8000 -0.8121 0.0200 BUMP O_2 CG_73 2.9361 3.3000 -0.3639 0.0200 BUMP CB_2 CG_73 2.8323 3.3000 -0.4677 0.0200 BUMP CG1_2 CG_73 2.3514 3.3000 -0.9486 0.0200 BUMP C_2 CD_73 1.5917 2.8000 -1.2083 0.0200 BUMP O_2 CD_73 2.8039 3.0000 -0.1961 0.0200 BUMP N_3 CD_73 2.6996 3.3000 -0.6004 0.0200 BUMP CA_3 CD_73 2.4142 3.3000 -0.8858 0.0200 BUMP C_3 CD_73 2.8223 3.0000 -0.1777 0.0200 BUMP N_4 CD_73 1.5083 3.0000 -1.4917 0.0200 BUMP C_2 NE_73 1.1897 2.5000 -1.3103 0.0200 BUMP O_2 NE_73 1.6624 2.7000 -1.0376 0.0200 BUMP N_3 NE_73 1.6019 3.0000 -1.3981 0.0200 BUMP CA_3 NE_73 2.2013 3.0000 -0.7987 0.0200 BUMP C_3 NE_73 2.5756 3.3000 -0.7244 0.0200 BUMP C_2 CZ_73 2.2464 2.8000 -0.5536 0.0200 BUMP O_2 CZ_73 2.3423 3.0000 -0.6577 0.0200 BUMP N_3 CZ_73 1.5530 3.3000 -1.7470 0.0200 BUMP CA_3 CZ_73 2.5427 3.3000 -0.7573 0.0200 BUMP C_3 CZ_73 2.5600 3.3000 -0.7400 0.0200 BUMP CB_3 CZ_73 2.9477 3.3000 -0.3523 0.0200 BUMP CG_3 CZ_73 2.8332 3.0000 -0.1668 0.0200 BUMP N_4 CZ_73 2.6866 2.8000 -0.1134 0.0200 BUMP OE1_7 CZ_73 2.5281 2.7000 -0.1719 0.0200 BUMP N_3 NH1_73 1.9193 3.0000 -1.0807 0.0200 BUMP CA_3 NH1_73 2.1380 3.0000 -0.8620 0.0200 BUMP CB_3 NH1_73 1.8810 3.0000 -1.1190 0.0200 BUMP CG_3 NH1_73 2.4928 3.0000 -0.5072 0.0200 BUMP CD1_3 NH1_73 2.4647 3.0000 -0.5353 0.0200 BUMP CD2_3 NH1_73 2.5432 3.0000 -0.4568 0.0200 BUMP CA_3 NH2_73 2.4399 3.0000 -0.5601 0.0200 BUMP CD_7 NH2_73 1.4242 2.5000 -1.0758 0.0200 BUMP OE1_7 NH2_73 2.7944 3.0000 -0.2056 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7040 3.0000 -0.2960 0.0200 BUMP NH2_5 C_101 1.5636 2.5000 -0.9364 0.0200 BUMP NH2_5 O_101 2.0911 2.7000 -0.6089 0.0200 BUMP NH2_45 ND2_106 2.8901 3.0000 -0.1099 0.0200 BUMP CG1_109 N_110 2.5913 2.8000 -0.2087 0.0200 BUMP CG_79 O_112 3.1108 3.3000 -0.1892 0.0200 BUMP CB_79 CA_113 2.6800 3.3000 -0.6200 0.0200 BUMP CG_79 CA_113 3.1597 3.3000 -0.1403 0.0200 BUMP CB_79 C_113 2.5263 3.3000 -0.7737 0.0200 BUMP CG_79 C_113 2.5060 2.8000 -0.2940 0.0200 BUMP CB_79 O_113 2.2594 2.8000 -0.5406 0.0200 BUMP CG_79 O_113 2.1289 2.5000 -0.3711 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.7489 3.3000 -0.5511 0.0200 BUMP CD1_78 C_116 2.1035 2.8000 -0.6965 0.0200 BUMP CD1_78 O_116 2.7340 3.0000 -0.2660 0.0200 BUMP NH1_45 CE_116 3.1855 3.3000 -0.1145 0.0200 BUMP CG_77 CE_116 2.4599 3.0000 -0.5401 0.0200 BUMP ND2_77 CE_116 2.8120 3.0000 -0.1880 0.0200 BUMP CG_77 NZ_116 2.3093 2.7000 -0.3907 0.0200 BUMP ND2_77 NZ_116 2.7314 3.3000 -0.5686 0.0200 BUMP CD1_78 CA_117 2.4159 2.8000 -0.3841 0.0200 BUMP CB_90 O_117 2.8445 3.3000 -0.4555 0.0200 BUMP CG_87 CB_119 1.9105 2.8000 -0.8895 0.0200 BUMP OD2_87 CB_119 2.4042 2.8000 -0.3958 0.0200 BUMP OD2_87 CG_119 2.2121 2.3000 -0.0879 0.0200 BUMP OD2_87 OD2_119 3.2011 3.3000 -0.0989 0.0200 BUMP CG_70 CD_125 2.3401 3.3000 -0.9599 0.0200 BUMP CD_70 CD_125 2.3942 3.0000 -0.6058 0.0200 BUMP CA_68 NE_125 1.9117 3.0000 -1.0883 0.0200 BUMP C_68 NE_125 2.1129 2.5000 -0.3871 0.0200 BUMP O_68 NE_125 2.5265 2.7000 -0.1735 0.0200 BUMP N_69 NE_125 2.5096 3.0000 -0.4904 0.0200 BUMP CD_70 NE_125 2.5744 3.3000 -0.7256 0.0200 BUMP CA_68 CZ_125 1.2993 3.3000 -2.0007 0.0200 BUMP C_68 CZ_125 1.3517 2.8000 -1.4483 0.0200 BUMP O_68 CZ_125 1.6582 3.0000 -1.3418 0.0200 BUMP N_69 CZ_125 2.1368 3.3000 -1.1632 0.0200 BUMP CA_69 CZ_125 2.7978 3.3000 -0.5022 0.0200 BUMP C_69 CZ_125 2.7372 3.0000 -0.2628 0.0200 BUMP N_70 CZ_125 2.1679 3.3000 -1.1321 0.0200 BUMP CD_70 CZ_125 2.4319 3.0000 -0.5681 0.0200 BUMP C_68 NH1_125 2.4209 2.5000 -0.0791 0.0200 BUMP O_68 NH1_125 2.0766 2.7000 -0.6234 0.0200 BUMP N_69 NH1_125 1.5864 3.0000 -1.4136 0.0200 BUMP CA_69 NH1_125 1.8053 3.0000 -1.1947 0.0200 BUMP C_69 NH1_125 1.6324 2.7000 -1.0676 0.0200 BUMP N_70 NH1_125 2.8205 3.0000 -0.1795 0.0200 BUMP CG_70 NH1_125 1.3744 3.0000 -1.6256 0.0200 BUMP CD_70 NH1_125 2.1693 3.0000 -0.8307 0.0200 BUMP CA_68 NH2_125 0.8150 3.0000 -2.1850 0.0200 BUMP C_68 NH2_125 0.7286 2.5000 -1.7714 0.0200 BUMP O_68 NH2_125 2.7373 3.0000 -0.2627 0.0200 BUMP CB_68 NH2_125 1.6140 2.7000 -1.0860 0.0200 BUMP N_69 NH2_125 2.2944 3.0000 -0.7056 0.0200 BUMP CA_69 NH2_125 2.4484 2.8000 -0.3516 0.0200 BUMP O_67 CA_126 3.0520 3.3000 -0.2480 0.0200 BUMP CB_109 CD_128 3.0567 3.3000 -0.2433 0.0200 BUMP CG2_109 CD_128 1.8719 3.0000 -1.1281 0.0200 BUMP CB_109 NE_128 1.6289 3.0000 -1.3711 0.0200 BUMP CG2_109 NE_128 2.3049 3.3000 -0.9951 0.0200 BUMP CA_109 CZ_128 1.7559 3.3000 -1.5441 0.0200 BUMP CB_109 CZ_128 1.7861 3.3000 -1.5139 0.0200 BUMP CG2_109 CZ_128 2.7607 3.0000 -0.2393 0.0200 BUMP NH2_112 CZ_128 2.9240 3.0000 -0.0760 0.0200 BUMP CA_109 NH1_128 2.8084 3.0000 -0.1916 0.0200 BUMP CB_109 NH1_128 2.7106 3.0000 -0.2894 0.0200 BUMP CZ_112 NH1_128 2.1506 2.7000 -0.5494 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.5912 3.0000 -1.4088 0.0200 BUMP CA_109 NH2_128 2.1679 3.0000 -0.8321 0.0200 BUMP C_109 NH2_128 2.2522 2.5000 -0.2478 0.0200 BUMP O_109 NH2_128 1.7123 3.0000 -1.2877 0.0200 BUMP CB_109 NH2_128 1.5626 3.0000 -1.4374 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3812 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8178 2.4950 0.3228 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2412 -2.5890 0.3478 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 134. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.769 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 15.297; Restrained GooF = 78.200 for 3202 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.16909 0.50756 -0.027 OSF 2 0.00000 3.00214 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.019 Maximum = 0.081 for rotY N_1 Max. shift = 0.021 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 3 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8111 before cycle 3 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 3.1688 3.3000 -0.1312 0.0200 BUMP CG_7 CB_47 3.0644 3.3000 -0.2356 0.0200 BUMP CD_7 CB_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5796 2.8000 -0.2204 0.0200 BUMP OH_23 CZ_68 1.7648 2.5000 -0.7352 0.0200 BUMP OH_23 NH2_68 2.7230 2.8000 -0.0770 0.0200 BUMP O_69 C_70 3.1983 3.3000 -0.1017 0.0200 BUMP CA_2 CG_73 2.4776 3.3000 -0.8224 0.0200 BUMP C_2 CG_73 1.9692 2.8000 -0.8308 0.0200 BUMP O_2 CG_73 2.9440 3.3000 -0.3560 0.0200 BUMP CB_2 CG_73 2.8497 3.3000 -0.4503 0.0200 BUMP CG1_2 CG_73 2.3537 3.3000 -0.9463 0.0200 BUMP C_2 CD_73 1.5859 2.8000 -1.2141 0.0200 BUMP O_2 CD_73 2.8056 3.0000 -0.1944 0.0200 BUMP N_3 CD_73 2.6937 3.3000 -0.6063 0.0200 BUMP CA_3 CD_73 2.4166 3.3000 -0.8834 0.0200 BUMP C_3 CD_73 2.8181 3.0000 -0.1819 0.0200 BUMP N_4 CD_73 1.5212 3.0000 -1.4788 0.0200 BUMP C_2 NE_73 1.1940 2.5000 -1.3060 0.0200 BUMP O_2 NE_73 1.6735 2.7000 -1.0265 0.0200 BUMP N_3 NE_73 1.6011 3.0000 -1.3989 0.0200 BUMP CA_3 NE_73 2.2105 3.0000 -0.7895 0.0200 BUMP C_3 NE_73 2.5945 3.3000 -0.7055 0.0200 BUMP C_2 CZ_73 2.2616 2.8000 -0.5384 0.0200 BUMP O_2 CZ_73 2.3626 3.0000 -0.6374 0.0200 BUMP N_3 CZ_73 1.5708 3.3000 -1.7292 0.0200 BUMP CA_3 CZ_73 2.5619 3.3000 -0.7381 0.0200 BUMP C_3 CZ_73 2.5666 3.3000 -0.7334 0.0200 BUMP CB_3 CZ_73 2.9434 3.3000 -0.3566 0.0200 BUMP CG_3 CZ_73 2.8444 3.0000 -0.1556 0.0200 BUMP N_4 CZ_73 2.6706 2.8000 -0.1294 0.0200 BUMP OE1_7 CZ_73 2.5517 2.7000 -0.1483 0.0200 BUMP N_3 NH1_73 1.9404 3.0000 -1.0596 0.0200 BUMP CA_3 NH1_73 2.1521 3.0000 -0.8479 0.0200 BUMP CB_3 NH1_73 1.8814 3.0000 -1.1186 0.0200 BUMP CG_3 NH1_73 2.4817 3.0000 -0.5183 0.0200 BUMP CD1_3 NH1_73 2.4650 3.0000 -0.5350 0.0200 BUMP CD2_3 NH1_73 2.5611 3.0000 -0.4389 0.0200 BUMP CA_3 NH2_73 2.4182 3.0000 -0.5818 0.0200 BUMP CD_7 NH2_73 1.4061 2.5000 -1.0939 0.0200 BUMP OE1_7 NH2_73 2.7917 3.0000 -0.2083 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7102 3.0000 -0.2898 0.0200 BUMP NH2_5 C_101 1.5651 2.5000 -0.9349 0.0200 BUMP NH2_5 O_101 2.0897 2.7000 -0.6103 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5930 2.8000 -0.2070 0.0200 BUMP CG_79 O_112 3.1088 3.3000 -0.1912 0.0200 BUMP CB_79 CA_113 2.6845 3.3000 -0.6155 0.0200 BUMP CG_79 CA_113 3.1498 3.3000 -0.1502 0.0200 BUMP CB_79 C_113 2.5210 3.3000 -0.7790 0.0200 BUMP CG_79 C_113 2.4931 2.8000 -0.3069 0.0200 BUMP CB_79 O_113 2.2531 2.8000 -0.5469 0.0200 BUMP CG_79 O_113 2.1247 2.5000 -0.3753 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.7398 3.3000 -0.5602 0.0200 BUMP CD1_78 C_116 2.0963 2.8000 -0.7037 0.0200 BUMP CD1_78 O_116 2.7394 3.0000 -0.2606 0.0200 BUMP NH1_45 CE_116 3.1729 3.3000 -0.1271 0.0200 BUMP CG_77 CE_116 2.4497 3.0000 -0.5503 0.0200 BUMP ND2_77 CE_116 2.8078 3.0000 -0.1922 0.0200 BUMP CG_77 NZ_116 2.3108 2.7000 -0.3892 0.0200 BUMP ND2_77 NZ_116 2.7146 3.3000 -0.5854 0.0200 BUMP CD1_78 CA_117 2.4114 2.8000 -0.3886 0.0200 BUMP CB_90 O_117 2.8460 3.3000 -0.4540 0.0200 BUMP CG_87 CB_119 1.9185 2.8000 -0.8815 0.0200 BUMP OD2_87 CB_119 2.3998 2.8000 -0.4002 0.0200 BUMP OD2_87 CG_119 2.1991 2.3000 -0.1009 0.0200 BUMP OD2_87 OD2_119 3.1813 3.3000 -0.1187 0.0200 BUMP CG_70 CD_125 2.3239 3.3000 -0.9761 0.0200 BUMP CD_70 CD_125 2.4096 3.0000 -0.5904 0.0200 BUMP CA_68 NE_125 1.9178 3.0000 -1.0822 0.0200 BUMP C_68 NE_125 2.1007 2.5000 -0.3993 0.0200 BUMP O_68 NE_125 2.5376 2.7000 -0.1624 0.0200 BUMP N_69 NE_125 2.4964 3.0000 -0.5036 0.0200 BUMP CD_70 NE_125 2.5923 3.3000 -0.7077 0.0200 BUMP CA_68 CZ_125 1.3156 3.3000 -1.9844 0.0200 BUMP C_68 CZ_125 1.3402 2.8000 -1.4598 0.0200 BUMP O_68 CZ_125 1.6810 3.0000 -1.3190 0.0200 BUMP N_69 CZ_125 2.1440 3.3000 -1.1560 0.0200 BUMP CA_69 CZ_125 2.8078 3.3000 -0.4922 0.0200 BUMP C_69 CZ_125 2.7405 3.0000 -0.2595 0.0200 BUMP N_70 CZ_125 2.1579 3.3000 -1.1421 0.0200 BUMP CD_70 CZ_125 2.4440 3.0000 -0.5560 0.0200 BUMP C_68 NH1_125 2.4179 2.5000 -0.0821 0.0200 BUMP O_68 NH1_125 2.0990 2.7000 -0.6010 0.0200 BUMP N_69 NH1_125 1.6013 3.0000 -1.3987 0.0200 BUMP CA_69 NH1_125 1.8256 3.0000 -1.1744 0.0200 BUMP C_69 NH1_125 1.6429 2.7000 -1.0571 0.0200 BUMP N_70 NH1_125 2.8065 3.0000 -0.1935 0.0200 BUMP CG_70 NH1_125 1.3642 3.0000 -1.6358 0.0200 BUMP CD_70 NH1_125 2.1904 3.0000 -0.8096 0.0200 BUMP CA_68 NH2_125 0.8406 3.0000 -2.1594 0.0200 BUMP C_68 NH2_125 0.7069 2.5000 -1.7931 0.0200 BUMP O_68 NH2_125 2.7468 3.0000 -0.2532 0.0200 BUMP CB_68 NH2_125 1.6375 2.7000 -1.0625 0.0200 BUMP N_69 NH2_125 2.3014 3.0000 -0.6986 0.0200 BUMP CA_69 NH2_125 2.4302 2.8000 -0.3698 0.0200 BUMP O_67 CA_126 3.0480 3.3000 -0.2520 0.0200 BUMP CB_109 CD_128 3.0407 3.3000 -0.2593 0.0200 BUMP CG2_109 CD_128 1.8761 3.0000 -1.1239 0.0200 BUMP CB_109 NE_128 1.6112 3.0000 -1.3888 0.0200 BUMP CG2_109 NE_128 2.3084 3.3000 -0.9916 0.0200 BUMP CA_109 CZ_128 1.7566 3.3000 -1.5434 0.0200 BUMP CB_109 CZ_128 1.7665 3.3000 -1.5335 0.0200 BUMP CG2_109 CZ_128 2.7592 3.0000 -0.2408 0.0200 BUMP NH2_112 CZ_128 2.9182 3.0000 -0.0818 0.0200 BUMP CA_109 NH1_128 2.7998 3.0000 -0.2002 0.0200 BUMP CB_109 NH1_128 2.6976 3.0000 -0.3024 0.0200 BUMP CZ_112 NH1_128 2.1369 2.7000 -0.5631 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.6077 3.0000 -1.3923 0.0200 BUMP CA_109 NH2_128 2.1650 3.0000 -0.8350 0.0200 BUMP C_109 NH2_128 2.2383 2.5000 -0.2617 0.0200 BUMP O_109 NH2_128 1.7237 3.0000 -1.2763 0.0200 BUMP CB_109 NH2_128 1.5518 3.0000 -1.4482 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3812 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8178 2.4950 0.3228 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 132. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.773 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.636; Restrained GooF = 74.656 for 3200 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.16356 0.49064 -0.011 OSF 2 0.00000 3.00093 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.018 Maximum = 0.086 for rotY N_1 Max. shift = 0.022 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 4 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8114 before cycle 4 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 3.1600 3.3000 -0.1400 0.0200 BUMP CG_7 CB_47 3.0595 3.3000 -0.2405 0.0200 BUMP CD_7 CB_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5781 2.8000 -0.2219 0.0200 BUMP OH_23 CZ_68 1.7619 2.5000 -0.7381 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.1986 3.3000 -0.1014 0.0200 BUMP CA_2 CG_73 2.4687 3.3000 -0.8313 0.0200 BUMP C_2 CG_73 1.9504 2.8000 -0.8496 0.0200 BUMP O_2 CG_73 2.9544 3.3000 -0.3456 0.0200 BUMP CB_2 CG_73 2.8687 3.3000 -0.4313 0.0200 BUMP CG1_2 CG_73 2.3577 3.3000 -0.9423 0.0200 BUMP C_2 CD_73 1.5825 2.8000 -1.2175 0.0200 BUMP O_2 CD_73 2.8072 3.0000 -0.1928 0.0200 BUMP N_3 CD_73 2.6869 3.3000 -0.6131 0.0200 BUMP CA_3 CD_73 2.4165 3.3000 -0.8835 0.0200 BUMP C_3 CD_73 2.8109 3.0000 -0.1891 0.0200 BUMP N_4 CD_73 1.5369 3.0000 -1.4631 0.0200 BUMP C_2 NE_73 1.2020 2.5000 -1.2980 0.0200 BUMP O_2 NE_73 1.6851 2.7000 -1.0149 0.0200 BUMP N_3 NE_73 1.5988 3.0000 -1.4012 0.0200 BUMP CA_3 NE_73 2.2169 3.0000 -0.7831 0.0200 BUMP C_3 NE_73 2.6159 3.3000 -0.6841 0.0200 BUMP C_2 CZ_73 2.2798 2.8000 -0.5202 0.0200 BUMP O_2 CZ_73 2.3842 3.0000 -0.6158 0.0200 BUMP N_3 CZ_73 1.5885 3.3000 -1.7115 0.0200 BUMP CA_3 CZ_73 2.5797 3.3000 -0.7203 0.0200 BUMP C_3 CZ_73 2.5720 3.3000 -0.7280 0.0200 BUMP CB_3 CZ_73 2.9376 3.3000 -0.3623 0.0200 BUMP CG_3 CZ_73 2.8536 3.0000 -0.1464 0.0200 BUMP N_4 CZ_73 2.6524 2.8000 -0.1476 0.0200 BUMP OE1_7 CZ_73 2.5769 2.7000 -0.1231 0.0200 BUMP N_3 NH1_73 1.9614 3.0000 -1.0386 0.0200 BUMP CA_3 NH1_73 2.1644 3.0000 -0.8356 0.0200 BUMP CB_3 NH1_73 1.8793 3.0000 -1.1207 0.0200 BUMP CG_3 NH1_73 2.4674 3.0000 -0.5326 0.0200 BUMP CD1_3 NH1_73 2.4651 3.0000 -0.5349 0.0200 BUMP CD2_3 NH1_73 2.5797 3.0000 -0.4203 0.0200 BUMP CA_3 NH2_73 2.3947 3.0000 -0.6053 0.0200 BUMP CD_7 NH2_73 1.3858 2.5000 -1.1142 0.0200 BUMP OE1_7 NH2_73 2.7888 3.0000 -0.2112 0.0200 BUMP CG_45 ND2_77 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.7171 3.0000 -0.2829 0.0200 BUMP NH2_5 C_101 1.5665 2.5000 -0.9335 0.0200 BUMP NH2_5 O_101 2.0887 2.7000 -0.6113 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5935 2.8000 -0.2065 0.0200 BUMP CG_79 O_112 3.1072 3.3000 -0.1928 0.0200 BUMP CB_79 CA_113 2.6899 3.3000 -0.6101 0.0200 BUMP CG_79 CA_113 3.1407 3.3000 -0.1593 0.0200 BUMP CB_79 C_113 2.5174 3.3000 -0.7826 0.0200 BUMP CG_79 C_113 2.4817 2.8000 -0.3183 0.0200 BUMP CB_79 O_113 2.2492 2.8000 -0.5508 0.0200 BUMP CG_79 O_113 2.1193 2.5000 -0.3807 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.7310 3.3000 -0.5690 0.0200 BUMP CD1_78 C_116 2.0903 2.8000 -0.7097 0.0200 BUMP CD1_78 O_116 2.7472 3.0000 -0.2528 0.0200 BUMP NH1_45 CE_116 3.1615 3.3000 -0.1385 0.0200 BUMP CG_77 CE_116 2.4414 3.0000 -0.5586 0.0200 BUMP ND2_77 CE_116 2.8044 3.0000 -0.1956 0.0200 BUMP CG_77 NZ_116 2.3134 2.7000 -0.3866 0.0200 BUMP ND2_77 NZ_116 2.6974 3.3000 -0.6026 0.0200 BUMP CD1_78 CA_117 2.4060 2.8000 -0.3940 0.0200 BUMP CB_90 O_117 2.8468 3.3000 -0.4532 0.0200 BUMP CG_87 CB_119 1.9254 2.8000 -0.8746 0.0200 BUMP OD2_87 CB_119 2.3942 2.8000 -0.4058 0.0200 BUMP OD2_87 CG_119 2.1857 2.3000 -0.1143 0.0200 BUMP OD2_87 OD2_119 3.1637 3.3000 -0.1363 0.0200 BUMP CG_70 CD_125 2.3095 3.3000 -0.9905 0.0200 BUMP CD_70 CD_125 2.4232 3.0000 -0.5768 0.0200 BUMP CA_68 NE_125 1.9238 3.0000 -1.0762 0.0200 BUMP C_68 NE_125 2.0874 2.5000 -0.4126 0.0200 BUMP O_68 NE_125 2.5510 2.7000 -0.1490 0.0200 BUMP N_69 NE_125 2.4867 3.0000 -0.5133 0.0200 BUMP CD_70 NE_125 2.6085 3.3000 -0.6915 0.0200 BUMP CA_68 CZ_125 1.3310 3.3000 -1.9690 0.0200 BUMP C_68 CZ_125 1.3258 2.8000 -1.4742 0.0200 BUMP O_68 CZ_125 1.7063 3.0000 -1.2937 0.0200 BUMP N_69 CZ_125 2.1553 3.3000 -1.1447 0.0200 BUMP CA_69 CZ_125 2.8226 3.3000 -0.4774 0.0200 BUMP C_69 CZ_125 2.7483 3.0000 -0.2517 0.0200 BUMP N_70 CZ_125 2.1505 3.3000 -1.1495 0.0200 BUMP CD_70 CZ_125 2.4535 3.0000 -0.5465 0.0200 BUMP C_68 NH1_125 2.4111 2.5000 -0.0889 0.0200 BUMP O_68 NH1_125 2.1206 2.7000 -0.5794 0.0200 BUMP N_69 NH1_125 1.6182 3.0000 -1.3818 0.0200 BUMP CA_69 NH1_125 1.8501 3.0000 -1.1499 0.0200 BUMP C_69 NH1_125 1.6579 2.7000 -1.0421 0.0200 BUMP N_70 NH1_125 2.7941 3.0000 -0.2059 0.0200 BUMP CG_70 NH1_125 1.3554 3.0000 -1.6446 0.0200 BUMP CD_70 NH1_125 2.2109 3.0000 -0.7891 0.0200 BUMP CA_68 NH2_125 0.8673 3.0000 -2.1327 0.0200 BUMP C_68 NH2_125 0.6830 2.5000 -1.8170 0.0200 BUMP O_68 NH2_125 2.7537 3.0000 -0.2463 0.0200 BUMP CB_68 NH2_125 1.6651 2.7000 -1.0349 0.0200 BUMP N_69 NH2_125 2.3129 3.0000 -0.6871 0.0200 BUMP CA_69 NH2_125 2.4103 2.8000 -0.3897 0.0200 BUMP O_67 CA_126 3.0437 3.3000 -0.2563 0.0200 BUMP CB_109 CD_128 3.0238 3.3000 -0.2762 0.0200 BUMP CG2_109 CD_128 1.8805 3.0000 -1.1195 0.0200 BUMP CB_109 NE_128 1.5928 3.0000 -1.4072 0.0200 BUMP CG2_109 NE_128 2.3122 3.3000 -0.9878 0.0200 BUMP CA_109 CZ_128 1.7563 3.3000 -1.5437 0.0200 BUMP CB_109 CZ_128 1.7444 3.3000 -1.5556 0.0200 BUMP CG2_109 CZ_128 2.7600 3.0000 -0.2400 0.0200 BUMP NH2_112 CZ_128 2.9112 3.0000 -0.0888 0.0200 BUMP CA_109 NH1_128 2.7893 3.0000 -0.2107 0.0200 BUMP CB_109 NH1_128 2.6860 3.0000 -0.3140 0.0200 BUMP CZ_112 NH1_128 2.1246 2.7000 -0.5754 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.6248 3.0000 -1.3752 0.0200 BUMP CA_109 NH2_128 2.1621 3.0000 -0.8379 0.0200 BUMP C_109 NH2_128 2.2240 2.5000 -0.2760 0.0200 BUMP O_109 NH2_128 1.7342 3.0000 -1.2658 0.0200 BUMP CB_109 NH2_128 1.5390 3.0000 -1.4610 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8178 2.4950 0.3228 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 134. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.765 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.362; Restrained GooF = 73.055 for 3202 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.16114 0.48255 -0.005 OSF 2 0.00000 2.99472 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.017 Maximum = 0.083 for rotY N_1 Max. shift = 0.021 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 5 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8116 before cycle 5 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 3.1515 3.3000 -0.1485 0.0200 BUMP CG_7 CB_47 3.0548 3.3000 -0.2452 0.0200 BUMP CD_7 CB_47 2.7243 2.8000 -0.0757 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5768 2.8000 -0.2232 0.0200 BUMP OH_23 CZ_68 1.7585 2.5000 -0.7415 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.1995 3.3000 -0.1005 0.0200 BUMP CA_2 CG_73 2.4602 3.3000 -0.8398 0.0200 BUMP C_2 CG_73 1.9326 2.8000 -0.8674 0.0200 BUMP O_2 CG_73 2.9654 3.3000 -0.3346 0.0200 BUMP CB_2 CG_73 2.8873 3.3000 -0.4127 0.0200 BUMP CG1_2 CG_73 2.3625 3.3000 -0.9375 0.0200 BUMP C_2 CD_73 1.5811 2.8000 -1.2189 0.0200 BUMP O_2 CD_73 2.8092 3.0000 -0.1908 0.0200 BUMP N_3 CD_73 2.6798 3.3000 -0.6202 0.0200 BUMP CA_3 CD_73 2.4155 3.3000 -0.8845 0.0200 BUMP C_3 CD_73 2.8029 3.0000 -0.1971 0.0200 BUMP N_4 CD_73 1.5534 3.0000 -1.4466 0.0200 BUMP C_2 NE_73 1.2115 2.5000 -1.2885 0.0200 BUMP O_2 NE_73 1.6966 2.7000 -1.0034 0.0200 BUMP N_3 NE_73 1.5956 3.0000 -1.4044 0.0200 BUMP CA_3 NE_73 2.2222 3.0000 -0.7778 0.0200 BUMP C_3 NE_73 2.6372 3.3000 -0.6628 0.0200 BUMP C_2 CZ_73 2.2982 2.8000 -0.5018 0.0200 BUMP O_2 CZ_73 2.4050 3.0000 -0.5950 0.0200 BUMP N_3 CZ_73 1.6047 3.3000 -1.6953 0.0200 BUMP CA_3 CZ_73 2.5962 3.3000 -0.7038 0.0200 BUMP C_3 CZ_73 2.5764 3.3000 -0.7236 0.0200 BUMP CB_3 CZ_73 2.9321 3.3000 -0.3679 0.0200 BUMP CG_3 CZ_73 2.8613 3.0000 -0.1387 0.0200 BUMP N_4 CZ_73 2.6345 2.8000 -0.1655 0.0200 BUMP OE1_7 CZ_73 2.6011 2.7000 -0.0989 0.0200 BUMP N_3 NH1_73 1.9811 3.0000 -1.0189 0.0200 BUMP CA_3 NH1_73 2.1755 3.0000 -0.8245 0.0200 BUMP CB_3 NH1_73 1.8772 3.0000 -1.1228 0.0200 BUMP CG_3 NH1_73 2.4529 3.0000 -0.5471 0.0200 BUMP CD1_3 NH1_73 2.4654 3.0000 -0.5346 0.0200 BUMP CD2_3 NH1_73 2.5973 3.0000 -0.4027 0.0200 BUMP CA_3 NH2_73 2.3714 3.0000 -0.6286 0.0200 BUMP CD_7 NH2_73 1.3656 2.5000 -1.1344 0.0200 BUMP OE1_7 NH2_73 2.7856 3.0000 -0.2144 0.0200 BUMP CG_45 ND2_77 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.7238 3.0000 -0.2762 0.0200 BUMP NH2_5 C_101 1.5683 2.5000 -0.9317 0.0200 BUMP NH2_5 O_101 2.0877 2.7000 -0.6123 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5930 2.8000 -0.2070 0.0200 BUMP CG_79 O_112 3.1059 3.3000 -0.1941 0.0200 BUMP CB_79 CA_113 2.6958 3.3000 -0.6042 0.0200 BUMP CG_79 CA_113 3.1324 3.3000 -0.1676 0.0200 BUMP CB_79 C_113 2.5148 3.3000 -0.7852 0.0200 BUMP CG_79 C_113 2.4715 2.8000 -0.3285 0.0200 BUMP CB_79 O_113 2.2468 2.8000 -0.5532 0.0200 BUMP CG_79 O_113 2.1136 2.5000 -0.3864 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.7226 3.3000 -0.5774 0.0200 BUMP CD1_78 C_116 2.0853 2.8000 -0.7147 0.0200 BUMP CD1_78 O_116 2.7563 3.0000 -0.2437 0.0200 BUMP NH1_45 CE_116 3.1513 3.3000 -0.1487 0.0200 BUMP CG_77 CE_116 2.4347 3.0000 -0.5653 0.0200 BUMP ND2_77 CE_116 2.8020 3.0000 -0.1980 0.0200 BUMP CG_77 NZ_116 2.3173 2.7000 -0.3827 0.0200 BUMP ND2_77 NZ_116 2.6804 3.3000 -0.6196 0.0200 BUMP CD1_78 CA_117 2.4001 2.8000 -0.3999 0.0200 BUMP CB_90 O_117 2.8467 3.3000 -0.4533 0.0200 BUMP CG_87 CB_119 1.9312 2.8000 -0.8688 0.0200 BUMP OD2_87 CB_119 2.3880 2.8000 -0.4120 0.0200 BUMP OD2_87 CG_119 2.1722 2.3000 -0.1278 0.0200 BUMP OD2_87 OD2_119 3.1473 3.3000 -0.1527 0.0200 BUMP CG_70 CD_125 2.2966 3.3000 -1.0034 0.0200 BUMP CD_70 CD_125 2.4366 3.0000 -0.5634 0.0200 BUMP CA_68 NE_125 1.9302 3.0000 -1.0698 0.0200 BUMP C_68 NE_125 2.0742 2.5000 -0.4258 0.0200 BUMP O_68 NE_125 2.5655 2.7000 -0.1345 0.0200 BUMP N_69 NE_125 2.4790 3.0000 -0.5210 0.0200 BUMP CD_70 NE_125 2.6238 3.3000 -0.6762 0.0200 BUMP CA_68 CZ_125 1.3460 3.3000 -1.9540 0.0200 BUMP C_68 CZ_125 1.3106 2.8000 -1.4894 0.0200 BUMP O_68 CZ_125 1.7325 3.0000 -1.2675 0.0200 BUMP N_69 CZ_125 2.1681 3.3000 -1.1319 0.0200 BUMP CA_69 CZ_125 2.8393 3.3000 -0.4607 0.0200 BUMP C_69 CZ_125 2.7579 3.0000 -0.2421 0.0200 BUMP N_70 CZ_125 2.1452 3.3000 -1.1548 0.0200 BUMP CD_70 CZ_125 2.4621 3.0000 -0.5379 0.0200 BUMP C_68 NH1_125 2.4032 2.5000 -0.0968 0.0200 BUMP O_68 NH1_125 2.1421 2.7000 -0.5579 0.0200 BUMP N_69 NH1_125 1.6359 3.0000 -1.3641 0.0200 BUMP CA_69 NH1_125 1.8759 3.0000 -1.1241 0.0200 BUMP C_69 NH1_125 1.6744 2.7000 -1.0256 0.0200 BUMP N_70 NH1_125 2.7824 3.0000 -0.2176 0.0200 BUMP CG_70 NH1_125 1.3476 3.0000 -1.6524 0.0200 BUMP CD_70 NH1_125 2.2305 3.0000 -0.7695 0.0200 BUMP CA_68 NH2_125 0.8943 3.0000 -2.1057 0.0200 BUMP C_68 NH2_125 0.6593 2.5000 -1.8407 0.0200 BUMP O_68 NH2_125 2.7591 3.0000 -0.2409 0.0200 BUMP CB_68 NH2_125 1.6938 2.7000 -1.0062 0.0200 BUMP N_69 NH2_125 2.3263 3.0000 -0.6737 0.0200 BUMP CA_69 NH2_125 2.3910 2.8000 -0.4090 0.0200 BUMP O_67 CA_126 3.0402 3.3000 -0.2598 0.0200 BUMP CB_109 CD_128 3.0081 3.3000 -0.2919 0.0200 BUMP CG2_109 CD_128 1.8854 3.0000 -1.1146 0.0200 BUMP CB_109 NE_128 1.5754 3.0000 -1.4246 0.0200 BUMP CG2_109 NE_128 2.3163 3.3000 -0.9837 0.0200 BUMP CA_109 CZ_128 1.7562 3.3000 -1.5438 0.0200 BUMP CB_109 CZ_128 1.7233 3.3000 -1.5767 0.0200 BUMP CG2_109 CZ_128 2.7611 3.0000 -0.2389 0.0200 BUMP NH2_112 CZ_128 2.9050 3.0000 -0.0950 0.0200 BUMP CA_109 NH1_128 2.7794 3.0000 -0.2206 0.0200 BUMP CB_109 NH1_128 2.6753 3.0000 -0.3247 0.0200 BUMP CZ_112 NH1_128 2.1129 2.7000 -0.5871 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.6417 3.0000 -1.3583 0.0200 BUMP CA_109 NH2_128 2.1597 3.0000 -0.8403 0.0200 BUMP C_109 NH2_128 2.2108 2.5000 -0.2892 0.0200 BUMP O_109 NH2_128 1.7446 3.0000 -1.2554 0.0200 BUMP CB_109 NH2_128 1.5271 3.0000 -1.4729 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8178 2.4950 0.3228 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2412 -2.5890 0.3478 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 134. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.763 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.240; Restrained GooF = 72.250 for 3202 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.16010 0.47854 -0.002 OSF 2 0.00000 2.98943 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.016 Maximum = 0.077 for rotY N_1 Max. shift = 0.021 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 6 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8117 before cycle 6 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 3.1441 3.3000 -0.1559 0.0200 BUMP CG_7 CB_47 3.0507 3.3000 -0.2493 0.0200 BUMP CD_7 CB_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5749 2.8000 -0.2251 0.0200 BUMP OH_23 CZ_68 1.7547 2.5000 -0.7453 0.0200 BUMP OH_23 NH2_68 2.7230 2.8000 -0.0770 0.0200 BUMP O_69 C_70 3.2005 3.3000 -0.0995 0.0200 BUMP CA_2 CG_73 2.4525 3.3000 -0.8475 0.0200 BUMP C_2 CG_73 1.9163 2.8000 -0.8837 0.0200 BUMP O_2 CG_73 2.9760 3.3000 -0.3240 0.0200 BUMP CB_2 CG_73 2.9049 3.3000 -0.3951 0.0200 BUMP CG1_2 CG_73 2.3674 3.3000 -0.9326 0.0200 BUMP C_2 CD_73 1.5801 2.8000 -1.2199 0.0200 BUMP O_2 CD_73 2.8111 3.0000 -0.1889 0.0200 BUMP N_3 CD_73 2.6731 3.3000 -0.6269 0.0200 BUMP CA_3 CD_73 2.4144 3.3000 -0.8856 0.0200 BUMP C_3 CD_73 2.7953 3.0000 -0.2047 0.0200 BUMP N_4 CD_73 1.5691 3.0000 -1.4309 0.0200 BUMP C_2 NE_73 1.2208 2.5000 -1.2792 0.0200 BUMP O_2 NE_73 1.7075 2.7000 -0.9925 0.0200 BUMP N_3 NE_73 1.5928 3.0000 -1.4072 0.0200 BUMP CA_3 NE_73 2.2270 3.0000 -0.7730 0.0200 BUMP C_3 NE_73 2.6575 3.3000 -0.6425 0.0200 BUMP C_2 CZ_73 2.3157 2.8000 -0.4843 0.0200 BUMP O_2 CZ_73 2.4247 3.0000 -0.5753 0.0200 BUMP N_3 CZ_73 1.6198 3.3000 -1.6802 0.0200 BUMP CA_3 CZ_73 2.6115 3.3000 -0.6885 0.0200 BUMP C_3 CZ_73 2.5802 3.3000 -0.7198 0.0200 BUMP CB_3 CZ_73 2.9267 3.3000 -0.3733 0.0200 BUMP CG_3 CZ_73 2.8687 3.0000 -0.1313 0.0200 BUMP N_4 CZ_73 2.6177 2.8000 -0.1823 0.0200 BUMP OE1_7 CZ_73 2.6237 2.7000 -0.0763 0.0200 BUMP N_3 NH1_73 1.9992 3.0000 -1.0008 0.0200 BUMP CA_3 NH1_73 2.1855 3.0000 -0.8145 0.0200 BUMP CB_3 NH1_73 1.8750 3.0000 -1.1250 0.0200 BUMP CG_3 NH1_73 2.4390 3.0000 -0.5610 0.0200 BUMP CD1_3 NH1_73 2.4656 3.0000 -0.5344 0.0200 BUMP CD2_3 NH1_73 2.6138 3.0000 -0.3862 0.0200 BUMP CA_3 NH2_73 2.3496 3.0000 -0.6504 0.0200 BUMP CD_7 NH2_73 1.3469 2.5000 -1.1531 0.0200 BUMP OE1_7 NH2_73 2.7819 3.0000 -0.2181 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7303 3.0000 -0.2697 0.0200 BUMP NH2_5 C_101 1.5699 2.5000 -0.9301 0.0200 BUMP NH2_5 O_101 2.0864 2.7000 -0.6136 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5917 2.8000 -0.2083 0.0200 BUMP CG_79 O_112 3.1046 3.3000 -0.1954 0.0200 BUMP CB_79 CA_113 2.7020 3.3000 -0.5980 0.0200 BUMP CG_79 CA_113 3.1247 3.3000 -0.1753 0.0200 BUMP CB_79 C_113 2.5138 3.3000 -0.7862 0.0200 BUMP CG_79 C_113 2.4627 2.8000 -0.3373 0.0200 BUMP CB_79 O_113 2.2465 2.8000 -0.5535 0.0200 BUMP CG_79 O_113 2.1076 2.5000 -0.3924 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.7148 3.3000 -0.5852 0.0200 BUMP CD1_78 C_116 2.0815 2.8000 -0.7185 0.0200 BUMP CD1_78 O_116 2.7661 3.0000 -0.2339 0.0200 BUMP NH1_45 CE_116 3.1419 3.3000 -0.1581 0.0200 BUMP CG_77 CE_116 2.4292 3.0000 -0.5708 0.0200 BUMP ND2_77 CE_116 2.8001 3.0000 -0.1999 0.0200 BUMP CG_77 NZ_116 2.3219 2.7000 -0.3781 0.0200 BUMP ND2_77 NZ_116 2.6635 3.3000 -0.6365 0.0200 BUMP CD1_78 CA_117 2.3942 2.8000 -0.4058 0.0200 BUMP CB_90 O_117 2.8461 3.3000 -0.4539 0.0200 BUMP CG_87 CB_119 1.9366 2.8000 -0.8634 0.0200 BUMP OD2_87 CB_119 2.3816 2.8000 -0.4184 0.0200 BUMP OD2_87 CG_119 2.1590 2.3000 -0.1410 0.0200 BUMP OD2_87 OD2_119 3.1323 3.3000 -0.1677 0.0200 BUMP CG_70 CD_125 2.2849 3.3000 -1.0151 0.0200 BUMP CD_70 CD_125 2.4496 3.0000 -0.5504 0.0200 BUMP CA_68 NE_125 1.9366 3.0000 -1.0634 0.0200 BUMP C_68 NE_125 2.0616 2.5000 -0.4384 0.0200 BUMP O_68 NE_125 2.5797 2.7000 -0.1203 0.0200 BUMP N_69 NE_125 2.4722 3.0000 -0.5278 0.0200 BUMP CD_70 NE_125 2.6385 3.3000 -0.6615 0.0200 BUMP CA_68 CZ_125 1.3607 3.3000 -1.9393 0.0200 BUMP C_68 CZ_125 1.2964 2.8000 -1.5036 0.0200 BUMP O_68 CZ_125 1.7576 3.0000 -1.2424 0.0200 BUMP N_69 CZ_125 2.1811 3.3000 -1.1189 0.0200 BUMP CA_69 CZ_125 2.8559 3.3000 -0.4441 0.0200 BUMP C_69 CZ_125 2.7682 3.0000 -0.2318 0.0200 BUMP N_70 CZ_125 2.1408 3.3000 -1.1592 0.0200 BUMP CD_70 CZ_125 2.4705 3.0000 -0.5295 0.0200 BUMP C_68 NH1_125 2.3958 2.5000 -0.1042 0.0200 BUMP O_68 NH1_125 2.1629 2.7000 -0.5371 0.0200 BUMP N_69 NH1_125 1.6534 3.0000 -1.3466 0.0200 BUMP CA_69 NH1_125 1.9013 3.0000 -1.0987 0.0200 BUMP C_69 NH1_125 1.6915 2.7000 -1.0085 0.0200 BUMP N_70 NH1_125 2.7718 3.0000 -0.2282 0.0200 BUMP CG_70 NH1_125 1.3410 3.0000 -1.6590 0.0200 BUMP CD_70 NH1_125 2.2495 3.0000 -0.7505 0.0200 BUMP CA_68 NH2_125 0.9208 3.0000 -2.0792 0.0200 BUMP C_68 NH2_125 0.6366 2.5000 -1.8634 0.0200 BUMP O_68 NH2_125 2.7644 3.0000 -0.2356 0.0200 BUMP CB_68 NH2_125 1.7221 2.7000 -0.9779 0.0200 BUMP N_69 NH2_125 2.3403 3.0000 -0.6597 0.0200 BUMP CA_69 NH2_125 2.3723 2.8000 -0.4277 0.0200 BUMP O_67 CA_126 3.0369 3.3000 -0.2631 0.0200 BUMP CB_109 CD_128 2.9934 3.3000 -0.3066 0.0200 BUMP CG2_109 CD_128 1.8902 3.0000 -1.1098 0.0200 BUMP CB_109 NE_128 1.5592 3.0000 -1.4408 0.0200 BUMP CG2_109 NE_128 2.3203 3.3000 -0.9797 0.0200 BUMP CA_109 CZ_128 1.7568 3.3000 -1.5432 0.0200 BUMP CB_109 CZ_128 1.7038 3.3000 -1.5962 0.0200 BUMP CG2_109 CZ_128 2.7618 3.0000 -0.2382 0.0200 BUMP NH2_112 CZ_128 2.8994 3.0000 -0.1006 0.0200 BUMP CA_109 NH1_128 2.7706 3.0000 -0.2294 0.0200 BUMP CB_109 NH1_128 2.6644 3.0000 -0.3356 0.0200 BUMP CZ_112 NH1_128 2.1015 2.7000 -0.5985 0.0200 BUMP NH2_112 NH1_128 2.9131 3.0000 -0.0869 0.0200 BUMP CG_128 NH1_128 1.6581 3.0000 -1.3419 0.0200 BUMP CA_109 NH2_128 2.1578 3.0000 -0.8422 0.0200 BUMP C_109 NH2_128 2.1983 2.5000 -0.3017 0.0200 BUMP O_109 NH2_128 1.7553 3.0000 -1.2447 0.0200 BUMP CB_109 NH2_128 1.5165 3.0000 -1.4835 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 133. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.764 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.188; Restrained GooF = 71.809 for 3201 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15960 0.47562 -0.001 OSF 2 0.00000 2.97977 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.015 Maximum = 0.070 for rotY N_1 Max. shift = 0.019 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 7 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8117 before cycle 7 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 3.1378 3.3000 -0.1622 0.0200 BUMP CG_7 CB_47 3.0471 3.3000 -0.2529 0.0200 BUMP CD_7 CB_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5726 2.8000 -0.2274 0.0200 BUMP OH_23 CZ_68 1.7503 2.5000 -0.7497 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.2022 3.3000 -0.0978 0.0200 BUMP CA_2 CG_73 2.4460 3.3000 -0.8540 0.0200 BUMP C_2 CG_73 1.9016 2.8000 -0.8984 0.0200 BUMP O_2 CG_73 2.9861 3.3000 -0.3139 0.0200 BUMP CB_2 CG_73 2.9211 3.3000 -0.3789 0.0200 BUMP CG1_2 CG_73 2.3720 3.3000 -0.9280 0.0200 BUMP C_2 CD_73 1.5797 2.8000 -1.2203 0.0200 BUMP O_2 CD_73 2.8128 3.0000 -0.1872 0.0200 BUMP N_3 CD_73 2.6673 3.3000 -0.6327 0.0200 BUMP CA_3 CD_73 2.4135 3.3000 -0.8865 0.0200 BUMP C_3 CD_73 2.7880 3.0000 -0.2120 0.0200 BUMP N_4 CD_73 1.5836 3.0000 -1.4164 0.0200 BUMP C_2 NE_73 1.2304 2.5000 -1.2696 0.0200 BUMP O_2 NE_73 1.7173 2.7000 -0.9827 0.0200 BUMP N_3 NE_73 1.5901 3.0000 -1.4099 0.0200 BUMP CA_3 NE_73 2.2312 3.0000 -0.7688 0.0200 BUMP C_3 NE_73 2.6759 3.3000 -0.6241 0.0200 BUMP C_2 CZ_73 2.3320 2.8000 -0.4680 0.0200 BUMP O_2 CZ_73 2.4426 3.0000 -0.5574 0.0200 BUMP N_3 CZ_73 1.6337 3.3000 -1.6663 0.0200 BUMP CA_3 CZ_73 2.6252 3.3000 -0.6748 0.0200 BUMP C_3 CZ_73 2.5840 3.3000 -0.7160 0.0200 BUMP CB_3 CZ_73 2.9220 3.3000 -0.3780 0.0200 BUMP CG_3 CZ_73 2.8750 3.0000 -0.1250 0.0200 BUMP N_4 CZ_73 2.6024 2.8000 -0.1976 0.0200 BUMP OE1_7 CZ_73 2.0155 3.0000 -0.9845 0.0200 BUMP CA_3 NH1_73 2.1946 3.0000 -0.8054 0.0200 BUMP CB_3 NH1_73 1.8731 3.0000 -1.1269 0.0200 BUMP CG_3 NH1_73 2.4265 3.0000 -0.5735 0.0200 BUMP CD1_3 NH1_73 2.4662 3.0000 -0.5338 0.0200 BUMP CD2_3 NH1_73 2.6289 3.0000 -0.3711 0.0200 BUMP CA_3 NH2_73 2.3297 3.0000 -0.6703 0.0200 BUMP CD_7 NH2_73 1.3297 2.5000 -1.1703 0.0200 BUMP OE1_7 NH2_73 2.7781 3.0000 -0.2219 0.0200 BUMP CG_45 ND2_77 2.6319 2.8000 -0.1681 0.0200 BUMP O_88 C_89 2.7365 3.0000 -0.2635 0.0200 BUMP NH2_5 C_101 1.5718 2.5000 -0.9282 0.0200 BUMP NH2_5 O_101 2.0851 2.7000 -0.6149 0.0200 BUMP NH2_45 ND2_106 2.8901 3.0000 -0.1099 0.0200 BUMP CG1_109 N_110 2.5897 2.8000 -0.2103 0.0200 BUMP CG_79 O_112 3.1035 3.3000 -0.1965 0.0200 BUMP CB_79 CA_113 2.7084 3.3000 -0.5916 0.0200 BUMP CG_79 CA_113 3.1177 3.3000 -0.1823 0.0200 BUMP CB_79 C_113 2.5132 3.3000 -0.7868 0.0200 BUMP CG_79 C_113 2.4548 2.8000 -0.3452 0.0200 BUMP CB_79 O_113 2.2469 2.8000 -0.5531 0.0200 BUMP CG_79 O_113 2.1010 2.5000 -0.3990 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.7073 3.3000 -0.5927 0.0200 BUMP CD1_78 C_116 2.0784 2.8000 -0.7216 0.0200 BUMP CD1_78 O_116 2.7763 3.0000 -0.2237 0.0200 BUMP NH1_45 CE_116 3.1334 3.3000 -0.1666 0.0200 BUMP CG_77 CE_116 2.4251 3.0000 -0.5749 0.0200 BUMP ND2_77 CE_116 2.7987 3.0000 -0.2013 0.0200 BUMP CG_77 NZ_116 2.3274 2.7000 -0.3726 0.0200 BUMP ND2_77 NZ_116 2.6468 3.3000 -0.6532 0.0200 BUMP CD1_78 CA_117 2.3878 2.8000 -0.4122 0.0200 BUMP CB_90 O_117 2.8447 3.3000 -0.4553 0.0200 BUMP CG_87 CB_119 1.9407 2.8000 -0.8593 0.0200 BUMP OD2_87 CB_119 2.3747 2.8000 -0.4253 0.0200 BUMP OD2_87 CG_119 2.1460 2.3000 -0.1540 0.0200 BUMP OD2_87 OD2_119 3.1179 3.3000 -0.1821 0.0200 BUMP CG_70 CD_125 2.2740 3.3000 -1.0260 0.0200 BUMP CD_70 CD_125 2.4623 3.0000 -0.5377 0.0200 BUMP CA_68 NE_125 1.9436 3.0000 -1.0564 0.0200 BUMP C_68 NE_125 2.0500 2.5000 -0.4500 0.0200 BUMP O_68 NE_125 2.5938 2.7000 -0.1062 0.0200 BUMP N_69 NE_125 2.4660 3.0000 -0.5340 0.0200 BUMP CD_70 NE_125 2.6529 3.3000 -0.6471 0.0200 BUMP CA_68 CZ_125 1.3753 3.3000 -1.9247 0.0200 BUMP C_68 CZ_125 1.2831 2.8000 -1.5169 0.0200 BUMP O_68 CZ_125 1.7819 3.0000 -1.2181 0.0200 BUMP N_69 CZ_125 2.1939 3.3000 -1.1061 0.0200 BUMP CA_69 CZ_125 2.8722 3.3000 -0.4278 0.0200 BUMP C_69 CZ_125 2.7780 3.0000 -0.2220 0.0200 BUMP N_70 CZ_125 2.1370 3.3000 -1.1630 0.0200 BUMP CD_70 CZ_125 2.4789 3.0000 -0.5211 0.0200 BUMP C_68 NH1_125 2.3890 2.5000 -0.1110 0.0200 BUMP O_68 NH1_125 2.1830 2.7000 -0.5170 0.0200 BUMP N_69 NH1_125 1.6708 3.0000 -1.3292 0.0200 BUMP CA_69 NH1_125 1.9260 3.0000 -1.0740 0.0200 BUMP C_69 NH1_125 1.7078 2.7000 -0.9922 0.0200 BUMP N_70 NH1_125 2.7618 3.0000 -0.2382 0.0200 BUMP CG_70 NH1_125 1.3350 3.0000 -1.6650 0.0200 BUMP CD_70 NH1_125 2.2683 3.0000 -0.7317 0.0200 BUMP CA_68 NH2_125 0.9465 3.0000 -2.0535 0.0200 BUMP C_68 NH2_125 0.6155 2.5000 -1.8845 0.0200 BUMP O_68 NH2_125 2.7701 3.0000 -0.2299 0.0200 BUMP CB_68 NH2_125 1.7493 2.7000 -0.9507 0.0200 BUMP N_69 NH2_125 2.3540 3.0000 -0.6460 0.0200 BUMP CA_69 NH2_125 2.3545 2.8000 -0.4455 0.0200 BUMP O_67 CA_126 3.0339 3.3000 -0.2661 0.0200 BUMP CB_109 CD_128 2.9792 3.3000 -0.3208 0.0200 BUMP CG2_109 CD_128 1.8952 3.0000 -1.1048 0.0200 BUMP CB_109 NE_128 1.5442 3.0000 -1.4558 0.0200 BUMP CG2_109 NE_128 2.3244 3.3000 -0.9756 0.0200 BUMP CA_109 CZ_128 1.7587 3.3000 -1.5413 0.0200 BUMP CB_109 CZ_128 1.6866 3.3000 -1.6134 0.0200 BUMP CG2_109 CZ_128 2.7621 3.0000 -0.2379 0.0200 BUMP NH2_112 CZ_128 2.8946 3.0000 -0.1054 0.0200 BUMP CA_109 NH1_128 2.7634 3.0000 -0.2366 0.0200 BUMP CB_109 NH1_128 2.6542 3.0000 -0.3458 0.0200 BUMP CZ_112 NH1_128 2.0910 2.7000 -0.6090 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.6735 3.0000 -1.3265 0.0200 BUMP CA_109 NH2_128 2.1563 3.0000 -0.8437 0.0200 BUMP C_109 NH2_128 2.1866 2.5000 -0.3134 0.0200 BUMP O_109 NH2_128 1.7663 3.0000 -1.2337 0.0200 BUMP CB_109 NH2_128 1.5081 3.0000 -1.4919 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6899 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 133. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.762 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.163; Restrained GooF = 71.506 for 3201 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15939 0.47389 0.000 OSF 2 0.00000 2.97313 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.014 Maximum = 0.063 for rotY N_1 Max. shift = 0.017 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 8 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 8 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 3.1322 3.3000 -0.1678 0.0200 BUMP CG_7 CB_47 3.0439 3.3000 -0.2561 0.0200 BUMP CD_7 CB_47 2.7389 2.8000 -0.0611 0.0200 BUMP CG_7 OG1_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5697 2.8000 -0.2303 0.0200 BUMP OH_23 CZ_68 1.7452 2.5000 -0.7548 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.2034 3.3000 -0.0966 0.0200 BUMP CA_2 CG_73 2.4400 3.3000 -0.8600 0.0200 BUMP C_2 CG_73 1.8884 2.8000 -0.9116 0.0200 BUMP O_2 CG_73 2.9953 3.3000 -0.3047 0.0200 BUMP CB_2 CG_73 2.9357 3.3000 -0.3643 0.0200 BUMP CG1_2 CG_73 2.3764 3.3000 -0.9236 0.0200 BUMP C_2 CD_73 1.5798 2.8000 -1.2202 0.0200 BUMP O_2 CD_73 2.8146 3.0000 -0.1854 0.0200 BUMP N_3 CD_73 2.6619 3.3000 -0.6381 0.0200 BUMP CA_3 CD_73 2.4127 3.3000 -0.8873 0.0200 BUMP C_3 CD_73 2.7816 3.0000 -0.2184 0.0200 BUMP N_4 CD_73 1.5970 3.0000 -1.4030 0.0200 BUMP C_2 NE_73 1.2391 2.5000 -1.2609 0.0200 BUMP O_2 NE_73 1.7265 2.7000 -0.9735 0.0200 BUMP N_3 NE_73 1.5878 3.0000 -1.4122 0.0200 BUMP CA_3 NE_73 2.2350 3.0000 -0.7650 0.0200 BUMP C_3 NE_73 2.6928 3.3000 -0.6072 0.0200 BUMP C_2 CZ_73 2.3470 2.8000 -0.4530 0.0200 BUMP O_2 CZ_73 2.4588 3.0000 -0.5412 0.0200 BUMP N_3 CZ_73 1.6459 3.3000 -1.6541 0.0200 BUMP CA_3 CZ_73 2.6376 3.3000 -0.6624 0.0200 BUMP C_3 CZ_73 2.5871 3.3000 -0.7129 0.0200 BUMP CB_3 CZ_73 2.9174 3.3000 -0.3826 0.0200 BUMP CG_3 CZ_73 2.8807 3.0000 -0.1193 0.0200 BUMP N_4 CZ_73 2.5885 2.8000 -0.2115 0.0200 BUMP OE1_7 CZ_73 2.9292 3.0000 -0.0708 0.0200 BUMP CE_1 NH1_73 2.0304 3.0000 -0.9696 0.0200 BUMP CA_3 NH1_73 2.2028 3.0000 -0.7972 0.0200 BUMP CB_3 NH1_73 1.8715 3.0000 -1.1285 0.0200 BUMP CG_3 NH1_73 2.4151 3.0000 -0.5849 0.0200 BUMP CD1_3 NH1_73 2.4667 3.0000 -0.5333 0.0200 BUMP CD2_3 NH1_73 2.6424 3.0000 -0.3576 0.0200 BUMP CA_3 NH2_73 2.3117 3.0000 -0.6883 0.0200 BUMP CD_7 NH2_73 1.3142 2.5000 -1.1858 0.0200 BUMP OE1_7 NH2_73 2.7742 3.0000 -0.2258 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7421 3.0000 -0.2579 0.0200 BUMP NH2_5 C_101 1.5737 2.5000 -0.9263 0.0200 BUMP NH2_5 O_101 2.0837 2.7000 -0.6163 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5873 2.8000 -0.2127 0.0200 BUMP CG_79 O_112 3.1027 3.3000 -0.1973 0.0200 BUMP CB_79 CA_113 2.7148 3.3000 -0.5852 0.0200 BUMP CG_79 CA_113 3.1115 3.3000 -0.1885 0.0200 BUMP CB_79 C_113 2.5135 3.3000 -0.7865 0.0200 BUMP CG_79 C_113 2.4478 2.8000 -0.3522 0.0200 BUMP CB_79 O_113 2.2481 2.8000 -0.5519 0.0200 BUMP CG_79 O_113 2.0949 2.5000 -0.4051 0.0200 BUMP O_16 NH1_114 3.2087 3.3000 -0.0913 0.0200 BUMP CD1_111 CB_115 2.7004 3.3000 -0.5996 0.0200 BUMP CD1_78 C_116 2.0758 2.8000 -0.7242 0.0200 BUMP CD1_78 O_116 2.7865 3.0000 -0.2135 0.0200 BUMP NH1_45 CE_116 3.1258 3.3000 -0.1742 0.0200 BUMP CG_77 CE_116 2.4217 3.0000 -0.5783 0.0200 BUMP ND2_77 CE_116 2.7979 3.0000 -0.2021 0.0200 BUMP CG_77 NZ_116 2.3333 2.7000 -0.3667 0.0200 BUMP ND2_77 NZ_116 2.6310 3.3000 -0.6690 0.0200 BUMP CD1_78 CA_117 2.3816 2.8000 -0.4184 0.0200 BUMP CB_90 O_117 3.2321 3.3000 -0.0679 0.0200 BUMP CB_82 CG2_118 2.8434 3.3000 -0.4566 0.0200 BUMP CG_87 CB_119 1.9446 2.8000 -0.8554 0.0200 BUMP OD2_87 CB_119 2.3678 2.8000 -0.4322 0.0200 BUMP OD2_87 CG_119 2.1333 2.3000 -0.1667 0.0200 BUMP OD2_87 OD2_119 3.1042 3.3000 -0.1958 0.0200 BUMP CG_70 CD_125 2.2638 3.3000 -1.0362 0.0200 BUMP CD_70 CD_125 2.4746 3.0000 -0.5254 0.0200 BUMP CA_68 NE_125 1.9502 3.0000 -1.0498 0.0200 BUMP C_68 NE_125 2.0391 2.5000 -0.4609 0.0200 BUMP O_68 NE_125 2.6071 2.7000 -0.0929 0.0200 BUMP N_69 NE_125 2.4604 3.0000 -0.5396 0.0200 BUMP CD_70 NE_125 2.6671 3.3000 -0.6329 0.0200 BUMP CA_68 CZ_125 1.3899 3.3000 -1.9101 0.0200 BUMP C_68 CZ_125 1.2714 2.8000 -1.5286 0.0200 BUMP O_68 CZ_125 1.8051 3.0000 -1.1949 0.0200 BUMP N_69 CZ_125 2.2061 3.3000 -1.0939 0.0200 BUMP CA_69 CZ_125 2.8875 3.3000 -0.4125 0.0200 BUMP C_69 CZ_125 2.7874 3.0000 -0.2126 0.0200 BUMP N_70 CZ_125 2.1335 3.3000 -1.1665 0.0200 BUMP CD_70 CZ_125 2.4873 3.0000 -0.5127 0.0200 BUMP C_68 NH1_125 2.3828 2.5000 -0.1172 0.0200 BUMP O_68 NH1_125 2.2025 2.7000 -0.4976 0.0200 BUMP N_69 NH1_125 1.6874 3.0000 -1.3126 0.0200 BUMP CA_69 NH1_125 1.9495 3.0000 -1.0505 0.0200 BUMP C_69 NH1_125 1.7239 2.7000 -0.9761 0.0200 BUMP N_70 NH1_125 2.7525 3.0000 -0.2475 0.0200 BUMP CG_70 NH1_125 1.3302 3.0000 -1.6698 0.0200 BUMP CD_70 NH1_125 2.2864 3.0000 -0.7136 0.0200 BUMP CA_68 NH2_125 0.9712 3.0000 -2.0288 0.0200 BUMP C_68 NH2_125 0.5965 2.5000 -1.9035 0.0200 BUMP O_68 NH2_125 2.7758 3.0000 -0.2242 0.0200 BUMP CB_68 NH2_125 1.7749 2.7000 -0.9251 0.0200 BUMP N_69 NH2_125 2.3668 3.0000 -0.6332 0.0200 BUMP CA_69 NH2_125 2.3379 2.8000 -0.4621 0.0200 BUMP O_67 CA_126 3.0309 3.3000 -0.2691 0.0200 BUMP CB_109 CD_128 2.9663 3.3000 -0.3337 0.0200 BUMP CG2_109 CD_128 1.8999 3.0000 -1.1001 0.0200 BUMP CB_109 NE_128 1.5307 3.0000 -1.4693 0.0200 BUMP CG2_109 NE_128 2.3285 3.3000 -0.9715 0.0200 BUMP CA_109 CZ_128 1.7611 3.3000 -1.5389 0.0200 BUMP CB_109 CZ_128 1.6713 3.3000 -1.6287 0.0200 BUMP CG2_109 CZ_128 2.7616 3.0000 -0.2384 0.0200 BUMP NH2_112 CZ_128 2.8908 3.0000 -0.1092 0.0200 BUMP CA_109 NH1_128 2.7575 3.0000 -0.2425 0.0200 BUMP CB_109 NH1_128 2.6438 3.0000 -0.3562 0.0200 BUMP CZ_112 NH1_128 2.0805 2.7000 -0.6195 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.6884 3.0000 -1.3116 0.0200 BUMP CA_109 NH2_128 2.1556 3.0000 -0.8444 0.0200 BUMP C_109 NH2_128 2.1761 2.5000 -0.3239 0.0200 BUMP O_109 NH2_128 1.7775 3.0000 -1.2225 0.0200 BUMP CB_109 NH2_128 1.5011 3.0000 -1.4989 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 134. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.757 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.152; Restrained GooF = 71.275 for 3202 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15937 0.47285 0.000 OSF 2 0.00012 2.96840 0.000 SWAT 1 3 0.00000 9.99999 0.000 SWAT 2 Mean shift/esd = 0.013 Maximum = 0.056 for rotY N_1 Max. shift = 0.016 A for CB_70 Largest correlation matrix elements 1.000 SWAT 1 / OSF Least-squares cycle 9 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 9 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 3.1277 3.3000 -0.1723 0.0200 BUMP CG_7 CB_47 3.0407 3.3000 -0.2593 0.0200 BUMP CD_7 CB_47 2.7371 2.8000 -0.0629 0.0200 BUMP CG_7 OG1_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7901 3.0000 -0.2099 0.0200 BUMP CB_50 NH1_61 2.5666 2.8000 -0.2334 0.0200 BUMP OH_23 CZ_68 1.7398 2.5000 -0.7602 0.0200 BUMP OH_23 NH2_68 2.7231 2.8000 -0.0769 0.0200 BUMP O_69 C_70 3.2047 3.3000 -0.0953 0.0200 BUMP CA_2 CG_73 2.4347 3.3000 -0.8653 0.0200 BUMP C_2 CG_73 1.8764 2.8000 -0.9236 0.0200 BUMP O_2 CG_73 3.0033 3.3000 -0.2967 0.0200 BUMP CB_2 CG_73 2.9489 3.3000 -0.3511 0.0200 BUMP CG1_2 CG_73 2.3803 3.3000 -0.9197 0.0200 BUMP C_2 CD_73 1.5797 2.8000 -1.2203 0.0200 BUMP O_2 CD_73 2.8163 3.0000 -0.1837 0.0200 BUMP N_3 CD_73 2.6570 3.3000 -0.6430 0.0200 BUMP CA_3 CD_73 2.4120 3.3000 -0.8880 0.0200 BUMP C_3 CD_73 2.7760 3.0000 -0.2240 0.0200 BUMP N_4 CD_73 1.6091 3.0000 -1.3909 0.0200 BUMP C_2 NE_73 1.2470 2.5000 -1.2530 0.0200 BUMP O_2 NE_73 1.7351 2.7000 -0.9649 0.0200 BUMP N_3 NE_73 1.5862 3.0000 -1.4138 0.0200 BUMP CA_3 NE_73 2.2388 3.0000 -0.7612 0.0200 BUMP C_3 NE_73 2.7080 3.3000 -0.5920 0.0200 BUMP C_2 CZ_73 2.3605 2.8000 -0.4395 0.0200 BUMP O_2 CZ_73 2.4737 3.0000 -0.5263 0.0200 BUMP N_3 CZ_73 1.6576 3.3000 -1.6424 0.0200 BUMP CA_3 CZ_73 2.6490 3.3000 -0.6510 0.0200 BUMP C_3 CZ_73 2.5903 3.3000 -0.7097 0.0200 BUMP CB_3 CZ_73 2.9138 3.3000 -0.3862 0.0200 BUMP CG_3 CZ_73 2.8864 3.0000 -0.1136 0.0200 BUMP N_4 CZ_73 2.5760 2.8000 -0.2240 0.0200 BUMP OE1_7 CZ_73 2.9189 3.0000 -0.0811 0.0200 BUMP CE_1 NH1_73 2.0439 3.0000 -0.9561 0.0200 BUMP CA_3 NH1_73 2.2105 3.0000 -0.7895 0.0200 BUMP CB_3 NH1_73 1.8704 3.0000 -1.1296 0.0200 BUMP CG_3 NH1_73 2.4050 3.0000 -0.5950 0.0200 BUMP CD1_3 NH1_73 2.4674 3.0000 -0.5326 0.0200 BUMP CD2_3 NH1_73 2.6549 3.0000 -0.3451 0.0200 BUMP CA_3 NH2_73 2.2953 3.0000 -0.7047 0.0200 BUMP CD_7 NH2_73 1.3001 2.5000 -1.1999 0.0200 BUMP OE1_7 NH2_73 2.7701 3.0000 -0.2299 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7473 3.0000 -0.2527 0.0200 BUMP NH2_5 C_101 1.5756 2.5000 -0.9244 0.0200 BUMP NH2_5 O_101 2.0820 2.7000 -0.6180 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5848 2.8000 -0.2152 0.0200 BUMP CG_79 O_112 3.1021 3.3000 -0.1979 0.0200 BUMP CB_79 CA_113 2.7212 3.3000 -0.5788 0.0200 BUMP CG_79 CA_113 3.1058 3.3000 -0.1942 0.0200 BUMP CB_79 C_113 2.5141 3.3000 -0.7859 0.0200 BUMP CG_79 C_113 2.4416 2.8000 -0.3584 0.0200 BUMP CB_79 O_113 2.2501 2.8000 -0.5499 0.0200 BUMP CG_79 O_113 2.0886 2.5000 -0.4114 0.0200 BUMP O_16 NH1_114 3.2087 3.3000 -0.0913 0.0200 BUMP CD1_111 CB_115 2.6940 3.3000 -0.6060 0.0200 BUMP CD1_78 C_116 2.0741 2.8000 -0.7259 0.0200 BUMP CD1_78 O_116 2.7963 3.0000 -0.2037 0.0200 BUMP NH1_45 CE_116 3.1190 3.3000 -0.1810 0.0200 BUMP CG_77 CE_116 2.4192 3.0000 -0.5808 0.0200 BUMP ND2_77 CE_116 2.7975 3.0000 -0.2025 0.0200 BUMP CG_77 NZ_116 2.3394 2.7000 -0.3606 0.0200 BUMP ND2_77 NZ_116 2.6155 3.3000 -0.6845 0.0200 BUMP CD1_78 CA_117 2.3755 2.8000 -0.4245 0.0200 BUMP CB_90 O_117 3.2197 3.3000 -0.0803 0.0200 BUMP CB_82 CG2_118 2.8418 3.3000 -0.4582 0.0200 BUMP CG_87 CB_119 1.9480 2.8000 -0.8520 0.0200 BUMP OD2_87 CB_119 2.3606 2.8000 -0.4394 0.0200 BUMP OD2_87 CG_119 2.1211 2.3000 -0.1789 0.0200 BUMP OD2_87 OD2_119 3.0914 3.3000 -0.2086 0.0200 BUMP CG_70 CD_125 2.2541 3.3000 -1.0459 0.0200 BUMP CD_70 CD_125 2.4869 3.0000 -0.5131 0.0200 BUMP CA_68 NE_125 1.9572 3.0000 -1.0428 0.0200 BUMP C_68 NE_125 2.0296 2.5000 -0.4704 0.0200 BUMP O_68 NE_125 2.6201 2.7000 -0.0799 0.0200 BUMP N_69 NE_125 2.4546 3.0000 -0.5454 0.0200 BUMP CD_70 NE_125 2.6808 3.3000 -0.6192 0.0200 BUMP CA_68 CZ_125 1.4041 3.3000 -1.8959 0.0200 BUMP C_68 CZ_125 1.2610 2.8000 -1.5390 0.0200 BUMP O_68 CZ_125 1.8273 3.0000 -1.1727 0.0200 BUMP N_69 CZ_125 2.2178 3.3000 -1.0822 0.0200 BUMP CA_69 CZ_125 2.9019 3.3000 -0.3981 0.0200 BUMP C_69 CZ_125 2.7963 3.0000 -0.2037 0.0200 BUMP N_70 CZ_125 2.1301 3.3000 -1.1699 0.0200 BUMP CD_70 CZ_125 2.4957 3.0000 -0.5043 0.0200 BUMP C_68 NH1_125 2.3780 2.5000 -0.1220 0.0200 BUMP O_68 NH1_125 2.2211 2.7000 -0.4789 0.0200 BUMP N_69 NH1_125 1.7030 3.0000 -1.2970 0.0200 BUMP CA_69 NH1_125 1.9710 3.0000 -1.0290 0.0200 BUMP C_69 NH1_125 1.7388 2.7000 -0.9612 0.0200 BUMP N_70 NH1_125 2.7440 3.0000 -0.2560 0.0200 BUMP CG_70 NH1_125 1.3260 3.0000 -1.6740 0.0200 BUMP CD_70 NH1_125 2.3037 3.0000 -0.6963 0.0200 BUMP CA_68 NH2_125 0.9945 3.0000 -2.0055 0.0200 BUMP C_68 NH2_125 0.5797 2.5000 -1.9203 0.0200 BUMP O_68 NH2_125 2.7819 3.0000 -0.2181 0.0200 BUMP CB_68 NH2_125 1.7989 2.7000 -0.9011 0.0200 BUMP N_69 NH2_125 2.3789 3.0000 -0.6211 0.0200 BUMP CA_69 NH2_125 2.3225 2.8000 -0.4775 0.0200 BUMP O_67 CA_126 3.0287 3.3000 -0.2713 0.0200 BUMP CB_109 CD_128 2.9545 3.3000 -0.3455 0.0200 BUMP CG2_109 CD_128 1.9047 3.0000 -1.0953 0.0200 BUMP CB_109 NE_128 1.5183 3.0000 -1.4817 0.0200 BUMP CG2_109 NE_128 2.3322 3.3000 -0.9678 0.0200 BUMP CA_109 CZ_128 1.7642 3.3000 -1.5358 0.0200 BUMP CB_109 CZ_128 1.6577 3.3000 -1.6423 0.0200 BUMP CG2_109 CZ_128 2.7608 3.0000 -0.2392 0.0200 BUMP NH2_112 CZ_128 2.8877 3.0000 -0.1123 0.0200 BUMP CA_109 NH1_128 2.7529 3.0000 -0.2471 0.0200 BUMP CB_109 NH1_128 2.6338 3.0000 -0.3662 0.0200 BUMP CZ_112 NH1_128 2.0706 2.7000 -0.6294 0.0200 BUMP NH2_112 NH1_128 2.9128 3.0000 -0.0872 0.0200 BUMP CG_128 NH1_128 1.7021 3.0000 -1.2979 0.0200 BUMP CA_109 NH2_128 2.1549 3.0000 -0.8451 0.0200 BUMP C_109 NH2_128 2.1664 2.5000 -0.3336 0.0200 BUMP O_109 NH2_128 1.7887 3.0000 -1.2113 0.0200 BUMP CB_109 NH2_128 1.4958 3.0000 -1.5042 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 136. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.750 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 71.094 for 3204 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15938 0.47145 0.000 OSF 2 0.22204 2.96308 0.075 SWAT 1 3 1111.71472 9.99999 1.481 SWAT 2 Mean shift/esd = 0.185 Maximum = 1.481 for SWAT 2 Max. shift = 0.017 A for NH1_125 Largest correlation matrix elements 0.998 SWAT 1 / OSF Least-squares cycle 10 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8117 before cycle 10 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 3.1289 3.3000 -0.1711 0.0200 BUMP CG_7 CB_47 3.0385 3.3000 -0.2615 0.0200 BUMP CD_7 CB_47 2.7357 2.8000 -0.0643 0.0200 BUMP CG_7 OG1_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5585 2.8000 -0.2415 0.0200 BUMP OH_23 CZ_68 1.7272 2.5000 -0.7728 0.0200 BUMP OH_23 NH2_68 2.7231 2.8000 -0.0769 0.0200 BUMP O_69 C_70 3.2056 3.3000 -0.0944 0.0200 BUMP CA_2 CG_73 2.4328 3.3000 -0.8672 0.0200 BUMP C_2 CG_73 1.8725 2.8000 -0.9275 0.0200 BUMP O_2 CG_73 3.0071 3.3000 -0.2929 0.0200 BUMP CB_2 CG_73 2.9538 3.3000 -0.3462 0.0200 BUMP CG1_2 CG_73 2.3823 3.3000 -0.9177 0.0200 BUMP C_2 CD_73 1.5809 2.8000 -1.2191 0.0200 BUMP O_2 CD_73 2.8170 3.0000 -0.1830 0.0200 BUMP N_3 CD_73 2.6550 3.3000 -0.6450 0.0200 BUMP CA_3 CD_73 2.4110 3.3000 -0.8890 0.0200 BUMP C_3 CD_73 2.7731 3.0000 -0.2269 0.0200 BUMP N_4 CD_73 1.6140 3.0000 -1.3860 0.0200 BUMP C_2 NE_73 1.2510 2.5000 -1.2490 0.0200 BUMP O_2 NE_73 1.7379 2.7000 -0.9621 0.0200 BUMP N_3 NE_73 1.5846 3.0000 -1.4154 0.0200 BUMP CA_3 NE_73 2.2390 3.0000 -0.7610 0.0200 BUMP C_3 NE_73 2.7138 3.3000 -0.5862 0.0200 BUMP C_2 CZ_73 2.3659 2.8000 -0.4341 0.0200 BUMP O_2 CZ_73 2.4789 3.0000 -0.5211 0.0200 BUMP N_3 CZ_73 1.6610 3.3000 -1.6390 0.0200 BUMP CA_3 CZ_73 2.6523 3.3000 -0.6477 0.0200 BUMP C_3 CZ_73 2.5908 3.3000 -0.7092 0.0200 BUMP CB_3 CZ_73 2.9123 3.3000 -0.3877 0.0200 BUMP CG_3 CZ_73 2.8875 3.0000 -0.1125 0.0200 BUMP N_4 CZ_73 2.5713 2.8000 -0.2287 0.0200 BUMP OE1_7 CZ_73 2.9159 3.0000 -0.0841 0.0200 BUMP CE_1 NH1_73 2.0483 3.0000 -0.9517 0.0200 BUMP CA_3 NH1_73 2.2123 3.0000 -0.7877 0.0200 BUMP CB_3 NH1_73 1.8694 3.0000 -1.1306 0.0200 BUMP CG_3 NH1_73 2.4009 3.0000 -0.5991 0.0200 BUMP CD1_3 NH1_73 2.4675 3.0000 -0.5325 0.0200 BUMP CD2_3 NH1_73 2.6590 3.0000 -0.3410 0.0200 BUMP CA_3 NH2_73 2.2891 3.0000 -0.7109 0.0200 BUMP CD_7 NH2_73 1.2948 2.5000 -1.2052 0.0200 BUMP OE1_7 NH2_73 2.7633 3.0000 -0.2367 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7494 3.0000 -0.2506 0.0200 BUMP NH2_5 C_101 1.5765 2.5000 -0.9235 0.0200 BUMP NH2_5 O_101 2.0788 2.7000 -0.6212 0.0200 BUMP NH2_45 ND2_106 2.8902 3.0000 -0.1098 0.0200 BUMP CG1_109 N_110 2.5769 2.8000 -0.2231 0.0200 BUMP CG_79 O_112 3.1019 3.3000 -0.1981 0.0200 BUMP CB_79 CA_113 2.7303 3.3000 -0.5697 0.0200 BUMP CG_79 CA_113 3.1024 3.3000 -0.1976 0.0200 BUMP CB_79 C_113 2.5200 3.3000 -0.7800 0.0200 BUMP CG_79 C_113 2.4405 2.8000 -0.3595 0.0200 BUMP CB_79 O_113 2.2601 2.8000 -0.5399 0.0200 BUMP CG_79 O_113 2.0780 2.5000 -0.4220 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6886 3.3000 -0.6114 0.0200 BUMP CD1_78 C_116 2.0764 2.8000 -0.7236 0.0200 BUMP CD1_78 O_116 2.8108 3.0000 -0.1892 0.0200 BUMP NH1_45 CE_116 3.1158 3.3000 -0.1842 0.0200 BUMP CG_77 CE_116 2.4229 3.0000 -0.5771 0.0200 BUMP ND2_77 CE_116 2.8003 3.0000 -0.1997 0.0200 BUMP CG_77 NZ_116 2.3507 2.7000 -0.3493 0.0200 BUMP ND2_77 NZ_116 2.5987 3.3000 -0.7013 0.0200 BUMP CD1_78 CA_117 2.3660 2.8000 -0.4340 0.0200 BUMP CB_90 O_117 3.2078 3.3000 -0.0922 0.0200 BUMP CB_82 CG2_118 2.8359 3.3000 -0.4641 0.0200 BUMP CG_87 CB_119 1.9466 2.8000 -0.8534 0.0200 BUMP OD2_87 CB_119 2.3494 2.8000 -0.4506 0.0200 BUMP OD2_87 CG_119 2.1074 2.3000 -0.1926 0.0200 BUMP OD2_87 OD2_119 3.0783 3.3000 -0.2217 0.0200 BUMP CG_70 CD_125 2.2441 3.3000 -1.0559 0.0200 BUMP CD_70 CD_125 2.4991 3.0000 -0.5009 0.0200 BUMP CA_68 NE_125 1.9635 3.0000 -1.0365 0.0200 BUMP C_68 NE_125 2.0218 2.5000 -0.4782 0.0200 BUMP O_68 NE_125 2.6304 2.7000 -0.0696 0.0200 BUMP N_69 NE_125 2.4479 3.0000 -0.5521 0.0200 BUMP CD_70 NE_125 2.6950 3.3000 -0.6050 0.0200 BUMP CA_68 CZ_125 1.4184 3.3000 -1.8816 0.0200 BUMP C_68 CZ_125 1.2545 2.8000 -1.5455 0.0200 BUMP O_68 CZ_125 1.8462 3.0000 -1.1538 0.0200 BUMP N_69 CZ_125 2.2263 3.3000 -1.0737 0.0200 BUMP CA_69 CZ_125 2.9122 3.3000 -0.3878 0.0200 BUMP C_69 CZ_125 2.8019 3.0000 -0.1981 0.0200 BUMP N_70 CZ_125 2.1256 3.3000 -1.1744 0.0200 BUMP CD_70 CZ_125 2.5055 3.0000 -0.4945 0.0200 BUMP C_68 NH1_125 2.3764 2.5000 -0.1236 0.0200 BUMP O_68 NH1_125 2.2386 2.7000 -0.4614 0.0200 BUMP N_69 NH1_125 1.7167 3.0000 -1.2833 0.0200 BUMP CA_69 NH1_125 1.9884 3.0000 -1.0116 0.0200 BUMP C_69 NH1_125 1.7503 2.7000 -0.9497 0.0200 BUMP N_70 NH1_125 2.7355 3.0000 -0.2645 0.0200 BUMP CG_70 NH1_125 1.3222 3.0000 -1.6778 0.0200 BUMP CD_70 NH1_125 2.3204 3.0000 -0.6796 0.0200 BUMP CA_68 NH2_125 1.0154 3.0000 -1.9846 0.0200 BUMP C_68 NH2_125 0.5664 2.5000 -1.9336 0.0200 BUMP O_68 NH2_125 2.7896 3.0000 -0.2104 0.0200 BUMP CB_68 NH2_125 1.8188 2.7000 -0.8812 0.0200 BUMP N_69 NH2_125 2.3875 3.0000 -0.6125 0.0200 BUMP CA_69 NH2_125 2.3093 2.8000 -0.4907 0.0200 BUMP O_67 CA_126 3.0259 3.3000 -0.2741 0.0200 BUMP CB_109 CD_128 2.9454 3.3000 -0.3546 0.0200 BUMP CG2_109 CD_128 1.9077 3.0000 -1.0923 0.0200 BUMP CB_109 NE_128 1.5100 3.0000 -1.4900 0.0200 BUMP CG2_109 NE_128 2.3350 3.3000 -0.9650 0.0200 BUMP CA_109 CZ_128 1.7729 3.3000 -1.5271 0.0200 BUMP CB_109 CZ_128 1.6558 3.3000 -1.6442 0.0200 BUMP CG2_109 CZ_128 2.7528 3.0000 -0.2472 0.0200 BUMP NH2_112 CZ_128 2.8890 3.0000 -0.1110 0.0200 BUMP CA_109 NH1_128 2.7576 3.0000 -0.2424 0.0200 BUMP CB_109 NH1_128 2.6194 3.0000 -0.3806 0.0200 BUMP CZ_112 NH1_128 2.0586 2.7000 -0.6414 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.7126 3.0000 -1.2874 0.0200 BUMP CA_109 NH2_128 2.1567 3.0000 -0.8433 0.0200 BUMP C_109 NH2_128 2.1594 2.5000 -0.3406 0.0200 BUMP O_109 NH2_128 1.8036 3.0000 -1.1964 0.0200 BUMP CB_109 NH2_128 1.5014 3.0000 -1.4986 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 137. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.746 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 70.940 for 3205 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15935 0.01245 -0.002 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.012 Maximum = 0.051 for rotY N_1 Max. shift = 0.014 A for CB_70 No correlation matrix elements larger than 0.500 Least-squares cycle 11 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 11 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 3.1252 3.3000 -0.1748 0.0200 BUMP CG_7 CB_47 3.0363 3.3000 -0.2637 0.0200 BUMP CD_7 CB_47 2.7341 2.8000 -0.0659 0.0200 BUMP CG_7 OG1_47 2.7243 2.8000 -0.0757 0.0200 BUMP O_56 C_57 2.7902 3.0000 -0.2098 0.0200 BUMP CB_50 NH1_61 2.5558 2.8000 -0.2442 0.0200 BUMP OH_23 CZ_68 1.7228 2.5000 -0.7772 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.2067 3.3000 -0.0933 0.0200 BUMP CA_2 CG_73 2.4282 3.3000 -0.8718 0.0200 BUMP C_2 CG_73 1.8618 2.8000 -0.9382 0.0200 BUMP O_2 CG_73 3.0141 3.3000 -0.2859 0.0200 BUMP CB_2 CG_73 2.9656 3.3000 -0.3344 0.0200 BUMP CG1_2 CG_73 2.3859 3.3000 -0.9141 0.0200 BUMP C_2 CD_73 1.5806 2.8000 -1.2194 0.0200 BUMP O_2 CD_73 2.8188 3.0000 -0.1812 0.0200 BUMP N_3 CD_73 2.6512 3.3000 -0.6488 0.0200 BUMP CA_3 CD_73 2.4112 3.3000 -0.8888 0.0200 BUMP C_3 CD_73 2.7687 3.0000 -0.2313 0.0200 BUMP N_4 CD_73 1.6246 3.0000 -1.3754 0.0200 BUMP C_2 NE_73 1.2577 2.5000 -1.2423 0.0200 BUMP O_2 NE_73 1.7457 2.7000 -0.9543 0.0200 BUMP N_3 NE_73 1.5838 3.0000 -1.4162 0.0200 BUMP CA_3 NE_73 2.2433 3.0000 -0.7567 0.0200 BUMP C_3 NE_73 2.7275 3.3000 -0.5725 0.0200 BUMP C_2 CZ_73 2.3777 2.8000 -0.4223 0.0200 BUMP O_2 CZ_73 2.4923 3.0000 -0.5077 0.0200 BUMP N_3 CZ_73 1.6720 3.3000 -1.6280 0.0200 BUMP CA_3 CZ_73 2.6632 3.3000 -0.6368 0.0200 BUMP C_3 CZ_73 2.5943 3.3000 -0.7057 0.0200 BUMP CB_3 CZ_73 2.9092 3.3000 -0.3908 0.0200 BUMP CG_3 CZ_73 2.8931 3.0000 -0.1069 0.0200 BUMP N_4 CZ_73 2.5603 2.8000 -0.2397 0.0200 BUMP OE1_7 CZ_73 2.9062 3.0000 -0.0938 0.0200 BUMP CE_1 NH1_73 2.0609 3.0000 -0.9391 0.0200 BUMP CA_3 NH1_73 2.2199 3.0000 -0.7801 0.0200 BUMP CB_3 NH1_73 1.8687 3.0000 -1.1313 0.0200 BUMP CG_3 NH1_73 2.3921 3.0000 -0.6079 0.0200 BUMP CD1_3 NH1_73 2.4682 3.0000 -0.5318 0.0200 BUMP CD2_3 NH1_73 2.6704 3.0000 -0.3296 0.0200 BUMP CA_3 NH2_73 2.2748 3.0000 -0.7252 0.0200 BUMP CD_7 NH2_73 1.2827 2.5000 -1.2173 0.0200 BUMP OE1_7 NH2_73 2.7602 3.0000 -0.2398 0.0200 BUMP CG_45 ND2_77 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.7541 3.0000 -0.2459 0.0200 BUMP NH2_5 C_101 1.5785 2.5000 -0.9215 0.0200 BUMP NH2_5 O_101 2.0778 2.7000 -0.6222 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5756 2.8000 -0.2244 0.0200 BUMP CG_79 O_112 3.1012 3.3000 -0.1988 0.0200 BUMP CB_79 CA_113 2.7359 3.3000 -0.5641 0.0200 BUMP CG_79 CA_113 3.0971 3.3000 -0.2029 0.0200 BUMP CB_79 C_113 2.5203 3.3000 -0.7797 0.0200 BUMP CG_79 C_113 2.4345 2.8000 -0.3655 0.0200 BUMP CB_79 O_113 2.2612 2.8000 -0.5388 0.0200 BUMP CG_79 O_113 2.0732 2.5000 -0.4268 0.0200 BUMP O_16 NH1_114 3.2087 3.3000 -0.0913 0.0200 BUMP CD1_111 CB_115 2.6828 3.3000 -0.6172 0.0200 BUMP CD1_78 C_116 2.0744 2.8000 -0.7256 0.0200 BUMP CD1_78 O_116 2.8191 3.0000 -0.1809 0.0200 BUMP NH1_45 CE_116 3.1095 3.3000 -0.1905 0.0200 BUMP CG_77 CE_116 2.4204 3.0000 -0.5796 0.0200 BUMP ND2_77 CE_116 2.7995 3.0000 -0.2005 0.0200 BUMP CG_77 NZ_116 2.3556 2.7000 -0.3444 0.0200 BUMP ND2_77 NZ_116 2.5851 3.3000 -0.7149 0.0200 BUMP CD1_78 CA_117 2.3608 2.8000 -0.4392 0.0200 BUMP CB_90 O_117 3.1968 3.3000 -0.1032 0.0200 BUMP CB_82 CG2_118 2.8350 3.3000 -0.4650 0.0200 BUMP CG_87 CB_119 1.9504 2.8000 -0.8496 0.0200 BUMP OD2_87 CB_119 2.3437 2.8000 -0.4563 0.0200 BUMP OD2_87 CG_119 2.0966 2.3000 -0.2034 0.0200 BUMP OD2_87 OD2_119 3.0666 3.3000 -0.2334 0.0200 BUMP CG_70 CD_125 2.2357 3.3000 -1.0643 0.0200 BUMP CD_70 CD_125 2.5105 3.0000 -0.4895 0.0200 BUMP CA_68 NE_125 1.9700 3.0000 -1.0300 0.0200 BUMP C_68 NE_125 2.0137 2.5000 -0.4863 0.0200 BUMP O_68 NE_125 2.4428 3.0000 -0.5572 0.0200 BUMP CD_70 NE_125 2.7078 3.3000 -0.5922 0.0200 BUMP CA_68 CZ_125 1.4317 3.3000 -1.8683 0.0200 BUMP C_68 CZ_125 1.2465 2.8000 -1.5535 0.0200 BUMP O_68 CZ_125 1.8654 3.0000 -1.1346 0.0200 BUMP N_69 CZ_125 2.2364 3.3000 -1.0636 0.0200 BUMP CA_69 CZ_125 2.9246 3.3000 -0.3754 0.0200 BUMP C_69 CZ_125 2.8096 3.0000 -0.1904 0.0200 BUMP N_70 CZ_125 2.1228 3.3000 -1.1772 0.0200 BUMP CD_70 CZ_125 2.5140 3.0000 -0.4860 0.0200 BUMP C_68 NH1_125 2.3731 2.5000 -0.1269 0.0200 BUMP O_68 NH1_125 2.2555 2.7000 -0.4445 0.0200 BUMP N_69 NH1_125 1.7311 3.0000 -1.2689 0.0200 BUMP CA_69 NH1_125 2.0076 3.0000 -0.9924 0.0200 BUMP C_69 NH1_125 1.7636 2.7000 -0.9364 0.0200 BUMP N_70 NH1_125 2.7279 3.0000 -0.2721 0.0200 BUMP CG_70 NH1_125 1.3189 3.0000 -1.6811 0.0200 BUMP CD_70 NH1_125 2.3366 3.0000 -0.6634 0.0200 BUMP CA_68 NH2_125 1.0364 3.0000 -1.9636 0.0200 BUMP C_68 NH2_125 0.5533 2.5000 -1.9467 0.0200 BUMP O_68 NH2_125 2.7959 3.0000 -0.2041 0.0200 BUMP CB_68 NH2_125 1.8394 2.7000 -0.8606 0.0200 BUMP N_69 NH2_125 2.3977 3.0000 -0.6023 0.0200 BUMP CA_69 NH2_125 2.2963 2.8000 -0.5037 0.0200 BUMP O_67 CA_126 3.0239 3.3000 -0.2761 0.0200 BUMP CB_109 CD_128 2.9348 3.3000 -0.3652 0.0200 BUMP CG2_109 CD_128 1.9124 3.0000 -1.0876 0.0200 BUMP CB_109 NE_128 1.4994 3.0000 -1.5006 0.0200 BUMP CG2_109 NE_128 2.3387 3.3000 -0.9613 0.0200 BUMP CA_109 CZ_128 1.7762 3.3000 -1.5238 0.0200 BUMP CB_109 CZ_128 1.6442 3.3000 -1.6558 0.0200 BUMP CG2_109 CZ_128 2.7520 3.0000 -0.2480 0.0200 BUMP NH2_112 CZ_128 2.8865 3.0000 -0.1135 0.0200 BUMP CA_109 NH1_128 2.7538 3.0000 -0.2462 0.0200 BUMP CB_109 NH1_128 2.6104 3.0000 -0.3896 0.0200 BUMP CZ_112 NH1_128 2.0499 2.7000 -0.6501 0.0200 BUMP NH2_112 NH1_128 2.9128 3.0000 -0.0872 0.0200 BUMP CG_128 NH1_128 1.7252 3.0000 -1.2748 0.0200 BUMP CA_109 NH2_128 2.1568 3.0000 -0.8432 0.0200 BUMP C_109 NH2_128 2.1506 2.5000 -0.3494 0.0200 BUMP O_109 NH2_128 1.8139 3.0000 -1.1861 0.0200 BUMP CB_109 NH2_128 1.4972 3.0000 -1.5028 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 136. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.747 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.150; Restrained GooF = 70.793 for 3204 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15933 0.01243 -0.001 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.011 Maximum = 0.044 for rotY N_1 Max. shift = 0.012 A for CB_70 No correlation matrix elements larger than 0.500 Least-squares cycle 12 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 12 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 3.1222 3.3000 -0.1778 0.0200 BUMP CG_7 CB_47 3.0340 3.3000 -0.2660 0.0200 BUMP CD_7 CB_47 2.7328 2.8000 -0.0672 0.0200 BUMP CG_7 OG1_47 2.7241 2.8000 -0.0759 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5530 2.8000 -0.2470 0.0200 BUMP OH_23 CZ_68 1.7179 2.5000 -0.7821 0.0200 BUMP OH_23 NH2_68 2.7231 2.8000 -0.0769 0.0200 BUMP O_69 C_70 3.2074 3.3000 -0.0926 0.0200 BUMP CA_2 CG_73 2.4241 3.3000 -0.8759 0.0200 BUMP C_2 CG_73 1.8523 2.8000 -0.9477 0.0200 BUMP O_2 CG_73 3.0204 3.3000 -0.2796 0.0200 BUMP CB_2 CG_73 2.9759 3.3000 -0.3241 0.0200 BUMP CG1_2 CG_73 2.3887 3.3000 -0.9113 0.0200 BUMP C_2 CD_73 1.5804 2.8000 -1.2196 0.0200 BUMP O_2 CD_73 2.8201 3.0000 -0.1799 0.0200 BUMP N_3 CD_73 2.6477 3.3000 -0.6523 0.0200 BUMP CA_3 CD_73 2.4114 3.3000 -0.8886 0.0200 BUMP C_3 CD_73 2.7650 3.0000 -0.2350 0.0200 BUMP N_4 CD_73 1.6337 3.0000 -1.3663 0.0200 BUMP C_2 NE_73 1.2635 2.5000 -1.2365 0.0200 BUMP O_2 NE_73 1.7527 2.7000 -0.9473 0.0200 BUMP N_3 NE_73 1.5832 3.0000 -1.4168 0.0200 BUMP CA_3 NE_73 2.2471 3.0000 -0.7529 0.0200 BUMP C_3 NE_73 2.7388 3.3000 -0.5612 0.0200 BUMP C_2 CZ_73 2.3878 2.8000 -0.4122 0.0200 BUMP O_2 CZ_73 2.5038 3.0000 -0.4962 0.0200 BUMP N_3 CZ_73 1.6813 3.3000 -1.6187 0.0200 BUMP CA_3 CZ_73 2.6727 3.3000 -0.6273 0.0200 BUMP C_3 CZ_73 2.5974 3.3000 -0.7026 0.0200 BUMP CB_3 CZ_73 2.9067 3.3000 -0.3933 0.0200 BUMP CG_3 CZ_73 2.8980 3.0000 -0.1020 0.0200 BUMP N_4 CZ_73 2.5510 2.8000 -0.2490 0.0200 BUMP OE1_7 CZ_73 2.8975 3.0000 -0.1025 0.0200 BUMP CE_1 NH1_73 2.0719 3.0000 -0.9281 0.0200 BUMP CA_3 NH1_73 2.2267 3.0000 -0.7733 0.0200 BUMP CB_3 NH1_73 1.8686 3.0000 -1.1314 0.0200 BUMP CG_3 NH1_73 2.3849 3.0000 -0.6151 0.0200 BUMP CD1_3 NH1_73 2.4690 3.0000 -0.5310 0.0200 BUMP CD2_3 NH1_73 2.6804 3.0000 -0.3196 0.0200 BUMP CA_3 NH2_73 2.2621 3.0000 -0.7379 0.0200 BUMP CD_7 NH2_73 1.2722 2.5000 -1.2278 0.0200 BUMP OE1_7 NH2_73 2.7571 3.0000 -0.2429 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7581 3.0000 -0.2419 0.0200 BUMP NH2_5 C_101 1.5803 2.5000 -0.9197 0.0200 BUMP NH2_5 O_101 2.0767 2.7000 -0.6233 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5738 2.8000 -0.2262 0.0200 BUMP CG_79 O_112 3.1007 3.3000 -0.1993 0.0200 BUMP CB_79 CA_113 2.7413 3.3000 -0.5587 0.0200 BUMP CG_79 CA_113 3.0922 3.3000 -0.2078 0.0200 BUMP CB_79 C_113 2.5208 3.3000 -0.7792 0.0200 BUMP CG_79 C_113 2.4294 2.8000 -0.3706 0.0200 BUMP CB_79 O_113 2.2629 2.8000 -0.5371 0.0200 BUMP CG_79 O_113 2.0682 2.5000 -0.4318 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.6775 3.3000 -0.6225 0.0200 BUMP CD1_78 C_116 2.0730 2.8000 -0.7270 0.0200 BUMP CD1_78 O_116 2.8268 3.0000 -0.1732 0.0200 BUMP NH1_45 CE_116 3.1035 3.3000 -0.1965 0.0200 BUMP CG_77 CE_116 2.4182 3.0000 -0.5818 0.0200 BUMP ND2_77 CE_116 2.7991 3.0000 -0.2009 0.0200 BUMP CG_77 NZ_116 2.3606 2.7000 -0.3394 0.0200 BUMP ND2_77 NZ_116 2.9347 3.0000 -0.0653 0.0200 BUMP CD1_78 N_117 2.5724 3.3000 -0.7276 0.0200 BUMP CD1_78 CA_117 2.3561 2.8000 -0.4439 0.0200 BUMP CB_90 O_117 3.1864 3.3000 -0.1136 0.0200 BUMP CB_82 CG2_118 2.8342 3.3000 -0.4658 0.0200 BUMP CG_87 CB_119 1.9537 2.8000 -0.8463 0.0200 BUMP OD2_87 CB_119 2.3384 2.8000 -0.4616 0.0200 BUMP OD2_87 CG_119 2.0868 2.3000 -0.2132 0.0200 BUMP OD2_87 OD2_119 3.0557 3.3000 -0.2443 0.0200 BUMP CG_70 CD_125 2.2275 3.3000 -1.0725 0.0200 BUMP CD_70 CD_125 2.5214 3.0000 -0.4786 0.0200 BUMP CA_68 NE_125 1.9763 3.0000 -1.0237 0.0200 BUMP C_68 NE_125 2.0069 2.5000 -0.4931 0.0200 BUMP O_68 NE_125 2.4377 3.0000 -0.5623 0.0200 BUMP CD_70 NE_125 2.7203 3.3000 -0.5797 0.0200 BUMP CA_68 CZ_125 1.4446 3.3000 -1.8554 0.0200 BUMP C_68 CZ_125 1.2402 2.8000 -1.5598 0.0200 BUMP O_68 CZ_125 1.8829 3.0000 -1.1171 0.0200 BUMP N_69 CZ_125 2.2453 3.3000 -1.0547 0.0200 BUMP CA_69 CZ_125 2.9351 3.3000 -0.3649 0.0200 BUMP C_69 CZ_125 2.8157 3.0000 -0.1843 0.0200 BUMP N_70 CZ_125 2.1199 3.3000 -1.1801 0.0200 BUMP CD_70 CZ_125 2.5224 3.0000 -0.4776 0.0200 BUMP C_68 NH1_125 2.3710 2.5000 -0.1290 0.0200 BUMP O_68 NH1_125 2.2713 2.7000 -0.4287 0.0200 BUMP N_69 NH1_125 1.7442 3.0000 -1.2558 0.0200 BUMP CA_69 NH1_125 2.0243 3.0000 -0.9757 0.0200 BUMP C_69 NH1_125 1.7751 2.7000 -0.9249 0.0200 BUMP N_70 NH1_125 2.7209 3.0000 -0.2791 0.0200 BUMP CG_70 NH1_125 1.3164 3.0000 -1.6836 0.0200 BUMP CD_70 NH1_125 2.3515 3.0000 -0.6485 0.0200 BUMP CA_68 NH2_125 1.0554 3.0000 -1.9446 0.0200 BUMP C_68 NH2_125 0.5420 2.5000 -1.9580 0.0200 BUMP O_68 NH2_125 2.8024 3.0000 -0.1976 0.0200 BUMP CB_68 NH2_125 1.8581 2.7000 -0.8419 0.0200 BUMP N_69 NH2_125 2.4067 3.0000 -0.5933 0.0200 BUMP CA_69 NH2_125 2.2844 2.8000 -0.5156 0.0200 BUMP O_67 CA_126 3.0220 3.3000 -0.2780 0.0200 BUMP CB_109 CD_128 2.9253 3.3000 -0.3747 0.0200 BUMP CG2_109 CD_128 1.9164 3.0000 -1.0836 0.0200 BUMP CB_109 NE_128 1.4896 3.0000 -1.5104 0.0200 BUMP CG2_109 NE_128 2.3422 3.3000 -0.9578 0.0200 BUMP CA_109 CZ_128 1.7798 3.3000 -1.5202 0.0200 BUMP CB_109 CZ_128 1.6347 3.3000 -1.6653 0.0200 BUMP CG2_109 CZ_128 2.7507 3.0000 -0.2493 0.0200 BUMP NH2_112 CZ_128 2.8844 3.0000 -0.1156 0.0200 BUMP CA_109 NH1_128 2.7510 3.0000 -0.2490 0.0200 BUMP CB_109 NH1_128 2.6017 3.0000 -0.3983 0.0200 BUMP CZ_112 NH1_128 2.0417 2.7000 -0.6583 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.7368 3.0000 -1.2632 0.0200 BUMP CA_109 NH2_128 2.1571 3.0000 -0.8429 0.0200 BUMP C_109 NH2_128 2.1432 2.5000 -0.3568 0.0200 BUMP O_109 NH2_128 1.8237 3.0000 -1.1763 0.0200 BUMP CB_109 NH2_128 1.4943 3.0000 -1.5057 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 136. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.745 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.150; Restrained GooF = 70.657 for 3204 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15932 0.01240 -0.001 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.010 Maximum = 0.038 for rotY N_1 Max. shift = 0.011 A for NH2_128 No correlation matrix elements larger than 0.500 Least-squares cycle 13 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 13 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 3.1201 3.3000 -0.1799 0.0200 BUMP CG_7 CB_47 3.0322 3.3000 -0.2678 0.0200 BUMP CD_7 CB_47 2.7316 2.8000 -0.0684 0.0200 BUMP CG_7 OG1_47 2.7246 2.8000 -0.0754 0.0200 BUMP O_56 C_57 2.7902 3.0000 -0.2098 0.0200 BUMP CB_50 NH1_61 2.5498 2.8000 -0.2502 0.0200 BUMP OH_23 CZ_68 1.7129 2.5000 -0.7871 0.0200 BUMP OH_23 NH2_68 2.7230 2.8000 -0.0770 0.0200 BUMP O_69 C_70 3.2082 3.3000 -0.0918 0.0200 BUMP CA_2 CG_73 2.4206 3.3000 -0.8794 0.0200 BUMP C_2 CG_73 1.8441 2.8000 -0.9559 0.0200 BUMP O_2 CG_73 3.0258 3.3000 -0.2742 0.0200 BUMP CB_2 CG_73 2.9848 3.3000 -0.3152 0.0200 BUMP CG1_2 CG_73 2.3914 3.3000 -0.9086 0.0200 BUMP C_2 CD_73 1.5800 2.8000 -1.2200 0.0200 BUMP O_2 CD_73 2.8215 3.0000 -0.1785 0.0200 BUMP N_3 CD_73 2.6453 3.3000 -0.6547 0.0200 BUMP CA_3 CD_73 2.4120 3.3000 -0.8880 0.0200 BUMP C_3 CD_73 2.7623 3.0000 -0.2377 0.0200 BUMP N_4 CD_73 1.6415 3.0000 -1.3585 0.0200 BUMP C_2 NE_73 1.2686 2.5000 -1.2314 0.0200 BUMP O_2 NE_73 1.7585 2.7000 -0.9415 0.0200 BUMP N_3 NE_73 1.5830 3.0000 -1.4170 0.0200 BUMP CA_3 NE_73 2.2506 3.0000 -0.7494 0.0200 BUMP C_3 NE_73 2.7488 3.3000 -0.5512 0.0200 BUMP C_2 CZ_73 2.3965 2.8000 -0.4035 0.0200 BUMP O_2 CZ_73 2.5135 3.0000 -0.4865 0.0200 BUMP N_3 CZ_73 1.6896 3.3000 -1.6104 0.0200 BUMP CA_3 CZ_73 2.6809 3.3000 -0.6191 0.0200 BUMP C_3 CZ_73 2.6003 3.3000 -0.6997 0.0200 BUMP CB_3 CZ_73 2.9046 3.3000 -0.3954 0.0200 BUMP CG_3 CZ_73 2.9026 3.0000 -0.0974 0.0200 BUMP N_4 CZ_73 2.5432 2.8000 -0.2568 0.0200 BUMP OE1_7 CZ_73 2.8901 3.0000 -0.1099 0.0200 BUMP CE_1 NH1_73 2.0816 3.0000 -0.9184 0.0200 BUMP CA_3 NH1_73 2.2327 3.0000 -0.7673 0.0200 BUMP CB_3 NH1_73 1.8686 3.0000 -1.1314 0.0200 BUMP CG_3 NH1_73 2.3787 3.0000 -0.6213 0.0200 BUMP CD1_3 NH1_73 2.4695 3.0000 -0.5305 0.0200 BUMP CD2_3 NH1_73 2.6888 3.0000 -0.3112 0.0200 BUMP CA_3 NH2_73 2.2515 3.0000 -0.7485 0.0200 BUMP CD_7 NH2_73 1.2636 2.5000 -1.2364 0.0200 BUMP OE1_7 NH2_73 2.7540 3.0000 -0.2460 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7619 3.0000 -0.2381 0.0200 BUMP NH2_5 C_101 1.5819 2.5000 -0.9181 0.0200 BUMP NH2_5 O_101 2.0755 2.7000 -0.6245 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5722 2.8000 -0.2278 0.0200 BUMP CG_79 O_112 3.1004 3.3000 -0.1996 0.0200 BUMP CB_79 CA_113 2.7463 3.3000 -0.5537 0.0200 BUMP CG_79 CA_113 3.0880 3.3000 -0.2120 0.0200 BUMP CB_79 C_113 2.5215 3.3000 -0.7785 0.0200 BUMP CG_79 C_113 2.4249 2.8000 -0.3751 0.0200 BUMP CB_79 O_113 2.2646 2.8000 -0.5354 0.0200 BUMP CG_79 O_113 2.0636 2.5000 -0.4364 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.6728 3.3000 -0.6272 0.0200 BUMP CD1_78 C_116 2.0720 2.8000 -0.7280 0.0200 BUMP CD1_78 O_116 2.8342 3.0000 -0.1658 0.0200 BUMP NH1_45 CE_116 3.0985 3.3000 -0.2015 0.0200 BUMP CG_77 CE_116 2.4167 3.0000 -0.5833 0.0200 BUMP ND2_77 CE_116 2.7991 3.0000 -0.2009 0.0200 BUMP CG_77 NZ_116 2.3657 2.7000 -0.3343 0.0200 BUMP ND2_77 NZ_116 2.9258 3.0000 -0.0742 0.0200 BUMP CD1_78 N_117 2.5608 3.3000 -0.7392 0.0200 BUMP CD1_78 CA_117 2.3515 2.8000 -0.4485 0.0200 BUMP CB_90 O_117 3.1772 3.3000 -0.1228 0.0200 BUMP CB_82 CG2_118 2.8331 3.3000 -0.4669 0.0200 BUMP CG_87 CB_119 1.9565 2.8000 -0.8435 0.0200 BUMP OD2_87 CB_119 2.3333 2.8000 -0.4667 0.0200 BUMP OD2_87 CG_119 2.0777 2.3000 -0.2223 0.0200 BUMP OD2_87 OD2_119 3.0453 3.3000 -0.2547 0.0200 BUMP CG_70 CD_125 2.2201 3.3000 -1.0799 0.0200 BUMP CD_70 CD_125 2.5317 3.0000 -0.4683 0.0200 BUMP CA_68 NE_125 1.9824 3.0000 -1.0176 0.0200 BUMP C_68 NE_125 2.0010 2.5000 -0.4990 0.0200 BUMP O_68 NE_125 2.4330 3.0000 -0.5670 0.0200 BUMP CD_70 NE_125 2.7319 3.3000 -0.5681 0.0200 BUMP CA_68 CZ_125 1.4569 3.3000 -1.8431 0.0200 BUMP C_68 CZ_125 1.2354 2.8000 -1.5646 0.0200 BUMP O_68 CZ_125 1.8994 3.0000 -1.1006 0.0200 BUMP N_69 CZ_125 2.2534 3.3000 -1.0466 0.0200 BUMP CA_69 CZ_125 2.9447 3.3000 -0.3553 0.0200 BUMP C_69 CZ_125 2.8215 3.0000 -0.1785 0.0200 BUMP N_70 CZ_125 2.1171 3.3000 -1.1829 0.0200 BUMP CD_70 CZ_125 2.5306 3.0000 -0.4694 0.0200 BUMP C_68 NH1_125 2.3698 2.5000 -0.1302 0.0200 BUMP O_68 NH1_125 2.2860 2.7000 -0.4140 0.0200 BUMP N_69 NH1_125 1.7562 3.0000 -1.2438 0.0200 BUMP CA_69 NH1_125 2.0395 3.0000 -0.9605 0.0200 BUMP C_69 NH1_125 1.7856 2.7000 -0.9144 0.0200 BUMP N_70 NH1_125 2.7143 3.0000 -0.2857 0.0200 BUMP CG_70 NH1_125 1.3141 3.0000 -1.6859 0.0200 BUMP CD_70 NH1_125 2.3654 3.0000 -0.6346 0.0200 BUMP CA_68 NH2_125 1.0731 3.0000 -1.9269 0.0200 BUMP C_68 NH2_125 0.5325 2.5000 -1.9675 0.0200 BUMP O_68 NH2_125 2.8087 3.0000 -0.1913 0.0200 BUMP CB_68 NH2_125 1.8754 2.7000 -0.8246 0.0200 BUMP N_69 NH2_125 2.4146 3.0000 -0.5854 0.0200 BUMP CA_69 NH2_125 2.2738 2.8000 -0.5262 0.0200 BUMP O_67 CA_126 3.0201 3.3000 -0.2799 0.0200 BUMP CB_109 CD_128 2.9166 3.3000 -0.3834 0.0200 BUMP CG2_109 CD_128 1.9203 3.0000 -1.0797 0.0200 BUMP CB_109 NE_128 1.4811 3.0000 -1.5189 0.0200 BUMP CG2_109 NE_128 2.3453 3.3000 -0.9547 0.0200 BUMP CA_109 CZ_128 1.7834 3.3000 -1.5166 0.0200 BUMP CB_109 CZ_128 1.6263 3.3000 -1.6737 0.0200 BUMP CG2_109 CZ_128 2.7494 3.0000 -0.2506 0.0200 BUMP NH2_112 CZ_128 2.8831 3.0000 -0.1169 0.0200 BUMP CA_109 NH1_128 2.7494 3.0000 -0.2506 0.0200 BUMP CB_109 NH1_128 2.5933 3.0000 -0.4067 0.0200 BUMP CZ_112 NH1_128 2.0338 2.7000 -0.6662 0.0200 BUMP NH2_112 NH1_128 2.9131 3.0000 -0.0869 0.0200 BUMP CG_128 NH1_128 1.7472 3.0000 -1.2528 0.0200 BUMP CA_109 NH2_128 2.1574 3.0000 -0.8426 0.0200 BUMP C_109 NH2_128 2.1361 2.5000 -0.3639 0.0200 BUMP O_109 NH2_128 1.8335 3.0000 -1.1665 0.0200 BUMP CB_109 NH2_128 1.4926 3.0000 -1.5074 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 135. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.746 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.150; Restrained GooF = 70.537 for 3203 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15931 0.01238 -0.001 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.009 Maximum = 0.032 for rotY N_1 Max. shift = 0.011 A for NH2_128 No correlation matrix elements larger than 0.500 Least-squares cycle 14 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 14 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 3.1182 3.3000 -0.1818 0.0200 BUMP CG_7 CB_47 3.0304 3.3000 -0.2696 0.0200 BUMP CD_7 CB_47 2.7307 2.8000 -0.0693 0.0200 BUMP CG_7 OG1_47 2.7245 2.8000 -0.0755 0.0200 BUMP O_56 C_57 2.7902 3.0000 -0.2098 0.0200 BUMP CB_50 NH1_61 2.5469 2.8000 -0.2531 0.0200 BUMP OH_23 CZ_68 1.7079 2.5000 -0.7921 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.2084 3.3000 -0.0916 0.0200 BUMP CA_2 CG_73 2.4177 3.3000 -0.8823 0.0200 BUMP C_2 CG_73 1.8370 2.8000 -0.9630 0.0200 BUMP O_2 CG_73 3.0300 3.3000 -0.2700 0.0200 BUMP CB_2 CG_73 2.9924 3.3000 -0.3076 0.0200 BUMP CG1_2 CG_73 2.3937 3.3000 -0.9063 0.0200 BUMP C_2 CD_73 1.5797 2.8000 -1.2203 0.0200 BUMP O_2 CD_73 2.8227 3.0000 -0.1773 0.0200 BUMP N_3 CD_73 2.6430 3.3000 -0.6570 0.0200 BUMP CA_3 CD_73 2.4127 3.3000 -0.8873 0.0200 BUMP C_3 CD_73 2.7599 3.0000 -0.2401 0.0200 BUMP N_4 CD_73 1.6484 3.0000 -1.3516 0.0200 BUMP C_2 NE_73 1.2727 2.5000 -1.2273 0.0200 BUMP O_2 NE_73 1.7639 2.7000 -0.9361 0.0200 BUMP N_3 NE_73 1.5832 3.0000 -1.4168 0.0200 BUMP CA_3 NE_73 2.2539 3.0000 -0.7461 0.0200 BUMP C_3 NE_73 2.7574 3.3000 -0.5426 0.0200 BUMP C_2 CZ_73 2.4038 2.8000 -0.3962 0.0200 BUMP O_2 CZ_73 2.5223 3.0000 -0.4777 0.0200 BUMP N_3 CZ_73 1.6971 3.3000 -1.6029 0.0200 BUMP CA_3 CZ_73 2.6884 3.3000 -0.6116 0.0200 BUMP C_3 CZ_73 2.6028 3.3000 -0.6972 0.0200 BUMP CB_3 CZ_73 2.9027 3.3000 -0.3973 0.0200 BUMP CG_3 CZ_73 2.9069 3.0000 -0.0931 0.0200 BUMP N_4 CZ_73 2.5364 2.8000 -0.2636 0.0200 BUMP OE1_7 CZ_73 2.8835 3.0000 -0.1165 0.0200 BUMP CE_1 NH1_73 2.0900 3.0000 -0.9100 0.0200 BUMP CA_3 NH1_73 2.2380 3.0000 -0.7620 0.0200 BUMP CB_3 NH1_73 1.8685 3.0000 -1.1315 0.0200 BUMP CG_3 NH1_73 2.3736 3.0000 -0.6264 0.0200 BUMP CD1_3 NH1_73 2.4702 3.0000 -0.5298 0.0200 BUMP CD2_3 NH1_73 2.6964 3.0000 -0.3036 0.0200 BUMP CA_3 NH2_73 2.2424 3.0000 -0.7576 0.0200 BUMP CD_7 NH2_73 1.2562 2.5000 -1.2438 0.0200 BUMP OE1_7 NH2_73 2.7514 3.0000 -0.2486 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7652 3.0000 -0.2348 0.0200 BUMP NH2_5 C_101 1.5836 2.5000 -0.9164 0.0200 BUMP NH2_5 O_101 2.0745 2.7000 -0.6255 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5704 2.8000 -0.2296 0.0200 BUMP CG_79 O_112 3.1002 3.3000 -0.1998 0.0200 BUMP CB_79 CA_113 2.7512 3.3000 -0.5488 0.0200 BUMP CG_79 CA_113 3.0842 3.3000 -0.2158 0.0200 BUMP CB_79 C_113 2.5224 3.3000 -0.7776 0.0200 BUMP CG_79 C_113 2.4208 2.8000 -0.3792 0.0200 BUMP CB_79 O_113 2.2665 2.8000 -0.5335 0.0200 BUMP CG_79 O_113 2.0589 2.5000 -0.4411 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6686 3.3000 -0.6314 0.0200 BUMP CD1_78 C_116 2.0710 2.8000 -0.7290 0.0200 BUMP CD1_78 O_116 2.8409 3.0000 -0.1591 0.0200 BUMP NH1_45 CE_116 3.0938 3.3000 -0.2062 0.0200 BUMP CG_77 CE_116 2.4153 3.0000 -0.5847 0.0200 BUMP ND2_77 CE_116 2.7992 3.0000 -0.2008 0.0200 BUMP CG_77 NZ_116 2.3703 2.7000 -0.3297 0.0200 BUMP ND2_77 NZ_116 2.9177 3.0000 -0.0823 0.0200 BUMP CD1_78 N_117 2.5499 3.3000 -0.7501 0.0200 BUMP CD1_78 CA_117 2.3473 2.8000 -0.4527 0.0200 BUMP CB_90 O_117 3.1685 3.3000 -0.1315 0.0200 BUMP CB_82 CG2_118 2.8319 3.3000 -0.4681 0.0200 BUMP CG_87 CB_119 1.9591 2.8000 -0.8409 0.0200 BUMP OD2_87 CB_119 2.3286 2.8000 -0.4714 0.0200 BUMP OD2_87 CG_119 2.0691 2.3000 -0.2309 0.0200 BUMP OD2_87 OD2_119 3.0358 3.3000 -0.2642 0.0200 BUMP CG_70 CD_125 2.2131 3.3000 -1.0869 0.0200 BUMP CD_70 CD_125 2.5414 3.0000 -0.4586 0.0200 BUMP CA_68 NE_125 1.9879 3.0000 -1.0121 0.0200 BUMP C_68 NE_125 1.9956 2.5000 -0.5044 0.0200 BUMP O_68 NE_125 2.4285 3.0000 -0.5715 0.0200 BUMP CD_70 NE_125 2.7430 3.3000 -0.5570 0.0200 BUMP CA_68 CZ_125 1.4682 3.3000 -1.8318 0.0200 BUMP C_68 CZ_125 1.2313 2.8000 -1.5687 0.0200 BUMP O_68 CZ_125 1.9137 3.0000 -1.0863 0.0200 BUMP N_69 CZ_125 2.2604 3.3000 -1.0396 0.0200 BUMP CA_69 CZ_125 2.9529 3.3000 -0.3471 0.0200 BUMP C_69 CZ_125 2.8259 3.0000 -0.1741 0.0200 BUMP N_70 CZ_125 2.1144 3.3000 -1.1856 0.0200 BUMP CD_70 CZ_125 2.5384 3.0000 -0.4616 0.0200 BUMP C_68 NH1_125 2.3689 2.5000 -0.1311 0.0200 BUMP O_68 NH1_125 2.2995 2.7000 -0.4005 0.0200 BUMP N_69 NH1_125 1.7672 3.0000 -1.2328 0.0200 BUMP CA_69 NH1_125 2.0531 3.0000 -0.9469 0.0200 BUMP C_69 NH1_125 1.7947 2.7000 -0.9053 0.0200 BUMP N_70 NH1_125 2.7086 3.0000 -0.2914 0.0200 BUMP CG_70 NH1_125 1.3123 3.0000 -1.6877 0.0200 BUMP CD_70 NH1_125 2.3784 3.0000 -0.6216 0.0200 BUMP CA_68 NH2_125 1.0891 3.0000 -1.9109 0.0200 BUMP C_68 NH2_125 0.5245 2.5000 -1.9755 0.0200 BUMP O_68 NH2_125 2.8151 3.0000 -0.1849 0.0200 BUMP CB_68 NH2_125 1.8903 2.7000 -0.8097 0.0200 BUMP N_69 NH2_125 2.4215 3.0000 -0.5785 0.0200 BUMP CA_69 NH2_125 2.2643 2.8000 -0.5357 0.0200 BUMP O_67 CA_126 3.0185 3.3000 -0.2815 0.0200 BUMP CB_109 CD_128 2.9087 3.3000 -0.3913 0.0200 BUMP CG2_109 CD_128 1.9237 3.0000 -1.0763 0.0200 BUMP CB_109 NE_128 1.4735 3.0000 -1.5265 0.0200 BUMP CG2_109 NE_128 2.3484 3.3000 -0.9516 0.0200 BUMP CA_109 CZ_128 1.7874 3.3000 -1.5126 0.0200 BUMP CB_109 CZ_128 1.6197 3.3000 -1.6803 0.0200 BUMP CG2_109 CZ_128 2.7472 3.0000 -0.2528 0.0200 BUMP NH2_112 CZ_128 2.8822 3.0000 -0.1178 0.0200 BUMP CA_109 NH1_128 2.7485 3.0000 -0.2515 0.0200 BUMP CB_109 NH1_128 2.5852 3.0000 -0.4148 0.0200 BUMP CZ_112 NH1_128 2.0264 2.7000 -0.6736 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.7567 3.0000 -1.2433 0.0200 BUMP CA_109 NH2_128 2.1580 3.0000 -0.8420 0.0200 BUMP C_109 NH2_128 2.1300 2.5000 -0.3700 0.0200 BUMP O_109 NH2_128 1.8425 3.0000 -1.1575 0.0200 BUMP CB_109 NH2_128 1.4920 3.0000 -1.5080 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 136. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.742 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 70.416 for 3204 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15930 0.01236 -0.001 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.008 Maximum = 0.030 for rotZ N_1 Max. shift = 0.009 A for NH2_125 No correlation matrix elements larger than 0.500 Least-squares cycle 15 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 15 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 3.1173 3.3000 -0.1827 0.0200 BUMP CG_7 CB_47 3.0290 3.3000 -0.2710 0.0200 BUMP CD_7 CB_47 2.7299 2.8000 -0.0701 0.0200 BUMP CG_7 OG1_47 2.7243 2.8000 -0.0757 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5437 2.8000 -0.2563 0.0200 BUMP OH_23 CZ_68 1.7030 2.5000 -0.7970 0.0200 BUMP OH_23 NH2_68 2.7230 2.8000 -0.0770 0.0200 BUMP O_69 C_70 3.2089 3.3000 -0.0911 0.0200 BUMP CA_2 CG_73 2.4149 3.3000 -0.8851 0.0200 BUMP C_2 CG_73 1.8310 2.8000 -0.9690 0.0200 BUMP O_2 CG_73 3.0337 3.3000 -0.2663 0.0200 BUMP CB_2 CG_73 2.9989 3.3000 -0.3011 0.0200 BUMP CG1_2 CG_73 2.3953 3.3000 -0.9047 0.0200 BUMP C_2 CD_73 1.5793 2.8000 -1.2207 0.0200 BUMP O_2 CD_73 2.8240 3.0000 -0.1760 0.0200 BUMP N_3 CD_73 2.6413 3.3000 -0.6587 0.0200 BUMP CA_3 CD_73 2.4135 3.3000 -0.8865 0.0200 BUMP C_3 CD_73 2.7584 3.0000 -0.2416 0.0200 BUMP N_4 CD_73 1.6539 3.0000 -1.3461 0.0200 BUMP C_2 NE_73 1.2760 2.5000 -1.2240 0.0200 BUMP O_2 NE_73 1.7686 2.7000 -0.9314 0.0200 BUMP N_3 NE_73 1.5836 3.0000 -1.4164 0.0200 BUMP CA_3 NE_73 2.2572 3.0000 -0.7428 0.0200 BUMP C_3 NE_73 2.7646 3.3000 -0.5354 0.0200 BUMP C_2 CZ_73 2.4099 2.8000 -0.3901 0.0200 BUMP O_2 CZ_73 2.5296 3.0000 -0.4704 0.0200 BUMP N_3 CZ_73 1.7035 3.3000 -1.5965 0.0200 BUMP CA_3 CZ_73 2.6950 3.3000 -0.6050 0.0200 BUMP C_3 CZ_73 2.6055 3.3000 -0.6945 0.0200 BUMP CB_3 CZ_73 2.9015 3.3000 -0.3985 0.0200 BUMP CG_3 CZ_73 2.9108 3.0000 -0.0892 0.0200 BUMP N_4 CZ_73 2.5308 2.8000 -0.2692 0.0200 BUMP OE1_7 CZ_73 2.8775 3.0000 -0.1225 0.0200 BUMP CE_1 NH1_73 2.0975 3.0000 -0.9025 0.0200 BUMP CA_3 NH1_73 2.2431 3.0000 -0.7569 0.0200 BUMP CB_3 NH1_73 1.8690 3.0000 -1.1310 0.0200 BUMP CG_3 NH1_73 2.3697 3.0000 -0.6303 0.0200 BUMP CD1_3 NH1_73 2.4710 3.0000 -0.5290 0.0200 BUMP CD2_3 NH1_73 2.7029 3.0000 -0.2971 0.0200 BUMP CA_3 NH2_73 2.2344 3.0000 -0.7656 0.0200 BUMP CD_7 NH2_73 1.2496 2.5000 -1.2504 0.0200 BUMP OE1_7 NH2_73 2.7489 3.0000 -0.2511 0.0200 BUMP CG_45 ND2_77 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.7677 3.0000 -0.2323 0.0200 BUMP NH2_5 C_101 1.5848 2.5000 -0.9152 0.0200 BUMP NH2_5 O_101 2.0731 2.7000 -0.6269 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5692 2.8000 -0.2308 0.0200 BUMP CG_79 O_112 3.1001 3.3000 -0.1999 0.0200 BUMP CB_79 CA_113 2.7559 3.3000 -0.5441 0.0200 BUMP CG_79 CA_113 3.0808 3.3000 -0.2192 0.0200 BUMP CB_79 C_113 2.5235 3.3000 -0.7765 0.0200 BUMP CG_79 C_113 2.4173 2.8000 -0.3827 0.0200 BUMP CB_79 O_113 2.2685 2.8000 -0.5315 0.0200 BUMP CG_79 O_113 2.0551 2.5000 -0.4449 0.0200 BUMP O_16 NH1_114 3.2087 3.3000 -0.0913 0.0200 BUMP CD1_111 CB_115 2.6646 3.3000 -0.6354 0.0200 BUMP CD1_78 C_116 2.0705 2.8000 -0.7295 0.0200 BUMP CD1_78 O_116 2.8469 3.0000 -0.1531 0.0200 BUMP NH1_45 CE_116 3.0895 3.3000 -0.2105 0.0200 BUMP CG_77 CE_116 2.4141 3.0000 -0.5859 0.0200 BUMP ND2_77 CE_116 2.7991 3.0000 -0.2009 0.0200 BUMP CG_77 NZ_116 2.3747 2.7000 -0.3253 0.0200 BUMP ND2_77 NZ_116 2.9099 3.0000 -0.0901 0.0200 BUMP CD1_78 N_117 2.5397 3.3000 -0.7603 0.0200 BUMP CD1_78 CA_117 2.3435 2.8000 -0.4565 0.0200 BUMP CB_90 O_117 3.1605 3.3000 -0.1395 0.0200 BUMP CB_82 CG2_118 2.8308 3.3000 -0.4692 0.0200 BUMP CG_87 CB_119 1.9616 2.8000 -0.8384 0.0200 BUMP OD2_87 CB_119 2.3242 2.8000 -0.4758 0.0200 BUMP OD2_87 CG_119 2.0612 2.3000 -0.2388 0.0200 BUMP OD2_87 OD2_119 3.0270 3.3000 -0.2730 0.0200 BUMP CG_70 CD_125 2.2067 3.3000 -1.0933 0.0200 BUMP CD_70 CD_125 2.5503 3.0000 -0.4497 0.0200 BUMP CA_68 NE_125 1.9930 3.0000 -1.0070 0.0200 BUMP C_68 NE_125 1.9910 2.5000 -0.5090 0.0200 BUMP O_68 NE_125 2.4240 3.0000 -0.5760 0.0200 BUMP CD_70 NE_125 2.7530 3.3000 -0.5470 0.0200 BUMP CA_68 CZ_125 1.4786 3.3000 -1.8214 0.0200 BUMP C_68 CZ_125 1.2281 2.8000 -1.5719 0.0200 BUMP O_68 CZ_125 1.9268 3.0000 -1.0732 0.0200 BUMP N_69 CZ_125 2.2665 3.3000 -1.0335 0.0200 BUMP CA_69 CZ_125 2.9603 3.3000 -0.3397 0.0200 BUMP C_69 CZ_125 2.8299 3.0000 -0.1701 0.0200 BUMP N_70 CZ_125 2.1120 3.3000 -1.1880 0.0200 BUMP CD_70 CZ_125 2.5460 3.0000 -0.4540 0.0200 BUMP C_68 NH1_125 2.3688 2.5000 -0.1312 0.0200 BUMP O_68 NH1_125 2.3120 2.7000 -0.3880 0.0200 BUMP N_69 NH1_125 1.7769 3.0000 -1.2231 0.0200 BUMP CA_69 NH1_125 2.0652 3.0000 -0.9348 0.0200 BUMP C_69 NH1_125 1.8028 2.7000 -0.8972 0.0200 BUMP N_70 NH1_125 2.7031 3.0000 -0.2969 0.0200 BUMP CG_70 NH1_125 1.3108 3.0000 -1.6892 0.0200 BUMP CD_70 NH1_125 2.3903 3.0000 -0.6097 0.0200 BUMP CA_68 NH2_125 1.1036 3.0000 -1.8964 0.0200 BUMP C_68 NH2_125 0.5180 2.5000 -1.9820 0.0200 BUMP O_68 NH2_125 2.8212 3.0000 -0.1788 0.0200 BUMP CB_68 NH2_125 1.9036 2.7000 -0.7964 0.0200 BUMP N_69 NH2_125 2.4273 3.0000 -0.5727 0.0200 BUMP CA_69 NH2_125 2.2559 2.8000 -0.5441 0.0200 BUMP O_67 CA_126 3.0173 3.3000 -0.2827 0.0200 BUMP CB_109 CD_128 2.9019 3.3000 -0.3981 0.0200 BUMP CG2_109 CD_128 1.9270 3.0000 -1.0730 0.0200 BUMP CB_109 NE_128 1.4670 3.0000 -1.5330 0.0200 BUMP CG2_109 NE_128 2.3511 3.3000 -0.9489 0.0200 BUMP CA_109 CZ_128 1.7916 3.3000 -1.5084 0.0200 BUMP CB_109 CZ_128 1.6145 3.3000 -1.6855 0.0200 BUMP CG2_109 CZ_128 2.7451 3.0000 -0.2549 0.0200 BUMP NH2_112 CZ_128 2.8818 3.0000 -0.1182 0.0200 BUMP CA_109 NH1_128 2.7483 3.0000 -0.2517 0.0200 BUMP CB_109 NH1_128 2.5778 3.0000 -0.4222 0.0200 BUMP CZ_112 NH1_128 2.0198 2.7000 -0.6802 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.7652 3.0000 -1.2348 0.0200 BUMP CA_109 NH2_128 2.1586 3.0000 -0.8414 0.0200 BUMP C_109 NH2_128 2.1247 2.5000 -0.3753 0.0200 BUMP O_109 NH2_128 1.8513 3.0000 -1.1487 0.0200 BUMP CB_109 NH2_128 1.4921 3.0000 -1.5079 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 136. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.741 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 70.309 for 3204 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15930 0.01234 -0.001 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.008 Maximum = 0.028 for rotZ N_1 Max. shift = 0.008 A for NH2_125 No correlation matrix elements larger than 0.500 Least-squares cycle 16 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 16 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 3.1164 3.3000 -0.1836 0.0200 BUMP CG_7 CB_47 3.0278 3.3000 -0.2722 0.0200 BUMP CD_7 CB_47 2.7291 2.8000 -0.0709 0.0200 BUMP CG_7 OG1_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5407 2.8000 -0.2593 0.0200 BUMP OH_23 CZ_68 1.6981 2.5000 -0.8019 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.2092 3.3000 -0.0908 0.0200 BUMP CA_2 CG_73 2.4129 3.3000 -0.8871 0.0200 BUMP C_2 CG_73 1.8257 2.8000 -0.9743 0.0200 BUMP O_2 CG_73 3.0369 3.3000 -0.2631 0.0200 BUMP CB_2 CG_73 3.0046 3.3000 -0.2954 0.0200 BUMP CG1_2 CG_73 2.3969 3.3000 -0.9031 0.0200 BUMP C_2 CD_73 1.5788 2.8000 -1.2212 0.0200 BUMP O_2 CD_73 2.8249 3.0000 -0.1751 0.0200 BUMP N_3 CD_73 2.6400 3.3000 -0.6600 0.0200 BUMP CA_3 CD_73 2.4146 3.3000 -0.8854 0.0200 BUMP C_3 CD_73 2.7572 3.0000 -0.2428 0.0200 BUMP N_4 CD_73 1.6588 3.0000 -1.3412 0.0200 BUMP C_2 NE_73 1.2791 2.5000 -1.2209 0.0200 BUMP O_2 NE_73 1.7725 2.7000 -0.9275 0.0200 BUMP N_3 NE_73 1.5839 3.0000 -1.4161 0.0200 BUMP CA_3 NE_73 2.2600 3.0000 -0.7400 0.0200 BUMP C_3 NE_73 2.7707 3.3000 -0.5293 0.0200 BUMP C_2 CZ_73 2.4152 2.8000 -0.3848 0.0200 BUMP O_2 CZ_73 2.5361 3.0000 -0.4639 0.0200 BUMP N_3 CZ_73 1.7092 3.3000 -1.5908 0.0200 BUMP CA_3 CZ_73 2.7007 3.3000 -0.5993 0.0200 BUMP C_3 CZ_73 2.6077 3.3000 -0.6923 0.0200 BUMP CB_3 CZ_73 2.9004 3.3000 -0.3996 0.0200 BUMP CG_3 CZ_73 2.9141 3.0000 -0.0859 0.0200 BUMP N_4 CZ_73 2.5259 2.8000 -0.2741 0.0200 BUMP OE1_7 CZ_73 2.8723 3.0000 -0.1277 0.0200 BUMP CE_1 NH1_73 2.1040 3.0000 -0.8960 0.0200 BUMP CA_3 NH1_73 2.2475 3.0000 -0.7525 0.0200 BUMP CB_3 NH1_73 1.8695 3.0000 -1.1305 0.0200 BUMP CG_3 NH1_73 2.3663 3.0000 -0.6337 0.0200 BUMP CD1_3 NH1_73 2.4718 3.0000 -0.5282 0.0200 BUMP CD2_3 NH1_73 2.7085 3.0000 -0.2915 0.0200 BUMP CA_3 NH2_73 2.2280 3.0000 -0.7720 0.0200 BUMP CD_7 NH2_73 1.2444 2.5000 -1.2556 0.0200 BUMP OE1_7 NH2_73 2.7465 3.0000 -0.2535 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7702 3.0000 -0.2298 0.0200 BUMP NH2_5 C_101 1.5862 2.5000 -0.9138 0.0200 BUMP NH2_5 O_101 2.0720 2.7000 -0.6280 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5676 2.8000 -0.2324 0.0200 BUMP CG_79 O_112 3.1000 3.3000 -0.2000 0.0200 BUMP CB_79 CA_113 2.7600 3.3000 -0.5400 0.0200 BUMP CG_79 CA_113 3.0776 3.3000 -0.2224 0.0200 BUMP CB_79 C_113 2.5243 3.3000 -0.7757 0.0200 BUMP CG_79 C_113 2.4144 2.8000 -0.3856 0.0200 BUMP CB_79 O_113 2.2706 2.8000 -0.5294 0.0200 BUMP CG_79 O_113 2.0513 2.5000 -0.4487 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.6611 3.3000 -0.6389 0.0200 BUMP CD1_78 C_116 2.0699 2.8000 -0.7301 0.0200 BUMP CD1_78 O_116 2.8527 3.0000 -0.1473 0.0200 BUMP NH1_45 CE_116 3.0858 3.3000 -0.2142 0.0200 BUMP CG_77 CE_116 2.4132 3.0000 -0.5868 0.0200 BUMP ND2_77 CE_116 2.7992 3.0000 -0.2008 0.0200 BUMP CG_77 NZ_116 2.3788 2.7000 -0.3212 0.0200 BUMP ND2_77 NZ_116 2.9030 3.0000 -0.0970 0.0200 BUMP CD1_78 N_117 2.5306 3.3000 -0.7694 0.0200 BUMP CD1_78 CA_117 2.3399 2.8000 -0.4601 0.0200 BUMP CB_90 O_117 3.1532 3.3000 -0.1468 0.0200 BUMP CB_82 CG2_118 2.8299 3.3000 -0.4701 0.0200 BUMP CG_87 CB_119 1.9637 2.8000 -0.8363 0.0200 BUMP OD2_87 CB_119 2.3200 2.8000 -0.4800 0.0200 BUMP OD2_87 CG_119 2.0542 2.3000 -0.2458 0.0200 BUMP OD2_87 OD2_119 3.0188 3.3000 -0.2812 0.0200 BUMP CG_70 CD_125 2.2007 3.3000 -1.0993 0.0200 BUMP CD_70 CD_125 2.5586 3.0000 -0.4414 0.0200 BUMP CA_68 NE_125 1.9977 3.0000 -1.0023 0.0200 BUMP C_68 NE_125 1.9872 2.5000 -0.5128 0.0200 BUMP O_68 NE_125 2.4197 3.0000 -0.5803 0.0200 BUMP CD_70 NE_125 2.7627 3.3000 -0.5373 0.0200 BUMP CA_68 CZ_125 1.4882 3.3000 -1.8118 0.0200 BUMP C_68 CZ_125 1.2258 2.8000 -1.5742 0.0200 BUMP O_68 CZ_125 1.9384 3.0000 -1.0616 0.0200 BUMP N_69 CZ_125 2.2719 3.3000 -1.0281 0.0200 BUMP CA_69 CZ_125 2.9662 3.3000 -0.3338 0.0200 BUMP C_69 CZ_125 2.8331 3.0000 -0.1669 0.0200 BUMP N_70 CZ_125 2.1092 3.3000 -1.1908 0.0200 BUMP CD_70 CZ_125 2.5529 3.0000 -0.4471 0.0200 BUMP C_68 NH1_125 2.3692 2.5000 -0.1308 0.0200 BUMP O_68 NH1_125 2.3231 2.7000 -0.3769 0.0200 BUMP N_69 NH1_125 1.7857 3.0000 -1.2143 0.0200 BUMP CA_69 NH1_125 2.0755 3.0000 -0.9245 0.0200 BUMP C_69 NH1_125 1.8099 2.7000 -0.8901 0.0200 BUMP N_70 NH1_125 2.6982 3.0000 -0.3018 0.0200 BUMP CG_70 NH1_125 1.3093 3.0000 -1.6907 0.0200 BUMP CD_70 NH1_125 2.4014 3.0000 -0.5986 0.0200 BUMP CA_68 NH2_125 1.1166 3.0000 -1.8834 0.0200 BUMP C_68 NH2_125 0.5127 2.5000 -1.9873 0.0200 BUMP O_68 NH2_125 2.8272 3.0000 -0.1728 0.0200 BUMP CB_68 NH2_125 1.9156 2.7000 -0.7844 0.0200 BUMP N_69 NH2_125 2.4325 3.0000 -0.5675 0.0200 BUMP CA_69 NH2_125 2.2484 2.8000 -0.5516 0.0200 BUMP O_67 CA_126 3.0160 3.3000 -0.2840 0.0200 BUMP CB_109 CD_128 2.8958 3.3000 -0.4042 0.0200 BUMP CG2_109 CD_128 1.9299 3.0000 -1.0701 0.0200 BUMP CB_109 NE_128 1.4613 3.0000 -1.5387 0.0200 BUMP CG2_109 NE_128 2.3534 3.3000 -0.9466 0.0200 BUMP CA_109 CZ_128 1.7956 3.3000 -1.5044 0.0200 BUMP CB_109 CZ_128 1.6103 3.3000 -1.6897 0.0200 BUMP CG2_109 CZ_128 2.7428 3.0000 -0.2572 0.0200 BUMP NH2_112 CZ_128 2.8814 3.0000 -0.1186 0.0200 BUMP CA_109 NH1_128 2.7487 3.0000 -0.2513 0.0200 BUMP CB_109 NH1_128 2.9390 3.0000 -0.0610 0.0200 BUMP CG2_109 NH1_128 2.5706 3.0000 -0.4294 0.0200 BUMP CZ_112 NH1_128 2.0135 2.7000 -0.6865 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.7728 3.0000 -1.2272 0.0200 BUMP CA_109 NH2_128 2.1595 3.0000 -0.8405 0.0200 BUMP C_109 NH2_128 2.1199 2.5000 -0.3801 0.0200 BUMP O_109 NH2_128 1.8595 3.0000 -1.1405 0.0200 BUMP CB_109 NH2_128 1.4930 3.0000 -1.5070 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 137. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.738 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 70.206 for 3205 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15929 0.01232 0.000 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.007 Maximum = 0.025 for rotZ N_1 Max. shift = 0.007 A for NH2_125 No correlation matrix elements larger than 0.500 Least-squares cycle 17 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 17 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 3.1162 3.3000 -0.1838 0.0200 BUMP CG_7 CB_47 3.0266 3.3000 -0.2734 0.0200 BUMP CD_7 CB_47 2.7288 2.8000 -0.0712 0.0200 BUMP CG_7 OG1_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7903 3.0000 -0.2097 0.0200 BUMP CB_50 NH1_61 2.5375 2.8000 -0.2625 0.0200 BUMP OH_23 CZ_68 1.6936 2.5000 -0.8064 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.2092 3.3000 -0.0908 0.0200 BUMP CA_2 CG_73 2.4106 3.3000 -0.8894 0.0200 BUMP C_2 CG_73 1.8210 2.8000 -0.9790 0.0200 BUMP O_2 CG_73 3.0393 3.3000 -0.2607 0.0200 BUMP CB_2 CG_73 3.0094 3.3000 -0.2906 0.0200 BUMP CG1_2 CG_73 2.3979 3.3000 -0.9021 0.0200 BUMP C_2 CD_73 1.5782 2.8000 -1.2218 0.0200 BUMP O_2 CD_73 2.8258 3.0000 -0.1742 0.0200 BUMP N_3 CD_73 2.6389 3.3000 -0.6611 0.0200 BUMP CA_3 CD_73 2.4155 3.3000 -0.8845 0.0200 BUMP C_3 CD_73 2.7564 3.0000 -0.2436 0.0200 BUMP N_4 CD_73 1.6626 3.0000 -1.3374 0.0200 BUMP C_2 NE_73 1.2810 2.5000 -1.2190 0.0200 BUMP O_2 NE_73 1.7758 2.7000 -0.9242 0.0200 BUMP N_3 NE_73 1.5847 3.0000 -1.4153 0.0200 BUMP CA_3 NE_73 2.2630 3.0000 -0.7370 0.0200 BUMP C_3 NE_73 2.7758 3.3000 -0.5242 0.0200 BUMP C_2 CZ_73 2.4195 2.8000 -0.3805 0.0200 BUMP O_2 CZ_73 2.5413 3.0000 -0.4587 0.0200 BUMP N_3 CZ_73 1.7144 3.3000 -1.5856 0.0200 BUMP CA_3 CZ_73 2.7059 3.3000 -0.5941 0.0200 BUMP C_3 CZ_73 2.6100 3.3000 -0.6900 0.0200 BUMP CB_3 CZ_73 2.8996 3.3000 -0.4004 0.0200 BUMP CG_3 CZ_73 2.9174 3.0000 -0.0826 0.0200 BUMP N_4 CZ_73 2.5220 2.8000 -0.2780 0.0200 BUMP OE1_7 CZ_73 2.8676 3.0000 -0.1324 0.0200 BUMP CE_1 NH1_73 2.1098 3.0000 -0.8902 0.0200 BUMP CA_3 NH1_73 2.2516 3.0000 -0.7484 0.0200 BUMP CB_3 NH1_73 1.8702 3.0000 -1.1298 0.0200 BUMP CG_3 NH1_73 2.3633 3.0000 -0.6367 0.0200 BUMP CD1_3 NH1_73 2.4722 3.0000 -0.5278 0.0200 BUMP CD2_3 NH1_73 2.7134 3.0000 -0.2866 0.0200 BUMP CA_3 NH2_73 2.2221 3.0000 -0.7779 0.0200 BUMP CD_7 NH2_73 1.2401 2.5000 -1.2599 0.0200 BUMP OE1_7 NH2_73 2.7443 3.0000 -0.2557 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7722 3.0000 -0.2278 0.0200 BUMP NH2_5 C_101 1.5873 2.5000 -0.9127 0.0200 BUMP NH2_5 O_101 2.0710 2.7000 -0.6290 0.0200 BUMP NH2_45 ND2_106 2.8902 3.0000 -0.1098 0.0200 BUMP CG1_109 N_110 2.5661 2.8000 -0.2339 0.0200 BUMP CG_79 O_112 3.0997 3.3000 -0.2003 0.0200 BUMP CB_79 CA_113 2.7637 3.3000 -0.5363 0.0200 BUMP CG_79 CA_113 3.0749 3.3000 -0.2251 0.0200 BUMP CB_79 C_113 2.5254 3.3000 -0.7746 0.0200 BUMP CG_79 C_113 2.4114 2.8000 -0.3886 0.0200 BUMP CB_79 O_113 2.2724 2.8000 -0.5276 0.0200 BUMP CG_79 O_113 2.0480 2.5000 -0.4520 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6580 3.3000 -0.6420 0.0200 BUMP CD1_78 C_116 2.0697 2.8000 -0.7303 0.0200 BUMP CD1_78 O_116 2.8578 3.0000 -0.1422 0.0200 BUMP NH1_45 CE_116 3.0827 3.3000 -0.2173 0.0200 BUMP CG_77 CE_116 2.4125 3.0000 -0.5875 0.0200 BUMP ND2_77 CE_116 2.7994 3.0000 -0.2006 0.0200 BUMP CG_77 NZ_116 2.3825 2.7000 -0.3175 0.0200 BUMP ND2_77 NZ_116 2.8967 3.0000 -0.1033 0.0200 BUMP CD1_78 N_117 2.5221 3.3000 -0.7779 0.0200 BUMP CD1_78 CA_117 2.3367 2.8000 -0.4633 0.0200 BUMP CB_90 O_117 3.1467 3.3000 -0.1533 0.0200 BUMP CB_82 CG2_118 2.8293 3.3000 -0.4707 0.0200 BUMP CG_87 CB_119 1.9656 2.8000 -0.8344 0.0200 BUMP OD2_87 CB_119 2.3161 2.8000 -0.4839 0.0200 BUMP OD2_87 CG_119 2.0476 2.3000 -0.2524 0.0200 BUMP OD2_87 OD2_119 3.0111 3.3000 -0.2889 0.0200 BUMP CG_70 CD_125 2.1951 3.3000 -1.1049 0.0200 BUMP CD_70 CD_125 2.5663 3.0000 -0.4337 0.0200 BUMP CA_68 NE_125 2.0020 3.0000 -0.9980 0.0200 BUMP C_68 NE_125 1.9837 2.5000 -0.5163 0.0200 BUMP O_68 NE_125 2.4155 3.0000 -0.5845 0.0200 BUMP CD_70 NE_125 2.7715 3.3000 -0.5285 0.0200 BUMP CA_68 CZ_125 1.4972 3.3000 -1.8028 0.0200 BUMP C_68 CZ_125 1.2244 2.8000 -1.5756 0.0200 BUMP O_68 CZ_125 1.9487 3.0000 -1.0513 0.0200 BUMP N_69 CZ_125 2.2762 3.3000 -1.0238 0.0200 BUMP CA_69 CZ_125 2.9712 3.3000 -0.3288 0.0200 BUMP C_69 CZ_125 2.8355 3.0000 -0.1645 0.0200 BUMP N_70 CZ_125 2.1066 3.3000 -1.1934 0.0200 BUMP CD_70 CZ_125 2.5597 3.0000 -0.4403 0.0200 BUMP C_68 NH1_125 2.3700 2.5000 -0.1300 0.0200 BUMP O_68 NH1_125 2.3335 2.7000 -0.3665 0.0200 BUMP N_69 NH1_125 1.7936 3.0000 -1.2064 0.0200 BUMP CA_69 NH1_125 2.0848 3.0000 -0.9152 0.0200 BUMP C_69 NH1_125 1.8160 2.7000 -0.8840 0.0200 BUMP N_70 NH1_125 2.6936 3.0000 -0.3064 0.0200 BUMP CG_70 NH1_125 1.3082 3.0000 -1.6918 0.0200 BUMP CD_70 NH1_125 2.4115 3.0000 -0.5885 0.0200 BUMP CA_68 NH2_125 1.1283 3.0000 -1.8717 0.0200 BUMP C_68 NH2_125 0.5087 2.5000 -1.9913 0.0200 BUMP O_68 NH2_125 2.8331 3.0000 -0.1669 0.0200 BUMP CB_68 NH2_125 1.9258 2.7000 -0.7742 0.0200 BUMP N_69 NH2_125 2.4362 3.0000 -0.5638 0.0200 BUMP CA_69 NH2_125 2.2420 2.8000 -0.5580 0.0200 BUMP O_67 CA_126 3.0146 3.3000 -0.2854 0.0200 BUMP CB_109 CD_128 2.8901 3.3000 -0.4099 0.0200 BUMP CG2_109 CD_128 1.9324 3.0000 -1.0676 0.0200 BUMP CB_109 NE_128 1.4560 3.0000 -1.5440 0.0200 BUMP CG2_109 NE_128 2.3557 3.3000 -0.9443 0.0200 BUMP CA_109 CZ_128 1.7993 3.3000 -1.5007 0.0200 BUMP CB_109 CZ_128 1.6067 3.3000 -1.6933 0.0200 BUMP CG2_109 CZ_128 2.7406 3.0000 -0.2594 0.0200 BUMP NH2_112 CZ_128 2.8815 3.0000 -0.1185 0.0200 BUMP CA_109 NH1_128 2.7493 3.0000 -0.2507 0.0200 BUMP CB_109 NH1_128 2.9353 3.0000 -0.0647 0.0200 BUMP CG2_109 NH1_128 2.5639 3.0000 -0.4361 0.0200 BUMP CZ_112 NH1_128 2.0076 2.7000 -0.6924 0.0200 BUMP NH2_112 NH1_128 2.9129 3.0000 -0.0871 0.0200 BUMP CG_128 NH1_128 1.7798 3.0000 -1.2202 0.0200 BUMP CA_109 NH2_128 2.1603 3.0000 -0.8397 0.0200 BUMP C_109 NH2_128 2.1155 2.5000 -0.3845 0.0200 BUMP O_109 NH2_128 1.8670 3.0000 -1.1330 0.0200 BUMP CB_109 NH2_128 1.4939 3.0000 -1.5061 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 135. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.742 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.151; Restrained GooF = 70.136 for 3203 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15929 0.01231 0.000 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.006 Maximum = 0.023 for rotZ N_1 Max. shift = 0.007 A for NH2_125 No correlation matrix elements larger than 0.500 Least-squares cycle 18 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 18 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 3.1158 3.3000 -0.1842 0.0200 BUMP CG_7 CB_47 3.0256 3.3000 -0.2744 0.0200 BUMP CD_7 CB_47 2.7281 2.8000 -0.0719 0.0200 BUMP CG_7 OG1_47 2.7242 2.8000 -0.0758 0.0200 BUMP O_56 C_57 2.7901 3.0000 -0.2099 0.0200 BUMP CB_50 NH1_61 2.5346 2.8000 -0.2654 0.0200 BUMP OH_23 CZ_68 1.6891 2.5000 -0.8109 0.0200 BUMP OH_23 NH2_68 2.7230 2.8000 -0.0770 0.0200 BUMP O_69 C_70 3.2093 3.3000 -0.0907 0.0200 BUMP CA_2 CG_73 2.4092 3.3000 -0.8908 0.0200 BUMP C_2 CG_73 1.8170 2.8000 -0.9830 0.0200 BUMP O_2 CG_73 3.0413 3.3000 -0.2587 0.0200 BUMP CB_2 CG_73 3.0132 3.3000 -0.2868 0.0200 BUMP CG1_2 CG_73 2.3989 3.3000 -0.9011 0.0200 BUMP C_2 CD_73 1.5774 2.8000 -1.2226 0.0200 BUMP O_2 CD_73 2.8263 3.0000 -0.1737 0.0200 BUMP N_3 CD_73 2.6380 3.3000 -0.6620 0.0200 BUMP CA_3 CD_73 2.4166 3.3000 -0.8834 0.0200 BUMP C_3 CD_73 2.7559 3.0000 -0.2441 0.0200 BUMP N_4 CD_73 1.6660 3.0000 -1.3340 0.0200 BUMP C_2 NE_73 1.2828 2.5000 -1.2172 0.0200 BUMP O_2 NE_73 1.7788 2.7000 -0.9212 0.0200 BUMP N_3 NE_73 1.5852 3.0000 -1.4148 0.0200 BUMP CA_3 NE_73 2.2654 3.0000 -0.7346 0.0200 BUMP C_3 NE_73 2.7801 3.3000 -0.5199 0.0200 BUMP C_2 CZ_73 2.4230 2.8000 -0.3770 0.0200 BUMP O_2 CZ_73 2.5460 3.0000 -0.4540 0.0200 BUMP N_3 CZ_73 1.7188 3.3000 -1.5812 0.0200 BUMP CA_3 CZ_73 2.7105 3.3000 -0.5895 0.0200 BUMP C_3 CZ_73 2.6120 3.3000 -0.6880 0.0200 BUMP CB_3 CZ_73 2.8993 3.3000 -0.4007 0.0200 BUMP CG_3 CZ_73 2.9204 3.0000 -0.0796 0.0200 BUMP N_4 CZ_73 2.5187 2.8000 -0.2813 0.0200 BUMP OE1_7 CZ_73 2.8634 3.0000 -0.1366 0.0200 BUMP CE_1 NH1_73 2.1148 3.0000 -0.8852 0.0200 BUMP CA_3 NH1_73 2.2552 3.0000 -0.7448 0.0200 BUMP CB_3 NH1_73 1.8711 3.0000 -1.1289 0.0200 BUMP CG_3 NH1_73 2.3614 3.0000 -0.6386 0.0200 BUMP CD1_3 NH1_73 2.4728 3.0000 -0.5272 0.0200 BUMP CD2_3 NH1_73 2.7176 3.0000 -0.2824 0.0200 BUMP CA_3 NH2_73 2.2177 3.0000 -0.7823 0.0200 BUMP CD_7 NH2_73 1.2365 2.5000 -1.2635 0.0200 BUMP OE1_7 NH2_73 2.7424 3.0000 -0.2576 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7741 3.0000 -0.2259 0.0200 BUMP NH2_5 C_101 1.5884 2.5000 -0.9116 0.0200 BUMP NH2_5 O_101 2.0702 2.7000 -0.6298 0.0200 BUMP NH2_45 ND2_106 2.8899 3.0000 -0.1101 0.0200 BUMP CG1_109 N_110 2.5648 2.8000 -0.2352 0.0200 BUMP CG_79 O_112 3.0998 3.3000 -0.2002 0.0200 BUMP CB_79 CA_113 2.7672 3.3000 -0.5328 0.0200 BUMP CG_79 CA_113 3.0726 3.3000 -0.2274 0.0200 BUMP CB_79 C_113 2.5261 3.3000 -0.7739 0.0200 BUMP CG_79 C_113 2.4092 2.8000 -0.3908 0.0200 BUMP CB_79 O_113 2.2741 2.8000 -0.5259 0.0200 BUMP CG_79 O_113 2.0445 2.5000 -0.4555 0.0200 BUMP O_16 NH1_114 3.2089 3.3000 -0.0911 0.0200 BUMP CD1_111 CB_115 2.6552 3.3000 -0.6448 0.0200 BUMP CD1_78 C_116 2.0693 2.8000 -0.7307 0.0200 BUMP CD1_78 O_116 2.8623 3.0000 -0.1377 0.0200 BUMP NH1_45 CE_116 3.0797 3.3000 -0.2203 0.0200 BUMP CG_77 CE_116 2.4119 3.0000 -0.5881 0.0200 BUMP ND2_77 CE_116 2.7998 3.0000 -0.2002 0.0200 BUMP CG_77 NZ_116 2.3861 2.7000 -0.3139 0.0200 BUMP ND2_77 NZ_116 2.8909 3.0000 -0.1091 0.0200 BUMP CD1_78 N_117 2.5148 3.3000 -0.7852 0.0200 BUMP CD1_78 CA_117 2.3339 2.8000 -0.4661 0.0200 BUMP CB_90 O_117 3.1407 3.3000 -0.1593 0.0200 BUMP CB_82 CG2_118 2.8283 3.3000 -0.4717 0.0200 BUMP CG_87 CB_119 1.9674 2.8000 -0.8326 0.0200 BUMP OD2_87 CB_119 2.3131 2.8000 -0.4869 0.0200 BUMP OD2_87 CG_119 2.0418 2.3000 -0.2582 0.0200 BUMP OD2_87 OD2_119 3.0040 3.3000 -0.2960 0.0200 BUMP CG_70 CD_125 2.1897 3.3000 -1.1103 0.0200 BUMP CD_70 CD_125 2.5734 3.0000 -0.4266 0.0200 BUMP CA_68 NE_125 2.0060 3.0000 -0.9940 0.0200 BUMP C_68 NE_125 1.9812 2.5000 -0.5188 0.0200 BUMP O_68 NE_125 2.4115 3.0000 -0.5885 0.0200 BUMP CD_70 NE_125 2.7796 3.3000 -0.5204 0.0200 BUMP CA_68 CZ_125 1.5053 3.3000 -1.7947 0.0200 BUMP C_68 CZ_125 1.2233 2.8000 -1.5767 0.0200 BUMP O_68 CZ_125 1.9577 3.0000 -1.0423 0.0200 BUMP N_69 CZ_125 2.2800 3.3000 -1.0200 0.0200 BUMP CA_69 CZ_125 2.9755 3.3000 -0.3245 0.0200 BUMP C_69 CZ_125 2.8377 3.0000 -0.1623 0.0200 BUMP N_70 CZ_125 2.1042 3.3000 -1.1958 0.0200 BUMP CD_70 CZ_125 2.5658 3.0000 -0.4342 0.0200 BUMP C_68 NH1_125 2.3709 2.5000 -0.1291 0.0200 BUMP O_68 NH1_125 2.3427 2.7000 -0.3573 0.0200 BUMP N_69 NH1_125 1.8005 3.0000 -1.1995 0.0200 BUMP CA_69 NH1_125 2.0928 3.0000 -0.9072 0.0200 BUMP C_69 NH1_125 1.8215 2.7000 -0.8785 0.0200 BUMP N_70 NH1_125 2.6895 3.0000 -0.3105 0.0200 BUMP CG_70 NH1_125 1.3073 3.0000 -1.6927 0.0200 BUMP CD_70 NH1_125 2.4206 3.0000 -0.5794 0.0200 BUMP CA_68 NH2_125 1.1390 3.0000 -1.8610 0.0200 BUMP C_68 NH2_125 0.5051 2.5000 -1.9949 0.0200 BUMP O_68 NH2_125 2.8383 3.0000 -0.1617 0.0200 BUMP CB_68 NH2_125 1.9349 2.7000 -0.7651 0.0200 BUMP N_69 NH2_125 2.4399 3.0000 -0.5601 0.0200 BUMP CA_69 NH2_125 3.2378 3.3000 -0.0622 0.0200 BUMP C_67 CA_126 2.2361 2.8000 -0.5639 0.0200 BUMP O_67 CA_126 3.0138 3.3000 -0.2862 0.0200 BUMP CB_109 CD_128 2.8852 3.3000 -0.4148 0.0200 BUMP CG2_109 CD_128 1.9349 3.0000 -1.0651 0.0200 BUMP CB_109 NE_128 1.4515 3.0000 -1.5485 0.0200 BUMP CG2_109 NE_128 2.3577 3.3000 -0.9423 0.0200 BUMP CA_109 CZ_128 1.8032 3.3000 -1.4968 0.0200 BUMP CB_109 CZ_128 1.6040 3.3000 -1.6960 0.0200 BUMP CG2_109 CZ_128 2.7381 3.0000 -0.2619 0.0200 BUMP NH2_112 CZ_128 2.8817 3.0000 -0.1183 0.0200 BUMP CA_109 NH1_128 2.7504 3.0000 -0.2496 0.0200 BUMP CB_109 NH1_128 2.9325 3.0000 -0.0675 0.0200 BUMP CG2_109 NH1_128 2.5575 3.0000 -0.4425 0.0200 BUMP CZ_112 NH1_128 2.0021 2.7000 -0.6979 0.0200 BUMP NH2_112 NH1_128 2.9128 3.0000 -0.0872 0.0200 BUMP CG_128 NH1_128 1.7861 3.0000 -1.2139 0.0200 BUMP CA_109 NH2_128 2.1614 3.0000 -0.8386 0.0200 BUMP C_109 NH2_128 2.1120 2.5000 -0.3880 0.0200 BUMP O_109 NH2_128 1.8738 3.0000 -1.1262 0.0200 BUMP CB_109 NH2_128 1.4952 3.0000 -1.5048 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 135. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.741 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.152; Restrained GooF = 70.057 for 3203 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15928 0.01229 0.000 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.006 Maximum = 0.021 for rotZ N_1 Max. shift = 0.006 A for NH2_125 No correlation matrix elements larger than 0.500 Least-squares cycle 19 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 19 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 3.1160 3.3000 -0.1840 0.0200 BUMP CG_7 CB_47 3.0248 3.3000 -0.2752 0.0200 BUMP CD_7 CB_47 2.7279 2.8000 -0.0721 0.0200 BUMP CG_7 OG1_47 2.7243 2.8000 -0.0757 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5321 2.8000 -0.2679 0.0200 BUMP OH_23 CZ_68 1.6852 2.5000 -0.8148 0.0200 BUMP OH_23 NH2_68 2.7229 2.8000 -0.0771 0.0200 BUMP O_69 C_70 3.2091 3.3000 -0.0909 0.0200 BUMP CA_2 CG_73 2.4077 3.3000 -0.8923 0.0200 BUMP C_2 CG_73 1.8136 2.8000 -0.9864 0.0200 BUMP O_2 CG_73 3.0427 3.3000 -0.2573 0.0200 BUMP CB_2 CG_73 3.0166 3.3000 -0.2834 0.0200 BUMP CG1_2 CG_73 2.3997 3.3000 -0.9003 0.0200 BUMP C_2 CD_73 1.5768 2.8000 -1.2232 0.0200 BUMP O_2 CD_73 2.8270 3.0000 -0.1730 0.0200 BUMP N_3 CD_73 2.6374 3.3000 -0.6626 0.0200 BUMP CA_3 CD_73 2.4178 3.3000 -0.8822 0.0200 BUMP C_3 CD_73 2.7559 3.0000 -0.2441 0.0200 BUMP N_4 CD_73 1.6685 3.0000 -1.3315 0.0200 BUMP C_2 NE_73 1.2841 2.5000 -1.2159 0.0200 BUMP O_2 NE_73 1.7814 2.7000 -0.9186 0.0200 BUMP N_3 NE_73 1.5862 3.0000 -1.4138 0.0200 BUMP CA_3 NE_73 2.2682 3.0000 -0.7318 0.0200 BUMP C_3 NE_73 2.7836 3.3000 -0.5164 0.0200 BUMP C_2 CZ_73 2.4260 2.8000 -0.3740 0.0200 BUMP O_2 CZ_73 2.5500 3.0000 -0.4500 0.0200 BUMP N_3 CZ_73 1.7227 3.3000 -1.5773 0.0200 BUMP CA_3 CZ_73 2.7146 3.3000 -0.5854 0.0200 BUMP C_3 CZ_73 2.6140 3.3000 -0.6860 0.0200 BUMP CB_3 CZ_73 2.8988 3.3000 -0.4012 0.0200 BUMP CG_3 CZ_73 2.9232 3.0000 -0.0768 0.0200 BUMP N_4 CZ_73 2.5160 2.8000 -0.2840 0.0200 BUMP OE1_7 CZ_73 2.8595 3.0000 -0.1405 0.0200 BUMP CE_1 NH1_73 2.1192 3.0000 -0.8808 0.0200 BUMP CA_3 NH1_73 2.2587 3.0000 -0.7413 0.0200 BUMP CB_3 NH1_73 1.8718 3.0000 -1.1282 0.0200 BUMP CG_3 NH1_73 2.3599 3.0000 -0.6401 0.0200 BUMP CD1_3 NH1_73 2.4732 3.0000 -0.5268 0.0200 BUMP CD2_3 NH1_73 2.7212 3.0000 -0.2788 0.0200 BUMP CA_3 NH2_73 2.2137 3.0000 -0.7863 0.0200 BUMP CD_7 NH2_73 1.2336 2.5000 -1.2664 0.0200 BUMP OE1_7 NH2_73 2.7405 3.0000 -0.2595 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.7754 3.0000 -0.2246 0.0200 BUMP NH2_5 C_101 1.5892 2.5000 -0.9108 0.0200 BUMP NH2_5 O_101 2.0696 2.7000 -0.6304 0.0200 BUMP NH2_45 ND2_106 2.8897 3.0000 -0.1103 0.0200 BUMP CG1_109 N_110 2.5637 2.8000 -0.2363 0.0200 BUMP CG_79 O_112 3.0995 3.3000 -0.2005 0.0200 BUMP CB_79 CA_113 2.7703 3.3000 -0.5297 0.0200 BUMP CG_79 CA_113 3.0702 3.3000 -0.2298 0.0200 BUMP CB_79 C_113 2.5270 3.3000 -0.7730 0.0200 BUMP CG_79 C_113 2.4067 2.8000 -0.3933 0.0200 BUMP CB_79 O_113 2.2756 2.8000 -0.5244 0.0200 BUMP CG_79 O_113 2.0416 2.5000 -0.4584 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6525 3.3000 -0.6475 0.0200 BUMP CD1_78 C_116 2.0689 2.8000 -0.7311 0.0200 BUMP CD1_78 O_116 2.8664 3.0000 -0.1336 0.0200 BUMP NH1_45 CE_116 3.0771 3.3000 -0.2229 0.0200 BUMP CG_77 CE_116 2.4114 3.0000 -0.5886 0.0200 BUMP ND2_77 CE_116 2.7999 3.0000 -0.2001 0.0200 BUMP CG_77 NZ_116 2.3892 2.7000 -0.3108 0.0200 BUMP ND2_77 NZ_116 2.8858 3.0000 -0.1142 0.0200 BUMP CD1_78 N_117 2.5077 3.3000 -0.7923 0.0200 BUMP CD1_78 CA_117 2.3312 2.8000 -0.4688 0.0200 BUMP CB_90 O_117 3.1354 3.3000 -0.1646 0.0200 BUMP CB_82 CG2_118 2.8277 3.3000 -0.4723 0.0200 BUMP CG_87 CB_119 1.9691 2.8000 -0.8309 0.0200 BUMP OD2_87 CB_119 2.3099 2.8000 -0.4901 0.0200 BUMP OD2_87 CG_119 2.0365 2.3000 -0.2635 0.0200 BUMP OD2_87 OD2_119 2.9974 3.3000 -0.3026 0.0200 BUMP CG_70 CD_125 2.1849 3.3000 -1.1151 0.0200 BUMP CD_70 CD_125 2.5799 3.0000 -0.4201 0.0200 BUMP CA_68 NE_125 2.0095 3.0000 -0.9905 0.0200 BUMP C_68 NE_125 1.9785 2.5000 -0.5215 0.0200 BUMP O_68 NE_125 2.4076 3.0000 -0.5924 0.0200 BUMP CD_70 NE_125 2.7870 3.3000 -0.5130 0.0200 BUMP CA_68 CZ_125 1.5130 3.3000 -1.7870 0.0200 BUMP C_68 CZ_125 1.2228 2.8000 -1.5772 0.0200 BUMP O_68 CZ_125 1.9662 3.0000 -1.0338 0.0200 BUMP N_69 CZ_125 2.2835 3.3000 -1.0165 0.0200 BUMP CA_69 CZ_125 2.9791 3.3000 -0.3209 0.0200 BUMP C_69 CZ_125 2.8392 3.0000 -0.1608 0.0200 BUMP N_70 CZ_125 2.1017 3.3000 -1.1983 0.0200 BUMP CD_70 CZ_125 2.5721 3.0000 -0.4279 0.0200 BUMP C_68 NH1_125 2.3726 2.5000 -0.1274 0.0200 BUMP O_68 NH1_125 2.3514 2.7000 -0.3486 0.0200 BUMP N_69 NH1_125 1.8070 3.0000 -1.1930 0.0200 BUMP CA_69 NH1_125 2.0995 3.0000 -0.9005 0.0200 BUMP C_69 NH1_125 1.8257 2.7000 -0.8743 0.0200 BUMP N_70 NH1_125 2.6854 3.0000 -0.3146 0.0200 BUMP CG_70 NH1_125 1.3061 3.0000 -1.6939 0.0200 BUMP CD_70 NH1_125 2.4290 3.0000 -0.5710 0.0200 BUMP CA_68 NH2_125 1.1483 3.0000 -1.8517 0.0200 BUMP C_68 NH2_125 0.5025 2.5000 -1.9975 0.0200 BUMP O_68 NH2_125 2.8435 3.0000 -0.1565 0.0200 BUMP CB_68 NH2_125 1.9429 2.7000 -0.7571 0.0200 BUMP N_69 NH2_125 2.4426 3.0000 -0.5574 0.0200 BUMP CA_69 NH2_125 3.2348 3.3000 -0.0652 0.0200 BUMP C_67 CA_126 2.2310 2.8000 -0.5690 0.0200 BUMP O_67 CA_126 3.0127 3.3000 -0.2873 0.0200 BUMP CB_109 CD_128 2.8809 3.3000 -0.4191 0.0200 BUMP CG2_109 CD_128 1.9369 3.0000 -1.0631 0.0200 BUMP CB_109 NE_128 1.4477 3.0000 -1.5523 0.0200 BUMP CG2_109 NE_128 2.3595 3.3000 -0.9405 0.0200 BUMP CA_109 CZ_128 1.8067 3.3000 -1.4933 0.0200 BUMP CB_109 CZ_128 1.6020 3.3000 -1.6980 0.0200 BUMP CG2_109 CZ_128 3.2385 3.3000 -0.0615 0.0200 BUMP CZ_112 CZ_128 2.7358 3.0000 -0.2642 0.0200 BUMP NH2_112 CZ_128 2.8819 3.0000 -0.1181 0.0200 BUMP CA_109 NH1_128 2.7512 3.0000 -0.2488 0.0200 BUMP CB_109 NH1_128 2.9300 3.0000 -0.0700 0.0200 BUMP CG2_109 NH1_128 2.5520 3.0000 -0.4480 0.0200 BUMP CZ_112 NH1_128 1.9974 2.7000 -0.7026 0.0200 BUMP NH2_112 NH1_128 2.9128 3.0000 -0.0872 0.0200 BUMP CG_128 NH1_128 1.7915 3.0000 -1.2085 0.0200 BUMP CA_109 NH2_128 2.1621 3.0000 -0.8379 0.0200 BUMP C_109 NH2_128 2.1085 2.5000 -0.3915 0.0200 BUMP O_109 NH2_128 1.8804 3.0000 -1.1196 0.0200 BUMP CB_109 NH2_128 1.4967 3.0000 -1.5033 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3811 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4586 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 135. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.740 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.152; Restrained GooF = 69.987 for 3203 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15928 0.01228 0.000 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.005 Maximum = 0.019 for rotZ N_1 Max. shift = 0.006 A for NH2_128 No correlation matrix elements larger than 0.500 Least-squares cycle 20 Maximum vector length = 511 Memory required = 76089 / 33278 wR2 = 0.8118 before cycle 20 for 2997 data and 9 / 1010 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 3.1161 3.3000 -0.1839 0.0200 BUMP CG_7 CB_47 3.0240 3.3000 -0.2760 0.0200 BUMP CD_7 CB_47 2.7274 2.8000 -0.0726 0.0200 BUMP CG_7 OG1_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7904 3.0000 -0.2096 0.0200 BUMP CB_50 NH1_61 2.5294 2.8000 -0.2706 0.0200 BUMP OH_23 CZ_68 1.6811 2.5000 -0.8189 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.2089 3.3000 -0.0911 0.0200 BUMP CA_2 CG_73 2.4065 3.3000 -0.8935 0.0200 BUMP C_2 CG_73 1.8106 2.8000 -0.9894 0.0200 BUMP O_2 CG_73 3.0443 3.3000 -0.2557 0.0200 BUMP CB_2 CG_73 3.0196 3.3000 -0.2804 0.0200 BUMP CG1_2 CG_73 2.4002 3.3000 -0.8998 0.0200 BUMP C_2 CD_73 1.5760 2.8000 -1.2240 0.0200 BUMP O_2 CD_73 2.8275 3.0000 -0.1725 0.0200 BUMP N_3 CD_73 2.6372 3.3000 -0.6628 0.0200 BUMP CA_3 CD_73 2.4191 3.3000 -0.8809 0.0200 BUMP C_3 CD_73 2.7562 3.0000 -0.2438 0.0200 BUMP N_4 CD_73 1.6710 3.0000 -1.3290 0.0200 BUMP C_2 NE_73 1.2850 2.5000 -1.2150 0.0200 BUMP O_2 NE_73 1.7838 2.7000 -0.9162 0.0200 BUMP N_3 NE_73 1.5871 3.0000 -1.4129 0.0200 BUMP CA_3 NE_73 2.2704 3.0000 -0.7296 0.0200 BUMP C_3 NE_73 2.7868 3.3000 -0.5132 0.0200 BUMP C_2 CZ_73 2.4284 2.8000 -0.3716 0.0200 BUMP O_2 CZ_73 2.5534 3.0000 -0.4466 0.0200 BUMP N_3 CZ_73 1.7264 3.3000 -1.5736 0.0200 BUMP CA_3 CZ_73 2.7184 3.3000 -0.5816 0.0200 BUMP C_3 CZ_73 2.6158 3.3000 -0.6842 0.0200 BUMP CB_3 CZ_73 2.8987 3.3000 -0.4013 0.0200 BUMP CG_3 CZ_73 2.9258 3.0000 -0.0742 0.0200 BUMP N_4 CZ_73 2.5137 2.8000 -0.2863 0.0200 BUMP OE1_7 CZ_73 2.8561 3.0000 -0.1439 0.0200 BUMP CE_1 NH1_73 2.1230 3.0000 -0.8770 0.0200 BUMP CA_3 NH1_73 2.2615 3.0000 -0.7385 0.0200 BUMP CB_3 NH1_73 1.8726 3.0000 -1.1274 0.0200 BUMP CG_3 NH1_73 2.3586 3.0000 -0.6414 0.0200 BUMP CD1_3 NH1_73 2.4736 3.0000 -0.5264 0.0200 BUMP CD2_3 NH1_73 2.7246 3.0000 -0.2754 0.0200 BUMP CA_3 NH2_73 2.2103 3.0000 -0.7897 0.0200 BUMP CD_7 NH2_73 1.2311 2.5000 -1.2689 0.0200 BUMP OE1_7 NH2_73 2.7389 3.0000 -0.2611 0.0200 BUMP CG_45 ND2_77 2.6320 2.8000 -0.1680 0.0200 BUMP O_88 C_89 2.7768 3.0000 -0.2232 0.0200 BUMP NH2_5 C_101 1.5900 2.5000 -0.9100 0.0200 BUMP NH2_5 O_101 2.0687 2.7000 -0.6313 0.0200 BUMP NH2_45 ND2_106 2.8901 3.0000 -0.1099 0.0200 BUMP CG1_109 N_110 2.5630 2.8000 -0.2370 0.0200 BUMP CG_79 O_112 3.0996 3.3000 -0.2004 0.0200 BUMP CB_79 CA_113 2.7733 3.3000 -0.5267 0.0200 BUMP CG_79 CA_113 3.0682 3.3000 -0.2318 0.0200 BUMP CB_79 C_113 2.5278 3.3000 -0.7722 0.0200 BUMP CG_79 C_113 2.4049 2.8000 -0.3951 0.0200 BUMP CB_79 O_113 2.2771 2.8000 -0.5229 0.0200 BUMP CG_79 O_113 2.0392 2.5000 -0.4608 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6503 3.3000 -0.6497 0.0200 BUMP CD1_78 C_116 2.0688 2.8000 -0.7312 0.0200 BUMP CD1_78 O_116 2.8698 3.0000 -0.1302 0.0200 BUMP NH1_45 CE_116 3.0746 3.3000 -0.2254 0.0200 BUMP CG_77 CE_116 2.4109 3.0000 -0.5891 0.0200 BUMP ND2_77 CE_116 2.8002 3.0000 -0.1998 0.0200 BUMP CG_77 NZ_116 2.3922 2.7000 -0.3078 0.0200 BUMP ND2_77 NZ_116 2.8812 3.0000 -0.1188 0.0200 BUMP CD1_78 N_117 2.5017 3.3000 -0.7983 0.0200 BUMP CD1_78 CA_117 2.3288 2.8000 -0.4712 0.0200 BUMP CB_90 O_117 3.1306 3.3000 -0.1694 0.0200 BUMP CB_82 CG2_118 2.8270 3.3000 -0.4730 0.0200 BUMP CG_87 CB_119 1.9705 2.8000 -0.8295 0.0200 BUMP OD2_87 CB_119 2.3072 2.8000 -0.4928 0.0200 BUMP OD2_87 CG_119 2.0317 2.3000 -0.2683 0.0200 BUMP OD2_87 OD2_119 2.9915 3.3000 -0.3085 0.0200 BUMP CG_70 CD_125 2.1804 3.3000 -1.1196 0.0200 BUMP CD_70 CD_125 2.5857 3.0000 -0.4143 0.0200 BUMP CA_68 NE_125 2.0130 3.0000 -0.9870 0.0200 BUMP C_68 NE_125 1.9765 2.5000 -0.5235 0.0200 BUMP O_68 NE_125 2.4040 3.0000 -0.5960 0.0200 BUMP CD_70 NE_125 2.7939 3.3000 -0.5061 0.0200 BUMP CA_68 CZ_125 1.5199 3.3000 -1.7801 0.0200 BUMP C_68 CZ_125 1.2225 2.8000 -1.5775 0.0200 BUMP O_68 CZ_125 1.9733 3.0000 -1.0267 0.0200 BUMP N_69 CZ_125 2.2861 3.3000 -1.0139 0.0200 BUMP CA_69 CZ_125 2.9822 3.3000 -0.3178 0.0200 BUMP C_69 CZ_125 2.8404 3.0000 -0.1596 0.0200 BUMP N_70 CZ_125 2.0991 3.3000 -1.2009 0.0200 BUMP CD_70 CZ_125 2.5774 3.0000 -0.4226 0.0200 BUMP C_68 NH1_125 2.3738 2.5000 -0.1262 0.0200 BUMP O_68 NH1_125 2.3589 2.7000 -0.3411 0.0200 BUMP N_69 NH1_125 1.8125 3.0000 -1.1875 0.0200 BUMP CA_69 NH1_125 2.1058 3.0000 -0.8942 0.0200 BUMP C_69 NH1_125 1.8297 2.7000 -0.8703 0.0200 BUMP N_70 NH1_125 2.6818 3.0000 -0.3182 0.0200 BUMP CG_70 NH1_125 1.3050 3.0000 -1.6950 0.0200 BUMP CD_70 NH1_125 2.4364 3.0000 -0.5636 0.0200 BUMP CA_68 NH2_125 1.1566 3.0000 -1.8434 0.0200 BUMP C_68 NH2_125 0.5004 2.5000 -1.9996 0.0200 BUMP O_68 NH2_125 2.8482 3.0000 -0.1518 0.0200 BUMP CB_68 NH2_125 1.9498 2.7000 -0.7502 0.0200 BUMP N_69 NH2_125 2.4449 3.0000 -0.5551 0.0200 BUMP CA_69 NH2_125 3.2321 3.3000 -0.0679 0.0200 BUMP C_67 CA_126 2.2265 2.8000 -0.5735 0.0200 BUMP O_67 CA_126 3.0120 3.3000 -0.2880 0.0200 BUMP CB_109 CD_128 2.8770 3.3000 -0.4230 0.0200 BUMP CG2_109 CD_128 1.9389 3.0000 -1.0611 0.0200 BUMP CB_109 NE_128 1.4443 3.0000 -1.5557 0.0200 BUMP CG2_109 NE_128 2.3613 3.3000 -0.9387 0.0200 BUMP CA_109 CZ_128 1.8102 3.3000 -1.4898 0.0200 BUMP CB_109 CZ_128 1.6006 3.3000 -1.6994 0.0200 BUMP CG2_109 CZ_128 3.2350 3.3000 -0.0650 0.0200 BUMP CZ_112 CZ_128 2.7333 3.0000 -0.2667 0.0200 BUMP NH2_112 CZ_128 2.8825 3.0000 -0.1175 0.0200 BUMP CA_109 NH1_128 2.7526 3.0000 -0.2474 0.0200 BUMP CB_109 NH1_128 2.9284 3.0000 -0.0716 0.0200 BUMP CG2_109 NH1_128 2.5466 3.0000 -0.4534 0.0200 BUMP CZ_112 NH1_128 1.9926 2.7000 -0.7074 0.0200 BUMP NH2_112 NH1_128 2.9128 3.0000 -0.0872 0.0200 BUMP CG_128 NH1_128 1.7965 3.0000 -1.2035 0.0200 BUMP CA_109 NH2_128 2.1631 3.0000 -0.8369 0.0200 BUMP C_109 NH2_128 2.1056 2.5000 -0.3944 0.0200 BUMP O_109 NH2_128 1.8862 3.0000 -1.1138 0.0200 BUMP CB_109 NH2_128 1.4986 3.0000 -1.5014 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5262 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3812 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4587 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 133. 1025. 1389. 0. 161. 140. 350. 0. 0. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.000 0.000 0.000 rms deviation 0.745 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.000 0.000 0.000 GooF = S = 14.152; Restrained GooF = 69.936 for 3201 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.15928 0.01227 0.000 OSF 2 0.22204 9.99999 0.000 SWAT 1 3 1111.71472 9.99999 0.000 SWAT 2 Mean shift/esd = 0.005 Maximum = 0.017 for rotZ N_1 Max. shift = 0.005 A for NH2_125 No correlation matrix elements larger than 0.500 P1 lysozyme after mol rep ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq N_1 -0.76764 1.17549 0.91847 1.00000 0.20264 36.92641 0.69911 0.69911 0.69911 0.00000 0.00000 CA_1 -0.77553 1.15130 0.95679 1.00000 0.20264 36.92641 0.69911 0.69911 0.69911 0.00000 0.00000 C_1 -0.72704 1.10282 0.94673 1.00000 0.25330 36.92642 0.69911 0.69911 0.69911 0.00000 0.00000 O_1 -0.70704 1.07989 0.91077 1.00000 0.25330 36.92642 0.69911 0.69911 0.69911 0.00000 0.00000 CB_1 -0.83401 1.14679 0.96820 1.00000 0.25330 36.92642 0.69911 0.69911 0.69911 0.00000 0.00000 CG_1 -0.84066 1.11470 1.00286 1.00000 0.34196 36.92643 0.69911 0.69911 0.69911 0.00000 0.00000 CD_1 -0.89388 1.10469 1.01014 1.00000 0.44328 36.92645 0.69911 0.69911 0.69911 0.00000 0.00000 CE_1 -0.89751 1.07256 1.04561 1.00000 0.56993 36.92647 0.69912 0.69911 0.69911 0.00000 0.00000 NZ_1 -0.94205 1.05422 1.04663 1.00000 0.56993 36.92648 0.69912 0.69912 0.69911 0.00000 0.00000 N_2 -0.70638 1.08789 0.97727 1.00000 0.20264 36.92643 0.69911 0.69911 0.69911 0.00000 0.00000 CA_2 -0.65913 1.04301 0.97520 1.00000 0.20264 36.92645 0.69911 0.69911 0.69911 0.00000 0.00000 C_2 -0.68691 1.01124 1.00038 1.00000 0.25330 36.92646 0.69912 0.69911 0.69911 0.00000 0.00000 O_2 -0.71266 1.02119 1.03871 1.00000 0.25330 36.92646 0.69912 0.69911 0.69911 0.00000 0.00000 CB_2 -0.61274 1.04908 0.98943 1.00000 0.25330 36.92646 0.69911 0.69911 0.69911 0.00000 0.00000 CG1_2 -0.56205 1.00175 0.98535 1.00000 0.31663 36.92649 0.69911 0.69911 0.69911 0.00000 0.00000 CG2_2 -0.58585 1.08098 0.96395 1.00000 0.31663 36.92645 0.69911 0.69911 0.69911 0.00000 0.00000 N_3 -0.68461 0.97530 0.97904 1.00000 0.20264 36.92647 0.69912 0.69911 0.69911 0.00000 0.00000 CA_3 -0.71358 0.94419 1.00019 1.00000 0.20264 36.92648 0.69912 0.69911 0.69911 0.00000 0.00000 C_3 -0.67375 0.90793 1.02079 1.00000 0.25330 36.92651 0.69912 0.69911 0.69912 0.00000 0.00000 O_3 -0.62137 0.89604 1.00634 1.00000 0.25330 36.92653 0.69912 0.69911 0.69912 0.00000 0.00000 CB_3 -0.72985 0.92060 0.96984 1.00000 0.25330 36.92648 0.69912 0.69911 0.69912 0.00000 0.00000 CG_3 -0.78467 0.94655 0.96063 1.00000 0.31663 36.92646 0.69912 0.69911 0.69911 0.00000 0.00000 CD1_3 -0.83282 0.93751 0.98159 1.00000 0.31663 36.92647 0.69912 0.69911 0.69912 0.00000 0.00000 CD2_3 -0.78783 0.97835 0.93050 1.00000 0.31663 36.92644 0.69912 0.69911 0.69911 0.00000 0.00000 CE1_3 -0.88474 0.96012 0.97447 1.00000 0.31663 36.92647 0.69912 0.69911 0.69912 0.00000 0.00000 CE2_3 -0.83892 1.00066 0.92159 1.00000 0.31663 36.92643 0.69912 0.69911 0.69911 0.00000 0.00000 CZ_3 -0.88751 0.99220 0.94396 1.00000 0.31663 36.92645 0.69912 0.69911 0.69912 0.00000 0.00000 N_4 -0.70068 0.89078 1.05229 1.00000 0.20264 36.92653 0.69912 0.69911 0.69912 0.00000 0.00000 CA_4 -0.66936 0.84870 1.07049 1.00000 0.20264 36.92657 0.69912 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0.73663 1.00000 0.31663 36.92702 0.69916 0.69911 0.69913 0.00000 0.00000 N_121 -0.42413 0.30753 0.84327 1.00000 0.20264 36.92709 0.69916 0.69911 0.69913 0.00000 0.00000 CA_121 -0.47039 0.31287 0.88270 1.00000 0.20264 36.92707 0.69916 0.69911 0.69913 0.00000 0.00000 C_121 -0.46027 0.33348 0.91905 1.00000 0.25330 36.92708 0.69915 0.69911 0.69913 0.00000 0.00000 O_121 -0.50117 0.35263 0.95157 1.00000 0.25330 36.92706 0.69915 0.69911 0.69913 0.00000 0.00000 CB_121 -0.47726 0.26592 0.89052 1.00000 0.25330 36.92714 0.69916 0.69911 0.69913 0.00000 0.00000 CG_121 -0.53399 0.26843 0.88773 1.00000 0.34196 36.92708 0.69917 0.69911 0.69913 0.00000 0.00000 CD_121 -0.55005 0.23031 0.91011 1.00000 0.44328 36.92714 0.69917 0.69912 0.69914 0.00000 0.00000 OE1_121 -0.58870 0.23974 0.94377 1.00000 0.44328 36.92714 0.69917 0.69912 0.69914 0.00000 0.00000 NE2_121 -0.51872 0.18685 0.89026 1.00000 0.44328 36.92721 0.69918 0.69911 0.69914 0.00000 0.00000 N_122 -0.40783 0.32874 0.91542 1.00000 0.20264 36.92713 0.69915 0.69911 0.69913 0.00000 0.00000 CA_122 -0.39518 0.34899 0.94866 1.00000 0.20264 36.92714 0.69915 0.69911 0.69913 0.00000 0.00000 C_122 -0.42703 0.40249 0.95760 1.00000 0.25330 36.92706 0.69915 0.69911 0.69913 0.00000 0.00000 O_122 -0.43800 0.42188 0.99317 1.00000 0.25330 36.92705 0.69914 0.69911 0.69913 0.00000 0.00000 CB_122 -0.33105 0.33588 0.93773 1.00000 0.25330 36.92722 0.69915 0.69911 0.69913 0.00000 0.00000 N_123 -0.44074 0.42631 0.92690 1.00000 0.20264 36.92699 0.69914 0.69911 0.69913 0.00000 0.00000 CA_123 -0.47147 0.47784 0.93167 1.00000 0.20264 36.92691 0.69914 0.69911 0.69913 0.00000 0.00000 C_123 -0.53334 0.49550 0.95876 1.00000 0.25330 36.92687 0.69914 0.69911 0.69913 0.00000 0.00000 O_123 -0.56007 0.53824 0.97356 1.00000 0.25330 36.92682 0.69914 0.69911 0.69912 0.00000 0.00000 CB_123 -0.46557 0.49477 0.88717 1.00000 0.25330 36.92687 0.69914 0.69911 0.69912 0.00000 0.00000 CG_123 -0.40407 0.48528 0.86422 1.00000 0.31663 36.92692 0.69914 0.69911 0.69913 0.00000 0.00000 CD1_123 -0.36548 0.44960 0.83449 1.00000 0.31663 36.92698 0.69914 0.69911 0.69913 0.00000 0.00000 CD2_123 -0.37546 0.51425 0.87140 1.00000 0.31663 36.92692 0.69913 0.69911 0.69912 0.00000 0.00000 NE1_123 -0.31312 0.45437 0.82183 1.00000 0.31663 36.92702 0.69914 0.69911 0.69913 0.00000 0.00000 CE2_123 -0.31801 0.49263 0.84521 1.00000 0.31663 36.92698 0.69914 0.69911 0.69913 0.00000 0.00000 CE3_123 -0.39249 0.55539 0.89719 1.00000 0.31663 36.92687 0.69913 0.69911 0.69912 0.00000 0.00000 CZ2_123 -0.27945 0.51283 0.84421 1.00000 0.31663 36.92701 0.69913 0.69911 0.69913 0.00000 0.00000 CZ3_123 -0.35431 0.57515 0.89770 1.00000 0.31663 36.92689 0.69913 0.69911 0.69912 0.00000 0.00000 CH2_123 -0.29779 0.55328 0.87155 1.00000 0.31663 36.92696 0.69913 0.69911 0.69912 0.00000 0.00000 N_124 -0.55826 0.46429 0.96549 1.00000 0.20264 36.92690 0.69914 0.69911 0.69913 0.00000 0.00000 CA_124 -0.61886 0.48271 0.99447 1.00000 0.20264 36.92686 0.69914 0.69911 0.69913 0.00000 0.00000 C_124 -0.62348 0.45976 1.03436 1.00000 0.25330 36.92693 0.69915 0.69912 0.69913 0.00000 0.00000 O_124 -0.67162 0.46840 1.06060 1.00000 0.25330 36.92692 0.69915 0.69912 0.69913 0.00000 0.00000 CB_124 -0.65867 0.47793 0.97039 1.00000 0.25330 36.92683 0.69915 0.69912 0.69913 0.00000 0.00000 CG1_124 -0.63869 0.42614 0.95198 1.00000 0.31663 36.92688 0.69915 0.69912 0.69913 0.00000 0.00000 CG2_124 -0.66379 0.51068 0.93499 1.00000 0.31663 36.92677 0.69914 0.69911 0.69913 0.00000 0.00000 CD1_124 -0.68897 0.41870 0.94113 1.00000 0.31663 36.92686 0.69915 0.69912 0.69913 0.00000 0.00000 N_125 -0.57504 0.42948 1.03842 1.00000 0.20264 36.92699 0.69915 0.69912 0.69913 0.00000 0.00000 CA_125 -0.57459 0.40700 1.07733 1.00000 0.20264 36.92706 0.69915 0.69912 0.69913 0.00000 0.00000 C_125 -0.59938 0.44480 1.11458 1.00000 0.25330 36.92704 0.69915 0.69912 0.69913 0.00000 0.00000 O_125 -0.59207 0.48252 1.11301 1.00000 0.25330 36.92699 0.69914 0.69912 0.69913 0.00000 0.00000 CB_125 -0.51668 0.37055 1.07598 1.00000 0.25330 36.92714 0.69915 0.69912 0.69913 0.00000 0.00000 CG_125 -0.50455 0.36836 1.11781 1.00000 0.34196 36.92720 0.69915 0.69912 0.69913 0.00000 0.00000 CD_125 -0.44728 0.33111 1.11437 1.00000 0.44328 36.92729 0.69916 0.69912 0.69913 0.00000 0.00000 NE_125 -0.44201 0.31937 1.15557 1.00000 0.56993 36.92736 0.69916 0.69912 0.69913 0.00000 0.00000 CZ_125 -0.42423 0.27498 1.16542 1.00000 0.56993 36.92746 0.69916 0.69912 0.69914 0.00000 0.00000 NH1_125 -0.40718 0.23798 1.13733 1.00000 0.56993 36.92750 0.69917 0.69912 0.69914 0.00000 0.00000 NH2_125 -0.42716 0.26762 1.20524 1.00000 0.56993 36.92752 0.69916 0.69912 0.69914 0.00000 0.00000 N_126 -0.63092 0.43319 1.14891 1.00000 0.20264 36.92708 0.69915 0.69912 0.69913 0.00000 0.00000 CA_126 -0.65673 0.46367 1.18883 1.00000 0.20264 36.92708 0.69915 0.69912 0.69913 0.00000 0.00000 C_126 -0.71126 0.50464 1.19050 1.00000 0.25330 36.92701 0.69915 0.69912 0.69913 0.00000 0.00000 O_126 -0.74413 0.52749 1.22541 1.00000 0.25330 36.92702 0.69915 0.69912 0.69913 0.00000 0.00000 N_127 -0.72292 0.51391 1.15462 1.00000 0.20264 36.92696 0.69915 0.69912 0.69913 0.00000 0.00000 CA_127 -0.77563 0.55658 1.15624 1.00000 0.20264 36.92690 0.69914 0.69912 0.69912 0.00000 0.00000 C_127 -0.82938 0.54729 1.17175 1.00000 0.25330 36.92693 0.69915 0.69912 0.69913 0.00000 0.00000 O_127 -0.83170 0.50967 1.16068 1.00000 0.25330 36.92696 0.69915 0.69912 0.69913 0.00000 0.00000 CB_127 -0.77122 0.57268 1.11241 1.00000 0.25330 36.92683 0.69914 0.69912 0.69912 0.00000 0.00000 SG_127 -0.70528 0.58194 1.08963 1.00000 0.25330 36.92682 0.69914 0.69912 0.69912 0.00000 0.00000 N_128 -0.87467 0.58480 1.19330 1.00000 0.20264 36.92691 0.69914 0.69912 0.69912 0.00000 0.00000 CA_128 -0.93156 0.58221 1.20853 1.00000 0.20264 36.92694 0.69915 0.69912 0.69913 0.00000 0.00000 C_128 -0.95770 0.59352 1.17343 1.00000 0.25330 36.92689 0.69914 0.69912 0.69913 0.00000 0.00000 O_128 -0.98337 0.63378 1.16629 1.00000 0.25330 36.92685 0.69914 0.69912 0.69913 0.00000 0.00000 CB_128 -0.96821 0.61304 1.25007 1.00000 0.25330 36.92697 0.69914 0.69912 0.69913 0.00000 0.00000 CG_128 -1.02571 0.60979 1.26944 1.00000 0.34196 36.92702 0.69915 0.69913 0.69913 0.00000 0.00000 CD_128 -1.05803 0.64145 1.30991 1.00000 0.44328 36.92706 0.69915 0.69913 0.69913 0.00000 0.00000 NE_128 -1.06178 0.61431 1.34593 1.00000 0.56993 36.92714 0.69915 0.69913 0.69913 0.00000 0.00000 CZ_128 -1.08204 0.58028 1.35020 1.00000 0.56993 36.92720 0.69915 0.69913 0.69913 0.00000 0.00000 NH1_128 -1.09872 0.56621 1.32091 1.00000 0.56993 36.92718 0.69915 0.69913 0.69913 0.00000 0.00000 NH2_128 -1.08849 0.56116 1.38612 1.00000 0.56993 36.92729 0.69916 0.69913 0.69913 0.00000 0.00000 N_129 -0.94777 0.55681 1.14980 1.00000 0.20264 36.92690 0.69915 0.69912 0.69913 0.00000 0.00000 CA_129 -0.96146 0.54354 1.11543 1.00000 0.20264 36.92687 0.69915 0.69912 0.69913 0.00000 0.00000 C_129 -0.94621 0.48895 1.11620 1.00000 0.25330 36.92693 0.69915 0.69912 0.69913 0.00000 0.00000 OT1_129 -0.93668 0.47377 1.14969 1.00000 0.25330 36.92699 0.69916 0.69912 0.69913 0.00000 0.00000 CB_129 -0.93463 0.55498 1.07279 1.00000 0.25330 36.92681 0.69915 0.69912 0.69913 0.00000 0.00000 CG_129 -0.88235 0.56630 1.06050 1.00000 0.31663 36.92678 0.69914 0.69912 0.69913 0.00000 0.00000 CD1_129 -0.83614 0.53610 1.02091 1.00000 0.31663 36.92677 0.69915 0.69912 0.69913 0.00000 0.00000 CD2_129 -0.89979 0.61781 1.05156 1.00000 0.31663 36.92673 0.69914 0.69912 0.69912 0.00000 0.00000 OT2_129 -0.94365 0.46611 1.08528 1.00000 0.31663 36.92692 0.69916 0.69912 0.69913 0.00000 0.00000 Final Structure Factor Calculation for P1 lysozyme after mol rep Total number of l.s. parameters = 1010 Maximum vector length = 511 Memory required = 76082 / 26068 wR2 = 0.8118 before cycle 21 for 2997 data and 2 / 1010 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 3.1163 3.3000 -0.1837 0.0200 BUMP CG_7 CB_47 3.0233 3.3000 -0.2767 0.0200 BUMP CD_7 CB_47 2.7271 2.8000 -0.0729 0.0200 BUMP CG_7 OG1_47 2.7244 2.8000 -0.0756 0.0200 BUMP O_56 C_57 2.7901 3.0000 -0.2099 0.0200 BUMP CB_50 NH1_61 2.5271 2.8000 -0.2729 0.0200 BUMP OH_23 CZ_68 1.6776 2.5000 -0.8224 0.0200 BUMP OH_23 NH2_68 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 3.2088 3.3000 -0.0912 0.0200 BUMP CA_2 CG_73 2.4050 3.3000 -0.8950 0.0200 BUMP C_2 CG_73 1.8076 2.8000 -0.9924 0.0200 BUMP O_2 CG_73 3.0452 3.3000 -0.2548 0.0200 BUMP CB_2 CG_73 3.0222 3.3000 -0.2778 0.0200 BUMP CG1_2 CG_73 2.4002 3.3000 -0.8998 0.0200 BUMP C_2 CD_73 1.5750 2.8000 -1.2250 0.0200 BUMP O_2 CD_73 2.8279 3.0000 -0.1721 0.0200 BUMP N_3 CD_73 2.6368 3.3000 -0.6632 0.0200 BUMP CA_3 CD_73 2.4200 3.3000 -0.8800 0.0200 BUMP C_3 CD_73 2.7564 3.0000 -0.2436 0.0200 BUMP N_4 CD_73 1.6726 3.0000 -1.3274 0.0200 BUMP C_2 NE_73 1.2858 2.5000 -1.2142 0.0200 BUMP O_2 NE_73 1.7858 2.7000 -0.9142 0.0200 BUMP N_3 NE_73 1.5881 3.0000 -1.4119 0.0200 BUMP CA_3 NE_73 2.2725 3.0000 -0.7275 0.0200 BUMP C_3 NE_73 2.7892 3.3000 -0.5108 0.0200 BUMP C_2 CZ_73 2.4305 2.8000 -0.3695 0.0200 BUMP O_2 CZ_73 2.5564 3.0000 -0.4436 0.0200 BUMP N_3 CZ_73 1.7295 3.3000 -1.5705 0.0200 BUMP CA_3 CZ_73 2.7216 3.3000 -0.5784 0.0200 BUMP C_3 CZ_73 2.6172 3.3000 -0.6828 0.0200 BUMP CB_3 CZ_73 2.8985 3.3000 -0.4015 0.0200 BUMP CG_3 CZ_73 2.9281 3.0000 -0.0719 0.0200 BUMP N_4 CZ_73 2.5118 2.8000 -0.2882 0.0200 BUMP OE1_7 CZ_73 2.8531 3.0000 -0.1469 0.0200 BUMP CE_1 NH1_73 2.1266 3.0000 -0.8734 0.0200 BUMP CA_3 NH1_73 2.2644 3.0000 -0.7356 0.0200 BUMP CB_3 NH1_73 1.8735 3.0000 -1.1265 0.0200 BUMP CG_3 NH1_73 2.3575 3.0000 -0.6425 0.0200 BUMP CD1_3 NH1_73 2.4742 3.0000 -0.5258 0.0200 BUMP CD2_3 NH1_73 2.7274 3.0000 -0.2726 0.0200 BUMP CA_3 NH2_73 2.2074 3.0000 -0.7926 0.0200 BUMP CD_7 NH2_73 1.2290 2.5000 -1.2710 0.0200 BUMP OE1_7 NH2_73 2.7374 3.0000 -0.2626 0.0200 BUMP CG_45 ND2_77 2.6321 2.8000 -0.1679 0.0200 BUMP O_88 C_89 2.7780 3.0000 -0.2220 0.0200 BUMP NH2_5 C_101 1.5908 2.5000 -0.9092 0.0200 BUMP NH2_5 O_101 2.0680 2.7000 -0.6320 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5619 2.8000 -0.2381 0.0200 BUMP CG_79 O_112 3.0995 3.3000 -0.2005 0.0200 BUMP CB_79 CA_113 2.7757 3.3000 -0.5243 0.0200 BUMP CG_79 CA_113 3.0664 3.3000 -0.2336 0.0200 BUMP CB_79 C_113 2.5285 3.3000 -0.7715 0.0200 BUMP CG_79 C_113 2.4030 2.8000 -0.3970 0.0200 BUMP CB_79 O_113 2.2784 2.8000 -0.5216 0.0200 BUMP CG_79 O_113 2.0369 2.5000 -0.4631 0.0200 BUMP O_16 NH1_114 3.2086 3.3000 -0.0914 0.0200 BUMP CD1_111 CB_115 2.6481 3.3000 -0.6519 0.0200 BUMP CD1_78 C_116 2.0686 2.8000 -0.7314 0.0200 BUMP CD1_78 O_116 2.8731 3.0000 -0.1269 0.0200 BUMP NH1_45 CE_116 3.0724 3.3000 -0.2276 0.0200 BUMP CG_77 CE_116 2.4106 3.0000 -0.5894 0.0200 BUMP ND2_77 CE_116 2.8004 3.0000 -0.1996 0.0200 BUMP CG_77 NZ_116 2.3949 2.7000 -0.3051 0.0200 BUMP ND2_77 NZ_116 2.8769 3.0000 -0.1231 0.0200 BUMP CD1_78 N_117 2.4960 3.3000 -0.8040 0.0200 BUMP CD1_78 CA_117 2.3267 2.8000 -0.4733 0.0200 BUMP CB_90 O_117 3.1261 3.3000 -0.1739 0.0200 BUMP CB_82 CG2_118 2.8266 3.3000 -0.4734 0.0200 BUMP CG_87 CB_119 1.9719 2.8000 -0.8281 0.0200 BUMP OD2_87 CB_119 2.3047 2.8000 -0.4953 0.0200 BUMP OD2_87 CG_119 2.0273 2.3000 -0.2727 0.0200 BUMP OD2_87 OD2_119 2.9859 3.3000 -0.3141 0.0200 BUMP CG_70 CD_125 2.1763 3.3000 -1.1237 0.0200 BUMP CD_70 CD_125 2.5913 3.0000 -0.4087 0.0200 BUMP CA_68 NE_125 2.0158 3.0000 -0.9842 0.0200 BUMP C_68 NE_125 1.9746 2.5000 -0.5254 0.0200 BUMP O_68 NE_125 2.4004 3.0000 -0.5996 0.0200 BUMP CD_70 NE_125 2.8002 3.3000 -0.4998 0.0200 BUMP CA_68 CZ_125 1.5261 3.3000 -1.7739 0.0200 BUMP C_68 CZ_125 1.2225 2.8000 -1.5775 0.0200 BUMP O_68 CZ_125 1.9796 3.0000 -1.0204 0.0200 BUMP N_69 CZ_125 2.2885 3.3000 -1.0115 0.0200 BUMP CA_69 CZ_125 2.9846 3.3000 -0.3154 0.0200 BUMP C_69 CZ_125 2.8410 3.0000 -0.1590 0.0200 BUMP N_70 CZ_125 2.0970 3.3000 -1.2030 0.0200 BUMP CD_70 CZ_125 2.5826 3.0000 -0.4174 0.0200 BUMP C_68 NH1_125 2.3754 2.5000 -0.1246 0.0200 BUMP O_68 NH1_125 2.3658 2.7000 -0.3342 0.0200 BUMP N_69 NH1_125 1.8174 3.0000 -1.1826 0.0200 BUMP CA_69 NH1_125 2.1109 3.0000 -0.8891 0.0200 BUMP C_69 NH1_125 1.8328 2.7000 -0.8672 0.0200 BUMP N_70 NH1_125 2.6787 3.0000 -0.3213 0.0200 BUMP CG_70 NH1_125 1.3045 3.0000 -1.6955 0.0200 BUMP CD_70 NH1_125 2.4434 3.0000 -0.5566 0.0200 BUMP CA_68 NH2_125 1.1640 3.0000 -1.8360 0.0200 BUMP C_68 NH2_125 0.4990 2.5000 -2.0010 0.0200 BUMP O_68 NH2_125 2.8530 3.0000 -0.1470 0.0200 BUMP CB_68 NH2_125 1.9558 2.7000 -0.7442 0.0200 BUMP N_69 NH2_125 2.4468 3.0000 -0.5532 0.0200 BUMP CA_69 NH2_125 3.2299 3.3000 -0.0701 0.0200 BUMP C_67 CA_126 2.2228 2.8000 -0.5772 0.0200 BUMP O_67 CA_126 3.0114 3.3000 -0.2886 0.0200 BUMP CB_109 CD_128 2.8738 3.3000 -0.4262 0.0200 BUMP CG2_109 CD_128 1.9406 3.0000 -1.0594 0.0200 BUMP CB_109 NE_128 1.4412 3.0000 -1.5588 0.0200 BUMP CG2_109 NE_128 2.3626 3.3000 -0.9374 0.0200 BUMP CA_109 CZ_128 1.8134 3.3000 -1.4866 0.0200 BUMP CB_109 CZ_128 1.5995 3.3000 -1.7005 0.0200 BUMP CG2_109 CZ_128 3.2318 3.3000 -0.0682 0.0200 BUMP CZ_112 CZ_128 2.7312 3.0000 -0.2688 0.0200 BUMP NH2_112 CZ_128 2.8828 3.0000 -0.1172 0.0200 BUMP CA_109 NH1_128 2.7538 3.0000 -0.2462 0.0200 BUMP CB_109 NH1_128 2.9269 3.0000 -0.0731 0.0200 BUMP CG2_109 NH1_128 2.5417 3.0000 -0.4583 0.0200 BUMP CZ_112 NH1_128 1.9888 2.7000 -0.7112 0.0200 BUMP NH2_112 NH1_128 2.9130 3.0000 -0.0870 0.0200 BUMP CG_128 NH1_128 1.8008 3.0000 -1.1992 0.0200 BUMP CA_109 NH2_128 2.1638 3.0000 -0.8362 0.0200 BUMP C_109 NH2_128 2.1031 2.5000 -0.3969 0.0200 BUMP O_109 NH2_128 1.8916 3.0000 -1.1084 0.0200 BUMP CB_109 NH2_128 1.5002 3.0000 -1.4998 0.0200 BUMP CG2_109 NH2_128 1.2681 1.3290 -0.0609 0.0200 DFIX C_66 N_67 1.5193 1.4580 0.0613 0.0200 DFIX CA_45 N_45 1.5249 1.4580 0.0669 0.0200 DFIX N_39 CA_39 1.5835 1.5130 0.0705 0.0200 DFIX CG1_124 CD1_124 1.5913 1.5200 0.0713 0.0200 DFIX CB_35 CG_35 1.5854 1.5200 0.0654 0.0200 DFIX CG_116 CD_116 2.0959 2.0310 0.0649 0.0200 DFIX SG_30 SG_115 2.0930 2.0310 0.0620 0.0200 DFIX SG_64 SG_80 2.5078 2.3730 0.1348 0.0400 DANG OG1_40 CG2_40 2.5801 2.4550 0.1251 0.0400 DANG N_112 CB_112 2.6591 2.5150 0.1441 0.0400 DANG CA_78 CG2_78 3.1615 3.0350 0.1265 0.0400 DANG CB_30 SG_115 3.1683 3.0350 0.1333 0.0400 DANG CB_64 SG_80 1.6745 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5988 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2981 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6599 0.1000 FLAT CD_125 NH1_125 NH2_125 NE_125 0.5263 0.1000 FLAT CD_128 NH1_128 NH2_128 NE_128 0.6111 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3632 0.1000 FLAT CB_63 CE2_63 CZ3_63 CD1_63 0.6054 0.1000 FLAT CB_108 CE2_108 CZ3_108 CZ2_108 etc. 0.7232 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.6900 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 etc. 0.3812 0.1000 FLAT CB_20 CD1_20 CE2_20 OH_20 0.4587 0.1000 FLAT CB_53 CD1_53 CE2_53 OH_53 2.8246 2.5030 0.3216 0.1000 CHIV CA_45 C_45 CB_45 N_45 2.8430 2.5030 0.3400 0.1000 CHIV CA_39 C_39 CB_39 N_39 2.1073 2.5030 -0.3957 0.1000 CHIV CA_74 C_74 CB_74 N_74 2.8168 2.5030 0.3138 0.1000 CHIV CA_87 C_87 CB_87 N_87 2.9465 2.5160 0.4305 0.1000 CHIV CA_78 C_78 CB_78 N_78 2.8199 2.4950 0.3249 0.1000 CHIV CB_58 CA_58 CG1_58 CG2_58 2.8177 2.4950 0.3227 0.1000 CHIV CB_88 CA_88 CG1_88 CG2_88 -2.2411 -2.5890 0.3479 0.1000 CHIV CG_25 CB_25 CD1_25 CD2_25 2.1457 2.5030 -0.3573 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3059 0.0000 0.3059 0.1000 CHIV N_79 C_78 CA_79 CD_79 Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 135. 1025. 1389. 0. 161. 140. 350. 0. 1009. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.431 0.000 0.135 0.000 0.000 rms deviation 0.739 0.020 0.034 0.000 0.099 0.158 0.375 0.000 0.052 0.000 0.000 GooF = S = 14.152; Restrained GooF = 63.964 for 4212 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 RMS deviation from FLAT planes = 0.0276 for 806 atoms R1(Free) = 0.4804 for 177 Fo > 4sig(Fo) and 0.4804 for all 177 data R1 = 0.4675 for 2990 Fo > 4sig(Fo) and 0.4685 for all 2997 data wR2 = 0.8118, GooF = S = 14.152, Restrained GooF = 63.964 for all data Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 1001.00 for non-hydrogen and 0.00 for hydrogen atoms Final diffuse solvent parameters (SWAT) are 0.222041111.71472 Sigma-A = 0.6428 for reference set and 0.6936 for working set, ratio = 0.9268 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.056 0.081 0.104 0.127 0.152 0.181 0.214 0.265 0.350 1.000 Number in group 300. 302. 309. 290. 297. 299. 300. 300. 299. 301. GooF 22.372 18.440 15.710 13.923 12.705 12.369 10.837 10.191 9.166 9.941 K 19.259 7.128 4.445 3.255 2.663 2.303 1.988 1.705 1.285 0.672 Resolution(A) 2.50 2.59 2.69 2.81 2.96 3.14 3.38 3.70 4.20 5.15 inf Number in group 330. 275. 298. 317. 282. 311. 298. 291. 303. 292. GooF 16.355 15.633 15.639 15.397 15.342 14.309 13.944 11.577 10.443 11.213 K 2.878 2.662 2.810 2.349 2.285 2.293 2.206 1.740 0.908 0.430 R1 0.511 0.486 0.486 0.478 0.466 0.434 0.448 0.373 0.408 0.693 Recommended weighting scheme: WGHT 0.2000 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -1 -9 9 67804.97 837.37 2.25 0.059 2.51 3 -9 4 11788.96 5.93 2.24 0.005 2.62 4 -8 5 21877.79 304.46 2.20 0.035 2.63 1 9 5 20463.45 98.35 2.18 0.020 2.84 8 -1 7 34008.52 375.15 2.17 0.039 2.81 -5 3 5 16540.50 70.60 2.16 0.017 2.84 6 9 8 12328.21 240.80 2.16 0.031 2.64 2 9 8 16848.75 457.65 2.15 0.043 2.54 9 0 0 20335.73 317.65 2.15 0.036 2.60 7 2 8 18581.99 157.89 2.15 0.026 3.21 -4 -1 8 34369.20 544.44 2.15 0.047 2.96 -1 7 5 15640.57 30.35 2.15 0.011 3.03 -8 -7 1 24516.09 289.73 2.14 0.035 2.91 6 -3 7 7414.27 86.17 2.14 0.019 3.08 7 8 6 34843.01 499.63 2.14 0.045 2.95 -5 -11 4 10339.14 6.30 2.13 0.005 2.56 8 9 4 15605.09 33.96 2.13 0.012 2.77 -2 -1 9 11548.11 8.43 2.12 0.006 3.18 -2 -8 4 54189.34 1281.78 2.12 0.073 3.48 * 5 5 9 37667.36 843.02 2.12 0.059 3.16 -4 -1 10 8433.25 33.75 2.10 0.012 2.53 -2 3 9 12412.17 8.27 2.09 0.006 2.80 7 -5 5 43999.98 1672.01 2.09 0.083 2.58 7 7 10 11084.55 53.32 2.08 0.015 2.59 4 9 9 13928.22 213.16 2.08 0.030 2.52 -8 0 1 14620.81 295.80 2.08 0.035 2.83 2 6 9 6675.17 180.33 2.08 0.027 2.94 -1 -8 10 5442.15 150.40 2.07 0.025 2.51 2 -5 12 9701.74 97.73 2.07 0.020 2.53 0 -8 7 31061.97 733.22 2.07 0.055 2.96 -3 -4 8 22042.57 52.57 2.07 0.015 3.20 5 10 2 17019.44 394.35 2.07 0.040 2.99 6 -4 1 11883.57 56.82 2.07 0.015 3.03 7 -4 1 48701.46 2351.88 2.06 0.098 2.71 -6 5 2 25822.04 652.74 2.06 0.052 2.59 -6 -7 7 10981.27 225.95 2.05 0.031 2.59 -3 -10 5 11227.64 41.65 2.05 0.013 2.77 * 4 -5 10 8108.04 110.83 2.04 0.021 2.71 -3 -10 2 31649.70 1310.86 2.04 0.073 3.02 3 4 10 11452.72 154.49 2.04 0.025 3.08 1 -6 8 16661.12 405.51 2.04 0.041 3.20 4 -4 6 38179.41 491.10 2.04 0.045 3.60 7 7 9 9236.99 94.46 2.04 0.020 2.73 7 4 8 25792.08 806.07 2.03 0.058 3.17 * 8 4 7 14035.83 328.33 2.03 0.037 3.06 10 7 1 6383.86 52.50 2.03 0.015 2.54 -2 2 10 11005.71 252.76 2.03 0.032 2.70 7 4 2 47368.32 688.27 2.03 0.053 3.77 5 9 8 3397.11 26.23 2.02 0.010 2.67 -1 -11 1 9022.56 134.35 2.02 0.024 2.69 Chiral volume CVOL 2.74 ( 1.99) Lys_1 CA_1 [ C_1 CB_1 N_1 ] 2.46 ( 0.38) Val_2 CA_2 [ C_2 CB_2 N_2 ] 2.36 ( 0.42) Arg_5 CA_5 [ C_5 CB_5 N_5 ] 2.56 ( 1.98) Cys_6 CA_6 [ C_6 CB_6 N_6 ] 2.51 ( 2.97) Glu_7 CA_7 [ C_7 CB_7 N_7 ] 2.38 ( 1.36) Leu_8 CA_8 [ C_8 CB_8 N_8 ] 2.63 ( 0.51) Ala_9 CA_9 [ C_9 CB_9 N_9 ] 2.59 ( 2.97) Ala_10 CA_10 [ C_10 CB_10 N_10 ] 2.55 ( 2.42) Ala_11 CA_11 [ C_11 CB_11 N_11 ] 2.61 ( 0.51) Met_12 CA_12 [ C_12 CB_12 N_12 ] 2.52 ( 0.99) Lys_13 CA_13 [ C_13 CB_13 N_13 ] 2.54 ( 3.26) Arg_14 CA_14 [ C_14 CB_14 N_14 ] 2.32 ( 1.67) His_15 CA_15 [ C_15 CB_15 N_15 ] 2.27 ( 0.55) Leu_17 CA_17 [ C_17 CB_17 N_17 ] 2.45 ( 1.87) Asp_18 CA_18 [ C_18 CB_18 N_18 ] 2.36 ( 0.71) Asn_19 CA_19 [ C_19 CB_19 N_19 ] 2.66 ( 2.19) Tyr_20 CA_20 [ C_20 CB_20 N_20 ] 2.37 ( 1.72) Arg_21 CA_21 [ C_21 CB_21 N_21 ] 2.64 ( 0.76) Tyr_23 CA_23 [ C_23 CB_23 N_23 ] 2.43 ( 1.66) Ser_24 CA_24 [ C_24 CB_24 N_24 ] 2.38 ( 0.63) Leu_25 CA_25 [ C_25 CB_25 N_25 ] 2.70 ( 1.68) Asn_27 CA_27 [ C_27 CB_27 N_27 ] 2.41 ( 1.03) Trp_28 CA_28 [ C_28 CB_28 N_28 ] 2.35 ( 0.67) Val_29 CA_29 [ C_29 CB_29 N_29 ] 2.65 ( 1.87) Cys_30 CA_30 [ C_30 CB_30 N_30 ] 2.60 ( 1.41) Ala_31 CA_31 [ C_31 CB_31 N_31 ] 2.61 ( 0.61) Ala_32 CA_32 [ C_32 CB_32 N_32 ] 2.77 ( 0.94) Lys_33 CA_33 [ C_33 CB_33 N_33 ] 2.29 ( 2.81) Phe_34 CA_34 [ C_34 CB_34 N_34 ] 2.56 ( 1.30) Glu_35 CA_35 [ C_35 CB_35 N_35 ] 2.46 ( 2.98) Ser_36 CA_36 [ C_36 CB_36 N_36 ] 2.47 ( 0.82) Asn_37 CA_37 [ C_37 CB_37 N_37 ] 2.53 ( 3.68) Phe_38 CA_38 [ C_38 CB_38 N_38 ] 2.84 ( 1.15) Asn_39 CA_39 [ C_39 CB_39 N_39 ] 2.66 ( 1.35) Thr_40 CA_40 [ C_40 CB_40 N_40 ] 2.59 ( 1.79) Gln_41 CA_41 [ C_41 CB_41 N_41 ] 2.55 ( 3.86) Ala_42 CA_42 [ C_42 CB_42 N_42 ] 2.56 ( 2.57) Thr_43 CA_43 [ C_43 CB_43 N_43 ] 2.70 ( 3.02) Asn_44 CA_44 [ C_44 CB_44 N_44 ] 2.82 ( 2.39) Arg_45 CA_45 [ C_45 CB_45 N_45 ] 2.56 ( 1.80) Asn_46 CA_46 [ C_46 CB_46 N_46 ] 2.45 ( 1.22) Thr_47 CA_47 [ C_47 CB_47 N_47 ] 2.39 ( 0.82) Asp_48 CA_48 [ C_48 CB_48 N_48 ] 2.74 ( 1.99) Ser_50 CA_50 [ C_50 CB_50 N_50 ] 2.79 ( 2.14) Thr_51 CA_51 [ C_51 CB_51 N_51 ] 2.79 ( 2.45) Asp_52 CA_52 [ C_52 CB_52 N_52 ] 2.74 ( 1.96) Tyr_53 CA_53 [ C_53 CB_53 N_53 ] 2.39 ( 2.83) Ile_55 CA_55 [ C_55 CB_55 N_55 ] 2.40 ( 1.14) Leu_56 CA_56 [ C_56 CB_56 N_56 ] 2.53 ( 0.71) Gln_57 CA_57 [ C_57 CB_57 N_57 ] 2.66 ( 0.29) Ile_58 CA_58 [ C_58 CB_58 N_58 ] 2.53 ( 2.14) Asn_59 CA_59 [ C_59 CB_59 N_59 ] 2.32 ( 2.05) Ser_60 CA_60 [ C_60 CB_60 N_60 ] 2.49 ( 0.23) Arg_61 CA_61 [ C_61 CB_61 N_61 ] 2.63 ( 0.69) Trp_62 CA_62 [ C_62 CB_62 N_62 ] 2.36 ( 2.64) Trp_63 CA_63 [ C_63 CB_63 N_63 ] 2.56 ( 2.70) Cys_64 CA_64 [ C_64 CB_64 N_64 ] 2.60 ( 1.50) Asn_65 CA_65 [ C_65 CB_65 N_65 ] 2.38 ( 1.15) Asp_66 CA_66 [ C_66 CB_66 N_66 ] 2.29 ( 0.36) Arg_68 CA_68 [ C_68 CB_68 N_68 ] 2.62 ( 1.51) Pro_70 CA_70 [ C_70 CB_70 N_70 ] 2.66 ( 1.00) Ser_72 CA_72 [ C_72 CB_72 N_72 ] 2.28 ( 1.04) Arg_73 CA_73 [ C_73 CB_73 N_73 ] 2.11 ( 1.24) Asn_74 CA_74 [ C_74 CB_74 N_74 ] 2.26 ( 1.77) Leu_75 CA_75 [ C_75 CB_75 N_75 ] 2.36 ( 2.32) Cys_76 CA_76 [ C_76 CB_76 N_76 ] 2.55 ( 0.79) Asn_77 CA_77 [ C_77 CB_77 N_77 ] 2.95 ( 1.27) Ile_78 CA_78 [ C_78 CB_78 N_78 ] 2.89 ( 1.34) Pro_79 CA_79 [ C_79 CB_79 N_79 ] 2.72 ( 1.03) Cys_80 CA_80 [ C_80 CB_80 N_80 ] 2.35 ( 2.73) Ser_81 CA_81 [ C_81 CB_81 N_81 ] 2.63 ( 0.76) Ala_82 CA_82 [ C_82 CB_82 N_82 ] 2.52 ( 2.19) Leu_83 CA_83 [ C_83 CB_83 N_83 ] 2.72 ( 1.43) Leu_84 CA_84 [ C_84 CB_84 N_84 ] 2.60 ( 1.31) Ser_85 CA_85 [ C_85 CB_85 N_85 ] 2.40 ( 1.83) Ser_86 CA_86 [ C_86 CB_86 N_86 ] 2.82 ( 1.94) Asp_87 CA_87 [ C_87 CB_87 N_87 ] 2.68 ( 2.59) Ile_88 CA_88 [ C_88 CB_88 N_88 ] 2.42 ( 1.47) Thr_89 CA_89 [ C_89 CB_89 N_89 ] 2.43 ( 3.01) Ala_90 CA_90 [ C_90 CB_90 N_90 ] 2.53 ( 1.43) Ser_91 CA_91 [ C_91 CB_91 N_91 ] 2.48 ( 1.21) Val_92 CA_92 [ C_92 CB_92 N_92 ] 2.27 ( 1.92) Asn_93 CA_93 [ C_93 CB_93 N_93 ] 2.57 ( 1.26) Cys_94 CA_94 [ C_94 CB_94 N_94 ] 2.62 ( 1.54) Ala_95 CA_95 [ C_95 CB_95 N_95 ] 2.37 ( 0.32) Lys_96 CA_96 [ C_96 CB_96 N_96 ] 2.61 ( 1.72) Lys_97 CA_97 [ C_97 CB_97 N_97 ] 2.58 ( 0.35) Ile_98 CA_98 [ C_98 CB_98 N_98 ] 2.42 ( 1.40) Val_99 CA_99 [ C_99 CB_99 N_99 ] 2.58 ( 0.58) Ser_100 CA_100 [ C_100 CB_100 N_100 ] 2.47 ( 1.00) Asp_101 CA_101 [ C_101 CB_101 N_101 ] 2.21 ( 0.13) Asn_103 CA_103 [ C_103 CB_103 N_103 ] 2.15 ( 0.20) Met_105 CA_105 [ C_105 CB_105 N_105 ] 2.44 ( 1.22) Asn_106 CA_106 [ C_106 CB_106 N_106 ] 2.64 ( 0.63) Ala_107 CA_107 [ C_107 CB_107 N_107 ] 2.66 ( 0.94) Trp_108 CA_108 [ C_108 CB_108 N_108 ] 2.53 ( 1.37) Ala_110 CA_110 [ C_110 CB_110 N_110 ] 2.47 ( 0.20) Trp_111 CA_111 [ C_111 CB_111 N_111 ] 2.54 ( 1.32) Arg_112 CA_112 [ C_112 CB_112 N_112 ] 2.31 ( 0.22) Asn_113 CA_113 [ C_113 CB_113 N_113 ] 2.64 ( 0.86) Arg_114 CA_114 [ C_114 CB_114 N_114 ] 2.44 ( 0.42) Cys_115 CA_115 [ C_115 CB_115 N_115 ] 2.67 ( 1.36) Lys_116 CA_116 [ C_116 CB_116 N_116 ] 2.69 ( 0.35) Thr_118 CA_118 [ C_118 CB_118 N_118 ] 2.65 ( 2.37) Asp_119 CA_119 [ C_119 CB_119 N_119 ] 2.36 ( 2.14) Val_120 CA_120 [ C_120 CB_120 N_120 ] 2.45 ( 0.79) Gln_121 CA_121 [ C_121 CB_121 N_121 ] 2.46 ( 1.41) Ala_122 CA_122 [ C_122 CB_122 N_122 ] 2.44 ( 2.82) Trp_123 CA_123 [ C_123 CB_123 N_123 ] 2.48 ( 1.16) Ile_124 CA_124 [ C_124 CB_124 N_124 ] 2.36 ( 3.51) Arg_125 CA_125 [ C_125 CB_125 N_125 ] 2.60 ( 1.75) Cys_127 CA_127 [ C_127 CB_127 N_127 ] 2.43 ( 1.91) Arg_128 CA_128 [ C_128 CB_128 N_128 ] 2.35 ( 2.06) Leu_129 CA_129 [ C_129 CB_129 N_129 ] 2.55 ( 0.69) Ile_55 CB_55 [ CA_55 CG1_55 CG2_55 ] 2.82 ( 0.44) Ile_58 CB_58 [ CA_58 CG1_58 CG2_58 ] 2.54 ( 2.55) Ile_78 CB_78 [ CA_78 CG1_78 CG2_78 ] 2.82 ( 0.51) Ile_88 CB_88 [ CA_88 CG1_88 CG2_88 ] 2.58 ( 0.58) Ile_98 CB_98 [ CA_98 CG1_98 CG2_98 ] 2.67 ( 1.59) Ile_124 CB_124 [ CA_124 CG1_124 CG2_124 ] -2.67 ( 1.94) Thr_40 CB_40 [ CA_40 CG2_40 OG1_40 ] -2.62 ( 0.69) Thr_43 CB_43 [ CA_43 CG2_43 OG1_43 ] -2.64 ( 1.21) Thr_47 CB_47 [ CA_47 CG2_47 OG1_47 ] -2.72 ( 2.30) Thr_51 CB_51 [ CA_51 CG2_51 OG1_51 ] -2.49 ( 1.74) Thr_69 CB_69 [ CA_69 CG2_69 OG1_69 ] -2.62 ( 1.48) Thr_89 CB_89 [ CA_89 CG2_89 OG1_89 ] -2.73 ( 0.38) Thr_118 CB_118 [ CA_118 CG2_118 OG1_118 ] Dihedral angle OMEG -178.81 ( 8.54) Lys_1 CA_2 - N_2 - C_1 - CA_1 -176.06 (17.75) Val_2 CA_3 - N_3 - C_2 - CA_2 167.38 (14.20) Phe_3 CA_4 - N_4 - C_3 - CA_3 -174.68 (21.67) Gly_4 CA_5 - N_5 - C_4 - CA_4 -171.69 ( 8.00) Arg_5 CA_6 - N_6 - C_5 - CA_5 178.54 (21.54) Cys_6 CA_7 - N_7 - C_6 - CA_6 176.49 (11.81) Glu_7 CA_8 - N_8 - C_7 - CA_7 178.78 (21.10) Leu_8 CA_9 - N_9 - C_8 - CA_8 -177.05 (24.71) Ala_9 CA_10 - N_10 - C_9 - CA_9 178.39 (12.72) Ala_10 CA_11 - N_11 - C_10 - CA_10 -175.54 ( 9.10) Ala_11 CA_12 - N_12 - C_11 - CA_11 177.75 (10.39) Met_12 CA_13 - N_13 - C_12 - CA_12 -176.42 (22.23) Lys_13 CA_14 - N_14 - C_13 - CA_13 -174.22 ( 4.61) Arg_14 CA_15 - N_15 - C_14 - CA_14 178.91 ( 3.63) His_15 CA_16 - N_16 - C_15 - CA_15 179.50 (28.78) Gly_16 CA_17 - N_17 - C_16 - CA_16 179.23 (11.22) Leu_17 CA_18 - N_18 - C_17 - CA_17 -175.31 (11.10) Asp_18 CA_19 - N_19 - C_18 - CA_18 176.12 (12.16) Asn_19 CA_20 - N_20 - C_19 - CA_19 -174.32 ( 9.70) Tyr_20 CA_21 - N_21 - C_20 - CA_20 175.16 (13.69) Arg_21 CA_22 - N_22 - C_21 - CA_21 -176.65 (11.31) Gly_22 CA_23 - N_23 - C_22 - CA_22 -178.90 (16.38) Tyr_23 CA_24 - N_24 - C_23 - CA_23 -179.96 (14.89) Ser_24 CA_25 - N_25 - C_24 - CA_24 -179.38 ( 8.29) Leu_25 CA_26 - N_26 - C_25 - CA_25 -179.35 (20.84) Gly_26 CA_27 - N_27 - C_26 - CA_26 -177.23 (10.55) Asn_27 CA_28 - N_28 - C_27 - CA_27 177.12 (15.16) Trp_28 CA_29 - N_29 - C_28 - CA_28 178.43 (15.14) Val_29 CA_30 - N_30 - C_29 - CA_29 -179.62 (15.23) Cys_30 CA_31 - N_31 - C_30 - CA_30 -179.67 (13.69) Ala_31 CA_32 - N_32 - C_31 - CA_31 -176.31 ( 9.19) Ala_32 CA_33 - N_33 - C_32 - CA_32 -173.79 (18.23) Lys_33 CA_34 - N_34 - C_33 - CA_33 -177.82 (13.32) Phe_34 CA_35 - N_35 - C_34 - CA_34 -168.35 (19.20) Glu_35 CA_36 - N_36 - C_35 - CA_35 -172.58 (25.78) Ser_36 CA_37 - N_37 - C_36 - CA_36 175.96 (22.49) Asn_37 CA_38 - N_38 - C_37 - CA_37 -177.18 (18.44) Phe_38 CA_39 - N_39 - C_38 - CA_38 178.44 ( 3.38) Asn_39 CA_40 - N_40 - C_39 - CA_39 -172.76 ( 9.40) Thr_40 CA_41 - N_41 - C_40 - CA_40 -177.82 (16.14) Gln_41 CA_42 - N_42 - C_41 - CA_41 172.22 (17.33) Ala_42 CA_43 - N_43 - C_42 - CA_42 172.82 (15.65) Thr_43 CA_44 - N_44 - C_43 - CA_43 -178.59 (15.70) Asn_44 CA_45 - N_45 - C_44 - CA_44 173.45 (13.74) Arg_45 CA_46 - N_46 - C_45 - CA_45 -178.48 (15.19) Asn_46 CA_47 - N_47 - C_46 - CA_46 -177.54 (16.50) Thr_47 CA_48 - N_48 - C_47 - CA_47 178.84 (15.44) Asp_48 CA_49 - N_49 - C_48 - CA_48 178.75 ( 8.11) Gly_49 CA_50 - N_50 - C_49 - CA_49 178.03 (10.91) Ser_50 CA_51 - N_51 - C_50 - CA_50 179.20 (15.12) Thr_51 CA_52 - N_52 - C_51 - CA_51 -168.16 (21.27) Asp_52 CA_53 - N_53 - C_52 - CA_52 164.55 (14.40) Tyr_53 CA_54 - N_54 - C_53 - CA_53 179.44 (15.01) Gly_54 CA_55 - N_55 - C_54 - CA_54 -176.63 (17.40) Ile_55 CA_56 - N_56 - C_55 - CA_55 176.15 (15.74) Leu_56 CA_57 - N_57 - C_56 - CA_56 178.78 (12.55) Gln_57 CA_58 - N_58 - C_57 - CA_57 -164.48 (13.31) Ile_58 CA_59 - N_59 - C_58 - CA_58 -179.73 (17.52) Asn_59 CA_60 - N_60 - C_59 - CA_59 176.19 (19.62) Ser_60 CA_61 - N_61 - C_60 - CA_60 -176.87 (12.48) Arg_61 CA_62 - N_62 - C_61 - CA_61 -156.46 (14.62) Trp_62 CA_63 - N_63 - C_62 - CA_62 -179.07 ( 8.17) Trp_63 CA_64 - N_64 - C_63 - CA_63 -179.87 (17.38) Cys_64 CA_65 - N_65 - C_64 - CA_64 176.89 (21.05) Asn_65 CA_66 - N_66 - C_65 - CA_65 177.20 (21.04) Asp_66 CA_67 - N_67 - C_66 - CA_66 -179.29 (23.11) Gly_67 CA_68 - N_68 - C_67 - CA_67 -178.74 ( 4.71) Arg_68 CA_69 - N_69 - C_68 - CA_68 178.91 (17.33) Thr_69 CA_70 - N_70 - C_69 - CA_69 -176.93 ( 6.08) Pro_70 CA_71 - N_71 - C_70 - CA_70 170.19 ( 7.59) Gly_71 CA_72 - N_72 - C_71 - CA_71 178.20 (21.37) Ser_72 CA_73 - N_73 - C_72 - CA_72 -176.92 (18.75) Arg_73 CA_74 - N_74 - C_73 - CA_73 -173.92 (12.93) Asn_74 CA_75 - N_75 - C_74 - CA_74 176.26 (19.26) Leu_75 CA_76 - N_76 - C_75 - CA_75 175.14 (21.33) Cys_76 CA_77 - N_77 - C_76 - CA_76 -169.41 ( 6.29) Asn_77 CA_78 - N_78 - C_77 - CA_77 171.45 (12.83) Ile_78 CA_79 - N_79 - C_78 - CA_78 -178.07 (21.28) Pro_79 CA_80 - N_80 - C_79 - CA_79 -179.57 ( 7.59) Cys_80 CA_81 - N_81 - C_80 - CA_80 179.69 ( 3.92) Ser_81 CA_82 - N_82 - C_81 - CA_81 179.92 (23.80) Ala_82 CA_83 - N_83 - C_82 - CA_82 -179.84 ( 7.68) Leu_83 CA_84 - N_84 - C_83 - CA_83 -176.47 (12.75) Leu_84 CA_85 - N_85 - C_84 - CA_84 177.64 ( 7.61) Ser_85 CA_86 - N_86 - C_85 - CA_85 172.90 (12.88) Ser_86 CA_87 - N_87 - C_86 - CA_86 -173.82 (11.72) Asp_87 CA_88 - N_88 - C_87 - CA_87 177.94 (14.88) Ile_88 CA_89 - N_89 - C_88 - CA_88 -172.02 (10.17) Thr_89 CA_90 - N_90 - C_89 - CA_89 -178.10 (14.43) Ala_90 CA_91 - N_91 - C_90 - CA_90 177.36 (18.21) Ser_91 CA_92 - N_92 - C_91 - CA_91 179.14 (15.08) Val_92 CA_93 - N_93 - C_92 - CA_92 177.89 (21.12) Asn_93 CA_94 - N_94 - C_93 - CA_93 179.95 ( 3.35) Cys_94 CA_95 - N_95 - C_94 - CA_94 176.87 (16.61) Ala_95 CA_96 - N_96 - C_95 - CA_95 171.96 ( 7.35) Lys_96 CA_97 - N_97 - C_96 - CA_96 178.71 (24.16) Lys_97 CA_98 - N_98 - C_97 - CA_97 -175.74 (10.62) Ile_98 CA_99 - N_99 - C_98 - CA_98 -176.21 (12.58) Val_99 CA_100 - N_100 - C_99 - CA_99 -170.37 (18.39) Ser_100 CA_101 - N_101 - C_100 - CA_100 176.25 (19.17) Asp_101 CA_102 - N_102 - C_101 - CA_101 175.57 (11.01) Gly_102 CA_103 - N_103 - C_102 - CA_102 178.42 ( 9.32) Asn_103 CA_104 - N_104 - C_103 - CA_103 -179.18 ( 6.77) Gly_104 CA_105 - N_105 - C_104 - CA_104 177.18 (25.46) Met_105 CA_106 - N_106 - C_105 - CA_105 172.10 ( 7.85) Asn_106 CA_107 - N_107 - C_106 - CA_106 -177.55 ( 9.09) Ala_107 CA_108 - N_108 - C_107 - CA_107 -174.23 (22.77) Trp_108 CA_109 - N_109 - C_108 - CA_108 179.58 (17.37) Val_109 CA_110 - N_110 - C_109 - CA_109 173.13 (21.92) Ala_110 CA_111 - N_111 - C_110 - CA_110 -177.09 (17.46) Trp_111 CA_112 - N_112 - C_111 - CA_111 -176.84 ( 2.57) Arg_112 CA_113 - N_113 - C_112 - CA_112 -168.96 (17.90) Asn_113 CA_114 - N_114 - C_113 - CA_113 -179.98 ( 9.89) Arg_114 CA_115 - N_115 - C_114 - CA_114 -175.94 ( 6.06) Cys_115 CA_116 - N_116 - C_115 - CA_115 176.63 ( 7.52) Lys_116 CA_117 - N_117 - C_116 - CA_116 179.19 (13.65) Gly_117 CA_118 - N_118 - C_117 - CA_117 178.17 ( 7.74) Thr_118 CA_119 - N_119 - C_118 - CA_118 -172.14 (18.86) Asp_119 CA_120 - N_120 - C_119 - CA_119 -179.00 ( 8.78) Val_120 CA_121 - N_121 - C_120 - CA_120 178.07 (10.98) Gln_121 CA_122 - N_122 - C_121 - CA_121 179.87 (11.06) Ala_122 CA_123 - N_123 - C_122 - CA_122 176.85 ( 9.00) Trp_123 CA_124 - N_124 - C_123 - CA_123 176.73 ( 8.71) Ile_124 CA_125 - N_125 - C_124 - CA_124 177.34 (12.74) Arg_125 CA_126 - N_126 - C_125 - CA_125 -176.47 (20.35) Gly_126 CA_127 - N_127 - C_126 - CA_126 176.36 (13.87) Cys_127 CA_128 - N_128 - C_127 - CA_127 175.67 (31.12) Arg_128 CA_129 - N_129 - C_128 - CA_128 Dihedral angle PHI -105.40 (26.82) Val_2 C_1 - N_2 - CA_2 - C_2 -82.90 (28.40) Phe_3 C_2 - N_3 - CA_3 - C_3 -91.90 (26.60) Gly_4 C_3 - N_4 - CA_4 - C_4 -55.18 (22.26) Arg_5 C_4 - N_5 - CA_5 - C_5 -67.43 ( 4.16) Cys_6 C_5 - N_6 - CA_6 - C_6 -60.99 (14.61) Glu_7 C_6 - N_7 - CA_7 - C_7 -68.87 (11.58) Leu_8 C_7 - N_8 - CA_8 - C_8 -54.90 (16.84) Ala_9 C_8 - N_9 - CA_9 - C_9 -68.95 (24.21) Ala_10 C_9 - N_10 - CA_10 - C_10 -67.53 (21.64) Ala_11 C_10 - N_11 - CA_11 - C_11 -70.31 (15.56) Met_12 C_11 - N_12 - CA_12 - C_12 -60.29 ( 7.44) Lys_13 C_12 - N_13 - CA_13 - C_13 -63.57 ( 9.12) Arg_14 C_13 - N_14 - CA_14 - C_14 -90.88 (22.89) His_15 C_14 - N_15 - CA_15 - C_15 76.57 (16.27) Gly_16 C_15 - N_16 - CA_16 - C_16 -81.90 (17.27) Leu_17 C_16 - N_17 - CA_17 - C_17 -61.15 (28.20) Asp_18 C_17 - N_18 - CA_18 - C_18 61.49 (23.62) Asn_19 C_18 - N_19 - CA_19 - C_19 -62.36 (13.96) Tyr_20 C_19 - N_20 - CA_20 - C_20 51.43 (16.42) Arg_21 C_20 - N_21 - CA_21 - C_21 90.91 (23.54) Gly_22 C_21 - N_22 - CA_22 - C_22 -99.05 (11.65) Tyr_23 C_22 - N_23 - CA_23 - C_23 -66.52 (16.93) Ser_24 C_23 - N_24 - CA_24 - C_24 -48.54 (16.80) Leu_25 C_24 - N_25 - CA_25 - C_25 -51.82 ( 4.89) Gly_26 C_25 - N_26 - CA_26 - C_26 -64.64 (15.23) Asn_27 C_26 - N_27 - CA_27 - C_27 -66.09 (21.58) Trp_28 C_27 - N_28 - CA_28 - C_28 -60.41 (11.68) Val_29 C_28 - N_29 - CA_29 - C_29 -61.26 (22.65) Cys_30 C_29 - N_30 - CA_30 - C_30 -61.12 (12.62) Ala_31 C_30 - N_31 - CA_31 - C_31 -60.13 (19.59) Ala_32 C_31 - N_32 - CA_32 - C_32 -53.81 (11.82) Lys_33 C_32 - N_33 - CA_33 - C_33 -84.40 (24.89) Phe_34 C_33 - N_34 - CA_34 - C_34 -81.06 ( 7.30) Glu_35 C_34 - N_35 - CA_35 - C_35 -136.87 (23.10) Ser_36 C_35 - N_36 - CA_36 - C_36 57.02 (30.92) Asn_37 C_36 - N_37 - CA_37 - C_37 73.00 ( 8.18) Phe_38 C_37 - N_38 - CA_38 - C_38 -102.18 (13.01) Asn_39 C_38 - N_39 - CA_39 - C_39 -63.29 (13.58) Thr_40 C_39 - N_40 - CA_40 - C_40 -93.81 (11.81) Gln_41 C_40 - N_41 - CA_41 - C_41 -63.47 (20.90) Ala_42 C_41 - N_42 - CA_42 - C_42 -130.81 (15.52) Thr_43 C_42 - N_43 - CA_43 - C_43 -146.09 (18.55) Asn_44 C_43 - N_44 - CA_44 - C_44 -92.14 (15.02) Arg_45 C_44 - N_45 - CA_45 - C_45 -99.49 (23.86) Asn_46 C_45 - N_46 - CA_46 - C_46 -61.59 (13.08) Thr_47 C_46 - N_47 - CA_47 - C_47 -76.32 (29.14) Asp_48 C_47 - N_48 - CA_48 - C_48 93.24 (19.81) Gly_49 C_48 - N_49 - CA_49 - C_49 -81.09 (14.03) Ser_50 C_49 - N_50 - CA_50 - C_50 -136.61 (12.38) Thr_51 C_50 - N_51 - CA_51 - C_51 -102.30 ( 4.08) Asp_52 C_51 - N_52 - CA_52 - C_52 -134.13 (24.04) Tyr_53 C_52 - N_53 - CA_53 - C_53 91.48 (15.00) Gly_54 C_53 - N_54 - CA_54 - C_54 -53.90 (23.39) Ile_55 C_54 - N_55 - CA_55 - C_55 -114.04 (28.62) Leu_56 C_55 - N_56 - CA_56 - C_56 44.54 (12.67) Gln_57 C_56 - N_57 - CA_57 - C_57 -84.45 (17.93) Ile_58 C_57 - N_58 - CA_58 - C_58 -94.23 (22.83) Asn_59 C_58 - N_59 - CA_59 - C_59 -69.32 (14.58) Ser_60 C_59 - N_60 - CA_60 - C_60 -66.28 (12.66) Arg_61 C_60 - N_61 - CA_61 - C_61 -116.10 (10.55) Trp_62 C_61 - N_62 - CA_62 - C_62 -109.16 ( 8.92) Trp_63 C_62 - N_63 - CA_63 - C_63 -143.56 ( 8.68) Cys_64 C_63 - N_64 - CA_64 - C_64 -102.23 (25.33) Asn_65 C_64 - N_65 - CA_65 - C_65 -118.06 (18.01) Asp_66 C_65 - N_66 - CA_66 - C_66 69.38 (20.83) Gly_67 C_66 - N_67 - CA_67 - C_67 -134.39 (18.46) Arg_68 C_67 - N_68 - CA_68 - C_68 -121.91 ( 9.64) Thr_69 C_68 - N_69 - CA_69 - C_69 -41.82 (17.03) Pro_70 C_69 - N_70 - CA_70 - C_70 60.25 ( 5.58) Gly_71 C_70 - N_71 - CA_71 - C_71 -77.99 (10.14) Ser_72 C_71 - N_72 - CA_72 - C_72 -100.28 (14.20) Arg_73 C_72 - N_73 - CA_73 - C_73 43.77 (11.69) Asn_74 C_73 - N_74 - CA_74 - C_74 -68.10 ( 6.64) Leu_75 C_74 - N_75 - CA_75 - C_75 -86.81 (16.13) Cys_76 C_75 - N_76 - CA_76 - C_76 57.03 ( 9.95) Asn_77 C_76 - N_77 - CA_77 - C_77 -157.33 ( 8.33) Ile_78 C_77 - N_78 - CA_78 - C_78 -70.23 (14.49) Pro_79 C_78 - N_79 - CA_79 - C_79 -60.13 (10.71) Cys_80 C_79 - N_80 - CA_80 - C_80 -56.73 (31.29) Ser_81 C_80 - N_81 - CA_81 - C_81 -62.13 (14.55) Ala_82 C_81 - N_82 - CA_82 - C_82 -79.60 (29.26) Leu_83 C_82 - N_83 - CA_83 - C_83 -100.60 (15.61) Leu_84 C_83 - N_84 - CA_84 - C_84 -61.49 (21.61) Ser_85 C_84 - N_85 - CA_85 - C_85 -74.90 (32.14) Ser_86 C_85 - N_86 - CA_86 - C_86 -81.96 (13.56) Asp_87 C_86 - N_87 - CA_87 - C_87 -89.38 (34.00) Ile_88 C_87 - N_88 - CA_88 - C_88 -46.23 (17.81) Thr_89 C_88 - N_89 - CA_89 - C_89 -70.89 (17.69) Ala_90 C_89 - N_90 - CA_90 - C_90 -63.33 (14.54) Ser_91 C_90 - N_91 - CA_91 - C_91 -58.24 (33.72) Val_92 C_91 - N_92 - CA_92 - C_92 -57.53 (17.72) Asn_93 C_92 - N_93 - CA_93 - C_93 -68.85 (18.15) Cys_94 C_93 - N_94 - CA_94 - C_94 -59.15 (16.34) Ala_95 C_94 - N_95 - CA_95 - C_95 -57.22 (17.66) Lys_96 C_95 - N_96 - CA_96 - C_96 -63.73 (10.75) Lys_97 C_96 - N_97 - CA_97 - C_97 -63.29 ( 6.15) Ile_98 C_97 - N_98 - CA_98 - C_98 -63.31 (27.50) Val_99 C_98 - N_99 - CA_99 - C_99 -88.20 (10.81) Ser_100 C_99 - N_100 - CA_100 - C_100 -74.60 (18.98) Asp_101 C_100 - N_101 - CA_101 - C_101 118.43 (23.27) Gly_102 C_101 - N_102 - CA_102 - C_102 -101.66 ( 4.86) Asn_103 C_102 - N_103 - CA_103 - C_103 58.08 (18.24) Gly_104 C_103 - N_104 - CA_104 - C_104 -71.10 (21.97) Met_105 C_104 - N_105 - CA_105 - C_105 -62.71 (28.58) Asn_106 C_105 - N_106 - CA_106 - C_106 -57.63 ( 1.72) Ala_107 C_106 - N_107 - CA_107 - C_107 -105.14 (18.51) Trp_108 C_107 - N_108 - CA_108 - C_108 -56.08 (15.80) Val_109 C_108 - N_109 - CA_109 - C_109 -71.10 (27.15) Ala_110 C_109 - N_110 - CA_110 - C_110 -65.79 (18.00) Trp_111 C_110 - N_111 - CA_111 - C_111 -61.33 (20.58) Arg_112 C_111 - N_112 - CA_112 - C_112 -81.68 ( 3.38) Asn_113 C_112 - N_113 - CA_113 - C_113 -128.58 (18.05) Arg_114 C_113 - N_114 - CA_114 - C_114 -113.34 ( 4.04) Cys_115 C_114 - N_115 - CA_115 - C_115 -49.86 (17.66) Lys_116 C_115 - N_116 - CA_116 - C_116 78.51 (20.48) Gly_117 C_116 - N_117 - CA_117 - C_117 -98.41 (20.13) Thr_118 C_117 - N_118 - CA_118 - C_118 -83.50 ( 2.66) Asp_119 C_118 - N_119 - CA_119 - C_119 -71.65 (42.51) Val_120 C_119 - N_120 - CA_120 - C_120 -59.25 (18.55) Gln_121 C_120 - N_121 - CA_121 - C_121 -59.90 (11.59) Ala_122 C_121 - N_122 - CA_122 - C_122 -70.11 (30.76) Trp_123 C_122 - N_123 - CA_123 - C_123 -113.46 (26.71) Ile_124 C_123 - N_124 - CA_124 - C_124 -57.98 (24.31) Arg_125 C_124 - N_125 - CA_125 - C_125 80.38 (28.59) Gly_126 C_125 - N_126 - CA_126 - C_126 -80.67 (23.24) Cys_127 C_126 - N_127 - CA_127 - C_127 -86.04 ( 6.32) Arg_128 C_127 - N_128 - CA_128 - C_128 -162.06 (25.53) Leu_129 C_128 - N_129 - CA_129 - C_129 Dihedral angle PSI 142.20 (18.08) Lys_1 N_1 - CA_1 - C_1 - N_2 112.02 (10.88) Val_2 N_2 - CA_2 - C_2 - N_3 156.09 ( 9.74) Phe_3 N_3 - CA_3 - C_3 - N_4 158.58 (12.88) Gly_4 N_4 - CA_4 - C_4 - N_5 -57.58 ( 3.98) Arg_5 N_5 - CA_5 - C_5 - N_6 -34.76 (16.15) Cys_6 N_6 - CA_6 - C_6 - N_7 -44.61 (14.61) Glu_7 N_7 - CA_7 - C_7 - N_8 -43.55 (19.20) Leu_8 N_8 - CA_8 - C_8 - N_9 -39.92 (13.45) Ala_9 N_9 - CA_9 - C_9 - N_10 -40.82 (18.65) Ala_10 N_10 - CA_10 - C_10 - N_11 -38.29 (17.74) Ala_11 N_11 - CA_11 - C_11 - N_12 -37.42 (13.70) Met_12 N_12 - CA_12 - C_12 - N_13 -45.59 ( 8.75) Lys_13 N_13 - CA_13 - C_13 - N_14 -29.74 ( 8.71) Arg_14 N_14 - CA_14 - C_14 - N_15 11.51 (11.51) His_15 N_15 - CA_15 - C_15 - N_16 19.20 (15.79) Gly_16 N_16 - CA_16 - C_16 - N_17 -22.84 ( 5.94) Leu_17 N_17 - CA_17 - C_17 - N_18 124.83 (15.74) Asp_18 N_18 - CA_18 - C_18 - N_19 15.90 (23.57) Asn_19 N_19 - CA_19 - C_19 - N_20 125.00 (12.55) Tyr_20 N_20 - CA_20 - C_20 - N_21 31.24 (11.58) Arg_21 N_21 - CA_21 - C_21 - N_22 1.45 (14.56) Gly_22 N_22 - CA_22 - C_22 - N_23 117.27 (11.64) Tyr_23 N_23 - CA_23 - C_23 - N_24 160.17 (10.97) Ser_24 N_24 - CA_24 - C_24 - N_25 -46.68 (10.84) Leu_25 N_25 - CA_25 - C_25 - N_26 -33.49 (10.38) Gly_26 N_26 - CA_26 - C_26 - N_27 -44.18 (13.39) Asn_27 N_27 - CA_27 - C_27 - N_28 -46.57 (18.24) Trp_28 N_28 - CA_28 - C_28 - N_29 -45.59 ( 7.40) Val_29 N_29 - CA_29 - C_29 - N_30 -43.66 ( 9.41) Cys_30 N_30 - CA_30 - C_30 - N_31 -45.71 (12.92) Ala_31 N_31 - CA_31 - C_31 - N_32 -47.54 (17.71) Ala_32 N_32 - CA_32 - C_32 - N_33 -49.85 (10.47) Lys_33 N_33 - CA_33 - C_33 - N_34 -19.53 ( 4.93) Phe_34 N_34 - CA_34 - C_34 - N_35 -39.02 (19.34) Glu_35 N_35 - CA_35 - C_35 - N_36 -2.75 (20.81) Ser_36 N_36 - CA_36 - C_36 - N_37 32.27 (19.43) Asn_37 N_37 - CA_37 - C_37 - N_38 18.56 (13.14) Phe_38 N_38 - CA_38 - C_38 - N_39 117.11 (19.85) Asn_39 N_39 - CA_39 - C_39 - N_40 -19.99 ( 8.08) Thr_40 N_40 - CA_40 - C_40 - N_41 5.93 (20.83) Gln_41 N_41 - CA_41 - C_41 - N_42 130.15 (16.87) Ala_42 N_42 - CA_42 - C_42 - N_43 146.54 ( 8.48) Thr_43 N_43 - CA_43 - C_43 - N_44 133.46 (15.56) Asn_44 N_44 - CA_44 - C_44 - N_45 142.21 (10.47) Arg_45 N_45 - CA_45 - C_45 - N_46 162.03 (13.27) Asn_46 N_46 - CA_46 - C_46 - N_47 -32.16 (13.06) Thr_47 N_47 - CA_47 - C_47 - N_48 -2.81 (18.04) Asp_48 N_48 - CA_48 - C_48 - N_49 0.41 ( 9.31) Gly_49 N_49 - CA_49 - C_49 - N_50 169.07 ( 5.74) Ser_50 N_50 - CA_50 - C_50 - N_51 146.35 (13.08) Thr_51 N_51 - CA_51 - C_51 - N_52 137.66 (16.38) Asp_52 N_52 - CA_52 - C_52 - N_53 133.72 (15.07) Tyr_53 N_53 - CA_53 - C_53 - N_54 -175.01 (10.09) Gly_54 N_54 - CA_54 - C_54 - N_55 -31.54 (22.41) Ile_55 N_55 - CA_55 - C_55 - N_56 10.61 (26.08) Leu_56 N_56 - CA_56 - C_56 - N_57 62.03 ( 3.61) Gln_57 N_57 - CA_57 - C_57 - N_58 138.73 ( 7.63) Ile_58 N_58 - CA_58 - C_58 - N_59 136.08 (10.66) Asn_59 N_59 - CA_59 - C_59 - N_60 -15.56 (15.63) Ser_60 N_60 - CA_60 - C_60 - N_61 -38.58 (13.19) Arg_61 N_61 - CA_61 - C_61 - N_62 -30.02 (18.28) Trp_62 N_62 - CA_62 - C_62 - N_63 -29.91 ( 5.48) Trp_63 N_63 - CA_63 - C_63 - N_64 162.89 (12.51) Cys_64 N_64 - CA_64 - C_64 - N_65 125.90 (18.84) Asn_65 N_65 - CA_65 - C_65 - N_66 -0.30 ( 7.06) Asp_66 N_66 - CA_66 - C_66 - N_67 10.46 (13.06) Gly_67 N_67 - CA_67 - C_67 - N_68 18.33 ( 8.74) Arg_68 N_68 - CA_68 - C_68 - N_69 83.85 (23.17) Thr_69 N_69 - CA_69 - C_69 - N_70 126.73 ( 7.69) Pro_70 N_70 - CA_70 - C_70 - N_71 45.57 (21.89) Gly_71 N_71 - CA_71 - C_71 - N_72 155.10 (14.78) Ser_72 N_72 - CA_72 - C_72 - N_73 -9.98 ( 9.86) Arg_73 N_73 - CA_73 - C_73 - N_74 58.21 (12.25) Asn_74 N_74 - CA_74 - C_74 - N_75 -32.71 (18.35) Leu_75 N_75 - CA_75 - C_75 - N_76 -1.20 (17.85) Cys_76 N_76 - CA_76 - C_76 - N_77 54.47 (15.09) Asn_77 N_77 - CA_77 - C_77 - N_78 144.48 (10.68) Ile_78 N_78 - CA_78 - C_78 - N_79 141.91 (20.52) Pro_79 N_79 - CA_79 - C_79 - N_80 -27.66 ( 8.95) Cys_80 N_80 - CA_80 - C_80 - N_81 -33.06 (21.22) Ser_81 N_81 - CA_81 - C_81 - N_82 -23.07 (12.49) Ala_82 N_82 - CA_82 - C_82 - N_83 -2.66 (21.91) Leu_83 N_83 - CA_83 - C_83 - N_84 -6.03 ( 9.89) Leu_84 N_84 - CA_84 - C_84 - N_85 160.87 ( 3.48) Ser_85 N_85 - CA_85 - C_85 - N_86 -23.38 (10.13) Ser_86 N_86 - CA_86 - C_86 - N_87 119.25 (28.64) Asp_87 N_87 - CA_87 - C_87 - N_88 4.61 (17.59) Ile_88 N_88 - CA_88 - C_88 - N_89 -47.01 (19.69) Thr_89 N_89 - CA_89 - C_89 - N_90 -34.46 (18.06) Ala_90 N_90 - CA_90 - C_90 - N_91 -50.44 (20.80) Ser_91 N_91 - CA_91 - C_91 - N_92 -48.31 (28.59) Val_92 N_92 - CA_92 - C_92 - N_93 -42.33 (11.59) Asn_93 N_93 - CA_93 - C_93 - N_94 -40.20 (20.82) Cys_94 N_94 - CA_94 - C_94 - N_95 -41.30 ( 8.88) Ala_95 N_95 - CA_95 - C_95 - N_96 -44.88 (18.16) Lys_96 N_96 - CA_96 - C_96 - N_97 -41.13 (15.34) Lys_97 N_97 - CA_97 - C_97 - N_98 -49.73 (14.72) Ile_98 N_98 - CA_98 - C_98 - N_99 -21.08 (19.68) Val_99 N_99 - CA_99 - C_99 - N_100 -5.91 ( 9.83) Ser_100 N_100 - CA_100 - C_100 - N_101 -2.65 (20.93) Asp_101 N_101 - CA_101 - C_101 - N_102 -30.47 (15.39) Gly_102 N_102 - CA_102 - C_102 - N_103 11.43 ( 5.41) Asn_103 N_103 - CA_103 - C_103 - N_104 -145.39 ( 7.29) Gly_104 N_104 - CA_104 - C_104 - N_105 -8.59 (13.55) Met_105 N_105 - CA_105 - C_105 - N_106 -19.35 ( 5.27) Asn_106 N_106 - CA_106 - C_106 - N_107 -20.10 (13.10) Ala_107 N_107 - CA_107 - C_107 - N_108 104.54 (23.47) Trp_108 N_108 - CA_108 - C_108 - N_109 -40.00 (23.63) Val_109 N_109 - CA_109 - C_109 - N_110 -27.45 (17.01) Ala_110 N_110 - CA_110 - C_110 - N_111 -47.66 (22.57) Trp_111 N_111 - CA_111 - C_111 - N_112 -44.55 (10.67) Arg_112 N_112 - CA_112 - C_112 - N_113 -25.98 (11.66) Asn_113 N_113 - CA_113 - C_113 - N_114 -10.83 ( 6.85) Arg_114 N_114 - CA_114 - C_114 - N_115 -49.26 (16.16) Cys_115 N_115 - CA_115 - C_115 - N_116 125.21 (11.26) Lys_116 N_116 - CA_116 - C_116 - N_117 3.39 (11.48) Gly_117 N_117 - CA_117 - C_117 - N_118 175.48 ( 9.96) Thr_118 N_118 - CA_118 - C_118 - N_119 89.04 (28.54) Asp_119 N_119 - CA_119 - C_119 - N_120 -22.71 (14.07) Val_120 N_120 - CA_120 - C_120 - N_121 -22.57 (13.80) Gln_121 N_121 - CA_121 - C_121 - N_122 -28.04 (19.59) Ala_122 N_122 - CA_122 - C_122 - N_123 -18.57 (11.16) Trp_123 N_123 - CA_123 - C_123 - N_124 2.59 (17.99) Ile_124 N_124 - CA_124 - C_124 - N_125 142.78 (15.04) Arg_125 N_125 - CA_125 - C_125 - N_126 -13.34 (17.95) Gly_126 N_126 - CA_126 - C_126 - N_127 147.37 (15.71) Cys_127 N_127 - CA_127 - C_127 - N_128 93.03 (18.48) Arg_128 N_128 - CA_128 - C_128 - N_129 Dihedral angle CHI1 172.36 (16.65) Arg_5 N_5 - CA_5 - CB_5 - CG_5 177.64 (15.76) Arg_14 N_14 - CA_14 - CB_14 - CG_14 -61.22 (12.52) Arg_21 N_21 - CA_21 - CB_21 - CG_21 -172.69 (11.56) Arg_45 N_45 - CA_45 - CB_45 - CG_45 -166.40 (12.45) Arg_61 N_61 - CA_61 - CB_61 - CG_61 55.69 (13.33) Arg_68 N_68 - CA_68 - CB_68 - CG_68 -123.37 ( 5.43) Arg_73 N_73 - CA_73 - CB_73 - CG_73 -46.45 (11.52) Arg_112 N_112 - CA_112 - CB_112 - CG_112 -55.65 ( 9.37) Arg_114 N_114 - CA_114 - CB_114 - CG_114 145.44 (14.90) Arg_125 N_125 - CA_125 - CB_125 - CG_125 -175.92 (18.06) Arg_128 N_128 - CA_128 - CB_128 - CG_128 -68.31 (18.84) Asn_19 N_19 - CA_19 - CB_19 - CG_19 -77.08 ( 9.16) Asn_27 N_27 - CA_27 - CB_27 - CG_27 -154.54 (12.02) Asn_37 N_37 - CA_37 - CB_37 - CG_37 -176.24 ( 4.42) Asn_39 N_39 - CA_39 - CB_39 - CG_39 -72.38 (17.69) Asn_44 N_44 - CA_44 - CB_44 - CG_44 -46.43 (12.91) Asn_46 N_46 - CA_46 - CB_46 - CG_46 -174.91 ( 3.14) Asn_59 N_59 - CA_59 - CB_59 - CG_59 174.01 ( 2.86) Asn_65 N_65 - CA_65 - CB_65 - CG_65 -164.21 (13.26) Asn_74 N_74 - CA_74 - CB_74 - CG_74 -152.53 ( 8.06) Asn_77 N_77 - CA_77 - CB_77 - CG_77 -67.43 (29.04) Asn_93 N_93 - CA_93 - CB_93 - CG_93 -51.20 ( 1.74) Asn_103 N_103 - CA_103 - CB_103 - CG_103 -63.69 (10.58) Asn_106 N_106 - CA_106 - CB_106 - CG_106 -69.81 (14.78) Asn_113 N_113 - CA_113 - CB_113 - CG_113 -175.79 (11.30) Asp_18 N_18 - CA_18 - CB_18 - CG_18 66.06 (21.54) Asp_48 N_48 - CA_48 - CB_48 - CG_48 -65.42 (11.39) Asp_52 N_52 - CA_52 - CB_52 - CG_52 67.22 (10.05) Asp_66 N_66 - CA_66 - CB_66 - CG_66 -179.79 ( 1.91) Asp_87 N_87 - CA_87 - CB_87 - CG_87 -154.50 ( 7.59) Asp_101 N_101 - CA_101 - CB_101 - CG_101 173.09 ( 5.85) Asp_119 N_119 - CA_119 - CB_119 - CG_119 -69.97 (15.86) Cys_6 N_6 - CA_6 - CB_6 - SG_6 -177.70 ( 6.12) Cys_30 N_30 - CA_30 - CB_30 - SG_30 63.81 (13.80) Cys_64 N_64 - CA_64 - CB_64 - SG_64 -59.61 (12.06) Cys_76 N_76 - CA_76 - CB_76 - SG_76 -64.41 (14.04) Cys_80 N_80 - CA_80 - CB_80 - SG_80 -171.15 ( 8.28) Cys_94 N_94 - CA_94 - CB_94 - SG_94 -60.26 (19.44) Cys_115 N_115 - CA_115 - CB_115 - SG_115 -53.82 (15.36) Cys_127 N_127 - CA_127 - CB_127 - SG_127 -66.21 (10.65) Gln_41 N_41 - CA_41 - CB_41 - CG_41 -69.26 (19.24) Gln_57 N_57 - CA_57 - CB_57 - CG_57 -113.21 (19.55) Gln_121 N_121 - CA_121 - CB_121 - CG_121 176.43 (19.37) Glu_7 N_7 - CA_7 - CB_7 - CG_7 -71.24 (14.65) Glu_35 N_35 - CA_35 - CB_35 - CG_35 -89.09 ( 7.63) His_15 N_15 - CA_15 - CB_15 - CG_15 -158.65 ( 5.23) Ile_55 N_55 - CA_55 - CB_55 - CG1_55 -64.57 ( 5.14) Ile_58 N_58 - CA_58 - CB_58 - CG1_58 -152.58 (12.69) Ile_78 N_78 - CA_78 - CB_78 - CG1_78 58.97 (22.05) Ile_88 N_88 - CA_88 - CB_88 - CG1_88 -56.31 (11.72) Ile_98 N_98 - CA_98 - CB_98 - CG1_98 56.70 (13.15) Ile_124 N_124 - CA_124 - CB_124 - CG1_124 -179.42 ( 9.18) Leu_8 N_8 - CA_8 - CB_8 - CG_8 -73.83 ( 6.71) Leu_17 N_17 - CA_17 - CB_17 - CG_17 -130.15 (13.31) Leu_25 N_25 - CA_25 - CB_25 - CG_25 -76.64 ( 7.85) Leu_56 N_56 - CA_56 - CB_56 - CG_56 -108.06 ( 9.43) Leu_75 N_75 - CA_75 - CB_75 - CG_75 -54.37 (21.12) Leu_83 N_83 - CA_83 - CB_83 - CG_83 -61.39 ( 8.55) Leu_84 N_84 - CA_84 - CB_84 - CG_84 18.78 (14.61) Leu_129 N_129 - CA_129 - CB_129 - CG_129 170.10 ( 8.19) Lys_1 N_1 - CA_1 - CB_1 - CG_1 -156.27 ( 3.72) Lys_13 N_13 - CA_13 - CB_13 - CG_13 165.65 ( 6.14) Lys_33 N_33 - CA_33 - CB_33 - CG_33 -73.51 (26.52) Lys_96 N_96 - CA_96 - CB_96 - CG_96 -120.99 ( 8.78) Lys_97 N_97 - CA_97 - CB_97 - CG_97 -166.99 ( 9.65) Lys_116 N_116 - CA_116 - CB_116 - CG_116 -81.42 ( 9.98) Met_12 N_12 - CA_12 - CB_12 - CG_12 -71.32 ( 8.28) Met_105 N_105 - CA_105 - CB_105 - CG_105 -83.84 (23.98) Phe_3 N_3 - CA_3 - CB_3 - CG_3 -63.02 ( 5.09) Phe_34 N_34 - CA_34 - CB_34 - CG_34 -63.16 (30.38) Phe_38 N_38 - CA_38 - CB_38 - CG_38 0.27 (10.02) Pro_70 N_70 - CA_70 - CB_70 - CG_70 5.02 (10.24) Pro_79 N_79 - CA_79 - CB_79 - CG_79 72.42 (10.82) Ser_24 N_24 - CA_24 - CB_24 - OG_24 68.85 (12.72) Ser_36 N_36 - CA_36 - CB_36 - OG_36 56.55 (13.33) Ser_50 N_50 - CA_50 - CB_50 - OG_50 74.11 (15.89) Ser_60 N_60 - CA_60 - CB_60 - OG_60 156.45 (11.26) Ser_72 N_72 - CA_72 - CB_72 - OG_72 64.12 (24.97) Ser_81 N_81 - CA_81 - CB_81 - OG_81 167.36 ( 3.44) Ser_85 N_85 - CA_85 - CB_85 - OG_85 50.18 (31.00) Ser_86 N_86 - CA_86 - CB_86 - OG_86 -91.65 (16.63) Ser_91 N_91 - CA_91 - CB_91 - OG_91 -66.99 (21.40) Ser_100 N_100 - CA_100 - CB_100 - OG_100 65.96 (12.74) Thr_40 N_40 - CA_40 - CB_40 - OG1_40 56.81 (23.20) Thr_43 N_43 - CA_43 - CB_43 - OG1_43 68.79 (12.42) Thr_47 N_47 - CA_47 - CB_47 - OG1_47 -59.36 (22.45) Thr_51 N_51 - CA_51 - CB_51 - OG1_51 -39.44 (22.67) Thr_69 N_69 - CA_69 - CB_69 - OG1_69 -57.08 (21.63) Thr_89 N_89 - CA_89 - CB_89 - OG1_89 68.75 ( 7.96) Thr_118 N_118 - CA_118 - CB_118 - OG1_118 -64.19 ( 9.65) Trp_28 N_28 - CA_28 - CB_28 - CG_28 -44.21 (13.10) Trp_62 N_62 - CA_62 - CB_62 - CG_62 -54.59 (17.74) Trp_63 N_63 - CA_63 - CB_63 - CG_63 -80.48 ( 6.68) Trp_108 N_108 - CA_108 - CB_108 - CG_108 177.87 (12.62) Trp_111 N_111 - CA_111 - CB_111 - CG_111 -64.51 ( 9.40) Trp_123 N_123 - CA_123 - CB_123 - CG_123 -170.07 (10.36) Tyr_20 N_20 - CA_20 - CB_20 - CG_20 -72.15 (13.10) Tyr_23 N_23 - CA_23 - CB_23 - CG_23 -69.35 (15.59) Tyr_53 N_53 - CA_53 - CB_53 - CG_53 -177.61 ( 8.36) Val_2 N_2 - CA_2 - CB_2 - CG1_2 174.41 (14.55) Val_29 N_29 - CA_29 - CB_29 - CG1_29 167.87 (15.13) Val_92 N_92 - CA_92 - CB_92 - CG1_92 77.10 (16.90) Val_99 N_99 - CA_99 - CB_99 - CG1_99 55.54 ( 7.43) Val_109 N_109 - CA_109 - CB_109 - CG1_109 -72.30 (14.50) Val_120 N_120 - CA_120 - CB_120 - CG1_120 Dihedral angle CHI2 179.78 (17.36) Arg_5 CA_5 - CB_5 - CG_5 - CD_5 -163.16 (14.22) Arg_14 CA_14 - CB_14 - CG_14 - CD_14 -83.59 ( 5.17) Arg_21 CA_21 - CB_21 - CG_21 - CD_21 79.95 (13.37) Arg_45 CA_45 - CB_45 - CG_45 - CD_45 52.57 ( 4.43) Arg_61 CA_61 - CB_61 - CG_61 - CD_61 156.32 (16.39) Arg_68 CA_68 - CB_68 - CG_68 - CD_68 -105.10 ( 9.93) Arg_73 CA_73 - CB_73 - CG_73 - CD_73 -165.28 (10.52) Arg_112 CA_112 - CB_112 - CG_112 - CD_112 -167.03 (14.56) Arg_114 CA_114 - CB_114 - CG_114 - CD_114 178.91 ( 6.98) Arg_125 CA_125 - CB_125 - CG_125 - CD_125 -179.88 (14.96) Arg_128 CA_128 - CB_128 - CG_128 - CD_128 134.41 (14.59) Asn_19 CA_19 - CB_19 - CG_19 - OD1_19 -76.56 (22.77) Asn_27 CA_27 - CB_27 - CG_27 - OD1_27 32.21 ( 7.74) Asn_37 CA_37 - CB_37 - CG_37 - OD1_37 -4.81 ( 3.01) Asn_39 CA_39 - CB_39 - CG_39 - OD1_39 -65.08 (22.47) Asn_44 CA_44 - CB_44 - CG_44 - OD1_44 127.83 (12.28) Asn_46 CA_46 - CB_46 - CG_46 - OD1_46 -94.96 ( 7.98) Asn_59 CA_59 - CB_59 - CG_59 - OD1_59 69.61 (13.39) Asn_65 CA_65 - CB_65 - CG_65 - OD1_65 15.33 (20.57) Asn_74 CA_74 - CB_74 - CG_74 - OD1_74 34.54 (14.70) Asn_77 CA_77 - CB_77 - CG_77 - OD1_77 175.91 (23.17) Asn_93 CA_93 - CB_93 - CG_93 - OD1_93 -89.01 (20.42) Asn_103 CA_103 - CB_103 - CG_103 - OD1_103 -67.68 (22.60) Asn_106 CA_106 - CB_106 - CG_106 - OD1_106 -29.69 ( 7.78) Asn_113 CA_113 - CB_113 - CG_113 - OD1_113 23.33 (19.07) Asp_18 CA_18 - CB_18 - CG_18 - OD1_18 -9.14 (16.14) Asp_48 CA_48 - CB_48 - CG_48 - OD1_48 -25.35 ( 4.48) Asp_52 CA_52 - CB_52 - CG_52 - OD1_52 2.99 (14.72) Asp_66 CA_66 - CB_66 - CG_66 - OD1_66 -29.97 ( 4.63) Asp_87 CA_87 - CB_87 - CG_87 - OD1_87 -130.79 ( 9.23) Asp_101 CA_101 - CB_101 - CG_101 - OD1_101 21.39 ( 3.01) Asp_119 CA_119 - CB_119 - CG_119 - OD1_119 -168.23 ( 6.83) Gln_41 CA_41 - CB_41 - CG_41 - CD_41 -68.62 ( 5.88) Gln_57 CA_57 - CB_57 - CG_57 - CD_57 -159.57 (14.15) Gln_121 CA_121 - CB_121 - CG_121 - CD_121 -174.49 (17.89) Glu_7 CA_7 - CB_7 - CG_7 - CD_7 -71.15 (17.33) Glu_35 CA_35 - CB_35 - CG_35 - CD_35 104.09 (21.27) His_15 CA_15 - CB_15 - CG_15 - ND1_15 104.65 (17.55) Ile_55 CA_55 - CB_55 - CG1_55 - CD1_55 171.01 (10.83) Ile_58 CA_58 - CB_58 - CG1_58 - CD1_58 70.84 (20.33) Ile_78 CA_78 - CB_78 - CG1_78 - CD1_78 151.36 ( 6.38) Ile_88 CA_88 - CB_88 - CG1_88 - CD1_88 162.33 (10.85) Ile_98 CA_98 - CB_98 - CG1_98 - CD1_98 161.53 ( 5.23) Ile_124 CA_124 - CB_124 - CG1_124 - CD1_124 76.32 (16.09) Leu_8 CA_8 - CB_8 - CG_8 - CD1_8 178.38 (15.33) Leu_17 CA_17 - CB_17 - CG_17 - CD1_17 -141.69 (19.63) Leu_25 CA_25 - CB_25 - CG_25 - CD1_25 173.04 ( 8.81) Leu_56 CA_56 - CB_56 - CG_56 - CD1_56 14.85 (19.17) Leu_75 CA_75 - CB_75 - CG_75 - CD1_75 -178.92 ( 4.83) Leu_83 CA_83 - CB_83 - CG_83 - CD1_83 -168.39 ( 8.17) Leu_84 CA_84 - CB_84 - CG_84 - CD1_84 127.49 (11.76) Leu_129 CA_129 - CB_129 - CG_129 - CD1_129 -172.22 (15.84) Lys_1 CA_1 - CB_1 - CG_1 - CD_1 -151.12 ( 6.06) Lys_13 CA_13 - CB_13 - CG_13 - CD_13 64.79 (18.82) Lys_33 CA_33 - CB_33 - CG_33 - CD_33 168.95 ( 7.71) Lys_96 CA_96 - CB_96 - CG_96 - CD_96 110.06 ( 9.39) Lys_97 CA_97 - CB_97 - CG_97 - CD_97 178.64 (11.38) Lys_116 CA_116 - CB_116 - CG_116 - CD_116 173.61 ( 7.54) Met_12 CA_12 - CB_12 - CG_12 - SD_12 -157.99 ( 7.17) Met_105 CA_105 - CB_105 - CG_105 - SD_105 -98.22 (29.15) Phe_3 CA_3 - CB_3 - CG_3 - CD1_3 121.03 (10.83) Phe_34 CA_34 - CB_34 - CG_34 - CD1_34 -33.34 (27.47) Phe_38 CA_38 - CB_38 - CG_38 - CD1_38 -18.59 ( 6.65) Pro_70 CA_70 - CB_70 - CG_70 - CD_70 3.58 ( 2.54) Pro_79 CA_79 - CB_79 - CG_79 - CD_79 104.41 (28.01) Trp_28 CA_28 - CB_28 - CG_28 - CD1_28 95.69 (10.92) Trp_62 CA_62 - CB_62 - CG_62 - CD1_62 102.32 (22.90) Trp_63 CA_63 - CB_63 - CG_63 - CD1_63 -78.09 (22.39) Trp_108 CA_108 - CB_108 - CG_108 - CD1_108 80.69 (32.99) Trp_111 CA_111 - CB_111 - CG_111 - CD1_111 100.42 (19.07) Trp_123 CA_123 - CB_123 - CG_123 - CD1_123 83.69 ( 6.89) Tyr_20 CA_20 - CB_20 - CG_20 - CD1_20 -84.76 (14.91) Tyr_23 CA_23 - CB_23 - CG_23 - CD1_23 -92.25 (22.61) Tyr_53 CA_53 - CB_53 - CG_53 - CD1_53 Dihedral angle CHI3 73.06 (21.09) Arg_5 CB_5 - CG_5 - CD_5 - NE_5 154.49 (13.91) Arg_14 CB_14 - CG_14 - CD_14 - NE_14 -174.54 ( 9.84) Arg_21 CB_21 - CG_21 - CD_21 - NE_21 148.51 ( 5.62) Arg_45 CB_45 - CG_45 - CD_45 - NE_45 105.72 (27.36) Arg_61 CB_61 - CG_61 - CD_61 - NE_61 -157.94 (10.48) Arg_68 CB_68 - CG_68 - CD_68 - NE_68 156.79 (12.40) Arg_73 CB_73 - CG_73 - CD_73 - NE_73 -102.29 (19.59) Arg_112 CB_112 - CG_112 - CD_112 - NE_112 75.19 (15.44) Arg_114 CB_114 - CG_114 - CD_114 - NE_114 -163.51 (15.79) Arg_125 CB_125 - CG_125 - CD_125 - NE_125 -109.56 (19.46) Arg_128 CB_128 - CG_128 - CD_128 - NE_128 77.07 (24.92) Gln_41 CB_41 - CG_41 - CD_41 - OE1_41 -88.89 (23.61) Gln_57 CB_57 - CG_57 - CD_57 - OE1_57 107.58 (30.72) Gln_121 CB_121 - CG_121 - CD_121 - OE1_121 22.27 (11.91) Glu_7 CB_7 - CG_7 - CD_7 - OE1_7 -5.78 (27.70) Glu_35 CB_35 - CG_35 - CD_35 - OE1_35 -179.60 ( 9.52) Lys_1 CB_1 - CG_1 - CD_1 - CE_1 169.99 (13.31) Lys_13 CB_13 - CG_13 - CD_13 - CE_13 176.98 (10.98) Lys_33 CB_33 - CG_33 - CD_33 - CE_33 168.14 ( 6.27) Lys_96 CB_96 - CG_96 - CD_96 - CE_96 59.10 (12.27) Lys_97 CB_97 - CG_97 - CD_97 - CE_97 -170.49 ( 8.39) Lys_116 CB_116 - CG_116 - CD_116 - CE_116 157.02 ( 5.03) Met_12 CB_12 - CG_12 - SD_12 - CE_12 69.61 (10.48) Met_105 CB_105 - CG_105 - SD_105 - CE_105 29.11 ( 7.54) Pro_70 CB_70 - CG_70 - CD_70 - N_70 -10.58 (13.87) Pro_79 CB_79 - CG_79 - CD_79 - N_79 Dihedral angle CHI4 80.96 (11.10) Arg_5 CG_5 - CD_5 - NE_5 - CZ_5 -147.09 (20.14) Arg_14 CG_14 - CD_14 - NE_14 - CZ_14 -70.44 (34.75) Arg_21 CG_21 - CD_21 - NE_21 - CZ_21 -79.92 (15.52) Arg_45 CG_45 - CD_45 - NE_45 - CZ_45 -63.04 ( 5.25) Arg_61 CG_61 - CD_61 - NE_61 - CZ_61 -147.74 (16.51) Arg_68 CG_68 - CD_68 - NE_68 - CZ_68 -165.33 (15.24) Arg_73 CG_73 - CD_73 - NE_73 - CZ_73 97.55 (36.10) Arg_112 CG_112 - CD_112 - NE_112 - CZ_112 178.39 ( 2.73) Arg_114 CG_114 - CD_114 - NE_114 - CZ_114 129.27 (18.72) Arg_125 CG_125 - CD_125 - NE_125 - CZ_125 -54.15 (27.07) Arg_128 CG_128 - CD_128 - NE_128 - CZ_128 -167.84 (14.07) Lys_1 CG_1 - CD_1 - CE_1 - NZ_1 106.87 ( 9.25) Lys_13 CG_13 - CD_13 - CE_13 - NZ_13 178.17 ( 7.48) Lys_33 CG_33 - CD_33 - CE_33 - NZ_33 170.31 (11.28) Lys_96 CG_96 - CD_96 - CE_96 - NZ_96 178.02 ( 6.05) Lys_97 CG_97 - CD_97 - CE_97 - NZ_97 170.97 (11.15) Lys_116 CG_116 - CD_116 - CE_116 - NZ_116 FMAP and GRID set by program FMAP 2 1 43 GRID -2.500 -2 -2 2.500 2 2 R1 = 0.4685 for 2997 unique reflections after merging for Fourier Residue reliability criteria (main-chain) Residue Mean(DD) Min(DD) Max(Peak) Mean(U) Max(U) Mean(Anis) Min(Anis) Max(SIMU) Max(BUMP) Sum(occ) N(ats) Lys_1 0.15 -0.04 0.33 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Val_2 0.01 -0.06 0.01 0.228 0.253 1.000 1.000 0.051 1.327 4.000 4. Phe_3 -0.02 -0.34 0.40 0.228 0.253 1.000 1.000 0.051 1.570 4.000 4. Gly_4 0.07 -0.28 0.50 0.228 0.253 1.000 1.000 0.051 0.244 4.000 4. Arg_5 -0.01 -0.18 0.49 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_6 0.00 -0.11 0.46 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Glu_7 0.10 -0.03 0.56 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_8 0.13 0.08 0.29 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_9 0.10 -0.18 0.34 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_10 0.17 -0.03 0.32 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_11 0.09 -0.08 0.38 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Met_12 0.31 0.13 0.50 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Lys_13 0.19 0.11 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_14 0.05 -0.19 0.28 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. His_15 0.04 -0.06 0.29 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_16 -0.06 -0.15 0.00 0.228 0.253 1.000 1.000 0.051 0.463 4.000 4. Leu_17 0.16 0.07 0.41 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_18 0.13 0.00 0.39 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_19 0.16 0.11 0.30 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Tyr_20 0.07 -0.05 0.34 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_21 0.05 -0.09 0.40 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_22 0.09 -0.27 0.46 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Tyr_23 0.07 0.02 0.45 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_24 0.12 -0.03 0.38 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_25 0.15 -0.13 0.63 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_26 0.12 -0.06 0.51 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_27 0.04 -0.15 0.46 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Trp_28 0.15 0.01 0.50 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Val_29 0.07 -0.10 0.32 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_30 0.12 -0.16 0.62 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_31 0.22 0.01 0.48 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_32 0.19 0.03 0.40 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Lys_33 0.11 -0.04 0.26 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Phe_34 -0.03 -0.21 0.31 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Glu_35 0.05 -0.16 0.54 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_36 -0.02 -0.19 0.35 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_37 0.10 -0.11 0.25 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Phe_38 0.21 0.02 0.36 0.228 0.253 1.000 1.000 0.051 0.051 4.000 4. Asn_39 0.11 -0.07 0.41 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Thr_40 0.18 -0.02 0.33 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gln_41 0.16 -0.14 0.32 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_42 0.09 0.02 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Thr_43 -0.04 -0.12 0.16 0.228 0.253 1.000 1.000 0.051 0.016 4.000 4. Asn_44 0.05 -0.14 0.36 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_45 -0.10 -0.17 0.35 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_46 -0.12 -0.24 0.50 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Thr_47 -0.27 -0.46 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_48 -0.05 -0.21 0.45 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_49 0.07 -0.03 0.57 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_50 0.24 -0.01 0.50 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Thr_51 0.34 -0.08 0.92 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_52 0.35 0.08 0.60 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Tyr_53 0.28 0.22 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_54 0.14 -0.03 0.38 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ile_55 0.27 0.04 0.59 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_56 -0.07 -0.17 0.00 0.228 0.253 1.000 1.000 0.051 0.076 4.000 4. Gln_57 0.26 0.13 0.42 0.228 0.253 1.000 1.000 0.051 0.076 4.000 4. Ile_58 0.15 -0.22 0.52 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_59 0.10 -0.07 0.33 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_60 0.21 0.00 0.57 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_61 0.17 0.04 0.38 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Trp_62 0.12 -0.06 0.33 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Trp_63 0.21 0.09 0.38 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_64 0.19 -0.06 0.53 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_65 0.19 0.02 0.48 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_66 0.02 -0.05 0.13 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_67 -0.23 -0.39 0.34 0.228 0.253 1.000 1.000 0.051 0.577 4.000 4. Arg_68 -0.17 -0.29 0.00 0.228 0.253 1.000 1.000 0.051 2.001 4.000 4. Thr_69 -0.02 -0.21 0.00 0.228 0.253 1.000 1.000 0.051 1.183 4.000 4. Pro_70 -0.31 -0.44 0.00 0.228 0.253 1.000 1.000 0.051 0.867 4.000 4. Gly_71 -0.24 -0.47 0.70 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_72 -0.22 -0.32 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_73 0.10 -0.03 0.41 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_74 -0.03 -0.07 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_75 0.02 -0.19 0.35 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_76 0.05 -0.21 0.27 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_77 0.08 -0.01 0.27 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ile_78 0.10 -0.13 0.39 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Pro_79 0.23 0.01 0.51 0.228 0.253 1.000 1.000 0.051 0.042 4.000 4. Cys_80 0.08 -0.05 0.28 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_81 0.06 -0.09 0.13 0.228 0.253 1.000 1.000 0.051 0.042 4.000 4. Ala_82 0.04 -0.21 0.54 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_83 0.08 -0.04 0.36 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_84 -0.10 -0.17 0.62 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_85 0.05 -0.09 0.39 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_86 -0.02 -0.06 0.56 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_87 -0.12 -0.23 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ile_88 0.12 -0.09 0.35 0.228 0.253 1.000 1.000 0.051 0.168 4.000 4. Thr_89 0.13 -0.08 0.47 0.228 0.253 1.000 1.000 0.051 0.168 4.000 4. Ala_90 0.01 -0.03 0.21 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_91 0.07 -0.10 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Val_92 0.20 0.01 0.55 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_93 0.03 -0.23 0.29 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_94 0.25 0.02 0.54 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_95 0.30 0.15 0.45 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Lys_96 -0.02 -0.17 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Lys_97 0.08 -0.20 0.41 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ile_98 0.09 -0.03 0.32 0.228 0.253 1.000 1.000 0.051 0.044 4.000 4. Val_99 -0.10 -0.34 0.28 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ser_100 -0.04 -0.28 0.36 0.228 0.253 1.000 1.000 0.051 0.044 4.000 4. Asp_101 -0.27 -0.55 0.55 0.228 0.253 1.000 1.000 0.051 0.909 4.000 4. Gly_102 -0.09 -0.26 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_103 -0.28 -0.54 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_104 0.21 -0.01 0.57 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Met_105 0.08 -0.05 0.30 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asn_106 -0.05 -0.28 0.34 0.228 0.253 1.000 1.000 0.051 0.050 4.000 4. Ala_107 0.12 0.06 0.21 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Trp_108 0.17 -0.09 0.33 0.228 0.253 1.000 1.000 0.051 0.050 4.000 4. Val_109 -0.03 -0.30 0.33 0.228 0.253 1.000 1.000 0.051 1.199 4.000 4. Ala_110 0.08 0.00 0.34 0.228 0.253 1.000 1.000 0.051 0.110 4.000 4. Trp_111 0.03 -0.06 0.18 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_112 0.05 -0.04 0.23 0.228 0.253 1.000 1.000 0.051 0.238 4.000 4. Asn_113 -0.10 -0.17 0.28 0.228 0.253 1.000 1.000 0.051 0.771 4.000 4. Arg_114 0.12 -0.11 0.41 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Cys_115 0.01 -0.15 0.34 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Lys_116 0.10 0.00 0.00 0.228 0.253 1.000 1.000 0.051 0.731 4.000 4. Gly_117 0.08 -0.08 0.24 0.228 0.253 1.000 1.000 0.051 0.804 4.000 4. Thr_118 0.00 -0.22 0.25 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Asp_119 0.03 -0.08 0.00 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Val_120 0.00 -0.05 0.21 0.228 0.253 1.000 1.000 0.051 0.040 4.000 4. Gln_121 0.26 0.13 0.57 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ala_122 -0.05 -0.14 0.24 0.228 0.253 1.000 1.000 0.051 0.040 4.000 4. Trp_123 0.09 -0.22 0.60 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Ile_124 0.06 -0.07 0.33 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_125 -0.01 -0.15 0.22 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Gly_126 -0.06 -0.16 0.05 0.228 0.253 1.000 1.000 0.051 0.577 4.000 4. Cys_127 0.01 -0.13 0.40 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Arg_128 -0.14 -0.19 0.28 0.228 0.253 1.000 1.000 0.051 0.000 4.000 4. Leu_129 -0.45 -0.61 0.21 0.246 0.317 1.000 1.000 0.063 0.000 5.000 5. Residue reliability criteria (side-chain) Residue Mean(DD) Min(DD) Max(Peak) Mean(U) Max(U) Mean(Anis) Min(Anis) Max(SIMU) Max(BUMP) Sum(occ) N(ats) Lys_1 0.07 -0.03 0.37 0.436 0.570 1.000 1.000 0.127 0.147 5.000 5. Val_2 0.12 0.10 0.39 0.296 0.317 1.000 1.000 0.063 0.278 3.000 3. Phe_3 0.09 -0.07 0.60 0.308 0.317 1.000 1.000 0.063 1.126 7.000 7. Arg_5 0.11 -0.25 0.78 0.474 0.570 1.000 1.000 0.127 0.909 7.000 7. Cys_6 0.10 -0.04 0.39 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Glu_7 0.00 -0.18 0.74 0.385 0.443 1.000 1.000 0.101 1.271 5.000 5. Leu_8 0.03 -0.09 0.36 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Ala_9 0.18 0.18 0.00 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Ala_10 0.20 0.20 0.00 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Ala_11 0.30 0.30 0.39 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Met_12 0.03 -0.18 0.48 0.361 0.507 1.000 1.000 0.089 0.000 4.000 4. Lys_13 0.00 -0.32 0.38 0.436 0.570 1.000 1.000 0.127 0.000 5.000 5. Arg_14 -0.12 -0.32 0.44 0.474 0.570 1.000 1.000 0.127 0.000 7.000 7. His_15 0.01 -0.19 0.36 0.306 0.317 1.000 1.000 0.063 0.000 6.000 6. Leu_17 0.22 0.01 0.49 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Asp_18 0.06 -0.18 0.42 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Asn_19 0.16 0.00 0.44 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Tyr_20 -0.08 -0.39 0.34 0.325 0.380 1.000 1.000 0.063 0.000 8.000 8. Arg_21 -0.06 -0.28 0.32 0.474 0.570 1.000 1.000 0.127 0.000 7.000 7. Tyr_23 0.10 -0.16 0.45 0.325 0.380 1.000 1.000 0.063 0.822 8.000 8. Ser_24 0.18 0.15 0.00 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Leu_25 0.20 -0.19 0.61 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Asn_27 0.06 -0.06 0.29 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Trp_28 0.04 -0.18 0.38 0.310 0.317 1.000 1.000 0.063 0.000 10.000 10. Val_29 0.23 0.14 0.45 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Cys_30 0.34 0.15 0.53 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Ala_31 0.03 0.03 0.42 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Ala_32 0.48 0.48 0.59 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Lys_33 0.15 0.00 0.46 0.436 0.570 1.000 1.000 0.127 0.000 5.000 5. Phe_34 0.10 0.00 0.27 0.308 0.317 1.000 1.000 0.063 0.000 7.000 7. Glu_35 0.20 0.04 0.42 0.385 0.443 1.000 1.000 0.101 0.000 5.000 5. Ser_36 0.35 0.33 0.56 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Asn_37 -0.08 -0.16 0.19 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Phe_38 0.11 -0.01 0.30 0.308 0.317 1.000 1.000 0.063 0.000 7.000 7. Asn_39 0.09 0.04 0.55 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Thr_40 0.04 -0.03 0.00 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Gln_41 -0.10 -0.34 0.33 0.385 0.443 1.000 1.000 0.101 0.000 5.000 5. Ala_42 0.36 0.36 0.37 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Thr_43 -0.04 -0.22 0.27 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Asn_44 -0.02 -0.26 0.27 0.370 0.443 1.000 1.000 0.101 0.016 4.000 4. Arg_45 -0.15 -0.48 0.11 0.474 0.570 1.000 1.000 0.127 0.632 7.000 7. Asn_46 -0.02 -0.14 0.29 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Thr_47 -0.19 -0.38 0.35 0.296 0.317 1.000 1.000 0.063 0.277 3.000 3. Asp_48 -0.02 -0.26 0.38 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Ser_50 0.30 0.20 0.58 0.317 0.380 1.000 1.000 0.127 0.210 2.000 2. Thr_51 0.27 0.14 0.52 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Asp_52 0.22 0.12 0.36 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Tyr_53 0.18 -0.02 0.63 0.325 0.380 1.000 1.000 0.063 0.000 8.000 8. Ile_55 0.18 0.04 0.56 0.301 0.317 1.000 1.000 0.063 0.051 4.000 4. Leu_56 0.03 -0.34 0.51 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Gln_57 0.31 0.15 0.58 0.385 0.443 1.000 1.000 0.101 0.000 5.000 5. Ile_58 0.02 -0.21 0.21 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Asn_59 0.19 -0.06 0.47 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Ser_60 0.38 0.37 0.44 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Arg_61 -0.06 -0.22 0.33 0.474 0.570 1.000 1.000 0.127 0.210 7.000 7. Trp_62 -0.23 -0.40 0.53 0.310 0.317 1.000 1.000 0.063 0.000 10.000 10. Trp_63 0.09 -0.20 0.56 0.310 0.317 1.000 1.000 0.063 0.000 10.000 10. Cys_64 0.31 0.07 0.00 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Asn_65 -0.03 -0.08 0.26 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Asp_66 0.07 -0.10 0.35 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Arg_68 -0.04 -0.16 0.39 0.474 0.570 1.000 1.000 0.127 0.822 7.000 7. Thr_69 0.26 0.15 0.59 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Pro_70 -0.21 -0.46 0.61 0.296 0.380 1.000 1.000 0.127 1.696 3.000 3. Ser_72 0.00 -0.03 0.42 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Arg_73 -0.17 -0.35 0.51 0.474 0.570 1.000 1.000 0.127 1.570 7.000 7. Asn_74 0.25 -0.01 0.40 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Leu_75 0.07 -0.10 0.43 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Cys_76 -0.11 -0.15 0.00 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Asn_77 -0.01 -0.26 0.44 0.370 0.443 1.000 1.000 0.101 0.589 4.000 4. Ile_78 0.14 -0.07 0.69 0.301 0.317 1.000 1.000 0.063 0.804 4.000 4. Pro_79 -0.01 -0.06 0.35 0.296 0.380 1.000 1.000 0.127 0.771 3.000 3. Cys_80 0.18 -0.12 0.61 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Ser_81 0.10 0.04 0.43 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Ala_82 0.08 0.08 0.32 0.253 0.253 1.000 1.000 0.051 0.174 1.000 1. Leu_83 -0.01 -0.11 0.47 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Leu_84 0.23 -0.08 0.74 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Ser_85 0.05 -0.10 0.00 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Ser_86 -0.12 -0.12 0.00 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Asp_87 -0.14 -0.49 0.25 0.370 0.443 1.000 1.000 0.101 0.828 4.000 4. Ile_88 0.00 -0.22 0.36 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Thr_89 0.01 -0.22 0.33 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Ala_90 0.30 0.30 0.47 0.253 0.253 1.000 1.000 0.051 0.473 1.000 1. Ser_91 0.01 0.00 0.42 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Val_92 0.24 0.09 0.42 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Asn_93 0.04 -0.11 0.24 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Cys_94 0.23 0.13 0.61 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Ala_95 0.25 0.25 0.32 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Lys_96 0.10 -0.03 0.35 0.436 0.570 1.000 1.000 0.127 0.000 5.000 5. Lys_97 -0.10 -0.39 0.38 0.436 0.570 1.000 1.000 0.127 0.000 5.000 5. Ile_98 0.17 -0.01 0.45 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Val_99 0.13 -0.18 0.41 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Ser_100 -0.11 -0.16 0.00 0.317 0.380 1.000 1.000 0.127 0.000 2.000 2. Asp_101 -0.29 -0.56 0.00 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Asn_103 -0.27 -0.48 0.23 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Met_105 0.10 -0.14 0.84 0.361 0.507 1.000 1.000 0.089 0.000 4.000 4. Asn_106 -0.10 -0.23 0.27 0.370 0.443 1.000 1.000 0.101 0.632 4.000 4. Ala_107 0.06 0.06 0.35 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Trp_108 0.08 -0.15 0.58 0.310 0.317 1.000 1.000 0.063 0.000 10.000 10. Val_109 -0.24 -0.38 0.00 0.296 0.317 1.000 1.000 0.063 1.701 3.000 3. Ala_110 0.31 0.31 0.00 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Trp_111 0.18 -0.08 0.52 0.310 0.317 1.000 1.000 0.063 0.091 10.000 10. Arg_112 0.02 -0.13 0.36 0.474 0.570 1.000 1.000 0.127 0.711 7.000 7. Asn_113 -0.01 -0.04 0.41 0.370 0.443 1.000 1.000 0.101 0.000 4.000 4. Arg_114 -0.08 -0.38 0.40 0.474 0.570 1.000 1.000 0.127 0.463 7.000 7. Cys_115 0.24 0.04 0.47 0.253 0.253 1.000 1.000 0.051 0.091 2.000 2. Lys_116 0.15 -0.13 0.64 0.436 0.570 1.000 1.000 0.127 0.589 5.000 5. Thr_118 0.13 -0.16 0.35 0.296 0.317 1.000 1.000 0.063 0.174 3.000 3. Asp_119 -0.07 -0.33 0.17 0.370 0.443 1.000 1.000 0.101 0.828 4.000 4. Val_120 0.17 0.07 0.45 0.296 0.317 1.000 1.000 0.063 0.000 3.000 3. Gln_121 -0.22 -0.40 0.34 0.385 0.443 1.000 1.000 0.101 0.000 5.000 5. Ala_122 0.07 0.07 0.00 0.253 0.253 1.000 1.000 0.051 0.000 1.000 1. Trp_123 0.08 -0.21 0.46 0.310 0.317 1.000 1.000 0.063 0.000 10.000 10. Ile_124 -0.05 -0.22 0.37 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Arg_125 -0.32 -0.60 0.50 0.474 0.570 1.000 1.000 0.127 2.001 7.000 7. Cys_127 0.36 0.18 0.77 0.253 0.253 1.000 1.000 0.051 0.000 2.000 2. Arg_128 -0.28 -0.59 0.00 0.474 0.570 1.000 1.000 0.127 1.701 7.000 7. Leu_129 0.17 0.12 0.61 0.301 0.317 1.000 1.000 0.063 0.000 4.000 4. Electron density synthesis with coefficients Fo-Fc Highest peak 0.92 at 0.5917 0.0544 0.3821 [ 0.37 A from C_51 ] Deepest hole -0.85 at 0.7521 0.9173 0.3446 [ 1.60 A from OD1_46 ] Mean = 0.00, Rms deviation from mean = 0.19 e/A^3, Highest memory used = 70446 / 37492 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.4083 1.0544 0.3821 1.00000 0.05 0.92 0.37 C_51 1.15 O_51 1.50 N_52 1.54 CA_51 Q2 1 -0.3033 0.8115 -0.0151 1.00000 0.05 0.91 2.62 CH2_62 3.09 CG_14 3.29 CZ2_62 3.51 NZ_33 Q3 1 -0.9585 1.3091 0.3576 1.00000 0.05 0.88 3.33 ND2_74 3.53 N_79 3.59 C_78 3.63 CB_65 Q4 1 -1.1006 1.2007 0.7846 1.00000 0.05 0.87 2.79 CB_87 2.81 N_119 3.05 O_87 3.10 OG_85 Q5 1 -0.5279 0.5292 0.5722 1.00000 0.05 0.84 0.62 SD_105 1.51 CE_105 2.13 CG_105 3.12 CB_105 Q6 1 -1.1167 1.2166 0.7972 1.00000 0.05 0.81 2.71 CB_87 2.79 N_119 3.03 OG_85 3.14 CG_87 Q7 1 -0.9547 1.0355 0.2314 1.00000 0.05 0.79 2.81 O_75 2.92 CA_47 3.11 CG2_47 3.21 CB_47 Q8 1 0.0665 1.0233 0.2133 1.00000 0.05 0.78 2.86 CG2_47 2.88 CA_47 2.90 CB_47 2.96 O_75 Q9 1 -0.5524 0.5217 1.0604 1.00000 0.05 0.78 0.43 NH1_5 1.74 CZ_5 2.34 O_125 2.56 NH2_5 Q10 1 -0.7254 0.5778 1.0778 1.00000 0.05 0.77 0.80 SG_127 1.47 CB_127 2.74 SG_6 2.77 CA_127 Q11 1 -0.5850 1.1802 0.2380 1.00000 0.05 0.77 2.51 OG_72 2.62 O_60 2.67 CB_72 3.03 CB_69 Q12 1 -0.7689 0.8269 1.1461 1.00000 0.05 0.76 3.16 CB_7 3.16 N_7 3.26 CG_75 3.35 CA_4 Q13 1 -1.0263 0.6124 0.8235 1.00000 0.05 0.75 2.36 O_13 3.09 CA_16 3.24 C_16 3.29 C_13 Q14 1 -0.6426 1.1668 0.6454 1.00000 0.05 0.74 0.48 CD2_84 1.74 CG_84 2.39 CD1_84 2.77 CB_84 Q15 1 -0.9576 0.9672 1.0745 1.00000 0.05 0.74 1.90 OE2_7 1.97 CG_7 2.22 CD_7 2.88 O_47 Q16 1 -0.4258 0.7797 0.3848 1.00000 0.05 0.72 3.42 O_107 3.87 O_57 4.08 NE1_108 4.15 CD1_108 Q17 1 -1.1462 0.8857 1.0378 1.00000 0.05 0.72 3.01 CD_14 3.72 OD2_48 3.73 CB_14 3.90 O_10 Q18 1 -0.9021 0.6755 1.1210 1.00000 0.05 0.71 2.93 CD2_129 2.96 O_128 3.02 O_6 3.44 CB_10 Q19 1 -0.4917 1.0232 0.0609 1.00000 0.05 0.70 1.78 O_71 2.86 C_71 3.05 O_61 3.10 CA_72 Q20 1 -1.1308 0.8974 1.0213 1.00000 0.05 0.70 3.00 CD_14 3.57 NH1_14 3.58 CA_11 3.77 CB_14 Q21 1 -0.4046 1.0756 0.0738 1.00000 0.05 0.70 2.39 CD_61 2.40 O_70 2.55 NE_61 2.77 O_71 Q22 1 -0.8679 1.1005 0.4598 1.00000 0.05 0.69 0.89 CG2_78 2.34 CB_78 3.16 CG1_78 3.47 CB_64 Q23 1 0.1706 0.8347 0.1771 1.00000 0.05 0.69 3.02 CG2_47 3.17 CB_7 3.35 N_7 3.59 CA_7 Q24 1 -0.4975 0.5810 0.2416 1.00000 0.05 0.69 2.79 N_103 2.85 CB_101 3.01 C_101 3.18 N_102 Q25 1 -0.7600 1.1352 1.0504 1.00000 0.05 0.64 2.57 N_2 3.24 O_2 3.27 CG_1 3.30 CA_1 Q26 1 -0.4003 0.7428 0.1043 1.00000 0.05 0.64 3.22 CZ2_62 3.31 CE2_62 3.33 CH2_62 3.53 CD2_62 Q27 1 -0.1022 0.2935 0.3954 1.00000 0.05 0.64 1.40 CD_116 2.24 CE_116 2.30 NZ_116 2.86 CG_116 Q28 1 -0.6022 0.4362 0.3951 1.00000 0.05 0.63 3.13 O_99 3.17 CE2_23 3.27 CA_104 3.51 CB_21 Q29 1 -0.7033 0.4749 0.7582 1.00000 0.05 0.63 1.08 N_25 1.37 C_24 1.64 CA_25 1.91 O_24 Q30 1 -0.5537 1.1223 0.4350 1.00000 0.05 0.63 0.72 CD2_53 1.10 CE2_53 2.12 CG_53 2.43 CZ_53 Q31 1 -0.7189 1.3048 0.4593 1.00000 0.05 0.63 2.94 CB_80 3.08 O_21 3.14 N_81 3.15 C_21 Q32 1 -1.1368 1.1540 0.4722 1.00000 0.05 0.63 3.12 O_77 3.66 CG_116 3.71 CA_117 3.72 CD1_78 Q33 1 -0.8063 1.2414 0.8172 1.00000 0.05 0.62 1.79 O_84 2.89 CG_41 2.96 C_84 3.03 OG1_40 Q34 1 -0.8478 0.9230 0.5222 1.00000 0.05 0.61 1.36 CB_94 1.45 CA_94 1.54 N_94 2.31 C_94 Q35 1 -0.9265 0.5717 1.0435 1.00000 0.05 0.61 1.11 CB_129 1.41 CG_129 1.87 CD2_129 2.12 CD1_129 Q36 1 -0.3713 0.5798 1.0659 1.00000 0.05 0.61 3.76 NE_5 3.90 ND2_103 4.11 CD_5 4.51 CZ_5 Q37 1 -0.1818 0.5606 0.3206 1.00000 0.05 0.61 2.23 O_106 2.29 NH1_128 2.58 NE_112 3.35 N_109 Q38 1 -0.3741 1.2830 0.0166 1.00000 0.05 0.61 1.62 CB_70 1.77 CG_70 2.93 CD_70 2.98 CA_70 Q39 1 -0.6695 1.1506 0.3988 1.00000 0.05 0.61 0.79 SG_80 1.32 SG_64 2.19 CB_80 2.66 CB_64 Q40 1 -0.8328 0.5592 0.9130 1.00000 0.05 0.61 1.04 CD1_25 1.55 CG_25 2.65 CD2_25 2.69 CB_25 Q41 1 -0.4692 1.0406 0.5006 1.00000 0.05 0.60 0.36 C_52 1.15 O_52 1.17 N_53 1.89 CA_52 Q42 1 -0.0769 0.8612 0.0820 1.00000 0.05 0.60 3.09 CB_48 3.35 CB_10 3.39 OD2_48 3.57 CG_48 Q43 1 -0.7171 0.8964 0.9557 1.00000 0.05 0.60 0.78 CB_3 1.84 CG_3 2.16 CA_3 2.71 CD1_3 Q44 1 -0.5534 0.5207 0.9529 1.00000 0.05 0.60 0.82 O_123 0.82 C_123 1.83 N_124 1.98 CA_123 Q45 1 -0.0675 1.1074 0.2199 1.00000 0.05 0.59 2.67 O_46 3.01 O_47 3.33 CA_47 3.35 C_47 Q46 1 -0.5277 0.7525 0.7431 1.00000 0.05 0.59 0.74 CB_32 0.87 CA_32 1.92 N_32 2.14 C_32 Q47 1 -0.4347 1.1336 0.2020 1.00000 0.05 0.59 0.75 CG2_69 1.22 CB_69 1.76 OG1_69 2.62 CA_69 Q48 1 -0.0019 0.5201 0.7329 1.00000 0.05 0.59 2.04 NH1_114 2.37 O_18 2.94 CZ_114 3.17 NE_114 Q49 1 -0.3988 0.9844 0.5782 1.00000 0.05 0.58 1.16 CD_57 1.24 OE1_57 1.25 NE2_57 2.66 CG_57 Q50 1 -0.5494 0.6250 0.4611 1.00000 0.05 0.58 1.02 CZ3_108 1.92 CE3_108 2.23 CH2_108 3.18 CD2_108 Q51 1 -0.3537 1.0338 0.2575 1.00000 0.05 0.58 0.70 CB_50 1.76 CA_50 1.78 OG_50 2.38 C_50 Q52 1 -0.4405 0.9689 0.9027 1.00000 0.05 0.58 2.59 O_37 3.30 ND2_37 3.38 CG1_2 3.56 CB_37 Q53 1 -0.4694 0.2810 0.5033 1.00000 0.05 0.58 3.17 CE1_23 3.53 CD1_23 3.55 CZ_23 3.64 NH1_68 Q54 1 -0.6506 0.7226 0.9169 1.00000 0.05 0.58 2.68 CB_8 2.77 CD2_8 2.85 O_5 3.04 CG_8 Q55 1 -0.9464 1.3051 0.7203 1.00000 0.05 0.58 2.88 O_81 3.21 CB_85 3.28 N_85 3.42 CA_85 Q56 1 -0.5827 0.4220 0.3810 1.00000 0.05 0.58 3.08 CA_104 3.34 O_66 3.34 CE2_23 3.37 O_99 Q57 1 -1.2068 1.0736 0.8974 1.00000 0.05 0.58 2.97 OD1_87 3.03 OD2_87 3.07 OG1_89 3.27 CG_87 Q58 1 -0.4738 0.5491 0.3630 1.00000 0.05 0.57 0.51 O_104 1.71 C_104 2.71 N_105 2.82 CA_104 Q59 1 -0.2489 0.3503 0.8689 1.00000 0.05 0.57 2.83 CB_122 2.99 O_119 3.61 NE1_123 3.90 CD1_123 Q60 1 -0.3255 1.1574 0.2270 1.00000 0.05 0.57 0.64 O_49 1.46 C_49 2.18 N_50 2.55 CA_50 Q61 1 -0.3910 0.6988 0.9891 1.00000 0.05 0.57 3.25 NZ_33 3.49 CE2_38 3.86 CE_33 4.06 CD_33 Q62 1 -0.2063 0.7260 0.7758 1.00000 0.05 0.57 2.95 O_33 3.43 CD2_34 3.61 CA_16 3.73 CA_34 Q63 1 -0.5393 0.3872 0.9595 1.00000 0.05 0.57 1.12 O_121 2.17 C_121 2.23 N_124 2.55 CG1_124 Q64 1 -0.5266 1.0377 0.3346 1.00000 0.05 0.57 0.57 N_60 1.24 C_59 1.46 CA_60 2.03 O_59 Q65 1 -0.3097 0.8148 0.4589 1.00000 0.05 0.57 2.92 OE1_35 3.16 CB_57 3.32 O_57 3.38 OD2_52 Q66 1 -0.3744 1.2190 -0.0335 1.00000 0.05 0.57 2.06 CB_70 2.82 OD2_119 3.05 CA_70 3.19 C_70 Q67 1 -0.6580 0.9750 0.5952 1.00000 0.05 0.56 2.28 O_53 3.19 OG_91 3.25 N_56 3.26 CA_54 Q68 1 -0.9631 0.9866 0.4736 1.00000 0.05 0.56 3.15 CB_76 3.18 N_94 3.22 CA_94 3.22 NZ_97 Q69 1 -0.3508 1.1385 0.6686 1.00000 0.05 0.56 3.04 O_43 3.49 N_43 3.73 OG1_43 4.02 C_43 Q70 1 -1.1738 0.6806 0.9826 1.00000 0.05 0.56 3.79 CA_14 3.98 CD_13 4.05 N_14 4.09 O_13 Q71 1 -0.0654 1.0368 0.0210 1.00000 0.05 0.56 3.51 O_48 3.68 CA_48 3.86 NZ_1 3.92 C_48 Q72 1 -0.5452 0.8460 0.3054 1.00000 0.05 0.56 0.72 NE1_63 1.04 CD1_63 1.86 CE2_63 2.07 CG_63 Q73 1 -0.4191 1.2062 0.3047 1.00000 0.05 0.56 2.60 OD2_66 2.71 OG1_51 3.03 NE_68 3.05 O_49 Q74 1 -0.3828 0.8813 0.5617 1.00000 0.05 0.56 0.58 CG_57 1.38 CB_57 1.93 CD_57 2.59 OE1_57 Q75 1 -0.9163 0.8580 1.0294 1.00000 0.05 0.56 0.82 O_7 1.69 C_7 2.66 CA_7 2.75 N_8 Q76 1 -1.0167 1.1612 0.7151 1.00000 0.05 0.56 2.86 O_82 3.04 O_87 3.19 CB_90 3.39 N_90 Q77 1 -0.8848 1.1010 0.8967 1.00000 0.05 0.56 1.97 O_86 2.25 CA_86 2.30 C_86 2.71 CG2_40 Q78 1 -0.5760 1.2381 0.1789 1.00000 0.05 0.56 2.05 O_69 2.65 C_69 2.77 N_69 2.94 CA_69 Q79 1 -0.4784 0.9007 0.7229 1.00000 0.05 0.56 0.54 CB_36 0.95 OG_36 1.90 CA_36 2.60 N_36 Q80 1 -0.7843 0.4317 0.3700 1.00000 0.05 0.55 2.02 CD_21 2.18 NE_21 3.10 CZ_21 3.19 C_66 Q81 1 -0.6295 1.1453 0.9042 1.00000 0.05 0.55 1.94 OD1_39 2.75 CG_39 2.98 CG2_2 3.29 C_1 Q82 1 -0.6434 0.5986 0.1870 1.00000 0.05 0.55 1.87 CA_101 1.90 C_101 1.97 O_101 2.68 NH2_5 Q83 1 -0.5195 0.6192 0.9646 1.00000 0.05 0.55 1.41 CG_5 1.99 CD_5 2.48 CB_5 3.05 O_123 Q84 1 -1.0312 1.0085 0.9188 1.00000 0.05 0.55 3.21 CG1_88 3.38 N_88 4.01 O_86 4.01 CZ_3 Q85 1 -0.2550 0.3613 0.7816 1.00000 0.05 0.55 2.70 OG1_118 2.82 NE1_123 3.18 O_119 3.19 CD1_123 Q86 1 -0.8749 0.8145 0.5870 1.00000 0.05 0.55 0.39 O_92 1.55 C_92 2.50 CA_92 2.63 N_93 Q87 1 -0.9498 1.1766 0.7011 1.00000 0.05 0.54 1.29 O_82 2.51 C_82 2.75 CB_85 3.29 N_85 Q88 1 -0.3156 0.8166 0.2593 1.00000 0.05 0.54 3.43 CG_59 3.55 CB_59 3.62 OD1_59 3.99 ND2_59 Q89 1 -0.2222 1.1232 0.5174 1.00000 0.05 0.54 3.20 CA_44 3.32 N_45 3.52 O_43 3.73 C_44 Q90 1 -0.2921 0.2363 0.5457 1.00000 0.05 0.54 3.50 N_117 4.03 CG_116 4.07 CZ2_111 4.16 OG1_43 Q91 1 -0.8274 0.5448 1.2785 1.00000 0.05 0.54 2.27 O_126 3.02 NH2_21 3.38 O_100 3.40 C_126 Q92 1 -0.1706 0.9677 0.4610 1.00000 0.05 0.54 2.04 CB_44 2.91 CG_44 3.01 CA_44 3.17 C_44 Q93 1 -0.2709 0.8384 0.6180 1.00000 0.05 0.54 1.13 O_35 2.06 C_35 2.79 CA_35 3.13 O_34 Q94 1 0.0523 0.5269 0.3265 1.00000 0.05 0.54 2.76 ND2_113 2.95 NH2_21 3.10 NE_128 3.17 CZ_128 Q95 1 -0.7872 0.8355 0.4549 1.00000 0.05 0.54 0.41 O_94 0.86 C_94 1.86 N_95 2.17 CA_94 Q96 1 -0.3047 0.4776 0.7130 1.00000 0.05 0.53 0.56 SG_30 1.71 CB_30 1.89 SG_115 2.69 CB_115 Q97 1 -0.7997 0.6642 0.5576 1.00000 0.05 0.53 2.96 CA_96 2.99 CD2_17 3.01 CG_96 3.10 CD2_20 Q98 1 -0.4534 0.8841 0.2541 1.00000 0.05 0.53 1.86 CD1_62 2.80 CG_62 2.86 OD1_59 2.95 NE1_62 Q99 1 -0.7095 1.0567 0.3353 1.00000 0.05 0.53 0.44 N_64 0.95 C_63 1.72 CA_64 1.91 O_63 Q100 1 -0.4731 0.3050 0.8437 1.00000 0.05 0.53 1.33 N_121 1.36 CA_121 1.97 CB_121 2.27 C_120 Q101 1 -0.5427 1.1881 0.5384 1.00000 0.05 0.53 1.91 CD1_53 1.93 CG2_43 2.13 CE1_53 2.85 CB_43 Q102 1 -0.4246 0.8158 0.9457 1.00000 0.05 0.52 2.60 CD2_38 3.13 NZ_33 3.22 OD1_37 3.25 O_37 Q103 1 -0.5492 0.8830 0.0769 1.00000 0.05 0.52 2.16 CE3_62 2.45 CZ3_62 3.41 O_3 3.48 CD2_62 Q104 1 -0.3459 0.3493 0.2169 1.00000 0.05 0.52 2.88 O_102 3.13 CA_103 3.57 O_68 3.66 C_103 Q105 1 -0.3976 1.1760 0.3922 1.00000 0.05 0.52 0.81 OG1_51 1.20 CB_51 1.75 CG2_51 2.56 CA_51 Q106 1 -0.2984 0.4349 0.4837 1.00000 0.05 0.52 0.37 CE3_111 1.06 CD2_111 1.54 CZ3_111 2.12 CE2_111 Q107 1 -0.5266 0.9872 0.4322 1.00000 0.05 0.52 0.40 O_58 1.00 C_58 1.95 N_59 2.31 CA_58 Q108 1 -0.2552 0.8926 0.1906 1.00000 0.05 0.52 2.57 OD2_48 3.37 OG_50 3.39 OD1_59 3.59 CG_48 Q109 1 -0.4775 0.4852 0.7804 1.00000 0.05 0.51 0.34 O_26 1.58 C_26 2.58 N_27 2.59 CA_26 Q110 1 -0.0293 0.9171 0.2781 1.00000 0.05 0.51 2.40 N_47 2.79 CA_46 3.04 C_46 3.07 CG2_47 Q111 1 -0.8308 1.2154 0.4727 1.00000 0.05 0.51 0.98 C_79 1.29 O_79 1.36 N_80 1.89 CA_80 Q112 1 -0.7526 0.7290 0.2258 1.00000 0.05 0.51 2.59 OD2_101 3.59 CG_101 3.70 CB_6 3.72 O_97 Q113 1 -0.2958 1.2847 0.2071 1.00000 0.05 0.51 3.49 O_68 3.75 NH2_125 3.92 NH2_45 3.98 O_49 Q114 1 -0.2558 0.9025 0.1462 1.00000 0.05 0.51 2.20 OD2_48 3.24 CG_61 3.25 NH1_61 3.43 CG_48 Q115 1 -0.5973 1.4585 0.2963 1.00000 0.05 0.51 2.91 O_67 2.98 O_99 3.22 C_67 3.23 N_102 Q116 1 -0.3462 0.1560 1.1108 1.00000 0.05 0.51 2.43 NH1_125 2.86 N_70 2.90 CD_70 2.92 CG2_69 Q117 1 -0.6398 0.9792 0.1273 1.00000 0.05 0.51 1.15 CB_73 2.27 CA_73 2.41 CG_73 2.88 N_73 Q118 1 -0.5960 0.3441 0.8457 1.00000 0.05 0.51 2.93 CG_121 3.34 OG_24 3.51 N_26 3.58 CD1_124 Q119 1 -0.4876 1.2664 -0.0054 1.00000 0.05 0.51 2.62 N_71 2.66 CA_70 2.80 CB_70 2.95 C_70 Q120 1 -0.5612 0.7557 0.6552 1.00000 0.05 0.51 0.75 CD2_56 2.08 CG_56 3.04 CB_56 3.13 CD1_56 Q121 1 -0.3437 0.4798 0.9581 1.00000 0.05 0.51 3.24 CE3_123 3.33 CD2_123 3.52 CZ3_123 3.53 O_122 Q122 1 -0.2729 0.6542 0.2700 1.00000 0.05 0.51 2.86 O_107 3.35 CA_107 3.42 C_107 4.14 O_106 Q123 1 -1.1026 0.8540 0.5561 1.00000 0.05 0.50 3.63 ND2_93 3.69 CG_93 3.87 CD_96 3.97 CB_93 Q124 1 -0.9496 0.7215 0.8167 1.00000 0.05 0.50 0.38 O_12 1.18 C_12 2.15 CA_12 2.36 N_13 Q125 1 -0.0878 0.0589 0.5820 1.00000 0.05 0.50 3.19 O_117 3.31 OD1_93 3.32 CB_93 3.47 CA_90 Q126 1 -0.6649 0.7026 0.8860 1.00000 0.05 0.50 2.45 CG2_29 2.74 CD2_8 2.92 CB_29 2.96 CG1_29 Q127 1 -0.2995 1.0835 0.3152 1.00000 0.05 0.50 0.45 O_50 1.17 C_50 2.01 N_51 2.35 CA_51 Q128 1 -0.6233 1.0983 0.2625 1.00000 0.05 0.50 1.74 O_60 1.82 O_64 2.19 OG_72 2.54 C_60 Q129 1 -0.6273 1.3516 0.8501 1.00000 0.05 0.50 3.11 OE1_41 3.30 CD1_124 3.37 CG_121 3.44 OG_24 Q130 1 -0.4012 0.3615 1.1083 1.00000 0.05 0.50 1.77 CD_125 2.32 NE_125 2.60 CG_125 3.25 O_102 Q131 1 -0.5879 0.3665 0.4049 1.00000 0.05 0.50 2.86 O_21 2.96 O_66 3.20 CE2_23 3.53 CG_68 Q132 1 -0.5721 0.6563 0.7459 1.00000 0.05 0.50 0.52 O_28 1.19 C_28 1.94 N_29 2.42 CA_29 Q133 1 -0.1348 1.1121 0.2725 1.00000 0.05 0.50 1.90 O_46 2.44 CG_45 2.90 C_46 3.34 CD_45 Q134 1 -0.6993 0.8053 1.0138 1.00000 0.05 0.50 0.48 O_4 1.55 C_4 2.38 N_5 2.67 CA_5 Q135 1 -0.6731 0.6853 0.9802 1.00000 0.05 0.49 1.04 O_5 1.93 C_5 2.73 CA_5 2.96 N_6 Q136 1 -0.8987 1.0976 0.1616 1.00000 0.05 0.49 3.03 O_73 3.32 O_74 3.91 C_74 3.97 CE_1 Q137 1 -0.7285 0.7035 0.8020 1.00000 0.05 0.48 0.40 SD_12 2.03 CE_12 2.13 CG_12 2.74 CB_12 Q138 1 -1.2504 1.0151 0.8049 1.00000 0.05 0.48 2.93 NE2_15 3.18 OG1_89 3.24 CG2_89 3.43 CD2_15 Q139 1 -0.7459 0.3962 1.1626 1.00000 0.05 0.48 3.39 O_127 3.56 N_126 3.89 N_127 3.97 CA_126 Q140 1 -0.7661 1.2059 0.3215 1.00000 0.05 0.48 0.57 N_65 1.06 CA_65 1.61 C_64 2.00 CB_65 Q141 1 -0.7260 0.3822 1.1437 1.00000 0.05 0.48 3.49 N_126 3.80 O_127 4.11 N_127 4.16 O_124 Q142 1 -0.3597 0.1938 0.7796 1.00000 0.05 0.48 2.84 OD1_119 3.29 N_120 3.43 CA_119 3.63 C_119 Q143 1 -0.4214 0.6987 0.6747 1.00000 0.05 0.48 0.73 C_31 0.77 O_31 1.56 N_32 2.17 CA_31 Q144 1 -0.8510 1.0380 0.7416 1.00000 0.05 0.48 2.83 CA_88 3.02 OG_91 3.11 CB_91 3.33 CB_88 Q145 1 -0.8368 1.1335 0.1136 1.00000 0.05 0.48 2.55 O_73 3.53 C_73 3.81 CG_1 3.98 O_2 Q146 1 -0.2756 0.7345 0.3789 1.00000 0.05 0.48 3.17 O_107 3.60 N_109 3.73 CG1_109 4.05 CA_108 Q147 1 -0.4782 1.1584 0.7902 1.00000 0.05 0.48 2.49 ND2_39 3.23 NE2_121 3.40 CG_39 3.71 C_41 Q148 1 -0.1021 0.8000 0.4127 1.00000 0.05 0.48 4.69 CG1_109 4.74 ND2_46 4.77 OD2_52 4.97 CD_97 Q149 1 -0.4976 0.7083 1.0626 1.00000 0.05 0.47 2.94 CB_5 3.48 N_5 3.69 NE_5 3.72 CD_5 Q150 1 -0.2733 0.4781 0.4219 1.00000 0.05 0.47 2.21 O_105 2.22 CE3_111 2.41 CA_106 2.63 C_105 Q151 1 -0.1512 0.4610 0.2194 1.00000 0.05 0.47 3.77 NE_112 3.93 CB_106 3.93 CD_112 3.99 O_106 Q152 1 -1.1974 0.8768 0.7656 1.00000 0.05 0.47 3.21 CD2_15 3.61 O_15 3.63 CA_15 3.85 C_15 Q153 1 -0.2405 0.6324 0.6241 1.00000 0.05 0.47 2.04 CB_34 2.29 CB_110 2.82 CA_34 2.93 C_34 Q154 1 -0.2559 0.5136 0.6426 1.00000 0.05 0.47 0.96 SG_115 2.36 CB_115 2.87 SG_30 3.04 N_115 Q155 1 -0.9440 0.3643 0.9156 1.00000 0.05 0.47 3.72 OD2_18 4.66 NZ_13 4.80 OG_86 4.86 CG_18 Q156 1 -1.0103 0.9758 0.6774 1.00000 0.05 0.47 0.51 O_89 1.40 C_89 2.35 CA_89 2.44 N_90 Q157 1 -0.3720 0.9436 0.2986 1.00000 0.05 0.47 0.61 CG_59 0.73 ND2_59 1.65 OD1_59 1.86 CB_59 Q158 1 -0.9589 1.1199 0.5921 1.00000 0.05 0.47 1.56 CB_90 2.76 CA_90 3.13 C_90 3.16 CD2_83 Q159 1 -0.7212 1.0195 0.5010 1.00000 0.05 0.47 1.34 CD1_83 2.44 CG_83 2.73 CD2_83 2.85 CB_58 Q160 1 -0.5283 0.8659 0.0627 1.00000 0.05 0.46 2.10 CZ3_62 2.16 CE3_62 3.41 O_3 3.45 CH2_62 Q161 1 -0.7961 0.6678 1.0374 1.00000 0.05 0.46 1.83 O_6 2.12 CB_9 2.39 C_6 2.53 CA_6 Q162 1 -0.3929 0.4589 0.8638 1.00000 0.05 0.46 0.75 CG_123 1.00 CD1_123 1.76 CB_123 1.97 CD2_123 Q163 1 -0.6713 0.4788 0.2863 1.00000 0.05 0.46 2.52 O_100 2.54 O_67 2.95 C_67 3.01 C_100 Q164 1 -0.1674 0.4108 0.7660 1.00000 0.05 0.46 3.35 O_114 3.49 NE1_123 3.71 CE1_34 3.76 CZ2_123 Q165 1 -0.4044 0.6303 0.8360 1.00000 0.05 0.46 1.79 CB_33 2.63 O_29 2.77 CG_33 2.97 CZ3_123 Q166 1 -0.5188 0.5655 0.6501 1.00000 0.05 0.46 1.96 O_27 2.16 C_27 2.24 CA_28 2.31 N_28 Q167 1 -1.0969 0.9231 0.7257 1.00000 0.05 0.46 2.49 CD2_15 2.79 ND2_93 3.30 CG_15 3.38 NE2_15 Q168 1 -0.8296 0.6393 0.6185 1.00000 0.05 0.46 1.66 CD2_17 2.79 CB_20 2.99 CG_17 3.08 CG_20 Q169 1 -0.6039 0.2998 0.5601 1.00000 0.05 0.46 0.92 O_22 1.44 C_22 2.18 CA_22 2.54 N_23 Q170 1 -0.0949 0.6694 0.5960 1.00000 0.05 0.46 2.64 NH2_114 3.23 CE1_20 3.39 O_34 3.53 CD_114 Q171 1 -0.5285 0.2957 0.8140 1.00000 0.05 0.46 2.59 CG_121 3.09 OG_24 3.23 CB_121 3.29 CA_121 Q172 1 -1.1977 0.8845 0.8114 1.00000 0.05 0.45 2.47 CD2_15 2.98 CA_15 3.00 CG_15 3.25 NE2_15 Q173 1 -0.3956 0.7653 0.8573 1.00000 0.05 0.45 2.16 CD_33 2.59 CA_33 2.93 CA_37 3.04 O_33 Q174 1 -0.6509 0.8066 0.4079 1.00000 0.05 0.45 0.85 CG1_98 0.89 CD1_98 1.96 CB_98 3.02 CG2_98 Q175 1 -0.5036 0.4130 0.4431 1.00000 0.05 0.45 0.98 CZ_23 1.26 OH_23 1.38 CE2_23 2.25 CE1_23 Q176 1 -0.6875 0.7778 0.3806 1.00000 0.05 0.45 1.44 CG1_98 1.59 N_98 1.63 CA_98 1.64 CB_98 Q177 1 -0.2500 0.3843 0.9821 1.00000 0.05 0.45 3.68 CB_122 4.59 O_122 4.82 CA_122 4.86 C_122 Q178 1 -0.4327 0.3392 0.7408 1.00000 0.05 0.45 0.64 CG2_120 1.51 CB_120 2.62 CG1_120 2.69 CA_120 Q179 1 -0.2067 1.0960 0.1356 1.00000 0.05 0.45 0.92 O_48 1.55 C_48 1.96 N_49 2.09 CA_49 Q180 1 -0.7510 0.4955 0.6869 1.00000 0.05 0.45 1.56 O_23 2.00 O_17 2.51 N_19 2.63 NE1_28 Q181 1 -0.3368 0.3707 0.7140 1.00000 0.05 0.45 0.48 CG1_120 1.82 CB_120 2.74 CA_120 2.90 CG2_120 Q182 1 -0.3800 1.0725 0.7562 1.00000 0.05 0.45 3.30 ND2_39 3.75 CB_42 3.80 CA_42 4.20 CG_39 Q183 1 -0.5584 0.6164 0.9049 1.00000 0.05 0.45 0.63 CG1_29 2.05 CB_29 2.83 CG2_29 3.21 CA_29 Q184 1 -1.0437 1.1611 1.0201 1.00000 0.05 0.45 3.56 CB_86 3.61 CD_1 3.67 OG_86 3.69 NZ_1 Q185 1 -0.7455 0.7359 0.4885 1.00000 0.05 0.45 0.57 C_95 0.72 O_95 1.77 N_96 1.81 CA_95 Q186 1 -0.2166 0.5391 0.2448 1.00000 0.05 0.44 2.78 O_106 3.42 C_106 3.83 N_107 3.83 CA_107 Q187 1 -0.5093 0.2787 0.8099 1.00000 0.05 0.44 2.55 CG_121 3.06 CB_121 3.20 N_121 3.25 CA_121 Q188 1 -0.9781 0.4790 0.9119 1.00000 0.05 0.44 2.40 OD2_18 2.70 NZ_13 2.75 CE_13 3.49 CG_18 Q189 1 -0.8331 0.3528 0.6874 1.00000 0.05 0.44 1.18 CB_19 1.78 CG_19 2.40 CA_19 2.43 ND2_19 Q190 1 -0.9089 1.2062 1.0249 1.00000 0.05 0.44 2.45 CB_1 2.68 CG_1 3.02 CD_1 3.38 CA_1 Q191 1 -0.9801 1.0479 0.5324 1.00000 0.05 0.44 2.69 O_90 3.40 C_90 3.47 CA_90 3.54 CB_90 Q192 1 -1.2789 1.0364 0.9199 1.00000 0.05 0.44 1.46 NH2_14 2.38 CZ_14 2.81 NH1_14 3.49 NE_14 Q193 1 -0.4978 1.1026 0.3068 1.00000 0.05 0.44 0.63 CB_60 0.97 OG_60 1.55 CA_60 2.25 N_60 Q194 1 -1.0793 1.1342 0.3476 1.00000 0.05 0.44 0.97 CB_77 1.56 CG_77 1.93 ND2_77 2.53 CA_77 Q195 1 -0.2571 0.9902 0.3818 1.00000 0.05 0.44 2.20 O_44 2.22 ND2_46 2.37 CG_46 2.44 OD1_46 Q196 1 -0.6266 0.8508 0.1779 1.00000 0.05 0.43 1.66 CD2_75 3.03 CG_75 3.37 CB_62 3.46 CH2_63 Q197 1 -0.7673 0.4204 1.0625 1.00000 0.05 0.43 3.38 O_124 3.81 CD1_129 3.83 O_127 3.98 CD1_124 Q198 1 -0.8268 1.2532 0.9604 1.00000 0.05 0.43 2.47 N_1 2.90 CA_1 3.36 CB_1 3.84 NE2_41 Q199 1 -0.7282 0.9433 0.7453 1.00000 0.05 0.43 0.82 CG2_55 1.59 CB_55 2.56 CG1_55 2.95 CA_55 Q200 1 -0.9153 1.3712 0.5996 1.00000 0.05 0.43 1.08 OG_81 1.68 CB_81 2.66 CA_81 2.77 C_81 Shortest distances between peaks (including symmetry equivalents) 171 187 0.56 4 6 0.58 28 56 0.61 103 160 0.66 7 8 0.68 139 141 0.71 118 129 0.74 17 20 0.76 54 126 1.43 108 114 1.52 152 172 1.56 12 23 1.57 118 171 1.86 104 113 1.89 56 131 1.91 76 87 1.94 174 176 1.95 115 163 1.96 100 187 2.04 45 133 2.07 28 131 2.07 100 171 2.11 97 168 2.20 151 186 2.35 118 187 2.39 54 135 2.43 129 171 2.47 64 193 2.48 25 145 2.49 136 145 2.51 106 150 2.51 57 192 2.52 83 183 2.54 68 191 2.57 17 42 2.59 38 66 2.61 4 76 2.62 66 119 2.67 11 78 2.67 125 191 2.75 96 154 2.78 32 89 2.81 20 42 2.82 147 182 2.86 60 73 2.94 46 143 2.95 178 181 2.96 5 166 2.97 29 180 2.99 129 187 2.99 59 85 3.00 Time profile in seconds ----------------------- 0.51: Read and process instructions 0.00: Fit rigid groups 2.70: Interpret restraints etc. 1.73: Generate connectivity array 4.21: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.05: Generate CHIV restraints 3.50: Check if bonds in residues restrained 0.15: Generate DELU restraints 0.27: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 2.94: Analyse other restraints etc. 3.04: Read intensity data, sort/merge etc. 0.00: Set up constraints 1.99: OSF, H-atoms from difference map 8.20: Set up l.s. refinement 0.52: Generate idealized H-atoms 236.38: Structure factors and derivatives 0.16: Sum l.s. matrices 12.33: Generate and apply antibumping restraints 2.23: Apply other restraints 0.00: Solve l.s. equations 0.00: Generate HTAB table 4.70: Other dependent quantities, CIF, tables 0.15: Analysis of variance 0.47: Merge reflections for Fourier and .fcf 0.31: Fourier summations 1.70: Peaksearch 1.03: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + p1lys_0 finished at 09:55:12 Total CPU time: 289.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++