+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - UNIX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + p1lys_1 started at 12:19:16 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 CGLS 20 -1 SHEL 10 1.5 STIR 2.5 0.1 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 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 0.100000 SWAT 0.218182 675.6104 FVAR 0.16092 RESI 1 LYS N 3 -0.767637 1.175401 0.918481 11.00000 0.20264 CA 1 -0.775596 1.151231 0.956818 11.00000 0.20264 C 1 -0.727146 1.102730 0.946777 11.00000 0.25330 O 4 -0.707142 1.079788 0.910830 11.00000 0.25330 CB 1 -0.834099 1.146773 0.968204 11.00000 0.25330 CG 1 -0.840828 1.114712 1.002870 11.00000 0.34196 CD 1 -0.894079 1.104752 1.010137 11.00000 0.44328 CE 1 -0.897781 1.072640 1.045623 11.00000 0.56993 NZ 3 -0.942355 1.054349 1.046625 11.00000 0.56993 RESI 2 VAL N 3 -0.706526 1.087789 0.977336 11.00000 0.20264 CA 1 -0.659326 1.042894 0.975297 11.00000 0.20264 C 1 -0.687172 1.011163 1.000476 11.00000 0.25330 O 4 -0.712953 1.021132 1.038803 11.00000 0.25330 CB 1 -0.612930 1.048918 0.989552 11.00000 0.25330 CG1 1 -0.562289 1.001563 0.985494 11.00000 0.31663 CG2 1 -0.585968 1.080779 0.964068 11.00000 0.31663 RESI 3 PHE N 3 -0.684905 0.975235 0.979141 11.00000 0.20264 CA 1 -0.713940 0.944166 1.000294 11.00000 0.20264 C 1 -0.674169 0.907890 1.020923 11.00000 0.25330 O 4 -0.621780 0.895957 1.006491 11.00000 0.25330 CB 1 -0.730219 0.920594 0.969937 11.00000 0.25330 CG 1 -0.785003 0.946572 0.960696 11.00000 0.31663 CD1 1 -0.833202 0.937586 0.981644 11.00000 0.31663 CD2 1 -0.788096 0.978361 0.930554 11.00000 0.31663 CE1 1 -0.885093 0.960230 0.974488 11.00000 0.31663 CE2 1 -0.839164 1.000707 0.921609 11.00000 0.31663 CZ 1 -0.887792 0.992289 0.943966 11.00000 0.31663 RESI 4 GLY N 3 -0.701146 0.890770 1.052420 11.00000 0.20264 CA 1 -0.669894 0.848683 1.070640 11.00000 0.20264 C 1 -0.669192 0.806423 1.046371 11.00000 0.25330 O 4 -0.705538 0.812383 1.028172 11.00000 0.25330 RESI 5 ARG N 3 -0.629487 0.765102 1.046445 11.00000 0.20264 CA 1 -0.621807 0.722537 1.020900 11.00000 0.20264 C 1 -0.676975 0.715387 1.031456 11.00000 0.25330 O 4 -0.698189 0.714139 1.003464 11.00000 0.25330 CB 1 -0.570673 0.681610 1.025381 11.00000 0.25330 RESI 6 CYS N 3 -0.702228 0.710680 1.071240 11.00000 0.20264 CA 1 -0.752077 0.697206 1.082400 11.00000 0.20264 C 1 -0.803958 0.735990 1.076090 11.00000 0.25330 O 4 -0.840169 0.727913 1.063976 11.00000 0.25330 CB 1 -0.763693 0.684592 1.128354 11.00000 0.25330 SG 5 -0.709606 0.630412 1.134048 11.00000 0.25330 RESI 7 GLU N 3 -0.808300 0.779530 1.084500 11.00000 0.20264 CA 1 -0.854326 0.821719 1.079504 11.00000 0.20264 C 1 -0.852988 0.821741 1.033400 11.00000 0.25330 O 4 -0.896654 0.829761 1.024542 11.00000 0.25330 CB 1 -0.851466 0.867410 1.091691 11.00000 0.25330 CG 1 -0.895401 0.914297 1.085439 11.00000 0.34196 CD 1 -0.883020 0.956473 1.095341 11.00000 0.44328 OE1 4 -0.836804 0.954083 1.094995 11.00000 0.44328 OE2 4 -0.925214 0.994602 1.104837 11.00000 0.44328 RESI 8 LEU N 3 -0.800352 0.809770 1.004958 11.00000 0.20264 CA 1 -0.795210 0.806296 0.960182 11.00000 0.20264 C 1 -0.806318 0.764827 0.947579 11.00000 0.25330 O 4 -0.833246 0.768793 0.922335 11.00000 0.25330 CB 1 -0.736807 0.807800 0.933204 11.00000 0.25330 CG 1 -0.730854 0.804696 0.885855 11.00000 0.31663 CD1 1 -0.767289 0.851719 0.874414 11.00000 0.31663 CD2 1 -0.668586 0.787746 0.859791 11.00000 0.31663 RESI 9 ALA N 3 -0.783233 0.724178 0.961547 11.00000 0.20264 CA 1 -0.794272 0.683013 0.950443 11.00000 0.20264 C 1 -0.858306 0.695150 0.962907 11.00000 0.25330 O 4 -0.881731 0.682455 0.940480 11.00000 0.25330 CB 1 -0.766256 0.641421 0.973129 11.00000 0.25330 RESI 10 ALA N 3 -0.888492 0.721009 0.998740 11.00000 0.20264 CA 1 -0.951041 0.734260 1.016691 11.00000 0.20264 C 1 -0.981342 0.768658 0.990174 11.00000 0.25330 O 4 -1.022894 0.766520 0.982305 11.00000 0.25330 CB 1 -0.969875 0.755211 1.061829 11.00000 0.25330 RESI 11 ALA N 3 -0.962422 0.801753 0.976603 11.00000 0.20264 CA 1 -0.990441 0.835014 0.949633 11.00000 0.20264 C 1 -0.978716 0.809861 0.907072 11.00000 0.25330 O 4 -1.015388 0.822846 0.888848 11.00000 0.25330 CB 1 -0.969494 0.874921 0.945587 11.00000 0.25330 RESI 12 MET N 3 -0.925775 0.776243 0.889683 11.00000 0.20264 CA 1 -0.908742 0.752159 0.847011 11.00000 0.20264 C 1 -0.941350 0.720090 0.849123 11.00000 0.25330 O 4 -0.960172 0.715466 0.820217 11.00000 0.25330 CB 1 -0.844019 0.724326 0.830629 11.00000 0.25330 CG 1 -0.812491 0.756265 0.812797 11.00000 0.34196 SD 5 -0.736157 0.717342 0.800894 11.00000 0.34196 CE 1 -0.703030 0.746635 0.762234 11.00000 0.50660 RESI 13 LYS N 3 -0.948165 0.698819 0.883781 11.00000 0.20264 CA 1 -0.981362 0.667790 0.890366 11.00000 0.20264 C 1 -1.041728 0.696692 0.890823 11.00000 0.25330 O 4 -1.064869 0.683743 0.868332 11.00000 0.25330 CB 1 -0.980006 0.643592 0.930251 11.00000 0.25330 CG 1 -0.990656 0.597108 0.929794 11.00000 0.34196 CD 1 -1.017967 0.589262 0.973891 11.00000 0.44328 CE 1 -1.039992 0.550108 0.977817 11.00000 0.56993 NZ 3 -1.000321 0.509152 0.992775 11.00000 0.56993 RESI 14 ARG N 3 -1.068177 0.738942 0.913680 11.00000 0.20264 CA 1 -1.128217 0.769700 0.918913 11.00000 0.20264 C 1 -1.136052 0.785041 0.877708 11.00000 0.25330 O 4 -1.179753 0.793131 0.868036 11.00000 0.25330 CB 1 -1.146156 0.812523 0.950359 11.00000 0.25330 CG 1 -1.206656 0.848135 0.957233 11.00000 0.34196 CD 1 -1.213384 0.894270 0.977786 11.00000 0.44328 NE 3 -1.258878 0.932723 0.967327 11.00000 0.56993 CZ 1 -1.256372 0.975077 0.962613 11.00000 0.56993 NH1 3 -1.212882 0.983314 0.967848 11.00000 0.56993 NH2 3 -1.297424 1.008268 0.951512 11.00000 0.56993 RESI 15 HIS N 3 -1.089265 0.787852 0.851260 11.00000 0.20264 CA 1 -1.089223 0.806503 0.810570 11.00000 0.20264 C 1 -1.072011 0.767931 0.775644 11.00000 0.25330 O 4 -1.062309 0.777243 0.738130 11.00000 0.25330 CB 1 -1.054348 0.837429 0.800439 11.00000 0.25330 CG 1 -1.089669 0.888209 0.817398 11.00000 0.31663 ND1 3 -1.088615 0.909995 0.851953 11.00000 0.31663 CD2 1 -1.128219 0.921716 0.802960 11.00000 0.31663 CE1 1 -1.124706 0.954726 0.858716 11.00000 0.31663 NE2 3 -1.149402 0.962451 0.829062 11.00000 0.31663 RESI 16 GLY N 3 -1.069485 0.726250 0.786630 11.00000 0.20264 CA 1 -1.055516 0.684482 0.760466 11.00000 0.20264 C 1 -0.993864 0.655861 0.735763 11.00000 0.25330 O 4 -0.982871 0.627290 0.704197 11.00000 0.25330 RESI 17 LEU N 3 -0.951051 0.659947 0.745835 11.00000 0.20264 CA 1 -0.891874 0.631628 0.721683 11.00000 0.20264 C 1 -0.866026 0.581604 0.731848 11.00000 0.25330 O 4 -0.821605 0.555640 0.701869 11.00000 0.25330 CB 1 -0.851930 0.657035 0.722880 11.00000 0.25330 CG 1 -0.854350 0.697722 0.697576 11.00000 0.31663 CD1 1 -0.813635 0.718917 0.703630 11.00000 0.31663 CD2 1 -0.842015 0.684628 0.651243 11.00000 0.31663 RESI 18 ASP N 3 -0.884843 0.567064 0.767676 11.00000 0.20264 CA 1 -0.857238 0.516779 0.774982 11.00000 0.20264 C 1 -0.863046 0.484824 0.742974 11.00000 0.25330 O 4 -0.911434 0.490452 0.742357 11.00000 0.25330 CB 1 -0.879408 0.507214 0.819417 11.00000 0.25330 CG 1 -0.851927 0.458514 0.831316 11.00000 0.34196 OD1 4 -0.802449 0.427935 0.813663 11.00000 0.44328 OD2 4 -0.883160 0.448663 0.864008 11.00000 0.44328 RESI 19 ASN N 3 -0.813214 0.451681 0.719950 11.00000 0.20264 CA 1 -0.807650 0.419736 0.685659 11.00000 0.20264 C 1 -0.825390 0.442836 0.649636 11.00000 0.25330 O 4 -0.835838 0.418672 0.625517 11.00000 0.25330 CB 1 -0.840645 0.388980 0.704529 11.00000 0.25330 CG 1 -0.811385 0.355070 0.731867 11.00000 0.34196 OD1 4 -0.840232 0.350240 0.766835 11.00000 0.44328 ND2 3 -0.755235 0.331430 0.716197 11.00000 0.44328 RESI 20 TYR N 3 -0.831800 0.487790 0.645018 11.00000 0.20264 CA 1 -0.845747 0.508208 0.607409 11.00000 0.20264 C 1 -0.796294 0.480106 0.568390 11.00000 0.25330 O 4 -0.746936 0.475223 0.566058 11.00000 0.25330 CB 1 -0.855792 0.561029 0.609890 11.00000 0.25330 CG 1 -0.879903 0.584784 0.576450 11.00000 0.31663 CD1 1 -0.938371 0.601863 0.581845 11.00000 0.31663 CD2 1 -0.842715 0.588518 0.538665 11.00000 0.31663 CE1 1 -0.959041 0.622153 0.549453 11.00000 0.31663 CE2 1 -0.862815 0.608572 0.506332 11.00000 0.31663 CZ 1 -0.920954 0.626130 0.512410 11.00000 0.37995 OH 4 -0.936740 0.644234 0.478954 11.00000 0.37995 RESI 21 ARG N 3 -0.807822 0.461188 0.539008 11.00000 0.20264 CA 1 -0.765374 0.430091 0.501841 11.00000 0.20264 C 1 -0.718715 0.388849 0.511363 11.00000 0.25330 O 4 -0.670254 0.372180 0.484536 11.00000 0.25330 CB 1 -0.735962 0.455321 0.469357 11.00000 0.25330 CG 1 -0.774442 0.494417 0.450613 11.00000 0.34196 CD 1 -0.784669 0.474362 0.415440 11.00000 0.44328 NE 3 -0.815692 0.506562 0.392031 11.00000 0.56993 CZ 1 -0.869958 0.535440 0.401726 11.00000 0.56993 NH1 3 -0.908910 0.540943 0.438990 11.00000 0.56993 NH2 3 -0.887924 0.560372 0.371920 11.00000 0.56993 RESI 22 GLY N 3 -0.733082 0.372351 0.547348 11.00000 0.20264 CA 1 -0.691962 0.330146 0.557795 11.00000 0.20264 C 1 -0.656418 0.340365 0.580662 11.00000 0.25330 O 4 -0.618822 0.307383 0.588947 11.00000 0.25330 RESI 23 TYR N 3 -0.665764 0.385599 0.590139 11.00000 0.20264 CA 1 -0.628515 0.396241 0.610801 11.00000 0.20264 C 1 -0.659108 0.408235 0.657290 11.00000 0.25330 O 4 -0.704278 0.445107 0.671537 11.00000 0.25330 CB 1 -0.612745 0.437378 0.590847 11.00000 0.25330 CG 1 -0.570530 0.422137 0.546994 11.00000 0.31663 CD1 1 -0.511963 0.400683 0.539331 11.00000 0.31663 CD2 1 -0.590713 0.428283 0.512337 11.00000 0.31663 CE1 1 -0.474596 0.385102 0.498179 11.00000 0.31663 CE2 1 -0.554234 0.413359 0.471688 11.00000 0.31663 CZ 1 -0.495360 0.392299 0.464866 11.00000 0.37995 OH 4 -0.460151 0.378163 0.423037 11.00000 0.37995 RESI 24 SER N 3 -0.633480 0.378901 0.680794 11.00000 0.20264 CA 1 -0.660450 0.386750 0.727425 11.00000 0.20264 C 1 -0.660023 0.432069 0.743855 11.00000 0.25330 O 4 -0.626670 0.449667 0.722185 11.00000 0.25330 CB 1 -0.631285 0.342732 0.745483 11.00000 0.25330 OG 4 -0.575477 0.339379 0.742747 11.00000 0.37995 RESI 25 LEU N 3 -0.697525 0.451351 0.782119 11.00000 0.20264 CA 1 -0.703711 0.494868 0.803334 11.00000 0.20264 C 1 -0.646220 0.494705 0.802605 11.00000 0.25330 O 4 -0.636673 0.530997 0.796135 11.00000 0.25330 CB 1 -0.743211 0.505337 0.848214 11.00000 0.25330 CG 1 -0.791608 0.550826 0.867739 11.00000 0.31663 CD1 1 -0.795903 0.562025 0.912949 11.00000 0.31663 CD2 1 -0.793399 0.592200 0.842553 11.00000 0.31663 RESI 26 GLY N 3 -0.611374 0.455565 0.812842 11.00000 0.20264 CA 1 -0.555369 0.451788 0.813577 11.00000 0.20264 C 1 -0.520123 0.463452 0.773340 11.00000 0.25330 O 4 -0.487983 0.483154 0.776938 11.00000 0.25330 RESI 27 ASN N 3 -0.524899 0.452925 0.737679 11.00000 0.20264 CA 1 -0.491437 0.462779 0.697119 11.00000 0.20264 C 1 -0.509478 0.516476 0.696692 11.00000 0.25330 O 4 -0.471201 0.531566 0.684122 11.00000 0.25330 CB 1 -0.501875 0.442227 0.660042 11.00000 0.25330 CG 1 -0.468136 0.388544 0.651050 11.00000 0.34196 OD1 4 -0.416993 0.372823 0.632702 11.00000 0.44328 ND2 3 -0.496313 0.361129 0.664896 11.00000 0.44328 RESI 28 TRP N 3 -0.565034 0.541570 0.710820 11.00000 0.20264 CA 1 -0.590827 0.594288 0.711026 11.00000 0.20264 C 1 -0.575032 0.619204 0.740662 11.00000 0.25330 O 4 -0.561951 0.653680 0.730105 11.00000 0.25330 CB 1 -0.654985 0.609912 0.718975 11.00000 0.25330 CG 1 -0.672017 0.592337 0.686382 11.00000 0.31663 CD1 1 -0.692290 0.557010 0.688059 11.00000 0.31663 CD2 1 -0.666898 0.606936 0.645134 11.00000 0.31663 NE1 3 -0.699330 0.549691 0.649871 11.00000 0.31663 CE2 1 -0.686382 0.580547 0.624007 11.00000 0.31663 CE3 1 -0.651338 0.642180 0.625297 11.00000 0.31663 CZ2 1 -0.689781 0.587851 0.583796 11.00000 0.31663 CZ3 1 -0.654706 0.649485 0.585618 11.00000 0.31663 CH2 1 -0.671852 0.622359 0.564943 11.00000 0.31663 RESI 29 VAL N 3 -0.580163 0.605331 0.778593 11.00000 0.20264 CA 1 -0.564316 0.624055 0.810879 11.00000 0.20264 C 1 -0.501443 0.615144 0.795724 11.00000 0.25330 O 4 -0.485540 0.647810 0.801034 11.00000 0.25330 CB 1 -0.582381 0.606508 0.854060 11.00000 0.25330 CG1 1 -0.561269 0.621698 0.887316 11.00000 0.31663 CG2 1 -0.646139 0.619118 0.871992 11.00000 0.31663 RESI 30 CYS N 3 -0.464691 0.572144 0.776910 11.00000 0.20264 CA 1 -0.403163 0.559007 0.759874 11.00000 0.20264 C 1 -0.389839 0.589528 0.725253 11.00000 0.25330 O 4 -0.354270 0.608018 0.722666 11.00000 0.25330 CB 1 -0.375303 0.504701 0.743679 11.00000 0.25330 SG 5 -0.297938 0.485599 0.723906 11.00000 0.25330 RESI 31 ALA N 3 -0.418337 0.596450 0.697946 11.00000 0.20264 CA 1 -0.408544 0.625068 0.663174 11.00000 0.20264 C 1 -0.423007 0.675721 0.679896 11.00000 0.25330 O 4 -0.391477 0.696749 0.662763 11.00000 0.25330 CB 1 -0.445629 0.628651 0.635172 11.00000 0.25330 RESI 32 ALA N 3 -0.472046 0.694356 0.710754 11.00000 0.20264 CA 1 -0.491832 0.743082 0.729905 11.00000 0.20264 C 1 -0.448101 0.746896 0.748600 11.00000 0.25330 O 4 -0.434173 0.781395 0.743820 11.00000 0.25330 CB 1 -0.549671 0.757226 0.764418 11.00000 0.25330 RESI 33 LYS N 3 -0.430066 0.713213 0.771965 11.00000 0.20264 CA 1 -0.389969 0.714270 0.794203 11.00000 0.20264 C 1 -0.338463 0.718499 0.762551 11.00000 0.25330 O 4 -0.320434 0.750040 0.766691 11.00000 0.25330 CB 1 -0.368792 0.667124 0.812339 11.00000 0.25330 CG 1 -0.316236 0.659502 0.826282 11.00000 0.34196 CD 1 -0.334239 0.697429 0.863031 11.00000 0.44328 CE 1 -0.285139 0.690422 0.879941 11.00000 0.56993 NZ 3 -0.306705 0.730007 0.914461 11.00000 0.56993 RESI 34 PHE N 3 -0.314550 0.687368 0.727791 11.00000 0.20264 CA 1 -0.259905 0.687206 0.697912 11.00000 0.20264 C 1 -0.270280 0.724248 0.668184 11.00000 0.25330 O 4 -0.232292 0.738788 0.650896 11.00000 0.25330 CB 1 -0.219993 0.637120 0.677191 11.00000 0.25330 CG 1 -0.202269 0.604406 0.708779 11.00000 0.31663 CD1 1 -0.214143 0.564399 0.713281 11.00000 0.31663 CD2 1 -0.170087 0.613965 0.731583 11.00000 0.31663 CE1 1 -0.196759 0.533794 0.742205 11.00000 0.31663 CE2 1 -0.152053 0.583447 0.760064 11.00000 0.31663 CZ 1 -0.165012 0.543084 0.764577 11.00000 0.31663 RESI 35 GLU N 3 -0.321287 0.742756 0.661880 11.00000 0.20264 CA 1 -0.328972 0.777763 0.631263 11.00000 0.20264 C 1 -0.341466 0.825875 0.652668 11.00000 0.25330 O 4 -0.318871 0.851858 0.633746 11.00000 0.25330 CB 1 -0.376586 0.780264 0.614515 11.00000 0.25330 CG 1 -0.362706 0.735649 0.583516 11.00000 0.34196 CD 1 -0.319177 0.736441 0.542313 11.00000 0.44328 OE1 4 -0.303556 0.768864 0.535307 11.00000 0.44328 OE2 4 -0.299008 0.700658 0.517294 11.00000 0.44328 RESI 36 SER N 3 -0.375035 0.836807 0.692245 11.00000 0.20264 CA 1 -0.399411 0.884162 0.714534 11.00000 0.20264 C 1 -0.398460 0.888174 0.759132 11.00000 0.25330 O 4 -0.418525 0.928425 0.778535 11.00000 0.25330 CB 1 -0.462076 0.907116 0.716378 11.00000 0.25330 OG 4 -0.495793 0.884603 0.743478 11.00000 0.37995 RESI 37 ASN N 3 -0.378126 0.849090 0.775244 11.00000 0.20264 CA 1 -0.380331 0.846804 0.818860 11.00000 0.20264 C 1 -0.442560 0.870285 0.847277 11.00000 0.25330 O 4 -0.450740 0.893044 0.880249 11.00000 0.25330 CB 1 -0.343083 0.869291 0.828222 11.00000 0.25330 CG 1 -0.321734 0.850649 0.864573 11.00000 0.34196 OD1 4 -0.311529 0.809210 0.872524 11.00000 0.44328 ND2 3 -0.314084 0.882362 0.886060 11.00000 0.44328 RESI 38 PHE N 3 -0.482438 0.867621 0.833705 11.00000 0.20264 CA 1 -0.543653 0.886110 0.859131 11.00000 0.20264 C 1 -0.571978 0.939792 0.864388 11.00000 0.25330 O 4 -0.619217 0.961514 0.893249 11.00000 0.25330 CB 1 -0.549594 0.868447 0.902241 11.00000 0.25330 CG 1 -0.530280 0.815653 0.902810 11.00000 0.31663 CD1 1 -0.536252 0.788527 0.874130 11.00000 0.31663 CD2 1 -0.506724 0.796167 0.934237 11.00000 0.31663 CE1 1 -0.521253 0.740061 0.875719 11.00000 0.31663 CE2 1 -0.492361 0.747140 0.937740 11.00000 0.31663 CZ 1 -0.499790 0.720241 0.907634 11.00000 0.31663 RESI 39 ASN N 3 -0.545619 0.961462 0.837601 11.00000 0.20264 CA 1 -0.570267 1.015278 0.842389 11.00000 0.20264 C 1 -0.601001 1.032077 0.810343 11.00000 0.25330 O 4 -0.570556 1.022960 0.771882 11.00000 0.25330 CB 1 -0.519714 1.031063 0.833278 11.00000 0.25330 CG 1 -0.538924 1.084789 0.839835 11.00000 0.34196 OD1 4 -0.589888 1.110921 0.848542 11.00000 0.44328 ND2 3 -0.497018 1.099274 0.837805 11.00000 0.44328 RESI 40 THR N 3 -0.656193 1.057238 0.823905 11.00000 0.20264 CA 1 -0.686109 1.074757 0.792757 11.00000 0.20264 C 1 -0.665210 1.109206 0.766343 11.00000 0.25330 O 4 -0.676000 1.115407 0.732515 11.00000 0.25330 CB 1 -0.752254 1.100298 0.816133 11.00000 0.25330 OG1 4 -0.759225 1.142406 0.841112 11.00000 0.31663 CG2 1 -0.776420 1.067671 0.842911 11.00000 0.31663 RESI 41 GLN N 3 -0.638361 1.130179 0.780957 11.00000 0.20264 CA 1 -0.624712 1.168081 0.757061 11.00000 0.20264 C 1 -0.565686 1.149615 0.725462 11.00000 0.25330 O 4 -0.545923 1.178280 0.706210 11.00000 0.25330 CB 1 -0.631029 1.207096 0.788737 11.00000 0.25330 CG 1 -0.693432 1.231892 0.815931 11.00000 0.34196 CD 1 -0.702043 1.276643 0.840757 11.00000 0.44328 OE1 4 -0.704459 1.311981 0.822665 11.00000 0.44328 NE2 3 -0.703360 1.273620 0.880054 11.00000 0.44328 RESI 42 ALA N 3 -0.536593 1.103939 0.720107 11.00000 0.20264 CA 1 -0.476965 1.081836 0.690768 11.00000 0.20264 C 1 -0.476390 1.090708 0.645984 11.00000 0.25330 O 4 -0.511480 1.086390 0.631378 11.00000 0.25330 CB 1 -0.450898 1.029261 0.694063 11.00000 0.25330 RESI 43 THR N 3 -0.438113 1.107580 0.625276 11.00000 0.20264 CA 1 -0.424972 1.113349 0.580680 11.00000 0.20264 C 1 -0.360254 1.091224 0.561180 11.00000 0.25330 O 4 -0.329430 1.090279 0.583285 11.00000 0.25330 CB 1 -0.449117 1.166139 0.570615 11.00000 0.25330 OG1 4 -0.425494 1.191434 0.591806 11.00000 0.31663 CG2 1 -0.513438 1.189166 0.584636 11.00000 0.31663 RESI 44 ASN N 3 -0.340610 1.071113 0.522163 11.00000 0.20264 CA 1 -0.278278 1.053419 0.498476 11.00000 0.20264 C 1 -0.270090 1.059890 0.452198 11.00000 0.25330 O 4 -0.296479 1.044776 0.435589 11.00000 0.25330 CB 1 -0.250216 1.000905 0.503223 11.00000 0.25330 CG 1 -0.246079 0.993679 0.547493 11.00000 0.34196 OD1 4 -0.215527 1.008155 0.560660 11.00000 0.44328 ND2 3 -0.275132 0.969896 0.570337 11.00000 0.44328 RESI 45 ARG N 3 -0.233897 1.078077 0.433035 11.00000 0.20264 CA 1 -0.224863 1.086448 0.387276 11.00000 0.20264 C 1 -0.175399 1.042423 0.360887 11.00000 0.25330 O 4 -0.135215 1.023083 0.374727 11.00000 0.25330 CB 1 -0.209192 1.129126 0.381263 11.00000 0.25330 CG 1 -0.204200 1.150376 0.340616 11.00000 0.34196 CD 1 -0.261867 1.181301 0.338417 11.00000 0.44328 NE 3 -0.260097 1.220790 0.313989 11.00000 0.56993 CZ 1 -0.259045 1.258859 0.332475 11.00000 0.56993 NH1 3 -0.258587 1.259759 0.372117 11.00000 0.56993 NH2 3 -0.260535 1.295367 0.310930 11.00000 0.56993 RESI 46 ASN N 3 -0.179275 1.028402 0.325356 11.00000 0.20264 CA 1 -0.135065 0.990761 0.293984 11.00000 0.20264 C 1 -0.102874 1.010549 0.257400 11.00000 0.25330 O 4 -0.123185 1.051357 0.249631 11.00000 0.25330 CB 1 -0.161054 0.960986 0.276801 11.00000 0.25330 CG 1 -0.202670 0.949288 0.313559 11.00000 0.34196 OD1 4 -0.251999 0.957528 0.314409 11.00000 0.44328 ND2 3 -0.180540 0.929519 0.342341 11.00000 0.44328 RESI 47 THR N 3 -0.052923 0.978200 0.234529 11.00000 0.20264 CA 1 -0.014524 0.989615 0.198706 11.00000 0.20264 C 1 -0.043088 1.006830 0.165454 11.00000 0.25330 O 4 -0.031778 1.037287 0.144670 11.00000 0.25330 CB 1 0.045226 0.947046 0.181138 11.00000 0.25330 OG1 4 0.034676 0.910389 0.162289 11.00000 0.31663 CG2 1 0.073762 0.927656 0.214431 11.00000 0.31663 RESI 48 ASP N 3 -0.079733 0.989065 0.161260 11.00000 0.20264 CA 1 -0.106881 1.003348 0.128100 11.00000 0.20264 C 1 -0.154274 1.052560 0.140036 11.00000 0.25330 O 4 -0.179825 1.071259 0.115039 11.00000 0.25330 CB 1 -0.126169 0.965695 0.116520 11.00000 0.25330 CG 1 -0.173877 0.963008 0.153888 11.00000 0.34196 OD1 4 -0.185281 0.985030 0.188359 11.00000 0.44328 OD2 4 -0.200603 0.939721 0.148444 11.00000 0.44328 RESI 49 GLY N 3 -0.166263 1.074320 0.177359 11.00000 0.20264 CA 1 -0.208693 1.121028 0.193861 11.00000 0.20264 C 1 -0.267164 1.121568 0.220081 11.00000 0.25330 O 4 -0.306388 1.161141 0.232955 11.00000 0.25330 RESI 50 SER N 3 -0.274015 1.081858 0.225571 11.00000 0.20264 CA 1 -0.328232 1.078935 0.250924 11.00000 0.20264 C 1 -0.329992 1.082544 0.296860 11.00000 0.25330 O 4 -0.284461 1.077196 0.303224 11.00000 0.25330 CB 1 -0.330542 1.031553 0.239489 11.00000 0.25330 OG 4 -0.280667 0.993472 0.245095 11.00000 0.37995 RESI 51 THR N 3 -0.379735 1.088706 0.326177 11.00000 0.20264 CA 1 -0.380851 1.090626 0.371268 11.00000 0.20264 C 1 -0.413144 1.060877 0.392444 11.00000 0.25330 O 4 -0.452292 1.062401 0.378881 11.00000 0.25330 CB 1 -0.411580 1.142913 0.392842 11.00000 0.25330 OG1 4 -0.378031 1.168015 0.367796 11.00000 0.31663 CG2 1 -0.413399 1.149746 0.438423 11.00000 0.31663 RESI 52 ASP N 3 -0.396066 1.038013 0.421968 11.00000 0.20264 CA 1 -0.421836 1.007168 0.447376 11.00000 0.20264 C 1 -0.459719 1.035410 0.490206 11.00000 0.25330 O 4 -0.442014 1.059428 0.507261 11.00000 0.25330 CB 1 -0.374583 0.963593 0.454088 11.00000 0.25330 CG 1 -0.335561 0.932106 0.413824 11.00000 0.34196 OD1 4 -0.350728 0.931015 0.382748 11.00000 0.44328 OD2 4 -0.287045 0.907262 0.414795 11.00000 0.44328 RESI 53 TYR N 3 -0.509988 1.032380 0.505990 11.00000 0.20264 CA 1 -0.553228 1.065039 0.542501 11.00000 0.20264 C 1 -0.580827 1.039505 0.575534 11.00000 0.25330 O 4 -0.596655 1.010120 0.565208 11.00000 0.25330 CB 1 -0.602650 1.099968 0.528367 11.00000 0.25330 CG 1 -0.589141 1.134668 0.501232 11.00000 0.31663 CD1 1 -0.598785 1.179709 0.518655 11.00000 0.31663 CD2 1 -0.565748 1.124922 0.457454 11.00000 0.31663 CE1 1 -0.584628 1.211353 0.492840 11.00000 0.31663 CE2 1 -0.550730 1.156814 0.432161 11.00000 0.31663 CZ 1 -0.561099 1.201354 0.451156 11.00000 0.37995 OH 4 -0.545293 1.230801 0.424616 11.00000 0.37995 RESI 54 GLY N 3 -0.584564 1.052331 0.614354 11.00000 0.20264 CA 1 -0.622975 1.039587 0.649149 11.00000 0.20264 C 1 -0.591491 0.992292 0.661947 11.00000 0.25330 O 4 -0.539367 0.969420 0.646401 11.00000 0.25330 RESI 55 ILE N 3 -0.627477 0.979610 0.690937 11.00000 0.20264 CA 1 -0.609557 0.935238 0.709184 11.00000 0.20264 C 1 -0.577239 0.892930 0.677303 11.00000 0.25330 O 4 -0.539479 0.858858 0.687185 11.00000 0.25330 CB 1 -0.664853 0.934013 0.744077 11.00000 0.25330 CG1 1 -0.647330 0.899761 0.775204 11.00000 0.31663 CG2 1 -0.705982 0.925572 0.724283 11.00000 0.31663 CD1 1 -0.655059 0.922048 0.818524 11.00000 0.31663 RESI 56 LEU N 3 -0.587833 0.891932 0.641905 11.00000 0.20264 CA 1 -0.559682 0.850417 0.610088 11.00000 0.20264 C 1 -0.521654 0.858791 0.569308 11.00000 0.25330 O 4 -0.498858 0.829551 0.536958 11.00000 0.25330 CB 1 -0.604747 0.834732 0.603612 11.00000 0.25330 CG 1 -0.626608 0.807649 0.639355 11.00000 0.31663 CD1 1 -0.676116 0.798164 0.634238 11.00000 0.31663 CD2 1 -0.576596 0.762572 0.639295 11.00000 0.31663 RESI 57 GLN N 3 -0.513203 0.898182 0.572060 11.00000 0.20264 CA 1 -0.475176 0.911049 0.537143 11.00000 0.20264 C 1 -0.484595 0.902967 0.495914 11.00000 0.25330 O 4 -0.444686 0.877342 0.465752 11.00000 0.25330 CB 1 -0.412926 0.882388 0.534417 11.00000 0.25330 CG 1 -0.399687 0.898358 0.572364 11.00000 0.34196 CD 1 -0.399841 0.947426 0.571524 11.00000 0.44328 OE1 4 -0.355499 0.953580 0.553277 11.00000 0.44328 NE2 3 -0.447871 0.984393 0.592268 11.00000 0.44328 RESI 58 ILE N 3 -0.535724 0.928015 0.493932 11.00000 0.20264 CA 1 -0.551006 0.924889 0.456173 11.00000 0.20264 C 1 -0.532381 0.958003 0.426093 11.00000 0.25330 O 4 -0.540146 0.997290 0.439488 11.00000 0.25330 CB 1 -0.616529 0.938294 0.470052 11.00000 0.25330 CG1 1 -0.628260 0.899503 0.497281 11.00000 0.31663 CG2 1 -0.637073 0.943080 0.430931 11.00000 0.31663 CD1 1 -0.694548 0.915666 0.518036 11.00000 0.31663 RESI 59 ASN N 3 -0.509629 0.939972 0.386728 11.00000 0.20264 CA 1 -0.476223 0.959832 0.354137 11.00000 0.20264 C 1 -0.513197 0.994311 0.331208 11.00000 0.25330 O 4 -0.548069 0.984860 0.319558 11.00000 0.25330 CB 1 -0.425423 0.918355 0.324069 11.00000 0.25330 CG 1 -0.384941 0.935029 0.291274 11.00000 0.34196 OD1 4 -0.390857 0.941180 0.256592 11.00000 0.44328 ND2 3 -0.347883 0.947610 0.301768 11.00000 0.44328 RESI 60 SER N 3 -0.502694 1.033346 0.325784 11.00000 0.20264 CA 1 -0.532228 1.072387 0.304902 11.00000 0.20264 C 1 -0.518238 1.061565 0.257859 11.00000 0.25330 O 4 -0.551126 1.088434 0.239459 11.00000 0.25330 CB 1 -0.522949 1.116641 0.315228 11.00000 0.25330 OG 4 -0.466999 1.112789 0.293356 11.00000 0.37995 RESI 61 ARG N 3 -0.473396 1.024395 0.237050 11.00000 0.20264 CA 1 -0.459465 1.010312 0.191145 11.00000 0.20264 C 1 -0.504233 0.995395 0.183538 11.00000 0.25330 O 4 -0.523846 1.007320 0.153263 11.00000 0.25330 CB 1 -0.399791 0.972045 0.174218 11.00000 0.25330 CG 1 -0.373193 0.961339 0.126726 11.00000 0.34196 CD 1 -0.374466 1.004295 0.105813 11.00000 0.44328 NE 3 -0.321182 1.010596 0.089929 11.00000 0.56993 CZ 1 -0.288986 1.016113 0.111122 11.00000 0.56993 NH1 3 -0.301253 1.016216 0.152468 11.00000 0.56993 NH2 3 -0.241067 1.021925 0.090375 11.00000 0.56993 RESI 62 TRP N 3 -0.526066 0.970509 0.211080 11.00000 0.20264 CA 1 -0.567379 0.954016 0.202293 11.00000 0.20264 C 1 -0.627142 0.973599 0.232800 11.00000 0.25330 O 4 -0.668118 0.974427 0.222319 11.00000 0.25330 CB 1 -0.545444 0.899522 0.204535 11.00000 0.25330 CG 1 -0.482979 0.876871 0.182179 11.00000 0.31663 CD1 1 -0.438452 0.865077 0.197894 11.00000 0.31663 CD2 1 -0.458460 0.864645 0.137400 11.00000 0.31663 NE1 3 -0.387298 0.846056 0.165612 11.00000 0.31663 CE2 1 -0.398546 0.845762 0.128372 11.00000 0.31663 CE3 1 -0.482526 0.869138 0.105313 11.00000 0.31663 CZ2 1 -0.361663 0.830236 0.087659 11.00000 0.31663 CZ3 1 -0.445770 0.853451 0.064729 11.00000 0.31663 CH2 1 -0.386618 0.834512 0.056114 11.00000 0.31663 RESI 63 TRP N 3 -0.630571 0.984548 0.272030 11.00000 0.20264 CA 1 -0.681196 0.985887 0.306437 11.00000 0.20264 C 1 -0.722421 1.034276 0.327675 11.00000 0.25330 O 4 -0.774370 1.041090 0.342998 11.00000 0.25330 CB 1 -0.660527 0.951408 0.337851 11.00000 0.25330 CG 1 -0.622310 0.902652 0.316358 11.00000 0.31663 CD1 1 -0.564274 0.881962 0.305414 11.00000 0.31663 CD2 1 -0.640599 0.869875 0.301155 11.00000 0.31663 NE1 3 -0.544997 0.836437 0.286037 11.00000 0.31663 CE2 1 -0.591204 0.828702 0.282605 11.00000 0.31663 CE3 1 -0.693814 0.872118 0.301215 11.00000 0.31663 CZ2 1 -0.593981 0.789626 0.264827 11.00000 0.31663 CZ3 1 -0.697226 0.832745 0.284413 11.00000 0.31663 CH2 1 -0.646942 0.791588 0.265667 11.00000 0.31663 RESI 64 CYS N 3 -0.704234 1.067855 0.329930 11.00000 0.20264 CA 1 -0.745841 1.115946 0.351861 11.00000 0.20264 C 1 -0.728195 1.152863 0.328592 11.00000 0.25330 O 4 -0.680184 1.142412 0.303372 11.00000 0.25330 CB 1 -0.748385 1.118038 0.397777 11.00000 0.25330 SG 5 -0.679692 1.111594 0.403388 11.00000 0.25330 RESI 65 ASN N 3 -0.767441 1.196989 0.336508 11.00000 0.20264 CA 1 -0.754829 1.235349 0.315622 11.00000 0.20264 C 1 -0.743184 1.265312 0.345055 11.00000 0.25330 O 4 -0.778836 1.280722 0.380785 11.00000 0.25330 CB 1 -0.805969 1.265887 0.300517 11.00000 0.25330 CG 1 -0.792597 1.308184 0.283362 11.00000 0.34196 OD1 4 -0.753325 1.302015 0.250663 11.00000 0.44328 ND2 3 -0.822602 1.349609 0.306784 11.00000 0.44328 RESI 66 ASP N 3 -0.694887 1.271217 0.331184 11.00000 0.20264 CA 1 -0.676670 1.299892 0.352908 11.00000 0.20264 C 1 -0.667838 1.341311 0.329508 11.00000 0.25330 O 4 -0.649355 1.367123 0.344923 11.00000 0.25330 CB 1 -0.622154 1.271529 0.363003 11.00000 0.25330 CG 1 -0.566768 1.249071 0.329262 11.00000 0.34196 OD1 4 -0.559113 1.252460 0.291693 11.00000 0.44328 OD2 4 -0.525675 1.222762 0.342182 11.00000 0.44328 RESI 67 GLY N 3 -0.676868 1.345991 0.294451 11.00000 0.20264 CA 1 -0.674348 1.381947 0.266903 11.00000 0.20264 C 1 -0.615362 1.380264 0.245905 11.00000 0.25330 O 4 -0.608447 1.413244 0.225773 11.00000 0.25330 RESI 68 ARG N 3 -0.571781 1.342416 0.249248 11.00000 0.20264 CA 1 -0.513972 1.338243 0.230489 11.00000 0.20264 C 1 -0.472892 1.290583 0.206498 11.00000 0.25330 O 4 -0.421765 1.281003 0.200697 11.00000 0.25330 CB 1 -0.490878 1.350734 0.262926 11.00000 0.25330 RESI 69 THR N 3 -0.492169 1.261907 0.194477 11.00000 0.20264 CA 1 -0.455115 1.214455 0.171707 11.00000 0.20264 C 1 -0.468300 1.213958 0.130043 11.00000 0.25330 O 4 -0.506156 1.201149 0.127780 11.00000 0.25330 CB 1 -0.463246 1.172613 0.196165 11.00000 0.25330 OG1 4 -0.471562 1.182140 0.240851 11.00000 0.31663 CG2 1 -0.414740 1.123686 0.179903 11.00000 0.31663 RESI 70 PRO N 3 -0.441192 1.231478 0.099451 11.00000 0.20264 CA 1 -0.448283 1.232789 0.057918 11.00000 0.20264 C 1 -0.450073 1.186709 0.043784 11.00000 0.25330 O 4 -0.411877 1.147443 0.043238 11.00000 0.25330 CB 1 -0.397330 1.241359 0.029100 11.00000 0.25330 CG 1 -0.362639 1.244382 0.055846 11.00000 0.37995 CD 1 -0.401576 1.254211 0.101194 11.00000 0.25330 RESI 71 GLY N 3 -0.495658 1.193046 0.032352 11.00000 0.20264 CA 1 -0.507110 1.153400 0.019713 11.00000 0.20264 C 1 -0.514433 1.120544 0.053168 11.00000 0.25330 O 4 -0.490236 1.077171 0.043310 11.00000 0.25330 RESI 72 SER N 3 -0.546658 1.139368 0.091201 11.00000 0.20264 CA 1 -0.564898 1.111731 0.125510 11.00000 0.20264 C 1 -0.613425 1.103449 0.115314 11.00000 0.25330 O 4 -0.639815 1.131824 0.094446 11.00000 0.25330 CB 1 -0.581293 1.139169 0.167194 11.00000 0.25330 OG 4 -0.619654 1.130566 0.203819 11.00000 0.37995 RESI 73 ARG N 3 -0.625513 1.067139 0.128465 11.00000 0.20264 CA 1 -0.672544 1.057405 0.121076 11.00000 0.20264 C 1 -0.727457 1.071988 0.157220 11.00000 0.25330 O 4 -0.773808 1.075365 0.150872 11.00000 0.25330 CB 1 -0.647802 1.005335 0.103304 11.00000 0.25330 RESI 74 ASN N 3 -0.732116 1.085933 0.194949 11.00000 0.20264 CA 1 -0.780214 1.099267 0.233887 11.00000 0.20264 C 1 -0.811999 1.066146 0.241093 11.00000 0.25330 O 4 -0.864302 1.082853 0.249283 11.00000 0.25330 CB 1 -0.819827 1.151708 0.241149 11.00000 0.25330 CG 1 -0.859134 1.167662 0.286039 11.00000 0.34196 OD1 4 -0.850885 1.143985 0.314826 11.00000 0.44328 ND2 3 -0.905487 1.208310 0.295341 11.00000 0.44328 RESI 75 LEU N 3 -0.784510 1.020739 0.242691 11.00000 0.20264 CA 1 -0.811520 0.986256 0.245453 11.00000 0.20264 C 1 -0.857998 0.991719 0.286220 11.00000 0.25330 O 4 -0.900230 0.983172 0.286354 11.00000 0.25330 CB 1 -0.762996 0.937037 0.232068 11.00000 0.25330 CG 1 -0.751009 0.911351 0.190258 11.00000 0.31663 CD1 1 -0.778847 0.942630 0.161292 11.00000 0.31663 CD2 1 -0.686550 0.885603 0.170211 11.00000 0.31663 RESI 76 CYS N 3 -0.855215 1.006941 0.321849 11.00000 0.20264 CA 1 -0.898817 1.016018 0.362172 11.00000 0.20264 C 1 -0.945246 1.065872 0.370378 11.00000 0.25330 O 4 -0.984053 1.074776 0.404345 11.00000 0.25330 CB 1 -0.873583 1.006470 0.398020 11.00000 0.25330 SG 5 -0.823692 0.946389 0.393983 11.00000 0.25330 RESI 77 ASN N 3 -0.941708 1.095632 0.341906 11.00000 0.20264 CA 1 -0.987840 1.142705 0.347118 11.00000 0.20264 C 1 -1.002122 1.173028 0.387117 11.00000 0.25330 O 4 -1.052976 1.191895 0.410421 11.00000 0.25330 CB 1 -1.043453 1.137128 0.346070 11.00000 0.25330 CG 1 -1.078728 1.181298 0.329970 11.00000 0.34196 OD1 4 -1.055050 1.201671 0.303055 11.00000 0.44328 ND2 3 -1.135284 1.195969 0.346428 11.00000 0.44328 RESI 78 ILE N 3 -0.960211 1.179820 0.394528 11.00000 0.20264 CA 1 -0.966921 1.201872 0.435745 11.00000 0.20264 C 1 -0.920208 1.222085 0.427055 11.00000 0.25330 O 4 -0.874152 1.201341 0.399014 11.00000 0.25330 CB 1 -0.955927 1.160559 0.464232 11.00000 0.25330 CG1 1 -0.987717 1.178448 0.510959 11.00000 0.31663 CG2 1 -0.892552 1.129449 0.459129 11.00000 0.31663 CD1 1 -1.052278 1.193935 0.522446 11.00000 0.31663 RESI 79 PRO N 3 -0.934245 1.261632 0.449413 11.00000 0.20264 CA 1 -0.891427 1.281261 0.448514 11.00000 0.20264 C 1 -0.852458 1.248533 0.471044 11.00000 0.25330 O 4 -0.876365 1.234897 0.503783 11.00000 0.25330 CB 1 -0.925484 1.328450 0.475325 11.00000 0.25330 CG 1 -0.985360 1.332796 0.493881 11.00000 0.37995 CD 1 -0.989876 1.287436 0.481613 11.00000 0.25330 RESI 80 CYS N 3 -0.797149 1.239448 0.455951 11.00000 0.20264 CA 1 -0.758019 1.206584 0.476355 11.00000 0.20264 C 1 -0.774395 1.225147 0.521669 11.00000 0.25330 O 4 -0.764939 1.198997 0.550049 11.00000 0.25330 CB 1 -0.697169 1.203635 0.451782 11.00000 0.25330 SG 5 -0.673427 1.177215 0.397149 11.00000 0.25330 RESI 81 SER N 3 -0.800445 1.272282 0.529464 11.00000 0.20264 CA 1 -0.818144 1.294541 0.572993 11.00000 0.20264 C 1 -0.857243 1.276023 0.603720 11.00000 0.25330 O 4 -0.855430 1.273589 0.640923 11.00000 0.25330 CB 1 -0.843489 1.348809 0.576159 11.00000 0.25330 OG 4 -0.893644 1.365782 0.565881 11.00000 0.37995 RESI 82 ALA N 3 -0.892240 1.264065 0.590109 11.00000 0.20264 CA 1 -0.932243 1.245259 0.617593 11.00000 0.20264 C 1 -0.900545 1.198699 0.632512 11.00000 0.25330 O 4 -0.926040 1.185733 0.664262 11.00000 0.25330 CB 1 -0.968339 1.236862 0.593098 11.00000 0.25330 RESI 83 LEU N 3 -0.846884 1.172667 0.610211 11.00000 0.20264 CA 1 -0.812505 1.127750 0.621444 11.00000 0.20264 C 1 -0.786974 1.132045 0.655611 11.00000 0.25330 O 4 -0.757057 1.095367 0.666599 11.00000 0.25330 CB 1 -0.763908 1.100237 0.581586 11.00000 0.25330 CG 1 -0.783991 1.093934 0.545005 11.00000 0.31663 CD1 1 -0.732914 1.065539 0.507443 11.00000 0.31663 CD2 1 -0.824141 1.067770 0.560322 11.00000 0.31663 RESI 84 LEU N 3 -0.796182 1.174588 0.670037 11.00000 0.20264 CA 1 -0.773923 1.183219 0.702559 11.00000 0.20264 C 1 -0.820254 1.197765 0.745573 11.00000 0.25330 O 4 -0.805939 1.204464 0.776291 11.00000 0.25330 CB 1 -0.754141 1.224218 0.689982 11.00000 0.25330 CG 1 -0.706061 1.212728 0.647411 11.00000 0.31663 CD1 1 -0.680864 1.249628 0.641434 11.00000 0.31663 CD2 1 -0.660071 1.164557 0.648865 11.00000 0.31663 RESI 85 SER N 3 -0.871671 1.204640 0.747633 11.00000 0.20264 CA 1 -0.920120 1.221386 0.787405 11.00000 0.20264 C 1 -0.913538 1.188392 0.820556 11.00000 0.25330 O 4 -0.882465 1.145295 0.811985 11.00000 0.25330 CB 1 -0.974470 1.227217 0.776235 11.00000 0.25330 OG 4 -1.019577 1.233078 0.814613 11.00000 0.37995 RESI 86 SER N 3 -0.945910 1.206971 0.860219 11.00000 0.20264 CA 1 -0.943041 1.175691 0.894271 11.00000 0.20264 C 1 -0.974972 1.144002 0.893342 11.00000 0.25330 O 4 -0.964550 1.106549 0.910782 11.00000 0.25330 CB 1 -0.962993 1.204193 0.936699 11.00000 0.25330 OG 4 -1.016421 1.242490 0.943662 11.00000 0.37995 RESI 87 ASP N 3 -1.014706 1.158323 0.875515 11.00000 0.20264 CA 1 -1.045764 1.130234 0.867405 11.00000 0.20264 C 1 -1.007131 1.097083 0.826526 11.00000 0.25330 O 4 -0.999242 1.116596 0.793429 11.00000 0.25330 CB 1 -1.101784 1.163446 0.860587 11.00000 0.25330 CG 1 -1.137551 1.138339 0.852099 11.00000 0.34196 OD1 4 -1.118353 1.097298 0.834488 11.00000 0.44328 OD2 4 -1.190875 1.161318 0.864215 11.00000 0.44328 RESI 88 ILE N 3 -0.989193 1.051147 0.827174 11.00000 0.20264 CA 1 -0.947004 1.019345 0.788387 11.00000 0.20264 C 1 -0.974649 1.007236 0.760145 11.00000 0.25330 O 4 -0.947611 0.978102 0.727353 11.00000 0.25330 CB 1 -0.908623 0.971795 0.802441 11.00000 0.25330 CG1 1 -0.950750 0.950157 0.828796 11.00000 0.31663 CG2 1 -0.871629 0.979535 0.826712 11.00000 0.31663 CD1 1 -0.924667 0.896136 0.827217 11.00000 0.31663 RESI 89 THR N 3 -1.031368 1.028946 0.772107 11.00000 0.20264 CA 1 -1.060498 1.019091 0.743962 11.00000 0.20264 C 1 -1.033232 1.021369 0.698418 11.00000 0.25330 O 4 -1.024273 0.989438 0.671884 11.00000 0.25330 CB 1 -1.126704 1.052091 0.760400 11.00000 0.25330 OG1 4 -1.145181 1.040857 0.803217 11.00000 0.31663 CG2 1 -1.160437 1.044918 0.733598 11.00000 0.31663 RESI 90 ALA N 3 -1.018025 1.057115 0.685117 11.00000 0.20264 CA 1 -0.998658 1.058557 0.638891 11.00000 0.20264 C 1 -0.940458 1.018815 0.619355 11.00000 0.25330 O 4 -0.925486 0.997544 0.583756 11.00000 0.25330 CB 1 -1.001110 1.107553 0.629002 11.00000 0.25330 RESI 91 SER N 3 -0.906999 1.008991 0.643065 11.00000 0.20264 CA 1 -0.848007 0.972230 0.628546 11.00000 0.20264 C 1 -0.849730 0.923737 0.621488 11.00000 0.25330 O 4 -0.817005 0.895983 0.589330 11.00000 0.25330 CB 1 -0.818644 0.973239 0.660004 11.00000 0.25330 OG 4 -0.788675 1.003530 0.649791 11.00000 0.37995 RESI 92 VAL N 3 -0.884156 0.911763 0.652338 11.00000 0.20264 CA 1 -0.892339 0.867463 0.649665 11.00000 0.20264 C 1 -0.913507 0.862797 0.613555 11.00000 0.25330 O 4 -0.890406 0.824601 0.590116 11.00000 0.25330 CB 1 -0.933678 0.863224 0.691832 11.00000 0.25330 CG1 1 -0.953586 0.823059 0.687677 11.00000 0.31663 CG2 1 -0.905729 0.855463 0.725368 11.00000 0.31663 RESI 93 ASN N 3 -0.957347 0.899173 0.608906 11.00000 0.20264 CA 1 -0.980895 0.898778 0.574645 11.00000 0.20264 C 1 -0.935834 0.889373 0.531748 11.00000 0.25330 O 4 -0.932919 0.861076 0.503686 11.00000 0.25330 CB 1 -1.035560 0.942479 0.579159 11.00000 0.25330 CG 1 -1.085180 0.943024 0.617125 11.00000 0.34196 OD1 4 -1.131531 0.977677 0.626293 11.00000 0.44328 ND2 3 -1.076471 0.906920 0.639577 11.00000 0.44328 RESI 94 CYS N 3 -0.900495 0.911344 0.526493 11.00000 0.20264 CA 1 -0.853758 0.902964 0.485985 11.00000 0.20264 C 1 -0.807156 0.853542 0.478120 11.00000 0.25330 O 4 -0.782138 0.828531 0.443077 11.00000 0.25330 CB 1 -0.831176 0.942731 0.486991 11.00000 0.25330 SG 5 -0.781960 0.942359 0.436645 11.00000 0.25330 RESI 95 ALA N 3 -0.793060 0.837343 0.511427 11.00000 0.20264 CA 1 -0.749083 0.790423 0.510705 11.00000 0.20264 C 1 -0.765817 0.752484 0.495759 11.00000 0.25330 O 4 -0.729240 0.717672 0.471288 11.00000 0.25330 CB 1 -0.744277 0.785493 0.554773 11.00000 0.25330 RESI 96 LYS N 3 -0.820969 0.759583 0.510982 11.00000 0.20264 CA 1 -0.843836 0.727359 0.497785 11.00000 0.20264 C 1 -0.831316 0.723447 0.450698 11.00000 0.25330 O 4 -0.813245 0.684023 0.430714 11.00000 0.25330 CB 1 -0.906773 0.740759 0.520117 11.00000 0.25330 CG 1 -0.920795 0.730148 0.566427 11.00000 0.34196 CD 1 -0.985650 0.754111 0.587360 11.00000 0.44328 CE 1 -0.999307 0.733995 0.630325 11.00000 0.56993 NZ 3 -1.060041 0.762334 0.654709 11.00000 0.56993 RESI 97 LYS N 3 -0.839961 0.762061 0.431301 11.00000 0.20264 CA 1 -0.821720 0.760101 0.385191 11.00000 0.20264 C 1 -0.757257 0.736606 0.364353 11.00000 0.25330 O 4 -0.735648 0.709476 0.331255 11.00000 0.25330 CB 1 -0.841413 0.811064 0.373062 11.00000 0.25330 CG 1 -0.881030 0.820515 0.346215 11.00000 0.34196 CD 1 -0.941679 0.853957 0.371987 11.00000 0.44328 CE 1 -0.941899 0.900284 0.387012 11.00000 0.56993 NZ 3 -0.999733 0.935021 0.411003 11.00000 0.56993 RESI 98 ILE N 3 -0.723172 0.745987 0.381951 11.00000 0.20264 CA 1 -0.659831 0.722274 0.362188 11.00000 0.20264 C 1 -0.639607 0.669265 0.362686 11.00000 0.25330 O 4 -0.606728 0.642192 0.330619 11.00000 0.25330 CB 1 -0.625899 0.741245 0.383785 11.00000 0.25330 CG1 1 -0.644651 0.794275 0.383649 11.00000 0.31663 CG2 1 -0.560466 0.712150 0.363898 11.00000 0.31663 CD1 1 -0.630267 0.821124 0.413884 11.00000 0.31663 RESI 99 VAL N 3 -0.658616 0.654756 0.399828 11.00000 0.20264 CA 1 -0.637446 0.603760 0.403314 11.00000 0.20264 C 1 -0.656205 0.579379 0.374669 11.00000 0.25330 O 4 -0.629793 0.535826 0.363074 11.00000 0.25330 CB 1 -0.654674 0.594195 0.449428 11.00000 0.25330 CG1 1 -0.715949 0.600194 0.467239 11.00000 0.31663 CG2 1 -0.614307 0.545551 0.455559 11.00000 0.31663 RESI 100 SER N 3 -0.700185 0.606131 0.363365 11.00000 0.20264 CA 1 -0.723603 0.585008 0.337781 11.00000 0.20264 C 1 -0.693760 0.582111 0.290733 11.00000 0.25330 O 4 -0.705691 0.561283 0.266114 11.00000 0.25330 CB 1 -0.787484 0.613717 0.346055 11.00000 0.25330 OG 4 -0.817233 0.609893 0.387936 11.00000 0.37995 RESI 101 ASP N 3 -0.656632 0.601802 0.279530 11.00000 0.20264 CA 1 -0.629851 0.609243 0.236658 11.00000 0.20264 C 1 -0.583513 0.564886 0.208953 11.00000 0.25330 O 4 -0.559328 0.570292 0.171864 11.00000 0.25330 CB 1 -0.605668 0.646916 0.239318 11.00000 0.25330 CG 1 -0.600411 0.673910 0.201462 11.00000 0.34196 OD1 4 -0.554981 0.678843 0.183773 11.00000 0.44328 OD2 4 -0.643235 0.690363 0.189312 11.00000 0.44328 RESI 102 GLY N 3 -0.569690 0.524853 0.225341 11.00000 0.20264 CA 1 -0.527314 0.480560 0.198544 11.00000 0.20264 C 1 -0.474256 0.457419 0.211540 11.00000 0.25330 O 4 -0.449359 0.413381 0.203555 11.00000 0.25330 RESI 103 ASN N 3 -0.454060 0.482471 0.229664 11.00000 0.20264 CA 1 -0.404652 0.458119 0.244571 11.00000 0.20264 C 1 -0.420771 0.455922 0.291868 11.00000 0.25330 O 4 -0.381328 0.440751 0.307513 11.00000 0.25330 CB 1 -0.357108 0.476226 0.227003 11.00000 0.25330 CG 1 -0.343857 0.474528 0.179339 11.00000 0.34196 OD1 4 -0.307844 0.438627 0.156502 11.00000 0.44328 ND2 3 -0.375105 0.512769 0.165572 11.00000 0.44328 RESI 104 GLY N 3 -0.475005 0.467642 0.313884 11.00000 0.20264 CA 1 -0.492126 0.464699 0.360097 11.00000 0.20264 C 1 -0.471677 0.496190 0.381228 11.00000 0.25330 O 4 -0.469841 0.531851 0.365695 11.00000 0.25330 RESI 105 MET N 3 -0.455702 0.479515 0.413772 11.00000 0.20264 CA 1 -0.435504 0.503928 0.438839 11.00000 0.20264 C 1 -0.377534 0.504492 0.417591 11.00000 0.25330 O 4 -0.361424 0.531173 0.434649 11.00000 0.25330 CB 1 -0.442370 0.487489 0.482485 11.00000 0.25330 CG 1 -0.504411 0.506490 0.507290 11.00000 0.34196 SD 5 -0.515036 0.508530 0.563905 11.00000 0.34196 CE 1 -0.490862 0.556398 0.568715 11.00000 0.50660 RESI 106 ASN N 3 -0.347176 0.477915 0.380822 11.00000 0.20264 CA 1 -0.291041 0.476973 0.355935 11.00000 0.20264 C 1 -0.295583 0.525885 0.342000 11.00000 0.25330 O 4 -0.251171 0.533489 0.331063 11.00000 0.25330 CB 1 -0.260752 0.439371 0.317925 11.00000 0.25330 CG 1 -0.246614 0.389611 0.330346 11.00000 0.34196 OD1 4 -0.211245 0.371704 0.348347 11.00000 0.44328 ND2 3 -0.275529 0.366109 0.320669 11.00000 0.44328 RESI 107 ALA N 3 -0.345470 0.556614 0.342269 11.00000 0.20264 CA 1 -0.355160 0.605731 0.334692 11.00000 0.20264 C 1 -0.339904 0.629391 0.366309 11.00000 0.25330 O 4 -0.329702 0.664777 0.358524 11.00000 0.25330 CB 1 -0.418500 0.633419 0.339432 11.00000 0.25330 RESI 108 TRP N 3 -0.337767 0.610654 0.401946 11.00000 0.20264 CA 1 -0.325480 0.633199 0.434311 11.00000 0.20264 C 1 -0.264523 0.603978 0.432723 11.00000 0.25330 O 4 -0.257609 0.566612 0.447220 11.00000 0.25330 CB 1 -0.367057 0.635154 0.478145 11.00000 0.25330 CG 1 -0.423266 0.674900 0.486345 11.00000 0.31663 CD1 1 -0.432918 0.721723 0.497507 11.00000 0.31663 CD2 1 -0.475708 0.674760 0.484813 11.00000 0.31663 NE1 3 -0.489270 0.749689 0.503532 11.00000 0.31663 CE2 1 -0.515908 0.722647 0.494380 11.00000 0.31663 CE3 1 -0.492749 0.640727 0.474200 11.00000 0.31663 CZ2 1 -0.572028 0.735079 0.496928 11.00000 0.31663 CZ3 1 -0.549000 0.654097 0.474526 11.00000 0.31663 CH2 1 -0.589412 0.701087 0.486381 11.00000 0.31663 RESI 109 VAL N 3 -0.225184 0.620121 0.415543 11.00000 0.20264 CA 1 -0.164584 0.593552 0.408727 11.00000 0.20264 C 1 -0.150889 0.577104 0.448480 11.00000 0.25330 O 4 -0.110701 0.538771 0.446382 11.00000 0.25330 CB 1 -0.131884 0.626410 0.392228 11.00000 0.25330 CG1 1 -0.157822 0.671280 0.423263 11.00000 0.31663 CG2 1 -0.069055 0.600093 0.388050 11.00000 0.31663 RESI 110 ALA N 3 -0.179353 0.606893 0.482846 11.00000 0.20264 CA 1 -0.168379 0.592997 0.522330 11.00000 0.20264 C 1 -0.192045 0.555936 0.538301 11.00000 0.25330 O 4 -0.168355 0.528664 0.560189 11.00000 0.25330 CB 1 -0.194390 0.635742 0.555939 11.00000 0.25330 RESI 111 TRP N 3 -0.236170 0.554706 0.528356 11.00000 0.20264 CA 1 -0.255107 0.515061 0.539950 11.00000 0.20264 C 1 -0.209520 0.468433 0.516136 11.00000 0.25330 O 4 -0.193813 0.430850 0.533438 11.00000 0.25330 CB 1 -0.314138 0.525674 0.534368 11.00000 0.25330 CG 1 -0.332290 0.484962 0.544490 11.00000 0.31663 CD1 1 -0.357071 0.475177 0.584414 11.00000 0.31663 CD2 1 -0.321350 0.446050 0.516371 11.00000 0.31663 NE1 3 -0.361904 0.433075 0.581205 11.00000 0.31663 CE2 1 -0.342011 0.414854 0.540237 11.00000 0.31663 CE3 1 -0.295272 0.434520 0.472545 11.00000 0.31663 CZ2 1 -0.338432 0.373135 0.522134 11.00000 0.31663 CZ3 1 -0.294635 0.394540 0.454429 11.00000 0.31663 CH2 1 -0.313751 0.363177 0.479096 11.00000 0.31663 RESI 112 ARG N 3 -0.188048 0.469641 0.475021 11.00000 0.20264 CA 1 -0.145736 0.427586 0.446809 11.00000 0.20264 C 1 -0.091415 0.409174 0.460683 11.00000 0.25330 O 4 -0.068885 0.367311 0.464061 11.00000 0.25330 CB 1 -0.121736 0.431555 0.400347 11.00000 0.25330 CG 1 -0.154974 0.456327 0.373201 11.00000 0.34196 CD 1 -0.120232 0.442915 0.327246 11.00000 0.44328 NE 3 -0.099488 0.478170 0.308618 11.00000 0.56993 CZ 1 -0.046850 0.476774 0.303243 11.00000 0.56993 NH1 3 -0.007384 0.442984 0.315204 11.00000 0.56993 NH2 3 -0.033571 0.511232 0.283929 11.00000 0.56993 RESI 113 ASN N 3 -0.073898 0.440936 0.469768 11.00000 0.20264 CA 1 -0.021270 0.426823 0.481108 11.00000 0.20264 C 1 -0.026724 0.417451 0.525779 11.00000 0.25330 O 4 0.018386 0.390351 0.532759 11.00000 0.25330 CB 1 0.005525 0.463435 0.468833 11.00000 0.25330 CG 1 0.029400 0.461198 0.421708 11.00000 0.34196 OD1 4 0.048014 0.423482 0.398367 11.00000 0.44328 ND2 3 0.031549 0.501096 0.407375 11.00000 0.44328 RESI 114 ARG N 3 -0.077180 0.438810 0.554949 11.00000 0.20264 CA 1 -0.079007 0.436049 0.599752 11.00000 0.20264 C 1 -0.123006 0.419523 0.626573 11.00000 0.25330 O 4 -0.120878 0.409249 0.662147 11.00000 0.25330 CB 1 -0.093361 0.486973 0.618006 11.00000 0.25330 CG 1 -0.050267 0.506079 0.591871 11.00000 0.34196 CD 1 -0.054750 0.548978 0.613386 11.00000 0.44328 NE 3 -0.030049 0.540130 0.647891 11.00000 0.56993 CZ 1 -0.032043 0.579149 0.668117 11.00000 0.56993 NH1 3 -0.015842 0.577437 0.701103 11.00000 0.56993 NH2 3 -0.052384 0.619256 0.651502 11.00000 0.56993 RESI 115 CYS N 3 -0.160313 0.417141 0.609414 11.00000 0.20264 CA 1 -0.206427 0.401697 0.631151 11.00000 0.20264 C 1 -0.202206 0.355629 0.612558 11.00000 0.25330 O 4 -0.210312 0.325081 0.635473 11.00000 0.25330 CB 1 -0.263559 0.440414 0.632326 11.00000 0.25330 SG 5 -0.275766 0.495711 0.660269 11.00000 0.25330 RESI 116 LYS N 3 -0.193013 0.352759 0.571685 11.00000 0.20264 CA 1 -0.190981 0.313525 0.547394 11.00000 0.20264 C 1 -0.150646 0.266933 0.557395 11.00000 0.25330 O 4 -0.100645 0.262020 0.551587 11.00000 0.25330 CB 1 -0.166320 0.315593 0.500089 11.00000 0.25330 CG 1 -0.176104 0.281139 0.473064 11.00000 0.34196 CD 1 -0.149639 0.289015 0.426004 11.00000 0.44328 CE 1 -0.167341 0.261967 0.398424 11.00000 0.56993 NZ 3 -0.149719 0.276757 0.354350 11.00000 0.56993 RESI 117 GLY N 3 -0.173318 0.235715 0.569615 11.00000 0.20264 CA 1 -0.137492 0.188479 0.577842 11.00000 0.20264 C 1 -0.127552 0.188525 0.619691 11.00000 0.25330 O 4 -0.094611 0.150995 0.628875 11.00000 0.25330 RESI 118 THR N 3 -0.152536 0.227902 0.645518 11.00000 0.20264 CA 1 -0.143892 0.228694 0.687750 11.00000 0.20264 C 1 -0.196605 0.224440 0.718724 11.00000 0.25330 O 4 -0.236616 0.223886 0.707585 11.00000 0.25330 CB 1 -0.134833 0.273991 0.698542 11.00000 0.25330 OG1 4 -0.190439 0.314067 0.705203 11.00000 0.31663 CG2 1 -0.088250 0.282059 0.663383 11.00000 0.31663 RESI 119 ASP N 3 -0.197300 0.221054 0.757892 11.00000 0.20264 CA 1 -0.249146 0.218338 0.789041 11.00000 0.20264 C 1 -0.293518 0.268668 0.803481 11.00000 0.25330 O 4 -0.297285 0.289103 0.837050 11.00000 0.25330 CB 1 -0.231129 0.191914 0.824637 11.00000 0.25330 CG 1 -0.283078 0.193070 0.860119 11.00000 0.34196 OD1 4 -0.327439 0.200694 0.851485 11.00000 0.44328 OD2 4 -0.277214 0.187149 0.895488 11.00000 0.44328 RESI 120 VAL N 3 -0.328564 0.286478 0.782037 11.00000 0.20264 CA 1 -0.368423 0.336361 0.789374 11.00000 0.20264 C 1 -0.416065 0.345435 0.830388 11.00000 0.25330 O 4 -0.442467 0.384969 0.850753 11.00000 0.25330 CB 1 -0.388750 0.351789 0.751243 11.00000 0.25330 CG1 1 -0.340890 0.356458 0.714242 11.00000 0.31663 CG2 1 -0.412029 0.319555 0.736924 11.00000 0.31663 RESI 121 GLN N 3 -0.425120 0.307495 0.843582 11.00000 0.20264 CA 1 -0.471413 0.312887 0.883003 11.00000 0.20264 C 1 -0.461297 0.333484 0.919364 11.00000 0.25330 O 4 -0.502209 0.352660 0.951873 11.00000 0.25330 CB 1 -0.478360 0.265961 0.890836 11.00000 0.25330 CG 1 -0.535089 0.268512 0.888015 11.00000 0.34196 CD 1 -0.551224 0.230434 0.910400 11.00000 0.44328 OE1 4 -0.589899 0.239895 0.944052 11.00000 0.44328 NE2 3 -0.519930 0.186955 0.890572 11.00000 0.44328 RESI 122 ALA N 3 -0.408852 0.328697 0.915755 11.00000 0.20264 CA 1 -0.396201 0.348935 0.949001 11.00000 0.20264 C 1 -0.427997 0.402443 0.957915 11.00000 0.25330 O 4 -0.438974 0.421835 0.993487 11.00000 0.25330 CB 1 -0.332060 0.335772 0.938102 11.00000 0.25330 RESI 123 TRP N 3 -0.441647 0.426260 0.927201 11.00000 0.20264 CA 1 -0.472325 0.477789 0.931955 11.00000 0.20264 C 1 -0.534206 0.495505 0.959014 11.00000 0.25330 O 4 -0.560896 0.538244 0.973805 11.00000 0.25330 CB 1 -0.466367 0.494706 0.887439 11.00000 0.25330 CG 1 -0.404843 0.485157 0.864510 11.00000 0.31663 CD1 1 -0.366266 0.449461 0.834804 11.00000 0.31663 CD2 1 -0.376191 0.514098 0.871699 11.00000 0.31663 NE1 3 -0.313872 0.454177 0.822154 11.00000 0.31663 CE2 1 -0.318740 0.492432 0.845535 11.00000 0.31663 CE3 1 -0.393196 0.555236 0.897484 11.00000 0.31663 CZ2 1 -0.280138 0.512587 0.844543 11.00000 0.31663 CZ3 1 -0.354986 0.574953 0.897997 11.00000 0.31663 CH2 1 -0.298454 0.553043 0.871874 11.00000 0.31663 RESI 124 ILE N 3 -0.559175 0.464329 0.965749 11.00000 0.20264 CA 1 -0.619789 0.482791 0.994703 11.00000 0.20264 C 1 -0.624479 0.459863 1.034603 11.00000 0.25330 O 4 -0.672638 0.468547 1.060831 11.00000 0.25330 CB 1 -0.659598 0.478046 0.970601 11.00000 0.25330 CG1 1 -0.639670 0.426257 0.952211 11.00000 0.31663 CG2 1 -0.664643 0.510787 0.935185 11.00000 0.31663 CD1 1 -0.689957 0.418861 0.941339 11.00000 0.31663 RESI 125 ARG N 3 -0.576068 0.429556 1.038690 11.00000 0.20264 CA 1 -0.575688 0.407090 1.077608 11.00000 0.20264 C 1 -0.600464 0.444904 1.114853 11.00000 0.25330 O 4 -0.593095 0.482597 1.113274 11.00000 0.25330 CB 1 -0.517807 0.370609 1.076292 11.00000 0.25330 RESI 126 GLY N 3 -0.632057 0.433331 1.149180 11.00000 0.20264 CA 1 -0.657863 0.463824 1.189087 11.00000 0.20264 C 1 -0.712353 0.504831 1.190731 11.00000 0.25330 O 4 -0.745229 0.527704 1.225629 11.00000 0.25330 RESI 127 CYS N 3 -0.723972 0.514096 1.154835 11.00000 0.20264 CA 1 -0.776641 0.556794 1.156426 11.00000 0.20264 C 1 -0.830433 0.547555 1.171920 11.00000 0.25330 O 4 -0.832784 0.509958 1.160854 11.00000 0.25330 CB 1 -0.772172 0.572877 1.112584 11.00000 0.25330 SG 5 -0.706183 0.582076 1.089828 11.00000 0.25330 RESI 128 ARG N 3 -0.875703 0.585098 1.193450 11.00000 0.20264 CA 1 -0.932622 0.582554 1.208663 11.00000 0.20264 C 1 -0.958718 0.593879 1.173535 11.00000 0.25330 O 4 -0.984337 0.634140 1.166374 11.00000 0.25330 CB 1 -0.969274 0.613410 1.250190 11.00000 0.25330 RESI 129 LEU N 3 -0.948818 0.557168 1.149919 11.00000 0.20264 CA 1 -0.962492 0.543911 1.115531 11.00000 0.20264 C 1 -0.947310 0.489332 1.116327 11.00000 0.25330 OT1 4 -0.937825 0.474152 1.149825 11.00000 0.25330 CB 1 -0.935603 0.555320 1.072893 11.00000 0.25330 CG 1 -0.883287 0.566589 1.060626 11.00000 0.31663 CD1 1 -0.837076 0.536358 1.021049 11.00000 0.31663 CD2 1 -0.900656 0.618085 1.051666 11.00000 0.31663 OT2 4 -0.944757 0.466493 1.085403 11.00000 0.31663 HKLF 4 ** Warning: no match for 167 atoms in DFIX RTAB FLAT CHIV ** Following atoms could not be matched for particular residues for DFIX: CG_5 CG_5 CD_5 CG_68 CG_68 CD_68 CG_73 CG_73 CD_73 CG_125 CG_125 CD_125 CG_128 CG_128 CD_128 CD_5 NE_5 CD_68 NE_68 CD_73 NE_73 CD_125 NE_125 CD_128 NE_128 CZ_5 NE_5 CZ_5 NH1_5 CZ_5 NH2_5 CZ_68 NE_68 CZ_68 NH1_68 CZ_68 NH2_68 CZ_73 NE_73 CZ_73 NH1_73 CZ_73 NH2_73 CZ_125 NE_125 CZ_125 NH1_125 CZ_125 NH2_125 CZ_128 NE_128 CZ_128 NH1_128 CZ_128 NH2_128 CG_5 CG_68 CG_73 CG_125 CG_128 CD_5 CD_68 CD_73 CD_125 CD_128 CG_5 NE_5 CG_68 NE_68 CG_73 NE_73 CG_125 NE_125 CG_128 NE_128 CD_5 CZ_5 CD_68 CZ_68 CD_73 CZ_73 CD_125 CZ_125 CD_128 CZ_128 NE_5 NH1_5 NE_5 NH2_5 NE_68 NH1_68 NE_68 NH2_68 NE_73 NH1_73 NE_73 NH2_73 NE_125 NH1_125 NE_125 NH2_125 NE_128 NH1_128 NE_128 NH2_128 NH1_5 NH2_5 NH1_68 NH2_68 NH1_73 NH2_73 NH1_125 NH2_125 NH1_128 NH2_128 O_129 O_129 Following atoms could not be matched for particular residues for RTAB: CG_5 CG_68 CG_73 CG_125 CG_128 CG_5 CG_68 CG_73 CG_125 CG_128 CG_5 CG_68 CG_73 CG_125 CG_128 CG_5 CG_68 CG_73 CG_125 CG_128 Following atoms could not be matched for particular residues for FLAT: CD_5 NH1_5 NH2_5 NE_5 CZ_5 CD_68 NH1_68 NH2_68 NE_68 CZ_68 CD_73 NH1_73 NH2_73 NE_73 CZ_73 CD_125 NH1_125 NH2_125 NE_125 CZ_125 CD_128 NH1_128 NH2_128 NE_128 CZ_128 Following atoms could not be matched for particular residues for CHIV: CZ_5 CZ_68 CZ_73 CZ_125 CZ_128 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 CA_2 O_2 - C_2 CB_2 - CA_2 CG2_2 CG1_2 CG1_2 - CB_2 CG2_2 - CB_2 N_3 - C_2 CA_3 CA_3 - N_3 CB_3 C_3 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 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 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 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 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 - O_68 N_69 CA_68 O_68 - C_68 CB_68 - CA_68 N_69 - C_68 CA_69 CA_69 - N_69 C_69 CB_69 C_69 - O_69 N_70 CA_69 O_69 - C_69 CB_69 - OG1_69 CG2_69 CA_69 OG1_69 - CB_69 CG2_69 - CB_69 N_70 - C_69 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 - 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 - CA_73 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 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 CB_109 C_109 - O_109 N_110 CA_109 O_109 - C_109 CB_109 - CG2_109 CG1_109 CA_109 CG1_109 - CB_109 CG2_109 - CB_109 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 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 - CA_128 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 35836 Reflections read, of which 21308 rejected 0 =< h =< 17, -18 =< k =< 20, -21 =< l =< 22, Max. 2-theta = 36.00 0 Systematic absence violations 0 Inconsistent equivalents 14528 Unique reflections, of which 0 suppressed R(int) = 0.0000 R(sigma) = 0.0285 Friedel opposites merged Maximum memory for data reduction = 67548 / 147699 ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 613.00 598.00 H 1189.00 0.00 N 193.00 178.00 O 185.00 185.00 S 10.00 10.00 Least-squares cycle 1 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.8102 before cycle 1 for 2997 data and 3887 / 3887 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 3.1154 3.3000 -0.1846 0.0200 BUMP CG_7 CB_47 3.0274 3.3000 -0.2726 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 2.7228 2.8000 -0.0772 0.0200 BUMP O_69 C_70 2.7484 3.0000 -0.2516 0.0200 BUMP CG_45 ND2_77 2.6322 2.8000 -0.1678 0.0200 BUMP O_88 C_89 2.0728 2.7000 -0.6272 0.0200 BUMP NH2_45 ND2_106 2.8900 3.0000 -0.1100 0.0200 BUMP CG1_109 N_110 2.5714 2.8000 -0.2286 0.0200 BUMP CG_79 O_112 3.0995 3.3000 -0.2005 0.0200 BUMP CB_79 CA_113 2.7585 3.3000 -0.5415 0.0200 BUMP CG_79 CA_113 3.0756 3.3000 -0.2244 0.0200 BUMP CB_79 C_113 2.5206 3.3000 -0.7794 0.0200 BUMP CG_79 C_113 2.4103 2.8000 -0.3897 0.0200 BUMP CB_79 O_113 2.2651 2.8000 -0.5349 0.0200 BUMP CG_79 O_113 2.0538 2.5000 -0.4462 0.0200 BUMP O_16 NH1_114 3.2088 3.3000 -0.0912 0.0200 BUMP CD1_111 CB_115 2.6601 3.3000 -0.6399 0.0200 BUMP CD1_78 C_116 2.0668 2.8000 -0.7332 0.0200 BUMP CD1_78 O_116 2.8485 3.0000 -0.1515 0.0200 BUMP NH1_45 CE_116 3.0829 3.3000 -0.2171 0.0200 BUMP CG_77 CE_116 2.4085 3.0000 -0.5915 0.0200 BUMP ND2_77 CE_116 2.7971 3.0000 -0.2029 0.0200 BUMP CG_77 NZ_116 2.3753 2.7000 -0.3247 0.0200 BUMP ND2_77 NZ_116 2.9035 3.0000 -0.0965 0.0200 BUMP CD1_78 N_117 2.5311 3.3000 -0.7689 0.0200 BUMP CD1_78 CA_117 2.3424 2.8000 -0.4576 0.0200 BUMP CB_90 O_117 3.1524 3.3000 -0.1476 0.0200 BUMP CB_82 CG2_118 2.8330 3.3000 -0.4670 0.0200 BUMP CG_87 CB_119 1.9672 2.8000 -0.8328 0.0200 BUMP OD2_87 CB_119 2.3231 2.8000 -0.4769 0.0200 BUMP OD2_87 CG_119 2.0551 2.3000 -0.2449 0.0200 BUMP OD2_87 OD2_119 2.2490 2.8000 -0.5510 0.0200 BUMP O_67 CA_126 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 1.5853 1.5200 0.0653 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 1.6746 0.5000 FLAT O_53 CA_53 N_54 CA_54 1.5989 0.5000 FLAT O_58 CA_58 N_59 CA_59 2.2980 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.5370 0.1000 FLAT CD_114 NH1_114 NH2_114 NE_114 0.6112 0.1000 FLAT CB_28 CE2_28 CZ3_28 CD1_28 etc. 0.3630 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 0.6901 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 2.8245 2.5030 0.3215 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 2.1456 2.5030 -0.3574 0.1000 CHIV CA_105 C_105 CB_105 N_105 0.3060 0.0000 0.3060 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 44. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.376 0.020 0.034 0.000 0.100 0.158 0.376 0.000 0.051 0.000 0.000 GooF = S = 99.999; Restrained GooF = 30.451 for 4019 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79389 Parameter shifts / values: OSF 0.00000/0.16092 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.582 A for NZ_33 Max. dU =-0.183 for ND2_37 Least-squares cycle 2 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7753 before cycle 2 for 3366 data and 3887 / 3887 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 2.3810 2.5000 -0.1190 0.0200 BUMP NZ_1 OE2_7 3.2139 3.3000 -0.0861 0.0200 BUMP CG_7 CB_47 3.1735 3.3000 -0.1265 0.0200 BUMP CD_7 CB_47 2.1659 2.5000 -0.3341 0.0200 BUMP ND2_44 OE1_57 2.9225 3.0000 -0.0775 0.0200 BUMP CB_50 NH1_61 2.8876 3.0000 -0.1124 0.0200 BUMP CG_45 ND2_77 2.7384 2.8000 -0.0616 0.0200 BUMP C_87 OD1_87 2.7205 2.8000 -0.0795 0.0200 BUMP O_88 C_89 2.4044 2.7000 -0.2956 0.0200 BUMP NH2_45 ND2_106 2.7089 2.8000 -0.0911 0.0200 BUMP CG_79 O_112 3.1974 3.3000 -0.1026 0.0200 BUMP CB_79 CA_113 3.0611 3.3000 -0.2389 0.0200 BUMP CG_79 CA_113 3.2332 3.3000 -0.0668 0.0200 BUMP CB_79 C_113 2.9019 3.3000 -0.3981 0.0200 BUMP CG_79 C_113 2.6049 2.8000 -0.1951 0.0200 BUMP CB_79 O_113 2.5602 2.8000 -0.2398 0.0200 BUMP CG_79 O_113 2.3094 2.5000 -0.1906 0.0200 BUMP O_16 NH1_114 2.9617 3.3000 -0.3383 0.0200 BUMP CD1_78 C_116 2.5028 2.8000 -0.2972 0.0200 BUMP CD1_78 O_116 3.2008 3.3000 -0.0992 0.0200 BUMP CG_77 CE_116 2.7199 3.0000 -0.2801 0.0200 BUMP ND2_77 CE_116 2.9050 3.0000 -0.0950 0.0200 BUMP CG_77 NZ_116 2.5617 2.7000 -0.1383 0.0200 BUMP ND2_77 NZ_116 2.9208 3.3000 -0.3792 0.0200 BUMP CD1_78 CA_117 2.5851 2.8000 -0.2149 0.0200 BUMP CB_90 O_117 3.0798 3.3000 -0.2202 0.0200 BUMP CG_87 CB_119 2.4109 2.8000 -0.3891 0.0200 BUMP OD2_87 CB_119 2.6091 2.8000 -0.1909 0.0200 BUMP OD2_87 CG_119 2.5896 2.8000 -0.2104 0.0200 BUMP O_67 CA_126 1.5508 1.4890 0.0618 0.0200 DFIX CE_33 NZ_33 1.5836 1.5210 0.0626 0.0200 DFIX CG_8 CD1_8 2.4935 2.3730 0.1205 0.0400 DANG OG1_89 CG2_89 2.5639 2.4350 0.1289 0.0400 DANG C_116 CA_117 2.6380 2.5040 0.1340 0.0400 DANG CD1_8 CD2_8 1.9539 0.5000 FLAT O_62 CA_62 N_63 CA_63 0.3488 0.1000 FLAT CB_111 CE2_111 CZ3_111 CG_111 0.3238 0.1000 FLAT CB_123 CE2_123 CZ3_123 NE1_123 Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 55. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.162 0.013 0.022 0.000 0.051 0.084 0.276 0.000 0.038 0.000 0.000 GooF = S = 99.999; Restrained GooF = 15.988 for 4030 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79532 Parameter shifts / values: OSF 0.00091/0.16183 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.441 A for NH1_45 Max. dU =-0.168 for CG1_2 Least-squares cycle 3 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7492 before cycle 3 for 3848 data and 3887 / 3887 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 2.4306 2.5000 -0.0694 0.0200 BUMP NZ_1 OE2_7 2.3917 2.5000 -0.1083 0.0200 BUMP N_1 OG1_40 3.1904 3.3000 -0.1096 0.0200 BUMP C_42 CG2_43 2.3125 2.5000 -0.1875 0.0200 BUMP ND2_44 OE1_57 2.8584 3.0000 -0.1416 0.0200 BUMP CB_61 NH1_61 2.7311 2.8000 -0.0689 0.0200 BUMP O_73 C_74 2.6339 2.7000 -0.0661 0.0200 BUMP NH1_45 ND2_77 2.6609 2.8000 -0.1391 0.0200 BUMP O_78 CG2_78 2.6385 2.7000 -0.0615 0.0200 BUMP NH2_45 ND2_106 3.1666 3.3000 -0.1334 0.0200 BUMP CG_79 C_113 3.1761 3.3000 -0.1239 0.0200 BUMP CD1_78 C_116 3.2091 3.3000 -0.0909 0.0200 BUMP CD1_78 CA_117 2.7201 2.8000 -0.0799 0.0200 BUMP OD2_87 CB_119 1.4787 1.4170 0.0617 0.0200 DFIX CB_72 OG_72 1.6289 1.5200 0.1089 0.0200 DFIX CD_97 CE_97 1.5978 1.5210 0.0768 0.0200 DFIX CG_8 CD1_8 1.5858 1.5210 0.0648 0.0200 DFIX CG_17 CD1_17 2.6173 2.4350 0.1823 0.0400 DANG C_116 CA_117 2.6409 2.5040 0.1369 0.0400 DANG CD1_8 CD2_8 1.6320 0.5000 FLAT O_62 CA_62 N_63 CA_63 1.9074 0.5000 FLAT O_116 CA_116 N_117 CA_117 Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 59. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.059 0.011 0.017 0.000 0.035 0.045 0.261 0.000 0.044 0.000 0.000 GooF = S = 99.999; Restrained GooF = 11.107 for 4034 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79584 Parameter shifts / values: OSF -0.00055/0.16127 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.402 A for CE_97 Max. dU = 0.126 for CH2_62 Least-squares cycle 4 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7333 before cycle 4 for 4391 data and 3887 / 3887 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 2.4384 2.5000 -0.0616 0.0200 BUMP N_1 OG1_40 2.9321 3.0000 -0.0679 0.0200 BUMP CB_61 NH1_61 2.7240 2.8000 -0.0760 0.0200 BUMP O_78 CG2_78 2.7293 2.8000 -0.0707 0.0200 BUMP C_87 OD1_87 3.1275 3.3000 -0.1725 0.0200 BUMP CD1_58 CB_94 3.0480 3.3000 -0.2520 0.0200 BUMP CD1_58 SG_94 1.4870 1.4170 0.0700 0.0200 DFIX CB_72 OG_72 1.6747 1.5200 0.1547 0.0200 DFIX CD_97 CE_97 1.5891 0.5000 FLAT O_62 CA_62 N_63 CA_63 1.5777 0.5000 FLAT O_78 CA_78 N_79 CA_79 Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 54. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.051 0.009 0.014 0.000 0.025 0.026 0.255 0.000 0.050 0.000 0.000 GooF = S = 27.554; Restrained GooF = 10.153 for 4029 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 99 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79519 Parameter shifts / values: OSF -0.00066/0.16061 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.398 A for OG_72 Max. dU = 0.128 for OD2_101 Least-squares cycle 5 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7196 before cycle 5 for 5060 data and 3887 / 3887 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 3.0868 3.3000 -0.2132 0.0200 BUMP CG_7 CB_47 3.2282 3.3000 -0.0718 0.0200 BUMP CD_7 CB_47 2.6414 2.8000 -0.1586 0.0200 BUMP CG_7 OG1_47 2.8886 3.0000 -0.1114 0.0200 BUMP CG_45 ND2_77 3.2380 3.3000 -0.0620 0.0200 BUMP CD1_58 CB_94 3.2026 3.3000 -0.0974 0.0200 BUMP CD1_58 SG_94 3.2341 3.3000 -0.0659 0.0200 BUMP CB_82 CG2_118 1.5061 1.4170 0.0891 0.0200 DFIX CB_72 OG_72 1.5901 1.5200 0.0701 0.0200 DFIX CD_97 CE_97 Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 48. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.050 0.007 0.012 0.000 0.024 0.023 0.245 0.000 0.056 0.000 0.000 GooF = S = 18.566; Restrained GooF = 9.503 for 4023 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79441 Parameter shifts / values: OSF -0.00027/0.16034 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.418 A for NH1_14 Max. dU =-0.115 for ND2_93 Least-squares cycle 6 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7150 before cycle 6 for 5861 data and 3887 / 3887 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 2.7086 3.0000 -0.2914 0.0200 BUMP NH1_14 CE1_15 2.2271 2.3000 -0.0729 0.0200 BUMP OE2_7 O_47 3.1905 3.3000 -0.1095 0.0200 BUMP CG_7 CB_47 2.7222 2.8000 -0.0778 0.0200 BUMP CG_7 OG1_47 2.6936 2.8000 -0.1064 0.0200 BUMP CD_45 OG1_51 3.2017 3.3000 -0.0983 0.0200 BUMP CE2_20 CG1_99 2.9330 3.0000 -0.0670 0.0200 BUMP C_105 N_107 1.5154 0.5000 FLAT O_62 CA_62 N_63 CA_63 Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 46. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.056 0.006 0.012 0.000 0.019 0.026 0.247 0.000 0.061 0.000 0.000 GooF = S = 15.364; Restrained GooF = 9.452 for 4021 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79415 Parameter shifts / values: OSF -0.00051/0.15983 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.391 A for ND2_103 Max. dU = 0.091 for O_100 Least-squares cycle 7 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7119 before cycle 7 for 6819 data and 3887 / 3887 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 2.8972 3.0000 -0.1028 0.0200 BUMP NH1_14 CE1_15 3.1203 3.2000 -0.0797 0.0200 BUMP SG_30 CE1_34 3.1650 3.3000 -0.1350 0.0200 BUMP C_42 CG2_43 2.7165 2.8000 -0.0835 0.0200 BUMP O_74 CG_74 2.7069 2.8000 -0.0931 0.0200 BUMP C_87 OD1_87 3.2348 3.3000 -0.0652 0.0200 BUMP CE1_23 CG_105 Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 46. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.041 0.005 0.013 0.000 0.019 0.023 0.249 0.000 0.065 0.000 0.000 GooF = S = 13.581; Restrained GooF = 9.277 for 4021 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79415 Parameter shifts / values: OSF -0.00105/0.15878 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.394 A for CG_121 Max. dU = 0.115 for OG1_47 Least-squares cycle 8 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7100 before cycle 8 for 8014 data and 3887 / 3887 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 3.2152 3.3000 -0.0848 0.0200 BUMP C_33 CD_33 3.2382 3.3000 -0.0618 0.0200 BUMP C_42 CG2_43 2.8228 3.0000 -0.1772 0.0200 BUMP CG_45 ND2_77 Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 52. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.034 0.005 0.013 0.000 0.024 0.020 0.249 0.000 0.067 0.000 0.000 GooF = S = 12.435; Restrained GooF = 9.234 for 4027 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79493 Parameter shifts / values: OSF -0.00232/0.15646 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.445 A for CG_121 Max. dU =-0.111 for NH1_61 Least-squares cycle 9 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7108 before cycle 9 for 9523 data and 3887 / 3887 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 3.2342 3.3000 -0.0658 0.0200 BUMP CG_7 CB_47 2.7054 2.8000 -0.0946 0.0200 BUMP CD_45 OG1_51 2.9355 3.0000 -0.0645 0.0200 BUMP CG_45 ND2_77 1.6132 1.5200 0.0932 0.0200 DFIX CB_121 CG_121 Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 44. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.024 0.006 0.014 0.000 0.021 0.022 0.255 0.000 0.069 0.000 0.000 GooF = S = 11.652; Restrained GooF = 9.214 for 4019 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79389 Parameter shifts / values: OSF -0.00225/0.15421 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.398 A for NH1_21 Max. dU =-0.097 for NZ_13 Least-squares cycle 10 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7122 before cycle 10 for 11431 data and 3887 / 3887 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 2.8125 3.0000 -0.1875 0.0200 BUMP NH1_14 CE1_15 2.7657 3.0000 -0.2343 0.0200 BUMP CG_21 NH1_21 2.1945 2.3000 -0.1055 0.0200 BUMP OE2_7 O_47 2.4373 2.5000 -0.0627 0.0200 BUMP O_16 NH2_114 Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 37. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.055 0.005 0.014 0.000 0.020 0.023 0.266 0.000 0.069 0.000 0.000 GooF = S = 11.025; Restrained GooF = 9.256 for 4012 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79298 Parameter shifts / values: OSF -0.00125/0.15296 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.390 A for OD1_103 Max. dU = 0.098 for OD1_101 Least-squares cycle 11 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.7129 before cycle 11 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 2.8767 3.0000 -0.1233 0.0200 BUMP CG_21 NH1_21 2.3788 2.5000 -0.1212 0.0200 BUMP N_48 OD1_48 1.5136 0.5000 FLAT O_78 CA_78 N_79 CA_79 Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 40. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.034 0.005 0.015 0.000 0.020 0.023 0.274 0.000 0.068 0.000 0.000 GooF = S = 10.529; Restrained GooF = 9.133 for 4015 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 98 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79337 Parameter shifts / values: OSF -0.00087/0.15209 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.260 A for ND2_103 Max. dU =-0.097 for NH1_21 Least-squares cycle 12 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6954 before cycle 12 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 2.4357 2.5000 -0.0643 0.0200 BUMP N_48 OD1_48 2.8164 3.0000 -0.1836 0.0200 BUMP CG_45 ND2_77 Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 42. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.032 0.005 0.017 0.000 0.024 0.026 0.285 0.000 0.067 0.000 0.000 GooF = S = 9.992; Restrained GooF = 8.675 for 4017 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 94 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79363 Parameter shifts / values: OSF 0.00066/0.15275 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.233 A for O_67 Max. dU =-0.067 for OD2_87 Least-squares cycle 13 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6835 before cycle 13 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 2.9272 3.0000 -0.0728 0.0200 BUMP CG_45 ND2_77 1.5187 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 37. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.019 0.005 0.018 0.000 0.023 0.028 0.297 0.000 0.067 0.000 0.000 GooF = S = 9.721; Restrained GooF = 8.430 for 4012 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79298 Parameter shifts / values: OSF 0.00049/0.15325 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.373 A for O_67 Max. dU =-0.084 for O_67 Least-squares cycle 14 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6747 before cycle 14 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 2.7358 2.8000 -0.0642 0.0200 BUMP O_67 CA_126 1.5592 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 35. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.014 0.005 0.018 0.000 0.024 0.029 0.305 0.000 0.067 0.000 0.000 GooF = S = 9.537; Restrained GooF = 8.276 for 4010 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79272 Parameter shifts / values: OSF 0.00012/0.15337 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.282 A for O_103 Max. dU =-0.079 for O_67 Least-squares cycle 15 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6676 before cycle 15 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 2.9032 3.0000 -0.0968 0.0200 BUMP CG_45 NH1_45 2.7318 2.8000 -0.0682 0.0200 BUMP O_69 C_70 2.8829 3.0000 -0.1171 0.0200 BUMP CG_45 ND2_77 1.6362 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 36. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.029 0.005 0.019 0.000 0.024 0.029 0.315 0.000 0.067 0.000 0.000 GooF = S = 9.396; Restrained GooF = 8.178 for 4011 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79285 Parameter shifts / values: OSF -0.00019/0.15318 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.299 A for O_103 Max. dU =-0.054 for O_103 Least-squares cycle 16 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6616 before cycle 16 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 1.6901 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 43. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.015 0.005 0.019 0.000 0.025 0.030 0.321 0.000 0.067 0.000 0.000 GooF = S = 9.273; Restrained GooF = 8.061 for 4018 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79376 Parameter shifts / values: OSF -0.00039/0.15279 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.295 A for OD1_103 Max. dU =-0.096 for O_103 Least-squares cycle 17 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6566 before cycle 17 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 1.7249 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 38. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.007 0.005 0.019 0.000 0.025 0.031 0.328 0.000 0.068 0.000 0.000 GooF = S = 9.168; Restrained GooF = 7.971 for 4013 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00006 Maximum memory (B) = 79311 Parameter shifts / values: OSF -0.00052/0.15227 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.342 A for OD1_103 Max. dU =-0.083 for O_103 Least-squares cycle 18 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6517 before cycle 18 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 2.7475 3.0000 -0.2525 0.0200 BUMP CG_45 NH1_45 2.8246 3.0000 -0.1754 0.0200 BUMP CG_45 ND2_77 1.7427 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 40. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.049 0.006 0.020 0.000 0.026 0.032 0.332 0.000 0.068 0.000 0.000 GooF = S = 9.065; Restrained GooF = 7.952 for 4015 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00001 Maximum memory (B) = 79337 Parameter shifts / values: OSF -0.00056/0.15171 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.327 A for OD1_103 Max. dU =-0.064 for NH2_45 Least-squares cycle 19 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6478 before cycle 19 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 2.8734 3.0000 -0.1266 0.0200 BUMP CG_45 NH1_45 2.6861 2.8000 -0.1139 0.0200 BUMP O_69 C_70 2.9058 3.0000 -0.0942 0.0200 BUMP CG_45 ND2_77 1.7667 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 39. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.032 0.006 0.020 0.000 0.027 0.033 0.338 0.000 0.068 0.000 0.000 GooF = S = 8.985; Restrained GooF = 7.850 for 4014 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00003 Maximum memory (B) = 79324 Parameter shifts / values: OSF -0.00062/0.15109 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.368 A for ND2_103 Max. dU =-0.062 for O_70 Least-squares cycle 20 Maximum vector length = 200 Memory required = 77261 / 1575861 wR2 = 0.6443 before cycle 20 for 13818 data and 3887 / 3887 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 1.7843 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 34. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.013 0.006 0.021 0.000 0.026 0.033 0.343 0.000 0.069 0.000 0.000 GooF = S = 8.911; Restrained GooF = 7.770 for 4009 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Conjugate gradient solution of sparse normal equations 100 Iterations Ratio of residuals = 0.00002 Maximum memory (B) = 79259 Parameter shifts / values: OSF -0.00065/0.15045 SWAT 1 0.00000/0.21818 SWAT 2 0.00000/675.61041 Max. shift = 0.354 A for ND2_103 Max. dU =-0.047 for NH2_45 P1 lysozyme after mol rep ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq N_1 -0.75669 1.17250 0.92392 1.00000 0.17028 CA_1 -0.76428 1.14627 0.96031 1.00000 0.12069 C_1 -0.71464 1.09846 0.95105 1.00000 0.12756 O_1 -0.69037 1.07607 0.91590 1.00000 0.11949 CB_1 -0.82101 1.14020 0.97202 1.00000 0.14375 CG_1 -0.82659 1.10205 1.00021 1.00000 0.14456 CD_1 -0.88165 1.09547 1.00325 1.00000 0.17224 CE_1 -0.89028 1.05847 1.03167 1.00000 0.11477 NZ_1 -0.94740 1.05659 1.03889 1.00000 0.28619 N_2 -0.69864 1.08161 0.98391 1.00000 0.13459 CA_2 -0.65366 1.03447 0.97701 1.00000 0.11528 C_2 -0.67995 1.00140 0.99998 1.00000 0.09172 O_2 -0.69789 1.00642 1.03863 1.00000 0.04705 CB_2 -0.60512 1.03665 0.99145 1.00000 0.08719 CG1_2 -0.55279 0.99098 0.97585 1.00000 0.12292 CG2_2 -0.59242 1.07963 0.97608 1.00000 0.06733 N_3 -0.68363 0.96854 0.97673 1.00000 0.08425 CA_3 -0.70855 0.93555 0.99495 1.00000 0.09170 C_3 -0.66965 0.89725 1.01381 1.00000 0.07713 O_3 -0.61729 0.88114 0.99838 1.00000 0.08010 CB_3 -0.72072 0.91023 0.96196 1.00000 0.09595 CG_3 -0.77795 0.93870 0.95583 1.00000 0.18137 CD1_3 -0.82523 0.92853 0.97519 1.00000 0.19249 CD2_3 -0.78334 0.97519 0.93089 1.00000 0.14030 CE1_3 -0.87717 0.95434 0.96944 1.00000 0.15232 CE2_3 -0.83512 1.00139 0.92497 1.00000 0.07190 CZ_3 -0.88235 0.99092 0.94455 1.00000 0.11882 N_4 -0.69750 0.88281 1.04767 1.00000 0.09916 CA_4 -0.66962 0.83847 1.06256 1.00000 0.16412 C_4 -0.66773 0.79798 1.03568 1.00000 0.13126 O_4 -0.70306 0.80423 1.01716 1.00000 0.07224 N_5 -0.62659 0.75624 1.03331 1.00000 0.13872 CA_5 -0.61854 0.71496 1.00770 1.00000 0.15125 C_5 -0.67235 0.70463 1.01834 1.00000 0.12867 O_5 -0.68688 0.69307 0.98998 1.00000 0.12165 CB_5 -0.56908 0.67175 1.01309 1.00000 0.28540 N_6 -0.70319 0.70892 1.05867 1.00000 0.03211 CA_6 -0.75199 0.69518 1.07000 1.00000 0.08917 C_6 -0.80558 0.73481 1.06677 1.00000 0.09549 O_6 -0.84215 0.72791 1.05567 1.00000 0.07476 CB_6 -0.76362 0.68321 1.11502 1.00000 0.08846 SG_6 -0.71091 0.62790 1.12053 1.00000 0.11716 N_7 -0.80789 0.77710 1.07711 1.00000 0.08842 CA_7 -0.85380 0.82008 1.07393 1.00000 0.04713 C_7 -0.85509 0.82114 1.02911 1.00000 0.06197 O_7 -0.89960 0.83143 1.01993 1.00000 0.07891 CB_7 -0.84546 0.86293 1.08920 1.00000 0.11099 CG_7 -0.89145 0.90904 1.08633 1.00000 0.16527 CD_7 -0.87905 0.95276 1.08808 1.00000 0.24219 OE1_7 -0.82916 0.95031 1.08127 1.00000 0.13050 OE2_7 -0.92285 0.99029 1.09661 1.00000 0.18680 N_8 -0.80416 0.80958 0.99928 1.00000 0.02474 CA_8 -0.79968 0.80800 0.95518 1.00000 0.01358 C_8 -0.81130 0.76707 0.94133 1.00000 0.07376 O_8 -0.84063 0.77266 0.91813 1.00000 0.09922 CB_8 -0.73926 0.80266 0.92861 1.00000 0.04696 CG_8 -0.73100 0.79777 0.88116 1.00000 0.11755 CD1_8 -0.77069 0.84308 0.87013 1.00000 0.10346 CD2_8 -0.66875 0.78446 0.85651 1.00000 0.08444 N_9 -0.78787 0.72580 0.95509 1.00000 0.04203 CA_9 -0.79919 0.68553 0.94480 1.00000 0.07275 C_9 -0.86392 0.69935 0.95861 1.00000 0.10927 O_9 -0.88391 0.68753 0.93434 1.00000 0.02293 CB_9 -0.77317 0.64285 0.96581 1.00000 0.05873 N_10 -0.89312 0.72359 0.99656 1.00000 0.06663 CA_10 -0.95544 0.73536 1.01148 1.00000 0.04289 C_10 -0.98530 0.76961 0.98496 1.00000 0.11030 O_10 -1.02413 0.76542 0.97456 1.00000 0.07307 CB_10 -0.98038 0.75326 1.05773 1.00000 0.06324 N_11 -0.96760 0.80389 0.97280 1.00000 0.10102 CA_11 -0.99134 0.83678 0.94536 1.00000 0.12886 C_11 -0.98206 0.81271 0.90312 1.00000 0.07875 O_11 -1.02048 0.82336 0.88730 1.00000 0.13827 CB_11 -0.96421 0.87286 0.93864 1.00000 0.09261 N_12 -0.92972 0.78132 0.88420 1.00000 0.01903 CA_12 -0.91389 0.75735 0.84265 1.00000 0.02864 C_12 -0.94652 0.72553 0.84413 1.00000 0.10585 O_12 -0.96103 0.72023 0.81358 1.00000 0.09743 CB_12 -0.84950 0.72781 0.82589 1.00000 0.04569 CG_12 -0.81241 0.75517 0.80721 1.00000 0.07829 SD_12 -0.73818 0.71926 0.79967 1.00000 0.07634 CE_12 -0.70371 0.75013 0.76315 1.00000 0.16992 N_13 -0.95580 0.70526 0.87944 1.00000 0.07557 CA_13 -0.98690 0.67418 0.88519 1.00000 0.06537 C_13 -1.04845 0.70301 0.88715 1.00000 0.06984 O_13 -1.07340 0.68800 0.86919 1.00000 0.09992 CB_13 -0.98577 0.65061 0.92526 1.00000 0.08902 CG_13 -1.00388 0.60921 0.92980 1.00000 0.10488 CD_13 -1.00523 0.58954 0.97139 1.00000 0.19554 CE_13 -1.02171 0.54712 0.97412 1.00000 0.35367 NZ_13 -0.97242 0.50245 0.95329 1.00000 0.49600 N_14 -1.07127 0.74520 0.90953 1.00000 0.07331 CA_14 -1.12988 0.77693 0.91482 1.00000 0.07405 C_14 -1.13498 0.79169 0.87223 1.00000 0.10566 O_14 -1.17859 0.79977 0.86300 1.00000 0.17733 CB_14 -1.14937 0.82089 0.94507 1.00000 0.06251 CG_14 -1.21097 0.85477 0.95365 1.00000 0.28614 CD_14 -1.22157 0.90468 0.96903 1.00000 0.32553 NE_14 -1.27440 0.93870 0.96396 1.00000 0.40850 CZ_14 -1.27911 0.97469 0.94126 1.00000 0.45219 NH1_14 -1.23361 0.98327 0.92002 1.00000 0.46792 NH2_14 -1.33028 1.00264 0.93971 1.00000 0.47220 N_15 -1.08851 0.79577 0.84608 1.00000 0.09521 CA_15 -1.08945 0.81105 0.80496 1.00000 0.13324 C_15 -1.07199 0.76991 0.77193 1.00000 0.14450 O_15 -1.06868 0.77858 0.73563 1.00000 0.09397 CB_15 -1.05093 0.83842 0.79031 1.00000 0.11204 CG_15 -1.08011 0.88887 0.80941 1.00000 0.14595 ND1_15 -1.08943 0.90229 0.85055 1.00000 0.17963 CD2_15 -1.10281 0.92931 0.79283 1.00000 0.18078 CE1_15 -1.11596 0.94853 0.85883 1.00000 0.20508 NE2_15 -1.12455 0.96588 0.82436 1.00000 0.18399 N_16 -1.06207 0.72722 0.78389 1.00000 0.13757 CA_16 -1.05327 0.68596 0.75855 1.00000 0.15836 C_16 -0.99350 0.65545 0.73156 1.00000 0.16928 O_16 -0.98547 0.63453 0.69760 1.00000 0.17992 N_17 -0.95025 0.65170 0.74550 1.00000 0.13808 CA_17 -0.89123 0.62559 0.72018 1.00000 0.01867 C_17 -0.86486 0.57566 0.73151 1.00000 0.09192 O_17 -0.81906 0.54767 0.70697 1.00000 0.06393 CB_17 -0.85431 0.65213 0.72447 1.00000 0.05646 CG_17 -0.85884 0.69584 0.70215 1.00000 0.02042 CD1_17 -0.81709 0.71605 0.70859 1.00000 0.02875 CD2_17 -0.84679 0.68526 0.65536 1.00000 0.05283 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0.44703 0.23414 1.00000 0.56094 C_103 -0.40571 0.43973 0.27948 1.00000 0.47643 O_103 -0.38588 0.40142 0.29237 1.00000 0.33198 CB_103 -0.33941 0.47224 0.23212 1.00000 0.62099 CG_103 -0.27885 0.44479 0.20368 1.00000 0.67266 OD1_103 -0.24514 0.41072 0.21586 1.00000 0.72447 ND2_103 -0.26394 0.45991 0.16473 1.00000 0.71237 N_104 -0.44992 0.47686 0.30289 1.00000 0.36921 CA_104 -0.47859 0.47790 0.34701 1.00000 0.29580 C_104 -0.46443 0.50782 0.37398 1.00000 0.21737 O_104 -0.46092 0.54515 0.36308 1.00000 0.16288 N_105 -0.45500 0.49046 0.40881 1.00000 0.16049 CA_105 -0.44276 0.51635 0.43847 1.00000 0.12855 C_105 -0.38160 0.51314 0.42037 1.00000 0.07216 O_105 -0.36267 0.53558 0.43742 1.00000 0.06217 CB_105 -0.45350 0.49869 0.48150 1.00000 0.14682 CG_105 -0.51608 0.51801 0.50884 1.00000 0.17127 SD_105 -0.52441 0.51795 0.56428 1.00000 0.07388 CE_105 -0.51261 0.56996 0.57382 1.00000 0.10605 N_106 -0.35030 0.48551 0.38464 1.00000 0.09713 CA_106 -0.29481 0.48423 0.35931 1.00000 0.18476 C_106 -0.29834 0.53318 0.34799 1.00000 0.20645 O_106 -0.25532 0.54219 0.33980 1.00000 0.17478 CB_106 -0.27153 0.45009 0.31937 1.00000 0.18298 CG_106 -0.24376 0.39892 0.32617 1.00000 0.28892 OD1_106 -0.20845 0.38552 0.34521 1.00000 0.20305 ND2_106 -0.26007 0.36919 0.31000 1.00000 0.41458 N_107 -0.34876 0.56436 0.34739 1.00000 0.12915 CA_107 -0.35891 0.61340 0.34110 1.00000 0.14457 C_107 -0.34222 0.63627 0.37219 1.00000 0.05096 O_107 -0.32630 0.66867 0.36146 1.00000 0.06848 CB_107 -0.42107 0.64118 0.34438 1.00000 0.19738 N_108 -0.34446 0.62043 0.40919 1.00000 0.07488 CA_108 -0.33135 0.64205 0.44110 1.00000 0.13540 C_108 -0.27032 0.61408 0.44033 1.00000 0.09019 O_108 -0.25628 0.57392 0.45131 1.00000 0.15622 CB_108 -0.37273 0.64561 0.48500 1.00000 0.05642 CG_108 -0.43059 0.68452 0.49184 1.00000 0.05016 CD1_108 -0.44724 0.73082 0.50551 1.00000 0.14522 CD2_108 -0.47879 0.67979 0.48499 1.00000 0.04783 NE1_108 -0.50327 0.75533 0.50770 1.00000 0.06203 CE2_108 -0.52360 0.72489 0.49536 1.00000 0.10441 CE3_108 -0.48772 0.64141 0.47125 1.00000 0.11499 CZ2_108 -0.57739 0.73335 0.49243 1.00000 0.12383 CZ3_108 -0.54127 0.64966 0.46831 1.00000 0.10057 CH2_108 -0.58459 0.69507 0.47887 1.00000 0.06926 N_109 -0.23431 0.63567 0.42710 1.00000 0.10623 CA_109 -0.17381 0.60940 0.42146 1.00000 0.09539 C_109 -0.16304 0.59175 0.46199 1.00000 0.14778 O_109 -0.12542 0.55337 0.46191 1.00000 0.16551 CB_109 -0.13711 0.63820 0.40499 1.00000 0.19125 CG1_109 -0.16287 0.68647 0.42987 1.00000 0.45261 CG2_109 -0.07742 0.60931 0.40697 1.00000 0.09095 N_110 -0.19692 0.62013 0.49701 1.00000 0.14152 CA_110 -0.18875 0.60711 0.53723 1.00000 0.13049 C_110 -0.20559 0.56573 0.54977 1.00000 0.16057 O_110 -0.18254 0.53495 0.56970 1.00000 0.10676 CB_110 -0.22343 0.64918 0.57064 1.00000 0.12104 N_111 -0.24869 0.56574 0.53741 1.00000 0.06429 CA_111 -0.26601 0.52610 0.54636 1.00000 0.14460 C_111 -0.21873 0.48098 0.52028 1.00000 0.11522 O_111 -0.20665 0.44261 0.53444 1.00000 0.16831 CB_111 -0.32229 0.53436 0.53821 1.00000 0.09028 CG_111 -0.33712 0.49184 0.54616 1.00000 0.05623 CD1_111 -0.36564 0.48376 0.58482 1.00000 0.04587 CD2_111 -0.32533 0.45361 0.51656 1.00000 0.06714 NE1_111 -0.37192 0.44181 0.58068 1.00000 0.02350 CE2_111 -0.34781 0.42286 0.53956 1.00000 0.01477 CE3_111 -0.29765 0.44296 0.47300 1.00000 0.03822 CZ2_111 -0.34355 0.38123 0.52005 1.00000 0.07042 CZ3_111 -0.29366 0.40142 0.45406 1.00000 0.11722 CH2_111 -0.31660 0.37155 0.47778 1.00000 0.08687 N_112 -0.19248 0.48514 0.48114 1.00000 0.07669 CA_112 -0.15050 0.44446 0.45175 1.00000 0.16387 C_112 -0.09529 0.42413 0.46261 1.00000 0.13133 O_112 -0.06266 0.38240 0.45233 1.00000 0.12262 CB_112 -0.13808 0.45871 0.40714 1.00000 0.20027 CG_112 -0.17638 0.45189 0.38444 1.00000 0.20680 CD_112 -0.14960 0.44530 0.33709 1.00000 0.21656 NE_112 -0.11810 0.47527 0.32235 1.00000 0.25575 CZ_112 -0.06158 0.46052 0.30807 1.00000 0.25326 NH1_112 -0.02889 0.41534 0.30628 1.00000 0.28209 NH2_112 -0.03706 0.49077 0.29527 1.00000 0.40628 N_113 -0.08538 0.45476 0.48353 1.00000 0.16393 CA_113 -0.03075 0.44031 0.49127 1.00000 0.21529 C_113 -0.03366 0.43616 0.53684 1.00000 0.23995 O_113 0.01202 0.42017 0.54482 1.00000 0.27149 CB_113 -0.00279 0.47499 0.47423 1.00000 0.19041 CG_113 0.02030 0.46738 0.42686 1.00000 0.10883 OD1_113 0.05069 0.42738 0.40840 1.00000 0.24370 ND2_113 0.00552 0.50583 0.40762 1.00000 0.18332 N_114 -0.08442 0.44910 0.56607 1.00000 0.17564 CA_114 -0.08642 0.44266 0.60957 1.00000 0.20500 C_114 -0.12706 0.41859 0.62971 1.00000 0.23716 O_114 -0.12147 0.39671 0.66017 1.00000 0.24130 CB_114 -0.10353 0.48941 0.63539 1.00000 0.31195 CG_114 -0.09287 0.52866 0.61166 1.00000 0.34512 CD_114 -0.03827 0.53375 0.61043 1.00000 0.31860 NE_114 -0.01977 0.52196 0.64710 1.00000 0.31669 CZ_114 -0.02232 0.55243 0.67595 1.00000 0.25150 NH1_114 -0.00381 0.53707 0.70815 1.00000 0.21950 NH2_114 -0.04355 0.59863 0.67335 1.00000 0.15249 N_115 -0.16756 0.42243 0.61282 1.00000 0.14066 CA_115 -0.21214 0.40543 0.63269 1.00000 0.09001 C_115 -0.20671 0.36036 0.61038 1.00000 0.14091 O_115 -0.22002 0.33098 0.63139 1.00000 0.15474 CB_115 -0.27145 0.44344 0.63640 1.00000 0.21594 SG_115 -0.28503 0.49879 0.66365 1.00000 0.07441 N_116 -0.18857 0.35616 0.56886 1.00000 0.15410 CA_116 -0.18403 0.31522 0.54461 1.00000 0.13799 C_116 -0.14843 0.26961 0.55852 1.00000 0.10079 O_116 -0.10132 0.26361 0.56146 1.00000 0.11628 CB_116 -0.15788 0.31640 0.49786 1.00000 0.14015 CG_116 -0.18024 0.29563 0.46967 1.00000 0.12343 CD_116 -0.15741 0.30507 0.42436 1.00000 0.16575 CE_116 -0.13878 0.26056 0.39504 1.00000 0.18142 NZ_116 -0.14146 0.27138 0.35221 1.00000 0.33887 N_117 -0.17231 0.23844 0.56687 1.00000 0.11473 CA_117 -0.14684 0.19197 0.57869 1.00000 0.07850 C_117 -0.13871 0.19029 0.62126 1.00000 0.09479 O_117 -0.11060 0.15265 0.63216 1.00000 0.13351 N_118 -0.16382 0.23099 0.64631 1.00000 0.06125 CA_118 -0.16080 0.22938 0.68905 1.00000 0.06453 C_118 -0.21545 0.22765 0.71928 1.00000 0.09008 O_118 -0.25622 0.23201 0.70733 1.00000 0.15004 CB_118 -0.15038 0.27127 0.70400 1.00000 0.07691 OG1_118 -0.19771 0.31404 0.70529 1.00000 0.14595 CG2_118 -0.09681 0.27389 0.67324 1.00000 0.13103 N_119 -0.21605 0.22080 0.75860 1.00000 0.12963 CA_119 -0.26944 0.22463 0.79034 1.00000 0.18023 C_119 -0.31208 0.27583 0.80162 1.00000 0.18315 O_119 -0.31713 0.29915 0.83329 1.00000 0.13168 CB_119 -0.25895 0.20414 0.83010 1.00000 0.11166 CG_119 -0.31323 0.20439 0.86200 1.00000 0.19925 OD1_119 -0.35688 0.21359 0.85143 1.00000 0.23186 OD2_119 -0.31236 0.19533 0.89809 1.00000 0.16288 N_120 -0.34340 0.29383 0.77664 1.00000 0.10804 CA_120 -0.38069 0.34424 0.78444 1.00000 0.10858 C_120 -0.43233 0.35593 0.82354 1.00000 0.12405 O_120 -0.45799 0.39616 0.84229 1.00000 0.14122 CB_120 -0.40141 0.36253 0.74695 1.00000 0.22888 CG1_120 -0.35085 0.36317 0.71105 1.00000 0.09629 CG2_120 -0.42957 0.33362 0.73306 1.00000 0.08704 N_121 -0.44739 0.32051 0.83668 1.00000 0.14526 CA_121 -0.49366 0.32721 0.87583 1.00000 0.13243 C_121 -0.48176 0.34464 0.91269 1.00000 0.09397 O_121 -0.52064 0.36564 0.94526 1.00000 0.08768 CB_121 -0.50187 0.28087 0.88217 1.00000 0.36721 CG_121 -0.55218 0.28270 0.91916 1.00000 0.39165 CD_121 -0.55252 0.23394 0.92632 1.00000 0.43587 OE1_121 -0.58936 0.22293 0.91938 1.00000 0.32639 NE2_121 -0.51112 0.20511 0.93999 1.00000 0.23657 N_122 -0.42808 0.33708 0.91018 1.00000 0.10096 CA_122 -0.41920 0.35385 0.94677 1.00000 0.18943 C_122 -0.44814 0.40749 0.95535 1.00000 0.10892 O_122 -0.45898 0.42569 0.99071 1.00000 0.09576 CB_122 -0.35606 0.33881 0.94159 1.00000 0.08956 N_123 -0.45852 0.43127 0.92341 1.00000 0.07177 CA_123 -0.48329 0.48284 0.92961 1.00000 0.10258 C_123 -0.54585 0.50330 0.95606 1.00000 0.09141 O_123 -0.57067 0.54523 0.97046 1.00000 0.21462 CB_123 -0.47679 0.50226 0.88672 1.00000 0.11518 CG_123 -0.41457 0.49329 0.86701 1.00000 0.04636 CD1_123 -0.37499 0.45850 0.83615 1.00000 0.14113 CD2_123 -0.38571 0.52014 0.87777 1.00000 0.07933 NE1_123 -0.32326 0.46241 0.82707 1.00000 0.23015 CE2_123 -0.32844 0.49964 0.85193 1.00000 0.19074 CE3_123 -0.40413 0.55931 0.90687 1.00000 0.11263 CZ2_123 -0.28810 0.51727 0.85413 1.00000 0.22259 CZ3_123 -0.36416 0.57684 0.90911 1.00000 0.22897 CH2_123 -0.30743 0.55570 0.88301 1.00000 0.23358 N_124 -0.57034 0.47257 0.96201 1.00000 0.09846 CA_124 -0.63069 0.48676 0.98494 1.00000 0.10691 C_124 -0.63866 0.46348 1.02553 1.00000 0.11257 O_124 -0.68688 0.47260 1.05000 1.00000 0.13175 CB_124 -0.66328 0.47341 0.95975 1.00000 0.14115 CG1_124 -0.64002 0.42001 0.94723 1.00000 0.19110 CG2_124 -0.66513 0.49975 0.92131 1.00000 0.14634 CD1_124 -0.68356 0.40385 0.93928 1.00000 0.43331 N_125 -0.59100 0.43374 1.03123 1.00000 0.14089 CA_125 -0.59113 0.40790 1.06783 1.00000 0.13282 C_125 -0.61852 0.44072 1.10867 1.00000 0.10808 O_125 -0.60736 0.47534 1.11253 1.00000 0.09477 CB_125 -0.52952 0.37561 1.06468 1.00000 0.19081 N_126 -0.65540 0.43077 1.14016 1.00000 0.22130 CA_126 -0.68070 0.46032 1.18023 1.00000 0.16927 C_126 -0.73025 0.50519 1.18039 1.00000 0.19850 O_126 -0.76129 0.53247 1.21290 1.00000 0.15732 N_127 -0.74078 0.51541 1.14411 1.00000 0.16069 CA_127 -0.78870 0.56055 1.14686 1.00000 0.11393 C_127 -0.84540 0.55538 1.16588 1.00000 0.20079 O_127 -0.84661 0.51618 1.17198 1.00000 0.32374 CB_127 -0.78229 0.57802 1.10355 1.00000 0.18553 SG_127 -0.71302 0.58090 1.07928 1.00000 0.11751 N_128 -0.89088 0.59547 1.17496 1.00000 0.13417 CA_128 -0.94910 0.59981 1.19528 1.00000 0.24321 C_128 -0.97748 0.59646 1.16285 1.00000 0.31993 O_128 -1.02420 0.62623 1.16386 1.00000 0.37914 CB_128 -0.98297 0.64599 1.22460 1.00000 0.12784 N_129 -0.94725 0.55900 1.13432 1.00000 0.38619 CA_129 -0.96629 0.54673 1.10151 1.00000 0.38118 C_129 -0.94772 0.49336 1.09429 1.00000 0.42437 OT1_129 -0.95514 0.47136 1.12552 1.00000 0.26263 CB_129 -0.94256 0.56518 1.06060 1.00000 0.28811 CG_129 -0.88363 0.56645 1.05357 1.00000 0.31434 CD1_129 -0.83656 0.51778 1.03665 1.00000 0.17940 CD2_129 -0.87557 0.60311 1.02446 1.00000 0.13623 OT2_129 -0.92573 0.47418 1.05734 1.00000 0.54622 Final Structure Factor Calculation for P1 lysozyme after mol rep Total number of l.s. parameters = 3887 Maximum vector length = 511 Memory required = 73376 / 26067 wR2 = 0.6414 before cycle 21 for 13818 data and 2 / 3887 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 2.7462 3.0000 -0.2538 0.0200 BUMP CG_45 NH1_45 2.8273 3.0000 -0.1727 0.0200 BUMP CG_45 ND2_77 1.7922 0.5000 FLAT O_3 CA_3 N_4 CA_4 Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 37. 995. 1354. 0. 163. 144. 340. 0. 979. 0. 0. rms sigma 0.020 0.020 0.040 0.000 0.100 0.100 0.437 0.000 0.137 0.000 0.000 rms deviation 0.052 0.006 0.021 0.000 0.027 0.034 0.348 0.000 0.069 0.000 0.000 GooF = S = 8.852; Restrained GooF = 7.780 for 4012 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 = 0.0264 for 781 atoms R1(Free) = 0.3431 for 710 Fo > 4sig(Fo) and 0.3431 for all 710 data R1 = 0.3021 for 13795 Fo > 4sig(Fo) and 0.3024 for all 13818 data wR2 = 0.6414, GooF = S = 8.852, Restrained GooF = 7.780 for all data Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 971.00 for non-hydrogen and 0.00 for hydrogen atoms Final diffuse solvent parameters (SWAT) are 0.21818 675.61041 Sigma-A = 0.8340 for reference set and 0.8502 for working set, ratio = 0.9810 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.033 0.046 0.057 0.069 0.083 0.099 0.120 0.150 0.210 1.000 Number in group 1448. 1419. 1322. 1338. 1397. 1389. 1377. 1379. 1366. 1383. GooF 11.931 10.281 9.683 9.074 8.446 7.847 7.586 7.427 7.159 7.119 K 4.263 2.465 2.132 1.873 1.651 1.490 1.438 1.409 1.287 0.959 Resolution(A) 1.50 1.56 1.62 1.69 1.79 1.89 2.04 2.24 2.56 3.23 inf Number in group 1464. 1342. 1386. 1405. 1332. 1376. 1373. 1382. 1386. 1372. GooF 8.201 8.302 8.299 8.310 8.434 9.300 8.869 8.835 9.910 9.414 K 1.267 1.275 1.240 1.242 1.313 1.359 1.452 1.307 1.383 0.995 R1 0.279 0.265 0.274 0.279 0.283 0.290 0.292 0.289 0.309 0.357 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) 8 -7 7 10324.26 38.81 3.33 0.011 2.07 -1 -8 10 6154.70 66.57 3.31 0.014 2.51 -1 7 5 17688.42 149.59 3.25 0.021 3.03 2 6 9 7549.16 178.06 3.22 0.023 2.94 9 3 1 22340.33 568.85 3.22 0.041 2.87 10 0 18 5143.18 100.56 3.21 0.017 1.70 -6 1 5 8004.77 13.10 3.21 0.006 2.82 -4 -15 8 6230.93 51.57 3.17 0.012 1.83 * 15 4 14 3438.00 29.39 3.17 0.009 1.61 -2 11 5 2454.12 16.25 3.15 0.007 2.08 5 0 17 1805.49 8.66 3.14 0.005 1.97 -6 8 10 1624.94 20.75 3.13 0.008 1.64 -1 -4 15 827.85 3.79 3.13 0.003 2.06 -8 0 1 16535.13 488.03 3.13 0.038 2.83 7 4 8 29169.08 926.41 3.12 0.053 3.17 8 -1 5 10452.21 53.49 3.12 0.013 2.93 -6 1 2 35934.53 438.76 3.11 0.036 3.36 10 -4 15 3535.19 89.58 3.10 0.016 1.75 1 18 0 2234.79 39.49 3.09 0.011 1.61 3 -7 4 10424.56 294.26 3.08 0.030 3.15 4 -2 10 26120.71 973.63 3.07 0.054 3.12 -1 -2 16 6921.92 111.82 3.07 0.018 1.95 9 10 16 3102.76 100.61 3.07 0.017 1.73 -6 -7 7 12419.07 407.04 3.07 0.035 2.59 -11 0 4 2987.30 79.17 3.06 0.015 1.91 -3 10 8 2301.66 48.75 3.06 0.012 1.89 11 -2 9 3110.34 89.97 3.04 0.016 2.03 10 7 6 6980.32 322.26 3.03 0.031 2.53 10 17 8 4502.57 34.10 3.03 0.010 1.64 -10 0 5 7344.54 262.95 3.03 0.028 2.00 10 10 12 2392.16 31.27 3.03 0.010 1.97 8 10 13 7463.57 291.94 3.01 0.029 1.97 1 11 0 8833.06 301.49 3.01 0.030 2.68 0 -6 8 41913.58 1583.40 3.01 0.069 3.23 -4 11 6 4582.37 146.68 3.00 0.021 1.81 4 17 8 1530.87 52.38 3.00 0.012 1.62 8 0 5 19392.71 973.81 2.99 0.054 3.05 -3 -2 16 2281.60 75.83 2.99 0.015 1.83 4 -6 21 1152.84 22.92 2.99 0.008 1.52 1 16 5 2864.26 90.99 2.98 0.016 1.71 3 9 1 16454.44 296.18 2.98 0.030 3.41 -12 -11 10 1953.05 12.32 2.98 0.006 1.52 7 1 8 19223.30 334.84 2.97 0.032 3.17 10 17 7 2575.83 109.57 2.97 0.018 1.67 -9 9 4 1540.24 46.12 2.97 0.012 1.58 * 10 4 7 7349.89 401.96 2.97 0.035 2.57 6 6 7 33247.25 1310.86 2.96 0.062 3.31 0 -18 4 1686.01 40.67 2.96 0.011 1.58 8 -1 7 38461.31 2317.57 2.95 0.083 2.81 -8 4 6 2687.72 143.13 2.95 0.021 1.97 Chiral volume CVOL 2.51 Lys_1 CA_1 [ C_1 CB_1 N_1 ] 2.54 Val_2 CA_2 [ C_2 CB_2 N_2 ] 2.54 Phe_3 CA_3 [ C_3 CB_3 N_3 ] 2.50 Arg_5 CA_5 [ C_5 CB_5 N_5 ] 2.58 Cys_6 CA_6 [ C_6 CB_6 N_6 ] 2.52 Glu_7 CA_7 [ C_7 CB_7 N_7 ] 2.56 Leu_8 CA_8 [ C_8 CB_8 N_8 ] 2.52 Ala_9 CA_9 [ C_9 CB_9 N_9 ] 2.41 Ala_10 CA_10 [ C_10 CB_10 N_10 ] 2.49 Ala_11 CA_11 [ C_11 CB_11 N_11 ] 2.55 Met_12 CA_12 [ C_12 CB_12 N_12 ] 2.57 Lys_13 CA_13 [ C_13 CB_13 N_13 ] 2.53 Arg_14 CA_14 [ C_14 CB_14 N_14 ] 2.47 His_15 CA_15 [ C_15 CB_15 N_15 ] 2.49 Leu_17 CA_17 [ C_17 CB_17 N_17 ] 2.52 Asp_18 CA_18 [ C_18 CB_18 N_18 ] 2.46 Asn_19 CA_19 [ C_19 CB_19 N_19 ] 2.52 Tyr_20 CA_20 [ C_20 CB_20 N_20 ] 2.46 Arg_21 CA_21 [ C_21 CB_21 N_21 ] 2.47 Tyr_23 CA_23 [ C_23 CB_23 N_23 ] 2.50 Ser_24 CA_24 [ C_24 CB_24 N_24 ] 2.49 Leu_25 CA_25 [ C_25 CB_25 N_25 ] 2.50 Asn_27 CA_27 [ C_27 CB_27 N_27 ] 2.56 Trp_28 CA_28 [ C_28 CB_28 N_28 ] 2.52 Val_29 CA_29 [ C_29 CB_29 N_29 ] 2.52 Cys_30 CA_30 [ C_30 CB_30 N_30 ] 2.48 Ala_31 CA_31 [ C_31 CB_31 N_31 ] 2.46 Ala_32 CA_32 [ C_32 CB_32 N_32 ] 2.54 Lys_33 CA_33 [ C_33 CB_33 N_33 ] 2.40 Phe_34 CA_34 [ C_34 CB_34 N_34 ] 2.54 Glu_35 CA_35 [ C_35 CB_35 N_35 ] 2.57 Ser_36 CA_36 [ C_36 CB_36 N_36 ] 2.46 Asn_37 CA_37 [ C_37 CB_37 N_37 ] 2.49 Phe_38 CA_38 [ C_38 CB_38 N_38 ] 2.47 Asn_39 CA_39 [ C_39 CB_39 N_39 ] 2.50 Thr_40 CA_40 [ C_40 CB_40 N_40 ] 2.47 Gln_41 CA_41 [ C_41 CB_41 N_41 ] 2.50 Ala_42 CA_42 [ C_42 CB_42 N_42 ] 2.57 Thr_43 CA_43 [ C_43 CB_43 N_43 ] 2.48 Asn_44 CA_44 [ C_44 CB_44 N_44 ] 2.51 Arg_45 CA_45 [ C_45 CB_45 N_45 ] 2.48 Asn_46 CA_46 [ C_46 CB_46 N_46 ] 2.49 Thr_47 CA_47 [ C_47 CB_47 N_47 ] 2.51 Asp_48 CA_48 [ C_48 CB_48 N_48 ] 2.55 Ser_50 CA_50 [ C_50 CB_50 N_50 ] 2.53 Thr_51 CA_51 [ C_51 CB_51 N_51 ] 2.56 Asp_52 CA_52 [ C_52 CB_52 N_52 ] 2.47 Tyr_53 CA_53 [ C_53 CB_53 N_53 ] 2.48 Ile_55 CA_55 [ C_55 CB_55 N_55 ] 2.48 Leu_56 CA_56 [ C_56 CB_56 N_56 ] 2.48 Gln_57 CA_57 [ C_57 CB_57 N_57 ] 2.48 Ile_58 CA_58 [ C_58 CB_58 N_58 ] 2.50 Asn_59 CA_59 [ C_59 CB_59 N_59 ] 2.48 Ser_60 CA_60 [ C_60 CB_60 N_60 ] 2.43 Arg_61 CA_61 [ C_61 CB_61 N_61 ] 2.47 Trp_62 CA_62 [ C_62 CB_62 N_62 ] 2.43 Trp_63 CA_63 [ C_63 CB_63 N_63 ] 2.51 Cys_64 CA_64 [ C_64 CB_64 N_64 ] 2.48 Asn_65 CA_65 [ C_65 CB_65 N_65 ] 2.44 Asp_66 CA_66 [ C_66 CB_66 N_66 ] 2.50 Arg_68 CA_68 [ C_68 CB_68 N_68 ] 2.53 Thr_69 CA_69 [ C_69 CB_69 N_69 ] 2.71 Pro_70 CA_70 [ C_70 CB_70 N_70 ] 2.53 Ser_72 CA_72 [ C_72 CB_72 N_72 ] 2.51 Arg_73 CA_73 [ C_73 CB_73 N_73 ] 2.44 Asn_74 CA_74 [ C_74 CB_74 N_74 ] 2.50 Leu_75 CA_75 [ C_75 CB_75 N_75 ] 2.51 Cys_76 CA_76 [ C_76 CB_76 N_76 ] 2.49 Asn_77 CA_77 [ C_77 CB_77 N_77 ] 2.56 Ile_78 CA_78 [ C_78 CB_78 N_78 ] 2.80 Pro_79 CA_79 [ C_79 CB_79 N_79 ] 2.51 Cys_80 CA_80 [ C_80 CB_80 N_80 ] 2.45 Ser_81 CA_81 [ C_81 CB_81 N_81 ] 2.47 Ala_82 CA_82 [ C_82 CB_82 N_82 ] 2.51 Leu_83 CA_83 [ C_83 CB_83 N_83 ] 2.48 Leu_84 CA_84 [ C_84 CB_84 N_84 ] 2.49 Ser_85 CA_85 [ C_85 CB_85 N_85 ] 2.48 Ser_86 CA_86 [ C_86 CB_86 N_86 ] 2.52 Asp_87 CA_87 [ C_87 CB_87 N_87 ] 2.49 Ile_88 CA_88 [ C_88 CB_88 N_88 ] 2.50 Thr_89 CA_89 [ C_89 CB_89 N_89 ] 2.48 Ala_90 CA_90 [ C_90 CB_90 N_90 ] 2.49 Ser_91 CA_91 [ C_91 CB_91 N_91 ] 2.54 Val_92 CA_92 [ C_92 CB_92 N_92 ] 2.50 Asn_93 CA_93 [ C_93 CB_93 N_93 ] 2.52 Cys_94 CA_94 [ C_94 CB_94 N_94 ] 2.54 Ala_95 CA_95 [ C_95 CB_95 N_95 ] 2.47 Lys_96 CA_96 [ C_96 CB_96 N_96 ] 2.53 Lys_97 CA_97 [ C_97 CB_97 N_97 ] 2.51 Ile_98 CA_98 [ C_98 CB_98 N_98 ] 2.45 Val_99 CA_99 [ C_99 CB_99 N_99 ] 2.51 Ser_100 CA_100 [ C_100 CB_100 N_100 ] 2.48 Asp_101 CA_101 [ C_101 CB_101 N_101 ] 2.52 Asn_103 CA_103 [ C_103 CB_103 N_103 ] 2.47 Met_105 CA_105 [ C_105 CB_105 N_105 ] 2.51 Asn_106 CA_106 [ C_106 CB_106 N_106 ] 2.45 Ala_107 CA_107 [ C_107 CB_107 N_107 ] 2.50 Trp_108 CA_108 [ C_108 CB_108 N_108 ] 2.48 Val_109 CA_109 [ C_109 CB_109 N_109 ] 2.51 Ala_110 CA_110 [ C_110 CB_110 N_110 ] 2.49 Trp_111 CA_111 [ C_111 CB_111 N_111 ] 2.54 Arg_112 CA_112 [ C_112 CB_112 N_112 ] 2.42 Asn_113 CA_113 [ C_113 CB_113 N_113 ] 2.47 Arg_114 CA_114 [ C_114 CB_114 N_114 ] 2.46 Cys_115 CA_115 [ C_115 CB_115 N_115 ] 2.50 Lys_116 CA_116 [ C_116 CB_116 N_116 ] 2.49 Thr_118 CA_118 [ C_118 CB_118 N_118 ] 2.50 Asp_119 CA_119 [ C_119 CB_119 N_119 ] 2.44 Val_120 CA_120 [ C_120 CB_120 N_120 ] 2.49 Gln_121 CA_121 [ C_121 CB_121 N_121 ] 2.49 Ala_122 CA_122 [ C_122 CB_122 N_122 ] 2.51 Trp_123 CA_123 [ C_123 CB_123 N_123 ] 2.54 Ile_124 CA_124 [ C_124 CB_124 N_124 ] 2.53 Arg_125 CA_125 [ C_125 CB_125 N_125 ] 2.49 Cys_127 CA_127 [ C_127 CB_127 N_127 ] 2.47 Arg_128 CA_128 [ C_128 CB_128 N_128 ] 2.52 Leu_129 CA_129 [ C_129 CB_129 N_129 ] 2.47 Ile_55 CB_55 [ CA_55 CG1_55 CG2_55 ] 2.50 Ile_58 CB_58 [ CA_58 CG1_58 CG2_58 ] 2.46 Ile_78 CB_78 [ CA_78 CG1_78 CG2_78 ] 2.46 Ile_88 CB_88 [ CA_88 CG1_88 CG2_88 ] 2.51 Ile_98 CB_98 [ CA_98 CG1_98 CG2_98 ] 2.49 Ile_124 CB_124 [ CA_124 CG1_124 CG2_124 ] -2.64 Thr_40 CB_40 [ CA_40 CG2_40 OG1_40 ] -2.58 Thr_43 CB_43 [ CA_43 CG2_43 OG1_43 ] -2.61 Thr_47 CB_47 [ CA_47 CG2_47 OG1_47 ] -2.60 Thr_51 CB_51 [ CA_51 CG2_51 OG1_51 ] -2.62 Thr_69 CB_69 [ CA_69 CG2_69 OG1_69 ] -2.65 Thr_89 CB_89 [ CA_89 CG2_89 OG1_89 ] -2.61 Thr_118 CB_118 [ CA_118 CG2_118 OG1_118 ] Dihedral angle OMEG 176.07 Lys_1 CA_2 - N_2 - C_1 - CA_1 -179.05 Val_2 CA_3 - N_3 - C_2 - CA_2 162.30 Phe_3 CA_4 - N_4 - C_3 - CA_3 -177.83 Gly_4 CA_5 - N_5 - C_4 - CA_4 -174.49 Arg_5 CA_6 - N_6 - C_5 - CA_5 176.42 Cys_6 CA_7 - N_7 - C_6 - CA_6 178.24 Glu_7 CA_8 - N_8 - C_7 - CA_7 177.14 Leu_8 CA_9 - N_9 - C_8 - CA_8 -177.13 Ala_9 CA_10 - N_10 - C_9 - CA_9 176.46 Ala_10 CA_11 - N_11 - C_10 - CA_10 -176.76 Ala_11 CA_12 - N_12 - C_11 - CA_11 179.57 Met_12 CA_13 - N_13 - C_12 - CA_12 -179.45 Lys_13 CA_14 - N_14 - C_13 - CA_13 -178.22 Arg_14 CA_15 - N_15 - C_14 - CA_14 170.63 His_15 CA_16 - N_16 - C_15 - CA_15 -175.84 Gly_16 CA_17 - N_17 - C_16 - CA_16 178.13 Leu_17 CA_18 - N_18 - C_17 - CA_17 175.29 Asp_18 CA_19 - N_19 - C_18 - CA_18 173.62 Asn_19 CA_20 - N_20 - C_19 - CA_19 175.66 Tyr_20 CA_21 - N_21 - C_20 - CA_20 170.95 Arg_21 CA_22 - N_22 - C_21 - CA_21 -178.27 Gly_22 CA_23 - N_23 - C_22 - CA_22 -179.74 Tyr_23 CA_24 - N_24 - C_23 - CA_23 -177.10 Ser_24 CA_25 - N_25 - C_24 - CA_24 -176.30 Leu_25 CA_26 - N_26 - C_25 - CA_25 178.13 Gly_26 CA_27 - N_27 - C_26 - CA_26 -178.57 Asn_27 CA_28 - N_28 - C_27 - CA_27 179.98 Trp_28 CA_29 - N_29 - C_28 - CA_28 177.36 Val_29 CA_30 - N_30 - C_29 - CA_29 178.80 Cys_30 CA_31 - N_31 - C_30 - CA_30 179.26 Ala_31 CA_32 - N_32 - C_31 - CA_31 178.51 Ala_32 CA_33 - N_33 - C_32 - CA_32 -173.60 Lys_33 CA_34 - N_34 - C_33 - CA_33 174.46 Phe_34 CA_35 - N_35 - C_34 - CA_34 -167.25 Glu_35 CA_36 - N_36 - C_35 - CA_35 -174.76 Ser_36 CA_37 - N_37 - C_36 - CA_36 173.74 Asn_37 CA_38 - N_38 - C_37 - CA_37 -179.39 Phe_38 CA_39 - N_39 - C_38 - CA_38 -176.69 Asn_39 CA_40 - N_40 - C_39 - CA_39 -176.18 Thr_40 CA_41 - N_41 - C_40 - CA_40 175.65 Gln_41 CA_42 - N_42 - C_41 - CA_41 179.39 Ala_42 CA_43 - N_43 - C_42 - CA_42 -179.49 Thr_43 CA_44 - N_44 - C_43 - CA_43 173.36 Asn_44 CA_45 - N_45 - C_44 - CA_44 -173.88 Arg_45 CA_46 - N_46 - C_45 - CA_45 -177.06 Asn_46 CA_47 - N_47 - C_46 - CA_46 -172.00 Thr_47 CA_48 - N_48 - C_47 - CA_47 -179.66 Asp_48 CA_49 - N_49 - C_48 - CA_48 173.95 Gly_49 CA_50 - N_50 - C_49 - CA_49 179.01 Ser_50 CA_51 - N_51 - C_50 - CA_50 177.24 Thr_51 CA_52 - N_52 - C_51 - CA_51 -171.87 Asp_52 CA_53 - N_53 - C_52 - CA_52 166.16 Tyr_53 CA_54 - N_54 - C_53 - CA_53 -175.27 Gly_54 CA_55 - N_55 - C_54 - CA_54 179.69 Ile_55 CA_56 - N_56 - C_55 - CA_55 175.76 Leu_56 CA_57 - N_57 - C_56 - CA_56 178.93 Gln_57 CA_58 - N_58 - C_57 - CA_57 -165.99 Ile_58 CA_59 - N_59 - C_58 - CA_58 -174.01 Asn_59 CA_60 - N_60 - C_59 - CA_59 174.76 Ser_60 CA_61 - N_61 - C_60 - CA_60 -177.15 Arg_61 CA_62 - N_62 - C_61 - CA_61 -167.11 Trp_62 CA_63 - N_63 - C_62 - CA_62 179.74 Trp_63 CA_64 - N_64 - C_63 - CA_63 178.03 Cys_64 CA_65 - N_65 - C_64 - CA_64 170.26 Asn_65 CA_66 - N_66 - C_65 - CA_65 179.07 Asp_66 CA_67 - N_67 - C_66 - CA_66 -179.18 Gly_67 CA_68 - N_68 - C_67 - CA_67 -172.96 Arg_68 CA_69 - N_69 - C_68 - CA_68 173.29 Thr_69 CA_70 - N_70 - C_69 - CA_69 -173.92 Pro_70 CA_71 - N_71 - C_70 - CA_70 -176.14 Gly_71 CA_72 - N_72 - C_71 - CA_71 174.46 Ser_72 CA_73 - N_73 - C_72 - CA_72 -179.17 Arg_73 CA_74 - N_74 - C_73 - CA_73 -170.30 Asn_74 CA_75 - N_75 - C_74 - CA_74 -178.78 Leu_75 CA_76 - N_76 - C_75 - CA_75 177.10 Cys_76 CA_77 - N_77 - C_76 - CA_76 -173.72 Asn_77 CA_78 - N_78 - C_77 - CA_77 167.62 Ile_78 CA_79 - N_79 - C_78 - CA_78 175.87 Pro_79 CA_80 - N_80 - C_79 - CA_79 174.92 Cys_80 CA_81 - N_81 - C_80 - CA_80 -177.40 Ser_81 CA_82 - N_82 - C_81 - CA_81 -178.79 Ala_82 CA_83 - N_83 - C_82 - CA_82 179.50 Leu_83 CA_84 - N_84 - C_83 - CA_83 -176.67 Leu_84 CA_85 - N_85 - C_84 - CA_84 177.28 Ser_85 CA_86 - N_86 - C_85 - CA_85 171.03 Ser_86 CA_87 - N_87 - C_86 - CA_86 -168.50 Asp_87 CA_88 - N_88 - C_87 - CA_87 -170.00 Ile_88 CA_89 - N_89 - C_88 - CA_88 -175.53 Thr_89 CA_90 - N_90 - C_89 - CA_89 -178.19 Ala_90 CA_91 - N_91 - C_90 - CA_90 174.70 Ser_91 CA_92 - N_92 - C_91 - CA_91 -175.49 Val_92 CA_93 - N_93 - C_92 - CA_92 178.80 Asn_93 CA_94 - N_94 - C_93 - CA_93 -178.74 Cys_94 CA_95 - N_95 - C_94 - CA_94 -177.60 Ala_95 CA_96 - N_96 - C_95 - CA_95 177.67 Lys_96 CA_97 - N_97 - C_96 - CA_96 172.78 Lys_97 CA_98 - N_98 - C_97 - CA_97 -168.27 Ile_98 CA_99 - N_99 - C_98 - CA_98 174.01 Val_99 CA_100 - N_100 - C_99 - CA_99 177.48 Ser_100 CA_101 - N_101 - C_100 - CA_100 179.64 Asp_101 CA_102 - N_102 - C_101 - CA_101 178.80 Gly_102 CA_103 - N_103 - C_102 - CA_102 -176.71 Asn_103 CA_104 - N_104 - C_103 - CA_103 -177.95 Gly_104 CA_105 - N_105 - C_104 - CA_104 169.31 Met_105 CA_106 - N_106 - C_105 - CA_105 173.85 Asn_106 CA_107 - N_107 - C_106 - CA_106 -177.38 Ala_107 CA_108 - N_108 - C_107 - CA_107 -173.91 Trp_108 CA_109 - N_109 - C_108 - CA_108 -177.94 Val_109 CA_110 - N_110 - C_109 - CA_109 177.20 Ala_110 CA_111 - N_111 - C_110 - CA_110 -174.19 Trp_111 CA_112 - N_112 - C_111 - CA_111 -173.04 Arg_112 CA_113 - N_113 - C_112 - CA_112 176.94 Asn_113 CA_114 - N_114 - C_113 - CA_113 -172.86 Arg_114 CA_115 - N_115 - C_114 - CA_114 -177.63 Cys_115 CA_116 - N_116 - C_115 - CA_115 177.01 Lys_116 CA_117 - N_117 - C_116 - CA_116 174.64 Gly_117 CA_118 - N_118 - C_117 - CA_117 172.45 Thr_118 CA_119 - N_119 - C_118 - CA_118 -174.13 Asp_119 CA_120 - N_120 - C_119 - CA_119 175.15 Val_120 CA_121 - N_121 - C_120 - CA_120 -178.94 Gln_121 CA_122 - N_122 - C_121 - CA_121 -176.62 Ala_122 CA_123 - N_123 - C_122 - CA_122 -177.10 Trp_123 CA_124 - N_124 - C_123 - CA_123 -178.76 Ile_124 CA_125 - N_125 - C_124 - CA_124 177.58 Arg_125 CA_126 - N_126 - C_125 - CA_125 -178.11 Gly_126 CA_127 - N_127 - C_126 - CA_126 -176.60 Cys_127 CA_128 - N_128 - C_127 - CA_127 176.81 Arg_128 CA_129 - N_129 - C_128 - CA_128 Dihedral angle PHI -111.00 Val_2 C_1 - N_2 - CA_2 - C_2 -74.09 Phe_3 C_2 - N_3 - CA_3 - C_3 -79.06 Gly_4 C_3 - N_4 - CA_4 - C_4 -55.31 Arg_5 C_4 - N_5 - CA_5 - C_5 -84.25 Cys_6 C_5 - N_6 - CA_6 - C_6 -58.19 Glu_7 C_6 - N_7 - CA_7 - C_7 -69.55 Leu_8 C_7 - N_8 - CA_8 - C_8 -54.78 Ala_9 C_8 - N_9 - CA_9 - C_9 -66.19 Ala_10 C_9 - N_10 - CA_10 - C_10 -60.57 Ala_11 C_10 - N_11 - CA_11 - C_11 -65.75 Met_12 C_11 - N_12 - CA_12 - C_12 -65.79 Lys_13 C_12 - N_13 - CA_13 - C_13 -64.67 Arg_14 C_13 - N_14 - CA_14 - C_14 -87.22 His_15 C_14 - N_15 - CA_15 - C_15 88.95 Gly_16 C_15 - N_16 - CA_16 - C_16 -99.14 Leu_17 C_16 - N_17 - CA_17 - C_17 -63.34 Asp_18 C_17 - N_18 - CA_18 - C_18 86.27 Asn_19 C_18 - N_19 - CA_19 - C_19 -56.60 Tyr_20 C_19 - N_20 - CA_20 - C_20 58.21 Arg_21 C_20 - N_21 - CA_21 - C_21 89.69 Gly_22 C_21 - N_22 - CA_22 - C_22 -109.49 Tyr_23 C_22 - N_23 - CA_23 - C_23 -65.49 Ser_24 C_23 - N_24 - CA_24 - C_24 -51.05 Leu_25 C_24 - N_25 - CA_25 - C_25 -56.27 Gly_26 C_25 - N_26 - CA_26 - C_26 -67.25 Asn_27 C_26 - N_27 - CA_27 - C_27 -74.32 Trp_28 C_27 - N_28 - CA_28 - C_28 -65.81 Val_29 C_28 - N_29 - CA_29 - C_29 -63.56 Cys_30 C_29 - N_30 - CA_30 - C_30 -62.73 Ala_31 C_30 - N_31 - CA_31 - C_31 -62.13 Ala_32 C_31 - N_32 - CA_32 - C_32 -46.74 Lys_33 C_32 - N_33 - CA_33 - C_33 -88.54 Phe_34 C_33 - N_34 - CA_34 - C_34 -67.80 Glu_35 C_34 - N_35 - CA_35 - C_35 -135.49 Ser_36 C_35 - N_36 - CA_36 - C_36 63.64 Asn_37 C_36 - N_37 - CA_37 - C_37 69.47 Phe_38 C_37 - N_38 - CA_38 - C_38 -98.09 Asn_39 C_38 - N_39 - CA_39 - C_39 -61.57 Thr_40 C_39 - N_40 - CA_40 - C_40 -100.02 Gln_41 C_40 - N_41 - CA_41 - C_41 -50.38 Ala_42 C_41 - N_42 - CA_42 - C_42 -141.03 Thr_43 C_42 - N_43 - CA_43 - C_43 -126.34 Asn_44 C_43 - N_44 - CA_44 - C_44 -91.59 Arg_45 C_44 - N_45 - CA_45 - C_45 -103.78 Asn_46 C_45 - N_46 - CA_46 - C_46 -65.85 Thr_47 C_46 - N_47 - CA_47 - C_47 -112.44 Asp_48 C_47 - N_48 - CA_48 - C_48 94.57 Gly_49 C_48 - N_49 - CA_49 - C_49 -93.03 Ser_50 C_49 - N_50 - CA_50 - C_50 -138.97 Thr_51 C_50 - N_51 - CA_51 - C_51 -95.41 Asp_52 C_51 - N_52 - CA_52 - C_52 -124.47 Tyr_53 C_52 - N_53 - CA_53 - C_53 89.46 Gly_54 C_53 - N_54 - CA_54 - C_54 -65.33 Ile_55 C_54 - N_55 - CA_55 - C_55 -107.41 Leu_56 C_55 - N_56 - CA_56 - C_56 42.30 Gln_57 C_56 - N_57 - CA_57 - C_57 -78.05 Ile_58 C_57 - N_58 - CA_58 - C_58 -92.88 Asn_59 C_58 - N_59 - CA_59 - C_59 -86.51 Ser_60 C_59 - N_60 - CA_60 - C_60 -75.91 Arg_61 C_60 - N_61 - CA_61 - C_61 -99.11 Trp_62 C_61 - N_62 - CA_62 - C_62 -104.94 Trp_63 C_62 - N_63 - CA_63 - C_63 -132.22 Cys_64 C_63 - N_64 - CA_64 - C_64 -97.27 Asn_65 C_64 - N_65 - CA_65 - C_65 -118.50 Asp_66 C_65 - N_66 - CA_66 - C_66 64.59 Gly_67 C_66 - N_67 - CA_67 - C_67 -113.03 Arg_68 C_67 - N_68 - CA_68 - C_68 -110.05 Thr_69 C_68 - N_69 - CA_69 - C_69 -53.09 Pro_70 C_69 - N_70 - CA_70 - C_70 102.32 Gly_71 C_70 - N_71 - CA_71 - C_71 -54.55 Ser_72 C_71 - N_72 - CA_72 - C_72 -105.69 Arg_73 C_72 - N_73 - CA_73 - C_73 42.16 Asn_74 C_73 - N_74 - CA_74 - C_74 -66.96 Leu_75 C_74 - N_75 - CA_75 - C_75 -88.74 Cys_76 C_75 - N_76 - CA_76 - C_76 55.71 Asn_77 C_76 - N_77 - CA_77 - C_77 -137.78 Ile_78 C_77 - N_78 - CA_78 - C_78 -70.93 Pro_79 C_78 - N_79 - CA_79 - C_79 -54.75 Cys_80 C_79 - N_80 - CA_80 - C_80 -53.26 Ser_81 C_80 - N_81 - CA_81 - C_81 -62.28 Ala_82 C_81 - N_82 - CA_82 - C_82 -73.15 Leu_83 C_82 - N_83 - CA_83 - C_83 -103.31 Leu_84 C_83 - N_84 - CA_84 - C_84 -70.21 Ser_85 C_84 - N_85 - CA_85 - C_85 -64.66 Ser_86 C_85 - N_86 - CA_86 - C_86 -80.53 Asp_87 C_86 - N_87 - CA_87 - C_87 -96.10 Ile_88 C_87 - N_88 - CA_88 - C_88 -52.40 Thr_89 C_88 - N_89 - CA_89 - C_89 -70.21 Ala_90 C_89 - N_90 - CA_90 - C_90 -61.56 Ser_91 C_90 - N_91 - CA_91 - C_91 -64.63 Val_92 C_91 - N_92 - CA_92 - C_92 -64.36 Asn_93 C_92 - N_93 - CA_93 - C_93 -69.54 Cys_94 C_93 - N_94 - CA_94 - C_94 -66.35 Ala_95 C_94 - N_95 - CA_95 - C_95 -72.39 Lys_96 C_95 - N_96 - CA_96 - C_96 -76.38 Lys_97 C_96 - N_97 - CA_97 - C_97 -57.21 Ile_98 C_97 - N_98 - CA_98 - C_98 -57.82 Val_99 C_98 - N_99 - CA_99 - C_99 -110.88 Ser_100 C_99 - N_100 - CA_100 - C_100 -100.82 Asp_101 C_100 - N_101 - CA_101 - C_101 174.63 Gly_102 C_101 - N_102 - CA_102 - C_102 -64.17 Asn_103 C_102 - N_103 - CA_103 - C_103 106.97 Gly_104 C_103 - N_104 - CA_104 - C_104 -75.17 Met_105 C_104 - N_105 - CA_105 - C_105 -55.50 Asn_106 C_105 - N_106 - CA_106 - C_106 -53.56 Ala_107 C_106 - N_107 - CA_107 - C_107 -98.41 Trp_108 C_107 - N_108 - CA_108 - C_108 -59.86 Val_109 C_108 - N_109 - CA_109 - C_109 -69.85 Ala_110 C_109 - N_110 - CA_110 - C_110 -67.70 Trp_111 C_110 - N_111 - CA_111 - C_111 -71.53 Arg_112 C_111 - N_112 - CA_112 - C_112 -112.05 Asn_113 C_112 - N_113 - CA_113 - C_113 -131.74 Arg_114 C_113 - N_114 - CA_114 - C_114 -107.16 Cys_115 C_114 - N_115 - CA_115 - C_115 -53.05 Lys_116 C_115 - N_116 - CA_116 - C_116 68.32 Gly_117 C_116 - N_117 - CA_117 - C_117 -97.06 Thr_118 C_117 - N_118 - CA_118 - C_118 -71.80 Asp_119 C_118 - N_119 - CA_119 - C_119 -71.81 Val_120 C_119 - N_120 - CA_120 - C_120 -57.32 Gln_121 C_120 - N_121 - CA_121 - C_121 -64.04 Ala_122 C_121 - N_122 - CA_122 - C_122 -72.62 Trp_123 C_122 - N_123 - CA_123 - C_123 -114.80 Ile_124 C_123 - N_124 - CA_124 - C_124 -59.82 Arg_125 C_124 - N_125 - CA_125 - C_125 80.88 Gly_126 C_125 - N_126 - CA_126 - C_126 -78.02 Cys_127 C_126 - N_127 - CA_127 - C_127 -91.94 Arg_128 C_127 - N_128 - CA_128 - C_128 -141.91 Leu_129 C_128 - N_129 - CA_129 - C_129 Dihedral angle PSI 146.73 Lys_1 N_1 - CA_1 - C_1 - N_2 111.06 Val_2 N_2 - CA_2 - C_2 - N_3 146.44 Phe_3 N_3 - CA_3 - C_3 - N_4 154.50 Gly_4 N_4 - CA_4 - C_4 - N_5 -41.42 Arg_5 N_5 - CA_5 - C_5 - N_6 -34.34 Cys_6 N_6 - CA_6 - C_6 - N_7 -45.76 Glu_7 N_7 - CA_7 - C_7 - N_8 -42.80 Leu_8 N_8 - CA_8 - C_8 - N_9 -44.26 Ala_9 N_9 - CA_9 - C_9 - N_10 -39.54 Ala_10 N_10 - CA_10 - C_10 - N_11 -46.65 Ala_11 N_11 - CA_11 - C_11 - N_12 -34.92 Met_12 N_12 - CA_12 - C_12 - N_13 -41.37 Lys_13 N_13 - CA_13 - C_13 - N_14 -33.77 Arg_14 N_14 - CA_14 - C_14 - N_15 4.35 His_15 N_15 - CA_15 - C_15 - N_16 32.82 Gly_16 N_16 - CA_16 - C_16 - N_17 -15.30 Leu_17 N_17 - CA_17 - C_17 - N_18 100.11 Asp_18 N_18 - CA_18 - C_18 - N_19 9.45 Asn_19 N_19 - CA_19 - C_19 - N_20 115.39 Tyr_20 N_20 - CA_20 - C_20 - N_21 32.84 Arg_21 N_21 - CA_21 - C_21 - N_22 7.28 Gly_22 N_22 - CA_22 - C_22 - N_23 110.64 Tyr_23 N_23 - CA_23 - C_23 - N_24 164.98 Ser_24 N_24 - CA_24 - C_24 - N_25 -48.10 Leu_25 N_25 - CA_25 - C_25 - N_26 -26.72 Gly_26 N_26 - CA_26 - C_26 - N_27 -39.12 Asn_27 N_27 - CA_27 - C_27 - N_28 -38.38 Trp_28 N_28 - CA_28 - C_28 - N_29 -40.49 Val_29 N_29 - CA_29 - C_29 - N_30 -42.95 Cys_30 N_30 - CA_30 - C_30 - N_31 -44.45 Ala_31 N_31 - CA_31 - C_31 - N_32 -41.36 Ala_32 N_32 - CA_32 - C_32 - N_33 -58.40 Lys_33 N_33 - CA_33 - C_33 - N_34 -21.04 Phe_34 N_34 - CA_34 - C_34 - N_35 -48.33 Glu_35 N_35 - CA_35 - C_35 - N_36 -7.79 Ser_36 N_36 - CA_36 - C_36 - N_37 36.24 Asn_37 N_37 - CA_37 - C_37 - N_38 19.24 Phe_38 N_38 - CA_38 - C_38 - N_39 113.01 Asn_39 N_39 - CA_39 - C_39 - N_40 -25.78 Thr_40 N_40 - CA_40 - C_40 - N_41 6.48 Gln_41 N_41 - CA_41 - C_41 - N_42 127.66 Ala_42 N_42 - CA_42 - C_42 - N_43 127.16 Thr_43 N_43 - CA_43 - C_43 - N_44 120.34 Asn_44 N_44 - CA_44 - C_44 - N_45 135.05 Arg_45 N_45 - CA_45 - C_45 - N_46 -179.59 Asn_46 N_46 - CA_46 - C_46 - N_47 -13.17 Thr_47 N_47 - CA_47 - C_47 - N_48 8.18 Asp_48 N_48 - CA_48 - C_48 - N_49 -4.29 Gly_49 N_49 - CA_49 - C_49 - N_50 168.72 Ser_50 N_50 - CA_50 - C_50 - N_51 140.90 Thr_51 N_51 - CA_51 - C_51 - N_52 129.67 Asp_52 N_52 - CA_52 - C_52 - N_53 135.70 Tyr_53 N_53 - CA_53 - C_53 - N_54 -168.60 Gly_54 N_54 - CA_54 - C_54 - N_55 -29.79 Ile_55 N_55 - CA_55 - C_55 - N_56 11.90 Leu_56 N_56 - CA_56 - C_56 - N_57 55.61 Gln_57 N_57 - CA_57 - C_57 - N_58 141.21 Ile_58 N_58 - CA_58 - C_58 - N_59 149.73 Asn_59 N_59 - CA_59 - C_59 - N_60 0.24 Ser_60 N_60 - CA_60 - C_60 - N_61 -62.26 Arg_61 N_61 - CA_61 - C_61 - N_62 -20.99 Trp_62 N_62 - CA_62 - C_62 - N_63 -36.51 Trp_63 N_63 - CA_63 - C_63 - N_64 160.13 Cys_64 N_64 - CA_64 - C_64 - N_65 123.53 Asn_65 N_65 - CA_65 - C_65 - N_66 6.08 Asp_66 N_66 - CA_66 - C_66 - N_67 -1.40 Gly_67 N_67 - CA_67 - C_67 - N_68 -0.88 Arg_68 N_68 - CA_68 - C_68 - N_69 82.51 Thr_69 N_69 - CA_69 - C_69 - N_70 139.98 Pro_70 N_70 - CA_70 - C_70 - N_71 -2.85 Gly_71 N_71 - CA_71 - C_71 - N_72 128.84 Ser_72 N_72 - CA_72 - C_72 - N_73 -23.40 Arg_73 N_73 - CA_73 - C_73 - N_74 51.03 Asn_74 N_74 - CA_74 - C_74 - N_75 -21.72 Leu_75 N_75 - CA_75 - C_75 - N_76 -7.61 Cys_76 N_76 - CA_76 - C_76 - N_77 46.98 Asn_77 N_77 - CA_77 - C_77 - N_78 142.17 Ile_78 N_78 - CA_78 - C_78 - N_79 136.46 Pro_79 N_79 - CA_79 - C_79 - N_80 -24.50 Cys_80 N_80 - CA_80 - C_80 - N_81 -36.47 Ser_81 N_81 - CA_81 - C_81 - N_82 -28.04 Ala_82 N_82 - CA_82 - C_82 - N_83 -6.28 Leu_83 N_83 - CA_83 - C_83 - N_84 9.02 Leu_84 N_84 - CA_84 - C_84 - N_85 153.95 Ser_85 N_85 - CA_85 - C_85 - N_86 -35.59 Ser_86 N_86 - CA_86 - C_86 - N_87 137.19 Asp_87 N_87 - CA_87 - C_87 - N_88 9.84 Ile_88 N_88 - CA_88 - C_88 - N_89 -47.72 Thr_89 N_89 - CA_89 - C_89 - N_90 -39.27 Ala_90 N_90 - CA_90 - C_90 - N_91 -44.56 Ser_91 N_91 - CA_91 - C_91 - N_92 -45.71 Val_92 N_92 - CA_92 - C_92 - N_93 -36.76 Asn_93 N_93 - CA_93 - C_93 - N_94 -36.99 Cys_94 N_94 - CA_94 - C_94 - N_95 -30.35 Ala_95 N_95 - CA_95 - C_95 - N_96 -26.85 Lys_96 N_96 - CA_96 - C_96 - N_97 -39.82 Lys_97 N_97 - CA_97 - C_97 - N_98 -68.92 Ile_98 N_98 - CA_98 - C_98 - N_99 -11.74 Val_99 N_99 - CA_99 - C_99 - N_100 40.13 Ser_100 N_100 - CA_100 - C_100 - N_101 -37.50 Asp_101 N_101 - CA_101 - C_101 - N_102 -68.57 Gly_102 N_102 - CA_102 - C_102 - N_103 -42.02 Asn_103 N_103 - CA_103 - C_103 - N_104 -138.65 Gly_104 N_104 - CA_104 - C_104 - N_105 -5.54 Met_105 N_105 - CA_105 - C_105 - N_106 -24.93 Asn_106 N_106 - CA_106 - C_106 - N_107 -27.83 Ala_107 N_107 - CA_107 - C_107 - N_108 111.48 Trp_108 N_108 - CA_108 - C_108 - N_109 -35.95 Val_109 N_109 - CA_109 - C_109 - N_110 -33.40 Ala_110 N_110 - CA_110 - C_110 - N_111 -40.23 Trp_111 N_111 - CA_111 - C_111 - N_112 -25.98 Arg_112 N_112 - CA_112 - C_112 - N_113 -5.11 Asn_113 N_113 - CA_113 - C_113 - N_114 -23.13 Arg_114 N_114 - CA_114 - C_114 - N_115 -37.86 Cys_115 N_115 - CA_115 - C_115 - N_116 129.85 Lys_116 N_116 - CA_116 - C_116 - N_117 10.35 Gly_117 N_117 - CA_117 - C_117 - N_118 172.79 Thr_118 N_118 - CA_118 - C_118 - N_119 82.49 Asp_119 N_119 - CA_119 - C_119 - N_120 -21.65 Val_120 N_120 - CA_120 - C_120 - N_121 -22.26 Gln_121 N_121 - CA_121 - C_121 - N_122 -22.57 Ala_122 N_122 - CA_122 - C_122 - N_123 -12.73 Trp_123 N_123 - CA_123 - C_123 - N_124 -3.26 Ile_124 N_124 - CA_124 - C_124 - N_125 135.04 Arg_125 N_125 - CA_125 - C_125 - N_126 -7.73 Gly_126 N_126 - CA_126 - C_126 - N_127 171.10 Cys_127 N_127 - CA_127 - C_127 - N_128 51.53 Arg_128 N_128 - CA_128 - C_128 - N_129 Dihedral angle CHI1 -177.49 Arg_14 N_14 - CA_14 - CB_14 - CG_14 -86.49 Arg_21 N_21 - CA_21 - CB_21 - CG_21 -175.73 Arg_45 N_45 - CA_45 - CB_45 - CG_45 176.05 Arg_61 N_61 - CA_61 - CB_61 - CG_61 -91.27 Arg_112 N_112 - CA_112 - CB_112 - CG_112 -23.43 Arg_114 N_114 - CA_114 - CB_114 - CG_114 -79.19 Asn_19 N_19 - CA_19 - CB_19 - CG_19 -88.55 Asn_27 N_27 - CA_27 - CB_27 - CG_27 -152.13 Asn_37 N_37 - CA_37 - CB_37 - CG_37 -167.43 Asn_39 N_39 - CA_39 - CB_39 - CG_39 -83.50 Asn_44 N_44 - CA_44 - CB_44 - CG_44 -40.79 Asn_46 N_46 - CA_46 - CB_46 - CG_46 -173.74 Asn_59 N_59 - CA_59 - CB_59 - CG_59 174.00 Asn_65 N_65 - CA_65 - CB_65 - CG_65 -168.12 Asn_74 N_74 - CA_74 - CB_74 - CG_74 -167.92 Asn_77 N_77 - CA_77 - CB_77 - CG_77 -70.97 Asn_93 N_93 - CA_93 - CB_93 - CG_93 -115.17 Asn_103 N_103 - CA_103 - CB_103 - CG_103 -80.94 Asn_106 N_106 - CA_106 - CB_106 - CG_106 -73.78 Asn_113 N_113 - CA_113 - CB_113 - CG_113 -170.58 Asp_18 N_18 - CA_18 - CB_18 - CG_18 54.27 Asp_48 N_48 - CA_48 - CB_48 - CG_48 -54.59 Asp_52 N_52 - CA_52 - CB_52 - CG_52 69.14 Asp_66 N_66 - CA_66 - CB_66 - CG_66 169.44 Asp_87 N_87 - CA_87 - CB_87 - CG_87 -131.51 Asp_101 N_101 - CA_101 - CB_101 - CG_101 -175.57 Asp_119 N_119 - CA_119 - CB_119 - CG_119 -72.72 Cys_6 N_6 - CA_6 - CB_6 - SG_6 -175.48 Cys_30 N_30 - CA_30 - CB_30 - SG_30 58.89 Cys_64 N_64 - CA_64 - CB_64 - SG_64 -80.97 Cys_76 N_76 - CA_76 - CB_76 - SG_76 -61.67 Cys_80 N_80 - CA_80 - CB_80 - SG_80 -172.59 Cys_94 N_94 - CA_94 - CB_94 - SG_94 -55.37 Cys_115 N_115 - CA_115 - CB_115 - SG_115 -53.29 Cys_127 N_127 - CA_127 - CB_127 - SG_127 -62.43 Gln_41 N_41 - CA_41 - CB_41 - CG_41 -73.79 Gln_57 N_57 - CA_57 - CB_57 - CG_57 -174.15 Gln_121 N_121 - CA_121 - CB_121 - CG_121 179.38 Glu_7 N_7 - CA_7 - CB_7 - CG_7 -76.95 Glu_35 N_35 - CA_35 - CB_35 - CG_35 -81.36 His_15 N_15 - CA_15 - CB_15 - CG_15 -169.14 Ile_55 N_55 - CA_55 - CB_55 - CG1_55 -69.20 Ile_58 N_58 - CA_58 - CB_58 - CG1_58 -135.90 Ile_78 N_78 - CA_78 - CB_78 - CG1_78 62.85 Ile_88 N_88 - CA_88 - CB_88 - CG1_88 -68.73 Ile_98 N_98 - CA_98 - CB_98 - CG1_98 60.03 Ile_124 N_124 - CA_124 - CB_124 - CG1_124 176.57 Leu_8 N_8 - CA_8 - CB_8 - CG_8 -74.58 Leu_17 N_17 - CA_17 - CB_17 - CG_17 -122.67 Leu_25 N_25 - CA_25 - CB_25 - CG_25 -78.64 Leu_56 N_56 - CA_56 - CB_56 - CG_56 -109.81 Leu_75 N_75 - CA_75 - CB_75 - CG_75 -57.72 Leu_83 N_83 - CA_83 - CB_83 - CG_83 -59.69 Leu_84 N_84 - CA_84 - CB_84 - CG_84 32.26 Leu_129 N_129 - CA_129 - CB_129 - CG_129 162.43 Lys_1 N_1 - CA_1 - CB_1 - CG_1 -166.03 Lys_13 N_13 - CA_13 - CB_13 - CG_13 162.88 Lys_33 N_33 - CA_33 - CB_33 - CG_33 -68.93 Lys_96 N_96 - CA_96 - CB_96 - CG_96 -150.57 Lys_97 N_97 - CA_97 - CB_97 - CG_97 -146.56 Lys_116 N_116 - CA_116 - CB_116 - CG_116 -80.52 Met_12 N_12 - CA_12 - CB_12 - CG_12 -80.33 Met_105 N_105 - CA_105 - CB_105 - CG_105 -84.63 Phe_3 N_3 - CA_3 - CB_3 - CG_3 -64.16 Phe_34 N_34 - CA_34 - CB_34 - CG_34 -61.92 Phe_38 N_38 - CA_38 - CB_38 - CG_38 5.70 Pro_70 N_70 - CA_70 - CB_70 - CG_70 28.80 Pro_79 N_79 - CA_79 - CB_79 - CG_79 54.80 Ser_24 N_24 - CA_24 - CB_24 - OG_24 72.12 Ser_36 N_36 - CA_36 - CB_36 - OG_36 69.82 Ser_50 N_50 - CA_50 - CB_50 - OG_50 66.51 Ser_60 N_60 - CA_60 - CB_60 - OG_60 -97.47 Ser_72 N_72 - CA_72 - CB_72 - OG_72 62.06 Ser_81 N_81 - CA_81 - CB_81 - OG_81 161.48 Ser_85 N_85 - CA_85 - CB_85 - OG_85 46.89 Ser_86 N_86 - CA_86 - CB_86 - OG_86 -85.41 Ser_91 N_91 - CA_91 - CB_91 - OG_91 0.73 Ser_100 N_100 - CA_100 - CB_100 - OG_100 52.27 Thr_40 N_40 - CA_40 - CB_40 - OG1_40 70.27 Thr_43 N_43 - CA_43 - CB_43 - OG1_43 60.69 Thr_47 N_47 - CA_47 - CB_47 - OG1_47 -62.40 Thr_51 N_51 - CA_51 - CB_51 - OG1_51 -49.14 Thr_69 N_69 - CA_69 - CB_69 - OG1_69 -77.44 Thr_89 N_89 - CA_89 - CB_89 - OG1_89 63.17 Thr_118 N_118 - CA_118 - CB_118 - OG1_118 -59.01 Trp_28 N_28 - CA_28 - CB_28 - CG_28 -36.59 Trp_62 N_62 - CA_62 - CB_62 - CG_62 -52.05 Trp_63 N_63 - CA_63 - CB_63 - CG_63 -75.20 Trp_108 N_108 - CA_108 - CB_108 - CG_108 177.69 Trp_111 N_111 - CA_111 - CB_111 - CG_111 -72.18 Trp_123 N_123 - CA_123 - CB_123 - CG_123 -179.19 Tyr_20 N_20 - CA_20 - CB_20 - CG_20 -65.29 Tyr_23 N_23 - CA_23 - CB_23 - CG_23 -64.90 Tyr_53 N_53 - CA_53 - CB_53 - CG_53 -167.41 Val_2 N_2 - CA_2 - CB_2 - CG1_2 167.38 Val_29 N_29 - CA_29 - CB_29 - CG1_29 166.17 Val_92 N_92 - CA_92 - CB_92 - CG1_92 89.60 Val_99 N_99 - CA_99 - CB_99 - CG1_99 48.74 Val_109 N_109 - CA_109 - CB_109 - CG1_109 -69.80 Val_120 N_120 - CA_120 - CB_120 - CG1_120 Dihedral angle CHI2 -157.51 Arg_14 CA_14 - CB_14 - CG_14 - CD_14 -57.50 Arg_21 CA_21 - CB_21 - CG_21 - CD_21 102.13 Arg_45 CA_45 - CB_45 - CG_45 - CD_45 82.94 Arg_61 CA_61 - CB_61 - CG_61 - CD_61 -155.34 Arg_112 CA_112 - CB_112 - CG_112 - CD_112 -97.19 Arg_114 CA_114 - CB_114 - CG_114 - CD_114 167.60 Asn_19 CA_19 - CB_19 - CG_19 - OD1_19 -76.77 Asn_27 CA_27 - CB_27 - CG_27 - OD1_27 45.37 Asn_37 CA_37 - CB_37 - CG_37 - OD1_37 -38.77 Asn_39 CA_39 - CB_39 - CG_39 - OD1_39 -80.27 Asn_44 CA_44 - CB_44 - CG_44 - OD1_44 88.71 Asn_46 CA_46 - CB_46 - CG_46 - OD1_46 -99.58 Asn_59 CA_59 - CB_59 - CG_59 - OD1_59 51.62 Asn_65 CA_65 - CB_65 - CG_65 - OD1_65 11.20 Asn_74 CA_74 - CB_74 - CG_74 - OD1_74 18.95 Asn_77 CA_77 - CB_77 - CG_77 - OD1_77 152.82 Asn_93 CA_93 - CB_93 - CG_93 - OD1_93 -78.18 Asn_103 CA_103 - CB_103 - CG_103 - OD1_103 -48.10 Asn_106 CA_106 - CB_106 - CG_106 - OD1_106 -49.42 Asn_113 CA_113 - CB_113 - CG_113 - OD1_113 10.93 Asp_18 CA_18 - CB_18 - CG_18 - OD1_18 4.05 Asp_48 CA_48 - CB_48 - CG_48 - OD1_48 -33.26 Asp_52 CA_52 - CB_52 - CG_52 - OD1_52 5.44 Asp_66 CA_66 - CB_66 - CG_66 - OD1_66 -85.03 Asp_87 CA_87 - CB_87 - CG_87 - OD1_87 -104.34 Asp_101 CA_101 - CB_101 - CG_101 - OD1_101 10.60 Asp_119 CA_119 - CB_119 - CG_119 - OD1_119 -160.05 Gln_41 CA_41 - CB_41 - CG_41 - CD_41 -72.40 Gln_57 CA_57 - CB_57 - CG_57 - CD_57 -172.65 Gln_121 CA_121 - CB_121 - CG_121 - CD_121 -162.59 Glu_7 CA_7 - CB_7 - CG_7 - CD_7 -61.93 Glu_35 CA_35 - CB_35 - CG_35 - CD_35 73.59 His_15 CA_15 - CB_15 - CG_15 - ND1_15 148.19 Ile_55 CA_55 - CB_55 - CG1_55 - CD1_55 156.46 Ile_58 CA_58 - CB_58 - CG1_58 - CD1_58 31.32 Ile_78 CA_78 - CB_78 - CG1_78 - CD1_78 158.83 Ile_88 CA_88 - CB_88 - CG1_88 - CD1_88 160.00 Ile_98 CA_98 - CB_98 - CG1_98 - CD1_98 155.86 Ile_124 CA_124 - CB_124 - CG1_124 - CD1_124 64.44 Leu_8 CA_8 - CB_8 - CG_8 - CD1_8 -177.57 Leu_17 CA_17 - CB_17 - CG_17 - CD1_17 -151.17 Leu_25 CA_25 - CB_25 - CG_25 - CD1_25 -175.78 Leu_56 CA_56 - CB_56 - CG_56 - CD1_56 22.84 Leu_75 CA_75 - CB_75 - CG_75 - CD1_75 -176.85 Leu_83 CA_83 - CB_83 - CG_83 - CD1_83 172.99 Leu_84 CA_84 - CB_84 - CG_84 - CD1_84 80.84 Leu_129 CA_129 - CB_129 - CG_129 - CD1_129 -171.25 Lys_1 CA_1 - CB_1 - CG_1 - CD_1 -176.43 Lys_13 CA_13 - CB_13 - CG_13 - CD_13 59.46 Lys_33 CA_33 - CB_33 - CG_33 - CD_33 179.17 Lys_96 CA_96 - CB_96 - CG_96 - CD_96 122.42 Lys_97 CA_97 - CB_97 - CG_97 - CD_97 172.03 Lys_116 CA_116 - CB_116 - CG_116 - CD_116 167.22 Met_12 CA_12 - CB_12 - CG_12 - SD_12 -155.01 Met_105 CA_105 - CB_105 - CG_105 - SD_105 -99.50 Phe_3 CA_3 - CB_3 - CG_3 - CD1_3 103.02 Phe_34 CA_34 - CB_34 - CG_34 - CD1_34 -36.87 Phe_38 CA_38 - CB_38 - CG_38 - CD1_38 -16.86 Pro_70 CA_70 - CB_70 - CG_70 - CD_70 -36.81 Pro_79 CA_79 - CB_79 - CG_79 - CD_79 98.21 Trp_28 CA_28 - CB_28 - CG_28 - CD1_28 75.54 Trp_62 CA_62 - CB_62 - CG_62 - CD1_62 112.04 Trp_63 CA_63 - CB_63 - CG_63 - CD1_63 -86.82 Trp_108 CA_108 - CB_108 - CG_108 - CD1_108 85.11 Trp_111 CA_111 - CB_111 - CG_111 - CD1_111 102.10 Trp_123 CA_123 - CB_123 - CG_123 - CD1_123 82.11 Tyr_20 CA_20 - CB_20 - CG_20 - CD1_20 -81.06 Tyr_23 CA_23 - CB_23 - CG_23 - CD1_23 -97.47 Tyr_53 CA_53 - CB_53 - CG_53 - CD1_53 Dihedral angle CHI3 161.52 Arg_14 CB_14 - CG_14 - CD_14 - NE_14 -147.26 Arg_21 CB_21 - CG_21 - CD_21 - NE_21 158.68 Arg_45 CB_45 - CG_45 - CD_45 - NE_45 94.21 Arg_61 CB_61 - CG_61 - CD_61 - NE_61 -38.56 Arg_112 CB_112 - CG_112 - CD_112 - NE_112 -32.76 Arg_114 CB_114 - CG_114 - CD_114 - NE_114 110.25 Gln_41 CB_41 - CG_41 - CD_41 - OE1_41 -83.24 Gln_57 CB_57 - CG_57 - CD_57 - OE1_57 -110.55 Gln_121 CB_121 - CG_121 - CD_121 - OE1_121 18.05 Glu_7 CB_7 - CG_7 - CD_7 - OE1_7 -20.20 Glu_35 CB_35 - CG_35 - CD_35 - OE1_35 -178.90 Lys_1 CB_1 - CG_1 - CD_1 - CE_1 -178.15 Lys_13 CB_13 - CG_13 - CD_13 - CE_13 -171.57 Lys_33 CB_33 - CG_33 - CD_33 - CE_33 166.62 Lys_96 CB_96 - CG_96 - CD_96 - CE_96 -9.14 Lys_97 CB_97 - CG_97 - CD_97 - CE_97 137.08 Lys_116 CB_116 - CG_116 - CD_116 - CE_116 161.83 Met_12 CB_12 - CG_12 - SD_12 - CE_12 79.45 Met_105 CB_105 - CG_105 - SD_105 - CE_105 20.90 Pro_70 CB_70 - CG_70 - CD_70 - N_70 29.85 Pro_79 CB_79 - CG_79 - CD_79 - N_79 Dihedral angle CHI4 -120.29 Arg_14 CG_14 - CD_14 - NE_14 - CZ_14 -64.18 Arg_21 CG_21 - CD_21 - NE_21 - CZ_21 -43.55 Arg_45 CG_45 - CD_45 - NE_45 - CZ_45 -101.61 Arg_61 CG_61 - CD_61 - NE_61 - CZ_61 106.50 Arg_112 CG_112 - CD_112 - NE_112 - CZ_112 -106.91 Arg_114 CG_114 - CD_114 - NE_114 - CZ_114 172.65 Lys_1 CG_1 - CD_1 - CE_1 - NZ_1 82.38 Lys_13 CG_13 - CD_13 - CE_13 - NZ_13 -175.17 Lys_33 CG_33 - CD_33 - CE_33 - NZ_33 169.86 Lys_96 CG_96 - CD_96 - CE_96 - NZ_96 -170.26 Lys_97 CG_97 - CD_97 - CE_97 - NZ_97 153.91 Lys_116 CG_116 - CD_116 - CE_116 - NZ_116 FMAP and GRID set by program FMAP 2 3 86 GRID -1.205 -2 -2 1.205 2 2 R1 = 0.3028 for 13818 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 0.12 0.33 0.135 0.170 1.000 1.000 0.050 0.000 4.000 4. Val_2 -0.01 -0.19 0.36 0.097 0.135 1.000 1.000 0.045 0.000 4.000 4. Phe_3 0.08 -0.13 0.53 0.083 0.092 1.000 1.000 0.022 0.000 4.000 4. Gly_4 0.10 -0.11 0.41 0.117 0.164 1.000 1.000 0.065 0.000 4.000 4. Arg_5 0.00 -0.24 0.47 0.135 0.151 1.000 1.000 0.134 0.000 4.000 4. Cys_6 0.04 -0.50 0.48 0.073 0.095 1.000 1.000 0.097 0.000 4.000 4. Glu_7 0.06 -0.23 0.38 0.069 0.088 1.000 1.000 0.064 0.000 4.000 4. Leu_8 0.09 -0.12 0.40 0.053 0.099 1.000 1.000 0.060 0.004 4.000 4. Ala_9 0.11 -0.09 0.43 0.062 0.109 1.000 1.000 0.086 0.004 4.000 4. Ala_10 0.16 -0.13 0.37 0.073 0.110 1.000 1.000 0.067 0.000 4.000 4. Ala_11 0.17 -0.03 0.45 0.112 0.138 1.000 1.000 0.060 0.000 4.000 4. Met_12 0.12 0.05 0.36 0.063 0.106 1.000 1.000 0.077 0.000 4.000 4. Lys_13 0.06 -0.30 0.38 0.078 0.100 1.000 1.000 0.030 0.000 4.000 4. Arg_14 0.10 -0.27 0.54 0.108 0.177 1.000 1.000 0.072 0.000 4.000 4. His_15 0.06 -0.06 0.41 0.117 0.144 1.000 1.000 0.051 0.000 4.000 4. Gly_16 0.01 -0.27 0.63 0.161 0.180 1.000 1.000 0.031 0.000 4.000 4. Leu_17 0.05 -0.10 0.42 0.078 0.138 1.000 1.000 0.119 0.000 4.000 4. Asp_18 0.10 -0.08 0.41 0.097 0.121 1.000 1.000 0.080 0.007 4.000 4. Asn_19 0.16 0.05 0.35 0.110 0.160 1.000 1.000 0.102 0.000 4.000 4. Tyr_20 -0.02 -0.13 0.31 0.093 0.132 1.000 1.000 0.061 0.010 4.000 4. Arg_21 0.17 -0.13 0.46 0.114 0.145 1.000 1.000 0.072 0.000 4.000 4. Gly_22 0.22 0.04 0.63 0.107 0.201 1.000 1.000 0.182 0.000 4.000 4. Tyr_23 0.17 0.00 0.32 0.069 0.094 1.000 1.000 0.051 0.000 4.000 4. Ser_24 0.17 0.01 0.46 0.089 0.151 1.000 1.000 0.115 0.000 4.000 4. Leu_25 0.15 0.11 0.39 0.111 0.202 1.000 1.000 0.131 0.000 4.000 4. Gly_26 0.12 -0.09 0.45 0.069 0.096 1.000 1.000 0.067 0.000 4.000 4. Asn_27 0.45 0.30 0.67 0.060 0.134 1.000 1.000 0.101 0.000 4.000 4. Trp_28 0.06 -0.25 0.63 0.047 0.062 1.000 1.000 0.068 0.000 4.000 4. Val_29 0.14 -0.23 0.43 0.092 0.109 1.000 1.000 0.068 0.000 4.000 4. Cys_30 0.06 -0.08 0.37 0.059 0.109 1.000 1.000 0.083 0.002 4.000 4. Ala_31 0.02 -0.14 0.45 0.045 0.078 1.000 1.000 0.083 0.002 4.000 4. Ala_32 0.23 -0.12 0.52 0.061 0.086 1.000 1.000 0.056 0.005 4.000 4. Lys_33 0.11 -0.01 0.37 0.095 0.138 1.000 1.000 0.053 0.005 4.000 4. Phe_34 0.09 -0.06 0.39 0.114 0.145 1.000 1.000 0.079 0.000 4.000 4. Glu_35 0.04 -0.18 0.37 0.046 0.067 1.000 1.000 0.079 0.000 4.000 4. Ser_36 0.08 -0.07 0.38 0.121 0.134 1.000 1.000 0.068 0.000 4.000 4. Asn_37 0.07 -0.10 0.34 0.128 0.153 1.000 1.000 0.084 0.000 4.000 4. Phe_38 0.23 0.00 0.44 0.057 0.077 1.000 1.000 0.084 0.000 4.000 4. Asn_39 0.17 -0.11 0.71 0.062 0.098 1.000 1.000 0.091 0.005 4.000 4. Thr_40 0.26 0.05 0.58 0.112 0.154 1.000 1.000 0.073 0.000 4.000 4. Gln_41 0.19 0.10 0.42 0.063 0.084 1.000 1.000 0.072 0.012 4.000 4. Ala_42 0.11 -0.06 0.43 0.093 0.142 1.000 1.000 0.127 0.012 4.000 4. Thr_43 -0.07 -0.20 0.22 0.063 0.096 1.000 1.000 0.123 0.000 4.000 4. Asn_44 0.26 0.18 0.47 0.117 0.125 1.000 1.000 0.207 0.000 4.000 4. Arg_45 0.06 -0.20 0.94 0.362 0.587 1.000 1.000 0.198 0.000 4.000 4. Asn_46 -0.04 -0.37 1.09 0.359 0.440 1.000 1.000 0.287 0.000 4.000 4. Thr_47 -0.42 -0.55 0.41 0.381 0.392 1.000 1.000 0.057 0.005 4.000 4. Asp_48 -0.16 -0.19 0.38 0.227 0.324 1.000 1.000 0.165 0.000 4.000 4. Gly_49 0.04 -0.10 0.48 0.178 0.226 1.000 1.000 0.107 0.000 4.000 4. Ser_50 0.24 0.14 0.51 0.115 0.157 1.000 1.000 0.090 0.000 4.000 4. Thr_51 0.22 0.07 0.49 0.043 0.062 1.000 1.000 0.029 0.000 4.000 4. Asp_52 0.27 -0.05 0.64 0.040 0.103 1.000 1.000 0.074 0.000 4.000 4. Tyr_53 0.37 0.35 0.50 0.051 0.084 1.000 1.000 0.059 0.000 4.000 4. Gly_54 0.21 0.03 0.53 0.075 0.115 1.000 1.000 0.058 0.000 4.000 4. Ile_55 0.25 0.14 0.57 0.066 0.080 1.000 1.000 0.081 0.000 4.000 4. Leu_56 0.17 -0.01 0.39 0.072 0.109 1.000 1.000 0.084 0.003 4.000 4. Gln_57 0.19 -0.03 0.51 0.042 0.070 1.000 1.000 0.032 0.003 4.000 4. Ile_58 0.05 -0.10 0.38 0.060 0.074 1.000 1.000 0.046 0.000 4.000 4. Asn_59 0.12 -0.02 0.46 0.106 0.155 1.000 1.000 0.076 0.000 4.000 4. Ser_60 0.11 0.05 0.39 0.070 0.138 1.000 1.000 0.073 0.000 4.000 4. Arg_61 0.24 0.07 0.59 0.093 0.162 1.000 1.000 0.110 0.000 4.000 4. Trp_62 0.16 0.12 0.44 0.116 0.130 1.000 1.000 0.060 0.000 4.000 4. Trp_63 0.18 0.05 0.57 0.129 0.173 1.000 1.000 0.093 0.000 4.000 4. Cys_64 0.34 0.21 0.71 0.085 0.105 1.000 1.000 0.093 0.000 4.000 4. Asn_65 0.02 -0.17 0.36 0.117 0.144 1.000 1.000 0.117 0.000 4.000 4. Asp_66 0.00 -0.05 0.38 0.131 0.155 1.000 1.000 0.070 0.000 4.000 4. Gly_67 0.03 -0.10 0.34 0.210 0.287 1.000 1.000 0.095 0.000 4.000 4. Arg_68 0.03 -0.16 0.21 0.195 0.246 1.000 1.000 0.099 0.000 4.000 4. Thr_69 0.14 0.07 0.58 0.247 0.421 1.000 1.000 0.164 0.006 4.000 4. Pro_70 -0.42 -0.88 0.79 0.522 0.635 1.000 1.000 0.164 0.006 4.000 4. Gly_71 0.06 -0.05 0.53 0.295 0.429 1.000 1.000 0.146 0.000 4.000 4. Ser_72 0.03 -0.11 0.44 0.088 0.114 1.000 1.000 0.146 0.000 4.000 4. Arg_73 0.17 -0.04 0.28 0.098 0.138 1.000 1.000 0.081 0.001 4.000 4. Asn_74 0.16 0.01 0.45 0.058 0.095 1.000 1.000 0.069 0.002 4.000 4. Leu_75 -0.05 -0.16 0.25 0.076 0.108 1.000 1.000 0.041 0.000 4.000 4. Cys_76 0.12 -0.04 0.42 0.099 0.135 1.000 1.000 0.072 0.000 4.000 4. Asn_77 0.10 -0.18 0.35 0.114 0.155 1.000 1.000 0.084 0.000 4.000 4. Ile_78 0.12 -0.20 0.64 0.103 0.128 1.000 1.000 0.076 0.000 4.000 4. Pro_79 0.15 0.05 0.62 0.067 0.097 1.000 1.000 0.082 0.001 4.000 4. Cys_80 0.13 -0.09 0.52 0.042 0.084 1.000 1.000 0.082 0.000 4.000 4. Ser_81 0.18 0.04 0.33 0.051 0.084 1.000 1.000 0.058 0.001 4.000 4. Ala_82 0.14 -0.29 0.61 0.096 0.116 1.000 1.000 0.043 0.000 4.000 4. Leu_83 0.21 0.07 0.33 0.080 0.101 1.000 1.000 0.046 0.000 4.000 4. Leu_84 0.05 -0.27 0.46 0.089 0.154 1.000 1.000 0.081 0.000 4.000 4. Ser_85 0.07 -0.09 0.65 0.126 0.229 1.000 1.000 0.197 0.000 4.000 4. Ser_86 -0.03 -0.18 0.64 0.145 0.214 1.000 1.000 0.101 0.000 4.000 4. Asp_87 0.02 -0.10 0.35 0.106 0.132 1.000 1.000 0.060 0.000 4.000 4. Ile_88 0.01 -0.11 0.29 0.074 0.129 1.000 1.000 0.087 0.000 4.000 4. Thr_89 0.27 0.00 0.81 0.121 0.175 1.000 1.000 0.082 0.000 4.000 4. Ala_90 0.18 0.10 0.39 0.097 0.154 1.000 1.000 0.099 0.000 4.000 4. Ser_91 0.11 0.05 0.40 0.088 0.177 1.000 1.000 0.089 0.000 4.000 4. Val_92 0.19 0.11 0.53 0.060 0.071 1.000 1.000 0.042 0.001 4.000 4. Asn_93 0.10 -0.04 0.32 0.091 0.126 1.000 1.000 0.050 0.001 4.000 4. Cys_94 0.24 0.12 0.43 0.053 0.063 1.000 1.000 0.030 0.000 4.000 4. Ala_95 0.15 -0.04 0.42 0.049 0.102 1.000 1.000 0.090 0.000 4.000 4. Lys_96 0.12 0.04 0.37 0.113 0.134 1.000 1.000 0.109 0.000 4.000 4. Lys_97 0.06 -0.08 0.30 0.108 0.161 1.000 1.000 0.056 0.000 4.000 4. Ile_98 0.18 -0.07 0.45 0.115 0.153 1.000 1.000 0.054 0.004 4.000 4. Val_99 -0.22 -0.34 0.59 0.326 0.538 1.000 1.000 0.193 0.000 4.000 4. Ser_100 -0.10 -0.32 0.68 0.383 0.692 1.000 1.000 0.359 0.004 4.000 4. Asp_101 -0.28 -0.56 0.76 0.283 0.300 1.000 1.000 0.164 0.000 4.000 4. Gly_102 -0.23 -0.51 0.47 0.377 0.542 1.000 1.000 0.133 0.000 4.000 4. Asn_103 -0.39 -0.49 0.18 0.474 0.561 1.000 1.000 0.144 0.000 4.000 4. Gly_104 -0.02 -0.18 0.47 0.261 0.369 1.000 1.000 0.107 0.014 4.000 4. Met_105 0.18 -0.14 0.51 0.106 0.160 1.000 1.000 0.057 0.010 4.000 4. Asn_106 -0.01 -0.32 0.43 0.166 0.206 1.000 1.000 0.088 0.014 4.000 4. Ala_107 0.12 0.06 0.41 0.098 0.145 1.000 1.000 0.094 0.010 4.000 4. Trp_108 0.29 0.23 0.42 0.114 0.156 1.000 1.000 0.079 0.000 4.000 4. Val_109 0.06 -0.16 0.33 0.129 0.166 1.000 1.000 0.096 0.000 4.000 4. Ala_110 0.06 -0.16 0.29 0.135 0.161 1.000 1.000 0.096 0.000 4.000 4. Trp_111 0.12 -0.17 0.47 0.123 0.168 1.000 1.000 0.096 0.010 4.000 4. Arg_112 0.19 -0.01 0.57 0.124 0.164 1.000 1.000 0.087 0.000 4.000 4. Asn_113 0.05 0.01 0.28 0.223 0.271 1.000 1.000 0.064 0.000 4.000 4. Arg_114 0.08 -0.12 0.56 0.215 0.241 1.000 1.000 0.107 0.000 4.000 4. Cys_115 0.17 0.07 0.45 0.132 0.155 1.000 1.000 0.126 0.005 4.000 4. Lys_116 -0.03 -0.41 0.42 0.127 0.154 1.000 1.000 0.037 0.005 4.000 4. Gly_117 0.06 -0.11 0.52 0.105 0.134 1.000 1.000 0.039 0.014 4.000 4. Thr_118 -0.11 -0.34 0.36 0.091 0.150 1.000 1.000 0.060 0.000 4.000 4. Asp_119 0.11 -0.05 0.36 0.156 0.183 1.000 1.000 0.075 0.000 4.000 4. Val_120 0.02 -0.20 0.44 0.120 0.141 1.000 1.000 0.120 0.009 4.000 4. Gln_121 0.24 0.07 0.60 0.115 0.145 1.000 1.000 0.235 0.008 4.000 4. Ala_122 0.09 -0.13 0.32 0.124 0.189 1.000 1.000 0.100 0.009 4.000 4. Trp_123 0.11 0.03 0.41 0.120 0.215 1.000 1.000 0.123 0.000 4.000 4. Ile_124 0.03 -0.18 0.24 0.112 0.132 1.000 1.000 0.034 0.000 4.000 4. Arg_125 0.18 0.05 0.49 0.119 0.141 1.000 1.000 0.113 0.000 4.000 4. Gly_126 -0.06 -0.15 0.54 0.187 0.221 1.000 1.000 0.113 0.000 4.000 4. Cys_127 0.03 -0.11 0.82 0.200 0.324 1.000 1.000 0.123 0.000 4.000 4. Arg_128 -0.11 -0.29 0.37 0.269 0.379 1.000 1.000 0.115 0.000 4.000 4. Leu_129 -0.49 -0.73 0.23 0.400 0.546 1.000 1.000 0.162 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 0.03 -0.12 0.70 0.172 0.286 1.000 1.000 0.171 0.000 5.000 5. Val_2 0.12 -0.08 0.55 0.092 0.123 1.000 1.000 0.036 0.000 3.000 3. Phe_3 0.13 0.03 0.57 0.136 0.192 1.000 1.000 0.085 0.000 7.000 7. Arg_5 -0.05 -0.05 0.69 0.285 0.285 1.000 1.000 0.134 0.000 1.000 1. Cys_6 0.01 -0.17 0.40 0.103 0.117 1.000 1.000 0.001 0.000 2.000 2. Glu_7 0.04 -0.37 0.49 0.167 0.242 1.000 1.000 0.112 0.005 5.000 5. Leu_8 0.25 0.01 0.47 0.088 0.118 1.000 1.000 0.071 0.000 4.000 4. Ala_9 0.21 0.21 0.29 0.059 0.059 1.000 1.000 0.014 0.000 1.000 1. Ala_10 0.16 0.16 0.00 0.063 0.063 1.000 1.000 0.020 0.000 1.000 1. Ala_11 0.20 0.20 0.41 0.093 0.093 1.000 1.000 0.036 0.000 1.000 1. Met_12 0.42 0.18 0.74 0.093 0.170 1.000 1.000 0.033 0.000 4.000 4. Lys_13 -0.03 -0.46 0.45 0.248 0.496 1.000 1.000 0.158 0.000 5.000 5. Arg_14 -0.15 -0.51 0.50 0.354 0.472 1.000 1.000 0.224 0.022 7.000 7. His_15 0.01 -0.13 0.34 0.168 0.205 1.000 1.000 0.035 0.022 6.000 6. Leu_17 0.23 0.03 0.55 0.040 0.056 1.000 1.000 0.038 0.000 4.000 4. Asp_18 -0.05 -0.09 0.51 0.215 0.244 1.000 1.000 0.080 0.000 4.000 4. Asn_19 -0.01 -0.29 0.51 0.140 0.229 1.000 1.000 0.145 0.007 4.000 4. Tyr_20 -0.03 -0.19 0.43 0.115 0.147 1.000 1.000 0.076 0.010 8.000 8. Arg_21 -0.12 -0.28 0.50 0.410 0.610 1.000 1.000 0.155 0.001 7.000 7. Tyr_23 0.09 -0.13 0.36 0.085 0.133 1.000 1.000 0.042 0.000 8.000 8. Ser_24 -0.03 -0.22 0.34 0.129 0.129 1.000 1.000 0.093 0.000 2.000 2. Leu_25 0.16 -0.19 0.51 0.166 0.234 1.000 1.000 0.087 0.000 4.000 4. Asn_27 0.18 -0.04 0.41 0.101 0.133 1.000 1.000 0.060 0.000 4.000 4. Trp_28 0.04 -0.16 0.40 0.092 0.163 1.000 1.000 0.070 0.000 10.000 10. Val_29 0.15 -0.30 0.64 0.082 0.108 1.000 1.000 0.071 0.000 3.000 3. Cys_30 0.31 0.02 0.61 0.096 0.114 1.000 1.000 0.009 0.000 2.000 2. Ala_31 0.23 0.23 0.54 0.021 0.021 1.000 1.000 0.056 0.000 1.000 1. Ala_32 0.23 0.23 0.39 0.075 0.075 1.000 1.000 0.023 0.000 1.000 1. Lys_33 0.15 -0.07 0.64 0.134 0.296 1.000 1.000 0.193 0.001 5.000 5. Phe_34 0.16 0.05 0.39 0.181 0.230 1.000 1.000 0.042 0.000 7.000 7. Glu_35 0.11 -0.11 0.38 0.097 0.189 1.000 1.000 0.093 0.000 5.000 5. Ser_36 0.32 0.24 0.43 0.120 0.135 1.000 1.000 0.030 0.000 2.000 2. Asn_37 0.06 -0.08 0.65 0.173 0.183 1.000 1.000 0.046 0.000 4.000 4. Phe_38 -0.01 -0.21 0.39 0.054 0.084 1.000 1.000 0.059 0.000 7.000 7. Asn_39 0.19 0.00 0.46 0.105 0.140 1.000 1.000 0.118 0.005 4.000 4. Thr_40 0.16 0.03 0.42 0.116 0.162 1.000 1.000 0.096 0.000 3.000 3. Gln_41 0.01 -0.19 0.47 0.215 0.364 1.000 1.000 0.175 0.000 5.000 5. Ala_42 0.12 0.12 0.33 0.016 0.016 1.000 1.000 0.127 0.000 1.000 1. Thr_43 -0.16 -0.36 0.47 0.140 0.256 1.000 1.000 0.126 0.010 3.000 3. Asn_44 -0.32 -0.56 0.50 0.369 0.447 1.000 1.000 0.207 0.000 4.000 4. Arg_45 -0.17 -0.45 0.60 0.499 0.557 1.000 1.000 0.182 0.254 7.000 7. Asn_46 0.01 -0.13 0.55 0.372 0.609 1.000 1.000 0.309 0.000 4.000 4. Thr_47 -0.32 -0.58 0.54 0.392 0.667 1.000 1.000 0.278 0.000 3.000 3. Asp_48 -0.05 -0.20 0.40 0.306 0.409 1.000 1.000 0.209 0.000 4.000 4. Ser_50 0.24 0.15 0.49 0.110 0.120 1.000 1.000 0.020 0.000 2.000 2. Thr_51 0.11 0.00 0.53 0.093 0.150 1.000 1.000 0.091 0.047 3.000 3. Asp_52 0.14 0.01 0.56 0.117 0.204 1.000 1.000 0.170 0.000 4.000 4. Tyr_53 0.06 -0.14 0.51 0.063 0.111 1.000 1.000 0.083 0.000 8.000 8. Ile_55 0.18 -0.03 0.56 0.090 0.126 1.000 1.000 0.081 0.000 4.000 4. Leu_56 0.12 -0.17 0.56 0.125 0.274 1.000 1.000 0.209 0.000 4.000 4. Gln_57 0.30 0.26 0.48 0.053 0.103 1.000 1.000 0.053 0.000 5.000 5. Ile_58 0.11 -0.15 0.38 0.122 0.181 1.000 1.000 0.059 0.000 4.000 4. Asn_59 0.04 -0.02 0.24 0.049 0.061 1.000 1.000 0.018 0.000 4.000 4. Ser_60 0.33 0.31 0.67 0.058 0.075 1.000 1.000 0.033 0.000 2.000 2. Arg_61 -0.04 -0.21 0.62 0.340 0.467 1.000 1.000 0.223 0.004 7.000 7. Trp_62 -0.16 -0.55 0.81 0.544 0.661 1.000 1.000 0.228 0.000 10.000 10. Trp_63 0.20 0.09 0.53 0.076 0.118 1.000 1.000 0.056 0.000 10.000 10. Cys_64 0.46 0.21 0.71 0.048 0.097 1.000 1.000 0.067 0.005 2.000 2. Asn_65 0.05 -0.08 0.36 0.170 0.345 1.000 1.000 0.196 0.000 4.000 4. Asp_66 -0.01 -0.08 0.29 0.056 0.073 1.000 1.000 0.037 0.000 4.000 4. Arg_68 -0.10 -0.10 0.38 0.171 0.171 1.000 1.000 0.054 0.000 1.000 1. Thr_69 0.28 0.20 0.44 0.188 0.246 1.000 1.000 0.070 0.004 3.000 3. Pro_70 -0.42 -0.50 0.77 0.510 0.548 1.000 1.000 0.045 0.000 3.000 3. Ser_72 0.01 -0.32 0.76 0.169 0.281 1.000 1.000 0.225 0.000 2.000 2. Arg_73 0.41 0.41 0.80 0.042 0.042 1.000 1.000 0.081 0.000 1.000 1. Asn_74 0.11 0.00 0.40 0.051 0.079 1.000 1.000 0.061 0.002 4.000 4. Leu_75 0.04 -0.15 0.67 0.105 0.198 1.000 1.000 0.157 0.000 4.000 4. Cys_76 0.18 -0.05 0.45 0.075 0.104 1.000 1.000 0.016 0.000 2.000 2. Asn_77 0.11 -0.04 0.45 0.171 0.213 1.000 1.000 0.085 0.173 4.000 4. Ile_78 0.01 -0.23 0.90 0.213 0.307 1.000 1.000 0.148 0.014 4.000 4. Pro_79 0.19 0.12 0.37 0.082 0.111 1.000 1.000 0.082 0.000 3.000 3. Cys_80 0.25 0.01 0.91 0.072 0.081 1.000 1.000 0.005 0.000 2.000 2. Ser_81 0.07 -0.01 0.48 0.130 0.138 1.000 1.000 0.038 0.000 2.000 2. Ala_82 0.30 0.30 0.41 0.120 0.120 1.000 1.000 0.004 0.000 1.000 1. Leu_83 0.13 0.08 0.45 0.089 0.137 1.000 1.000 0.074 0.000 4.000 4. Leu_84 0.26 0.20 0.52 0.097 0.206 1.000 1.000 0.113 0.000 4.000 4. Ser_85 0.02 -0.11 0.84 0.227 0.330 1.000 1.000 0.205 0.000 2.000 2. Ser_86 -0.24 -0.38 0.73 0.159 0.232 1.000 1.000 0.146 0.000 2.000 2. Asp_87 -0.05 -0.12 0.38 0.172 0.223 1.000 1.000 0.085 0.000 4.000 4. Ile_88 0.07 -0.10 0.54 0.081 0.125 1.000 1.000 0.108 0.000 4.000 4. Thr_89 0.05 -0.02 0.51 0.164 0.214 1.000 1.000 0.137 0.000 3.000 3. Ala_90 0.41 0.41 0.65 0.091 0.091 1.000 1.000 0.036 0.000 1.000 1. Ser_91 0.14 0.10 0.41 0.086 0.122 1.000 1.000 0.073 0.000 2.000 2. Val_92 0.09 -0.09 0.48 0.121 0.172 1.000 1.000 0.091 0.000 3.000 3. Asn_93 0.10 -0.09 0.34 0.130 0.176 1.000 1.000 0.050 0.000 4.000 4. Cys_94 0.40 0.34 0.50 0.049 0.062 1.000 1.000 0.023 0.000 2.000 2. Ala_95 0.32 0.32 0.45 0.059 0.059 1.000 1.000 0.026 0.000 1.000 1. Lys_96 0.10 -0.07 0.43 0.106 0.161 1.000 1.000 0.109 0.000 5.000 5. Lys_97 -0.11 -0.46 0.69 0.333 0.526 1.000 1.000 0.163 0.000 5.000 5. Ile_98 0.16 0.06 0.57 0.107 0.136 1.000 1.000 0.028 0.000 4.000 4. Val_99 0.07 -0.18 0.37 0.277 0.358 1.000 1.000 0.173 0.001 3.000 3. Ser_100 -0.18 -0.38 0.81 0.328 0.373 1.000 1.000 0.096 0.000 2.000 2. Asp_101 -0.23 -0.51 0.58 0.441 0.487 1.000 1.000 0.164 0.000 4.000 4. Asn_103 -0.30 -0.41 0.18 0.683 0.724 1.000 1.000 0.060 0.000 4.000 4. Met_105 0.18 -0.02 0.66 0.125 0.171 1.000 1.000 0.024 0.000 4.000 4. Asn_106 -0.12 -0.33 0.58 0.272 0.415 1.000 1.000 0.126 0.000 4.000 4. Ala_107 0.14 0.14 0.42 0.197 0.197 1.000 1.000 0.053 0.000 1.000 1. Trp_108 0.10 -0.17 0.50 0.087 0.145 1.000 1.000 0.095 0.000 10.000 10. Val_109 -0.18 -0.24 0.52 0.245 0.453 1.000 1.000 0.261 0.000 3.000 3. Ala_110 0.30 0.30 0.41 0.121 0.121 1.000 1.000 0.009 0.000 1.000 1. Trp_111 0.10 -0.15 0.50 0.061 0.117 1.000 1.000 0.079 0.010 10.000 10. Arg_112 -0.13 -0.25 0.54 0.260 0.406 1.000 1.000 0.153 0.003 7.000 7. Asn_113 -0.03 -0.12 0.36 0.182 0.244 1.000 1.000 0.135 0.000 4.000 4. Arg_114 0.04 -0.20 0.71 0.274 0.345 1.000 1.000 0.107 0.000 7.000 7. Cys_115 0.29 0.23 0.35 0.145 0.216 1.000 1.000 0.126 0.000 2.000 2. Lys_116 0.03 -0.16 0.82 0.190 0.339 1.000 1.000 0.157 0.003 5.000 5. Thr_118 0.09 0.02 0.40 0.118 0.146 1.000 1.000 0.069 0.000 3.000 3. Asp_119 -0.01 -0.19 0.53 0.176 0.232 1.000 1.000 0.088 0.000 4.000 4. Val_120 -0.03 -0.16 0.71 0.137 0.229 1.000 1.000 0.142 0.000 3.000 3. Gln_121 -0.31 -0.47 0.38 0.352 0.436 1.000 1.000 0.235 0.000 5.000 5. Ala_122 -0.11 -0.11 0.42 0.090 0.090 1.000 1.000 0.100 0.000 1.000 1. Trp_123 -0.01 -0.39 0.80 0.160 0.234 1.000 1.000 0.116 0.000 10.000 10. Ile_124 -0.03 -0.18 0.54 0.228 0.433 1.000 1.000 0.242 0.000 4.000 4. Arg_125 -0.21 -0.21 0.41 0.191 0.191 1.000 1.000 0.058 0.000 1.000 1. Cys_127 0.35 0.06 0.72 0.152 0.186 1.000 1.000 0.072 0.000 2.000 2. Arg_128 0.12 0.12 0.34 0.128 0.128 1.000 1.000 0.115 0.000 1.000 1. Leu_129 0.14 -0.17 0.59 0.230 0.314 1.000 1.000 0.178 0.000 4.000 4. Electron density synthesis with coefficients Fo-Fc Highest peak 1.67 at 0.3409 0.9613 0.6123 [ 2.84 A from OG_91 ] Deepest hole -0.88 at 0.5611 0.1948 0.0949 [ 0.35 A from N_70 ] Mean = 0.00, Rms deviation from mean = 0.20 e/A^3, Highest memory used = 68300 /106460 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.6591 0.9613 0.6123 1.00000 0.05 1.67 2.84 OG_91 2.85 N_56 2.86 O_53 3.36 N_55 Q2 1 -0.8203 0.8395 1.1710 1.00000 0.05 1.44 3.04 CB_7 3.20 CG2_47 3.32 CG_75 3.58 N_7 Q3 1 -0.6175 1.1949 0.2517 1.00000 0.05 1.32 2.47 OG_72 2.82 N_66 3.00 O_60 3.08 OD1_66 Q4 1 -0.4212 0.8830 0.2314 1.00000 0.05 1.30 2.11 CD1_62 2.85 OD1_59 2.93 NE1_62 3.00 N_62 Q5 1 -0.7735 0.8224 1.1349 1.00000 0.05 1.21 2.74 CB_7 2.94 N_7 3.29 CA_4 3.39 CG_75 Q6 1 -0.4134 1.2059 0.3102 1.00000 0.05 1.21 2.66 OG1_51 2.70 OD2_66 2.90 O_49 3.34 OG1_69 Q7 1 -1.0365 1.0193 0.9238 1.00000 0.05 1.20 3.33 N_88 3.49 OD2_87 3.60 CG1_88 3.77 CA_87 Q8 1 -0.6041 1.1897 0.2453 1.00000 0.05 1.18 2.31 OG_72 2.83 O_60 3.05 OD1_66 3.10 N_66 Q9 1 -0.9784 1.0373 0.5361 1.00000 0.05 1.14 2.81 O_90 3.40 CA_90 3.47 C_90 3.53 CB_93 Q10 1 -0.9171 0.7023 1.1277 1.00000 0.05 1.14 2.96 O_6 3.34 CB_10 3.55 C_6 3.56 N_128 Q11 1 -0.2829 0.7947 -0.0344 1.00000 0.05 1.13 2.89 CH2_62 3.08 CG_14 3.23 ND2_37 3.41 CZ2_62 Q12 1 -0.7318 1.0595 0.7261 1.00000 0.05 1.12 2.42 O_83 2.63 O_40 2.93 N_55 3.15 CA_40 Q13 1 -0.5602 0.5326 1.0589 1.00000 0.05 1.11 2.86 O_125 3.08 O_123 3.46 C_123 3.57 O_101 Q14 1 -0.8004 1.0376 1.0944 1.00000 0.05 1.10 2.63 O_2 2.65 O_73 3.13 OE1_7 3.53 CE_1 Q15 1 -0.1547 1.1059 0.2681 1.00000 0.05 1.09 1.21 O_46 2.35 C_46 2.92 N_46 3.05 CG_45 Q16 1 -0.5615 0.3041 0.6362 1.00000 0.05 1.08 2.66 N_24 2.72 O_22 3.19 OG_24 3.25 CG2_43 Q17 1 -0.0798 0.0673 0.5789 1.00000 0.05 1.08 2.90 O_117 3.14 OD1_93 3.37 CB_93 3.57 CA_117 Q18 1 -0.6472 1.0933 0.2286 1.00000 0.05 1.08 2.65 O_64 2.86 O_60 2.87 O_61 2.88 N_74 Q19 1 -0.6443 0.1743 0.9061 1.00000 0.05 1.07 2.58 OE1_121 2.89 N_1 2.90 OD1_39 3.47 CG_39 Q20 1 -1.0199 0.6126 0.8147 1.00000 0.05 1.06 2.61 O_13 2.98 CA_16 3.06 N_17 3.07 N_18 Q21 1 -0.1200 0.1983 0.7827 1.00000 0.05 1.06 2.75 N_119 2.76 OD1_87 3.50 CB_119 3.53 CG_87 Q22 1 0.0444 1.0371 0.2395 1.00000 0.05 1.05 2.68 CA_47 3.06 CG2_47 3.17 CB_47 3.26 O_75 Q23 1 -0.7600 1.1369 1.0670 1.00000 0.05 1.05 2.94 N_2 3.16 O_72 3.63 CA_1 3.64 CG_1 Q24 1 -1.0072 0.6018 0.8117 1.00000 0.05 1.04 2.77 N_18 2.91 O_13 3.05 N_17 3.14 C_16 Q25 1 -0.1183 0.9107 0.0332 1.00000 0.05 1.04 3.00 NH2_61 3.70 CA_11 3.87 CB_48 4.03 CD_14 Q26 1 -0.9805 1.2767 0.3551 1.00000 0.05 1.04 3.03 ND2_74 3.57 C_78 3.70 N_79 3.81 N_78 Q27 1 -0.2042 1.1355 0.5057 1.00000 0.05 1.02 3.13 N_45 3.71 CA_44 3.88 O_43 3.90 C_44 Q28 1 -0.8037 1.3430 0.4669 1.00000 0.05 1.02 3.00 N_81 3.41 N_80 3.49 CB_81 3.54 O_65 Q29 1 -0.9745 0.9951 0.4687 1.00000 0.05 1.02 2.88 O_76 3.64 CB_76 3.70 N_94 3.73 CA_94 Q30 1 -0.3298 0.8127 0.4338 1.00000 0.05 1.02 2.74 O_57 3.79 OE1_35 3.91 C_57 3.95 CB_57 Q31 1 -0.9589 0.9875 0.4638 1.00000 0.05 1.01 2.90 O_76 3.36 CB_76 3.44 CA_94 3.52 N_94 Q32 1 -0.0921 0.0761 0.5866 1.00000 0.05 1.01 2.63 O_117 3.14 OD1_93 3.35 C_117 3.35 CA_117 Q33 1 -0.7433 1.3164 0.4581 1.00000 0.05 1.01 3.11 N_81 3.26 CB_80 3.46 N_80 3.51 C_21 Q34 1 -1.1531 0.9028 1.0124 1.00000 0.05 1.00 2.64 CD_14 3.19 NH2_61 3.36 CB_14 3.48 CG_14 Q35 1 0.0400 0.3137 0.3751 1.00000 0.05 0.98 3.20 O_112 3.25 N_79 3.40 CA_79 3.56 CB_79 Q36 1 -0.8770 1.0768 0.6945 1.00000 0.05 0.98 2.71 OG_91 2.98 N_91 3.08 O_82 3.12 CB_91 Q37 1 -0.3161 1.2040 0.4613 1.00000 0.05 0.97 2.56 CB_45 3.09 N_45 3.25 CA_45 3.67 CG_45 Q38 1 -0.6863 0.7398 1.1298 1.00000 0.05 0.97 2.80 N_6 2.87 OD1_101 3.15 OD2_101 3.29 N_5 Q39 1 -1.1223 1.1437 0.4602 1.00000 0.05 0.97 2.79 O_77 3.76 C_77 3.83 CD1_78 3.86 O_76 Q40 1 -0.8090 1.2190 0.8379 1.00000 0.05 0.96 2.37 O_84 2.61 OG1_40 3.00 CG_41 3.28 C_85 Q41 1 -1.1407 1.1546 0.4649 1.00000 0.05 0.96 3.02 O_77 3.95 CA_117 4.00 N_117 4.00 CE_116 Q42 1 -0.1563 1.0986 0.3854 1.00000 0.05 0.94 1.19 O_45 1.51 C_45 2.03 CA_45 2.17 CB_45 Q43 1 -0.7849 0.7416 0.2209 1.00000 0.05 0.93 2.36 OD2_101 3.52 CG_101 3.80 CB_6 3.96 O_97 Q44 1 -0.2627 0.8942 0.4918 1.00000 0.05 0.93 2.59 OE1_57 2.63 OD2_52 3.24 CB_52 3.28 CG_52 Q45 1 -0.6033 0.3618 0.8290 1.00000 0.05 0.93 3.08 N_26 3.22 OG_24 3.50 CB_24 3.54 CA_121 Q46 1 -0.2104 0.7490 0.7829 1.00000 0.05 0.93 3.20 OD1_37 3.25 O_33 3.59 O_14 3.71 CG_37 Q47 1 -0.5501 0.9064 0.0753 1.00000 0.05 0.92 2.25 CE3_62 2.67 CB_73 2.89 CZ3_62 3.29 CD2_62 Q48 1 -0.0578 1.1021 0.1605 1.00000 0.05 0.92 2.13 O_47 2.63 C_47 3.16 N_48 3.20 N_49 Q49 1 -0.2679 0.7192 0.3858 1.00000 0.05 0.91 2.85 O_107 2.87 N_109 3.37 CG1_109 3.61 CA_108 Q50 1 -0.8404 1.0626 0.7626 1.00000 0.05 0.90 2.81 O_85 3.14 O_87 3.30 CA_88 3.61 CG2_88 Q51 1 -0.8813 1.1011 0.4593 1.00000 0.05 0.90 0.96 CG2_78 1.36 CB_78 2.32 CG1_78 2.74 CA_78 Q52 1 -0.4674 0.8332 0.3713 1.00000 0.05 0.89 2.89 N_59 3.21 CD1_63 3.51 NE1_63 3.56 CB_59 Q53 1 -0.2763 0.9263 0.1907 1.00000 0.05 0.88 2.64 OD2_48 2.97 OD1_59 3.12 OG_50 3.36 CB_61 Q54 1 -1.0088 1.1424 0.7184 1.00000 0.05 0.87 2.90 N_90 3.12 CB_90 3.20 O_87 3.22 O_82 Q55 1 -0.9872 0.9702 1.0599 1.00000 0.05 0.87 2.63 OE2_7 2.92 CG_7 3.08 O_47 3.15 CD_7 Q56 1 -0.3811 0.6852 0.9888 1.00000 0.05 0.86 3.47 NZ_33 3.97 CE2_38 4.11 CZ3_123 4.18 CE_33 Q57 1 -0.7141 0.5056 0.2700 1.00000 0.05 0.85 2.51 O_100 2.56 O_126 2.77 C_100 3.05 CA_100 Q58 1 -0.3656 0.3445 0.3952 1.00000 0.05 0.85 2.63 OH_23 3.59 CZ_23 3.63 CH2_111 3.67 ND2_106 Q59 1 -0.2529 0.3799 0.7814 1.00000 0.05 0.85 2.67 NE1_123 2.91 OG1_118 3.23 CD1_123 3.67 O_119 Q60 1 -0.5002 0.5479 0.2651 1.00000 0.05 0.85 2.46 N_102 2.57 N_103 2.63 N_104 3.02 C_102 Q61 1 -0.9621 1.1672 0.7462 1.00000 0.05 0.84 1.81 CB_85 2.45 O_87 2.53 OG_85 2.65 O_82 Q62 1 -0.3629 1.1191 0.6831 1.00000 0.05 0.83 2.94 N_43 3.17 O_43 3.54 CA_42 3.75 C_42 Q63 1 -1.0058 0.8939 1.0620 1.00000 0.05 0.83 2.70 O_7 3.44 CB_48 3.57 CG_7 3.60 C_7 Q64 1 -0.0983 0.2860 0.4105 1.00000 0.05 0.82 1.38 CD_116 1.74 CE_116 2.40 CG_116 2.67 NZ_116 Q65 1 -0.8622 0.5320 1.1374 1.00000 0.05 0.82 1.37 O_127 1.47 C_127 2.09 N_128 2.14 N_129 Q66 1 -0.8880 1.1008 0.1691 1.00000 0.05 0.81 2.86 O_73 3.32 O_74 3.86 C_74 3.95 CB_74 Q67 1 -1.2254 1.0138 0.6979 1.00000 0.05 0.81 2.96 OD1_93 3.35 CG2_89 3.83 CG_93 3.97 ND2_93 Q68 1 -1.0031 0.9939 0.6664 1.00000 0.05 0.81 0.49 O_89 1.20 C_89 1.97 N_90 2.32 CA_90 Q69 1 -0.3229 0.8329 0.0133 1.00000 0.05 0.81 1.89 CH2_62 2.08 CZ2_62 3.02 CZ3_62 3.26 CE2_62 Q70 1 -0.7672 0.6362 0.3563 1.00000 0.05 0.81 1.60 OG_100 1.62 N_100 1.78 CB_100 1.79 CA_100 Q71 1 -0.3835 0.7177 0.9745 1.00000 0.05 0.80 2.90 NZ_33 3.57 CE2_38 3.64 CH2_62 3.77 CZ3_62 Q72 1 -0.7650 0.3706 0.4244 1.00000 0.05 0.80 2.70 CD_21 3.27 CA_66 3.36 CA_21 3.59 NE_21 Q73 1 -0.5943 0.9613 0.0848 1.00000 0.05 0.80 1.37 CB_73 2.46 CA_73 2.92 N_73 3.40 O_2 Q74 1 -0.5053 0.4978 0.8517 1.00000 0.05 0.80 1.61 CB_123 2.52 O_26 2.57 CG_123 2.85 CA_123 Q75 1 -0.6352 1.1812 0.0363 1.00000 0.05 0.80 2.74 O_72 3.36 CG2_2 3.68 N_72 3.71 C_72 Q76 1 -1.0353 0.6002 0.4995 1.00000 0.05 0.79 3.46 CE1_20 3.49 NH1_21 3.59 CG2_109 3.67 CB_113 Q77 1 -0.3988 1.0789 0.0818 1.00000 0.05 0.79 1.28 O_70 2.07 C_70 2.59 CA_71 2.60 N_71 Q78 1 -0.3867 0.2814 0.5043 1.00000 0.05 0.78 3.73 CE1_23 3.76 CZ2_111 3.85 CH2_111 4.15 CD1_23 Q79 1 -0.2089 1.0800 0.3487 1.00000 0.05 0.78 0.93 N_46 1.14 C_45 1.72 CA_45 2.32 O_45 Q80 1 -0.0851 0.2871 0.3479 1.00000 0.05 0.78 1.71 NZ_116 2.17 CE_116 2.63 CD_116 2.79 OD1_77 Q81 1 -0.2434 0.3346 0.8483 1.00000 0.05 0.78 2.74 O_119 3.60 CB_122 3.66 C_119 3.88 NE1_123 Q82 1 -1.3413 0.9188 0.9920 1.00000 0.05 0.78 2.06 NE_14 2.91 CD_14 3.00 CZ_14 3.13 CG_14 Q83 1 -0.3799 1.2556 0.0047 1.00000 0.05 0.77 1.81 CB_70 1.94 CG_70 3.13 CD_70 3.18 CA_70 Q84 1 -0.5867 1.2378 0.1763 1.00000 0.05 0.77 2.53 OG_72 2.54 O_69 2.95 N_69 2.95 C_69 Q85 1 -1.0651 1.2594 0.8671 1.00000 0.05 0.77 1.97 OG_85 2.93 OG_86 3.05 N_87 3.14 N_86 Q86 1 -1.0015 1.1005 0.9794 1.00000 0.05 0.76 2.73 O_86 2.84 NZ_1 3.36 C_86 3.47 CD_1 Q87 1 -1.0125 0.8628 0.4922 1.00000 0.05 0.76 2.53 O_93 2.91 NZ_97 2.99 CE_97 3.39 C_93 Q88 1 -0.2546 0.2160 0.9546 1.00000 0.05 0.76 2.99 OD2_119 3.61 CG_70 3.69 OD2_87 3.84 CB_122 Q89 1 -0.6370 0.6169 0.1918 1.00000 0.05 0.76 1.46 CA_101 1.91 C_101 1.93 O_101 1.94 CB_101 Q90 1 -0.8397 1.1525 0.1227 1.00000 0.05 0.76 3.43 O_73 4.02 C_73 4.28 CB_74 4.29 CG_1 Q91 1 -0.6636 1.1717 0.1670 1.00000 0.05 0.76 1.22 CB_72 1.90 OG_72 2.46 CA_72 2.87 C_72 Q92 1 -0.3393 0.3650 0.3714 1.00000 0.05 0.76 2.51 ND2_106 3.09 CG_106 3.20 OH_23 3.27 O_103 Q93 1 -0.4253 0.9563 0.9040 1.00000 0.05 0.75 2.58 O_37 3.01 ND2_37 3.31 CG1_2 3.41 CB_37 Q94 1 -0.3869 0.7542 0.0866 1.00000 0.05 0.75 2.17 CZ2_62 2.35 CH2_62 2.40 CE2_62 2.75 CZ3_62 Q95 1 -0.5279 1.3743 0.3487 1.00000 0.05 0.75 2.98 CB_68 3.38 OH_23 3.87 O_66 3.88 CA_104 Q96 1 -0.4032 0.7707 0.0981 1.00000 0.05 0.75 2.00 CE2_62 2.09 CZ2_62 2.28 CD2_62 2.36 CH2_62 Q97 1 -0.5227 0.4210 0.1522 1.00000 0.05 0.75 2.71 CA_102 2.89 O_67 2.93 O_125 3.17 C_125 Q98 1 -0.5664 1.3191 0.4531 1.00000 0.05 0.75 2.50 OH_53 2.83 O_21 3.51 CZ_53 3.57 CA_22 Q99 1 -0.3985 1.2414 -0.0225 1.00000 0.05 0.74 1.98 CB_70 2.87 CG_70 2.90 OD2_119 3.20 CA_70 Q100 1 -0.0961 0.2971 0.3582 1.00000 0.05 0.74 1.73 NZ_116 2.05 CE_116 2.28 CD_116 3.12 OD1_77 Q101 1 -0.0611 0.8602 0.1123 1.00000 0.05 0.74 3.19 OD2_48 3.36 CB_10 3.42 CB_48 3.61 CG_48 Q102 1 -0.4205 0.7977 0.1088 1.00000 0.05 0.74 1.44 CE2_62 1.48 CD2_62 1.98 CZ2_62 2.00 CE3_62 Q103 1 -0.4947 0.6202 0.2296 1.00000 0.05 0.74 2.92 CB_101 3.68 N_102 3.90 C_101 3.91 CG_101 Q104 1 -1.1749 0.6967 0.9934 1.00000 0.05 0.74 3.84 CA_14 4.02 N_14 4.18 C_13 4.19 O_13 Q105 1 -1.0399 0.9307 0.3512 1.00000 0.05 0.73 2.46 NZ_97 2.64 CD_97 3.05 CE_97 3.39 CA_46 Q106 1 -1.0293 0.9212 0.3341 1.00000 0.05 0.73 2.62 CD_97 2.91 NZ_97 3.30 CE_97 3.38 CA_46 Q107 1 -0.9138 1.2421 0.9178 1.00000 0.05 0.73 1.49 CB_86 2.13 CA_86 2.41 OG_86 2.58 N_86 Q108 1 -0.6775 1.2857 0.1633 1.00000 0.05 0.73 3.08 OD1_65 3.67 CB_72 3.70 CA_67 3.82 OG_72 Q109 1 -0.1129 0.2957 0.4192 1.00000 0.05 0.72 1.07 CD_116 1.80 CE_116 2.07 CG_116 2.53 CB_116 Q110 1 -0.4221 0.3787 1.1083 1.00000 0.05 0.72 3.62 CB_125 3.67 O_102 3.86 C_102 3.89 CA_102 Q111 1 -0.4822 0.8513 0.1564 1.00000 0.05 0.71 0.60 CG_62 1.22 CD2_62 1.60 CB_62 1.77 CD1_62 Q112 1 -0.6545 1.1086 0.2897 1.00000 0.05 0.71 0.73 O_64 1.73 C_64 2.55 N_64 2.63 CA_64 Q113 1 -0.5195 0.5972 1.0208 1.00000 0.05 0.71 2.23 CB_5 3.22 O_123 3.71 CA_5 3.98 CE3_123 Q114 1 -0.0200 0.5417 0.7445 1.00000 0.05 0.71 1.16 NH1_114 2.34 CZ_114 2.87 O_18 3.03 NH2_114 Q115 1 -0.5797 1.0230 0.7866 1.00000 0.05 0.71 0.58 O_39 0.65 C_39 1.75 N_40 1.97 CA_39 Q116 1 -0.1799 0.6637 0.9274 1.00000 0.05 0.71 2.94 NZ_33 3.27 O_13 3.64 CE_33 3.99 C_13 Q117 1 -1.1221 1.2743 0.8120 1.00000 0.05 0.71 2.78 OG_85 3.54 CB_85 3.93 CB_118 4.20 CB_87 Q118 1 -0.3554 0.4006 0.7393 1.00000 0.05 0.71 1.45 CG1_120 1.96 CB_120 2.45 CA_120 3.18 CB_30 Q119 1 -0.0784 1.0136 0.0166 1.00000 0.05 0.70 3.83 O_48 3.90 CB_48 4.00 CA_48 4.33 C_48 Q120 1 0.0368 0.5345 0.3139 1.00000 0.05 0.70 2.97 NH2_112 3.02 NH2_21 3.21 ND2_113 3.68 CG2_109 Q121 1 -0.4008 0.5998 0.5174 1.00000 0.05 0.70 2.00 CB_108 2.57 CB_111 2.64 CG_108 3.00 CD2_108 Q122 1 -0.4599 0.7382 0.1339 1.00000 0.05 0.70 3.51 CD2_62 3.65 CE3_62 3.83 CE2_62 3.90 CG_62 Q123 1 -0.8792 1.0657 1.0702 1.00000 0.05 0.70 1.45 CE_1 2.43 CD_1 2.45 NZ_1 2.81 CG_1 Q124 1 -0.3583 0.9863 0.7832 1.00000 0.05 0.69 2.72 O_36 3.59 CB_39 3.76 C_36 4.14 CB_37 Q125 1 -0.7556 0.7750 0.2191 1.00000 0.05 0.69 2.17 OD2_101 3.30 CG_101 3.83 OD1_101 3.89 CG_75 Q126 1 -0.0654 0.5964 0.5847 1.00000 0.05 0.69 2.07 CD_114 2.53 CG_114 3.21 NH2_114 3.23 NE_114 Q127 1 -0.2463 0.3925 0.9027 1.00000 0.05 0.69 3.78 CB_122 3.87 NE1_123 3.90 CE2_123 4.05 CZ2_123 Q128 1 -0.5632 0.6378 1.0081 1.00000 0.05 0.69 1.01 CB_5 2.28 CA_5 2.78 C_5 3.23 O_123 Q129 1 -0.9383 0.6039 0.4080 1.00000 0.05 0.69 2.05 NH1_21 2.61 CZ_21 2.63 NH2_21 3.16 OH_20 Q130 1 -0.8450 0.8457 0.3993 1.00000 0.05 0.69 0.93 CB_97 1.98 CA_97 2.32 CG_97 2.44 N_97 Q131 1 -0.3458 1.1566 0.1083 1.00000 0.05 0.68 2.25 CD_70 2.36 N_70 2.75 C_69 2.76 CG_70 Q132 1 -0.9390 1.3198 0.7127 1.00000 0.05 0.68 2.73 O_81 3.40 OD1_19 3.64 N_85 3.64 C_81 Q133 1 -0.5754 0.6406 1.0338 1.00000 0.05 0.68 1.21 CB_5 2.43 CA_5 2.79 C_5 3.11 N_6 Q134 1 -1.0866 0.6997 1.0176 1.00000 0.05 0.68 3.16 O_10 3.34 CD_13 3.35 CB_13 3.61 CG_13 Q135 1 -0.8005 0.6238 0.2626 1.00000 0.05 0.68 1.71 O_100 2.81 C_100 2.94 O_126 3.33 CB_100 Q136 1 -1.0629 1.3359 0.7684 1.00000 0.05 0.68 3.49 CB_85 3.69 OG_85 4.23 CG2_118 4.29 CA_85 Q137 1 -0.2820 0.7808 0.0263 1.00000 0.05 0.67 1.96 CZ2_62 2.32 CH2_62 3.28 CE2_62 3.72 CZ3_62 Q138 1 -0.5159 1.1022 0.3055 1.00000 0.05 0.67 0.62 CB_60 1.27 CA_60 1.29 OG_60 1.96 C_60 Q139 1 -0.0760 1.0395 0.4253 1.00000 0.05 0.67 2.47 O_45 2.97 O_76 3.60 NZ_97 3.66 C_45 Q140 1 -0.6271 0.8820 0.1339 1.00000 0.05 0.67 1.89 CD2_75 2.97 CB_73 2.98 CG_75 3.11 CD1_75 Q141 1 -0.2941 0.2649 0.5654 1.00000 0.05 0.67 3.05 N_117 3.70 CA_116 3.79 CZ2_111 3.88 CA_117 Q142 1 -0.5008 0.8228 0.0415 1.00000 0.05 0.67 1.79 CZ3_62 2.13 CE3_62 3.07 CH2_62 3.48 CD2_62 Q143 1 -0.5154 0.6171 0.9236 1.00000 0.05 0.67 2.23 CG1_29 2.70 CE3_123 3.11 CB_5 3.20 CZ_38 Q144 1 -0.4565 0.2850 0.4802 1.00000 0.05 0.67 3.34 CE1_23 3.79 CZ_23 3.82 CD1_23 3.98 O_22 Q145 1 -0.1786 0.9601 0.4293 1.00000 0.05 0.66 2.61 CB_44 2.64 ND2_46 3.14 OD2_52 3.33 C_44 Q146 1 -0.5373 0.5234 0.5777 1.00000 0.05 0.66 0.46 SD_105 1.78 CE_105 2.21 CG_105 3.24 CB_105 Q147 1 -0.0437 1.0684 0.2277 1.00000 0.05 0.66 1.95 O_46 2.05 CA_47 2.42 C_47 2.45 C_46 Q148 1 -0.9412 0.5988 0.3331 1.00000 0.05 0.66 2.40 NH2_21 3.45 CZ_21 3.63 CG2_109 3.71 NH1_21 Q149 1 0.1583 0.3754 0.4073 1.00000 0.05 0.66 2.69 OD1_113 3.07 O_65 3.39 CD_21 3.57 CG_113 Q150 1 -0.5210 0.2528 0.7280 1.00000 0.05 0.66 2.54 OG_24 2.95 O_41 3.45 CB_24 3.78 CB_41 Q151 1 -0.3205 1.1238 0.0244 1.00000 0.05 0.66 1.95 O_70 2.45 C_70 2.54 CB_70 2.82 CG_70 Q152 1 -1.0754 0.5388 0.8779 1.00000 0.05 0.66 3.96 CE_13 4.07 CG_13 4.12 NZ_13 4.23 CB_18 Q153 1 -0.4373 0.7727 0.4078 1.00000 0.05 0.66 3.41 O_107 3.43 NE1_108 3.49 CD1_108 3.81 CE2_108 Q154 1 -0.8818 0.6812 0.3904 1.00000 0.05 0.66 2.12 OG_100 2.31 O_96 2.97 OH_20 3.09 CB_100 Q155 1 -0.4775 0.3026 0.5383 1.00000 0.05 0.66 3.08 O_22 3.14 CD1_23 3.34 CE1_23 3.94 OG1_43 Q156 1 -0.5220 0.2773 0.8169 1.00000 0.05 0.66 2.42 CB_121 2.95 CA_121 3.00 N_121 3.28 CG_121 Q157 1 -1.2243 0.8977 0.8338 1.00000 0.05 0.65 3.07 O_14 3.42 CA_15 3.47 ND2_37 3.58 CG_15 Q158 1 -0.2072 1.2360 0.1529 1.00000 0.05 0.65 3.37 CA_49 3.64 NH2_45 4.21 N_49 4.53 C_49 Q159 1 -0.4430 0.8341 -0.0009 1.00000 0.05 0.65 1.67 CZ3_62 2.36 CH2_62 2.84 CE3_62 3.68 CZ2_62 Q160 1 -0.3745 0.8033 0.9191 1.00000 0.05 0.65 1.91 OD1_37 2.28 CG_37 2.59 ND2_37 3.04 NZ_33 Q161 1 -0.9611 1.1040 0.6072 1.00000 0.05 0.65 0.65 CB_90 1.94 CA_90 2.63 C_90 3.06 N_90 Q162 1 -0.8615 1.1441 0.7978 1.00000 0.05 0.65 0.37 O_85 1.49 C_85 2.44 CA_85 2.58 N_86 Q163 1 -0.4161 0.8657 -0.0227 1.00000 0.05 0.65 2.63 CZ3_62 2.84 CH2_62 2.93 ND2_37 3.59 O_37 Q164 1 -0.1410 0.6969 0.7002 1.00000 0.05 0.65 3.01 O_34 3.07 NH2_114 3.21 CD2_34 3.27 CA_34 Q165 1 -0.2929 0.7222 0.9217 1.00000 0.05 0.64 0.79 NZ_33 2.28 CE_33 2.80 OD1_37 3.12 CD_33 Q166 1 -0.4232 1.0143 0.4595 1.00000 0.05 0.64 0.38 CA_52 1.15 C_52 1.64 N_52 1.74 CB_52 Q167 1 -0.8741 1.1415 0.8864 1.00000 0.05 0.64 1.55 CA_86 1.94 C_86 1.96 O_86 2.60 N_86 Q168 1 -0.1876 0.7701 0.7126 1.00000 0.05 0.64 2.84 O_34 3.22 NZ_96 3.56 C_34 3.58 O_15 Q169 1 -0.5951 0.6610 0.8807 1.00000 0.05 0.64 1.11 CG1_29 1.84 CB_29 2.33 CG2_29 2.49 CA_29 Q170 1 -0.3317 1.1368 0.0365 1.00000 0.05 0.64 1.85 O_70 2.25 CB_70 2.30 C_70 2.41 CG_70 Q171 1 -0.8590 0.6705 1.2114 1.00000 0.05 0.64 3.12 N_128 3.55 CA_127 3.56 CB_128 3.59 CB_6 Q172 1 -1.0572 0.6390 0.7578 1.00000 0.05 0.63 1.49 CA_16 1.91 C_16 2.30 O_16 2.81 N_16 Q173 1 -0.5545 0.6002 0.6647 1.00000 0.05 0.63 1.51 CA_28 2.23 O_27 2.27 N_28 2.39 C_28 Q174 1 -0.0591 1.0504 0.2486 1.00000 0.05 0.63 1.33 O_46 1.51 C_46 1.74 N_47 1.88 CA_47 Q175 1 -0.7240 0.9245 0.1757 1.00000 0.05 0.63 1.22 CD1_75 1.25 CG_75 1.84 CD2_75 1.87 CB_75 Q176 1 -0.6082 0.3164 0.5563 1.00000 0.05 0.63 0.55 O_22 1.13 C_22 2.04 CA_22 2.34 N_23 Q177 1 -1.1391 0.9421 0.9453 1.00000 0.05 0.63 2.74 NH1_14 2.76 CD_14 2.81 CE1_15 3.12 ND1_15 Q178 1 -0.8997 1.3110 0.8900 1.00000 0.05 0.63 3.72 CB_86 3.77 N_86 3.96 OG_86 4.17 CA_86 Q179 1 -0.3383 0.9385 0.0986 1.00000 0.05 0.62 1.41 CG_61 1.59 CD_61 1.65 NE_61 2.67 CB_61 Q180 1 -1.1873 1.0542 0.8812 1.00000 0.05 0.62 2.50 OD2_87 2.81 OG1_89 2.94 NE2_15 3.00 NH1_14 Q181 1 -0.8438 1.1905 0.4856 1.00000 0.05 0.62 1.07 O_79 1.57 C_79 2.16 N_80 2.41 CA_80 Q182 1 -0.3285 0.3796 0.7191 1.00000 0.05 0.62 1.01 CG1_120 2.14 CB_120 2.68 CA_120 3.19 OG1_118 Q183 1 -1.0619 1.2548 1.0190 1.00000 0.05 0.62 2.79 OG_86 3.23 CB_86 4.57 CA_86 4.76 C_86 Q184 1 -0.3780 1.1586 0.1002 1.00000 0.05 0.62 1.60 N_70 2.03 C_69 2.04 CD_70 2.09 O_70 Q185 1 -0.7755 0.8399 0.7472 1.00000 0.05 0.62 2.86 CE_12 3.47 CD1_88 3.53 CG_12 3.55 CG2_92 Q186 1 -0.2838 0.9355 0.1183 1.00000 0.05 0.62 1.76 NE_61 2.01 CZ_61 2.49 NH2_61 2.56 CG_61 Q187 1 -0.3744 1.0689 0.7626 1.00000 0.05 0.61 3.83 CA_42 3.88 ND2_39 3.97 CB_42 4.15 CG_39 Q188 1 -0.9895 1.3124 0.8556 1.00000 0.05 0.61 2.87 N_86 3.20 OG_86 3.36 CA_85 3.42 OG_85 Q189 1 -0.2443 0.8848 0.1289 1.00000 0.05 0.61 3.33 NE_61 3.34 OD2_48 3.45 CZ_61 3.45 NH2_61 Q190 1 -0.1189 0.1168 0.5025 1.00000 0.05 0.61 3.19 CA_117 3.72 CD1_78 3.88 N_117 4.02 O_77 Q191 1 -0.2839 0.8425 0.3585 1.00000 0.05 0.61 2.71 OD1_52 3.24 CG_52 3.36 OD2_52 3.69 ND2_59 Q192 1 -0.0609 1.0216 0.3543 1.00000 0.05 0.61 1.89 O_45 2.85 CA_46 2.89 C_45 3.24 C_46 Q193 1 -0.3722 0.5953 1.0643 1.00000 0.05 0.61 5.19 CZ3_123 5.66 CB_5 5.72 OD1_101 5.79 ND2_103 Q194 1 -1.0355 0.7054 0.4915 1.00000 0.05 0.61 2.91 OH_20 3.55 CE1_20 3.67 CZ_20 4.48 CD_96 Q195 1 -0.2974 0.4811 0.7169 1.00000 0.05 0.61 0.34 SG_30 1.84 SG_115 2.00 CB_30 2.74 CB_115 Q196 1 -0.9046 1.1651 0.6614 1.00000 0.05 0.61 0.39 O_82 1.24 C_82 2.14 N_83 2.53 CA_82 Q197 1 -0.0955 0.6501 0.6023 1.00000 0.05 0.60 3.22 NH2_114 3.37 CD_114 3.46 O_34 3.69 CE1_20 Q198 1 -0.2601 1.1723 0.3099 1.00000 0.05 0.60 1.38 CD_45 1.58 NE_45 1.66 CG_45 2.46 CZ_45 Q199 1 -0.6443 1.4590 0.2905 1.00000 0.05 0.60 3.39 O_66 3.45 O_67 3.50 C_67 3.50 CA_100 Q200 1 -0.1789 0.5845 0.2997 1.00000 0.05 0.60 2.83 O_106 3.33 NE_112 3.75 O_107 3.75 NH2_112 Shortest distances between peaks (including symmetry equivalents) 3 8 0.33 20 24 0.36 17 32 0.36 29 31 0.37 64 109 0.41 80 100 0.42 39 41 0.46 151 170 0.51 94 96 0.58 105 106 0.58 96 102 0.81 128 133 0.82 118 182 0.87 131 184 0.96 147 174 0.98 56 71 1.09 58 92 1.23 83 99 1.31 94 102 1.37 2 5 1.38 25 34 1.40 28 33 1.44 159 163 1.48 43 125 1.50 113 128 1.51 113 133 1.52 126 197 1.57 47 73 1.62 186 189 1.62 39 190 1.65 26 35 1.66 69 137 1.70 179 186 1.74 64 100 1.78 11 69 1.78 41 190 1.79 144 155 1.89 28 72 1.89 142 159 1.90 100 109 1.97 33 72 2.01 64 80 2.03 18 112 2.05 11 137 2.09 27 190 2.09 170 184 2.09 164 168 2.10 102 111 2.11 27 41 2.11 54 61 2.11 57 199 2.17 78 155 2.18 96 122 2.18 53 189 2.20 78 144 2.21 72 149 2.24 52 153 2.24 23 90 2.26 80 109 2.28 94 122 2.32 22 147 2.33 139 192 2.33 14 123 2.34 42 79 2.34 27 39 2.36 15 174 2.36 131 170 2.38 140 175 2.38 63 101 2.39 46 168 2.40 20 172 2.41 120 148 2.41 107 178 2.42 160 163 2.44 9 17 2.46 102 122 2.46 97 110 2.47 84 108 2.48 53 186 2.50 47 142 2.50 104 116 2.51 21 117 2.52 37 78 2.53 81 127 2.53 28 149 2.53 124 187 2.54 34 177 2.54 48 147 2.54 60 103 2.55 151 184 2.55 129 148 2.55 22 174 2.55 24 172 2.57 55 63 2.57 50 162 2.58 9 29 2.58 71 165 2.58 45 156 2.62 66 90 2.63 105 192 2.63 69 82 2.63 160 165 2.64 15 147 2.64 59 81 2.66 85 117 2.66 42 192 2.66 5 38 2.68 9 31 2.70 159 160 2.70 70 154 2.70 135 171 2.70 36 50 2.71 47 140 2.71 128 143 2.71 15 198 2.72 104 134 2.74 13 113 2.74 76 126 2.75 12 50 2.75 8 84 2.75 26 80 2.77 30 191 2.77 114 172 2.77 9 32 2.78 61 196 2.79 131 151 2.80 77 184 2.82 11 165 2.83 143 169 2.84 36 196 2.84 96 111 2.85 26 100 2.87 3 84 2.89 42 139 2.90 162 167 2.90 179 189 2.90 106 192 2.91 69 163 2.92 46 164 2.92 2 125 2.92 15 79 2.92 30 49 2.92 81 117 2.92 116 165 2.93 178 188 2.94 104 137 2.95 14 66 2.95 107 167 2.96 21 54 2.97 38 125 2.98 85 188 2.98 36 61 2.98 Time profile in seconds ----------------------- 0.53: Read and process instructions 0.00: Fit rigid groups 2.66: Interpret restraints etc. 1.29: Generate connectivity array 3.91: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.05: Generate CHIV restraints 3.24: Check if bonds in residues restrained 0.14: Generate DELU restraints 0.25: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 2.80: Analyse other restraints etc. 3.36: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.03: OSF, H-atoms from difference map 7.80: Set up l.s. refinement 0.53: Generate idealized H-atoms 946.48: Structure factors and derivatives 67.41: Sum l.s. matrices 11.18: Generate and apply antibumping restraints 2.06: Apply other restraints 36.31: Solve l.s. equations 0.00: Generate HTAB table 2.19: Other dependent quantities, CIF, tables 0.62: Analysis of variance 2.09: Merge reflections for Fourier and .fcf 1.47: Fourier summations 5.09: Peaksearch 1.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + p1lys_1 finished at 12:37:42 Total CPU time: 1101.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++