*HEADER    BLOOD CLOTTING                          19-FEB-99   1F7M              
*TITLE     THE FIRST EGF-LIKE DOMAIN FROM HUMAN BLOOD COAGULATION FVII,          
*TITLE    2 NMR, MINIMIZED AVERAGE STRUCTURE                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BLOOD COAGULATION FACTOR VII;                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: FIRST EGF-LIKE DOMAIN;                                     
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: CALCIUM BOUND FORM                                    
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI                                  
*KEYWDS    FACTOR VII, BLOOD COAGULATION, EGF-LIKE DOMAIN                        
*EXPDTA    NMR                                                                   
*AUTHOR    Y.-H.KAO, G.F.LEE, Y.WANG, M.A.STAROVASNIK, R.F.KELLEY,               
*AUTHOR   2 M.W.SPELLMAN, L.LERNER                                               
*REVDAT   1   16-JUN-99 1F7M    0                                                
#### constraint NOE
set message=on echo=off end

CLASSIFICATION rsix

assign (resid    1 and  name HA   )(resid    1 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N998   V_67.11  S_AQ    

assign (resid    1 and  name HB#  )(resid    1 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N1162  V_30.21  S_Q1    

assign (resid    2 and  name HA   )(resid    2 and  name HB#  ) 2.7 0.9 0.0 ! A_r      N_N1375  V_56.5   S_AQ    

assign (resid    2 and  name HB#  )(resid   21 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N1376  V_9.538  S_Q1    

assign (resid    2 and  name HB#  )(resid   21 and  name HD2# ) 6.0 4.2 0.5 ! A_r      N_N1378  V_2.005  S_Q2    

assign (resid    5 and  name HA   )(resid    5 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N1018  V_55.98  S_AQ    

assign (resid    5 and  name HA   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1212  V_12.27  S_AP    

assign (resid    5 and  name HB#  )(resid    5 and  name HG#  ) 5.0 3.2 0.0 ! A_o      N_N1020  V_265.2  S_QQ    

assign (resid    5 and  name HB#  )(resid    6 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N624   V_22.35  S_QA    

assign (resid    5 and  name HB#  )(resid   23 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1104  V_4.757  S_QA    

assign (resid    5 and  name HB#  )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N1065  V_18.97  S_Q1    

assign (resid    5 and  name HB#  )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_lr     N_N1066  V_33.15  S_Q2    

assign (resid    5 and  name HB#  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1218  V_55.17  S_QP    

assign (resid    5 and  name HB#  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N961   V_22.87  S_QP    

assign (resid    5 and  name HE21 )(resid    5 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N1299  V_16.06  S_aQ    

assign (resid    5 and  name HE21 )(resid    5 and  name HG#  ) 3.3 1.5 0.0 ! A_       N_N1298  V_51.03  S_aQ    

assign (resid    5 and  name HE22 )(resid    5 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N974   V_22     S_aQ    

assign (resid    5 and  name HG#  )(resid   23 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1103  V_16.17  S_QA    

assign (resid    5 and  name HG#  )(resid   23 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N813   V_4.435  S_QA    

assign (resid    5 and  name HG#  )(resid   24 and  name HB#  ) 5.0 3.2 1.0 ! A_       N_N1069  V_5.066  S_Q2    

assign (resid    5 and  name HG#  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1217  V_18.53  S_QP    

assign (resid    5 and  name HG#  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N963   V_36.47  S_QP    

assign (resid    5 and  name HN   )(resid    5 and  name HB#  ) 3.3 1.5 0.0 ! A_       N_N7     V_39.46  S_AQ    

assign (resid    5 and  name HN   )(resid    5 and  name HG#  ) 5.0 3.2 0.0 ! A_       N_N5     V_15.86  S_AQ    

assign (resid    9 and  name HA   )(resid    9 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N996   V_105.2  S_AQ    

assign (resid    9 and  name HB#  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_       N_N1016  V_10.77  S_Q1    

assign (resid    9 and  name HB#  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_       N_N1341  V_7.249  S_Q2    

assign (resid    9 and  name HB#  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N844   V_3.168  S_QA    

assign (resid   10 and  name HB#  )(resid   24 and  name HD#  ) 5.0 3.2 1.0 ! A_r      N_N965   V_5.828  S_2P    

assign (resid   10 and  name HB#  )(resid   24 and  name HE#  ) 5.0 3.2 1.0 ! A_lr     N_N1222  V_15.62  S_2P    

assign (resid   10 and  name HG1  )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_r      N_N968   V_7.446  S_1P    

assign (resid   10 and  name HG2  )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N969   V_7.798  S_2P    

assign (resid   10 and  name HG1  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_r      N_N1223  V_9.128  S_1P    

assign (resid   10 and  name HG2  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1224  V_10.23  S_2P    

assign (resid   12 and  name HA   )(resid   12 and  name HB#  ) 5.0 3.2 0.0 ! A_l      N_N80    V_22.34  S_AQ    

assign (resid   12 and  name HB#  )(resid   12 and  name HG#  ) 2.7 0.9 1.0 ! A_       N_N327   V_52.37  S_Q1    

assign (resid   12 and  name HB#  )(resid   13 and  name HD21 ) 6.0 4.2 0.0 ! A_lr     N_N791   V_13.57  S_Qa    

assign (resid   12 and  name HB#  )(resid   13 and  name HD22 ) 6.0 4.2 0.0 ! A_lr     N_N906   V_9.473  S_Qa    

assign (resid   12 and  name HB#  )(resid   38 and  name HA   ) 5.0 3.2 0.0 ! A_lr     N_N1032  V_39.62  S_QA    

assign (resid   13 and  name HB1  )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N935   V_29.74  S_RP    

assign (resid   13 and  name HB1  )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N922   V_13.91  S_RP    

assign (resid   13 and  name HB2  )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N1184  V_33.45  S_SP    

assign (resid   13 and  name HB2  )(resid   32 and  name HE#  ) 5.0 3.2 0.0 ! A_or     N_N1186  V_36.06  S_SP    

assign (resid   13 and  name HD21 )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1283  V_15.82  S_aP    

assign (resid   13 and  name HD21 )(resid   32 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N799   V_6.352  S_aP    

assign (resid   13 and  name HD22 )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_o      N_N909   V_158    S_aP    

assign (resid   16 and  name HA   )(resid   16 and  name HB#  ) 3.3 1.5 0.0 ! A_lr     N_N111   V_61.07  S_AQ    

assign (resid   16 and  name HB#  )(resid   17 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N689   V_21.22  S_QA    

assign (resid   16 and  name HB#  )(resid   27 and  name HB1  ) 5.0 3.2 0.0 ! A_lr     N_N1095  V_19.77  S_QS    

assign (resid   16 and  name HB#  )(resid   27 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N1013  V_32.57  S_QR    

assign (resid   16 and  name HB#  )(resid   27 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N889   V_9.607  S_QP    

assign (resid   16 and  name HB#  )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N594   V_5.748  S_QA    

assign (resid   18 and  name HB1  )(resid   18 and  name HG#  ) 5.0 3.2 0.0 ! A_or     N_N144   V_53.07  S_1Q    

assign (resid   18 and  name HB2  )(resid   18 and  name HG#  ) 5.0 3.2 0.0 ! A_or     N_N143   V_45.8   S_2Q    

assign (resid   18 and  name HB1  )(resid   27 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N893   V_20.84  S_1P    

assign (resid   18 and  name HB2  )(resid   27 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N894   V_32.94  S_2P    

assign (resid   18 and  name HB1  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1200  V_20.84  S_1P    

assign (resid   18 and  name HB2  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1201  V_32.94  S_2P    

assign (resid   18 and  name HD#  )(resid   18 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N136   V_6.717  S_QQ    

assign (resid   18 and  name HD#  )(resid   19 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N704   V_4.829  S_QA    

assign (resid   18 and  name HD#  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N895   V_22.83  S_QP    

assign (resid   18 and  name HD#  )(resid   27 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N1202  V_23.01  S_QA    

assign (resid   18 and  name HG#  )(resid   18 and  name HD#  ) 2.7 0.9 0.0 ! A_       N_N142   V_218.2  S_QQ    

assign (resid   18 and  name HG#  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N896   V_20.51  S_QP    

assign (resid   18 and  name HG#  )(resid   27 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N1203  V_20.51  S_QA    

assign (resid   18 and  name HN   )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_       N_N613   V_2.999  S_AP    

assign (resid   20 and  name HA   )(resid   20 and  name HG#  ) 3.3 1.5 0.0 ! A_r      N_N162   V_46.94  S_AQ    

assign (resid   20 and  name HB2  )(resid   20 and  name HG#  ) 2.7 0.9 0.0 ! A_       N_N165   V_80.63  S_RQ    

assign (resid   20 and  name HG#  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N987   V_16.39  S_QA    

assign (resid   20 and  name HG#  )(resid   25 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N1365  V_11.82  S_QA    

assign (resid   20 and  name HG#  )(resid   25 and  name HD1# ) 5.0 3.2 0.5 ! A_       N_N1126  V_13.39  S_Qm    

assign (resid   20 and  name HG#  )(resid   25 and  name HG11 ) 5.0 3.2 0.0 ! A_       N_N1366  V_10.23  S_Q1    

assign (resid   20 and  name HG#  )(resid   25 and  name HG12 ) 5.0 3.2 0.0 ! A_       N_N1367  V_6.049  S_Q2    

assign (resid   20 and  name HG#  )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_r      N_N1121  V_11.02  S_Qm    

assign (resid   20 and  name HG#  )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N660   V_7.874  S_QA    

assign (resid   20 and  name HN   )(resid   20 and  name HG#  ) 5.0 3.2 0.0 ! A_       N_N157   V_14.87  S_AQ    

assign (resid   22 and  name HA   )(resid   22 and  name HB#  ) 5.0 3.2 0.0 ! A_l      N_N1345  V_29.21  S_AQ    

assign (resid   22 and  name HA   )(resid   22 and  name HG#  ) 3.3 1.5 0.0 ! A_l      N_N1346  V_73.16  S_AQ    

assign (resid   23 and  name HA   )(resid   23 and  name HB#  ) 2.7 0.9 0.0 ! A_r      N_N218   V_57.74  S_AQ    

assign (resid   23 and  name HA   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N953   V_11.43  S_AP    

assign (resid   23 and  name HA   )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1209  V_3.724  S_AP    

assign (resid   23 and  name HB#  )(resid   23 and  name HG#  ) 5.0 3.2 1.0 ! A_o      N_N1160  V_104.8  S_Q1    

assign (resid   24 and  name HD#  )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N959   V_55.91  S_P2    

assign (resid   24 and  name HD#  )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_o      N_N1214  V_65     S_P1    

assign (resid   24 and  name HD#  )(resid   25 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N955   V_10.13  S_PA    

assign (resid   24 and  name HD#  )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1320  V_10.3   S_PA    

assign (resid   24 and  name HD#  )(resid   26 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N951   V_2.07   S_PA    

assign (resid   24 and  name HD#  )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1318  V_4.613  S_PA    

assign (resid   24 and  name HD#  )(resid   35 and  name HG#  ) 6.0 4.2 0.0 ! A_o      N_N967   V_4.37   S_PQ    

assign (resid   24 and  name HD#  )(resid   36 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N1208  V_0.8091 S_PA    

assign (resid   24 and  name HE#  )(resid   24 and  name HB2  ) 6.0 4.2 0.0 ! A_       N_N1215  V_23.8   S_P2    

assign (resid   24 and  name HE#  )(resid   24 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N958   V_20.49  S_P1    

assign (resid   24 and  name HE#  )(resid   25 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N1211  V_3.877  S_PA   *M 5.5/6.5

assign (resid   24 and  name HE#  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_       N_N1321  V_4.196  S_PA   *M 5.5/6.5  

assign (resid   24 and  name HE#  )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1319  V_3.94   S_PA    

assign (resid   24 and  name HE#  )(resid   35 and  name HG#  ) 6.0 4.2 0.0 ! A_o      N_N1220  V_12.34  S_PQ    

assign (resid   24 and  name HE#  )(resid   36 and  name HA   ) 6.0 4.2 0.0 ! A_o      N_N949   V_8.692  S_PA    

assign (resid   24 and  name HN   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N771   V_16.7   S_AP    

assign (resid   24 and  name HN   )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_r      N_N1317  V_6.644  S_AP   *M 5.5/6.5 

assign (resid   25 and  name HD1# )(resid   27 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N899   V_20.77  S_mP    

assign (resid   25 and  name HD1# )(resid   27 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N1204  V_20.4   S_mP    

assign (resid   25 and  name HG2# )(resid   27 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N898   V_20.77  S_mP    

assign (resid   25 and  name HG2# )(resid   27 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N1205  V_20.28  S_mP    

assign (resid   27 and  name HD#  )(resid   27 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N891   V_19.32  S_PS    

assign (resid   27 and  name HD#  )(resid   27 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N892   V_29.09  S_PR    

assign (resid   27 and  name HE#  )(resid   27 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N1198  V_19.32  S_PS    

assign (resid   27 and  name HE#  )(resid   27 and  name HB2  ) 5.0 3.2 0.0 ! A_l      N_N1199  V_28.55  S_PR    

assign (resid   27 and  name HN   )(resid   27 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N599   V_15.78  S_AP    

assign (resid   28 and  name HB1  )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N929   V_5.532  S_RP    

assign (resid   29 and  name HA   )(resid   29 and  name HB#  ) 5.0 3.2 0.0 ! A_or     N_N319   V_55.38  S_AQ    

assign (resid   29 and  name HB#  )(resid   29 and  name HG   ) 5.0 3.2 0.0 ! A_o      N_N1364  V_528.3  S_QA    

assign (resid   29 and  name HB#  )(resid   31 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N854   V_12.71  S_QA    

assign (resid   29 and  name HB#  )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N934   V_19.34  S_QP    

assign (resid   29 and  name HB#  )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_r      N_N921   V_4.36   S_QP    

assign (resid   29 and  name HB#  )(resid   32 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N913   V_2.919  S_QA    

assign (resid   29 and  name HD2# )(resid   32 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N1185  V_21.07  S_2P    

assign (resid   29 and  name HD1# )(resid   32 and  name HD#  ) 6.0 4.2 0.5 ! A_r      N_N937   V_6.296  S_1P    

assign (resid   29 and  name HD*  )(resid   32 and  name HE#  ) 6.0 4.2 2.5 ! A_lr     N_N925   V_8.668  S_1P    

assign (resid   29 and  name HG   )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N936   V_65.36  S_AP  *M 4.3/6.5  

assign (resid   29 and  name HG   )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N923   V_19.8   S_AP    

assign (resid   29 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N744   V_12.19  S_AP    

assign (resid   31 and  name HB#  )(resid   32 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N938   V_35.27  S_mP    

assign (resid   31 and  name HB#  )(resid   32 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N924   V_37.07  S_mP    

assign (resid   31 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N855   V_9.84   S_AP    

assign (resid   31 and  name HN   )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_       N_N1306  V_2.304  S_AP    

assign (resid   32 and  name HA   )(resid   33 and  name HB#  ) 5.0 3.2 0.0 ! A_       N_N994   V_4.747  S_AQ    

assign (resid   32 and  name HD#  )(resid   32 and  name HB1  ) 5.0 3.2 0.0 ! A_o      N_N932   V_64.64  S_PS    

assign (resid   32 and  name HD#  )(resid   32 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N933   V_53.36  S_PR   *M 2.7/3.3 

assign (resid   32 and  name HD#  )(resid   33 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1327  V_10.32  S_PA    

assign (resid   32 and  name HD#  )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N725   V_3.649  S_PA    

assign (resid   32 and  name HD#  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N928   V_32.39  S_PA    

assign (resid   32 and  name HD#  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N931   V_30.09  S_PQ    

assign (resid   32 and  name HD#  )(resid   40 and  name HE1  ) 6.0 4.2 0.0 ! A_r      N_N1259  V_0.8942 S_PA    

assign (resid   32 and  name HD#  )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1322  V_5.608  S_PA    

assign (resid   32 and  name HE#  )(resid   32 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N919   V_17.72  S_PS    

assign (resid   32 and  name HE#  )(resid   32 and  name HB2  ) 6.0 4.2 0.0 ! A_       N_N920   V_6.963  S_PR   *M 5.0/6.0 

assign (resid   32 and  name HE#  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N917   V_7.876  S_PA    

assign (resid   32 and  name HE#  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_l      N_N918   V_26.61  S_PQ    

assign (resid   32 and  name HE#  )(resid   40 and  name HE1  ) 5.0 3.2 0.0 ! A_r      N_N1257  V_3.388  S_PA    

assign (resid   32 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N785   V_22.95  S_AP    

assign (resid   32 and  name HN   )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_r      N_N1284  V_3.17   S_AP    *M 5.5/6.5

assign (resid   32 and  name HZ   )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_       N_N914   V_6.315  S_AQ    *M 5.5/6.5

assign (resid   33 and  name HA   )(resid   33 and  name HB#  ) 3.3 1.5 0.0 ! A_lr     N_N397   V_105.4  S_AQ    

assign (resid   33 and  name HA   )(resid   33 and  name HG#  ) 3.3 1.5 0.0 ! A_r      N_N396   V_36.71  S_AQ    

assign (resid   33 and  name HB#  )(resid   34 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N809   V_65.38  S_QA    

assign (resid   33 and  name HB#  )(resid   39 and  name HB   ) 5.0 3.2 0.0 ! A_or     N_N1043  V_56.02  S_QA    

assign (resid   33 and  name HB#  )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_o      N_N1045  V_36.62  S_Qm    

assign (resid   33 and  name HB#  )(resid   41 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N1351  V_13.72  S_QA    

assign (resid   33 and  name HB#  )(resid   41 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N1368  V_30.03  S_QS    

assign (resid   33 and  name HB#  )(resid   41 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N1133  V_6.891  S_QR    

assign (resid   33 and  name HB#  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N1082  V_14.63  S_QQ    

assign (resid   33 and  name HB#  )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_l      N_N1134  V_25.8   S_Q2    

assign (resid   33 and  name HG#  )(resid   34 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N810   V_66.97  S_QA    

assign (resid   33 and  name HG#  )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_o      N_N1046  V_10.33  S_Qm    

assign (resid   33 and  name HN   )(resid   33 and  name HB#  ) 3.3 1.5 0.0 ! A_l      N_N395   V_72.36  S_AQ    

assign (resid   35 and  name HB2  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N417   V_36.99  S_2Q    

assign (resid   35 and  name HB1  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N419   V_20.96  S_1Q    

assign (resid   35 and  name HB1  )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_l      N_N425   V_81.51  S_1Q    

assign (resid   35 and  name HB2  )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_o      N_N426   V_359.1  S_2Q    

assign (resid   35 and  name HE   )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N430   V_9.816  S_AQ    

assign (resid   35 and  name HE   )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_       N_N433   V_5.861  S_AQ    

assign (resid   35 and  name HG#  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N421   V_40.32  S_QQ    

assign (resid   35 and  name HG#  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_or     N_N869   V_2.905  S_Qa    

assign (resid   35 and  name HG#  )(resid   36 and  name HD22 ) 6.0 4.2 0.0 ! A_or     N_N942   V_12.32  S_Qa    

assign (resid   39 and  name HA   )(resid   40 and  name HB#  ) 5.0 3.2 0.0 ! A_r      N_N1092  V_9.221  S_AQ    

assign (resid   39 and  name HG2# )(resid   40 and  name HB#  ) 6.0 4.2 0.5 ! A_       N_N1089  V_3.293  S_mQ    

assign (resid   40 and  name HA   )(resid   40 and  name HB#  ) 3.3 1.5 0.0 ! A_r      N_N499   V_50.48  S_AQ    

assign (resid   40 and  name HD2  )(resid   40 and  name HB#  ) 5.0 3.2 0.0 ! A_       N_N1310  V_13.1   S_AQ    

assign (resid   40 and  name HE1  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_l      N_N728   V_3.777  S_AQ    

assign (resid   41 and  name HB1  )(resid   41 and  name HE#  ) 6.0 4.2 0.0 ! A_o      N_N1194  V_27.71  S_SQ    

assign (resid   41 and  name HB2  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N528   V_8.476  S_RQ    

assign (resid   41 and  name HD#  )(resid   41 and  name HE#  ) 6.0 4.2 0.0 ! A_o      N_N522   V_28.08  S_QQ    

assign (resid   41 and  name HG#  )(resid   41 and  name HD#  ) 3.3 1.5 1.0 ! A_r      N_N525   V_38.12  S_2Q    

assign (resid   41 and  name HG1  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N534   V_11.08  S_1Q    

assign (resid   41 and  name HG2  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N539   V_10.39  S_2Q    

assign (resid   41 and  name HN   )(resid   41 and  name HD#  ) 6.0 4.2 0.0 ! A_o      N_N1197  V_17.33  S_AQ    

assign (resid   45 and  name HA   )(resid   45 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N567   V_8.473  S_AQ    

CLASSIFICATION cent 

assign (resid    1 and  name HA   )(resid    1 and  name HG#  ) 2.7 0.9 1.0 ! A_       N_N1161  V_40.27  S_A1    

assign (resid    4 and  name HA   )(resid    7 and  name HB#  ) 6.0 4.2 0.5 ! A_r      N_N1086  V_2.843  S_Am    

assign (resid    4 and  name HB2  )(resid    5 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N1255  V_33.75  S_2A    

assign (resid    4 and  name HB1  )(resid    5 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N699   V_40.27  S_1A    

assign (resid    4 and  name HB2  )(resid    7 and  name HB#  ) 5.0 3.2 0.5 ! A_       N_N1379  V_4.619  S_2m    

assign (resid    4 and  name HB1  )(resid    7 and  name HB#  ) 5.0 3.2 0.5 ! A_       N_N1380  V_7.584  S_1m    

assign (resid    4 and  name HB1  )(resid    7 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N807   V_5.26   S_1A    

assign (resid    4 and  name HB2  )(resid    7 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N1406  V_11.81  S_2A    

assign (resid    4 and  name HN   )(resid    4 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N1     V_274.9  S_AA    

assign (resid    4 and  name HN   )(resid    4 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N2     V_30.12  S_A1    

assign (resid    4 and  name HN   )(resid    4 and  name HB2  ) 3.3 1.5 0.0 ! A_l      N_N1256  V_26.07  S_A2    

assign (resid    4 and  name HN   )(resid    5 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N700   V_7.525  S_AA    

assign (resid    4 and  name HN   )(resid    7 and  name HB#  ) 6.0 4.2 0.5 ! A_       N_N789   V_0.8043 S_Am    

assign (resid    5 and  name HA   )(resid    5 and  name HE21 ) 5.0 3.2 0.0 ! A_or     N_N861   V_20.5   S_Aa    

assign (resid    5 and  name HA   )(resid    5 and  name HE22 ) 6.0 4.2 0.0 ! A_or     N_N977   V_14.12  S_Aa    

assign (resid    5 and  name HA   )(resid   24 and  name HB#  ) 6.0 4.2 1.0 ! A_o      N_N1021  V_12.66  S_A2    

assign (resid    5 and  name HN   )(resid    5 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N4     V_25.05  S_AA    

assign (resid    5 and  name HN   )(resid    5 and  name HE21 ) 5.0 3.2 0.0 ! A_       N_N1251  V_3.121  S_Aa    

assign (resid    5 and  name HN   )(resid    5 and  name HE22 ) 5.0 3.2 0.0 ! A_       N_N1252  V_3.221  S_Aa    

assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N628   V_21.35  S_AA    

assign (resid    6 and  name HA   )(resid    8 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N846   V_1.609  S_AA    

assign (resid    6 and  name HA   )(resid    9 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N820   V_3.606  S_AA    

assign (resid    6 and  name HA   )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1358  V_26.31  S_A2    

assign (resid    6 and  name HA   )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N1010  V_52.83  S_A1    

assign (resid    6 and  name HA   )(resid   10 and  name HG2  ) 6.0 4.2 0.0 ! A_lr     N_N1178  V_10.11  S_A2    

assign (resid    6 and  name HA   )(resid   10 and  name HG1  ) 6.0 4.2 0.0 ! A_l      N_N1027  V_4.344  S_A1    

assign (resid    6 and  name HA   )(resid   17 and  name HB1  ) 5.0 3.2 0.0 ! A_or     N_N1389  V_27.89  S_AR    

assign (resid    6 and  name HA   )(resid   17 and  name HB2  ) 6.0 4.2 0.0 ! A_lr     N_N1100  V_6.18   S_AS    

assign (resid    6 and  name HB#  )(resid    9 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N822   V_2.004  S_2A    

assign (resid    6 and  name HN   )(resid    6 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N16    V_50.05  S_AA    

assign (resid    6 and  name HN   )(resid    6 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N614   V_31.26  S_A2   *M 1/2 switched  

assign (resid    6 and  name HN   )(resid    6 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N615   V_21.26  S_A1   *M 3.3/4.3  

assign (resid    6 and  name HN   )(resid    7 and  name HB#  ) 6.0 4.2 0.5 ! A_       N_N623   V_2.962  S_Am    

assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N629   V_20.9   S_AA    

assign (resid    6 and  name HN   )(resid   19 and  name HB1  ) 6.0 4.2 0.0 ! A_       N_N1229  V_1.258  S_AR    

assign (resid    6 and  name HN   )(resid   19 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N627   V_8.156  S_AS    

assign (resid    7 and  name HB#  )(resid    8 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1085  V_2.969  S_mA    

assign (resid    7 and  name HB#  )(resid    9 and  name HN   ) 6.0 4.2 0.5 ! A_r      N_N823   V_3.912  S_mA    

assign (resid    7 and  name HN   )(resid    7 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N802   V_29.41  S_AA    

assign (resid    8 and  name HB1  )(resid    8 and  name HG#  ) 5.0 3.2 1.0 ! A_l      N_N1157  V_58.71  S_11    

assign (resid    8 and  name HB2  )(resid    8 and  name HG#  ) 5.0 3.2 1.0 ! A_o      N_N1158  V_68.92  S_21    

assign (resid    8 and  name HN   )(resid    8 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N25    V_13.4   S_AA    

assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N1290  V_19.72  S_AA    

assign (resid    8 and  name HN   )(resid   10 and  name HD2  ) 6.0 4.2 0.0 ! A_l      N_N1304  V_5.605  S_A2    

assign (resid    8 and  name HN   )(resid   10 and  name HD1  ) 6.0 4.2 0.0 ! A_l      N_N845   V_2.211  S_A1    

assign (resid    9 and  name HA   )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_r*o      N_N1011  V_38.43  S_A1 *M 2.7/4.3 

assign (resid    9 and  name HA   )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_r*o      N_N1357  V_29.99  S_A2 *M 2.7/4.3 

assign (resid    9 and  name HN   )(resid    9 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N31    V_103    S_AA    

assign (resid    9 and  name HN   )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_l      N_N1289  V_25.15  S_A2    

assign (resid    9 and  name HN   )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_l      N_N824   V_22.79  S_A1    

assign (resid   10 and  name HB2  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_       N_N1339  V_11.33  S_22    

assign (resid   10 and  name HB1  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_       N_N1340  V_9.976  S_12    

assign (resid   10 and  name HB1  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_       N_N53    V_8.108  S_11    

assign (resid   10 and  name HB2  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_       N_N54    V_9.224  S_21    

assign (resid   10 and  name HB#  )(resid   10 and  name HG#  ) 2.7 0.9 0.0 ! A_       N_N1359  V_41.68  S_11    

assign (resid   10 and  name HB2  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_r      N_N868   V_4.226  S_2a    

assign (resid   10 and  name HB1  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_or     N_N1315  V_2.532  S_1a    

assign (resid   10 and  name HB#  )(resid   36 and  name HD22 ) 6.0 4.2 1.0 ! A_or     N_N943   V_10.28  S_2a    

assign (resid   10 and  name HD1  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N834   V_23.66  S_1A    

assign (resid   10 and  name HD2  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N1296  V_14.02  S_2A    

assign (resid   10 and  name HG2  )(resid   10 and  name HD2  ) 3.3 1.5 0.0 ! A_       N_N1337  V_26.71  S_22    

assign (resid   10 and  name HG1  )(resid   10 and  name HD1  ) 3.3 1.5 0.0 ! A_r      N_N41    V_26.06  S_11    

assign (resid   10 and  name HG1  )(resid   10 and  name HD2  ) 3.3 1.5 0.0 ! A_       N_N1338  V_22.02  S_12    

assign (resid   10 and  name HG2  )(resid   10 and  name HD1  ) 3.3 1.5 0.0 ! A_       N_N51    V_23.5   S_21    

assign (resid   10 and  name HG1  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N837   V_17.69  S_1A    

assign (resid   10 and  name HG2  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N838   V_6.76   S_2A    

assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N735   V_101.8  S_AA    

assign (resid   11 and  name HA   )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N978   V_11.55  S_AA    

assign (resid   11 and  name HA   )(resid   36 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N1015  V_10.56  S_AR    

assign (resid   11 and  name HB1  )(resid   15 and  name HA#  ) 3.3 1.5 1.0 ! A_       N_N1062  V_18.71  S_R2    

assign (resid   11 and  name HB1  )(resid   15 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N881   V_4.287  S_RA    

assign (resid   11 and  name HB1  )(resid   16 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N1260  V_8.073  S_RA    

assign (resid   11 and  name HB1  )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N984   V_3.915  S_RA    

assign (resid   11 and  name HB1  )(resid   26 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1060  V_19.47  S_RR    

assign (resid   11 and  name HB1  )(resid   26 and  name HB2  ) 5.0 3.2 0.0 ! A_r      N_N1057  V_8.411  S_RS    

assign (resid   11 and  name HB2  )(resid   15 and  name HA#  ) 5.0 3.2 1.0 ! A_       N_N1102  V_8.649  S_S2    

assign (resid   11 and  name HB2  )(resid   15 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N879   V_2.052  S_SA    

assign (resid   11 and  name HB2  )(resid   17 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N1386  V_2.01   S_SR    

assign (resid   11 and  name HB2  )(resid   17 and  name HB2  ) 6.0 4.2 0.0 ! A_l      N_N1387  V_6.129  S_SS    

assign (resid   11 and  name HN   )(resid   11 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N59    V_19.47  S_AA    

assign (resid   11 and  name HN   )(resid   11 and  name HB2  ) 2.7 0.9 0.0 ! A_r      N_N63    V_28.93  S_AS    

assign (resid   11 and  name HN   )(resid   17 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N839   V_5.653  S_AS    

assign (resid   12 and  name HA   )(resid   13 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N673   V_89.31  S_AA    

assign (resid   12 and  name HA   )(resid   14 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N712   V_10.47  S_AA    

assign (resid   12 and  name HE21 )(resid   36 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N876   V_3.082  S_aR    

assign (resid   12 and  name HE22 )(resid   38 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N947   V_2.502  S_aS    

assign (resid   12 and  name HE22 )(resid   38 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N946   V_5.974  S_aR    

assign (resid   12 and  name HG#  )(resid   13 and  name HD21 ) 5.0 3.2 1.0 ! A_or     N_N793   V_18.18  S_2a    

assign (resid   12 and  name HG#  )(resid   13 and  name HD22 ) 5.0 3.2 1.0 ! A_lr     N_N904   V_10.02  S_2a    

assign (resid   12 and  name HG#  )(resid   38 and  name HA   ) 3.3 1.5 1.0 ! A_lr     N_N1049  V_28.55  S_2A    

assign (resid   12 and  name HN   )(resid   12 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N71    V_19.65  S_AA    

assign (resid   12 and  name HN   )(resid   12 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N72    V_39.11  S_A1    

assign (resid   12 and  name HN   )(resid   12 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N73    V_29.53  S_A2    

assign (resid   12 and  name HN   )(resid   15 and  name HN   ) 5.0 3.2 0.0 ! A_l      N_N746   V_8.877  S_AA    

assign (resid   12 and  name HN   )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N743   V_3.044  S_AA    

assign (resid   12 and  name HN   )(resid   37 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N738   V_13.13  S_AR    

assign (resid   12 and  name HN   )(resid   37 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N737   V_27.24  S_AS    

assign (resid   13 and  name HB1  )(resid   32 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N912   V_9.994  S_RA    

assign (resid   13 and  name HB2  )(resid   32 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N1188  V_16.61  S_SA    

assign (resid   13 and  name HB2  )(resid   37 and  name HB1  ) 6.0 4.2 0.0 ! A_l      N_N1087  V_5.837  S_SR    

assign (resid   13 and  name HD21 )(resid   37 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N795   V_4.569  S_aR    

assign (resid   13 and  name HD21 )(resid   37 and  name HB2  ) 6.0 4.2 0.0 ! A_       N_N796   V_1.417  S_aS    

assign (resid   13 and  name HD21 )(resid   38 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N797   V_26.83  S_aA    

assign (resid   13 and  name HD22 )(resid   38 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N903   V_19.05  S_aA    

assign (resid   13 and  name HN   )(resid   13 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N83    V_82.92  S_AA    

assign (resid   13 and  name HN   )(resid   13 and  name HD21 ) 5.0 3.2 0.0 ! A_       N_N679   V_3.164  S_Aa    

assign (resid   13 and  name HN   )(resid   13 and  name HD22 ) 5.0 3.2 0.0 ! A_       N_N681   V_2.427  S_Aa    

assign (resid   13 and  name HN   )(resid   14 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N678   V_13.06  S_AA  *M 4.3/3.3 

assign (resid   13 and  name HN   )(resid   15 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1249  V_2.516  S_AA    

assign (resid   14 and  name HA2  )(resid   29 and  name HD1# ) 5.0 3.2 2.5 ! A_       N_N1024  V_10.37  S_21   *M HD1#

assign (resid   14 and  name HA1  )(resid   29 and  name HD1# ) 4.3 3.7 2.5 ! A_l      N_N1023  V_26.54  S_11   *M HD1# ub=4.3

assign (resid   14 and  name HN   )(resid   15 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N714   V_22.56  S_AA   *M 3.3/2.7 

assign (resid   15 and  name HA1  )(resid   16 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N730   V_71.59  S_1A   *M 3.3/2.7/3.3

assign (resid   15 and  name HA2  )(resid   16 and  name HN   ) 2.7 0.9 0.0 ! A_lr     N_N731   V_35.91  S_2A   *M 3.3/2.7

assign (resid   15 and  name HA#  )(resid   27 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N595   V_3.304  S_1A    

assign (resid   15 and  name HA2  )(resid   28 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N1150  V_32.85  S_2A    

assign (resid   15 and  name HA1  )(resid   28 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N1151  V_19.26  S_1A    

assign (resid   15 and  name HN   )(resid   15 and  name HA2  ) 3.3 1.5 0.0 ! A_       N_N103   V_28.66  S_A1  *M 

assign (resid   15 and  name HN   )(resid   15 and  name HA1  ) 2.7 0.9 0.0 ! A_       N_N104   V_52.35  S_A2  *M HA1/HA2 switched

assign (resid   16 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N734   V_1.6    S_AA    

assign (resid   16 and  name HN   )(resid   27 and  name HB1  ) 6.0 4.2 0.0 ! A_l      N_N732   V_5.706  S_AS    

assign (resid   16 and  name HN   )(resid   27 and  name HB2  ) 5.0 3.2 0.0 ! A_l      N_N733   V_8.331  S_AR    

assign (resid   16 and  name HN   )(resid   27 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N598   V_17.39  S_AA    

assign (resid   17 and  name HA   )(resid   26 and  name HA   ) 2.7 0.9 0.0 ! A_r      N_N982   V_45.68  S_AA    

assign (resid   17 and  name HA   )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N590   V_104    S_AA    

assign (resid   17 and  name HN   )(resid   17 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N112   V_15.43  S_AA    

assign (resid   17 and  name HN   )(resid   17 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N113   V_44.65  S_AR    

assign (resid   17 and  name HN   )(resid   17 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N114   V_42.09  S_AS    

assign (resid   17 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N690   V_2.434  S_AA    

assign (resid   18 and  name HB2  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_lr     N_N1360  V_2.277  S_2m    

assign (resid   18 and  name HB1  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_lr     N_N1361  V_2.067  S_1m    

assign (resid   18 and  name HB2  )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N1129  V_7.432  S_2m    

assign (resid   18 and  name HB1  )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_l      N_N1130  V_9.539  S_1m    

assign (resid   18 and  name HN   )(resid   18 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N121   V_29.35  S_AA    

assign (resid   18 and  name HN   )(resid   24 and  name HB1  ) 6.0 4.2 0.0 ! A_or     N_N1400  V_31.57  S_A1    

assign (resid   18 and  name HN   )(resid   24 and  name HB2  ) 6.0 4.2 0.0 ! A_or     N_N1172  V_12.31  S_A2    

assign (resid   18 and  name HN   )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N607   V_5.73   S_Am    

assign (resid   18 and  name HN   )(resid   25 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N609   V_18.87  S_AA    

assign (resid   18 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N601   V_99.75  S_AA    

assign (resid   19 and  name HA   )(resid   19 and  name HB1  ) 2.7 0.9 0.0 ! A_r      N_N154   V_70.54  S_AR    

assign (resid   19 and  name HA   )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_or     N_N986   V_37.4   S_AA    

assign (resid   19 and  name HA   )(resid   24 and  name HB#  ) 5.0 3.2 1.0 ! A_or     N_N1156  V_40.98  S_A1    

assign (resid   19 and  name HN   )(resid   19 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N153   V_460.7  S_AA    

assign (resid   19 and  name HN   )(resid   19 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N151   V_56.18  S_AR    

assign (resid   20 and  name HA   )(resid   21 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N682   V_19.6   S_AA    

assign (resid   20 and  name HB1  )(resid   21 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N684   V_34.66  S_SA    

assign (resid   20 and  name HB1  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1140  V_3.68   S_SA    

assign (resid   20 and  name HB1  )(resid   25 and  name HD1# ) 5.0 3.2 0.5 ! A_       N_N1127  V_4.973  S_Sm    

assign (resid   20 and  name HB1  )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N1128  V_2.212  S_Sm    

assign (resid   20 and  name HB2  )(resid   21 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N683   V_30.42  S_RA    

assign (resid   20 and  name HB2  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1141  V_9.062  S_RA    

assign (resid   20 and  name HB2  )(resid   25 and  name HD1# ) 5.0 3.2 0.5 ! A_       N_N1124  V_7.826  S_Rm    

assign (resid   20 and  name HB2  )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N1123  V_4.815  S_Rm    

assign (resid   20 and  name HE21 )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N887   V_2.671  S_am    

assign (resid   20 and  name HE21 )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N885   V_1.55   S_am    

assign (resid   20 and  name HE22 )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N970   V_4.369  S_am    

assign (resid   20 and  name HE22 )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N971   V_1.215  S_am    

assign (resid   20 and  name HN   )(resid   20 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N156   V_46.6   S_AA    

assign (resid   20 and  name HN   )(resid   20 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N159   V_17.91  S_AR    

assign (resid   20 and  name HN   )(resid   23 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N778   V_3.606  S_AA    

assign (resid   20 and  name HN   )(resid   24 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N774   V_52.18  S_AA    

assign (resid   20 and  name HN   )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N775   V_4.148  S_A1    

assign (resid   20 and  name HN   )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_o      N_N1179  V_26     S_A2    

assign (resid   20 and  name HN   )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N663   V_5.946  S_AA    

assign (resid   21 and  name HA   )(resid   21 and  name HB#  ) 5.0 3.2 0.0 ! A_lr     N_N182   V_37.15  S_A1    

assign (resid   21 and  name HA   )(resid   21 and  name HB#  ) 5.0 3.2 0.0 ! A_o      N_N1348  V_30.54  S_A2    

assign (resid   21 and  name HN   )(resid   21 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N171   V_53.05  S_AA    

assign (resid   21 and  name HN   )(resid   21 and  name HD2# ) 5.0 3.2 0.5 ! A_r      N_N1245  V_5.702  S_A2    

assign (resid   21 and  name HN   )(resid   21 and  name HD1# ) 5.0 3.2 0.5 ! A_r      N_N1246  V_6.024  S_A1    

assign (resid   22 and  name HA   )(resid   23 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1287  V_23.22  S_AA   *M 3.3/4.3 

assign (resid   22 and  name HN   )(resid   23 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1238  V_8.469  S_AA    

assign (resid   23 and  name HA   )(resid   24 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N768   V_35.93  S_AA    

assign (resid   23 and  name HN   )(resid   23 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N214   V_22.34  S_AA    

assign (resid   24 and  name HA   )(resid   25 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N990   V_3.271  S_AA    

assign (resid   24 and  name HA   )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N992   V_2.581  S_Am    

assign (resid   24 and  name HA   )(resid   25 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N659   V_67.19  S_AA    

assign (resid   24 and  name HB1  )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N656   V_32.6   S_1A    *M 3.3/4.3

assign (resid   24 and  name HB2  )(resid   25 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N657   V_18.65  S_2A

assign (resid   24 and  name HB#  )(resid   26 and  name HA   ) 5.0 3.2 1.0 ! A_lr     N_N985   V_7.977  S_1A    

assign (resid   24 and  name HN   )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N221   V_14.58  S_AA    

assign (resid   25 and  name HA   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N983   V_4.17   S_AA    

assign (resid   25 and  name HA   )(resid   26 and  name HB1  ) 6.0 4.2 0.0 ! A_r      N_N1097  V_2.992  S_AR    *M 5.5/6.5

assign (resid   25 and  name HA   )(resid   26 and  name HB2  ) 6.0 4.2 0.0 ! A_lr     N_N1096  V_6.908  S_AS    

assign (resid   25 and  name HA   )(resid   26 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N706   V_105.9  S_AA    

assign (resid   25 and  name HB   )(resid   25 and  name HG12 ) 5.0 3.2 0.0 ! A_r      N_N261   V_24.03  S_A2    

assign (resid   25 and  name HB   )(resid   25 and  name HG11 ) 5.0 3.2 0.0 ! A_o      N_N247   V_174.8  S_A1    

assign (resid   25 and  name HB   )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N708   V_18.82  S_AA    

assign (resid   25 and  name HD1# )(resid   26 and  name HN   ) 6.0 4.2 0.5 ! A_r      N_N710   V_2.114  S_mA    

assign (resid   25 and  name HD1# )(resid   27 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N1207  V_20.4   S_mA    

assign (resid   25 and  name HG11 )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N256   V_7.437  S_1m    

assign (resid   25 and  name HG12 )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N265   V_9.459  S_2m    

assign (resid   25 and  name HG11 )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N709   V_3.619  S_1A    

assign (resid   25 and  name HG12 )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N711   V_2.442  S_2A    

assign (resid   25 and  name HG2# )(resid   26 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1403  V_1.257  S_mA    

assign (resid   25 and  name HG2# )(resid   26 and  name HN   ) 5.0 3.2 0.5 ! A_r      N_N707   V_8.461  S_mA    

assign (resid   25 and  name HG2# )(resid   27 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N1206  V_20.77  S_mA    

assign (resid   25 and  name HN   )(resid   25 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N233   V_20.06  S_AA    

assign (resid   25 and  name HN   )(resid   25 and  name HG12 ) 5.0 3.2 0.0 ! A_       N_N235   V_4.219  S_A2    

assign (resid   25 and  name HN   )(resid   25 and  name HG11 ) 5.0 3.2 0.0 ! A_       N_N241   V_1.6    S_A1    

assign (resid   25 and  name HN   )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N661   V_8.319  S_AA  *M 4.3/5.5  

assign (resid   26 and  name HA   )(resid   26 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N282   V_49.29  S_AR    

assign (resid   26 and  name HA   )(resid   26 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N281   V_30     S_AS  *M 2.7/3.3    

assign (resid   26 and  name HB1  )(resid   27 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N592   V_17.78  S_RA    

assign (resid   26 and  name HB1  )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1146  V_4.06   S_RA    

assign (resid   26 and  name HB1  )(resid   37 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N828   V_1.227  S_RA    

assign (resid   26 and  name HB2  )(resid   27 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N1101  V_7.345  S_SA    *M 4.3/5.5/6.0

assign (resid   26 and  name HB2  )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N980   V_8.026  S_SA    

assign (resid   26 and  name HB2  )(resid   37 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N829   V_2.686  S_SA    

assign (resid   26 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N277   V_10.09  S_AA    

assign (resid   26 and  name HN   )(resid   26 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N286   V_21.81  S_AR   *M 3.3/4.3

assign (resid   26 and  name HN   )(resid   26 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N278   V_35.14  S_AS    

assign (resid   27 and  name HB1  )(resid   28 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N688   V_11.11  S_SA    

assign (resid   27 and  name HN   )(resid   27 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N289   V_38.35  S_AA    

assign (resid   27 and  name HN   )(resid   27 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N292   V_17.78  S_AS    *M 3.3/4.3

assign (resid   27 and  name HN   )(resid   27 and  name HB2  ) 3.3 1.5 0.0 ! A_l      N_N291   V_47.26  S_AR    

assign (resid   28 and  name HA   )(resid   28 and  name HB1  ) 2.7 0.9 0.0 ! A_r      N_N302   V_51.01  S_AR    

assign (resid   28 and  name HA   )(resid   37 and  name HB2  ) 6.0 4.2 0.0 ! A_or     N_N1163  V_13.7   S_AS    

assign (resid   28 and  name HB1  )(resid   29 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N736   V_29.06  S_RA    

assign (resid   28 and  name HB1  )(resid   32 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N1080  V_45.89  S_RS   *M 2.7/3.3 

assign (resid   28 and  name HB1  )(resid   32 and  name HB2  ) 3.3 1.5 0.0 ! A_lr     N_N1077  V_74.88  S_RR    

assign (resid   28 and  name HB1  )(resid   32 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N782   V_6.609  S_RA    

assign (resid   28 and  name HB2  )(resid   32 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1110  V_50.13  S_SS  *M 3.3/4.3  

assign (resid   28 and  name HB2  )(resid   32 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N784   V_18.42  S_SA    

assign (resid   28 and  name HN   )(resid   28 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N298   V_464    S_AA    

assign (resid   28 and  name HN   )(resid   28 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N299   V_17.56  S_AR   *M 3.3/4.3 

assign (resid   28 and  name HN   )(resid   28 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N300   V_102.5  S_AS    

assign (resid   29 and  name HA   )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_r      N_N1007  V_89.64  S_A1    

assign (resid   29 and  name HA   )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_or     N_N1008  V_56.3   S_A2    

assign (resid   29 and  name HD2# )(resid   30 and  name HD2  ) 6.0 4.2 0.5 ! A_       N_N1033  V_16.36  S_22    

assign (resid   29 and  name HD1# )(resid   30 and  name HD2  ) 6.0 4.2 0.5 ! A_       N_N1034  V_4.689  S_12    

assign (resid   29 and  name HD1# )(resid   30 and  name HD1  ) 6.0 4.2 0.5 ! A_l      N_N1036  V_3.157  S_11    

assign (resid   29 and  name HD2# )(resid   30 and  name HD1  ) 6.0 4.2 0.5 ! A_o      N_N1035  V_32.84  S_21    

assign (resid   29 and  name HD1# )(resid   32 and  name HZ   ) 6.0 4.2 2.5 ! A_lr     N_N926   V_0.8744 S_1A   *M HD1# 

assign (resid   29 and  name HG   )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N1041  V_47.49  S_A1   *M 4.3/5.5 

assign (resid   29 and  name HG   )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_or     N_N1038  V_26.52  S_A2   *M 4.3/5.5 

assign (resid   29 and  name HG   )(resid   31 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N853   V_7.521  S_AA   *M 4.3/5.5 

assign (resid   29 and  name HG   )(resid   32 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N911   V_9.655  S_AA    

assign (resid   29 and  name HN   )(resid   29 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N307   V_7.065  S_AA    

assign (resid   29 and  name HN   )(resid   29 and  name HD1# ) 5.0 3.2 0.5 ! A_r      N_N328   V_6.74   S_A1    

assign (resid   29 and  name HN   )(resid   29 and  name HD2# ) 5.0 3.2 0.5 ! A_r      N_N329   V_8.23   S_A2    

assign (resid   29 and  name HN   )(resid   29 and  name HG   ) 5.0 3.2 0.0 ! A_o      N_N309   V_101.4  S_AA    

assign (resid   29 and  name HN   )(resid   32 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N740   V_9.004  S_AR    

assign (resid   30 and  name HA   )(resid   30 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N338   V_31.91  S_A1    

assign (resid   30 and  name HA   )(resid   30 and  name HB2  ) 3.3 1.5 0.0 ! A_r      N_N348   V_26.35  S_A2    *M2.7/3.3

assign (resid   30 and  name HA   )(resid   32 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N780   V_3.776  S_AA    

assign (resid   30 and  name HB2  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_l      N_N366   V_41.44  S_21    

assign (resid   30 and  name HB2  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_l      N_N367   V_45.01  S_22    

assign (resid   30 and  name HB1  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_       N_N360   V_8.724  S_12    

assign (resid   30 and  name HB1  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_r      N_N350   V_11.48  S_11    

assign (resid   30 and  name HD2  )(resid   31 and  name HN   ) 6.0 4.2 0.0 ! A_lr     N_N1302  V_12.73  S_2A    

assign (resid   30 and  name HD1  )(resid   31 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N1303  V_9.066  S_1A    

assign (resid   30 and  name HG1  )(resid   30 and  name HD2  ) 3.3 1.5 0.0 ! A_r      N_N355   V_41.35  S_12    

assign (resid   30 and  name HG2  )(resid   30 and  name HD2  ) 3.3 1.5 0.0 ! A_r      N_N356   V_71.93  S_22    

assign (resid   30 and  name HG1  )(resid   30 and  name HD1  ) 3.3 1.5 0.0 ! A_l      N_N362   V_71.2   S_11    

assign (resid   30 and  name HG2  )(resid   30 and  name HD1  ) 3.3 1.5 0.0 ! A_lr     N_N352   V_55.68  S_21    

assign (resid   31 and  name HA   )(resid   32 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N781   V_18.96  S_AA    

assign (resid   31 and  name HA   )(resid   41 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1028  V_29.18  S_AS  *M 3.3/4.3 

assign (resid   31 and  name HA   )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N763   V_3.194  S_AA    

assign (resid   31 and  name HB#  )(resid   32 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N910   V_19.38  S_mA    

assign (resid   31 and  name HB#  )(resid   40 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1091  V_1.838  S_mA    

assign (resid   31 and  name HB#  )(resid   40 and  name HD2  ) 5.0 3.2 0.5 ! A_r      N_N1311  V_9.459  S_mA    

assign (resid   31 and  name HB#  )(resid   40 and  name HE1  ) 6.0 4.2 0.5 ! A_r      N_N727   V_3.252  S_mA    

assign (resid   31 and  name HN   )(resid   31 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N369   V_44.62  S_AA    

assign (resid   31 and  name HN   )(resid   32 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N786   V_27.67  S_AA    

assign (resid   32 and  name HA   )(resid   33 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N640   V_74.04  S_AA    

assign (resid   32 and  name HA   )(resid   40 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N995   V_26.66  S_AA    

assign (resid   32 and  name HA   )(resid   40 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1314  V_1.507  S_AA    

assign (resid   32 and  name HA   )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_r      N_N1143  V_7.457  S_A2    

assign (resid   32 and  name HA   )(resid   41 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N765   V_42.66  S_AA    

assign (resid   32 and  name HB1  )(resid   33 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N645   V_62.99  S_SA    

assign (resid   32 and  name HB1  )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N1154  V_33.07  S_SA    

assign (resid   32 and  name HB1  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1093  V_7.239  S_SA    

assign (resid   32 and  name HB2  )(resid   33 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N646   V_10     S_RA    

assign (resid   32 and  name HB2  )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1106  V_7.213  S_RA    *M 4.3/5.5

assign (resid   32 and  name HN   )(resid   32 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N378   V_8.82   S_AA    

assign (resid   32 and  name HN   )(resid   32 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N377   V_36.37  S_AR    

assign (resid   32 and  name HZ   )(resid   40 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N915   V_2.282  S_AA  *M 5.0/6.0  

assign (resid   32 and  name HZ   )(resid   40 and  name HE1  ) 6.0 4.2 0.0 ! A_r      N_N1258  V_1.22   S_AA    

assign (resid   33 and  name HA   )(resid   34 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N801   V_46.44  S_AA    

assign (resid   33 and  name HA   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N1165  V_3.352  S_AA    

assign (resid   33 and  name HN   )(resid   33 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N393   V_16.84  S_AA    

assign (resid   33 and  name HN   )(resid   34 and  name HA#  ) 6.0 4.2 1.0 ! A_o      N_N1233  V_8.49   S_A1    

assign (resid   33 and  name HN   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1234  V_8.526  S_AA    

assign (resid   33 and  name HN   )(resid   37 and  name HN   ) 6.0 4.2 0.0 ! A_       N_N653   V_1.136  S_AA    

assign (resid   33 and  name HN   )(resid   39 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N642   V_50.54  S_AA   *M 4.3/5.5 

assign (resid   33 and  name HN   )(resid   39 and  name HB   ) 5.0 3.2 0.0 ! A_l      N_N644   V_22.13  S_AA    

assign (resid   33 and  name HN   )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_o      N_N1190  V_15.77  S_Am    

assign (resid   33 and  name HN   )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_l      N_N649   V_12.26  S_AA    

assign (resid   33 and  name HN   )(resid   40 and  name HA   ) 6.0 4.2 0.0 ! A_o      N_N641   V_14.15  S_AA    

assign (resid   33 and  name HN   )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N648   V_3.387  S_A2    

assign (resid   33 and  name HN   )(resid   41 and  name HN   ) 6.0 4.2 0.0 ! A_l      N_N650   V_6.421  S_AA    

assign (resid   34 and  name HA1  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N666   V_7.634  S_1A    

assign (resid   34 and  name HA2  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N668   V_4.185  S_2A    

assign (resid   34 and  name HA#  )(resid   37 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N826   V_5.504  S_1A    

assign (resid   34 and  name HA#  )(resid   38 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N586   V_6.459  S_1A    

assign (resid   34 and  name HA#  )(resid   39 and  name HB   ) 5.0 3.2 1.0 ! A_r      N_N1164  V_14.04  S_1A    

assign (resid   34 and  name HA#  )(resid   39 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N716   V_4.175  S_1A    

assign (resid   35 and  name HA   )(resid   37 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N827   V_3.394  S_AA    

assign (resid   35 and  name HB2  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N671   V_17.33  S_2A    

assign (resid   35 and  name HB1  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N672   V_7.594  S_1A    

assign (resid   35 and  name HB#  )(resid   37 and  name HN   ) 6.0 4.2 1.0 ! A_r      N_N1291  V_0.9131 S_2A    

assign (resid   35 and  name HN   )(resid   35 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N404   V_23.39  S_AA    

assign (resid   35 and  name HN   )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N634   V_13.62  S_AA    

assign (resid   35 and  name HN   )(resid   37 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N639   V_2.573  S_AA    

assign (resid   36 and  name HA   )(resid   36 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N443   V_39.49  S_AR    

assign (resid   36 and  name HA   )(resid   36 and  name HD21 ) 5.0 3.2 0.0 ! A_r      N_N864   V_3.548  S_Aa    

assign (resid   36 and  name HA   )(resid   36 and  name HD22 ) 6.0 4.2 0.0 ! A_or     N_N939   V_6.722  S_Aa    

assign (resid   36 and  name HB1  )(resid   38 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N583   V_5.01   S_RA    

assign (resid   36 and  name HD21 )(resid   36 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N866   V_16.02  S_aR *M080398   

assign (resid   36 and  name HD21 )(resid   36 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N867   V_28.57  S_aS *M080398   

assign (resid   36 and  name HN   )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N439   V_13.91  S_AA    

assign (resid   36 and  name HN   )(resid   36 and  name HB2  ) 3.3 1.5 0.0 ! A_l      N_N441   V_28.32  S_AS    

assign (resid   36 and  name HN   )(resid   36 and  name HD21 ) 5.0 3.2 0.0 ! A_       N_N1236  V_3.519  S_Aa    

assign (resid   36 and  name HN   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N667   V_6.214  S_AA    

assign (resid   36 and  name HN   )(resid   37 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N665   V_36.24  S_AA    

assign (resid   36 and  name HN   )(resid   38 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N587   V_13.07  S_AA    

assign (resid   37 and  name HA   )(resid   37 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N458   V_61.71  S_AR    

assign (resid   37 and  name HA   )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N717   V_7.146  S_AA    

assign (resid   37 and  name HB1  )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N723   V_3.134  S_RA    

assign (resid   37 and  name HN   )(resid   37 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N453   V_93.84  S_AA    

assign (resid   37 and  name HN   )(resid   38 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N589   V_20.62  S_AA    

assign (resid   37 and  name HN   )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N726   V_2.895  S_AA    

assign (resid   38 and  name HB1  )(resid   38 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N482   V_27.33  S_S1    

assign (resid   38 and  name HB1  )(resid   38 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N486   V_143.8  S_S2    

assign (resid   38 and  name HB2  )(resid   38 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N477   V_34.66  S_R1    

assign (resid   38 and  name HB2  )(resid   38 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N478   V_142.8  S_R2    

assign (resid   38 and  name HG1  )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N719   V_9.507  S_1A    

assign (resid   38 and  name HG2  )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N720   V_5.74   S_2A    

assign (resid   38 and  name HN   )(resid   38 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N465   V_17.91  S_AA    

assign (resid   38 and  name HN   )(resid   38 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N578   V_24.68  S_AS    

assign (resid   38 and  name HN   )(resid   39 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N582   V_2.46   S_AA    

assign (resid   38 and  name HN   )(resid   39 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N588   V_34.02  S_AA    

assign (resid   39 and  name HA   )(resid   40 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N630   V_89.3   S_AA    

assign (resid   39 and  name HG2# )(resid   39 and  name HG1  ) 5.0 3.2 0.5 ! A_       N_N1148  V_17.74  S_mA    

assign (resid   39 and  name HG2# )(resid   40 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1171  V_2.833  S_mA    

assign (resid   39 and  name HG2# )(resid   40 and  name HN   ) 5.0 3.2 0.5 ! A_r      N_N631   V_21.89  S_mA    

assign (resid   39 and  name HN   )(resid   39 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N487   V_19.49  S_AA    

assign (resid   39 and  name HN   )(resid   39 and  name HB   ) 2.7 0.9 0.0 ! A_       N_N488   V_44.97  S_AA    

assign (resid   40 and  name HA   )(resid   40 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1307  V_8.32   S_AA    

assign (resid   40 and  name HA   )(resid   41 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N764   V_84.18  S_AA    

assign (resid   40 and  name HD2  )(resid   40 and  name HE1  ) 6.0 4.2 0.0 ! A_r      N_N502   V_0.8323 S_AA    

assign (resid   40 and  name HD2  )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1323  V_4.427  S_AA    

assign (resid   40 and  name HN   )(resid   40 and  name HA   ) 6.0 4.2 0.0 ! A_o      N_N496   V_15.79  S_AA    

assign (resid   40 and  name HN   )(resid   40 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1326  V_3.64   S_AA    

assign (resid   41 and  name HA   )(resid   41 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N511   V_31.55  S_AS    

assign (resid   41 and  name HA   )(resid   43 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1271  V_4.723  S_AA    

assign (resid   41 and  name HB1  )(resid   41 and  name HG#  ) 2.7 0.9 1.0 ! A_       N_N524   V_61.33  S_S1    

assign (resid   41 and  name HB1  )(resid   42 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N748   V_12.45  S_SA    

assign (resid   41 and  name HB1  )(resid   43 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N779   V_2.958  S_SA    

assign (resid   41 and  name HB2  )(resid   41 and  name HG1  ) 2.7 0.9 0.0 ! A_       N_N530   V_217    S_R1    

assign (resid   41 and  name HB2  )(resid   41 and  name HG2  ) 2.7 0.9 0.0 ! A_       N_N531   V_34.17  S_R2    

assign (resid   41 and  name HB2  )(resid   43 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N1280  V_0.5768 S_RA    

assign (resid   41 and  name HN   )(resid   41 and  name HA   ) 3.3 1.5 0.0 ! A_lr     N_N509   V_32.94  S_AA    

assign (resid   41 and  name HN   )(resid   41 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N506   V_27.34  S_AR    

assign (resid   41 and  name HN   )(resid   41 and  name HG2  ) 5.0 3.2 0.0 ! A_       N_N508   V_23.17  S_A2    

assign (resid   41 and  name HN   )(resid   41 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N507   V_11.38  S_A1    

assign (resid   42 and  name HN   )(resid   42 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N544   V_27.73  S_AA    

assign (resid   43 and  name HN   )(resid   43 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N554   V_45.78  S_AA    

assign (resid   45 and  name HN   )(resid   45 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N564   V_3.828  S_AA    

assign (resid   46 and  name HN   )(resid   46 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1273  V_6.281  S_AA    

set message=on echo=off end

!

! phi dihedrals

 assign (resid   3 and name c ) (resid   4 and name n ) (resid   4 and name ca ) (resid   4 and name c )  1.0  -120.0 30.0 2

 assign (resid   6 and name c ) (resid   7 and name n ) (resid   7 and name ca ) (resid   7 and name c )  1.0  -70.0 20.0 2

 assign (resid   7 and name c ) (resid   8 and name n ) (resid   8 and name ca ) (resid   8 and name c )  1.0  -120.0 30.0 2

 assign (resid  10 and name c ) (resid  11 and name n ) (resid  11 and name ca ) (resid  11 and name c )  1.0  -100.0 80.0 2

 assign (resid  15 and name c ) (resid  16 and name n ) (resid  16 and name ca ) (resid  16 and name c )  1.0  -120.0 30.0 2

 assign (resid  16 and name c ) (resid  17 and name n ) (resid  17 and name ca ) (resid  17 and name c )  1.0  -120.0 30.0 2

 assign (resid  17 and name c ) (resid  18 and name n ) (resid  18 and name ca ) (resid  18 and name c )  1.0  -120.0 30.0 2

 assign (resid  19 and name c ) (resid  20 and name n ) (resid  20 and name ca ) (resid  20 and name c )  1.0  -120.0 30.0 2

 assign (resid  22 and name c ) (resid  23 and name n ) (resid  23 and name ca ) (resid  23 and name c )  1.0  -100.0 80.0 2

 assign (resid  23 and name c ) (resid  24 and name n ) (resid  24 and name ca ) (resid  24 and name c )  1.0  -120.0 30.0 2

 assign (resid  24 and name c ) (resid  25 and name n ) (resid  25 and name ca ) (resid  25 and name c )  1.0  -120.0 30.0 2

 assign (resid  25 and name c ) (resid  26 and name n ) (resid  26 and name ca ) (resid  26 and name c )  1.0  -120.0 30.0 2

 assign (resid  26 and name c ) (resid  27 and name n ) (resid  27 and name ca ) (resid  27 and name c )  1.0  -120.0 30.0 2

 assign (resid  30 and name c ) (resid  31 and name n ) (resid  31 and name ca ) (resid  31 and name c )  1.0  -120.0 30.0 2 !M

 assign (resid  31 and name c ) (resid  32 and name n ) (resid  32 and name ca ) (resid  32 and name c )  1.0  -120.0 30.0 2

 assign (resid  32 and name c ) (resid  33 and name n ) (resid  33 and name ca ) (resid  33 and name c )  1.0  -120.0 30.0 2

 assign (resid  34 and name c ) (resid  35 and name n ) (resid  35 and name ca ) (resid  35 and name c )  1.0  -70.0 20.0 2

 assign (resid  35 and name c ) (resid  36 and name n ) (resid  36 and name ca ) (resid  36 and name c )  1.0  -120.0 30.0 2

 assign (resid  38 and name c ) (resid  39 and name n ) (resid  39 and name ca ) (resid  39 and name c )  1.0  -120.0 30.0 2

 assign (resid  39 and name c ) (resid  40 and name n ) (resid  40 and name ca ) (resid  40 and name c )  1.0  -100.0 80.0 2

 assign (resid  40 and name c ) (resid  41 and name n ) (resid  41 and name ca ) (resid  41 and name c )  1.0  -100.0 80.0 2

!

! planar peptide restraints

assign (resid   1 and name ca ) (resid   1 and name c ) (resid   2 and name n ) (resid   2 and name ca )  1.0  180.0 10.0 2 

assign (resid   2 and name ca ) (resid   2 and name c ) (resid   3 and name n ) (resid   3 and name ca )  1.0  180.0 10.0 2 

assign (resid   3 and name ca ) (resid   3 and name c ) (resid   4 and name n ) (resid   4 and name ca )  1.0  180.0 10.0 2 

assign (resid   4 and name ca ) (resid   4 and name c ) (resid   5 and name n ) (resid   5 and name ca )  1.0  180.0 10.0 2 

assign (resid   5 and name ca ) (resid   5 and name c ) (resid   6 and name n ) (resid   6 and name ca )  1.0  180.0 10.0 2 

assign (resid   6 and name ca ) (resid   6 and name c ) (resid   7 and name n ) (resid   7 and name ca )  1.0  180.0 10.0 2 

assign (resid   7 and name ca ) (resid   7 and name c ) (resid   8 and name n ) (resid   8 and name ca )  1.0  180.0 10.0 2 

assign (resid   8 and name ca ) (resid   8 and name c ) (resid   9 and name n ) (resid   9 and name ca )  1.0  180.0 10.0 2 

assign (resid   9 and name ca ) (resid   9 and name c ) (resid  10 and name n ) (resid  10 and name ca )  1.0  180.0 10.0 2 

assign (resid  11 and name ca ) (resid  11 and name c ) (resid  12 and name n ) (resid  12 and name ca )  1.0  180.0 10.0 2 

assign (resid  12 and name ca ) (resid  12 and name c ) (resid  13 and name n ) (resid  13 and name ca )  1.0  180.0 10.0 2 

assign (resid  13 and name ca ) (resid  13 and name c ) (resid  14 and name n ) (resid  14 and name ca )  1.0  180.0 10.0 2 

assign (resid  14 and name ca ) (resid  14 and name c ) (resid  15 and name n ) (resid  15 and name ca )  1.0  180.0 10.0 2 

assign (resid  15 and name ca ) (resid  15 and name c ) (resid  16 and name n ) (resid  16 and name ca )  1.0  180.0 10.0 2 

assign (resid  16 and name ca ) (resid  16 and name c ) (resid  17 and name n ) (resid  17 and name ca )  1.0  180.0 10.0 2 

assign (resid  17 and name ca ) (resid  17 and name c ) (resid  18 and name n ) (resid  18 and name ca )  1.0  180.0 10.0 2 

assign (resid  18 and name ca ) (resid  18 and name c ) (resid  19 and name n ) (resid  19 and name ca )  1.0  180.0 10.0 2 

assign (resid  19 and name ca ) (resid  19 and name c ) (resid  20 and name n ) (resid  20 and name ca )  1.0  180.0 10.0 2 

assign (resid  20 and name ca ) (resid  20 and name c ) (resid  21 and name n ) (resid  21 and name ca )  1.0  180.0 10.0 2 

assign (resid  21 and name ca ) (resid  21 and name c ) (resid  22 and name n ) (resid  22 and name ca )  1.0  180.0 10.0 2 

assign (resid  22 and name ca ) (resid  22 and name c ) (resid  23 and name n ) (resid  23 and name ca )  1.0  180.0 10.0 2 

assign (resid  23 and name ca ) (resid  23 and name c ) (resid  24 and name n ) (resid  24 and name ca )  1.0  180.0 10.0 2 

assign (resid  24 and name ca ) (resid  24 and name c ) (resid  25 and name n ) (resid  25 and name ca )  1.0  180.0 10.0 2 

assign (resid  25 and name ca ) (resid  25 and name c ) (resid  26 and name n ) (resid  26 and name ca )  1.0  180.0 10.0 2 

assign (resid  26 and name ca ) (resid  26 and name c ) (resid  27 and name n ) (resid  27 and name ca )  1.0  180.0 10.0 2 

assign (resid  27 and name ca ) (resid  27 and name c ) (resid  28 and name n ) (resid  28 and name ca )  1.0  180.0 10.0 2 

assign (resid  28 and name ca ) (resid  28 and name c ) (resid  29 and name n ) (resid  29 and name ca )  1.0  180.0 10.0 2 

assign (resid  29 and name ca ) (resid  29 and name c ) (resid  30 and name n ) (resid  30 and name ca )  1.0  180.0 10.0 2 

assign (resid  31 and name ca ) (resid  31 and name c ) (resid  32 and name n ) (resid  32 and name ca )  1.0  180.0 10.0 2 

assign (resid  32 and name ca ) (resid  32 and name c ) (resid  33 and name n ) (resid  33 and name ca )  1.0  180.0 10.0 2 

assign (resid  33 and name ca ) (resid  33 and name c ) (resid  34 and name n ) (resid  34 and name ca )  1.0  180.0 10.0 2 

assign (resid  34 and name ca ) (resid  34 and name c ) (resid  35 and name n ) (resid  35 and name ca )  1.0  180.0 10.0 2 

assign (resid  35 and name ca ) (resid  35 and name c ) (resid  36 and name n ) (resid  36 and name ca )  1.0  180.0 10.0 2 

assign (resid  36 and name ca ) (resid  36 and name c ) (resid  37 and name n ) (resid  37 and name ca )  1.0  180.0 10.0 2 

assign (resid  37 and name ca ) (resid  37 and name c ) (resid  38 and name n ) (resid  38 and name ca )  1.0  180.0 10.0 2 

assign (resid  38 and name ca ) (resid  38 and name c ) (resid  39 and name n ) (resid  39 and name ca )  1.0  180.0 10.0 2 

assign (resid  39 and name ca ) (resid  39 and name c ) (resid  40 and name n ) (resid  40 and name ca )  1.0  180.0 10.0 2 

assign (resid  40 and name ca ) (resid  40 and name c ) (resid  41 and name n ) (resid  41 and name ca )  1.0  180.0 10.0 2 

assign (resid  41 and name ca ) (resid  41 and name c ) (resid  42 and name n ) (resid  42 and name ca )  1.0  180.0 10.0 2 

assign (resid  42 and name ca ) (resid  42 and name c ) (resid  43 and name n ) (resid  43 and name ca )  1.0  180.0 10.0 2 

assign (resid  43 and name ca ) (resid  43 and name c ) (resid  44 and name n ) (resid  44 and name ca )  1.0  180.0 10.0 2 

assign (resid  44 and name ca ) (resid  44 and name c ) (resid  45 and name n ) (resid  45 and name ca )  1.0  180.0 10.0 2 

assign (resid  45 and name ca ) (resid  45 and name c ) (resid  46 and name n ) (resid  46 and name ca )  1.0  180.0 10.0 2 

!

! planar Arg side chain restraints

assign (resid  35 and name cd ) (resid  35 and name ne ) (resid  35 and name cz ) (resid  35 and name nh1 )  1.0  180.0 10.0 2 

!

! sidechain chi1 restraints

 assign (resid  11 and name n ) (resid  11 and name ca ) (resid  11 and name cb ) (resid  11 and name sg )   1.0  -60.0 20.0 2 

 assign (resid  13 and name n ) (resid  13 and name ca ) (resid  13 and name cb ) (resid  13 and name cg )   1.0  -60.0 20.0 2 

 assign (resid  17 and name n ) (resid  17 and name ca ) (resid  17 and name cb ) (resid  17 and name sg )   1.0  180.0 20.0 2 

 assign (resid  19 and name n ) (resid  19 and name ca ) (resid  19 and name cb ) (resid  19 and name cg )   1.0   60.0 20.0 2 

 assign (resid  20 and name n ) (resid  20 and name ca ) (resid  20 and name cb ) (resid  20 and name cg )   1.0  -60.0 20.0 2 

 assign (resid  26 and name n ) (resid  26 and name ca ) (resid  26 and name cb ) (resid  26 and name sg )   1.0  -60.0 20.0 2 

 assign (resid  27 and name n ) (resid  27 and name ca ) (resid  27 and name cb ) (resid  27 and name cg )   1.0  -60.0 20.0 2 

 assign (resid  28 and name n ) (resid  28 and name ca ) (resid  28 and name cb ) (resid  28 and name sg )   1.0  -60.0 20.0 2 

 assign (resid  32 and name n ) (resid  32 and name ca ) (resid  32 and name cb ) (resid  32 and name cg )   1.0  -60.0 20.0 2 

 assign (resid  36 and name n ) (resid  36 and name ca ) (resid  36 and name cb ) (resid  36 and name cg )   1.0  -60.0 20.0 2 

 assign (resid  37 and name n ) (resid  37 and name ca ) (resid  37 and name cb ) (resid  37 and name sg )   1.0  -60.0 20.0 2 

 assign (resid  38 and name n ) (resid  38 and name ca ) (resid  38 and name cb ) (resid  38 and name cg )   1.0   60.0 20.0 2 

 assign (resid  41 and name n ) (resid  41 and name ca ) (resid  41 and name cb ) (resid  41 and name cg )   1.0  -60.0 20.0 2 

####
! H-bond restraints 

set message=off echo=off end

! b-stands:

assign (resid   25 and  name O )(resid   18 and  name N ) 3.3 0.8 0.0

assign (resid   25 and  name O )(resid   18 and  name HN ) 2.2 0.5 0.0

assign (resid   16 and  name O )(resid   27 and  name N ) 3.3 0.8 0.0

assign (resid   16 and  name O )(resid   27 and  name HN ) 2.2 0.5 0.0

assign (resid   36 and  name O )(resid   12 and  name N ) 3.3 0.8 0.0

assign (resid   36 and  name O )(resid   12 and  name HN ) 2.2 0.5 0.0

assign (resid   33 and  name O )(resid   39 and  name N ) 3.3 0.8 0.0

assign (resid   33 and  name O )(resid   39 and  name HN ) 2.2 0.5 0.0

assign (resid   18 and  name O )(resid   25 and  name N ) 3.3 0.8 0.0

assign (resid   18 and  name O )(resid   25 and  name HN ) 2.2 0.5 0.0

assign (resid   39 and  name O )(resid   33 and  name N ) 3.3 0.8 0.0

assign (resid   39 and  name O )(resid   33 and  name HN ) 2.2 0.5 0.0

assign (resid   27 and  name O )(resid   16 and  name N ) 3.3 0.8 0.0

assign (resid   27 and  name O )(resid   16 and  name HN ) 2.2 0.5 0.0

assign (resid   29 and  name O )(resid   32 and  name N ) 3.3 0.8 0.0

assign (resid   29 and  name O )(resid   32 and  name HN ) 2.2 0.5 0.0

assign (resid   12 and  name O )(resid   15 and  name N ) 3.3 0.8 0.0

assign (resid   12 and  name O )(resid   15 and  name HN ) 2.2 0.5 0.0


  Entry H atom name         Submitted Coord H atom name
    1   1H    SER  45          1H        SER  45  -2.901 -17.595  -7.039
    2   2H    SER  45          2H        SER  45  -2.175 -18.674  -8.132
    3   3H    SER  45          3H        SER  45  -1.230 -17.518  -7.321
    4    HA   SER  45           HA       SER  45  -2.176 -15.730  -8.539
    5   1HB   SER  45          1HB       SER  45  -1.647 -18.136 -10.312
    6   2HB   SER  45          2HB       SER  45  -1.473 -16.448 -10.785
    7    HG   SER  45           HG       SER  45   0.074 -16.289  -9.032
    8    H    ASP  46           H        ASP  46  -3.822 -14.961 -10.007
    9    HA   ASP  46           HA       ASP  46  -6.065 -16.827 -10.631
   10   1HB   ASP  46          1HB       ASP  46  -6.400 -15.727  -8.397
   11   2HB   ASP  46          2HB       ASP  46  -6.354 -14.162  -9.208
   12    H    GLY  47           H        GLY  47  -5.151 -16.446 -12.838
   13   1HA   GLY  47          1HA       GLY  47  -5.962 -15.413 -14.897
   14   2HA   GLY  47          2HA       GLY  47  -6.225 -13.918 -13.998
   15    H    ASP  48           H        ASP  48  -4.691 -14.141 -16.433
   16    HA   ASP  48           HA       ASP  48  -1.847 -13.963 -15.636
   17   1HB   ASP  48          1HB       ASP  48  -3.485 -14.309 -18.058
   18   2HB   ASP  48          2HB       ASP  48  -2.092 -13.258 -18.303
   19    H    GLN  49           H        GLN  49  -2.293 -12.010 -14.230
   20    HA   GLN  49           HA       GLN  49  -2.952  -9.494 -15.645
   21   1HB   GLN  49          1HB       GLN  49  -2.404 -10.336 -12.794
   22   2HB   GLN  49          2HB       GLN  49  -2.601  -8.641 -13.241
   23   1HG   GLN  49          1HG       GLN  49  -4.779  -9.312 -12.622
   24   2HG   GLN  49          2HG       GLN  49  -4.795  -9.405 -14.384
   25   1HE2  GLN  49          2HE2      GLN  49  -3.614 -11.633 -11.790
   26   2HE2  GLN  49          1HE2      GLN  49  -4.433 -12.993 -12.390
   27    H    CYS  50           H        CYS  50  -0.296 -10.546 -13.474
   28    HA   CYS  50           HA       CYS  50   1.503  -8.529 -14.702
   29   1HB   CYS  50          1HB       CYS  50   1.175  -8.942 -12.203
   30   2HB   CYS  50          2HB       CYS  50   2.018 -10.473 -12.436
   31    H    ALA  51           H        ALA  51   0.912 -10.511 -16.546
   32    HA   ALA  51           HA       ALA  51   2.966 -12.625 -16.445
   33   1HB   ALA  51          1HB       ALA  51   0.778 -11.781 -18.357
   34   2HB   ALA  51          2HB       ALA  51   1.883 -13.106 -18.724
   35   3HB   ALA  51          3HB       ALA  51   0.819 -13.208 -17.320
   36    H    SER  52           H        SER  52   2.113 -10.174 -18.922
   37    HA   SER  52           HA       SER  52   4.940 -10.164 -19.846
   38   1HB   SER  52          1HB       SER  52   2.357  -9.011 -20.942
   39   2HB   SER  52          2HB       SER  52   3.912  -8.929 -21.767
   40    HG   SER  52           HG       SER  52   3.844 -11.043 -22.136
   41    H    SER  53           H        SER  53   4.000  -8.808 -17.307
   42    HA   SER  53           HA       SER  53   4.303  -6.750 -16.189
   43   1HB   SER  53          1HB       SER  53   6.568  -7.324 -17.175
   44   2HB   SER  53          2HB       SER  53   6.183  -6.249 -18.514
   45    HG   SER  53           HG       SER  53   7.066  -4.850 -17.177
   46    HA   PRO  54           HA       PRO  54   1.571  -4.518 -19.209
   47   1HB   PRO  54          1HB       PRO  54  -0.488  -4.065 -17.465
   48   2HB   PRO  54          2HB       PRO  54  -0.349  -5.544 -18.435
   49   1HG   PRO  54          1HG       PRO  54   0.326  -5.088 -15.574
   50   2HG   PRO  54          2HG       PRO  54  -0.415  -6.496 -16.349
   51   1HD   PRO  54          1HD       PRO  54   2.211  -6.384 -15.621
   52   2HD   PRO  54          2HD       PRO  54   1.602  -7.387 -16.955
   53    H    CYS  55           H        CYS  55   2.805  -3.865 -16.009
   54    HA   CYS  55           HA       CYS  55   2.010  -1.155 -15.636
   55   1HB   CYS  55          1HB       CYS  55   4.572  -2.599 -14.869
   56   2HB   CYS  55          2HB       CYS  55   3.995  -1.100 -14.140
   57    H    GLN  56           H        GLN  56   2.637   0.704 -16.674
   58    HA   GLN  56           HA       GLN  56   4.871   0.524 -18.660
   59   1HB   GLN  56          1HB       GLN  56   2.278   1.231 -18.976
   60   2HB   GLN  56          2HB       GLN  56   2.967   2.809 -18.594
   61   1HG   GLN  56          1HG       GLN  56   3.396   2.854 -20.839
   62   2HG   GLN  56          2HG       GLN  56   4.813   1.916 -20.366
   63   1HE2  GLN  56          2HE2      GLN  56   1.321   1.263 -21.068
   64   2HE2  GLN  56          1HE2      GLN  56   1.622  -0.142 -21.975
   65    H    ASN  57           H        ASN  57   5.378   3.230 -18.977
   66    HA   ASN  57           HA       ASN  57   6.738   4.946 -18.101
   67   1HB   ASN  57          1HB       ASN  57   4.700   4.320 -15.973
   68   2HB   ASN  57          2HB       ASN  57   5.915   5.568 -15.695
   69   1HD2  ASN  57          2HD2      ASN  57   3.031   6.063 -16.011
   70   2HD2  ASN  57          1HD2      ASN  57   2.850   7.033 -17.391
   71    H    GLY  58           H        GLY  58   7.548   2.039 -17.655
   72   1HA   GLY  58          1HA       GLY  58   9.325   0.924 -16.604
   73   2HA   GLY  58          2HA       GLY  58   9.924   2.517 -16.143
   74    H    GLY  59           H        GLY  59   6.841   0.985 -15.256
   75   1HA   GLY  59          1HA       GLY  59   7.497   1.488 -12.406
   76   2HA   GLY  59          2HA       GLY  59   5.893   1.115 -13.040
   77    H    SER  60           H        SER  60   6.965  -0.259 -10.824
   78    HA   SER  60           HA       SER  60   7.979  -2.865 -11.796
   79   1HB   SER  60          1HB       SER  60   8.448  -1.378  -9.590
   80   2HB   SER  60          2HB       SER  60   7.149  -2.395  -8.974
   81    HG   SER  60           HG       SER  60   9.723  -3.062  -9.825
   82    H    CYS  61           H        CYS  61   6.719  -4.717 -11.918
   83    HA   CYS  61           HA       CYS  61   3.786  -4.391 -11.484
   84   1HB   CYS  61          1HB       CYS  61   4.713  -5.081 -13.695
   85   2HB   CYS  61          2HB       CYS  61   5.414  -6.507 -12.930
   86    H    LYS  62           H        LYS  62   2.861  -5.356  -9.734
   87    HA   LYS  62           HA       LYS  62   4.251  -7.704  -8.482
   88   1HB   LYS  62          1HB       LYS  62   3.387  -5.071  -7.422
   89   2HB   LYS  62          2HB       LYS  62   2.998  -6.455  -6.400
   90   1HG   LYS  62          1HG       LYS  62   5.540  -7.092  -7.041
   91   2HG   LYS  62          2HG       LYS  62   5.651  -5.334  -7.139
   92   1HD   LYS  62          1HD       LYS  62   4.536  -5.251  -4.856
   93   2HD   LYS  62          2HD       LYS  62   4.779  -6.996  -4.766
   94   1HE   LYS  62          1HE       LYS  62   7.131  -6.792  -4.725
   95   2HE   LYS  62          2HE       LYS  62   7.087  -5.144  -5.384
   96   1HZ   LYS  62          1HZ       LYS  62   5.884  -4.448  -3.376
   97   2HZ   LYS  62          2HZ       LYS  62   6.059  -6.010  -2.731
   98   3HZ   LYS  62          3HZ       LYS  62   7.429  -5.045  -3.010
   99    H    ASP  63           H        ASP  63   2.900  -9.446  -8.264
  100    HA   ASP  63           HA       ASP  63   0.104  -9.273  -9.087
  101   1HB   ASP  63          1HB       ASP  63   0.189 -11.717  -8.629
  102   2HB   ASP  63          2HB       ASP  63   1.565 -11.192  -9.597
  103    H    GLN  64           H        GLN  64  -1.526  -8.677  -7.728
  104    HA   GLN  64           HA       GLN  64  -1.180  -9.151  -4.782
  105   1HB   GLN  64          1HB       GLN  64  -2.382  -6.939  -6.442
  106   2HB   GLN  64          2HB       GLN  64  -2.881  -7.163  -4.765
  107   1HG   GLN  64          1HG       GLN  64   0.030  -6.981  -5.552
  108   2HG   GLN  64          2HG       GLN  64  -0.926  -5.547  -5.172
  109   1HE2  GLN  64          2HE2      GLN  64  -2.221  -5.825  -2.966
  110   2HE2  GLN  64          1HE2      GLN  64  -1.344  -6.522  -1.691
  111    H    LEU  65           H        LEU  65  -2.198 -11.258  -6.247
  112    HA   LEU  65           HA       LEU  65  -4.029 -12.739  -6.319
  113   1HB   LEU  65          1HB       LEU  65  -4.067 -11.696  -3.898
  114   2HB   LEU  65          2HB       LEU  65  -5.509 -10.868  -4.486
  115    HG   LEU  65           HG       LEU  65  -5.217 -13.830  -4.905
  116   1HD1  LEU  65          1HD1      LEU  65  -4.818 -13.159  -2.446
  117   2HD1  LEU  65          2HD1      LEU  65  -6.503 -12.640  -2.444
  118   3HD1  LEU  65          3HD1      LEU  65  -6.100 -14.328  -2.760
  119   1HD2  LEU  65          1HD2      LEU  65  -7.554 -11.934  -4.505
  120   2HD2  LEU  65          2HD2      LEU  65  -7.045 -12.654  -6.032
  121   3HD2  LEU  65          3HD2      LEU  65  -7.704 -13.673  -4.753
  122    H    GLN  66           H        GLN  66  -5.365 -12.871  -8.044
  123    HA   GLN  66           HA       GLN  66  -6.956 -12.316  -9.685
  124   1HB   GLN  66          1HB       GLN  66  -7.786 -11.142  -7.191
  125   2HB   GLN  66          2HB       GLN  66  -8.200 -10.030  -8.493
  126   1HG   GLN  66          1HG       GLN  66  -9.248 -11.973  -9.712
  127   2HG   GLN  66          2HG       GLN  66  -8.991 -12.945  -8.263
  128   1HE2  GLN  66          2HE2      GLN  66 -10.696 -12.913  -6.793
  129   2HE2  GLN  66          1HE2      GLN  66 -11.877 -11.697  -6.697
  130    H    SER  67           H        SER  67  -6.489  -9.020  -8.395
  131    HA   SER  67           HA       SER  67  -5.779  -8.078 -11.107
  132   1HB   SER  67          1HB       SER  67  -6.177  -5.905 -10.128
  133   2HB   SER  67          2HB       SER  67  -7.429  -6.986  -9.524
  134    HG   SER  67           HG       SER  67  -6.724  -6.290  -7.657
  135    H    TYR  68           H        TYR  68  -4.090  -5.975 -10.555
  136    HA   TYR  68           HA       TYR  68  -1.702  -7.142  -9.186
  137   1HB   TYR  68          1HB       TYR  68  -0.356  -6.471 -11.183
  138   2HB   TYR  68          2HB       TYR  68  -1.562  -7.695 -11.571
  139    HD1  TYR  68           HD1      TYR  68  -3.759  -6.970 -12.619
  140    HD2  TYR  68           HD2      TYR  68  -0.394  -4.329 -12.221
  141    HE1  TYR  68           HE1      TYR  68  -4.741  -5.461 -14.324
  142    HE2  TYR  68           HE2      TYR  68  -1.377  -2.821 -13.927
  143    HH   TYR  68           HH       TYR  68  -4.617  -3.163 -15.033
  144    H    ILE  69           H        ILE  69   0.107  -5.314  -9.257
  145    HA   ILE  69           HA       ILE  69  -1.126  -2.616  -8.895
  146    HB   ILE  69           HB       ILE  69  -1.010  -3.806  -6.726
  147   1HG1  ILE  69          1HG1      ILE  69   1.168  -1.706  -6.837
  148   2HG1  ILE  69          2HG1      ILE  69  -0.546  -1.309  -6.968
  149   1HG2  ILE  69          1HG2      ILE  69   1.327  -4.901  -7.737
  150   2HG2  ILE  69          2HG2      ILE  69   1.921  -3.759  -6.534
  151   3HG2  ILE  69          3HG2      ILE  69   0.783  -5.022  -6.065
  152   1HD1  ILE  69          1HD1      ILE  69  -0.636  -2.880  -4.779
  153   2HD1  ILE  69          2HD1      ILE  69   1.003  -2.252  -4.611
  154   3HD1  ILE  69          3HD1      ILE  69  -0.363  -1.140  -4.688
  155    H    CYS  70           H        CYS  70   0.017  -1.231 -10.178
  156    HA   CYS  70           HA       CYS  70   2.782  -1.928 -11.004
  157   1HB   CYS  70          1HB       CYS  70   0.717   0.118 -11.861
  158   2HB   CYS  70          2HB       CYS  70   2.336   0.046 -12.554
  159    H    PHE  71           H        PHE  71   4.555  -0.816 -10.252
  160    HA   PHE  71           HA       PHE  71   4.107   1.361  -8.264
  161   1HB   PHE  71          1HB       PHE  71   6.314  -0.571  -8.961
  162   2HB   PHE  71          2HB       PHE  71   6.653   0.843  -7.963
  163    HD1  PHE  71           HD1      PHE  71   5.507   1.145  -5.778
  164    HD2  PHE  71           HD2      PHE  71   5.021  -2.423  -8.121
  165    HE1  PHE  71           HE1      PHE  71   4.581  -0.029  -3.799
  166    HE2  PHE  71           HE2      PHE  71   4.096  -3.596  -6.141
  167    HZ   PHE  71           HZ       PHE  71   3.875  -2.399  -3.981
  168    H    CYS  72           H        CYS  72   3.741   3.134  -9.704
  169    HA   CYS  72           HA       CYS  72   6.026   3.843 -11.515
  170   1HB   CYS  72          1HB       CYS  72   3.072   4.539 -11.551
  171   2HB   CYS  72          2HB       CYS  72   4.248   5.150 -12.713
  172    H    LEU  73           H        LEU  73   6.391   6.240 -11.701
  173    HA   LEU  73           HA       LEU  73   6.869   7.516  -9.204
  174   1HB   LEU  73          1HB       LEU  73   6.670   8.376 -12.079
  175   2HB   LEU  73          2HB       LEU  73   6.891   9.594 -10.834
  176    HG   LEU  73           HG       LEU  73   8.908   8.395 -10.044
  177   1HD1  LEU  73          1HD1      LEU  73   8.313   6.597 -12.409
  178   2HD1  LEU  73          2HD1      LEU  73   9.846   6.607 -11.536
  179   3HD1  LEU  73          3HD1      LEU  73   8.365   6.125 -10.710
  180   1HD2  LEU  73          1HD2      LEU  73   8.812   9.123 -12.981
  181   2HD2  LEU  73          2HD2      LEU  73   9.242  10.180 -11.635
  182   3HD2  LEU  73          3HD2      LEU  73  10.310   8.853 -12.092
  183    HA   PRO  74           HA       PRO  74   2.957   9.222  -8.101
  184   1HB   PRO  74          1HB       PRO  74   3.624  11.691  -7.115
  185   2HB   PRO  74          2HB       PRO  74   3.930  10.178  -6.238
  186   1HG   PRO  74          1HG       PRO  74   5.801  11.831  -7.868
  187   2HG   PRO  74          2HG       PRO  74   6.076  11.008  -6.323
  188   1HD   PRO  74          1HD       PRO  74   6.936  10.005  -8.685
  189   2HD   PRO  74          2HD       PRO  74   6.451   8.971  -7.321
  190    H    ALA  75           H        ALA  75   4.858  10.667 -10.572
  191    HA   ALA  75           HA       ALA  75   2.870  12.752 -11.229
  192   1HB   ALA  75          1HB       ALA  75   5.521  11.863 -12.393
  193   2HB   ALA  75          2HB       ALA  75   4.577  13.206 -13.038
  194   3HB   ALA  75          3HB       ALA  75   5.219  13.288 -11.399
  195    H    PHE  76           H        PHE  76   2.949   9.462 -11.762
  196    HA   PHE  76           HA       PHE  76   1.933   9.678 -14.567
  197   1HB   PHE  76          1HB       PHE  76   2.920   7.382 -12.852
  198   2HB   PHE  76          2HB       PHE  76   2.228   7.151 -14.453
  199    HD1  PHE  76           HD1      PHE  76   3.338   9.498 -15.937
  200    HD2  PHE  76           HD2      PHE  76   5.173   6.864 -13.091
  201    HE1  PHE  76           HE1      PHE  76   5.563   9.981 -16.920
  202    HE2  PHE  76           HE2      PHE  76   7.396   7.345 -14.072
  203    HZ   PHE  76           HZ       PHE  76   7.593   8.906 -15.978
  204    H    GLU  77           H        GLU  77   0.030   8.247 -15.069
  205    HA   GLU  77           HA       GLU  77  -1.777   7.661 -12.790
  206   1HB   GLU  77          1HB       GLU  77  -1.834  10.102 -14.129
  207   2HB   GLU  77          2HB       GLU  77  -3.099   9.174 -14.933
  208   1HG   GLU  77          1HG       GLU  77  -3.798   8.544 -12.473
  209   2HG   GLU  77          2HG       GLU  77  -2.901  10.004 -12.055
  210    H    GLY  78           H        GLY  78  -3.793   6.531 -13.636
  211   1HA   GLY  78          1HA       GLY  78  -4.903   5.319 -15.456
  212   2HA   GLY  78          2HA       GLY  78  -3.339   5.189 -16.263
  213    H    ARG  79           H        ARG  79  -5.169   3.007 -15.540
  214    HA   ARG  79           HA       ARG  79  -4.334   1.573 -13.215
  215   1HB   ARG  79          1HB       ARG  79  -6.340   1.122 -14.623
  216   2HB   ARG  79          2HB       ARG  79  -5.281   0.541 -15.910
  217   1HG   ARG  79          1HG       ARG  79  -5.690  -1.481 -14.902
  218   2HG   ARG  79          2HG       ARG  79  -4.347  -0.964 -13.881
  219   1HD   ARG  79          1HD       ARG  79  -5.700  -0.618 -12.062
  220   2HD   ARG  79          2HD       ARG  79  -7.030   0.014 -13.054
  221    HE   ARG  79           HE       ARG  79  -6.451  -2.852 -13.415
  222   1HH1  ARG  79          1HH1      ARG  79  -8.196  -0.541 -11.476
  223   2HH1  ARG  79          2HH1      ARG  79  -9.552  -1.590 -11.252
  224   1HH2  ARG  79          1HH2      ARG  79  -8.289  -4.139 -13.220
  225   2HH2  ARG  79          2HH2      ARG  79  -9.605  -3.608 -12.228
  226    H    ASN  80           H        ASN  80  -3.028   1.661 -16.519
  227    HA   ASN  80           HA       ASN  80  -0.801  -0.153 -15.667
  228   1HB   ASN  80          1HB       ASN  80  -2.058   0.602 -18.314
  229   2HB   ASN  80          2HB       ASN  80  -0.532  -0.277 -18.221
  230   1HD2  ASN  80          2HD2      ASN  80  -0.916  -2.082 -16.175
  231   2HD2  ASN  80          1HD2      ASN  80  -2.234  -3.100 -16.507
  232    H    CYS  81           H        CYS  81  -1.026   2.797 -15.102
  233    HA   CYS  81           HA       CYS  81   0.339   4.722 -15.184
  234   1HB   CYS  81          1HB       CYS  81   2.298   2.550 -16.003
  235   2HB   CYS  81          2HB       CYS  81   2.760   4.165 -15.471
  236    H    GLU  82           H        GLU  82  -1.233   4.612 -17.417
  237    HA   GLU  82           HA       GLU  82   0.580   5.039 -19.755
  238   1HB   GLU  82          1HB       GLU  82  -1.533   4.773 -21.044
  239   2HB   GLU  82          2HB       GLU  82  -1.230   3.393 -19.990
  240   1HG   GLU  82          1HG       GLU  82  -2.872   4.082 -18.426
  241   2HG   GLU  82          2HG       GLU  82  -2.936   5.717 -19.087
  242    H    THR  83           H        THR  83  -0.135   6.989 -17.428
  243    HA   THR  83           HA       THR  83  -0.743   9.303 -19.210
  244    HB   THR  83           HB       THR  83  -2.125   8.640 -16.590
  245    HG1  THR  83           HG1      THR  83  -3.871   8.184 -17.865
  246   1HG2  THR  83          1HG2      THR  83  -2.526  10.904 -18.566
  247   2HG2  THR  83          2HG2      THR  83  -3.562  10.580 -17.176
  248   3HG2  THR  83          3HG2      THR  83  -1.879  11.052 -16.933
  249    H    HIS  84           H        HIS  84   0.179  11.269 -18.438
  250    HA   HIS  84           HA       HIS  84   2.011  10.987 -16.074
  251   1HB   HIS  84          1HB       HIS  84   3.048  11.082 -18.367
  252   2HB   HIS  84          2HB       HIS  84   2.335  12.682 -18.571
  253    HD1  HIS  84           HD1      HIS  84   5.491  11.607 -18.079
  254    HD2  HIS  84           HD2      HIS  84   3.091  13.988 -15.640
  255    HE1  HIS  84           HE1      HIS  84   7.061  12.903 -16.573
  256    H    LYS  85           H        LYS  85   0.479  11.922 -14.598
  257    HA   LYS  85           HA       LYS  85  -0.799  14.496 -15.168
  258   1HB   LYS  85          1HB       LYS  85  -0.553  12.632 -12.800
  259   2HB   LYS  85          2HB       LYS  85  -1.385  14.182 -12.669
  260   1HG   LYS  85          1HG       LYS  85  -2.110  12.410 -14.961
  261   2HG   LYS  85          2HG       LYS  85  -2.691  11.956 -13.358
  262   1HD   LYS  85          1HD       LYS  85  -3.043  14.731 -14.519
  263   2HD   LYS  85          2HD       LYS  85  -4.257  13.460 -14.674
  264   1HE   LYS  85          1HE       LYS  85  -4.090  13.248 -12.093
  265   2HE   LYS  85          2HE       LYS  85  -3.294  14.834 -12.160
  266   1HZ   LYS  85          1HZ       LYS  85  -5.164  15.614 -13.547
  267   2HZ   LYS  85          2HZ       LYS  85  -5.952  14.132 -13.290
  268   3HZ   LYS  85          3HZ       LYS  85  -5.652  15.171 -11.982
  269    H    ASP  86           H        ASP  86   0.400  16.353 -15.106
  270    HA   ASP  86           HA       ASP  86   2.379  16.695 -12.884
  271   1HB   ASP  86          1HB       ASP  86   3.446  16.033 -15.056
  272   2HB   ASP  86          2HB       ASP  86   2.751  17.478 -15.793
  273    H    ASP  87           H        ASP  87  -0.369  17.689 -13.138
  274    HA   ASP  87           HA       ASP  87  -0.084  20.564 -13.817
  275   1HB   ASP  87          1HB       ASP  87  -2.028  19.085 -14.493
  276   2HB   ASP  87          2HB       ASP  87  -2.469  18.999 -12.787
  277    H    GLY  88           H        GLY  88  -1.417  18.712 -11.046
  278   1HA   GLY  88          1HA       GLY  88  -0.786  19.054  -8.738
  279   2HA   GLY  88          2HA       GLY  88  -0.083  20.608  -9.188
  280    H    SER  89           H        SER  89  -1.699  22.271  -9.971
  281    HA   SER  89           HA       SER  89  -3.477  23.685  -9.358
  282   1HB   SER  89          1HB       SER  89  -5.636  22.637  -9.870
  283   2HB   SER  89          2HB       SER  89  -4.413  22.103 -11.017
  284    HG   SER  89           HG       SER  89  -5.432  20.283 -10.342
  285    H    ALA  90           H        ALA  90  -5.166  20.969  -7.840
  286    HA   ALA  90           HA       ALA  90  -4.913  22.388  -5.217
  287   1HB   ALA  90          1HB       ALA  90  -6.971  20.497  -6.399
  288   2HB   ALA  90          2HB       ALA  90  -7.040  21.111  -4.747
  289   3HB   ALA  90          3HB       ALA  90  -7.167  22.225  -6.107