*HEADER    BLOOD CLOTTING                          19-FEB-99   1FFM              
*TITLE     THE FIRST EGF-LIKE DOMAIN FROM HUMAN BLOOD COAGULATION FVII           
*TITLE    2 (FUCOSYLATED AT SER-60), 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 (RESIDUES 45-87;                     
*COMPND   5 FUCOSYLATED AT SER-60);                                              
*COMPND   6 ENGINEERED: YES;                                                     
*COMPND   7 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,                       
*KEYWDS   2 GLYCOPROTEIN, FUCOSYLATION, O- LINKED FUCOSE                         
*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 1FFM    0                                                
##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_81.54  S_AQ    

assign (resid    1 and  name HA   )(resid    2 and  name HB#  ) 6.0 4.2 0.0 ! A_l      N_N1442  V_11.88  S_AQ    

assign (resid    1 and  name HB#  )(resid    1 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N1162  V_55.62  S_Q1    

assign (resid    2 and  name HA   )(resid    2 and  name HB#  ) 3.3 1.5 0.0 ! A_lr     N_N1375  V_98.62  S_AQ    

assign (resid    2 and  name HB#  )(resid    3 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1279  V_23.8   S_QA    

assign (resid    2 and  name HB#  )(resid   21 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N1376  V_9.354  S_Q1    

assign (resid    2 and  name HB#  )(resid   21 and  name HD2# ) 6.0 4.2 0.5 ! A_r      N_N1378  V_2.981  S_Q2    

assign (resid    5 and  name HA   )(resid    5 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N1018  V_95.06  S_AQ    

assign (resid    5 and  name HA   )(resid    5 and  name HG#  ) 3.3 1.5 0.0 ! A_l      N_N313   V_112.4  S_AQ    

assign (resid    5 and  name HA   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1212  V_18.3   S_AP    

assign (resid    5 and  name HA   )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N956   V_19.49  S_AP    

assign (resid    5 and  name HB#  )(resid    5 and  name HG#  ) 5.0 3.2 0.0 ! A_o      N_N1020  V_437.4  S_QQ    

assign (resid    5 and  name HB#  )(resid    6 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N624   V_46.18  S_QA    *M 6.5/4.3

assign (resid    5 and  name HB#  )(resid   23 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1104  V_11.03  S_QA    

assign (resid    5 and  name HB#  )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N1070  V_34.76  S_QS    

assign (resid    5 and  name HB#  )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_r      N_N1065  V_23.01  S_QR    

assign (resid    5 and  name HB#  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1218  V_81.4   S_QP    

assign (resid    5 and  name HB#  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N961   V_38.1   S_QP    

assign (resid    5 and  name HE21 )(resid    5 and  name HB#  ) 5.0 3.2 0.0 ! A_       N_N1299  V_14.11  S_aQ    

assign (resid    5 and  name HE21 )(resid    5 and  name HG#  ) 3.3 1.5 0.0 ! A_       N_N1298  V_74.61  S_aQ    

assign (resid    5 and  name HE22 )(resid    5 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N974   V_36.28  S_aQ    

assign (resid    5 and  name HG#  )(resid   23 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1103  V_29.81  S_QA    

assign (resid    5 and  name HG#  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1217  V_30.03  S_QP    

assign (resid    5 and  name HG#  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N963   V_58.27  S_QP    

assign (resid    5 and  name HN   )(resid    5 and  name HB#  ) 3.3 1.5 0.0 ! A_       N_N7     V_61.66  S_AQ    

assign (resid    6 and  name HA   )(resid   10 and  name HD#  ) 5.0 3.2 0.0 ! A_lr     N_N1012  V_64.99  S_AQ    

assign (resid    9 and  name HA   )(resid    9 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N996   V_247.6  S_AQ    

assign (resid    9 and  name HA   )(resid   10 and  name HD#  ) 5.0 3.2 0.0 ! A_lr     N_N1011  V_79.02  S_AQ    

assign (resid    9 and  name HB#  )(resid   10 and  name HD#  ) 6.0 4.2 0.0 ! A_o      N_N1016  V_14.73  S_Q1    

assign (resid    9 and  name HB#  )(resid   11 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N844   V_2.691  S_QA    

assign (resid   10 and  name HB2  )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_r      N_N965   V_9.967  S_2P    

assign (resid   10 and  name HB1  )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N1221  V_7.13   S_1P    

assign (resid   10 and  name HB2  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1222  V_29.52  S_2P    

assign (resid   10 and  name HB1  )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N966   V_23.37  S_1P    

assign (resid   10 and  name HG1  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N968   V_10.67  S_1P    

assign (resid   10 and  name HG2  )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N969   V_9.202  S_2P    

assign (resid   10 and  name HG1  )(resid   24 and  name HE#  ) 5.0 3.2 0.0 ! A_r      N_N1223  V_15.09  S_1P    

assign (resid   10 and  name HG2  )(resid   24 and  name HE#  ) 5.0 3.2 0.0 ! A_r      N_N1224  V_11.86  S_2P    

assign (resid   11 and  name HA   )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1210  V_2.47   S_AP    

assign (resid   11 and  name HB2  )(resid   17 and  name HB#  ) 5.0 3.2 0.0 ! A_r      N_N1386  V_10.21  S_SQ    

assign (resid   12 and  name HA   )(resid   12 and  name HB#  ) 5.0 3.2 0.0 ! A_l      N_N80    V_28.74  S_AQ    

assign (resid   12 and  name HB#  )(resid   12 and  name HG#  ) 2.7 0.9 1.0 ! A_       N_N327   V_87.97  S_Q1    

assign (resid   12 and  name HB#  )(resid   13 and  name HD21 ) 6.0 4.2 0.0 ! A_lr     N_N791   V_15.32  S_Qa    

assign (resid   12 and  name HB#  )(resid   13 and  name HD22 ) 6.0 4.2 0.0 ! A_lr     N_N906   V_8.457  S_Qa    

assign (resid   12 and  name HB#  )(resid   13 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N676   V_23.86  S_QA    

assign (resid   12 and  name HB#  )(resid   38 and  name HA   ) 5.0 3.2 0.0 ! A_lr     N_N1032  V_59.19  S_QA    

assign (resid   13 and  name HB1  )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N1184  V_44.24  S_RP    

assign (resid   13 and  name HB1  )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1186  V_43.22  S_RP    

assign (resid   13 and  name HB2  )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N935   V_35.72  S_SP    

assign (resid   13 and  name HB2  )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N922   V_14.75  S_SP    

assign (resid   13 and  name HD21 )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_l      N_N798   V_23.52  S_aP    

assign (resid   13 and  name HD21 )(resid   32 and  name HE#  ) 5.0 3.2 0.0 ! A_r      N_N1285  V_24.43  S_aP   *M 4.3/5.5 

assign (resid   16 and  name HA   )(resid   17 and  name HB#  ) 5.0 3.2 0.0 ! A_r      N_N1484  V_17.05  S_AQ    

assign (resid   16 and  name HB1  )(resid   27 and  name HD#  ) 6.0 4.2 0.0 ! A_r      N_N1454  V_5.019  S_RP    

assign (resid   16 and  name HB2  )(resid   27 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N889   V_12.25  S_SP    

assign (resid   17 and  name HA   )(resid   17 and  name HB#  ) 2.7 0.9 0.0 ! A_r      N_N117   V_84.58  S_AQ    

assign (resid   17 and  name HB#  )(resid   18 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1409  V_24.82  S_QA    

assign (resid   17 and  name HB#  )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N985   V_9.083  S_QA    

assign (resid   17 and  name HN   )(resid   17 and  name HB#  ) 2.7 0.9 0.0 ! A_       N_N114   V_126.2  S_AQ    

assign (resid   18 and  name HB2  )(resid   18 and  name HG#  ) 5.0 3.2 0.0 ! A_or     N_N143   V_185.6  S_2Q    

assign (resid   18 and  name HB1  )(resid   18 and  name HG#  ) 5.0 3.2 0.0 ! A_o      N_N140   V_74.34  S_1Q    

assign (resid   18 and  name HB2  )(resid   27 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N894   V_77.34  S_2P    

assign (resid   18 and  name HB1  )(resid   27 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N893   V_29.59  S_1P    

assign (resid   18 and  name HB1  )(resid   27 and  name HE#  ) 5.0 3.2 0.0 ! A_r      N_N1200  V_31.05  S_1P    

assign (resid   18 and  name HB2  )(resid   27 and  name HE#  ) 5.0 3.2 0.0 ! A_or     N_N1201  V_71.83  S_2P    

assign (resid   18 and  name HD#  )(resid   18 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N136   V_25.25  S_QQ    

assign (resid   18 and  name HD#  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N895   V_52.48  S_QP    

assign (resid   18 and  name HD#  )(resid   27 and  name HZ   ) 5.0 3.2 0.0 ! A_or     N_N1202  V_56.45  S_QA    

assign (resid   18 and  name HG#  )(resid   18 and  name HD#  ) 3.3 1.5 0.0 ! A_lr     N_N145   V_416.5  S_QQ    

assign (resid   18 and  name HG#  )(resid   27 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N896   V_34.83  S_QP    

assign (resid   18 and  name HG#  )(resid   27 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N1203  V_34.64  S_QA    

assign (resid   18 and  name HN   )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_       N_N613   V_4.997  S_AP    

assign (resid   20 and  name HA   )(resid   20 and  name HG#  ) 3.3 1.5 0.0 ! A_r      N_N162   V_72.91  S_AQ    

assign (resid   20 and  name HB2  )(resid   20 and  name HG#  ) 3.3 1.5 0.0 ! A_lr     N_N166   V_186.2  S_RQ    

assign (resid   20 and  name HG#  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1139  V_27.02  S_QA    

assign (resid   20 and  name HG#  )(resid   25 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N1365  V_14.5   S_QA    

assign (resid   20 and  name HG#  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N1126  V_19.45  S_Qm    

assign (resid   20 and  name HG#  )(resid   25 and  name HG11 ) 6.0 4.2 0.0 ! A_       N_N1366  V_12.99  S_Q1    

assign (resid   20 and  name HG#  )(resid   25 and  name HG12 ) 6.0 4.2 0.0 ! A_       N_N1367  V_4.611  S_Q2    

assign (resid   20 and  name HG#  )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N1125  V_18.98  S_Qm    

assign (resid   20 and  name HG#  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N660   V_37.5   S_QA    

assign (resid   20 and  name HN   )(resid   20 and  name HG#  ) 5.0 3.2 0.0 ! A_       N_N157   V_23.86  S_AQ    

assign (resid   22 and  name HA   )(resid   22 and  name HB#  ) 5.0 3.2 0.0 ! A_l      N_N1345  V_42.39  S_AQ    

assign (resid   22 and  name HA   )(resid   22 and  name HG#  ) 3.3 1.5 0.0 ! A_lr     N_N210   V_140.5  S_AQ    

assign (resid   23 and  name HA   )(resid   23 and  name HB#  ) 5.0 3.2 0.0 ! A_or     N_N218   V_175.7  S_AQ    

assign (resid   23 and  name HA   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N953   V_13.24  S_AP    

assign (resid   23 and  name HA   )(resid   24 and  name HE#  ) 6.0 4.2 0.0 ! A_or     N_N1209  V_6.721  S_AP    

assign (resid   23 and  name HB#  )(resid   23 and  name HG#  ) 5.0 3.2 1.0 ! A_o      N_N1160  V_372.2  S_Q1    

assign (resid   23 and  name HB#  )(resid   24 and  name HD#  ) 6.0 4.2 0.0 ! A_r      N_N1463  V_6.436  S_QP    

assign (resid   23 and  name HB#  )(resid   24 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N770   V_64.3   S_QA    

assign (resid   24 and  name HD#  )(resid   24 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N959   V_78.89  S_PS    

assign (resid   24 and  name HD#  )(resid   24 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N1214  V_102.4  S_PR   *M 2.7/3.3 (ave) 

assign (resid   24 and  name HD#  )(resid   25 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N955   V_17.94  S_PA    

assign (resid   24 and  name HD#  )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1320  V_21.14  S_PA    

assign (resid   24 and  name HD#  )(resid   26 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N951   V_3.294  S_PA    

assign (resid   24 and  name HD#  )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1318  V_8.113  S_PA    

assign (resid   24 and  name HD#  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_o      N_N1225  V_32.27  S_Pa    

assign (resid   24 and  name HE#  )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1215  V_42.31  S_PS    

assign (resid   24 and  name HE#  )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_l      N_N958   V_41.23  S_PR    

assign (resid   24 and  name HE#  )(resid   25 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N1211  V_8.844  S_PA   *M 5.0/6.0 

assign (resid   24 and  name HE#  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_       N_N1321  V_5.241  S_PA    

assign (resid   24 and  name HE#  )(resid   26 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N1313  V_1.8    S_PA    

assign (resid   24 and  name HE#  )(resid   26 and  name HN   ) 6.0 4.2 0.0 ! A_       N_N1319  V_5.383  S_PA    

assign (resid   24 and  name HE#  )(resid   36 and  name HA   ) 6.0 4.2 0.0 ! A_o      N_N949   V_12.72  S_PA    

assign (resid   24 and  name HN   )(resid   24 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N771   V_28.82  S_AP    

assign (resid   24 and  name HN   )(resid   24 and  name HE#  ) 5.0 3.2 0.0 ! A_r      N_N1317  V_10.94  S_AP    

assign (resid   25 and  name HD1# )(resid   27 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N899   V_40.32  S_mP    

assign (resid   25 and  name HD1# )(resid   27 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N1204  V_40.32  S_mP    

assign (resid   25 and  name HG2# )(resid   27 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N898   V_35.52  S_mP    

assign (resid   25 and  name HG2# )(resid   27 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N1205  V_35.52  S_mP    

assign (resid   27 and  name HD#  )(resid   27 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N891   V_29.94  S_PS    

assign (resid   27 and  name HD#  )(resid   27 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N892   V_44.85  S_PR    

assign (resid   27 and  name HD#  )(resid   47 and  name H6#  ) 6.0 4.2 0.0 ! A_       N_N1455  V_6.408  S_Px    

assign (resid   27 and  name HE#  )(resid   27 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N1198  V_29.94  S_PS    

assign (resid   27 and  name HE#  )(resid   27 and  name HB2  ) 5.0 3.2 0.0 ! A_l      N_N1199  V_44.91  S_PR    

assign (resid   27 and  name HN   )(resid   27 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N599   V_24.15  S_AP    

assign (resid   28 and  name HB1  )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_r      N_N929   V_4.539  S_RP    

assign (resid   29 and  name HA   )(resid   29 and  name HB#  ) 5.0 3.2 0.0 ! A_or     N_N319   V_86.04  S_AQ    

assign (resid   29 and  name HB#  )(resid   29 and  name HG   ) 5.0 3.2 0.0 ! A_o      N_N1364  V_853.4  S_QA    

assign (resid   29 and  name HB#  )(resid   31 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N854   V_27.89  S_QA    

assign (resid   29 and  name HB#  )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N934   V_31.48  S_QP    

assign (resid   29 and  name HB#  )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_r      N_N921   V_8.397  S_QP    

assign (resid   29 and  name HD*  )(resid   32 and  name HD#  ) 6.0 4.2 2.5 ! A_r      N_N937   V_11.67  S_1P    

assign (resid   29 and  name HD*  )(resid   32 and  name HE#  ) 6.0 4.2 2.5 ! A_r      N_N925   V_13.36  S_1P    

assign (resid   29 and  name HG   )(resid   32 and  name HD#  ) 6.0 4.2 0.0 ! A_or     N_N936   V_86.11  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_19.33  S_AP    

assign (resid   29 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N744   V_16.59  S_AP    

assign (resid   31 and  name HB#  )(resid   32 and  name HD#  ) 6.0 4.2 0.5 ! A_or     N_N938   V_49.37  S_mP    

assign (resid   31 and  name HB#  )(resid   32 and  name HE#  ) 6.0 4.2 0.5 ! A_or     N_N924   V_51.36  S_mP    

assign (resid   31 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_r      N_N1330  V_26.18  S_AP    *M 4.3/5.5

assign (resid   32 and  name HA   )(resid   33 and  name HB#  ) 5.0 3.2 0.0 ! A_       N_N994   V_9.977  S_AQ    

assign (resid   32 and  name HD#  )(resid   32 and  name HB1  ) 5.0 3.2 0.0 ! A_o      N_N932   V_98.5   S_PS    

assign (resid   32 and  name HD#  )(resid   32 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N933   V_81.46  S_PR  *M 2.7/3.3  

assign (resid   32 and  name HD#  )(resid   33 and  name HN   ) 6.0 4.2 0.0 ! A_lr     N_N652   V_12.42  S_PA    

assign (resid   32 and  name HD#  )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1325  V_7.58   S_PA    

assign (resid   32 and  name HD#  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N928   V_51.23  S_PA    

assign (resid   32 and  name HD#  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N931   V_48.24  S_PQ    

assign (resid   32 and  name HD#  )(resid   40 and  name HN   ) 6.0 4.2 0.0 ! A_lr     N_N1413  V_5.312  S_PA    

assign (resid   32 and  name HD#  )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N1322  V_9.099  S_PA    

assign (resid   32 and  name HE#  )(resid   32 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N919   V_23.48  S_PS    

assign (resid   32 and  name HE#  )(resid   32 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N920   V_9.668  S_PR    

assign (resid   32 and  name HE#  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N917   V_13.33  S_PA    

assign (resid   32 and  name HE#  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_l      N_N918   V_36.53  S_PQ    

assign (resid   32 and  name HN   )(resid   32 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N785   V_37.77  S_AP    

assign (resid   32 and  name HN   )(resid   32 and  name HE#  ) 6.0 4.2 0.0 ! A_       N_N1281  V_3.975  S_AP    

assign (resid   32 and  name HZ   )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N914   V_12.95  S_AQ    

assign (resid   33 and  name HA   )(resid   33 and  name HB#  ) 3.3 1.5 0.0 ! A_lr     N_N397   V_153.5  S_AQ    

assign (resid   33 and  name HB#  )(resid   34 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N809   V_102.7  S_QA      *M 2.7/3.3

assign (resid   33 and  name HB#  )(resid   39 and  name HB   ) 5.0 3.2 0.0 ! A_o      N_N1047  V_72.73  S_QA    

assign (resid   33 and  name HB#  )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_o      N_N1045  V_54.02  S_Qm    

assign (resid   33 and  name HB#  )(resid   41 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N1351  V_29.7   S_QA    

assign (resid   33 and  name HB#  )(resid   41 and  name HB1  ) 5.0 3.2 0.0 ! A_o      N_N1368  V_62.79  S_QS    

assign (resid   33 and  name HB#  )(resid   41 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N1133  V_10.95  S_QR    

assign (resid   33 and  name HB#  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N1082  V_22.52  S_QQ    

assign (resid   33 and  name HB#  )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N1134  V_50.57  S_Q2    

assign (resid   33 and  name HG#  )(resid   34 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N810   V_97.82  S_QA    

assign (resid   33 and  name HG#  )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_l      N_N1046  V_24.68  S_Qm    

assign (resid   35 and  name HA   )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N410   V_36.96  S_AQ    

assign (resid   35 and  name HB2  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N420   V_56.99  S_2Q    

assign (resid   35 and  name HB1  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N419   V_31.4   S_1Q    

assign (resid   35 and  name HB1  )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_l      N_N425   V_131    S_1Q    

assign (resid   35 and  name HB2  )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_o      N_N426   V_538.6  S_2Q    

assign (resid   35 and  name HE   )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N430   V_29.47  S_AQ    

assign (resid   35 and  name HE   )(resid   35 and  name HG#  ) 5.0 3.2 0.0 ! A_       N_N433   V_13.07  S_AQ    

assign (resid   35 and  name HG#  )(resid   35 and  name HD#  ) 5.0 3.2 0.0 ! A_       N_N421   V_63.35  S_QQ    

assign (resid   35 and  name HG#  )(resid   36 and  name HD22 ) 6.0 4.2 0.0 ! A_or     N_N942   V_21.07  S_Qa    

assign (resid   39 and  name HA   )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_r      N_N1092  V_4.852  S_AQ    

assign (resid   39 and  name HG2# )(resid   40 and  name HB#  ) 6.0 4.2 0.5 ! A_       N_N1089  V_3.002  S_mQ    

assign (resid   40 and  name HA   )(resid   40 and  name HB#  ) 3.3 1.5 0.0 ! A_r      N_N499   V_68.9   S_AQ    

assign (resid   40 and  name HB#  )(resid   42 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N751   V_3.408  S_QA    

assign (resid   40 and  name HD2  )(resid   40 and  name HB#  ) 5.0 3.2 0.0 ! A_       N_N1310  V_12.76  S_AQ    

assign (resid   40 and  name HE1  )(resid   40 and  name HB#  ) 6.0 4.2 0.0 ! A_       N_N728   V_1.9    S_AQ    

assign (resid   40 and  name HN   )(resid   40 and  name HB#  ) 3.3 1.5 0.0 ! A_l      N_N497   V_115.2  S_AQ    

assign (resid   41 and  name HB1  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_or     N_N1195  V_60.84  S_SQ    

assign (resid   41 and  name HB2  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N528   V_8.485  S_RQ    

assign (resid   41 and  name HD#  )(resid   41 and  name HE#  ) 6.0 4.2 0.0 ! A_o      N_N522   V_45.99  S_QQ    

assign (resid   41 and  name HG#  )(resid   41 and  name HD#  ) 2.7 0.9 1.0 ! A_r      N_N525   V_81.35  S_2Q    

assign (resid   41 and  name HG1  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N534   V_14.72  S_1Q    

assign (resid   41 and  name HG2  )(resid   41 and  name HE#  ) 5.0 3.2 0.0 ! A_       N_N539   V_19.17  S_2Q    

assign (resid   41 and  name HN   )(resid   41 and  name HD#  ) 6.0 4.2 0.0 ! A_o      N_N1197  V_31.55  S_AQ    

assign (resid   45 and  name HA   )(resid   45 and  name HB#  ) 6.0 4.2 0.0 ! A_o      N_N567   V_11.06  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_67     S_A1    

assign (resid    4 and  name HB2  )(resid    5 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N1255  V_25.44  S_2A    *M 6.5/5.5

assign (resid    4 and  name HB1  )(resid    5 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N699   V_27.86  S_1A    *M 6.5/5.5

assign (resid    4 and  name HB1  )(resid    7 and  name HB#  ) 5.0 3.2 0.5 ! A_       N_N1380  V_13.03  S_1m    *M 6.5/5.5

assign (resid    4 and  name HB2  )(resid    7 and  name HB#  ) 5.0 3.2 0.5 ! A_       N_N1379  V_9.013  S_2m    *M 6.5/5.5

assign (resid    4 and  name HN   )(resid    4 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N1     V_320.4  S_AA    

assign (resid    5 and  name HA   )(resid    5 and  name HE21 ) 6.0 4.2 0.0 ! A_or     N_N861   V_23.93  S_Aa    

assign (resid    5 and  name HA   )(resid    5 and  name HE22 ) 6.0 4.2 0.0 ! A_or     N_N977   V_22.49  S_Aa    

assign (resid    5 and  name HA   )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1021  V_17.56  S_AS    

assign (resid    5 and  name HE21 )(resid   23 and  name HA   ) 6.0 4.2 0.0 ! A_       N_N862   V_3.363  S_aA    

assign (resid    5 and  name HE22 )(resid   23 and  name HA   ) 6.0 4.2 0.0 ! A_o      N_N976   V_6.902  S_aA    

assign (resid    5 and  name HN   )(resid    5 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N4     V_26.26  S_AA   *M 4.3/3.3

assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 3.3 1.5 0.0 ! A_or     N_N628   V_107.6  S_AA   *M 4.3/3.3 

assign (resid    6 and  name HA   )(resid    8 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N846   V_3.798  S_AA    

assign (resid    6 and  name HA   )(resid    9 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N820   V_9.821  S_AA    

assign (resid    6 and  name HA   )(resid   10 and  name HG#  ) 5.0 3.2 1.0 ! A_r      N_N1178  V_18.33  S_A2    

assign (resid    6 and  name HA   )(resid   17 and  name HB1  ) 6.0 4.2 0.0 ! A_or     N_N1389  V_35.89  S_A1    

assign (resid    6 and  name HA   )(resid   17 and  name HB2  ) 6.0 4.2 0.0 ! A_lr     N_N1100  V_9.873  S_A2    

assign (resid    6 and  name HN   )(resid    6 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N16    V_46.93  S_AA    

assign (resid    6 and  name HN   )(resid    6 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N614   V_49.07  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_38.68  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_5.234  S_Am    

assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N629   V_41.35  S_AA    

assign (resid    6 and  name HN   )(resid   19 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N621   V_47.77  S_AA    *M 4.3/5.5 (OBT)

assign (resid    7 and  name HB#  )(resid    8 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1085  V_4.226  S_mA    

assign (resid    7 and  name HB#  )(resid    9 and  name HN   ) 6.0 4.2 0.5 ! A_r      N_N823   V_7.838  S_mA    

assign (resid    7 and  name HN   )(resid    7 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N802   V_45.28  S_AA    

assign (resid    7 and  name HN   )(resid    8 and  name HN   ) 5.0 3.2 0.0 ! A_o      N_N808   V_80.81  S_AA    

assign (resid    8 and  name HB1  )(resid    8 and  name HG#  ) 5.0 3.2 1.0 ! A_l      N_N1157  V_220.8  S_11    

assign (resid    8 and  name HB2  )(resid    8 and  name HG#  ) 5.0 3.2 1.0 ! A_o      N_N1158  V_296.7  S_21    

assign (resid    8 and  name HN   )(resid    8 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N25    V_22.05  S_AA    

assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N1290  V_48.67  S_AA    

assign (resid    8 and  name HN   )(resid   10 and  name HD2  ) 6.0 4.2 0.0 ! A_o      N_N1304  V_9.699  S_A2    

assign (resid    8 and  name HN   )(resid   10 and  name HD1  ) 6.0 4.2 0.0 ! A_o      N_N845   V_7.67   S_A1    

assign (resid    9 and  name HA   )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N833   V_30.94  S_AA    

assign (resid    9 and  name HN   )(resid    9 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N31    V_176.7  S_AA    

assign (resid    9 and  name HN   )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_o      N_N1289  V_49.97  S_A2    

assign (resid    9 and  name HN   )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N824   V_48.47  S_A1    

assign (resid   10 and  name HA   )(resid   12 and  name HE21 ) 5.0 3.2 0.0 ! A_r      N_N878   V_7.019  S_Aa    

assign (resid   10 and  name HB2  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1354  V_12.73  S_22    

assign (resid   10 and  name HB1  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1355  V_12.12  S_12    

assign (resid   10 and  name HB2  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_r      N_N42    V_11.13  S_21    

assign (resid   10 and  name HB1  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_l      N_N53    V_17.46  S_11    

assign (resid   10 and  name HB#  )(resid   10 and  name HG#  ) 3.3 1.5 0.0 ! A_       N_N45    V_54.72  S_12    

assign (resid   10 and  name HB2  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_r      N_N868   V_8.995  S_2a    

assign (resid   10 and  name HB1  )(resid   36 and  name HD21 ) 6.0 4.2 0.0 ! A_or     N_N1315  V_2.654  S_1a    

assign (resid   10 and  name HB#  )(resid   36 and  name HD22 ) 6.0 4.2 1.0 ! A_or     N_N943   V_22.98  S_2a    

assign (resid   10 and  name HD1  )(resid   11 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N834   V_34.75  S_1A    

assign (resid   10 and  name HD2  )(resid   11 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N1296  V_24.56  S_2A    

assign (resid   10 and  name HG2  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_lr     N_N1352  V_41.59  S_22    

assign (resid   10 and  name HG2  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_lr     N_N40    V_41.78  S_21    

assign (resid   10 and  name HG1  )(resid   10 and  name HD1  ) 5.0 3.2 0.0 ! A_lr     N_N41    V_46.56  S_11    

assign (resid   10 and  name HG1  )(resid   10 and  name HD2  ) 5.0 3.2 0.0 ! A_lr     N_N1353  V_39.54  S_12    

assign (resid   10 and  name HG1  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N837   V_33.01  S_1A    

assign (resid   10 and  name HG2  )(resid   11 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N838   V_10.04  S_2A    

assign (resid   11 and  name HA   )(resid   11 and  name HB1  ) 2.7 0.9 0.0 ! A_r      N_N66    V_69.73  S_AR    

assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N735   V_170.9  S_AA    

assign (resid   11 and  name HA   )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N978   V_27.95  S_AA    

assign (resid   11 and  name HA   )(resid   36 and  name HB1  ) 5.0 3.2 0.0 ! A_r      N_N1015  V_17.89  S_AR    

assign (resid   11 and  name HB1  )(resid   12 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N742   V_16.12  S_RA    

assign (resid   11 and  name HB1  )(resid   15 and  name HA#  ) 3.3 1.5 1.0 ! A_       N_N1062  V_35.24  S_R2    

assign (resid   11 and  name HB1  )(resid   15 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N881   V_5.538  S_RA    

assign (resid   11 and  name HB1  )(resid   26 and  name HB1  ) 3.3 1.5 0.0 ! A_r      N_N1058  V_30.36  S_RR    

assign (resid   11 and  name HB1  )(resid   26 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N1061  V_4.773  S_RS    

assign (resid   11 and  name HB2  )(resid   15 and  name HA#  ) 5.0 3.2 1.0 ! A_       N_N1102  V_18.2   S_S2    

assign (resid   11 and  name HB2  )(resid   15 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N879   V_2.933  S_SA    

assign (resid   11 and  name HN   )(resid   11 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N59    V_31.71  S_AA    

assign (resid   11 and  name HN   )(resid   11 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N60    V_52.73  S_AS    

assign (resid   11 and  name HN   )(resid   17 and  name HB#  ) 5.0 3.2 1.0 ! A_       N_N839   V_11.24  S_A2    

assign (resid   12 and  name HA   )(resid   13 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N673   V_126.6  S_AA    

assign (resid   12 and  name HA   )(resid   14 and  name HN   ) 6.0 4.2 0.0 ! A_or     N_N712   V_25.95  S_AA    

assign (resid   12 and  name HE21 )(resid   36 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N876   V_5.203  S_aR    

assign (resid   12 and  name HE22 )(resid   38 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N947   V_4.36   S_aS    

assign (resid   12 and  name HE22 )(resid   38 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N946   V_21.49  S_aR    

assign (resid   12 and  name HG#  )(resid   13 and  name HD21 ) 5.0 3.2 1.0 ! A_lr     N_N793   V_28.2   S_2a  *M 4.3/5.5  

assign (resid   12 and  name HG#  )(resid   13 and  name HD22 ) 5.0 3.2 1.0 ! A_r      N_N904   V_13.29  S_2a  *M 4.3/5.5  

assign (resid   12 and  name HG2  )(resid   13 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N675   V_71.57  S_2A    

assign (resid   12 and  name HG1  )(resid   13 and  name HN   ) 5.0 3.2 0.0 ! A_lr     N_N674   V_14.27  S_1A    

assign (resid   12 and  name HG#  )(resid   38 and  name HA   ) 3.3 1.5 1.0 ! A_r      N_N1049  V_36.86  S_2A    

assign (resid   12 and  name HN   )(resid   12 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N71    V_25.59  S_AA    

assign (resid   12 and  name HN   )(resid   12 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N72    V_70.42  S_A1    

assign (resid   12 and  name HN   )(resid   12 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N73    V_42.22  S_A2    

assign (resid   12 and  name HN   )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N743   V_4.786  S_AA    

assign (resid   12 and  name HN   )(resid   37 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N738   V_21.82  S_AR    

assign (resid   12 and  name HN   )(resid   37 and  name HB2  ) 3.3 1.5 0.0 ! A_l      N_N737   V_47.42  S_AS    

assign (resid   13 and  name HB1  )(resid   32 and  name HZ   ) 5.0 3.2 0.0 ! A_or     N_N1188  V_32.6   S_RA    

assign (resid   13 and  name HB1  )(resid   40 and  name HE1  ) 6.0 4.2 0.0 ! A_r      N_N727   V_3.363  S_RA    

assign (resid   13 and  name HB2  )(resid   32 and  name HZ   ) 6.0 4.2 0.0 ! A_or     N_N912   V_21.64  S_SA    

assign (resid   13 and  name HD21 )(resid   37 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N795   V_9.539  S_aR    

assign (resid   13 and  name HD21 )(resid   38 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N797   V_40.59  S_aA    

assign (resid   13 and  name HD22 )(resid   38 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N903   V_47.03  S_aA    

assign (resid   13 and  name HN   )(resid   13 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N83    V_151.3  S_AA    

assign (resid   13 and  name HN   )(resid   13 and  name HD21 ) 5.0 3.2 0.0 ! A_       N_N679   V_4.798  S_Aa    

assign (resid   13 and  name HN   )(resid   13 and  name HD22 ) 6.0 4.2 0.0 ! A_o      N_N681   V_5.769  S_Aa    

assign (resid   13 and  name HN   )(resid   14 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N678   V_30.64  S_AA    

assign (resid   13 and  name HN   )(resid   15 and  name HN   ) 6.0 4.2 0.0 ! A_o      N_N680   V_6.64   S_AA    

assign (resid   14 and  name HA2  )(resid   29 and  name HD1#  ) 5.0 3.2 2.5 ! A_       N_N1024  V_17.7   S_21   *M HD1# 

assign (resid   14 and  name HA1  )(resid   29 and  name HD1#  ) 5.0 3.2 2.5 ! A_l      N_N1023  V_64.61  S_11   *M HD1# 

assign (resid   14 and  name HA#  )(resid   47 and  name H3   ) 5.0 3.2 1.0 ! A_or     N_N1490  V_29.07  S_2x    

assign (resid   14 and  name HN   )(resid   15 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N714   V_45.32  S_AA    

assign (resid   15 and  name HA1  )(resid   16 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N730   V_105    S_1A    

assign (resid   15 and  name HA2  )(resid   16 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N731   V_59.14  S_2A    *M HA2

assign (resid   15 and  name HA2  )(resid   28 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1150  V_28.18  S_2A    

assign (resid   15 and  name HA1  )(resid   28 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1151  V_9.649  S_1A    

assign (resid   15 and  name HA#  )(resid   29 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N1265  V_10.27  S_1A    

assign (resid   15 and  name HN   )(resid   15 and  name HA2  ) 3.3 1.5 0.0 ! A_       N_N103   V_42     S_A1 *M 2.7/3.3

assign (resid   15 and  name HN   )(resid   15 and  name HA1  ) 2.7 0.9 0.0 ! A_       N_N104   V_85.72  S_A2 *M HA1/HA2 switched

assign (resid   16 and  name HA   )(resid   17 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N1414  V_196.3  S_AA    

assign (resid   16 and  name HA   )(resid   47 and  name H3   ) 5.0 3.2 0.0 ! A_lr     N_N1497  V_11.11  S_Ax    

assign (resid   16 and  name HB1  )(resid   27 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N1477  V_9.796  S_RS    

assign (resid   16 and  name HB1  )(resid   27 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N1476  V_30.89  S_RR    

assign (resid   16 and  name HB1  )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N594   V_7.074  S_RA    

assign (resid   16 and  name HB1  )(resid   47 and  name H1   ) 2.7 0.9 0.0 ! A_       N_N1479  V_83.34  S_Rx    

assign (resid   16 and  name HB2  )(resid   27 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N1014  V_19.94  S_SS    

assign (resid   16 and  name HB2  )(resid   27 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N1013  V_50.37  S_SR    

assign (resid   16 and  name HB2  )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1408  V_5.575  S_SA    

assign (resid   16 and  name HB2  )(resid   47 and  name H1   ) 3.3 1.5 0.0 ! A_       N_N1478  V_58.34  S_Sx   *M 2.7/3.3 

assign (resid   16 and  name HB2  )(resid   47 and  name H6#  ) 6.0 4.2 0.0 ! A_or     N_N1493  V_29.61  S_Sx    

assign (resid   16 and  name HN   )(resid   16 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N109   V_67.24  S_AA    

assign (resid   16 and  name HN   )(resid   16 and  name HB2  ) 3.3 1.5 0.0 ! A_l      N_N1415  V_55.53  S_AS    

assign (resid   16 and  name HN   )(resid   26 and  name HA   ) 6.0 4.2 0.0 ! A_l      N_N734   V_9.609  S_AA    

assign (resid   16 and  name HN   )(resid   27 and  name HB1  ) 5.0 3.2 0.0 ! A_       N_N732   V_5.664  S_AS    

assign (resid   16 and  name HN   )(resid   27 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N733   V_20.07  S_AR    

assign (resid   16 and  name HN   )(resid   27 and  name HN   ) 3.3 1.5 0.0 ! A_       N_N1262  V_29.83  S_AA    

assign (resid   16 and  name HN   )(resid   47 and  name H1   ) 5.0 3.2 0.0 ! A_       N_N1417  V_7.131  S_Ax    

assign (resid   16 and  name HN   )(resid   47 and  name H4   ) 5.0 3.2 0.0 ! A_       N_N1419  V_5.637  S_Ax    

assign (resid   16 and  name HN   )(resid   47 and  name H5   ) 3.3 1.5 0.0 ! A_       N_N1418  V_31.79  S_Ax    

assign (resid   16 and  name HN   )(resid   47 and  name H6#  ) 5.0 3.2 0.0 ! A_       N_N1423  V_15.28  S_Ax    

assign (resid   17 and  name HA   )(resid   18 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N600   V_148.8  S_AA    

assign (resid   17 and  name HA   )(resid   26 and  name HA   ) 2.7 0.9 0.0 ! A_r      N_N982   V_76.91  S_AA    

assign (resid   17 and  name HA   )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N590   V_28.37  S_AA   *M 3.3/4.3 

assign (resid   17 and  name HN   )(resid   17 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N112   V_22.79  S_AA    

assign (resid   17 and  name HN   )(resid   26 and  name HA   ) 6.0 4.2 0.0 ! A_l      N_N690   V_7.254  S_AA    

assign (resid   18 and  name HB2  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_lr     N_N1360  V_7.417  S_2m    

assign (resid   18 and  name HB1  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_r      N_N1361  V_5.865  S_1m    

assign (resid   18 and  name HB2  )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N1129  V_17.85  S_2m    

assign (resid   18 and  name HB1  )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N1130  V_17     S_1m    

assign (resid   18 and  name HB1  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N1436  V_8.29   S_1A    

assign (resid   18 and  name HB2  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_lr     N_N1435  V_5.676  S_2A    

assign (resid   18 and  name HN   )(resid   18 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N121   V_34.98  S_AA    

assign (resid   18 and  name HN   )(resid   18 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N123   V_31.96  S_A1    

assign (resid   18 and  name HN   )(resid   18 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N124   V_28.62  S_A2    

assign (resid   18 and  name HN   )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N607   V_5.322  S_Am    

assign (resid   18 and  name HN   )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N609   V_27.29  S_AA    

assign (resid   18 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N601   V_20.13  S_AA    

assign (resid   19 and  name HA   )(resid   24 and  name HA   ) 3.3 1.5 0.0 ! A_r      N_N986   V_46.77  S_AA    *M 2.7/3.3

assign (resid   19 and  name HA   )(resid   24 and  name HB2  ) 6.0 4.2 0.0 ! A_or     N_N1156  V_23.49  S_AR    

assign (resid   19 and  name HN   )(resid   19 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N153   V_90.63  S_AA    

assign (resid   19 and  name HN   )(resid   19 and  name HB2  ) 5.0 3.2 0.0 ! A_l      N_N151   V_65.49  S_A2    *M 3.3/4.3

assign (resid   19 and  name HN   )(resid   19 and  name HB1  ) 3.3 1.5 0.0 ! A_l      N_N152   V_77.27  S_A1    

assign (resid   20 and  name HA   )(resid   20 and  name HB1  ) 2.7 0.9 0.0 ! A_r      N_N163   V_51.74  S_AS    

assign (resid   20 and  name HA   )(resid   20 and  name HB2  ) 3.3 1.5 0.0 ! A_r      N_N164   V_43.52  S_AR      *M 2.7/3.3

assign (resid   20 and  name HA   )(resid   20 and  name HE21 ) 6.0 4.2 0.0 ! A_r      N_N1457  V_2.993  S_Aa    

assign (resid   20 and  name HA   )(resid   20 and  name HE22 ) 6.0 4.2 0.0 ! A_r      N_N1458  V_-3.874 S_Aa    

assign (resid   20 and  name HA   )(resid   21 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N682   V_38.43  S_AA    

assign (resid   20 and  name HB1  )(resid   21 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N684   V_65.84  S_SA    

assign (resid   20 and  name HB1  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1140  V_10.06  S_SA    

assign (resid   20 and  name HB1  )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N1127  V_9.692  S_Sm    

assign (resid   20 and  name HB1  )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N1128  V_4.845  S_Sm    

assign (resid   20 and  name HB2  )(resid   21 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N683   V_47.69  S_RA    

assign (resid   20 and  name HB2  )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1141  V_9.732  S_RA    

assign (resid   20 and  name HB2  )(resid   25 and  name HD1# ) 5.0 3.2 0.5 ! A_       N_N1124  V_18.06  S_Rm    

assign (resid   20 and  name HB2  )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N1123  V_13.54  S_Rm    

assign (resid   20 and  name HB2  )(resid   25 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N1438  V_3.383  S_RA    

assign (resid   20 and  name HE21 )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_o      N_N887   V_6.438  S_am    

assign (resid   20 and  name HE21 )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_o      N_N885   V_4.4    S_am    

assign (resid   20 and  name HE22 )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N970   V_5.468  S_am    

assign (resid   20 and  name HE22 )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N971   V_2.637  S_am    

assign (resid   20 and  name HN   )(resid   20 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N156   V_113.7  S_AA    

assign (resid   20 and  name HN   )(resid   23 and  name HN   ) 6.0 4.2 0.0 ! A_       N_N778   V_8.01   S_AA  *M 

assign (resid   20 and  name HN   )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N774   V_89.29  S_AA    

assign (resid   20 and  name HN   )(resid   24 and  name HB1  ) 5.0 3.2 0.0 ! A_o      N_N1179  V_35.6   S_AS    

assign (resid   20 and  name HN   )(resid   24 and  name HB2  ) 5.0 3.2 0.0 ! A_       N_N775   V_4.307  S_AR    

assign (resid   20 and  name HN   )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N663   V_9.912  S_AA    

assign (resid   21 and  name HA   )(resid   21 and  name HB#  ) 5.0 3.2 0.0 ! A_r      N_N182   V_58.54  S_A1    

assign (resid   21 and  name HA   )(resid   21 and  name HB#  ) 5.0 3.2 0.0 ! A_o      N_N1348  V_75.67  S_A2    

assign (resid   21 and  name HA   )(resid   21 and  name HD1# ) 5.0 3.2 0.5 ! A_r      N_N196   V_36.16  S_A1    

assign (resid   21 and  name HA   )(resid   21 and  name HD2# ) 5.0 3.2 0.5 ! A_r      N_N197   V_39.42  S_A2    

assign (resid   21 and  name HN   )(resid   21 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N171   V_104.3  S_AA    

assign (resid   21 and  name HN   )(resid   21 and  name HD2# ) 5.0 3.2 0.5 ! A_r      N_N1245  V_11.99  S_A2    

assign (resid   21 and  name HN   )(resid   21 and  name HD1# ) 5.0 3.2 0.5 ! A_r      N_N1246  V_12.16  S_A1    

assign (resid   21 and  name HN   )(resid   21 and  name HG   ) 5.0 3.2 0.0 ! A_l      N_N1445  V_30.58  S_AA    

assign (resid   23 and  name HA   )(resid   24 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N768   V_55.76  S_AA   *M 2.7/3.3 

assign (resid   23 and  name HN   )(resid   23 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N214   V_32.26  S_AA    

assign (resid   24 and  name HA   )(resid   24 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N226   V_59.21  S_AR    

assign (resid   24 and  name HA   )(resid   25 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N990   V_3.962  S_AA    

assign (resid   24 and  name HA   )(resid   25 and  name HD1# ) 6.0 4.2 0.5 ! A_       N_N1467  V_4.1    S_Am    

assign (resid   24 and  name HA   )(resid   25 and  name HG2# ) 6.0 4.2 0.5 ! A_       N_N992   V_3.02   S_Am    

assign (resid   24 and  name HA   )(resid   25 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N659   V_106.1  S_AA    

assign (resid   24 and  name HB1  )(resid   25 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N657   V_50.36  S_SA    

assign (resid   24 and  name HB2  )(resid   25 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N656   V_57.93  S_RA    

assign (resid   24 and  name HN   )(resid   24 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N221   V_23.5   S_AA    

assign (resid   25 and  name HA   )(resid   25 and  name HB   ) 2.7 0.9 0.0 ! A_r      N_N246   V_43.73  S_AA    

assign (resid   25 and  name HA   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N983   V_6.686  S_AA    

assign (resid   25 and  name HA   )(resid   26 and  name HB1  ) 6.0 4.2 0.0 ! A_r      N_N1097  V_5.85   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_10.64  S_AS    

assign (resid   25 and  name HA   )(resid   26 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N706   V_178.7  S_AA    

assign (resid   25 and  name HB   )(resid   25 and  name HG12 ) 5.0 3.2 0.0 ! A_r      N_N261   V_47.51  S_A2    

assign (resid   25 and  name HB   )(resid   25 and  name HG11 ) 5.0 3.2 0.0 ! A_o      N_N247   V_330.6  S_A1    

assign (resid   25 and  name HB   )(resid   26 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N708   V_15.9   S_AA    

assign (resid   25 and  name HD1# )(resid   27 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N1207  V_40.32  S_mA    

assign (resid   25 and  name HG11 )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N256   V_24.88  S_1m    

assign (resid   25 and  name HG12 )(resid   25 and  name HG2# ) 5.0 3.2 0.5 ! A_       N_N265   V_27.63  S_2m    

assign (resid   25 and  name HG1# )(resid   26 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N709   V_4.426  S_1A    

assign (resid   25 and  name HG2# )(resid   26 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1403  V_4.486  S_mA    

assign (resid   25 and  name HG2# )(resid   26 and  name HN   ) 5.0 3.2 0.5 ! A_r      N_N707   V_12.07  S_mA    

assign (resid   25 and  name HG2# )(resid   27 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N1206  V_35.52  S_mA    

assign (resid   25 and  name HN   )(resid   25 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N233   V_52.44  S_AA    

assign (resid   25 and  name HN   )(resid   25 and  name HG12 ) 6.0 4.2 0.0 ! A_       N_N235   V_5.448  S_A2    

assign (resid   25 and  name HN   )(resid   25 and  name HG11 ) 6.0 4.2 0.0 ! A_       N_N241   V_3.448  S_A1    

assign (resid   26 and  name HA   )(resid   26 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N282   V_95.84  S_AR    

assign (resid   26 and  name HA   )(resid   26 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N281   V_57.2   S_AS       *M 2.7/3.3

assign (resid   26 and  name HA   )(resid   27 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N591   V_181.5  S_AA    

assign (resid   26 and  name HB1  )(resid   27 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N592   V_25.81  S_RA    

assign (resid   26 and  name HB1  )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N981   V_12.18  S_RA    

assign (resid   26 and  name HB2  )(resid   36 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1147  V_11.25  S_SA    

assign (resid   26 and  name HN   )(resid   26 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N277   V_19.03  S_AA    

assign (resid   26 and  name HN   )(resid   26 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N278   V_51.47  S_AS    

assign (resid   27 and  name HB1  )(resid   28 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N688   V_16.59  S_SA    

assign (resid   27 and  name HB1  )(resid   47 and  name H6#  ) 5.0 3.2 0.0 ! A_       N_N1427  V_37.39  S_Sx    

assign (resid   27 and  name HB2  )(resid   47 and  name H6#  ) 5.0 3.2 0.0 ! A_       N_N1426  V_33.04  S_Rx    

assign (resid   27 and  name HN   )(resid   27 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N289   V_35.42  S_AA    

assign (resid   27 and  name HN   )(resid   27 and  name HB2  ) 3.3 1.5 0.0 ! A_o      N_N291   V_58.31  S_AR      *M 4.3/3.3

assign (resid   28 and  name HA   )(resid   28 and  name HB1  ) 2.7 0.9 0.0 ! A_r      N_N302   V_64.59  S_AR    

assign (resid   28 and  name HA   )(resid   29 and  name HG   ) 5.0 3.2 0.0 ! A_r      N_N1491  V_22.5   S_AA    

assign (resid   28 and  name HA   )(resid   29 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N1263  V_105.9  S_AA    

assign (resid   28 and  name HA   )(resid   32 and  name HB1  ) 6.0 4.2 0.0 ! A_r      N_N1153  V_8.144  S_AS  *M 5.5/6.5  

assign (resid   28 and  name HA   )(resid   32 and  name HB2  ) 6.0 4.2 0.0 ! A_lr     N_N1149  V_7.622  S_AR    

assign (resid   28 and  name HB1  )(resid   29 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N736   V_41.26  S_RA    

assign (resid   28 and  name HB1  )(resid   32 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N1080  V_90.58  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_122.2  S_RR    

assign (resid   28 and  name HB1  )(resid   32 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N782   V_8.189  S_RA    

assign (resid   28 and  name HB2  )(resid   32 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1110  V_120.2  S_SS   *M 3.3/4.3

assign (resid   28 and  name HN   )(resid   28 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N298   V_20.43  S_AA    

assign (resid   28 and  name HN   )(resid   47 and  name H6#  ) 6.0 4.2 0.0 ! A_       N_N1456  V_2.175  S_Ax    

assign (resid   29 and  name HA   )(resid   29 and  name HG   ) 2.7 0.9 0.0 ! A_r      N_N323   V_61.36  S_AA    

assign (resid   29 and  name HA   )(resid   30 and  name HB#  ) 5.0 3.2 1.0 ! A_r      N_N1492  V_18.18  S_A2    

assign (resid   29 and  name HA   )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_r      N_N1007  V_153.2  S_A1    

assign (resid   29 and  name HA   )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_or     N_N1008  V_185.5  S_A2    

assign (resid   29 and  name HD2# )(resid   30 and  name HD2  ) 6.0 4.2 0.5 ! A_l      N_N1033  V_64.32  S_22    

assign (resid   29 and  name HD2# )(resid   30 and  name HD1  ) 6.0 4.2 0.5 ! A_or     N_N1031  V_101.4  S_21    

assign (resid   29 and  name HD1# )(resid   30 and  name HD2  ) 6.0 4.2 0.5 ! A_l      N_N1034  V_14.44  S_12    

assign (resid   29 and  name HD1# )(resid   30 and  name HD1  ) 6.0 4.2 0.5 ! A_l      N_N1036  V_8.989  S_11    

assign (resid   29 and  name HD1# )(resid   32 and  name HZ   ) 6.0 4.2 2.5 ! A_lr     N_N926   V_3.703  S_1A    *M HD1#

assign (resid   29 and  name HD1# )(resid   47 and  name H4   ) 6.0 4.2 2.5 ! A_o      N_N1474  V_31.02  S_1x    *M HD1#

assign (resid   29 and  name HG   )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_l      N_N1040  V_47.37  S_A2  *M 4.3/5.5

assign (resid   29 and  name HG   )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N1041  V_73.57  S_A1  *M 4.3/5.5

assign (resid   29 and  name HG   )(resid   47 and  name H4   ) 3.3 1.5 0.0 ! A_lr     N_N1495  V_46.94  S_Ax    

assign (resid   29 and  name HN   )(resid   29 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N307   V_33.13  S_AA    

assign (resid   29 and  name HN   )(resid   29 and  name HG   ) 5.0 3.2 0.0 ! A_o      N_N309   V_151.1  S_AA    

assign (resid   29 and  name HN   )(resid   30 and  name HD2  ) 6.0 4.2 0.0 ! A_       N_N1447  V_5.554  S_A2    

assign (resid   29 and  name HN   )(resid   30 and  name HD1  ) 6.0 4.2 0.0 ! A_o      N_N1448  V_14.14  S_A1    

assign (resid   29 and  name HN   )(resid   32 and  name HB1  ) 6.0 4.2 0.0 ! A_o      N_N1443  V_20.84  S_AS    

assign (resid   29 and  name HN   )(resid   32 and  name HB2  ) 6.0 4.2 0.0 ! A_o      N_N740   V_25.06  S_AR    

assign (resid   30 and  name HA   )(resid   30 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N338   V_50.71  S_A1    

assign (resid   30 and  name HA   )(resid   30 and  name HB2  ) 3.3 1.5 0.0 ! A_r      N_N348   V_47.66  S_A2  *M 2.7/3.3  

assign (resid   30 and  name HA   )(resid   32 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N780   V_8.743  S_AA    

assign (resid   30 and  name HB1  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_       N_N360   V_17.3   S_12    

assign (resid   30 and  name HB2  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N366   V_69.37  S_21    

assign (resid   30 and  name HB2  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_o      N_N367   V_105.5  S_22    

assign (resid   30 and  name HB1  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_r      N_N350   V_20.5   S_11    

assign (resid   30 and  name HD2  )(resid   31 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1302  V_13.71  S_2A    

assign (resid   30 and  name HD1  )(resid   31 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1303  V_8.117  S_1A    

assign (resid   30 and  name HG1  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N362   V_117.7  S_11    

assign (resid   30 and  name HG1  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_o      N_N363   V_119    S_12    

assign (resid   30 and  name HG2  )(resid   30 and  name HD1  ) 5.0 3.2 0.0 ! A_o      N_N364   V_93.91  S_21    

assign (resid   30 and  name HG2  )(resid   30 and  name HD2  ) 5.0 3.2 0.0 ! A_o      N_N365   V_101    S_22    

assign (resid   31 and  name HA   )(resid   41 and  name HB1  ) 5.0 3.2 0.0 ! A_l      N_N1028  V_48.29  S_AS  *M 3.3/5.0 

assign (resid   31 and  name HA   )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N763   V_5.422  S_AA    

assign (resid   31 and  name HB#  )(resid   32 and  name HB2  ) 6.0 4.2 0.5 ! A_       N_N1088  V_4.083  S_mR    

assign (resid   31 and  name HB#  )(resid   32 and  name HZ   ) 6.0 4.2 0.5 ! A_or     N_N910   V_32.14  S_mA    

assign (resid   31 and  name HB#  )(resid   40 and  name HD2  ) 5.0 3.2 0.5 ! A_r      N_N1311  V_10.55  S_mA    

assign (resid   31 and  name HN   )(resid   31 and  name HA   ) 3.3 1.5 0.0 ! A_l      N_N369   V_57.9   S_AA    

assign (resid   31 and  name HN   )(resid   32 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N1305  V_41.1   S_AA    

assign (resid   32 and  name HA   )(resid   32 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N379   V_58.21  S_AS    

assign (resid   32 and  name HA   )(resid   33 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N640   V_126.5  S_AA    

assign (resid   32 and  name HA   )(resid   40 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N995   V_48.89  S_AA    

assign (resid   32 and  name HA   )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N993   V_16.21  S_A2    

assign (resid   32 and  name HA   )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N765   V_75.13  S_AA    

assign (resid   32 and  name HB1  )(resid   33 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N645   V_80.05  S_SA    

assign (resid   32 and  name HB1  )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N1154  V_55.18  S_SA    

assign (resid   32 and  name HB1  )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N1093  V_24.61  S_SA    

assign (resid   32 and  name HB2  )(resid   33 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N646   V_18.35  S_RA    

assign (resid   32 and  name HB2  )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1106  V_9.341  S_RA    

assign (resid   32 and  name HN   )(resid   32 and  name HA   ) 5.0 3.2 0.0 ! A_l      N_N375   V_36.56  S_AA    

assign (resid   32 and  name HZ   )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N915   V_3.868  S_AA    

assign (resid   33 and  name HA   )(resid   34 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N801   V_81.47  S_AA    

assign (resid   33 and  name HA   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_r      N_N1165  V_9.319  S_AA    

assign (resid   33 and  name HN   )(resid   33 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N393   V_32.02  S_AA    

assign (resid   33 and  name HN   )(resid   34 and  name HA2  ) 6.0 4.2 0.0 ! A_o      N_N1411  V_30.15  S_A2    

assign (resid   33 and  name HN   )(resid   34 and  name HA1  ) 6.0 4.2 0.0 ! A_o      N_N1233  V_13.93  S_A1    

assign (resid   33 and  name HN   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1234  V_13.3   S_AA    

assign (resid   33 and  name HN   )(resid   37 and  name HN   ) 6.0 4.2 0.0 ! A_l      N_N653   V_4.169  S_AA    

assign (resid   33 and  name HN   )(resid   39 and  name HB   ) 6.0 4.2 0.0 ! A_o      N_N644   V_27.93  S_AA    

assign (resid   33 and  name HN   )(resid   39 and  name HG2# ) 6.0 4.2 0.5 ! A_l      N_N1190  V_11.15  S_Am    

assign (resid   33 and  name HN   )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N649   V_20.54  S_AA    

assign (resid   33 and  name HN   )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N641   V_13.16  S_AA    

assign (resid   33 and  name HN   )(resid   41 and  name HG#  ) 5.0 3.2 1.0 ! A_       N_N648   V_6.647  S_A2    

assign (resid   33 and  name HN   )(resid   41 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N650   V_4.83   S_AA    

assign (resid   34 and  name HA1  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_or     N_N666   V_32.17  S_1A    

assign (resid   34 and  name HA2  )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N668   V_6.159  S_2A    

assign (resid   34 and  name HA#  )(resid   37 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N826   V_9.378  S_1A    

assign (resid   34 and  name HA#  )(resid   38 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N586   V_8.893  S_1A    

assign (resid   34 and  name HA#  )(resid   39 and  name HN   ) 5.0 3.2 1.0 ! A_r      N_N716   V_4.805  S_1A    

assign (resid   35 and  name HA   )(resid   37 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N827   V_6.681  S_AA    

assign (resid   35 and  name HN   )(resid   35 and  name HA   ) 3.3 1.5 0.0 ! A_r      N_N409   V_47.92  S_AA    *M 2.7/3.3

assign (resid   35 and  name HN   )(resid   36 and  name HN   ) 5.0 3.2 0.0 ! A_o      N_N634   V_63.26  S_AA    

assign (resid   35 and  name HN   )(resid   37 and  name HN   ) 5.0 3.2 0.0 ! A_       N_N639   V_4.398  S_AA    

assign (resid   35 and  name HN   )(resid   38 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1405  V_5.826  S_AA    

assign (resid   36 and  name HA   )(resid   36 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N443   V_69.19  S_AR    

assign (resid   36 and  name HA   )(resid   36 and  name HD21 ) 5.0 3.2 0.0 ! A_r      N_N864   V_9.754  S_Aa    

assign (resid   36 and  name HA   )(resid   36 and  name HD22 ) 6.0 4.2 0.0 ! A_or     N_N939   V_8.587  S_Aa    

assign (resid   36 and  name HB1  )(resid   38 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N583   V_8.156  S_RA    

assign (resid   36 and  name HD21 )(resid   36 and  name HB2  ) 5.0 3.2 0.0 ! A_     N_N866   V_28.36  S_aR *M 3.3/4.3/5.0

assign (resid   36 and  name HD21 )(resid   36 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N867   V_45.13  S_aS *switched 2.7/3.3

assign (resid   36 and  name HN   )(resid   36 and  name HA   ) 3.3 1.5 0.0 ! A_r      N_N442   V_29.97  S_AA    

assign (resid   36 and  name HN   )(resid   36 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N441   V_37.46  S_AS    

assign (resid   36 and  name HN   )(resid   37 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N667   V_3.672  S_AA    

assign (resid   36 and  name HN   )(resid   37 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N665   V_62.6   S_AA    

assign (resid   36 and  name HN   )(resid   38 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N587   V_24.41  S_AA    

assign (resid   37 and  name HA   )(resid   37 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N458   V_105    S_AR    

assign (resid   37 and  name HA   )(resid   39 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N717   V_6.517  S_AA    

assign (resid   37 and  name HB1  )(resid   39 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N723   V_2.103  S_RA    

assign (resid   37 and  name HN   )(resid   37 and  name HA   ) 2.7 0.9 0.0 ! A_       N_N453   V_155.9  S_AA    

assign (resid   37 and  name HN   )(resid   38 and  name HN   ) 3.3 1.5 0.0 ! A_r      N_N589   V_34.41  S_AA    

assign (resid   38 and  name HA   )(resid   38 and  name HB2  ) 2.7 0.9 0.0 ! A_       N_N469   V_105.3  S_AR    

assign (resid   38 and  name HB1  )(resid   38 and  name HG1  ) 5.0 3.2 0.0 ! A_r      N_N480   V_77.5   S_S1    

assign (resid   38 and  name HB1  )(resid   38 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N486   V_228.7  S_S2    

assign (resid   38 and  name HB2  )(resid   38 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N477   V_42.98  S_R1    

assign (resid   38 and  name HB2  )(resid   38 and  name HG2  ) 5.0 3.2 0.0 ! A_o      N_N478   V_274.7  S_R2    

assign (resid   38 and  name HN   )(resid   38 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N465   V_28.45  S_AA    

assign (resid   38 and  name HN   )(resid   38 and  name HB1  ) 3.3 1.5 0.0 ! A_       N_N578   V_42.66  S_AS  *M 2.7/3.3  

assign (resid   38 and  name HN   )(resid   38 and  name HG2  ) 5.0 3.2 0.0 ! A_       N_N580   V_23.58  S_A2    

assign (resid   38 and  name HN   )(resid   38 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N581   V_19.76  S_A1    

assign (resid   38 and  name HN   )(resid   39 and  name HB   ) 5.0 3.2 0.0 ! A_       N_N582   V_5.937  S_AA    

assign (resid   38 and  name HN   )(resid   39 and  name HN   ) 2.7 0.9 0.0 ! A_       N_N588   V_57.49  S_AA    

assign (resid   39 and  name HA   )(resid   40 and  name HN   ) 3.3 1.5 0.0 ! A_lr     N_N630   V_156.5  S_AA    

assign (resid   39 and  name HG2# )(resid   39 and  name HG1  ) 5.0 3.2 0.5 ! A_       N_N1148  V_29.63  S_mA    

assign (resid   39 and  name HG2# )(resid   40 and  name HA   ) 6.0 4.2 0.5 ! A_       N_N1171  V_4.788  S_mA    

assign (resid   39 and  name HG2# )(resid   40 and  name HN   ) 6.0 4.2 0.5 ! A_lr     N_N631   V_31.21  S_mA    

assign (resid   39 and  name HN   )(resid   39 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N487   V_27.69  S_AA    

assign (resid   39 and  name HN   )(resid   39 and  name HB   ) 2.7 0.9 0.0 ! A_       N_N488   V_71.17  S_AA    

assign (resid   40 and  name HA   )(resid   40 and  name HD2  ) 5.0 3.2 0.0 ! A_r      N_N1307  V_9.888  S_AA    

assign (resid   40 and  name HA   )(resid   41 and  name HN   ) 2.7 0.9 0.0 ! A_r      N_N764   V_131.3  S_AA    

assign (resid   40 and  name HD2  )(resid   41 and  name HN   ) 6.0 4.2 0.0 ! A_r      N_N1277  V_2.81   S_AA    

assign (resid   40 and  name HN   )(resid   40 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N496   V_20.39  S_AA    

assign (resid   41 and  name HA   )(resid   41 and  name HB1  ) 2.7 0.9 0.0 ! A_       N_N511   V_66.36  S_AS    

assign (resid   41 and  name HA   )(resid   43 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N1271  V_4.517  S_AA    

assign (resid   41 and  name HB1  )(resid   41 and  name HG#  ) 2.7 0.9 1.0 ! A_       N_N524   V_86.73  S_S1    

assign (resid   41 and  name HB1  )(resid   42 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N748   V_21.1   S_SA    

assign (resid   41 and  name HB1  )(resid   43 and  name HN   ) 5.0 3.2 0.0 ! A_r      N_N779   V_5.22   S_SA    

assign (resid   41 and  name HB2  )(resid   41 and  name HG2  ) 5.0 3.2 0.0 ! A_       N_N531   V_104.8  S_R2    

assign (resid   41 and  name HB2  )(resid   41 and  name HG1  ) 5.0 3.2 0.0 ! A_o      N_N530   V_356.3  S_R1    

assign (resid   41 and  name HN   )(resid   41 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N504   V_90.07  S_AA    

assign (resid   41 and  name HN   )(resid   41 and  name HB2  ) 3.3 1.5 0.0 ! A_       N_N506   V_36.39  S_AR    

assign (resid   41 and  name HN   )(resid   41 and  name HG2  ) 5.0 3.2 0.0 ! A_       N_N508   V_28.86  S_A2    

assign (resid   41 and  name HN   )(resid   41 and  name HG1  ) 5.0 3.2 0.0 ! A_       N_N507   V_11.21  S_A1    

assign (resid   42 and  name HN   )(resid   42 and  name HA   ) 5.0 3.2 0.0 ! A_o      N_N544   V_44.81  S_AA    

assign (resid   43 and  name HN   )(resid   43 and  name HA   ) 3.3 1.5 0.0 ! A_       N_N554   V_65.87  S_AA   *M 2.7/3.3 

assign (resid   45 and  name HN   )(resid   45 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N564   V_8.385  S_AA    

assign (resid   46 and  name HN   )(resid   46 and  name HA   ) 5.0 3.2 0.0 ! A_       N_N1273  V_8.191  S_AA    

assign (resid   47 and  name H2   )(resid   47 and  name H1   ) 5.0 3.2 0.0 ! A_o      N_N1483  V_196.6  S_xx    

assign (resid   47 and  name H3   )(resid   47 and  name H1   ) 5.0 3.2 0.0 ! A_l      N_N1482  V_37.26  S_xx    

assign (resid   47 and  name H4   )(resid   47 and  name H5   ) 2.7 0.9 0.0 ! A_       N_N1421  V_123.8  S_xx    

assign (resid   47 and  name H4   )(resid   47 and  name H6#  ) 3.3 1.5 0.0 ! A_l      N_N1496  V_158.3  S_xx    

assign (resid   47 and  name H5   )(resid   47 and  name H1   ) 5.0 3.2 0.0 ! A_       N_N1480  V_10.74  S_xx    

assign (resid   47 and  name H5   )(resid   47 and  name H4   ) 2.7 0.9 0.0 ! A_       N_N1420  V_99.66  S_xx    

assign (resid   47 and  name H5   )(resid   47 and  name H6#  ) 2.7 0.9 0.0 ! A_       N_N1489  V_121    S_xx    

assign (resid   47 and  name H6#  )(resid   47 and  name H1   ) 5.0 3.2 0.0 ! A_       N_N1488  V_14.78  S_xx    

assign (resid   47 and  name H6#  )(resid   47 and  name H4   ) 3.3 1.5 0.0 ! A_l      N_N1473  V_125.9  S_xx    

assign (resid   47 and  name H6#  )(resid   47 and  name H5   ) 3.3 1.5 0.0 ! A_       N_N1475  V_114.3  S_xx    

####
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  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

 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

!

! 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 

!

! Fucose 1C4 conformation

assign (resid  47 and name c1 ) (resid  47 and name c2 ) (resid  47 and name c3 ) (resid  47 and name c4 )  1.0  60.0 10.0 2 

assign (resid  47 and name c2 ) (resid  47 and name c3 ) (resid  47 and name c4 ) (resid  47 and name c5 )  1.0 -60.0 10.0 2 

assign (resid  47 and name c3 ) (resid  47 and name c4 ) (resid  47 and name c5 ) (resid  47 and name o5 )  1.0  60.0 10.0 2 

assign (resid  47 and name c4 ) (resid  47 and name c5 ) (resid  47 and name o5 ) (resid  47 and name c1 )  1.0 -60.0 10.0 2 

assign (resid  47 and name c5 ) (resid  47 and name o5 ) (resid  47 and name c1 ) (resid  47 and name c2 )  1.0  60.0 10.0 2 

assign (resid  47 and name o5 ) (resid  47 and name c1 ) (resid  47 and name c2 ) (resid  47 and name c3 )  1.0 -60.0 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  16 and name n ) (resid  16 and name ca ) (resid  16 and name cb ) (resid  16 and name og )   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  24 and name n ) (resid  24 and name ca ) (resid  24 and name cb ) (resid  24 and name cg )   1.0   60.0 20.02 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  -1.472 -18.158  -5.567
    2   2H    SER  45          2H        SER  45  -0.055 -18.921  -6.111
    3   3H    SER  45          3H        SER  45  -0.634 -17.542  -6.911
    4    HA   SER  45           HA       SER  45  -1.219 -19.412  -8.253
    5   1HB   SER  45          1HB       SER  45  -2.497 -20.502  -5.731
    6   2HB   SER  45          2HB       SER  45  -2.244 -21.352  -7.252
    7    HG   SER  45           HG       SER  45  -0.436 -20.677  -5.232
    8    H    ASP  46           H        ASP  46  -2.349 -16.824  -7.649
    9    HA   ASP  46           HA       ASP  46  -5.287 -17.405  -7.860
   10   1HB   ASP  46          1HB       ASP  46  -3.775 -15.023  -6.738
   11   2HB   ASP  46          2HB       ASP  46  -5.533 -15.131  -6.849
   12    H    GLY  47           H        GLY  47  -3.746 -17.524 -10.186
   13   1HA   GLY  47          1HA       GLY  47  -4.015 -16.699 -12.394
   14   2HA   GLY  47          2HA       GLY  47  -4.902 -15.322 -11.739
   15    H    ASP  48           H        ASP  48  -2.420 -15.711 -13.589
   16    HA   ASP  48           HA       ASP  48  -0.584 -13.843 -12.125
   17   1HB   ASP  48          1HB       ASP  48  -0.246 -16.049 -14.138
   18   2HB   ASP  48          2HB       ASP  48   0.972 -14.778 -14.042
   19    H    GLN  49           H        GLN  49  -1.561 -11.865 -12.780
   20    HA   GLN  49           HA       GLN  49  -1.976 -11.382 -15.687
   21   1HB   GLN  49          1HB       GLN  49  -2.613  -9.831 -13.158
   22   2HB   GLN  49          2HB       GLN  49  -3.039  -9.290 -14.782
   23   1HG   GLN  49          1HG       GLN  49  -4.994 -10.389 -14.171
   24   2HG   GLN  49          2HG       GLN  49  -4.116 -11.698 -14.963
   25   1HE2  GLN  49          2HE2      GLN  49  -3.873 -10.239 -11.662
   26   2HE2  GLN  49          1HE2      GLN  49  -4.013 -11.720 -10.843
   27    H    CYS  50           H        CYS  50   0.750 -11.584 -14.363
   28    HA   CYS  50           HA       CYS  50   1.768  -8.884 -15.181
   29   1HB   CYS  50          1HB       CYS  50   1.678  -9.298 -12.696
   30   2HB   CYS  50          2HB       CYS  50   2.781 -10.653 -12.932
   31    H    ALA  51           H        ALA  51   1.594 -11.158 -16.904
   32    HA   ALA  51           HA       ALA  51   4.261 -12.434 -16.961
   33   1HB   ALA  51          1HB       ALA  51   1.752 -12.623 -18.656
   34   2HB   ALA  51          2HB       ALA  51   3.190 -13.610 -18.923
   35   3HB   ALA  51          3HB       ALA  51   2.282 -13.763 -17.419
   36    H    SER  52           H        SER  52   2.290 -10.323 -19.088
   37    HA   SER  52           HA       SER  52   4.696  -9.771 -20.754
   38   1HB   SER  52          1HB       SER  52   1.792  -8.968 -21.095
   39   2HB   SER  52          2HB       SER  52   3.051  -8.900 -22.325
   40    HG   SER  52           HG       SER  52   1.468 -10.917 -21.747
   41    H    SER  53           H        SER  53   4.007  -8.581 -17.942
   42    HA   SER  53           HA       SER  53   4.161  -6.479 -16.871
   43   1HB   SER  53          1HB       SER  53   5.661  -5.888 -19.441
   44   2HB   SER  53          2HB       SER  53   5.856  -5.045 -17.907
   45    HG   SER  53           HG       SER  53   7.434  -6.696 -18.254
   46    HA   PRO  54           HA       PRO  54   0.770  -4.634 -19.424
   47   1HB   PRO  54          1HB       PRO  54  -0.976  -4.258 -17.351
   48   2HB   PRO  54          2HB       PRO  54  -0.868  -5.779 -18.260
   49   1HG   PRO  54          1HG       PRO  54   0.257  -5.082 -15.597
   50   2HG   PRO  54          2HG       PRO  54  -0.460  -6.599 -16.158
   51   1HD   PRO  54          1HD       PRO  54   2.230  -6.191 -15.929
   52   2HD   PRO  54          2HD       PRO  54   1.499  -7.339 -17.072
   53    H    CYS  55           H        CYS  55   2.352  -3.694 -16.431
   54    HA   CYS  55           HA       CYS  55   1.418  -1.010 -16.165
   55   1HB   CYS  55          1HB       CYS  55   4.144  -2.209 -15.554
   56   2HB   CYS  55          2HB       CYS  55   3.497  -0.729 -14.852
   57    H    GLN  56           H        GLN  56   2.769   0.974 -16.665
   58    HA   GLN  56           HA       GLN  56   4.452   0.689 -19.121
   59   1HB   GLN  56          1HB       GLN  56   1.829   1.320 -19.256
   60   2HB   GLN  56          2HB       GLN  56   2.496   2.931 -18.985
   61   1HG   GLN  56          1HG       GLN  56   3.593   2.970 -21.004
   62   2HG   GLN  56          2HG       GLN  56   3.868   1.228 -21.007
   63   1HE2  GLN  56          2HE2      GLN  56   1.357   0.132 -20.817
   64   2HE2  GLN  56          1HE2      GLN  56   0.372   0.642 -22.102
   65    H    ASN  57           H        ASN  57   5.385   3.006 -19.637
   66    HA   ASN  57           HA       ASN  57   6.848   4.722 -18.939
   67   1HB   ASN  57          1HB       ASN  57   4.500   4.817 -17.051
   68   2HB   ASN  57          2HB       ASN  57   5.825   5.969 -16.887
   69   1HD2  ASN  57          2HD2      ASN  57   3.090   6.668 -17.702
   70   2HD2  ASN  57          1HD2      ASN  57   3.191   7.294 -19.277
   71    H    GLY  58           H        GLY  58   7.749   2.196 -18.128
   72   1HA   GLY  58          1HA       GLY  58   9.255   1.199 -16.630
   73   2HA   GLY  58          2HA       GLY  58   9.572   2.827 -16.032
   74    H    GLY  59           H        GLY  59   6.375   1.369 -15.981
   75   1HA   GLY  59          1HA       GLY  59   6.139   1.850 -13.120
   76   2HA   GLY  59          2HA       GLY  59   4.917   1.098 -14.148
   77    H    SER  60           H        SER  60   5.981   0.268 -11.475
   78    HA   SER  60           HA       SER  60   7.422  -2.255 -12.038
   79   1HB   SER  60          1HB       SER  60   6.510  -0.723  -9.602
   80   2HB   SER  60          2HB       SER  60   7.134  -2.363  -9.457
   81    H    CYS  61           H        CYS  61   6.303  -4.112 -12.442
   82    HA   CYS  61           HA       CYS  61   3.384  -4.213 -11.990
   83   1HB   CYS  61          1HB       CYS  61   4.455  -4.911 -14.114
   84   2HB   CYS  61          2HB       CYS  61   5.360  -6.149 -13.243
   85    H    LYS  62           H        LYS  62   2.415  -5.437 -10.412
   86    HA   LYS  62           HA       LYS  62   4.082  -7.371  -8.854
   87   1HB   LYS  62          1HB       LYS  62   3.398  -4.808  -8.027
   88   2HB   LYS  62          2HB       LYS  62   2.146  -5.805  -7.287
   89   1HG   LYS  62          1HG       LYS  62   4.290  -7.333  -6.720
   90   2HG   LYS  62          2HG       LYS  62   5.077  -5.755  -6.774
   91   1HD   LYS  62          1HD       LYS  62   3.494  -4.869  -5.138
   92   2HD   LYS  62          2HD       LYS  62   2.612  -6.396  -5.130
   93   1HE   LYS  62          1HE       LYS  62   4.248  -7.493  -3.903
   94   2HE   LYS  62          2HE       LYS  62   5.551  -6.461  -4.529
   95   1HZ   LYS  62          1HZ       LYS  62   3.360  -5.448  -2.802
   96   2HZ   LYS  62          2HZ       LYS  62   4.858  -5.965  -2.187
   97   3HZ   LYS  62          3HZ       LYS  62   4.783  -4.639  -3.247
   98    H    ASP  63           H        ASP  63   3.026  -9.305  -8.870
   99    HA   ASP  63           HA       ASP  63   0.289  -9.596  -9.781
  100   1HB   ASP  63          1HB       ASP  63   0.729 -11.985  -9.226
  101   2HB   ASP  63          2HB       ASP  63   2.049 -11.272 -10.150
  102    H    GLN  64           H        GLN  64  -1.484  -9.195  -8.531
  103    HA   GLN  64           HA       GLN  64  -1.271  -9.619  -5.566
  104   1HB   GLN  64          1HB       GLN  64  -2.609  -7.550  -7.303
  105   2HB   GLN  64          2HB       GLN  64  -3.185  -7.840  -5.661
  106   1HG   GLN  64          1HG       GLN  64  -0.248  -7.442  -6.117
  107   2HG   GLN  64          2HG       GLN  64  -1.310  -6.034  -6.103
  108   1HE2  GLN  64          2HE2      GLN  64  -0.604  -5.213  -4.039
  109   2HE2  GLN  64          1HE2      GLN  64  -0.896  -6.038  -2.584
  110    H    LEU  65           H        LEU  65  -3.754  -9.731  -4.730
  111    HA   LEU  65           HA       LEU  65  -4.825 -12.234  -5.597
  112   1HB   LEU  65          1HB       LEU  65  -5.130 -10.567  -3.475
  113   2HB   LEU  65          2HB       LEU  65  -6.629 -10.228  -4.342
  114    HG   LEU  65           HG       LEU  65  -6.970 -12.750  -4.485
  115   1HD1  LEU  65          1HD1      LEU  65  -4.400 -12.940  -3.716
  116   2HD1  LEU  65          2HD1      LEU  65  -5.165 -13.021  -2.130
  117   3HD1  LEU  65          3HD1      LEU  65  -5.580 -14.204  -3.370
  118   1HD2  LEU  65          1HD2      LEU  65  -7.883 -11.015  -2.701
  119   2HD2  LEU  65          2HD2      LEU  65  -8.141 -12.744  -2.473
  120   3HD2  LEU  65          3HD2      LEU  65  -6.845 -11.924  -1.603
  121    H    GLN  66           H        GLN  66  -6.525 -12.725  -7.009
  122    HA   GLN  66           HA       GLN  66  -7.950 -12.468  -8.862
  123   1HB   GLN  66          1HB       GLN  66  -8.370 -10.073  -7.114
  124   2HB   GLN  66          2HB       GLN  66  -9.139 -10.082  -8.702
  125   1HG   GLN  66          1HG       GLN  66 -10.117 -12.318  -8.168
  126   2HG   GLN  66          2HG       GLN  66  -9.438 -12.191  -6.545
  127   1HE2  GLN  66          2HE2      GLN  66 -11.596 -12.120  -5.565
  128   2HE2  GLN  66          1HE2      GLN  66 -12.573 -10.738  -5.697
  129    H    SER  67           H        SER  67  -7.170  -8.999  -8.775
  130    HA   SER  67           HA       SER  67  -6.040  -9.242 -11.514
  131   1HB   SER  67          1HB       SER  67  -6.654  -6.764  -9.887
  132   2HB   SER  67          2HB       SER  67  -6.537  -6.897 -11.639
  133    HG   SER  67           HG       SER  67  -8.665  -7.019 -11.286
  134    H    TYR  68           H        TYR  68  -4.468  -6.849 -11.379
  135    HA   TYR  68           HA       TYR  68  -2.278  -7.624  -9.480
  136   1HB   TYR  68          1HB       TYR  68  -0.711  -7.113 -11.342
  137   2HB   TYR  68          2HB       TYR  68  -1.828  -8.406 -11.776
  138    HD1  TYR  68           HD1      TYR  68  -3.721  -7.973 -13.319
  139    HD2  TYR  68           HD2      TYR  68  -0.806  -4.949 -12.419
  140    HE1  TYR  68           HE1      TYR  68  -4.489  -6.653 -15.271
  141    HE2  TYR  68           HE2      TYR  68  -1.576  -3.628 -14.372
  142    HH   TYR  68           HH       TYR  68  -4.377  -3.964 -15.829
  143    H    ILE  69           H        ILE  69  -0.520  -5.607  -9.906
  144    HA   ILE  69           HA       ILE  69  -2.004  -3.032  -9.784
  145    HB   ILE  69           HB       ILE  69  -2.018  -4.058  -7.534
  146   1HG1  ILE  69          1HG1      ILE  69   0.000  -1.913  -7.176
  147   2HG1  ILE  69          2HG1      ILE  69  -1.409  -1.481  -8.147
  148   1HG2  ILE  69          1HG2      ILE  69   0.061  -5.393  -7.816
  149   2HG2  ILE  69          2HG2      ILE  69   1.004  -3.905  -7.731
  150   3HG2  ILE  69          3HG2      ILE  69   0.074  -4.441  -6.330
  151   1HD1  ILE  69          1HD1      ILE  69  -2.008  -2.999  -5.677
  152   2HD1  ILE  69          2HD1      ILE  69  -1.362  -1.376  -5.423
  153   3HD1  ILE  69          3HD1      ILE  69  -2.832  -1.602  -6.371
  154    H    CYS  70           H        CYS  70  -0.780  -1.364 -10.611
  155    HA   CYS  70           HA       CYS  70   2.034  -1.969 -11.403
  156   1HB   CYS  70          1HB       CYS  70  -0.134  -0.074 -12.314
  157   2HB   CYS  70          2HB       CYS  70   1.539   0.152 -12.823
  158    H    PHE  71           H        PHE  71   3.490  -1.228  -9.892
  159    HA   PHE  71           HA       PHE  71   2.866   1.135  -8.222
  160   1HB   PHE  71          1HB       PHE  71   4.985  -1.006  -8.351
  161   2HB   PHE  71          2HB       PHE  71   5.223   0.420  -7.341
  162    HD1  PHE  71           HD1      PHE  71   3.533   0.969  -5.550
  163    HD2  PHE  71           HD2      PHE  71   3.492  -2.749  -7.702
  164    HE1  PHE  71           HE1      PHE  71   2.086  -0.028  -3.801
  165    HE2  PHE  71           HE2      PHE  71   2.045  -3.745  -5.952
  166    HZ   PHE  71           HZ       PHE  71   1.342  -2.385  -4.002
  167    H    CYS  72           H        CYS  72   3.307   3.112  -9.127
  168    HA   CYS  72           HA       CYS  72   5.809   3.387 -10.765
  169   1HB   CYS  72          1HB       CYS  72   3.072   4.654 -11.098
  170   2HB   CYS  72          2HB       CYS  72   4.483   5.064 -12.072
  171    H    LEU  73           H        LEU  73   5.904   6.079 -11.040
  172    HA   LEU  73           HA       LEU  73   6.611   7.005  -8.343
  173   1HB   LEU  73          1HB       LEU  73   6.725   8.256 -11.109
  174   2HB   LEU  73          2HB       LEU  73   7.467   8.948  -9.667
  175    HG   LEU  73           HG       LEU  73   8.133   6.108 -10.220
  176   1HD1  LEU  73          1HD1      LEU  73   8.670   8.321 -12.137
  177   2HD1  LEU  73          2HD1      LEU  73  10.020   7.247 -11.771
  178   3HD1  LEU  73          3HD1      LEU  73   8.523   6.588 -12.430
  179   1HD2  LEU  73          1HD2      LEU  73   9.443   8.592  -9.159
  180   2HD2  LEU  73          2HD2      LEU  73   9.325   6.993  -8.425
  181   3HD2  LEU  73          3HD2      LEU  73  10.460   7.276  -9.746
  182    HA   PRO  74           HA       PRO  74   2.992   9.378  -7.532
  183   1HB   PRO  74          1HB       PRO  74   3.985  11.726  -6.520
  184   2HB   PRO  74          2HB       PRO  74   3.970  10.202  -5.610
  185   1HG   PRO  74          1HG       PRO  74   6.203  11.475  -7.125
  186   2HG   PRO  74          2HG       PRO  74   6.226  10.676  -5.544
  187   1HD   PRO  74          1HD       PRO  74   7.081   9.445  -7.783
  188   2HD   PRO  74          2HD       PRO  74   6.285   8.561  -6.461
  189    H    ALA  75           H        ALA  75   5.393  10.610  -9.723
  190    HA   ALA  75           HA       ALA  75   3.710  12.853 -10.655
  191   1HB   ALA  75          1HB       ALA  75   6.360  12.511 -10.431
  192   2HB   ALA  75          2HB       ALA  75   6.160  11.903 -12.074
  193   3HB   ALA  75          3HB       ALA  75   5.663  13.548 -11.676
  194    H    PHE  76           H        PHE  76   3.240   9.688 -11.040
  195    HA   PHE  76           HA       PHE  76   2.619   9.906 -13.970
  196   1HB   PHE  76          1HB       PHE  76   3.726   7.700 -12.241
  197   2HB   PHE  76          2HB       PHE  76   2.896   7.314 -13.748
  198    HD1  PHE  76           HD1      PHE  76   5.649   9.410 -12.336
  199    HD2  PHE  76           HD2      PHE  76   4.017   7.488 -15.813
  200    HE1  PHE  76           HE1      PHE  76   7.700   9.970 -13.609
  201    HE2  PHE  76           HE2      PHE  76   6.069   8.049 -17.087
  202    HZ   PHE  76           HZ       PHE  76   7.912   9.291 -15.985
  203    H    GLU  77           H        GLU  77   0.632   8.865 -14.630
  204    HA   GLU  77           HA       GLU  77  -1.200   7.928 -12.474
  205   1HB   GLU  77          1HB       GLU  77  -1.188  10.526 -13.258
  206   2HB   GLU  77          2HB       GLU  77  -2.310   9.857 -14.444
  207   1HG   GLU  77          1HG       GLU  77  -3.773   9.037 -12.744
  208   2HG   GLU  77          2HG       GLU  77  -2.574   9.316 -11.482
  209    H    GLY  78           H        GLY  78  -3.328   7.148 -13.566
  210   1HA   GLY  78          1HA       GLY  78  -4.381   6.327 -15.649
  211   2HA   GLY  78          2HA       GLY  78  -2.760   6.014 -16.274
  212    H    ARG  79           H        ARG  79  -4.929   4.081 -16.031
  213    HA   ARG  79           HA       ARG  79  -4.678   2.360 -13.767
  214   1HB   ARG  79          1HB       ARG  79  -6.220   2.503 -15.998
  215   2HB   ARG  79          2HB       ARG  79  -5.154   1.172 -16.451
  216   1HG   ARG  79          1HG       ARG  79  -6.875   0.050 -15.334
  217   2HG   ARG  79          2HG       ARG  79  -5.691   0.276 -14.046
  218   1HD   ARG  79          1HD       ARG  79  -7.001   1.804 -12.933
  219   2HD   ARG  79          2HD       ARG  79  -7.649   2.492 -14.435
  220    HE   ARG  79           HE       ARG  79  -8.827   0.306 -12.948
  221   1HH1  ARG  79          1HH1      ARG  79  -8.498   1.786 -16.086
  222   2HH1  ARG  79          2HH1      ARG  79  -9.757   0.829 -16.787
  223   1HH2  ARG  79          2HH2      ARG  79 -10.362  -1.018 -13.927
  224   2HH2  ARG  79          1HH2      ARG  79 -10.803  -0.741 -15.579
  225    H    ASN  80           H        ASN  80  -2.933   2.402 -16.877
  226    HA   ASN  80           HA       ASN  80  -1.050   0.329 -15.810
  227   1HB   ASN  80          1HB       ASN  80  -1.979   1.216 -18.539
  228   2HB   ASN  80          2HB       ASN  80  -0.478   0.308 -18.362
  229   1HD2  ASN  80          2HD2      ASN  80  -1.034  -1.571 -16.436
  230   2HD2  ASN  80          1HD2      ASN  80  -2.341  -2.550 -16.901
  231    H    CYS  81           H        CYS  81  -1.006   3.266 -15.185
  232    HA   CYS  81           HA       CYS  81   0.559   5.027 -15.048
  233   1HB   CYS  81          1HB       CYS  81   2.242   2.569 -15.578
  234   2HB   CYS  81          2HB       CYS  81   2.962   4.139 -15.224
  235    H    GLU  82           H        GLU  82  -0.724   5.214 -17.415
  236    HA   GLU  82           HA       GLU  82   1.442   5.633 -19.450
  237   1HB   GLU  82          1HB       GLU  82  -0.378   5.239 -21.106
  238   2HB   GLU  82          2HB       GLU  82  -0.160   3.861 -20.029
  239   1HG   GLU  82          1HG       GLU  82  -2.080   4.472 -18.721
  240   2HG   GLU  82          2HG       GLU  82  -2.207   6.036 -19.526
  241    H    THR  83           H        THR  83   0.326   7.493 -17.303
  242    HA   THR  83           HA       THR  83  -0.409   9.736 -19.146
  243    HB   THR  83           HB       THR  83  -1.633   9.136 -16.433
  244    HG1  THR  83           HG1      THR  83  -3.286   8.245 -17.513
  245   1HG2  THR  83          1HG2      THR  83  -1.496  11.535 -17.599
  246   2HG2  THR  83          2HG2      THR  83  -2.877  10.900 -18.494
  247   3HG2  THR  83          3HG2      THR  83  -2.942  11.009 -16.735
  248    H    HIS  84           H        HIS  84   1.827  10.447 -18.913
  249    HA   HIS  84           HA       HIS  84   3.182  10.859 -16.433
  250   1HB   HIS  84          1HB       HIS  84   3.808  11.024 -19.047
  251   2HB   HIS  84          2HB       HIS  84   3.589  12.742 -18.712
  252    HD1  HIS  84           HD1      HIS  84   6.354  10.974 -19.147
  253    HD2  HIS  84           HD2      HIS  84   4.920  12.705 -15.636
  254    HE1  HIS  84           HE1      HIS  84   8.357  11.274 -17.626
  255    H    LYS  85           H        LYS  85   2.564  12.210 -14.803
  256    HA   LYS  85           HA       LYS  85   0.641  14.387 -15.264
  257   1HB   LYS  85          1HB       LYS  85   2.160  13.395 -12.828
  258   2HB   LYS  85          2HB       LYS  85   0.851  14.575 -12.783
  259   1HG   LYS  85          1HG       LYS  85   0.412  11.921 -14.121
  260   2HG   LYS  85          2HG       LYS  85   0.307  12.043 -12.364
  261   1HD   LYS  85          1HD       LYS  85  -1.193  13.935 -14.181
  262   2HD   LYS  85          2HD       LYS  85  -1.878  12.387 -13.680
  263   1HE   LYS  85          1HE       LYS  85  -1.663  13.020 -11.316
  264   2HE   LYS  85          2HE       LYS  85  -0.905  14.556 -11.782
  265   1HZ   LYS  85          1HZ       LYS  85  -3.553  13.676 -12.793
  266   2HZ   LYS  85          2HZ       LYS  85  -3.371  14.669 -11.426
  267   3HZ   LYS  85          3HZ       LYS  85  -2.844  15.213 -12.943
  268    H    ASP  86           H        ASP  86   2.112  15.675 -16.696
  269    HA   ASP  86           HA       ASP  86   4.400  16.986 -15.304
  270   1HB   ASP  86          1HB       ASP  86   4.134  15.914 -17.781
  271   2HB   ASP  86          2HB       ASP  86   3.689  17.585 -18.128
  272    H    ASP  87           H        ASP  87   3.225  18.458 -13.944
  273    HA   ASP  87           HA       ASP  87   1.666  20.569 -15.402
  274   1HB   ASP  87          1HB       ASP  87   1.404  19.261 -12.694
  275   2HB   ASP  87          2HB       ASP  87   0.652  20.823 -13.023
  276    H    GLY  88           H        GLY  88   3.366  20.199 -12.266
  277   1HA   GLY  88          1HA       GLY  88   4.998  21.551 -11.251
  278   2HA   GLY  88          2HA       GLY  88   5.331  22.232 -12.844
  279    H    SER  89           H        SER  89   3.778  23.901 -13.633
  280    HA   SER  89           HA       SER  89   3.123  25.791 -11.473
  281   1HB   SER  89          1HB       SER  89   2.595  26.050 -14.439
  282   2HB   SER  89          2HB       SER  89   2.905  27.337 -13.277
  283    HG   SER  89           HG       SER  89   4.669  25.494 -14.452
  284    H    ALA  90           H        ALA  90   1.429  23.628 -13.678
  285    HA   ALA  90           HA       ALA  90  -0.858  23.078 -13.893
  286   1HB   ALA  90          1HB       ALA  90  -0.125  22.807 -11.351
  287   2HB   ALA  90          2HB       ALA  90  -1.257  24.139 -11.116
  288   3HB   ALA  90          3HB       ALA  90  -1.814  22.622 -11.822
  289    H1   FUC  91           H1       FUC  91   9.092  -1.473  -8.261
  290    H2   FUC  91           H2       FUC  91  10.975   0.134  -8.237
  291    H3   FUC  91           H3       FUC  91   9.901   0.946 -10.983
  292    H4   FUC  91           H4       FUC  91   9.525   3.128  -9.891
  293    H5   FUC  91           H5       FUC  91   7.723   1.434  -9.964
  294   1H6   FUC  91          1H6       FUC  91   7.825   2.879  -7.269
  295   2H6   FUC  91          2H6       FUC  91   6.367   2.137  -7.995
  296   3H6   FUC  91          3H6       FUC  91   7.155   3.532  -8.794
  297    HO2  FUC  91           HO2      FUC  91  10.761  -1.354 -10.679
  298    HO3  FUC  91           HO3      FUC  91  11.670   2.476 -10.802
  299    HO4  FUC  91           HO4      FUC  91  10.089   3.448  -7.818