*HEADER    HORMONE                                 13-FEB-20   6Y1Q              
*TITLE     CORTISTATIN ANALOG WITH IMPROVED IMMUNOREGULATORY ACTIVITY            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ANALOG 5;                                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 32630                                                
*KEYWDS    PEPTIDOMIMETIC, ANALOGUE, MEDICAL CHEMISTRY, HORMONE                  
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    A.ROL                                                                 
*REVDAT   2   15-NOV-23 6Y1Q    1
*REVDAT   1   27-JAN-21 6Y1Q    0                                                
# Restraints file 1: noes.tbl
!From xeasy noes, file a6 
assign ( resid 8 and name HA ) ( resid 9 and name HN ) 4.8674 2.59030769230769 2.59030769230769 
 assign ( resid 8 and name HB2 ) ( resid 9 and name HN ) 4.9110 2.62384615384615 2.62384615384615 
 assign ( resid 9 and name HB2 ) ( resid 10 and name HN ) 6.1866 3.60507692307692 3.60507692307692 
 assign ( resid 9 and name HB1 ) ( resid 10 and name HN ) 5.4667 3.05130769230769 3.05130769230769 
 assign ( resid 9 and name HG2 ) ( resid 10 and name HN ) 6.4354 3.79646153846154 3.79646153846154 
 assign ( resid 9 and name HG1 ) ( resid 10 and name HN ) 6.5252 3.86553846153846 3.86553846153846 
 assign ( resid 9 and name HA ) ( resid 10 and name HN ) 4.7406 2.49276923076923 2.49276923076923 
 assign ( resid 10 and name HA ) ( resid 11 and name HN ) 5.5488 3.11446153846154 3.11446153846154 
 assign ( resid 10 and name HB ) ( resid 11 and name HN ) 5.7525 3.27115384615385 3.27115384615385 
 assign ( resid 10 and name HG2+ ) ( resid 11 and name HN ) 6.2077 3.62130769230769 3.62130769230769 
 assign ( resid 11 and name HA ) ( resid 12 and name HN ) 5.8790 3.36846153846154 3.36846153846154 
 assign ( resid 11 and name HB2 ) ( resid 12 and name HN ) 6.3581 3.737 3.737 
 assign ( resid 12 and name HA ) ( resid 13 and name HN ) 3.3279 1.40607692307692 1.40607692307692 
 assign ( resid 12 and name HB ) ( resid 13 and name HN ) 4.3507 2.19284615384615 2.19284615384615 
 assign ( resid 13 and name HA ) ( resid 14 and name HN ) 4.5713 2.36253846153846 2.36253846153846 
 assign ( resid 13 and name HB+ ) ( resid 14 and name HN ) 5.9720 3.44 3.44 
 assign ( resid 14 and name HA ) ( resid 15 and name HN ) 4.1757 2.05823076923077 2.05823076923077 
 assign ( resid 7 and name HA ) ( resid 8 and name HN ) 5.4872 3.06707692307692 3.06707692307692 
 assign ( resid 7 and name HB2 ) ( resid 8 and name HN ) 4.9558 2.65830769230769 2.65830769230769 
 assign ( resid 6 and name HA ) ( resid 7 and name HN ) 4.4121 2.24007692307692 2.24007692307692 
 assign ( resid 6 and name HB2 ) ( resid 7 and name HN ) 4.3396 2.18430769230769 2.18430769230769 
 assign ( resid 5 and name HA ) ( resid 6 and name HN ) 4.8201 2.55392307692308 2.55392307692308 
 assign ( resid 5 and name HB2 ) ( resid 6 and name HN ) 5.8006 3.30815384615385 3.30815384615385 
 assign ( resid 2 and name HA ) ( resid 3 and name HN ) 6.4116 3.77815384615385 3.77815384615385 
 assign ( resid 3 and name HA ) ( resid 4 and name HN ) 4.4146 2.242 2.242 
 assign ( resid 4 and name HA ) ( resid 5 and name HN ) 3.9781 1.90623076923077 1.90623076923077 
 assign ( resid 2 and name HB2 ) ( resid 3 and name HN ) 6.1079 3.54453846153846 3.54453846153846 
 assign ( resid 2 and name HB1 ) ( resid 3 and name HN ) 6.3175 3.70576923076923 3.70576923076923 
 assign ( resid 4 and name HB2 ) ( resid 5 and name HN ) 4.3233 2.17176923076923 2.17176923076923 
 assign ( resid 4 and name HB1 ) ( resid 5 and name HN ) 5.7225 3.24807692307692 3.24807692307692 
 assign ( resid 4 and name HG2 ) ( resid 5 and name HN ) 5.4593 3.04561538461538 3.04561538461538 
 assign ( resid 4 and name HG1 ) ( resid 5 and name HN ) 5.3088 2.92984615384615 2.92984615384615 
 assign ( resid 4 and name HD2 ) ( resid 5 and name HN ) 5.4432 3.03323076923077 3.03323076923077 
 assign ( resid 9 and name HG2 ) ( resid 8 and name HE1 ) 6.1299 3.56146153846154 3.56146153846154 
 assign ( resid 9 and name HG2 ) ( resid 8 and name HZ2 ) 4.5204 2.32338461538462 2.32338461538462 
 assign ( resid 9 and name HG2 ) ( resid 8 and name HH2 ) 6.2425 3.64807692307692 3.64807692307692 
 assign ( resid 9 and name HG2 ) ( resid 8 and name HD1 ) 6.3920 3.76307692307692 3.76307692307692 
 assign ( resid 9 and name HG1 ) ( resid 8 and name HE1 ) 6.3819 3.75530769230769 3.75530769230769 
 assign ( resid 9 and name HG1 ) ( resid 8 and name HZ2 ) 4.6318 2.40907692307692 2.40907692307692 
 assign ( resid 9 and name HG1 ) ( resid 8 and name HD1 ) 6.7500 4.03846153846154 4.03846153846154 
 assign ( resid 9 and name HB1 ) ( resid 8 and name HE1 ) 6.3075 3.69807692307692 3.69807692307692 
 assign ( resid 9 and name HB1 ) ( resid 8 and name HZ2 ) 3.9570 1.89 1.89 
 assign ( resid 9 and name HB1 ) ( resid 8 and name HD1 ) 6.1090 3.54538461538462 3.54538461538462 
 assign ( resid 9 and name HB2 ) ( resid 8 and name HZ2 ) 5.1866 2.83584615384615 2.83584615384615 
 assign ( resid 9 and name HB2 ) ( resid 8 and name HD1 ) 6.1975 3.61346153846154 3.61346153846154 
 assign ( resid 9 and name HA ) ( resid 8 and name HE1 ) 6.2569 3.65915384615385 3.65915384615385 
 assign ( resid 9 and name HA ) ( resid 8 and name HD1 ) 6.0291 3.48392307692308 3.48392307692308 
 assign ( resid 9 and name HA ) ( resid 8 and name HZ1 ) 6.1636 3.58738461538461 3.58738461538461 
 assign ( resid 9 and name HE2 ) ( resid 8 and name HE1 ) 6.2970 3.69 3.69 
 assign ( resid 9 and name HE1 ) ( resid 8 and name HE1 ) 6.5493 3.88407692307692 3.88407692307692 
 assign ( resid 9 and name HB1 ) ( resid 8 and name HE1 ) 6.2250 3.63461538461538 3.63461538461538 
 assign ( resid 9 and name HD2 ) ( resid 8 and name HE1 ) 6.2356 3.64276923076923 3.64276923076923 
 assign ( resid 9 and name HB2 ) ( resid 8 and name HE1 ) 6.3920 3.76307692307692 3.76307692307692 
 assign ( resid 9 and name HG2 ) ( resid 8 and name HE1 ) 5.9430 3.41769230769231 3.41769230769231 
 assign ( resid 9 and name HG1 ) ( resid 8 and name HE1 ) 6.4229 3.78684615384615 3.78684615384615 
 assign ( resid 9 and name HE1 ) ( resid 8 and name HZ2 ) 3.2500 1.34615384615385 1.34615384615385 
 assign ( resid 9 and name HE1 ) ( resid 8 and name HH2 ) 6.3428 3.72523076923077 3.72523076923077 
 assign ( resid 9 and name HE2 ) ( resid 8 and name HZ2 ) 3.2962 1.38169230769231 1.38169230769231 
 assign ( resid 9 and name HE2 ) ( resid 8 and name HH2 ) 6.4527 3.80976923076923 3.80976923076923 
 assign ( resid 9 and name HD2 ) ( resid 10 and name HN ) 5.6077 3.15976923076923 3.15976923076923 
 assign ( resid 9 and name HD2 ) ( resid 8 and name HE1 ) 5.0330 2.71769230769231 2.71769230769231 
 assign ( resid 9 and name HD2 ) ( resid 8 and name HD1 ) 6.1509 3.57761538461538 3.57761538461538 
 assign ( resid 8 and name HN ) ( resid 9 and name HN ) 5.2333 2.87176923076923 2.87176923076923 
 assign ( resid 11 and name HN ) ( resid 10 and name HN ) 5.7005 3.23115384615385 3.23115384615385 
 assign ( resid 5 and name HN ) ( resid 6 and name HN ) 5.7014 3.23184615384615 3.23184615384615 
 assign ( resid 9 and name HN ) ( resid 10 and name HN ) 4.8065 2.54346153846154 2.54346153846154 
 assign ( resid 13 and name HB+ ) ( resid 5 and name HN ) 6.2294 3.638 3.638 
 assign ( resid 13 and name HB+ ) ( resid 5 and name HD22 ) 6.7167 4.01284615384615 4.01284615384615 
 assign ( resid 13 and name HA ) ( resid 5 and name HD21 ) 6.2821 3.67853846153846 3.67853846153846 
 assign ( resid 13 and name HA ) ( resid 11 and name HZ ) 6.3607 3.739 3.739 
 assign ( resid 13 and name HA ) ( resid 11 and name HE+ ) 6.5224 3.86338461538462 3.86338461538462 
 assign ( resid 13 and name HA ) ( resid 5 and name HD22 ) 6.6219 3.93992307692308 3.93992307692308 
 assign ( resid 13 and name HA ) ( resid 11 and name HD+ ) 6.3767 3.75130769230769 3.75130769230769 
 assign ( resid 6 and name HA ) ( resid 11 and name HD+ ) 6.5385 3.87576923076923 3.87576923076923 
 assign ( resid 7 and name HA ) ( resid 8 and name HD1 ) 6.4721 3.82469230769231 3.82469230769231 
 assign ( resid 5 and name HA ) ( resid 11 and name HE+ ) 6.4593 3.81484615384615 3.81484615384615 
 assign ( resid 6 and name HA ) ( resid 11 and name HZ ) 6.2459 3.65069230769231 3.65069230769231 
 assign ( resid 10 and name HA ) ( resid 11 and name HD+ ) 6.2889 3.68376923076923 3.68376923076923 
 assign ( resid 10 and name HA ) ( resid 11 and name HE+ ) 6.4492 3.80707692307692 3.80707692307692 
 assign ( resid 8 and name HA ) ( resid 7 and name HD+ ) 6.7130 4.01 4.01 
 assign ( resid 13 and name HA ) ( resid 7 and name HD+ ) 6.7281 4.02161538461538 4.02161538461538 
 assign ( resid 9 and name HA ) ( resid 7 and name HE+ ) 6.2567 3.659 3.659 
 assign ( resid 6 and name HF++ ) ( resid 7 and name HN ) 6.4705 3.82346153846154 3.82346153846154 
 assign ( resid 6 and name HF++ ) ( resid 5 and name HN ) 6.2641 3.66469230769231 3.66469230769231 
 assign ( resid 6 and name HF++ ) ( resid 11 and name HN ) 6.8719 4.13223076923077 4.13223076923077 
 assign ( resid 4 and name HB2 ) ( resid 6 and name HE+ ) 6.0607 3.50823076923077 3.50823076923077 
 assign ( resid 4 and name HB1 ) ( resid 6 and name HE+ ) 6.1874 3.60569230769231 3.60569230769231 
 assign ( resid 4 and name HG2 ) ( resid 6 and name HE+ ) 6.7187 4.01438461538461 4.01438461538461 
 assign ( resid 4 and name HG1 ) ( resid 6 and name HE+ ) 6.3589 3.73761538461538 3.73761538461538 
 assign ( resid 4 and name HG1 ) ( resid 11 and name HD+ ) 6.2964 3.68953846153846 3.68953846153846 
 assign ( resid 4 and name HB1 ) ( resid 11 and name HD+ ) 6.7928 4.07138461538462 4.07138461538462 
 assign ( resid 4 and name HB2 ) ( resid 11 and name HD+ ) 6.6234 3.94107692307692 3.94107692307692 
 assign ( resid 4 and name HB2 ) ( resid 11 and name HE+ ) 6.9255 4.17346153846154 4.17346153846154 
 assign ( resid 4 and name HB1 ) ( resid 11 and name HE+ ) 6.6481 3.96007692307692 3.96007692307692 
 assign ( resid 4 and name HB2 ) ( resid 11 and name HZ ) 6.4116 3.77815384615385 3.77815384615385 
 assign ( resid 4 and name HB1 ) ( resid 11 and name HZ ) 6.3541 3.73392307692308 3.73392307692308 
 assign ( resid 4 and name HG2 ) ( resid 11 and name HE+ ) 6.5451 3.88084615384615 3.88084615384615 
 assign ( resid 4 and name HG2 ) ( resid 11 and name HZ ) 6.2982 3.69092307692308 3.69092307692308 
 assign ( resid 4 and name HG1 ) ( resid 11 and name HE+ ) 6.3086 3.69892307692308 3.69892307692308 
 assign ( resid 4 and name HG1 ) ( resid 11 and name HZ ) 6.1026 3.54046153846154 3.54046153846154 
 assign ( resid 4 and name HB2 ) ( resid 6 and name HN ) 6.2929 3.68684615384615 3.68684615384615 
 assign ( resid 3 and name HB2 ) ( resid 4 and name HN ) 5.7024 3.23261538461538 3.23261538461538 
 assign ( resid 3 and name HB2 ) ( resid 14 and name HN ) 4.6935 2.45653846153846 2.45653846153846 
 assign ( resid 3 and name HB1 ) ( resid 4 and name HN ) 5.1583 2.81407692307692 2.81407692307692 
 assign ( resid 3 and name HB1 ) ( resid 14 and name HN ) 4.2720 2.13230769230769 2.13230769230769 
 assign ( resid 6 and name HF++ ) ( resid 11 and name HE+ ) 6.6111 3.93161538461538 3.93161538461538 
 assign ( resid 6 and name HF++ ) ( resid 7 and name HD+ ) 6.5585 3.89115384615385 3.89115384615385 
 assign ( resid 6 and name HF++ ) ( resid 11 and name HZ ) 6.5077 3.85207692307692 3.85207692307692 
 assign ( resid 6 and name HF++ ) ( resid 7 and name HZ ) 6.9141 4.16469230769231 4.16469230769231 
 assign ( resid 6 and name HF++ ) ( resid 7 and name HE+ ) 6.7433 4.03330769230769 4.03330769230769 
 assign ( resid 6 and name HF++ ) ( resid 11 and name HD+ ) 6.1154 3.55030769230769 3.55030769230769 
 assign ( resid 6 and name HH+ ) ( resid 11 and name HD+ ) 6.1265 3.55884615384615 3.55884615384615 
 assign ( resid 6 and name HH+ ) ( resid 11 and name HE+ ) 6.7339 4.02607692307692 4.02607692307692 
 assign ( resid 6 and name HH+ ) ( resid 11 and name HE+ ) 6.6308 3.94676923076923 3.94676923076923 
 assign ( resid 6 and name HH+ ) ( resid 7 and name HD+ ) 6.7795 4.06115384615385 4.06115384615385 
 assign ( resid 6 and name HH+ ) ( resid 7 and name HZ ) 6.6092 3.93015384615385 3.93015384615385 
 assign ( resid 6 and name HH+ ) ( resid 7 and name HE+ ) 6.7743 4.05715384615385 4.05715384615385 
 assign ( resid 5 and name HB2 ) ( resid 12 and name HN ) 6.4776 3.82892307692308 3.82892307692308 
 assign ( resid 8 and name HA ) ( resid 10 and name HN ) 5.0190 2.70692307692308 2.70692307692308 
 assign ( resid 10 and name HB ) ( resid 7 and name HD+ ) 6.1289 3.56069230769231 3.56069230769231 
 assign ( resid 8 and name HA ) ( resid 7 and name HE+ ) 6.7584 4.04492307692308 4.04492307692308 
 assign ( resid 6 and name HB2 ) ( resid 5 and name HD22 ) 6.2192 3.63015384615385 3.63015384615385 
 assign ( resid 4 and name HG1 ) ( resid 7 and name HZ ) 5.8999 3.38453846153846 3.38453846153846 
 assign ( resid 4 and name HG1 ) ( resid 7 and name HE+ ) 6.1805 3.60038461538462 3.60038461538462 
 assign ( resid 12 and name HG2+ ) ( resid 5 and name HD21 ) 5.9054 3.38876923076923 3.38876923076923 
 assign ( resid 12 and name HG2+ ) ( resid 5 and name HD22 ) 6.5781 3.90623076923077 3.90623076923077 
 assign ( resid 12 and name HG2+ ) ( resid 11 and name HD+ ) 6.7748 4.05753846153846 4.05753846153846 
 assign ( resid 10 and name HG2+ ) ( resid 11 and name HD+ ) 6.7500 4.03846153846154 4.03846153846154 
 assign ( resid 12 and name HG2+ ) ( resid 14 and name HN ) 6.8775 4.13653846153846 4.13653846153846 
 assign ( resid 12 and name HG2+ ) ( resid 5 and name HN ) 6.3116 3.70123076923077 3.70123076923077 
 assign ( resid 4 and name HB2 ) ( resid 7 and name HD+ ) 6.4175 3.78269230769231 3.78269230769231 
 assign ( resid 4 and name HB1 ) ( resid 7 and name HD+ ) 6.5200 3.86153846153846 3.86153846153846 
 assign ( resid 4 and name HB2 ) ( resid 7 and name HE+ ) 6.3666 3.74353846153846 3.74353846153846 
 assign ( resid 4 and name HB1 ) ( resid 7 and name HE+ ) 6.5663 3.89715384615385 3.89715384615385 
 assign ( resid 4 and name HB1 ) ( resid 7 and name HZ ) 6.3161 3.70469230769231 3.70469230769231 
 assign ( resid 5 and name HB2 ) ( resid 11 and name HD+ ) 6.1123 3.54792307692308 3.54792307692308 
 assign ( resid 5 and name HB2 ) ( resid 11 and name HE+ ) 6.5467 3.88207692307692 3.88207692307692 
 assign ( resid 14 and name HN ) ( resid 5 and name HD21 ) 5.7172 3.244 3.244 
 assign ( resid 11 and name HN ) ( resid 5 and name HD21 ) 5.6716 3.20892307692308 3.20892307692308 
 assign ( resid 9 and name HN ) ( resid 8 and name HE1 ) 5.7304 3.25415384615385 3.25415384615385 
 assign ( resid 14 and name HN ) ( resid 11 and name HE+ ) 6.3345 3.71884615384615 3.71884615384615 
 assign ( resid 14 and name HN ) ( resid 5 and name HD22 ) 6.0109 3.46992307692308 3.46992307692308 
 assign ( resid 5 and name HN ) ( resid 11 and name HD+ ) 6.1841 3.60315384615385 3.60315384615385 
 assign ( resid 5 and name HN ) ( resid 11 and name HD+ ) 6.4005 3.76961538461538 3.76961538461538 
 assign ( resid 9 and name HN ) ( resid 8 and name HD1 ) 6.1141 3.54930769230769 3.54930769230769 
 assign ( resid 8 and name HN ) ( resid 7 and name HD+ ) 6.0231 3.47930769230769 3.47930769230769 
 assign ( resid 11 and name HA ) ( resid 6 and name HF++ ) 6.1804 3.60030769230769 3.60030769230769 
 assign ( resid 11 and name HA ) ( resid 6 and name HH+ ) 5.7128 3.24061538461538 3.24061538461538 
 assign ( resid 5 and name HB2 ) ( resid 6 and name HF++ ) 4.9511 2.65469230769231 2.65469230769231 
 assign ( resid 5 and name HB2 ) ( resid 6 and name HH+ ) 5.3207 2.939 2.939 
 assign ( resid 11 and name HB2 ) ( resid 6 and name HF++ ) 5.2958 2.91984615384615 2.91984615384615 
 assign ( resid 11 and name HB2 ) ( resid 6 and name HH+ ) 5.7906 3.30046153846154 3.30046153846154 
 assign ( resid 13 and name HB2 ) ( resid 6 and name HB2 ) 5.9679 3.43684615384615 3.43684615384615 
 assign ( resid 13 and name HB2 ) ( resid 6 and name HF++ ) 6.5754 3.90415384615385 3.90415384615385 
 assign ( resid 13 and name HB2 ) ( resid 4 and name HB2 ) 6.3071 3.69776923076923 3.69776923076923 
 assign ( resid 13 and name HB2 ) ( resid 4 and name HG2 ) 6.1339 3.56453846153846 3.56453846153846 
 assign ( resid 13 and name HB2 ) ( resid 12 and name HG2+ ) 4.8163 2.551 2.551 
 assign ( resid 13 and name HB2 ) ( resid 4 and name HG1 ) 6.5140 3.85692307692308 3.85692307692308 
 assign ( resid 6 and name HF++ ) ( resid 4 and name HB2 ) 5.6240 3.17230769230769 3.17230769230769 
 assign ( resid 6 and name HF++ ) ( resid 4 and name HB1 ) 5.5407 3.10823076923077 3.10823076923077 
 assign ( resid 6 and name HF++ ) ( resid 4 and name HG1 ) 5.3604 2.96953846153846 2.96953846153846 
 assign ( resid 6 and name HF++ ) ( resid 10 and name HG2+ ) 6.2533 3.65638461538462 3.65638461538462 
 assign ( resid 6 and name HH+ ) ( resid 4 and name HB1 ) 5.4860 3.06615384615385 3.06615384615385 
 assign ( resid 6 and name HH+ ) ( resid 4 and name HG1 ) 5.4292 3.02246153846154 3.02246153846154 
 assign ( resid 5 and name HB2 ) ( resid 11 and name HZ ) 6.4783 3.82946153846154 3.82946153846154 
 assign ( resid 5 and name HB2 ) ( resid 7 and name HD+ ) 6.4527 3.80976923076923 3.80976923076923 
 assign ( resid 5 and name HB2 ) ( resid 7 and name HZ ) 6.4571 3.81315384615385 3.81315384615385 
 assign ( resid 5 and name HB2 ) ( resid 7 and name HE+ ) 6.5568 3.88984615384615 3.88984615384615 
 assign ( resid 5 and name HB2 ) ( resid 6 and name HE+ ) 5.7005 3.23115384615385 3.23115384615385 
 assign ( resid 10 and name HG2+ ) ( resid 11 and name HE+ ) 6.7987 4.07592307692308 4.07592307692308 
 assign ( resid 10 and name HG2+ ) ( resid 11 and name HZ ) 6.4464 3.80492307692308 3.80492307692308 
 assign ( resid 10 and name HG2+ ) ( resid 7 and name HZ ) 6.5177 3.85976923076923 3.85976923076923 
 assign ( resid 10 and name HG2+ ) ( resid 7 and name HE+ ) 6.4241 3.78776923076923 3.78776923076923 
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HA   PRO   2           HA       PRO   2   8.941  -0.308   1.592
    2    HB2  PRO   2           HB2      PRO   2   9.243   1.985   0.263
    3    HB3  PRO   2           HB1      PRO   2  10.642   1.006   0.719
    4    HG2  PRO   2           HG2      PRO   2   9.420   1.418  -1.941
    5    HG3  PRO   2           HG1      PRO   2  11.082   0.976  -1.524
    6    HD2  PRO   2           HD2      PRO   2   8.924  -0.755  -2.333
    7    HD3  PRO   2           HD1      PRO   2  10.601  -1.196  -1.952
    8    H    CYS   3           HN       CYS   3   7.193  -1.208  -1.066
    9    HA   CYS   3           HA       CYS   3   5.024   0.705  -0.522
   10    HB2  CYS   3           HB2      CYS   3   5.574  -0.948  -2.993
   11    HB3  CYS   3           HB1      CYS   3   4.158   0.074  -2.768
   12    H    LYS   4           HN       LYS   4   3.365  -0.092   0.614
   13    HA   LYS   4           HA       LYS   4   2.776  -2.968   0.383
   14    HB2  LYS   4           HB2      LYS   4   3.654  -2.609   2.583
   15    HB3  LYS   4           HB1      LYS   4   2.671  -1.169   2.806
   16    HG2  LYS   4           HG2      LYS   4   1.828  -3.059   4.098
   17    HG3  LYS   4           HG1      LYS   4   0.659  -2.501   2.905
   18    HD2  LYS   4           HD2      LYS   4   0.650  -4.893   2.901
   19    HD3  LYS   4           HD1      LYS   4   1.409  -4.350   1.405
   20    HE2  LYS   4           HE2      LYS   4   3.611  -4.775   2.356
   21    HE3  LYS   4           HE1      LYS   4   2.869  -5.273   3.877
   22    HZ1  LYS   4           HZ1      LYS   4   3.491  -7.160   2.475
   23    HZ2  LYS   4           HZ2      LYS   4   2.442  -6.611   1.265
   24    HZ3  LYS   4           HZ3      LYS   4   1.819  -7.109   2.759
   25    H    ASN   5           HN       ASN   5   0.857  -3.353  -0.507
   26    HA   ASN   5           HA       ASN   5  -1.288  -1.375  -0.097
   27    HB2  ASN   5           HB2      ASN   5  -1.129  -3.631  -2.109
   28    HB3  ASN   5           HB1      ASN   5  -2.432  -2.462  -1.986
   29   HD21  ASN   5          HD21      ASN   5  -2.131  -0.396  -2.766
   30   HD22  ASN   5          HD22      ASN   5  -0.803   0.024  -3.789
   31    HA   O6H   6           HA       MSA   6  -2.570  -4.688   2.616
   32    HB1  O6H   6           HB1      MSA   6  -4.194  -3.842   4.283
   33    HB2  O6H   6           HB2      MSA   6  -4.185  -2.282   3.467
   34   HF11  O6H   6          HF11      MSA   6  -3.255  -5.175   5.527
   35   HF12  O6H   6          HF12      MSA   6  -1.747  -5.615   6.220
   36   HF13  O6H   6          HF13      MSA   6  -1.944  -5.625   4.514
   37   HF23  O6H   6          HF23      MSA   6  -3.681  -0.709   3.377
   38   HF22  O6H   6          HF22      MSA   6  -2.174  -0.237   2.701
   39   HF21  O6H   6          HF21      MSA   6  -2.772   0.554   4.102
   40    HE1  O6H   6           HE1      MSA   6  -0.147  -3.946   6.737
   41    HE2  O6H   6           HE2      MSA   6  -0.566   0.023   5.229
   42    HH2  O6H   6           HH2      MSA   6   1.219  -0.454   6.699
   43    HH3  O6H   6           HH3      MSA   6   1.814  -2.065   6.722
   44    HH1  O6H   6           HH1      MSA   6   0.741  -1.528   7.950
   45    HN   O6H   6           HN       MSA   6  -2.418  -1.997   1.741
   46    H    PHE   7           HN       PHE   7  -4.711  -2.645   0.736
   47    HA   PHE   7           HA       PHE   7  -6.746  -4.763   0.829
   48    HB2  PHE   7           HB2      PHE   7  -7.268  -1.881   0.117
   49    HB3  PHE   7           HB1      PHE   7  -8.427  -3.108   0.623
   50    HD1  PHE   7           HD1      PHE   7  -8.000  -4.105   3.028
   51    HD2  PHE   7           HD2      PHE   7  -6.543  -0.344   1.661
   52    HE1  PHE   7           HE1      PHE   7  -7.748  -3.354   5.358
   53    HE2  PHE   7           HE2      PHE   7  -6.292   0.410   3.987
   54    HZ   PHE   7           HZ       PHE   7  -6.887  -1.096   5.836
   55    H    DTR   8           HN       DTR   8  -4.642  -3.037  -1.249
   56    HA   DTR   8           HA       DTR   8  -6.187  -3.911  -3.589
   57    HB2  DTR   8           HB2      DTR   8  -3.201  -4.152  -3.395
   58    HB3  DTR   8           HB1      DTR   8  -4.341  -5.476  -3.156
   59    HD1  DTR   8           HD1      DTR   8  -5.614  -6.416  -5.307
   60    HE1  DTR   8           HE1      DTR   8  -5.162  -6.188  -7.832
   61    HZ2  DTR   8           HZ2      DTR   8  -3.602  -4.566  -9.532
   62    HH2  DTR   8           HH2      DTR   8  -1.998  -2.708  -9.435
   63    HZ3  DTR   8           HZ3      DTR   8  -1.348  -1.713  -7.302
   64    HE3  DTR   8           HE3      DTR   8  -2.271  -2.541  -5.178
   65    H    LYS   9           HN       LYS   9  -6.506  -2.250  -5.080
   66    HA   LYS   9           HA       LYS   9  -4.368  -0.305  -5.420
   67    HB2  LYS   9           HB2      LYS   9  -5.483   0.346  -7.474
   68    HB3  LYS   9           HB1      LYS   9  -5.301  -1.400  -7.423
   69    HG2  LYS   9           HG2      LYS   9  -7.849  -0.082  -6.571
   70    HG3  LYS   9           HG1      LYS   9  -7.512  -0.414  -8.267
   71    HD2  LYS   9           HD2      LYS   9  -7.458  -2.498  -6.085
   72    HD3  LYS   9           HD1      LYS   9  -8.857  -2.178  -7.110
   73    HE2  LYS   9           HE2      LYS   9  -6.136  -3.000  -8.114
   74    HE3  LYS   9           HE1      LYS   9  -7.492  -4.099  -7.870
   75    HZ1  LYS   9           HZ1      LYS   9  -8.766  -2.768  -9.480
   76    HZ2  LYS   9           HZ2      LYS   9  -7.380  -3.461 -10.164
   77    HZ3  LYS   9           HZ3      LYS   9  -7.392  -1.813  -9.770
   78    H    THR  10           HN       THR  10  -6.985  -0.556  -3.517
   79    HA   THR  10           HA       THR  10  -8.022   2.110  -3.724
   80    HB   THR  10           HB       THR  10  -8.342   0.275  -1.351
   81    HG1  THR  10           HG1      THR  10  -9.928   0.228  -3.731
   82   HG21  THR  10          HG21      THR  10 -10.180   2.303  -2.638
   83   HG22  THR  10          HG22      THR  10  -9.264   2.540  -1.149
   84   HG23  THR  10          HG23      THR  10 -10.549   1.334  -1.210
   85    H    PHE  11           HN       PHE  11  -5.485   0.529  -1.897
   86    HA   PHE  11           HA       PHE  11  -4.903   3.085  -0.572
   87    HB2  PHE  11           HB2      PHE  11  -5.880   1.314   0.953
   88    HB3  PHE  11           HB1      PHE  11  -4.413   0.384   0.676
   89    HD1  PHE  11           HD1      PHE  11  -2.209   2.039   0.940
   90    HD2  PHE  11           HD2      PHE  11  -5.936   2.381   2.966
   91    HE1  PHE  11           HE1      PHE  11  -1.096   3.235   2.775
   92    HE2  PHE  11           HE2      PHE  11  -4.826   3.578   4.804
   93    HZ   PHE  11           HZ       PHE  11  -2.404   4.003   4.708
   94    H    THR  12           HN       THR  12  -2.884   3.700  -1.807
   95    HA   THR  12           HA       THR  12  -0.852   1.591  -1.908
   96    HB   THR  12           HB       THR  12  -1.102   4.162  -3.483
   97    HG1  THR  12           HG1      THR  12  -2.430   2.709  -4.417
   98   HG21  THR  12          HG21      THR  12   0.859   3.329  -4.758
   99   HG22  THR  12          HG22      THR  12   1.051   2.042  -3.567
  100   HG23  THR  12          HG23      THR  12   1.244   3.726  -3.086
  101    H    SER  13           HN       SER  13   0.787   1.740  -0.491
  102    HA   SER  13           HA       SER  13   1.485   4.405   0.530
  103    HB2  SER  13           HB2      SER  13   0.296   3.128   2.265
  104    HB3  SER  13           HB1      SER  13   1.468   1.822   2.109
  105    HG   SER  13           HG       SER  13   2.040   4.491   2.925
  106    H    CYS  14           HN       CYS  14   3.395   4.861  -0.448
  107    HA   CYS  14           HA       CYS  14   5.541   2.857  -0.205
  108    HB2  CYS  14           HB2      CYS  14   5.241   5.066  -2.257
  109    HB3  CYS  14           HB1      CYS  14   6.639   4.007  -2.110
  110    H    LYS  15           HN       LYS  15   6.899   3.401   1.384
  111    HA   LYS  15           HA       LYS  15   7.695   6.192   1.639
  112    HB2  LYS  15           HB2      LYS  15   5.891   5.954   3.271
  113    HB3  LYS  15           HB1      LYS  15   6.685   4.548   3.971
  114    HG2  LYS  15           HG2      LYS  15   7.021   6.593   5.294
  115    HG3  LYS  15           HG1      LYS  15   8.537   5.904   4.707
  116    HD2  LYS  15           HD2      LYS  15   8.021   7.568   2.682
  117    HD3  LYS  15           HD1      LYS  15   7.186   8.434   3.973
  118    HE2  LYS  15           HE2      LYS  15   9.534   9.158   3.686
  119    HE3  LYS  15           HE1      LYS  15   9.201   8.511   5.293
  120    HZ1  LYS  15           HZ1      LYS  15  10.373   6.582   4.852
  121    HZ2  LYS  15           HZ2      LYS  15  11.321   7.756   4.077
  122    HZ3  LYS  15           HZ3      LYS  15  10.284   6.766   3.169
  123    H21  OCA 101           HA1      OCT   1   9.234  -1.725   2.084
  124    H22  OCA 101           HA2      OCT   1   9.533  -3.458   1.984
  125    H31  OCA 101           HB1      OCT   1   7.175  -3.666   1.063
  126    H32  OCA 101           HB2      OCT   1   6.940  -1.993   1.579
  127    H41  OCA 101           HC1      OCT   1   7.031  -4.449   3.155
  128    H42  OCA 101           HC2      OCT   1   8.057  -3.165   3.797
  129    H51  OCA 101           HD1      OCT   1   5.143  -2.842   3.098
  130    H52  OCA 101           HD2      OCT   1   5.757  -3.151   4.723
  131    H61  OCA 101           HE1      OCT   1   7.265  -1.040   4.111
  132    H62  OCA 101           HE2      OCT   1   5.877  -0.686   3.082
  133    H71  OCA 101           HF1      OCT   1   5.585   0.391   5.230
  134    H72  OCA 101           HF2      OCT   1   4.402  -0.912   5.064
  135    H81  OCA 101           HG1      OCT   1   5.111  -1.716   7.005
  136    H82  OCA 101           HG2      OCT   1   6.413  -0.526   7.068
  137    H83  OCA 101           HG3      OCT   1   6.664  -2.066   6.245
  Start of MODEL    2
    1    HA   PRO   2           HA       PRO   2   9.081  -0.293   0.572
    2    HB2  PRO   2           HB2      PRO   2   9.024   2.162  -0.464
    3    HB3  PRO   2           HB1      PRO   2  10.506   1.197  -0.499
    4    HG2  PRO   2           HG2      PRO   2   8.565   1.772  -2.687
    5    HG3  PRO   2           HG1      PRO   2  10.330   1.618  -2.758
    6    HD2  PRO   2           HD2      PRO   2   8.465  -0.367  -3.423
    7    HD3  PRO   2           HD1      PRO   2  10.198  -0.612  -3.146
    8    H    CYS   3           HN       CYS   3   6.778  -0.933  -1.699
    9    HA   CYS   3           HA       CYS   3   4.822   0.909  -0.516
   10    HB2  CYS   3           HB2      CYS   3   4.674  -0.551  -3.161
   11    HB3  CYS   3           HB1      CYS   3   3.519   0.634  -2.561
   12    H    LYS   4           HN       LYS   4   3.404   0.021   0.857
   13    HA   LYS   4           HA       LYS   4   2.885  -2.873   0.655
   14    HB2  LYS   4           HB2      LYS   4   3.950  -2.017   2.788
   15    HB3  LYS   4           HB1      LYS   4   2.477  -1.113   3.083
   16    HG2  LYS   4           HG2      LYS   4   2.424  -3.154   4.348
   17    HG3  LYS   4           HG1      LYS   4   1.212  -3.233   3.070
   18    HD2  LYS   4           HD2      LYS   4   2.721  -4.575   1.705
   19    HD3  LYS   4           HD1      LYS   4   3.959  -4.475   2.958
   20    HE2  LYS   4           HE2      LYS   4   2.850  -6.601   3.117
   21    HE3  LYS   4           HE1      LYS   4   2.410  -5.619   4.515
   22    HZ1  LYS   4           HZ1      LYS   4   0.748  -6.193   2.119
   23    HZ2  LYS   4           HZ2      LYS   4   0.342  -5.033   3.279
   24    HZ3  LYS   4           HZ3      LYS   4   0.454  -6.661   3.723
   25    H    ASN   5           HN       ASN   5   0.943  -3.331  -0.181
   26    HA   ASN   5           HA       ASN   5  -1.201  -1.346   0.215
   27    HB2  ASN   5           HB2      ASN   5  -1.092  -3.547  -1.851
   28    HB3  ASN   5           HB1      ASN   5  -2.261  -2.233  -1.766
   29   HD21  ASN   5          HD21      ASN   5  -1.631  -0.147  -2.407
   30   HD22  ASN   5          HD22      ASN   5  -0.197   0.116  -3.343
   31    HA   O6H   6           HA       MSA   6  -2.639  -4.659   2.826
   32    HB1  O6H   6           HB1      MSA   6  -4.224  -3.825   4.499
   33    HB2  O6H   6           HB2      MSA   6  -4.318  -2.284   3.650
   34   HF11  O6H   6          HF11      MSA   6  -4.078  -0.193   4.354
   35   HF12  O6H   6          HF12      MSA   6  -3.226  -0.576   2.915
   36   HF13  O6H   6          HF13      MSA   6  -2.688   0.714   3.915
   37   HF23  O6H   6          HF23      MSA   6  -1.079  -5.541   5.529
   38   HF22  O6H   6          HF22      MSA   6  -2.431  -5.291   4.501
   39   HF21  O6H   6          HF21      MSA   6  -2.630  -5.253   6.207
   40    HE1  O6H   6           HE1      MSA   6  -0.954   0.305   5.441
   41    HE2  O6H   6           HE2      MSA   6   0.010  -3.660   6.696
   42    HH2  O6H   6           HH2      MSA   6   0.596  -1.004   7.980
   43    HH3  O6H   6           HH3      MSA   6   1.103  -0.098   6.612
   44    HH1  O6H   6           HH1      MSA   6   1.685  -1.697   6.847
   45    HN   O6H   6           HN       MSA   6  -2.434  -1.971   1.973
   46    H    PHE   7           HN       PHE   7  -4.673  -2.599   0.853
   47    HA   PHE   7           HA       PHE   7  -6.769  -4.664   0.913
   48    HB2  PHE   7           HB2      PHE   7  -7.220  -1.825   0.027
   49    HB3  PHE   7           HB1      PHE   7  -8.400  -2.996   0.608
   50    HD1  PHE   7           HD1      PHE   7  -7.676  -3.886   3.121
   51    HD2  PHE   7           HD2      PHE   7  -6.865  -0.070   1.418
   52    HE1  PHE   7           HE1      PHE   7  -7.476  -2.923   5.377
   53    HE2  PHE   7           HE2      PHE   7  -6.665   0.897   3.667
   54    HZ   PHE   7           HZ       PHE   7  -6.970  -0.530   5.650
   55    H    DTR   8           HN       DTR   8  -4.554  -2.993  -1.109
   56    HA   DTR   8           HA       DTR   8  -5.829  -4.169  -3.486
   57    HB2  DTR   8           HB2      DTR   8  -2.904  -4.261  -2.793
   58    HB3  DTR   8           HB1      DTR   8  -4.035  -5.611  -2.835
   59    HD1  DTR   8           HD1      DTR   8  -4.985  -6.303  -5.321
   60    HE1  DTR   8           HE1      DTR   8  -3.865  -6.114  -7.630
   61    HZ2  DTR   8           HZ2      DTR   8  -1.717  -4.703  -8.801
   62    HH2  DTR   8           HH2      DTR   8   0.061  -3.113  -8.204
   63    HZ3  DTR   8           HZ3      DTR   8   0.260  -2.248  -5.928
   64    HE3  DTR   8           HE3      DTR   8  -1.295  -2.958  -4.157
   65    H    LYS   9           HN       LYS   9  -6.258  -2.560  -5.004
   66    HA   LYS   9           HA       LYS   9  -4.138  -0.642  -5.588
   67    HB2  LYS   9           HB2      LYS   9  -6.772  -1.029  -7.034
   68    HB3  LYS   9           HB1      LYS   9  -5.327  -0.231  -7.636
   69    HG2  LYS   9           HG2      LYS   9  -5.038  -3.055  -6.868
   70    HG3  LYS   9           HG1      LYS   9  -6.001  -2.708  -8.304
   71    HD2  LYS   9           HD2      LYS   9  -3.268  -1.530  -7.892
   72    HD3  LYS   9           HD1      LYS   9  -3.499  -3.117  -8.619
   73    HE2  LYS   9           HE2      LYS   9  -3.361  -1.698 -10.451
   74    HE3  LYS   9           HE1      LYS   9  -5.092  -1.931 -10.238
   75    HZ1  LYS   9           HZ1      LYS   9  -4.618   0.379 -10.642
   76    HZ2  LYS   9           HZ2      LYS   9  -3.507   0.428  -9.367
   77    HZ3  LYS   9           HZ3      LYS   9  -5.156   0.213  -9.042
   78    H    THR  10           HN       THR  10  -6.688  -0.775  -3.549
   79    HA   THR  10           HA       THR  10  -7.893   1.785  -4.013
   80    HB   THR  10           HB       THR  10  -8.106   0.168  -1.480
   81    HG1  THR  10           HG1      THR  10  -9.314  -1.277  -2.503
   82   HG21  THR  10          HG21      THR  10  -9.162   2.378  -1.474
   83   HG22  THR  10          HG22      THR  10 -10.378   1.101  -1.438
   84   HG23  THR  10          HG23      THR  10 -10.050   1.964  -2.941
   85    H    PHE  11           HN       PHE  11  -5.365   0.526  -1.926
   86    HA   PHE  11           HA       PHE  11  -5.078   3.180  -0.704
   87    HB2  PHE  11           HB2      PHE  11  -5.766   1.285   0.812
   88    HB3  PHE  11           HB1      PHE  11  -4.194   0.559   0.501
   89    HD1  PHE  11           HD1      PHE  11  -6.031   3.002   2.389
   90    HD2  PHE  11           HD2      PHE  11  -2.123   1.792   1.212
   91    HE1  PHE  11           HE1      PHE  11  -5.074   4.334   4.217
   92    HE2  PHE  11           HE2      PHE  11  -1.160   3.122   3.045
   93    HZ   PHE  11           HZ       PHE  11  -2.636   4.393   4.548
   94    H    THR  12           HN       THR  12  -3.085   4.175  -1.705
   95    HA   THR  12           HA       THR  12  -0.927   2.274  -2.274
   96    HB   THR  12           HB       THR  12  -0.021   4.142  -3.704
   97    HG1  THR  12           HG1      THR  12  -1.292   5.819  -2.676
   98   HG21  THR  12          HG21      THR  12  -1.593   3.777  -5.553
   99   HG22  THR  12          HG22      THR  12  -2.772   3.118  -4.420
  100   HG23  THR  12          HG23      THR  12  -1.249   2.273  -4.698
  101    H    SER  13           HN       SER  13   0.501   2.207  -0.658
  102    HA   SER  13           HA       SER  13   1.390   4.762   0.501
  103    HB2  SER  13           HB2      SER  13  -0.034   3.434   2.080
  104    HB3  SER  13           HB1      SER  13   1.164   2.145   2.002
  105    HG   SER  13           HG       SER  13   1.226   3.928   3.744
  106    H    CYS  14           HN       CYS  14   3.544   5.097   0.224
  107    HA   CYS  14           HA       CYS  14   5.272   2.741  -0.086
  108    HB2  CYS  14           HB2      CYS  14   5.382   5.255  -1.768
  109    HB3  CYS  14           HB1      CYS  14   6.541   3.934  -1.840
  110    H    LYS  15           HN       LYS  15   6.570   2.751   1.604
  111    HA   LYS  15           HA       LYS  15   8.325   4.914   2.143
  112    HB2  LYS  15           HB2      LYS  15   7.603   5.452   4.415
  113    HB3  LYS  15           HB1      LYS  15   6.331   5.820   3.261
  114    HG2  LYS  15           HG2      LYS  15   5.065   4.797   4.825
  115    HG3  LYS  15           HG1      LYS  15   5.570   3.356   3.938
  116    HD2  LYS  15           HD2      LYS  15   7.593   3.398   5.587
  117    HD3  LYS  15           HD1      LYS  15   6.525   4.393   6.577
  118    HE2  LYS  15           HE2      LYS  15   6.386   2.023   7.179
  119    HE3  LYS  15           HE1      LYS  15   4.850   2.641   6.572
  120    HZ1  LYS  15           HZ1      LYS  15   6.720   1.362   4.700
  121    HZ2  LYS  15           HZ2      LYS  15   5.022   1.447   4.642
  122    HZ3  LYS  15           HZ3      LYS  15   5.784   0.388   5.728
  123    H21  OCA 101           HA1      OCT   1   8.204  -3.557   0.232
  124    H22  OCA 101           HA2      OCT   1   8.209  -1.850   0.665
  125    H31  OCA 101           HB1      OCT   1   9.950  -2.439   1.959
  126    H32  OCA 101           HB2      OCT   1  10.286  -3.897   1.031
  127    H41  OCA 101           HC1      OCT   1  11.235  -2.317  -0.753
  128    H42  OCA 101           HC2      OCT   1  11.215  -1.088   0.516
  129    H51  OCA 101           HD1      OCT   1  13.187  -1.861   1.202
  130    H52  OCA 101           HD2      OCT   1  12.379  -3.356   1.675
  131    H61  OCA 101           HE1      OCT   1  13.073  -3.065  -1.186
  132    H62  OCA 101           HE2      OCT   1  14.418  -3.278  -0.063
  133    H71  OCA 101           HF1      OCT   1  13.587  -5.419  -0.996
  134    H72  OCA 101           HF2      OCT   1  12.021  -5.105  -0.239
  135    H81  OCA 101           HG1      OCT   1  13.100  -6.517   1.267
  136    H82  OCA 101           HG2      OCT   1  13.359  -4.910   1.944
  137    H83  OCA 101           HG3      OCT   1  14.654  -5.709   1.055
  Start of MODEL    3
    1    HA   PRO   2           HA       PRO   2   8.744  -0.622   1.109
    2    HB2  PRO   2           HB2      PRO   2   9.075   1.785  -0.340
    3    HB3  PRO   2           HB1      PRO   2  10.310   0.915   0.570
    4    HG2  PRO   2           HG2      PRO   2  10.257   1.263  -2.204
    5    HG3  PRO   2           HG1      PRO   2  11.255   0.098  -1.318
    6    HD2  PRO   2           HD2      PRO   2   8.671  -0.324  -2.755
    7    HD3  PRO   2           HD1      PRO   2  10.070  -1.409  -2.596
    8    H    CYS   3           HN       CYS   3   6.709  -0.982  -1.467
    9    HA   CYS   3           HA       CYS   3   4.793   0.993  -0.416
   10    HB2  CYS   3           HB2      CYS   3   4.728  -0.421  -3.092
   11    HB3  CYS   3           HB1      CYS   3   3.654   0.868  -2.559
   12    H    LYS   4           HN       LYS   4   3.275   0.146   0.886
   13    HA   LYS   4           HA       LYS   4   2.661  -2.715   0.569
   14    HB2  LYS   4           HB2      LYS   4   3.681  -2.260   2.726
   15    HB3  LYS   4           HB1      LYS   4   2.524  -0.972   3.037
   16    HG2  LYS   4           HG2      LYS   4   2.112  -3.148   4.238
   17    HG3  LYS   4           HG1      LYS   4   0.750  -2.485   3.338
   18    HD2  LYS   4           HD2      LYS   4   0.879  -4.867   2.977
   19    HD3  LYS   4           HD1      LYS   4   1.265  -4.025   1.479
   20    HE2  LYS   4           HE2      LYS   4   3.708  -4.308   2.150
   21    HE3  LYS   4           HE1      LYS   4   3.123  -5.447   3.363
   22    HZ1  LYS   4           HZ1      LYS   4   2.821  -5.652   0.417
   23    HZ2  LYS   4           HZ2      LYS   4   2.024  -6.671   1.510
   24    HZ3  LYS   4           HZ3      LYS   4   3.718  -6.676   1.431
   25    H    ASN   5           HN       ASN   5   0.767  -3.181  -0.232
   26    HA   ASN   5           HA       ASN   5  -1.462  -1.292   0.166
   27    HB2  ASN   5           HB2      ASN   5  -1.299  -3.466  -1.925
   28    HB3  ASN   5           HB1      ASN   5  -2.408  -2.101  -1.872
   29   HD21  ASN   5          HD21      ASN   5  -1.665  -0.058  -2.446
   30   HD22  ASN   5          HD22      ASN   5  -0.204   0.160  -3.353
   31    HA   O6H   6           HA       MSA   6  -2.688  -4.773   2.659
   32    HB1  O6H   6           HB1      MSA   6  -4.399  -4.133   4.310
   33    HB2  O6H   6           HB2      MSA   6  -4.516  -2.546   3.562
   34   HF11  O6H   6          HF11      MSA   6  -4.436  -0.401   4.883
   35   HF12  O6H   6          HF12      MSA   6  -3.903  -0.849   3.311
   36   HF13  O6H   6          HF13      MSA   6  -3.131   0.436   4.150
   37   HF23  O6H   6          HF23      MSA   6  -2.796  -5.500   4.385
   38   HF22  O6H   6          HF22      MSA   6  -2.095  -5.792   5.924
   39   HF21  O6H   6          HF21      MSA   6  -1.093  -5.671   4.536
   40    HE1  O6H   6           HE1      MSA   6  -1.457   0.017   5.865
   41    HE2  O6H   6           HE2      MSA   6  -0.107  -3.980   6.484
   42    HH2  O6H   6           HH2      MSA   6   0.234  -1.511   8.177
   43    HH3  O6H   6           HH3      MSA   6   0.651  -0.373   6.962
   44    HH1  O6H   6           HH1      MSA   6   1.372  -1.931   6.963
   45    HN   O6H   6           HN       MSA   6  -2.680  -2.046   1.897
   46    H    PHE   7           HN       PHE   7  -4.904  -2.797   0.781
   47    HA   PHE   7           HA       PHE   7  -6.749  -5.087   0.629
   48    HB2  PHE   7           HB2      PHE   7  -7.564  -2.336  -0.217
   49    HB3  PHE   7           HB1      PHE   7  -8.546  -3.630   0.459
   50    HD1  PHE   7           HD1      PHE   7  -7.917  -4.273   2.961
   51    HD2  PHE   7           HD2      PHE   7  -7.078  -0.538   1.099
   52    HE1  PHE   7           HE1      PHE   7  -7.744  -3.211   5.175
   53    HE2  PHE   7           HE2      PHE   7  -6.908   0.532   3.308
   54    HZ   PHE   7           HZ       PHE   7  -7.231  -0.804   5.350
   55    H    DTR   8           HN       DTR   8  -4.671  -3.048  -1.162
   56    HA   DTR   8           HA       DTR   8  -5.663  -4.200  -3.689
   57    HB2  DTR   8           HB2      DTR   8  -2.774  -3.877  -2.915
   58    HB3  DTR   8           HB1      DTR   8  -3.678  -5.383  -2.864
   59    HD1  DTR   8           HD1      DTR   8  -3.937  -6.712  -5.092
   60    HE1  DTR   8           HE1      DTR   8  -3.022  -6.405  -7.476
   61    HZ2  DTR   8           HZ2      DTR   8  -1.724  -4.394  -8.975
   62    HH2  DTR   8           HH2      DTR   8  -0.856  -2.110  -8.728
   63    HZ3  DTR   8           HZ3      DTR   8  -1.058  -0.909  -6.612
   64    HE3  DTR   8           HE3      DTR   8  -2.129  -1.946  -4.658
   65    H    LYS   9           HN       LYS   9  -6.331  -2.479  -4.992
   66    HA   LYS   9           HA       LYS   9  -4.298  -0.463  -5.520
   67    HB2  LYS   9           HB2      LYS   9  -6.902  -0.734  -7.006
   68    HB3  LYS   9           HB1      LYS   9  -5.387  -0.047  -7.569
   69    HG2  LYS   9           HG2      LYS   9  -5.412  -2.026  -8.699
   70    HG3  LYS   9           HG1      LYS   9  -4.497  -2.478  -7.259
   71    HD2  LYS   9           HD2      LYS   9  -6.495  -3.434  -6.256
   72    HD3  LYS   9           HD1      LYS   9  -7.462  -2.914  -7.637
   73    HE2  LYS   9           HE2      LYS   9  -6.169  -4.359  -9.108
   74    HE3  LYS   9           HE1      LYS   9  -5.163  -4.855  -7.752
   75    HZ1  LYS   9           HZ1      LYS   9  -6.867  -6.493  -8.255
   76    HZ2  LYS   9           HZ2      LYS   9  -8.083  -5.341  -7.990
   77    HZ3  LYS   9           HZ3      LYS   9  -7.096  -5.844  -6.706
   78    H    THR  10           HN       THR  10  -6.881  -0.710  -3.513
   79    HA   THR  10           HA       THR  10  -8.017   1.903  -3.849
   80    HB   THR  10           HB       THR  10  -8.275   0.225  -1.366
   81    HG1  THR  10           HG1      THR  10 -10.089  -0.198  -3.444
   82   HG21  THR  10          HG21      THR  10 -10.200   2.007  -2.864
   83   HG22  THR  10          HG22      THR  10  -9.340   2.429  -1.383
   84   HG23  THR  10          HG23      THR  10 -10.548   1.143  -1.363
   85    H    PHE  11           HN       PHE  11  -5.451   0.498  -1.914
   86    HA   PHE  11           HA       PHE  11  -4.988   3.121  -0.681
   87    HB2  PHE  11           HB2      PHE  11  -5.968   1.542   0.943
   88    HB3  PHE  11           HB1      PHE  11  -4.634   0.433   0.656
   89    HD1  PHE  11           HD1      PHE  11  -5.706   3.474   2.321
   90    HD2  PHE  11           HD2      PHE  11  -2.367   0.984   1.434
   91    HE1  PHE  11           HE1      PHE  11  -4.414   4.572   4.105
   92    HE2  PHE  11           HE2      PHE  11  -1.072   2.080   3.215
   93    HZ   PHE  11           HZ       PHE  11  -2.099   3.872   4.556
   94    H    THR  12           HN       THR  12  -2.830   3.801  -1.602
   95    HA   THR  12           HA       THR  12  -0.808   1.693  -1.495
   96    HB   THR  12           HB       THR  12  -1.398   2.029  -3.839
   97    HG1  THR  12           HG1      THR  12   0.824   2.840  -4.492
   98   HG21  THR  12          HG21      THR  12  -0.587   4.908  -3.418
   99   HG22  THR  12          HG22      THR  12  -2.219   4.325  -3.751
  100   HG23  THR  12          HG23      THR  12  -0.956   4.161  -4.973
  101    H    SER  13           HN       SER  13   0.787   2.193  -0.184
  102    HA   SER  13           HA       SER  13   1.565   5.006   0.100
  103    HB2  SER  13           HB2      SER  13   1.349   2.974   2.332
  104    HB3  SER  13           HB1      SER  13   2.013   4.599   2.501
  105    HG   SER  13           HG       SER  13  -0.361   4.783   1.324
  106    H    CYS  14           HN       CYS  14   3.713   5.361  -0.199
  107    HA   CYS  14           HA       CYS  14   5.480   3.011  -0.184
  108    HB2  CYS  14           HB2      CYS  14   5.603   5.444  -1.978
  109    HB3  CYS  14           HB1      CYS  14   6.797   4.150  -1.946
  110    H    LYS  15           HN       LYS  15   7.082   3.083   1.214
  111    HA   LYS  15           HA       LYS  15   8.347   5.615   1.890
  112    HB2  LYS  15           HB2      LYS  15   6.407   5.079   3.534
  113    HB3  LYS  15           HB1      LYS  15   7.453   3.800   4.127
  114    HG2  LYS  15           HG2      LYS  15   8.209   6.715   4.068
  115    HG3  LYS  15           HG1      LYS  15   7.519   5.893   5.463
  116    HD2  LYS  15           HD2      LYS  15  10.054   4.968   4.134
  117    HD3  LYS  15           HD1      LYS  15  10.049   6.183   5.410
  118    HE2  LYS  15           HE2      LYS  15  10.522   4.029   6.368
  119    HE3  LYS  15           HE1      LYS  15   8.930   4.558   6.900
  120    HZ1  LYS  15           HZ1      LYS  15   9.318   2.722   4.603
  121    HZ2  LYS  15           HZ2      LYS  15   7.891   3.036   5.458
  122    HZ3  LYS  15           HZ3      LYS  15   9.135   2.164   6.193
  123    H21  OCA 101           HA1      OCT   1   7.382  -3.738   0.618
  124    H22  OCA 101           HA2      OCT   1   7.486  -2.018   0.996
  125    H31  OCA 101           HB1      OCT   1   9.933  -2.471   1.566
  126    H32  OCA 101           HB2      OCT   1   8.711  -3.075   2.687
  127    H41  OCA 101           HC1      OCT   1   8.862  -5.258   1.314
  128    H42  OCA 101           HC2      OCT   1  10.386  -4.596   0.722
  129    H51  OCA 101           HD1      OCT   1  11.340  -5.473   2.536
  130    H52  OCA 101           HD2      OCT   1  10.506  -4.228   3.468
  131    H61  OCA 101           HE1      OCT   1   8.923  -6.625   2.789
  132    H62  OCA 101           HE2      OCT   1  10.244  -6.863   3.933
  133    H71  OCA 101           HF1      OCT   1   8.116  -6.353   5.062
  134    H72  OCA 101           HF2      OCT   1   8.053  -4.806   4.209
  135    H81  OCA 101           HG1      OCT   1   9.792  -3.913   5.433
  136    H82  OCA 101           HG2      OCT   1  10.449  -5.498   5.844
  137    H83  OCA 101           HG3      OCT   1   8.983  -4.919   6.638
  Start of MODEL    4
    1    HA   PRO   2           HA       PRO   2   9.105  -0.309   1.035
    2    HB2  PRO   2           HB2      PRO   2   9.265   1.925  -0.411
    3    HB3  PRO   2           HB1      PRO   2  10.688   0.919  -0.116
    4    HG2  PRO   2           HG2      PRO   2   8.973   1.110  -2.555
    5    HG3  PRO   2           HG1      PRO   2  10.735   0.964  -2.432
    6    HD2  PRO   2           HD2      PRO   2   8.997  -1.127  -2.952
    7    HD3  PRO   2           HD1      PRO   2  10.643  -1.305  -2.318
    8    H    CYS   3           HN       CYS   3   6.979  -0.933  -1.563
    9    HA   CYS   3           HA       CYS   3   4.994   0.966  -0.489
   10    HB2  CYS   3           HB2      CYS   3   4.719  -0.481  -3.116
   11    HB3  CYS   3           HB1      CYS   3   3.947   1.012  -2.604
   12    H    LYS   4           HN       LYS   4   3.369   0.109   0.672
   13    HA   LYS   4           HA       LYS   4   2.872  -2.782   0.370
   14    HB2  LYS   4           HB2      LYS   4   3.970  -1.948   2.548
   15    HB3  LYS   4           HB1      LYS   4   2.393  -1.265   2.924
   16    HG2  LYS   4           HG2      LYS   4   2.631  -3.425   3.978
   17    HG3  LYS   4           HG1      LYS   4   1.392  -3.510   2.716
   18    HD2  LYS   4           HD2      LYS   4   3.108  -4.427   1.171
   19    HD3  LYS   4           HD1      LYS   4   4.267  -4.430   2.497
   20    HE2  LYS   4           HE2      LYS   4   3.388  -6.640   2.249
   21    HE3  LYS   4           HE1      LYS   4   2.746  -5.952   3.740
   22    HZ1  LYS   4           HZ1      LYS   4   1.146  -7.181   2.215
   23    HZ2  LYS   4           HZ2      LYS   4   1.227  -5.816   1.207
   24    HZ3  LYS   4           HZ3      LYS   4   0.658  -5.667   2.800
   25    H    ASN   5           HN       ASN   5   0.892  -3.338  -0.196
   26    HA   ASN   5           HA       ASN   5  -1.269  -1.362   0.129
   27    HB2  ASN   5           HB2      ASN   5  -1.129  -3.620  -1.863
   28    HB3  ASN   5           HB1      ASN   5  -2.344  -2.357  -1.792
   29   HD21  ASN   5          HD21      ASN   5  -1.896  -0.354  -2.649
   30   HD22  ASN   5          HD22      ASN   5  -0.477  -0.039  -3.590
   31    HA   O6H   6           HA       MSA   6  -2.622  -4.655   2.843
   32    HB1  O6H   6           HB1      MSA   6  -4.322  -3.818   4.410
   33    HB2  O6H   6           HB2      MSA   6  -4.410  -2.308   3.514
   34   HF11  O6H   6          HF11      MSA   6  -2.129  -0.247   2.557
   35   HF12  O6H   6          HF12      MSA   6  -3.696  -0.821   2.961
   36   HF13  O6H   6          HF13      MSA   6  -3.078   0.593   3.717
   37   HF23  O6H   6          HF23      MSA   6  -1.862  -5.434   5.678
   38   HF22  O6H   6          HF22      MSA   6  -2.787  -4.869   7.011
   39   HF21  O6H   6          HF21      MSA   6  -3.486  -4.925   5.443
   40    HE1  O6H   6           HE1      MSA   6  -0.875   0.311   5.097
   41    HE2  O6H   6           HE2      MSA   6  -0.669  -3.335   7.301
   42    HH2  O6H   6           HH2      MSA   6   1.290  -1.485   7.205
   43    HH3  O6H   6           HH3      MSA   6   0.761   0.091   6.775
   44    HH1  O6H   6           HH1      MSA   6   0.099  -0.689   8.154
   45    HN   O6H   6           HN       MSA   6  -2.473  -1.978   1.923
   46    H    PHE   7           HN       PHE   7  -4.720  -2.649   0.864
   47    HA   PHE   7           HA       PHE   7  -6.728  -4.795   0.830
   48    HB2  PHE   7           HB2      PHE   7  -7.250  -1.918   0.101
   49    HB3  PHE   7           HB1      PHE   7  -8.414  -3.158   0.564
   50    HD1  PHE   7           HD1      PHE   7  -8.192  -4.099   2.971
   51    HD2  PHE   7           HD2      PHE   7  -6.468  -0.429   1.682
   52    HE1  PHE   7           HE1      PHE   7  -8.008  -3.368   5.315
   53    HE2  PHE   7           HE2      PHE   7  -6.287   0.312   4.021
   54    HZ   PHE   7           HZ       PHE   7  -7.041  -1.163   5.839
   55    H    DTR   8           HN       DTR   8  -4.559  -2.988  -1.090
   56    HA   DTR   8           HA       DTR   8  -5.803  -4.024  -3.539
   57    HB2  DTR   8           HB2      DTR   8  -2.883  -4.184  -2.853
   58    HB3  DTR   8           HB1      DTR   8  -4.026  -5.523  -2.899
   59    HD1  DTR   8           HD1      DTR   8  -1.718  -3.540  -5.075
   60    HE1  DTR   8           HE1      DTR   8  -1.894  -4.349  -7.515
   61    HZ2  DTR   8           HZ2      DTR   8  -3.586  -6.007  -9.043
   62    HH2  DTR   8           HH2      DTR   8  -5.576  -7.426  -8.798
   63    HZ3  DTR   8           HZ3      DTR   8  -6.696  -7.664  -6.644
   64    HE3  DTR   8           HE3      DTR   8  -5.868  -6.499  -4.643
   65    H    LYS   9           HN       LYS   9  -6.018  -2.431  -5.120
   66    HA   LYS   9           HA       LYS   9  -3.947  -0.390  -5.282
   67    HB2  LYS   9           HB2      LYS   9  -4.932   0.175  -7.469
   68    HB3  LYS   9           HB1      LYS   9  -4.485  -1.520  -7.362
   69    HG2  LYS   9           HG2      LYS   9  -7.283  -0.707  -6.760
   70    HG3  LYS   9           HG1      LYS   9  -6.747  -0.798  -8.435
   71    HD2  LYS   9           HD2      LYS   9  -6.453  -3.051  -6.455
   72    HD3  LYS   9           HD1      LYS   9  -7.838  -2.875  -7.535
   73    HE2  LYS   9           HE2      LYS   9  -4.966  -3.082  -8.430
   74    HE3  LYS   9           HE1      LYS   9  -6.102  -4.428  -8.389
   75    HZ1  LYS   9           HZ1      LYS   9  -6.007  -3.553 -10.595
   76    HZ2  LYS   9           HZ2      LYS   9  -6.303  -1.980 -10.058
   77    HZ3  LYS   9           HZ3      LYS   9  -7.523  -3.151  -9.943
   78    H    THR  10           HN       THR  10  -6.833  -0.720  -3.739
   79    HA   THR  10           HA       THR  10  -7.890   1.909  -4.200
   80    HB   THR  10           HB       THR  10  -9.367   1.363  -2.233
   81    HG1  THR  10           HG1      THR  10  -9.186  -0.587  -1.259
   82   HG21  THR  10          HG21      THR  10 -10.654  -0.353  -3.429
   83   HG22  THR  10          HG22      THR  10  -9.265  -0.662  -4.470
   84   HG23  THR  10          HG23      THR  10 -10.076   0.902  -4.525
   85    H    PHE  11           HN       PHE  11  -5.493   0.572  -2.133
   86    HA   PHE  11           HA       PHE  11  -5.279   3.155  -0.766
   87    HB2  PHE  11           HB2      PHE  11  -6.107   1.276   0.709
   88    HB3  PHE  11           HB1      PHE  11  -4.556   0.486   0.458
   89    HD1  PHE  11           HD1      PHE  11  -2.468   2.110   0.951
   90    HD2  PHE  11           HD2      PHE  11  -6.365   2.500   2.619
   91    HE1  PHE  11           HE1      PHE  11  -1.528   3.356   2.847
   92    HE2  PHE  11           HE2      PHE  11  -5.428   3.753   4.517
   93    HZ   PHE  11           HZ       PHE  11  -3.004   4.177   4.627
   94    H    THR  12           HN       THR  12  -3.060   4.076  -1.215
   95    HA   THR  12           HA       THR  12  -1.028   2.054  -1.831
   96    HB   THR  12           HB       THR  12  -1.372   4.707  -3.244
   97    HG1  THR  12           HG1      THR  12  -2.507   2.319  -3.658
   98   HG21  THR  12          HG21      THR  12   0.417   3.900  -4.721
   99   HG22  THR  12          HG22      THR  12   0.600   2.463  -3.716
  100   HG23  THR  12          HG23      THR  12   0.979   4.054  -3.057
  101    H    SER  13           HN       SER  13   0.333   2.121  -0.171
  102    HA   SER  13           HA       SER  13   1.275   4.750   0.746
  103    HB2  SER  13           HB2      SER  13  -0.196   3.556   2.416
  104    HB3  SER  13           HB1      SER  13   1.019   2.282   2.483
  105    HG   SER  13           HG       SER  13   1.037   4.188   4.061
  106    H    CYS  14           HN       CYS  14   3.369   4.980   0.119
  107    HA   CYS  14           HA       CYS  14   5.063   2.586   0.202
  108    HB2  CYS  14           HB2      CYS  14   4.350   3.115  -2.139
  109    HB3  CYS  14           HB1      CYS  14   5.169   4.668  -1.985
  110    H    LYS  15           HN       LYS  15   6.791   2.858   1.398
  111    HA   LYS  15           HA       LYS  15   8.310   5.271   1.309
  112    HB2  LYS  15           HB2      LYS  15   8.243   5.902   3.608
  113    HB3  LYS  15           HB1      LYS  15   6.590   5.828   3.037
  114    HG2  LYS  15           HG2      LYS  15   7.862   3.588   4.585
  115    HG3  LYS  15           HG1      LYS  15   7.065   4.950   5.364
  116    HD2  LYS  15           HD2      LYS  15   5.247   3.631   5.268
  117    HD3  LYS  15           HD1      LYS  15   5.156   4.184   3.597
  118    HE2  LYS  15           HE2      LYS  15   4.978   1.677   3.996
  119    HE3  LYS  15           HE1      LYS  15   6.140   2.208   2.778
  120    HZ1  LYS  15           HZ1      LYS  15   6.922   0.468   4.425
  121    HZ2  LYS  15           HZ2      LYS  15   6.935   1.702   5.581
  122    HZ3  LYS  15           HZ3      LYS  15   7.926   1.820   4.207
  123    H21  OCA 101           HA1      OCT   1   7.706  -1.808   1.085
  124    H22  OCA 101           HA2      OCT   1   7.786  -3.567   1.020
  125    H31  OCA 101           HB1      OCT   1   9.699  -3.665   2.255
  126    H32  OCA 101           HB2      OCT   1  10.289  -2.112   1.656
  127    H41  OCA 101           HC1      OCT   1   8.354  -1.086   3.000
  128    H42  OCA 101           HC2      OCT   1   8.270  -2.649   3.813
  129    H51  OCA 101           HD1      OCT   1   9.843  -1.902   5.199
  130    H52  OCA 101           HD2      OCT   1  10.970  -1.988   3.843
  131    H61  OCA 101           HE1      OCT   1  11.048   0.243   3.614
  132    H62  OCA 101           HE2      OCT   1   9.310   0.423   3.857
  133    H71  OCA 101           HF1      OCT   1  10.530   1.552   5.631
  134    H72  OCA 101           HF2      OCT   1   9.650   0.167   6.288
  135    H81  OCA 101           HG1      OCT   1  11.538  -0.931   6.842
  136    H82  OCA 101           HG2      OCT   1  12.237   0.689   6.817
  137    H83  OCA 101           HG3      OCT   1  12.411  -0.368   5.415
  Start of MODEL    5
    1    HA   PRO   2           HA       PRO   2   8.631  -1.705   1.267
    2    HB2  PRO   2           HB2      PRO   2   9.128   0.869   0.045
    3    HB3  PRO   2           HB1      PRO   2  10.127  -0.014   1.197
    4    HG2  PRO   2           HG2      PRO   2  10.844   0.423  -1.394
    5    HG3  PRO   2           HG1      PRO   2  11.400  -0.969  -0.446
    6    HD2  PRO   2           HD2      PRO   2   9.196  -0.817  -2.475
    7    HD3  PRO   2           HD1      PRO   2  10.429  -2.078  -2.242
    8    H    CYS   3           HN       CYS   3   6.773  -1.642  -1.431
    9    HA   CYS   3           HA       CYS   3   4.813   0.160  -0.189
   10    HB2  CYS   3           HB2      CYS   3   4.879  -0.917  -3.020
   11    HB3  CYS   3           HB1      CYS   3   3.679   0.193  -2.371
   12    H    LYS   4           HN       LYS   4   3.348  -0.877   1.020
   13    HA   LYS   4           HA       LYS   4   2.710  -3.678   0.367
   14    HB2  LYS   4           HB2      LYS   4   3.770  -3.131   2.623
   15    HB3  LYS   4           HB1      LYS   4   2.279  -2.290   3.016
   16    HG2  LYS   4           HG2      LYS   4   2.155  -4.441   3.987
   17    HG3  LYS   4           HG1      LYS   4   1.063  -4.432   2.602
   18    HD2  LYS   4           HD2      LYS   4   2.719  -5.592   1.255
   19    HD3  LYS   4           HD1      LYS   4   3.870  -5.544   2.593
   20    HE2  LYS   4           HE2      LYS   4   2.282  -6.890   3.942
   21    HE3  LYS   4           HE1      LYS   4   1.225  -6.997   2.534
   22    HZ1  LYS   4           HZ1      LYS   4   3.063  -8.085   1.337
   23    HZ2  LYS   4           HZ2      LYS   4   2.557  -8.972   2.688
   24    HZ3  LYS   4           HZ3      LYS   4   3.992  -8.068   2.755
   25    H    ASN   5           HN       ASN   5   0.725  -4.002  -0.452
   26    HA   ASN   5           HA       ASN   5  -1.309  -1.963   0.146
   27    HB2  ASN   5           HB2      ASN   5  -1.262  -3.974  -2.114
   28    HB3  ASN   5           HB1      ASN   5  -2.467  -2.717  -1.869
   29   HD21  ASN   5          HD21      ASN   5  -1.919  -0.562  -2.278
   30   HD22  ASN   5          HD22      ASN   5  -0.538  -0.146  -3.227
   31    HA   O6H   6           HA       MSA   6  -2.858  -5.408   2.509
   32    HB1  O6H   6           HB1      MSA   6  -4.374  -4.652   4.257
   33    HB2  O6H   6           HB2      MSA   6  -4.448  -3.051   3.529
   34   HF11  O6H   6          HF11      MSA   6  -3.154  -6.109   5.464
   35   HF12  O6H   6          HF12      MSA   6  -1.493  -6.489   5.686
   36   HF13  O6H   6          HF13      MSA   6  -2.118  -6.257   4.103
   37   HF23  O6H   6          HF23      MSA   6  -4.189  -1.141   4.218
   38   HF22  O6H   6          HF22      MSA   6  -2.834  -0.092   4.113
   39   HF21  O6H   6          HF21      MSA   6  -3.152  -1.215   2.854
   40    HE1  O6H   6           HE1      MSA   6  -0.147  -4.726   6.470
   41    HE2  O6H   6           HE2      MSA   6  -0.989  -0.665   5.461
   42    HH2  O6H   6           HH2      MSA   6   1.425  -2.987   7.066
   43    HH3  O6H   6           HH3      MSA   6   0.444  -1.790   7.814
   44    HH1  O6H   6           HH1      MSA   6   1.295  -1.422   6.369
   45    HN   O6H   6           HN       MSA   6  -2.537  -2.675   1.875
   46    H    PHE   7           HN       PHE   7  -4.831  -3.078   0.798
   47    HA   PHE   7           HA       PHE   7  -6.981  -5.074   0.580
   48    HB2  PHE   7           HB2      PHE   7  -7.367  -2.158  -0.022
   49    HB3  PHE   7           HB1      PHE   7  -8.559  -3.354   0.474
   50    HD1  PHE   7           HD1      PHE   7  -7.893  -4.436   2.899
   51    HD2  PHE   7           HD2      PHE   7  -6.912  -0.537   1.499
   52    HE1  PHE   7           HE1      PHE   7  -7.665  -3.656   5.224
   53    HE2  PHE   7           HE2      PHE   7  -6.686   0.246   3.814
   54    HZ   PHE   7           HZ       PHE   7  -7.061  -1.316   5.681
   55    H    DTR   8           HN       DTR   8  -4.660  -3.288  -1.180
   56    HA   DTR   8           HA       DTR   8  -6.015  -3.924  -3.705
   57    HB2  DTR   8           HB2      DTR   8  -3.121  -4.407  -3.078
   58    HB3  DTR   8           HB1      DTR   8  -4.370  -5.602  -3.417
   59    HD1  DTR   8           HD1      DTR   8  -1.853  -3.401  -5.124
   60    HE1  DTR   8           HE1      DTR   8  -2.035  -3.681  -7.681
   61    HZ2  DTR   8           HZ2      DTR   8  -3.796  -4.859  -9.529
   62    HH2  DTR   8           HH2      DTR   8  -5.892  -6.138  -9.603
   63    HZ3  DTR   8           HZ3      DTR   8  -7.085  -6.729  -7.560
   64    HE3  DTR   8           HE3      DTR   8  -6.229  -6.067  -5.349
   65    H    LYS   9           HN       LYS   9  -6.192  -2.121  -5.045
   66    HA   LYS   9           HA       LYS   9  -3.896  -0.339  -5.163
   67    HB2  LYS   9           HB2      LYS   9  -4.816  -1.458  -7.218
   68    HB3  LYS   9           HB1      LYS   9  -6.246  -0.451  -7.050
   69    HG2  LYS   9           HG2      LYS   9  -4.964   1.541  -7.389
   70    HG3  LYS   9           HG1      LYS   9  -3.454   0.635  -7.341
   71    HD2  LYS   9           HD2      LYS   9  -5.607   0.202  -9.402
   72    HD3  LYS   9           HD1      LYS   9  -4.235   1.289  -9.628
   73    HE2  LYS   9           HE2      LYS   9  -2.702  -0.605  -9.293
   74    HE3  LYS   9           HE1      LYS   9  -4.088  -1.682  -9.110
   75    HZ1  LYS   9           HZ1      LYS   9  -3.127  -1.712 -11.360
   76    HZ2  LYS   9           HZ2      LYS   9  -3.512  -0.070 -11.537
   77    HZ3  LYS   9           HZ3      LYS   9  -4.745  -1.221 -11.354
   78    H    THR  10           HN       THR  10  -6.661  -0.392  -3.465
   79    HA   THR  10           HA       THR  10  -7.569   2.303  -3.858
   80    HB   THR  10           HB       THR  10  -8.359   1.186  -1.323
   81    HG1  THR  10           HG1      THR  10  -9.168  -0.509  -3.429
   82   HG21  THR  10          HG21      THR  10 -10.597   1.364  -2.301
   83   HG22  THR  10          HG22      THR  10  -9.887   1.610  -3.896
   84   HG23  THR  10          HG23      THR  10  -9.649   2.816  -2.631
   85    H    PHE  11           HN       PHE  11  -5.468   0.627  -1.568
   86    HA   PHE  11           HA       PHE  11  -4.911   3.190  -0.254
   87    HB2  PHE  11           HB2      PHE  11  -5.690   1.348   1.211
   88    HB3  PHE  11           HB1      PHE  11  -4.292   0.397   0.724
   89    HD1  PHE  11           HD1      PHE  11  -2.033   1.056   1.445
   90    HD2  PHE  11           HD2      PHE  11  -5.506   3.110   2.798
   91    HE1  PHE  11           HE1      PHE  11  -0.725   2.058   3.269
   92    HE2  PHE  11           HE2      PHE  11  -4.200   4.121   4.618
   93    HZ   PHE  11           HZ       PHE  11  -1.810   3.599   4.856
   94    H    THR  12           HN       THR  12  -2.949   4.098  -1.396
   95    HA   THR  12           HA       THR  12  -0.750   2.169  -1.633
   96    HB   THR  12           HB       THR  12  -1.303   4.471  -3.519
   97    HG1  THR  12           HG1      THR  12  -2.305   3.063  -4.773
   98   HG21  THR  12          HG21      THR  12   1.081   3.933  -3.291
   99   HG22  THR  12          HG22      THR  12   0.473   3.481  -4.884
  100   HG23  THR  12          HG23      THR  12   0.736   2.241  -3.658
  101    H    SER  13           HN       SER  13   0.684   2.683  -0.109
  102    HA   SER  13           HA       SER  13   1.474   5.502   0.117
  103    HB2  SER  13           HB2      SER  13   1.180   3.534   2.399
  104    HB3  SER  13           HB1      SER  13   1.854   5.158   2.543
  105    HG   SER  13           HG       SER  13  -0.534   5.212   1.290
  106    H    CYS  14           HN       CYS  14   3.536   5.678  -0.604
  107    HA   CYS  14           HA       CYS  14   5.460   3.613   0.233
  108    HB2  CYS  14           HB2      CYS  14   5.493   5.066  -2.425
  109    HB3  CYS  14           HB1      CYS  14   6.610   3.812  -1.896
  110    H    LYS  15           HN       LYS  15   6.782   4.563   1.650
  111    HA   LYS  15           HA       LYS  15   8.327   5.978   2.534
  112    HB2  LYS  15           HB2      LYS  15   9.373   6.130   0.386
  113    HB3  LYS  15           HB1      LYS  15   8.145   7.234  -0.201
  114    HG2  LYS  15           HG2      LYS  15   9.027   8.721   1.792
  115    HG3  LYS  15           HG1      LYS  15  10.478   7.747   1.551
  116    HD2  LYS  15           HD2      LYS  15  10.785   9.626   0.177
  117    HD3  LYS  15           HD1      LYS  15  10.274   8.342  -0.920
  118    HE2  LYS  15           HE2      LYS  15   8.478  10.476   0.242
  119    HE3  LYS  15           HE1      LYS  15   9.153  10.494  -1.382
  120    HZ1  LYS  15           HZ1      LYS  15   7.193   8.551  -0.286
  121    HZ2  LYS  15           HZ2      LYS  15   7.952   8.369  -1.792
  122    HZ3  LYS  15           HZ3      LYS  15   6.932   9.689  -1.515
  123    H21  OCA 101           HA1      OCT   1   6.828  -4.495  -0.195
  124    H22  OCA 101           HA2      OCT   1   6.965  -2.880   0.492
  125    H31  OCA 101           HB1      OCT   1   8.957  -5.059   1.060
  126    H32  OCA 101           HB2      OCT   1   8.733  -3.530   1.915
  127    H41  OCA 101           HC1      OCT   1   6.273  -4.533   2.209
  128    H42  OCA 101           HC2      OCT   1   7.170  -6.047   2.081
  129    H51  OCA 101           HD1      OCT   1   7.302  -5.730   4.331
  130    H52  OCA 101           HD2      OCT   1   8.736  -4.829   3.837
  131    H61  OCA 101           HE1      OCT   1   6.215  -3.297   3.874
  132    H62  OCA 101           HE2      OCT   1   6.807  -3.834   5.448
  133    H71  OCA 101           HF1      OCT   1   7.626  -1.582   4.843
  134    H72  OCA 101           HF2      OCT   1   8.429  -2.275   3.430
  135    H81  OCA 101           HG1      OCT   1  10.174  -2.284   4.898
  136    H82  OCA 101           HG2      OCT   1   9.477  -3.858   5.280
  137    H83  OCA 101           HG3      OCT   1   9.130  -2.468   6.307
  Start of MODEL    6
    1    HA   PRO   2           HA       PRO   2   8.829  -0.382   1.772
    2    HB2  PRO   2           HB2      PRO   2   9.334   1.367  -0.410
    3    HB3  PRO   2           HB1      PRO   2  10.462   0.877   0.854
    4    HG2  PRO   2           HG2      PRO   2  10.665   0.207  -1.839
    5    HG3  PRO   2           HG1      PRO   2  11.500  -0.606  -0.507
    6    HD2  PRO   2           HD2      PRO   2   9.027  -1.411  -1.973
    7    HD3  PRO   2           HD1      PRO   2  10.332  -2.421  -1.315
    8    H    CYS   3           HN       CYS   3   7.059  -1.344  -0.937
    9    HA   CYS   3           HA       CYS   3   5.120   0.838  -0.578
   10    HB2  CYS   3           HB2      CYS   3   5.484  -1.046  -2.922
   11    HB3  CYS   3           HB1      CYS   3   4.229   0.183  -2.799
   12    H    LYS   4           HN       LYS   4   3.432   0.299   0.662
   13    HA   LYS   4           HA       LYS   4   2.728  -2.547   0.834
   14    HB2  LYS   4           HB2      LYS   4   1.709  -1.868   3.069
   15    HB3  LYS   4           HB1      LYS   4   3.457  -1.882   2.977
   16    HG2  LYS   4           HG2      LYS   4   3.411   0.574   2.616
   17    HG3  LYS   4           HG1      LYS   4   1.665   0.531   2.861
   18    HD2  LYS   4           HD2      LYS   4   2.607   1.159   4.934
   19    HD3  LYS   4           HD1      LYS   4   2.134  -0.532   5.102
   20    HE2  LYS   4           HE2      LYS   4   4.306  -0.241   6.087
   21    HE3  LYS   4           HE1      LYS   4   4.484  -1.179   4.604
   22    HZ1  LYS   4           HZ1      LYS   4   6.183   0.571   4.860
   23    HZ2  LYS   4           HZ2      LYS   4   4.961   1.750   4.812
   24    HZ3  LYS   4           HZ3      LYS   4   5.251   0.774   3.461
   25    H    ASN   5           HN       ASN   5   0.962  -2.999  -0.308
   26    HA   ASN   5           HA       ASN   5  -1.326  -1.171   0.034
   27    HB2  ASN   5           HB2      ASN   5  -1.086  -3.350  -2.052
   28    HB3  ASN   5           HB1      ASN   5  -2.280  -2.062  -1.986
   29   HD21  ASN   5          HD21      ASN   5   0.931  -2.949  -2.878
   30   HD22  ASN   5          HD22      ASN   5   1.332  -1.492  -3.709
   31    HA   O6H   6           HA       MSA   6  -2.352  -4.690   2.554
   32    HB1  O6H   6           HB1      MSA   6  -4.082  -4.071   4.224
   33    HB2  O6H   6           HB2      MSA   6  -4.184  -2.478   3.483
   34   HF11  O6H   6          HF11      MSA   6  -2.514  -5.504   6.274
   35   HF12  O6H   6          HF12      MSA   6  -1.184  -5.827   5.237
   36   HF13  O6H   6          HF13      MSA   6  -2.723  -5.457   4.569
   37   HF23  O6H   6          HF23      MSA   6  -3.417  -0.966   3.006
   38   HF22  O6H   6          HF22      MSA   6  -2.114   0.138   3.176
   39   HF21  O6H   6          HF21      MSA   6  -3.404   0.158   4.306
   40    HE1  O6H   6           HE1      MSA   6  -0.112  -3.984   6.782
   41    HE2  O6H   6           HE2      MSA   6  -0.746  -0.001   5.401
   42    HH2  O6H   6           HH2      MSA   6   0.458  -0.857   7.876
   43    HH3  O6H   6           HH3      MSA   6   1.506  -0.841   6.516
   44    HH1  O6H   6           HH1      MSA   6   1.375  -2.255   7.482
   45    HN   O6H   6           HN       MSA   6  -2.473  -1.970   1.787
   46    H    PHE   7           HN       PHE   7  -4.661  -2.809   0.711
   47    HA   PHE   7           HA       PHE   7  -6.455  -5.143   0.640
   48    HB2  PHE   7           HB2      PHE   7  -7.499  -2.462  -0.100
   49    HB3  PHE   7           HB1      PHE   7  -8.271  -3.764   0.804
   50    HD1  PHE   7           HD1      PHE   7  -6.753  -0.593   1.009
   51    HD2  PHE   7           HD2      PHE   7  -7.328  -4.198   3.198
   52    HE1  PHE   7           HE1      PHE   7  -6.233   0.597   3.095
   53    HE2  PHE   7           HE2      PHE   7  -6.806  -3.014   5.290
   54    HZ   PHE   7           HZ       PHE   7  -6.239  -0.618   5.236
   55    H    DTR   8           HN       DTR   8  -4.538  -3.026  -1.241
   56    HA   DTR   8           HA       DTR   8  -5.796  -4.008  -3.709
   57    HB2  DTR   8           HB2      DTR   8  -2.883  -3.991  -3.035
   58    HB3  DTR   8           HB1      DTR   8  -3.906  -5.358  -3.464
   59    HD1  DTR   8           HD1      DTR   8  -1.302  -3.378  -4.935
   60    HE1  DTR   8           HE1      DTR   8  -1.391  -3.381  -7.507
   61    HZ2  DTR   8           HZ2      DTR   8  -3.241  -4.036  -9.530
   62    HH2  DTR   8           HH2      DTR   8  -5.524  -4.895  -9.800
   63    HZ3  DTR   8           HZ3      DTR   8  -6.901  -5.453  -7.862
   64    HE3  DTR   8           HE3      DTR   8  -6.048  -5.176  -5.571
   65    H    LYS   9           HN       LYS   9  -6.493  -2.245  -4.926
   66    HA   LYS   9           HA       LYS   9  -4.564  -0.128  -5.396
   67    HB2  LYS   9           HB2      LYS   9  -5.620  -1.284  -7.302
   68    HB3  LYS   9           HB1      LYS   9  -7.194  -0.733  -6.761
   69    HG2  LYS   9           HG2      LYS   9  -6.434   0.622  -8.596
   70    HG3  LYS   9           HG1      LYS   9  -6.486   1.593  -7.125
   71    HD2  LYS   9           HD2      LYS   9  -4.465   2.135  -8.263
   72    HD3  LYS   9           HD1      LYS   9  -4.025   1.152  -6.865
   73    HE2  LYS   9           HE2      LYS   9  -2.773   0.450  -8.826
   74    HE3  LYS   9           HE1      LYS   9  -3.879  -0.825  -8.312
   75    HZ1  LYS   9           HZ1      LYS   9  -4.522   1.119 -10.462
   76    HZ2  LYS   9           HZ2      LYS   9  -5.356  -0.310 -10.073
   77    HZ3  LYS   9           HZ3      LYS   9  -3.806  -0.391 -10.760
   78    H    THR  10           HN       THR  10  -6.961  -0.605  -3.221
   79    HA   THR  10           HA       THR  10  -8.187   1.990  -3.308
   80    HB   THR  10           HB       THR  10  -9.056   1.299  -1.014
   81    HG1  THR  10           HG1      THR  10  -8.645  -0.745  -0.325
   82   HG21  THR  10          HG21      THR  10  -9.604  -0.501  -3.379
   83   HG22  THR  10          HG22      THR  10 -10.389   1.042  -3.038
   84   HG23  THR  10          HG23      THR  10 -10.637  -0.334  -1.962
   85    H    PHE  11           HN       PHE  11  -5.485   0.522  -1.609
   86    HA   PHE  11           HA       PHE  11  -4.837   3.176  -0.531
   87    HB2  PHE  11           HB2      PHE  11  -5.624   1.466   1.176
   88    HB3  PHE  11           HB1      PHE  11  -4.135   0.589   0.842
   89    HD1  PHE  11           HD1      PHE  11  -5.663   3.124   2.770
   90    HD2  PHE  11           HD2      PHE  11  -1.926   1.914   1.131
   91    HE1  PHE  11           HE1      PHE  11  -4.491   4.526   4.413
   92    HE2  PHE  11           HE2      PHE  11  -0.749   3.315   2.779
   93    HZ   PHE  11           HZ       PHE  11  -2.033   4.620   4.420
   94    H    THR  12           HN       THR  12  -2.936   3.760  -1.957
   95    HA   THR  12           HA       THR  12  -0.913   1.637  -2.147
   96    HB   THR  12           HB       THR  12  -1.364   3.947  -4.054
   97    HG1  THR  12           HG1      THR  12  -2.234   1.271  -4.012
   98   HG21  THR  12          HG21      THR  12   0.978   3.229  -3.948
   99   HG22  THR  12          HG22      THR  12   0.249   2.785  -5.490
  100   HG23  THR  12          HG23      THR  12   0.485   1.562  -4.242
  101    H    SER  13           HN       SER  13   0.680   2.025  -0.736
  102    HA   SER  13           HA       SER  13   1.584   4.802  -0.428
  103    HB2  SER  13           HB2      SER  13   1.970   4.323   1.999
  104    HB3  SER  13           HB1      SER  13   0.272   4.313   1.530
  105    HG   SER  13           HG       SER  13   0.688   1.916   1.276
  106    H    CYS  14           HN       CYS  14   3.690   4.970  -1.023
  107    HA   CYS  14           HA       CYS  14   5.455   2.698  -0.416
  108    HB2  CYS  14           HB2      CYS  14   5.809   4.943  -2.419
  109    HB3  CYS  14           HB1      CYS  14   7.024   3.719  -2.065
  110    H    LYS  15           HN       LYS  15   6.459   2.970   1.428
  111    HA   LYS  15           HA       LYS  15   7.682   5.528   2.096
  112    HB2  LYS  15           HB2      LYS  15   5.638   4.108   3.805
  113    HB3  LYS  15           HB1      LYS  15   6.796   5.241   4.481
  114    HG2  LYS  15           HG2      LYS  15   4.764   5.902   2.357
  115    HG3  LYS  15           HG1      LYS  15   4.593   6.245   4.081
  116    HD2  LYS  15           HD2      LYS  15   6.838   7.499   3.815
  117    HD3  LYS  15           HD1      LYS  15   6.476   7.458   2.089
  118    HE2  LYS  15           HE2      LYS  15   4.733   8.636   4.248
  119    HE3  LYS  15           HE1      LYS  15   5.714   9.544   3.102
  120    HZ1  LYS  15           HZ1      LYS  15   3.497   7.726   2.315
  121    HZ2  LYS  15           HZ2      LYS  15   4.353   8.792   1.306
  122    HZ3  LYS  15           HZ3      LYS  15   3.328   9.397   2.514
  123    H21  OCA 101           HA1      OCT   1   7.506  -1.677   2.071
  124    H22  OCA 101           HA2      OCT   1   7.267  -3.417   2.245
  125    H31  OCA 101           HB1      OCT   1   9.424  -1.675   3.320
  126    H32  OCA 101           HB2      OCT   1   9.837  -3.335   2.886
  127    H41  OCA 101           HC1      OCT   1   8.202  -2.306   5.100
  128    H42  OCA 101           HC2      OCT   1   7.531  -3.710   4.269
  129    H51  OCA 101           HD1      OCT   1  10.379  -3.624   5.236
  130    H52  OCA 101           HD2      OCT   1   9.049  -4.166   6.261
  131    H61  OCA 101           HE1      OCT   1   8.553  -5.649   4.085
  132    H62  OCA 101           HE2      OCT   1  10.303  -5.480   3.927
  133    H71  OCA 101           HF1      OCT   1   8.846  -6.502   6.360
  134    H72  OCA 101           HF2      OCT   1  10.599  -6.342   6.193
  135    H81  OCA 101           HG1      OCT   1  10.658  -8.390   5.347
  136    H82  OCA 101           HG2      OCT   1   9.712  -7.820   3.971
  137    H83  OCA 101           HG3      OCT   1   8.898  -8.494   5.384
  Start of MODEL    7
    1    HA   PRO   2           HA       PRO   2   9.008  -0.583   2.007
    2    HB2  PRO   2           HB2      PRO   2   9.347   1.848   0.722
    3    HB3  PRO   2           HB1      PRO   2  10.594   1.005   1.642
    4    HG2  PRO   2           HG2      PRO   2  10.526   1.494  -1.169
    5    HG3  PRO   2           HG1      PRO   2  11.747   0.600  -0.254
    6    HD2  PRO   2           HD2      PRO   2   9.465  -0.413  -1.844
    7    HD3  PRO   2           HD1      PRO   2  11.006  -1.200  -1.440
    8    H    CYS   3           HN       CYS   3   7.483  -1.371  -0.735
    9    HA   CYS   3           HA       CYS   3   5.300   0.580  -0.407
   10    HB2  CYS   3           HB2      CYS   3   5.592  -1.338  -2.715
   11    HB3  CYS   3           HB1      CYS   3   4.651   0.143  -2.642
   12    H    LYS   4           HN       LYS   4   3.564  -0.149   0.693
   13    HA   LYS   4           HA       LYS   4   2.915  -3.011   0.460
   14    HB2  LYS   4           HB2      LYS   4   4.003  -2.521   2.661
   15    HB3  LYS   4           HB1      LYS   4   2.686  -1.410   3.015
   16    HG2  LYS   4           HG2      LYS   4   2.347  -3.548   4.109
   17    HG3  LYS   4           HG1      LYS   4   1.085  -3.239   2.916
   18    HD2  LYS   4           HD2      LYS   4   1.827  -5.558   2.808
   19    HD3  LYS   4           HD1      LYS   4   2.249  -4.704   1.322
   20    HE2  LYS   4           HE2      LYS   4   4.532  -4.472   2.053
   21    HE3  LYS   4           HE1      LYS   4   4.140  -5.160   3.627
   22    HZ1  LYS   4           HZ1      LYS   4   5.210  -6.765   2.152
   23    HZ2  LYS   4           HZ2      LYS   4   3.940  -6.613   1.038
   24    HZ3  LYS   4           HZ3      LYS   4   3.645  -7.258   2.580
   25    H    ASN   5           HN       ASN   5   1.030  -3.170  -0.521
   26    HA   ASN   5           HA       ASN   5  -1.050  -1.200   0.164
   27    HB2  ASN   5           HB2      ASN   5  -1.186  -3.123  -2.147
   28    HB3  ASN   5           HB1      ASN   5  -2.110  -1.651  -1.905
   29   HD21  ASN   5          HD21      ASN   5   0.842  -3.024  -3.020
   30   HD22  ASN   5          HD22      ASN   5   1.512  -1.580  -3.687
   31    HA   O6H   6           HA       MSA   6  -2.387  -4.803   2.393
   32    HB1  O6H   6           HB1      MSA   6  -3.948  -4.225   4.170
   33    HB2  O6H   6           HB2      MSA   6  -4.183  -2.626   3.473
   34   HF11  O6H   6          HF11      MSA   6  -1.089  -5.791   5.787
   35   HF12  O6H   6          HF12      MSA   6  -1.663  -5.674   4.173
   36   HF13  O6H   6          HF13      MSA   6  -2.755  -5.504   5.487
   37   HF23  O6H   6          HF23      MSA   6  -2.428  -0.186   2.840
   38   HF22  O6H   6          HF22      MSA   6  -3.831  -1.038   3.342
   39   HF21  O6H   6          HF21      MSA   6  -3.237   0.269   4.284
   40    HE1  O6H   6           HE1      MSA   6   0.171  -3.933   6.488
   41    HE2  O6H   6           HE2      MSA   6  -0.831   0.029   5.256
   42    HH2  O6H   6           HH2      MSA   6   0.850  -1.593   7.810
   43    HH3  O6H   6           HH3      MSA   6   1.881  -1.716   6.442
   44    HH1  O6H   6           HH1      MSA   6   0.989  -0.274   6.718
   45    HN   O6H   6           HN       MSA   6  -2.325  -2.032   1.810
   46    H    PHE   7           HN       PHE   7  -4.588  -2.634   0.719
   47    HA   PHE   7           HA       PHE   7  -6.547  -4.822   0.563
   48    HB2  PHE   7           HB2      PHE   7  -7.165  -1.907   0.106
   49    HB3  PHE   7           HB1      PHE   7  -8.285  -3.218   0.466
   50    HD1  PHE   7           HD1      PHE   7  -7.741  -4.458   2.783
   51    HD2  PHE   7           HD2      PHE   7  -6.664  -0.457   1.802
   52    HE1  PHE   7           HE1      PHE   7  -7.562  -3.919   5.179
   53    HE2  PHE   7           HE2      PHE   7  -6.489   0.087   4.192
   54    HZ   PHE   7           HZ       PHE   7  -6.924  -1.647   5.885
   55    H    DTR   8           HN       DTR   8  -4.497  -2.794  -1.299
   56    HA   DTR   8           HA       DTR   8  -5.824  -3.738  -3.749
   57    HB2  DTR   8           HB2      DTR   8  -2.850  -3.637  -3.366
   58    HB3  DTR   8           HB1      DTR   8  -3.836  -5.087  -3.196
   59    HD1  DTR   8           HD1      DTR   8  -1.906  -3.210  -5.717
   60    HE1  DTR   8           HE1      DTR   8  -2.409  -4.088  -8.089
   61    HZ2  DTR   8           HZ2      DTR   8  -4.322  -5.735  -9.349
   62    HH2  DTR   8           HH2      DTR   8  -6.316  -7.066  -8.813
   63    HZ3  DTR   8           HZ3      DTR   8  -7.165  -7.199  -6.527
   64    HE3  DTR   8           HE3      DTR   8  -6.056  -6.006  -4.685
   65    H    LYS   9           HN       LYS   9  -6.259  -2.075  -5.198
   66    HA   LYS   9           HA       LYS   9  -4.378   0.123  -5.407
   67    HB2  LYS   9           HB2      LYS   9  -5.719   0.715  -7.428
   68    HB3  LYS   9           HB1      LYS   9  -5.013  -0.893  -7.477
   69    HG2  LYS   9           HG2      LYS   9  -7.230  -1.790  -6.727
   70    HG3  LYS   9           HG1      LYS   9  -7.882  -0.165  -6.951
   71    HD2  LYS   9           HD2      LYS   9  -8.301  -1.572  -8.908
   72    HD3  LYS   9           HD1      LYS   9  -7.236  -0.222  -9.306
   73    HE2  LYS   9           HE2      LYS   9  -5.293  -1.710  -9.100
   74    HE3  LYS   9           HE1      LYS   9  -6.369  -3.055  -8.729
   75    HZ1  LYS   9           HZ1      LYS   9  -5.585  -2.920 -11.079
   76    HZ2  LYS   9           HZ2      LYS   9  -6.509  -1.508 -11.257
   77    HZ3  LYS   9           HZ3      LYS   9  -7.271  -2.982 -10.902
   78    H    THR  10           HN       THR  10  -7.021  -0.481  -3.578
   79    HA   THR  10           HA       THR  10  -8.291   2.093  -3.724
   80    HB   THR  10           HB       THR  10  -9.314   1.245  -1.491
   81    HG1  THR  10           HG1      THR  10  -9.152  -1.081  -1.344
   82   HG21  THR  10          HG21      THR  10  -9.772  -0.250  -4.078
   83   HG22  THR  10          HG22      THR  10 -10.523   1.278  -3.614
   84   HG23  THR  10          HG23      THR  10 -10.888  -0.194  -2.712
   85    H    PHE  11           HN       PHE  11  -5.912   0.533  -1.630
   86    HA   PHE  11           HA       PHE  11  -5.349   3.147  -0.415
   87    HB2  PHE  11           HB2      PHE  11  -6.436   1.464   1.117
   88    HB3  PHE  11           HB1      PHE  11  -4.999   0.469   0.933
   89    HD1  PHE  11           HD1      PHE  11  -2.743   2.040   1.279
   90    HD2  PHE  11           HD2      PHE  11  -6.551   2.570   3.104
   91    HE1  PHE  11           HE1      PHE  11  -1.677   3.212   3.155
   92    HE2  PHE  11           HE2      PHE  11  -5.487   3.753   4.981
   93    HZ   PHE  11           HZ       PHE  11  -3.044   4.071   5.006
   94    H    THR  12           HN       THR  12  -3.173   3.740  -1.359
   95    HA   THR  12           HA       THR  12  -1.303   1.490  -1.525
   96    HB   THR  12           HB       THR  12  -2.062   1.938  -3.784
   97    HG1  THR  12           HG1      THR  12   0.162   1.450  -3.468
   98   HG21  THR  12          HG21      THR  12  -1.139   4.783  -3.346
   99   HG22  THR  12          HG22      THR  12  -2.810   4.248  -3.529
  100   HG23  THR  12          HG23      THR  12  -1.685   4.101  -4.879
  101    H    SER  13           HN       SER  13   0.355   1.829  -0.217
  102    HA   SER  13           HA       SER  13   1.387   4.565   0.038
  103    HB2  SER  13           HB2      SER  13   0.986   2.579   2.278
  104    HB3  SER  13           HB1      SER  13   1.880   4.092   2.436
  105    HG   SER  13           HG       SER  13  -0.692   4.199   1.356
  106    H    CYS  14           HN       CYS  14   3.406   4.586  -0.809
  107    HA   CYS  14           HA       CYS  14   5.249   2.510   0.136
  108    HB2  CYS  14           HB2      CYS  14   4.765   2.171  -2.282
  109    HB3  CYS  14           HB1      CYS  14   5.343   3.807  -2.600
  110    H    LYS  15           HN       LYS  15   6.807   3.370   1.332
  111    HA   LYS  15           HA       LYS  15   7.158   6.276   1.255
  112    HB2  LYS  15           HB2      LYS  15   6.553   5.269   3.418
  113    HB3  LYS  15           HB1      LYS  15   7.991   4.258   3.349
  114    HG2  LYS  15           HG2      LYS  15   9.259   6.517   3.173
  115    HG3  LYS  15           HG1      LYS  15   7.767   7.196   3.825
  116    HD2  LYS  15           HD2      LYS  15   9.385   6.683   5.596
  117    HD3  LYS  15           HD1      LYS  15   7.916   5.718   5.753
  118    HE2  LYS  15           HE2      LYS  15  10.034   4.447   6.118
  119    HE3  LYS  15           HE1      LYS  15   8.996   3.789   4.853
  120    HZ1  LYS  15           HZ1      LYS  15  11.395   3.886   4.275
  121    HZ2  LYS  15           HZ2      LYS  15  11.308   5.579   4.318
  122    HZ3  LYS  15           HZ3      LYS  15  10.395   4.708   3.181
  123    H21  OCA 101           HA1      OCT   1   8.204  -2.139   1.910
  124    H22  OCA 101           HA2      OCT   1   8.427  -3.863   1.614
  125    H31  OCA 101           HB1      OCT   1  10.630  -3.798   2.589
  126    H32  OCA 101           HB2      OCT   1  10.540  -2.045   2.762
  127    H41  OCA 101           HC1      OCT   1  10.127  -3.232   4.883
  128    H42  OCA 101           HC2      OCT   1   8.752  -2.254   4.370
  129    H51  OCA 101           HD1      OCT   1   8.354  -4.783   3.231
  130    H52  OCA 101           HD2      OCT   1   8.885  -5.079   4.888
  131    H61  OCA 101           HE1      OCT   1   7.121  -3.104   5.330
  132    H62  OCA 101           HE2      OCT   1   6.407  -3.813   3.881
  133    H71  OCA 101           HF1      OCT   1   6.422  -6.020   4.985
  134    H72  OCA 101           HF2      OCT   1   5.447  -4.833   5.859
  135    H81  OCA 101           HG1      OCT   1   7.318  -6.438   7.000
  136    H82  OCA 101           HG2      OCT   1   6.769  -4.901   7.669
  137    H83  OCA 101           HG3      OCT   1   8.247  -4.967   6.710
  Start of MODEL    8
    1    HA   PRO   2           HA       PRO   2   8.571  -1.334   2.196
    2    HB2  PRO   2           HB2      PRO   2   9.498   0.914   1.052
    3    HB3  PRO   2           HB1      PRO   2  10.569  -0.408   1.528
    4    HG2  PRO   2           HG2      PRO   2   9.524   0.303  -1.177
    5    HG3  PRO   2           HG1      PRO   2  11.137  -0.264  -0.711
    6    HD2  PRO   2           HD2      PRO   2   9.188  -1.864  -1.806
    7    HD3  PRO   2           HD1      PRO   2  10.518  -2.458  -0.794
    8    H    CYS   3           HN       CYS   3   6.959  -1.146  -0.811
    9    HA   CYS   3           HA       CYS   3   5.014   0.717   0.383
   10    HB2  CYS   3           HB2      CYS   3   5.856   1.409  -1.846
   11    HB3  CYS   3           HB1      CYS   3   5.295  -0.119  -2.517
   12    H    LYS   4           HN       LYS   4   3.396  -0.335   1.371
   13    HA   LYS   4           HA       LYS   4   2.776  -3.056   0.437
   14    HB2  LYS   4           HB2      LYS   4   3.714  -3.036   2.677
   15    HB3  LYS   4           HB1      LYS   4   2.539  -1.840   3.194
   16    HG2  LYS   4           HG2      LYS   4   2.040  -4.132   3.978
   17    HG3  LYS   4           HG1      LYS   4   0.747  -3.421   3.010
   18    HD2  LYS   4           HD2      LYS   4   1.124  -5.762   2.414
   19    HD3  LYS   4           HD1      LYS   4   1.490  -4.689   1.064
   20    HE2  LYS   4           HE2      LYS   4   3.889  -4.843   1.633
   21    HE3  LYS   4           HE1      LYS   4   3.489  -5.978   2.923
   22    HZ1  LYS   4           HZ1      LYS   4   2.689  -7.543   1.331
   23    HZ2  LYS   4           HZ2      LYS   4   4.226  -7.040   0.826
   24    HZ3  LYS   4           HZ3      LYS   4   2.847  -6.434   0.058
   25    H    ASN   5           HN       ASN   5   0.888  -3.376  -0.449
   26    HA   ASN   5           HA       ASN   5  -1.305  -1.509   0.164
   27    HB2  ASN   5           HB2      ASN   5  -1.077  -3.431  -2.165
   28    HB3  ASN   5           HB1      ASN   5  -2.305  -2.192  -1.945
   29   HD21  ASN   5          HD21      ASN   5  -1.777  -0.035  -2.330
   30   HD22  ASN   5          HD22      ASN   5  -0.354   0.401  -3.203
   31    HA   O6H   6           HA       MSA   6  -2.611  -5.196   2.294
   32    HB1  O6H   6           HB1      MSA   6  -4.339  -4.686   3.979
   33    HB2  O6H   6           HB2      MSA   6  -4.436  -3.040   3.366
   34   HF11  O6H   6          HF11      MSA   6  -3.684  -1.367   3.107
   35   HF12  O6H   6          HF12      MSA   6  -2.832  -0.142   3.955
   36   HF13  O6H   6          HF13      MSA   6  -4.217  -0.869   4.661
   37   HF23  O6H   6          HF23      MSA   6  -2.092  -6.126   3.752
   38   HF22  O6H   6          HF22      MSA   6  -2.991  -6.257   5.208
   39   HF21  O6H   6          HF21      MSA   6  -1.292  -6.500   5.226
   40    HE1  O6H   6           HE1      MSA   6  -1.295  -0.682   5.782
   41    HE2  O6H   6           HE2      MSA   6  -0.216  -4.761   6.393
   42    HH2  O6H   6           HH2      MSA   6   1.037  -3.075   7.468
   43    HH3  O6H   6           HH3      MSA   6   0.082  -1.741   7.981
   44    HH1  O6H   6           HH1      MSA   6   1.145  -1.571   6.643
   45    HN   O6H   6           HN       MSA   6  -2.569  -2.411   1.789
   46    H    PHE   7           HN       PHE   7  -4.788  -3.036   0.579
   47    HA   PHE   7           HA       PHE   7  -6.670  -5.276   0.239
   48    HB2  PHE   7           HB2      PHE   7  -7.405  -2.416  -0.298
   49    HB3  PHE   7           HB1      PHE   7  -8.444  -3.761   0.158
   50    HD1  PHE   7           HD1      PHE   7  -6.984  -0.822   1.278
   51    HD2  PHE   7           HD2      PHE   7  -7.845  -4.788   2.557
   52    HE1  PHE   7           HE1      PHE   7  -6.865  -0.086   3.619
   53    HE2  PHE   7           HE2      PHE   7  -7.729  -4.058   4.905
   54    HZ   PHE   7           HZ       PHE   7  -7.230  -1.704   5.437
   55    H    DTR   8           HN       DTR   8  -4.557  -3.142  -1.394
   56    HA   DTR   8           HA       DTR   8  -5.645  -3.998  -3.983
   57    HB2  DTR   8           HB2      DTR   8  -2.849  -4.187  -2.975
   58    HB3  DTR   8           HB1      DTR   8  -3.850  -5.405  -3.760
   59    HD1  DTR   8           HD1      DTR   8  -0.982  -3.362  -4.471
   60    HE1  DTR   8           HE1      DTR   8  -0.652  -2.973  -6.990
   61    HZ2  DTR   8           HZ2      DTR   8  -2.189  -3.212  -9.350
   62    HH2  DTR   8           HH2      DTR   8  -4.387  -3.996 -10.117
   63    HZ3  DTR   8           HZ3      DTR   8  -6.053  -4.809  -8.530
   64    HE3  DTR   8           HE3      DTR   8  -5.568  -4.903  -6.121
   65    H    LYS   9           HN       LYS   9  -6.283  -2.156  -5.112
   66    HA   LYS   9           HA       LYS   9  -4.312  -0.033  -5.434
   67    HB2  LYS   9           HB2      LYS   9  -6.889  -0.677  -6.877
   68    HB3  LYS   9           HB1      LYS   9  -5.941   0.758  -7.206
   69    HG2  LYS   9           HG2      LYS   9  -4.634  -1.899  -7.379
   70    HG3  LYS   9           HG1      LYS   9  -5.686  -1.349  -8.685
   71    HD2  LYS   9           HD2      LYS   9  -3.506  -0.669  -9.296
   72    HD3  LYS   9           HD1      LYS   9  -4.306   0.787  -8.699
   73    HE2  LYS   9           HE2      LYS   9  -3.236   0.363  -6.490
   74    HE3  LYS   9           HE1      LYS   9  -2.339  -0.943  -7.227
   75    HZ1  LYS   9           HZ1      LYS   9  -1.539   0.803  -8.867
   76    HZ2  LYS   9           HZ2      LYS   9  -0.902   0.859  -7.298
   77    HZ3  LYS   9           HZ3      LYS   9  -2.118   1.951  -7.757
   78    H    THR  10           HN       THR  10  -6.715  -0.574  -3.301
   79    HA   THR  10           HA       THR  10  -8.045   1.974  -3.361
   80    HB   THR  10           HB       THR  10  -8.052  -0.052  -1.112
   81    HG1  THR  10           HG1      THR  10 -10.199  -0.488  -2.370
   82   HG21  THR  10          HG21      THR  10 -10.261   0.909  -0.627
   83   HG22  THR  10          HG22      THR  10 -10.048   2.058  -1.946
   84   HG23  THR  10          HG23      THR  10  -8.993   2.131  -0.535
   85    H    PHE  11           HN       PHE  11  -5.437   0.505  -1.491
   86    HA   PHE  11           HA       PHE  11  -5.043   3.074  -0.119
   87    HB2  PHE  11           HB2      PHE  11  -5.712   1.251   1.393
   88    HB3  PHE  11           HB1      PHE  11  -4.315   0.316   0.871
   89    HD1  PHE  11           HD1      PHE  11  -2.049   0.987   1.537
   90    HD2  PHE  11           HD2      PHE  11  -5.489   3.076   2.928
   91    HE1  PHE  11           HE1      PHE  11  -0.696   2.029   3.308
   92    HE2  PHE  11           HE2      PHE  11  -4.139   4.124   4.698
   93    HZ   PHE  11           HZ       PHE  11  -1.740   3.600   4.892
   94    H    THR  12           HN       THR  12  -3.127   4.056  -1.271
   95    HA   THR  12           HA       THR  12  -0.902   2.180  -1.653
   96    HB   THR  12           HB       THR  12  -1.814   4.439  -3.433
   97    HG1  THR  12           HG1      THR  12  -1.876   2.713  -4.962
   98   HG21  THR  12          HG21      THR  12   0.601   4.599  -3.267
   99   HG22  THR  12          HG22      THR  12   0.163   3.927  -4.836
  100   HG23  THR  12          HG23      THR  12   0.770   2.872  -3.562
  101    H    SER  13           HN       SER  13   0.520   2.629  -0.111
  102    HA   SER  13           HA       SER  13   1.472   5.405   0.044
  103    HB2  SER  13           HB2      SER  13   1.339   3.457   2.363
  104    HB3  SER  13           HB1      SER  13   1.943   5.114   2.424
  105    HG   SER  13           HG       SER  13  -0.521   5.087   1.365
  106    H    CYS  14           HN       CYS  14   3.412   5.368  -0.988
  107    HA   CYS  14           HA       CYS  14   5.179   3.060  -0.483
  108    HB2  CYS  14           HB2      CYS  14   5.242   4.890  -2.890
  109    HB3  CYS  14           HB1      CYS  14   6.153   3.404  -2.665
  110    H    LYS  15           HN       LYS  15   6.782   3.576   0.857
  111    HA   LYS  15           HA       LYS  15   7.772   6.334   0.876
  112    HB2  LYS  15           HB2      LYS  15   8.945   5.547   3.014
  113    HB3  LYS  15           HB1      LYS  15   7.198   5.732   3.070
  114    HG2  LYS  15           HG2      LYS  15   6.826   3.445   3.127
  115    HG3  LYS  15           HG1      LYS  15   8.415   3.072   2.455
  116    HD2  LYS  15           HD2      LYS  15   8.256   4.454   5.091
  117    HD3  LYS  15           HD1      LYS  15   7.896   2.728   5.013
  118    HE2  LYS  15           HE2      LYS  15  10.251   3.154   5.546
  119    HE3  LYS  15           HE1      LYS  15  10.062   2.287   4.025
  120    HZ1  LYS  15           HZ1      LYS  15  11.734   4.052   3.912
  121    HZ2  LYS  15           HZ2      LYS  15  10.551   5.211   4.262
  122    HZ3  LYS  15           HZ3      LYS  15  10.466   4.319   2.819
  123    H21  OCA 101           HA1      OCT   1   6.398  -4.005   1.491
  124    H22  OCA 101           HA2      OCT   1   6.925  -2.372   1.894
  125    H31  OCA 101           HB1      OCT   1   9.104  -3.924   2.559
  126    H32  OCA 101           HB2      OCT   1   7.904  -3.277   3.681
  127    H41  OCA 101           HC1      OCT   1   6.915  -5.673   2.441
  128    H42  OCA 101           HC2      OCT   1   8.494  -5.975   3.169
  129    H51  OCA 101           HD1      OCT   1   6.544  -4.430   4.778
  130    H52  OCA 101           HD2      OCT   1   6.202  -6.145   4.538
  131    H61  OCA 101           HE1      OCT   1   8.802  -6.294   5.178
  132    H62  OCA 101           HE2      OCT   1   8.362  -4.835   6.068
  133    H71  OCA 101           HF1      OCT   1   6.520  -6.086   7.146
  134    H72  OCA 101           HF2      OCT   1   8.108  -6.777   7.494
  135    H81  OCA 101           HG1      OCT   1   7.729  -8.457   5.739
  136    H82  OCA 101           HG2      OCT   1   6.116  -7.795   5.481
  137    H83  OCA 101           HG3      OCT   1   6.527  -8.538   7.026
  Start of MODEL    9
    1    HA   PRO   2           HA       PRO   2   8.868  -0.763   1.742
    2    HB2  PRO   2           HB2      PRO   2   9.080   1.674   0.691
    3    HB3  PRO   2           HB1      PRO   2  10.519   0.687   0.980
    4    HG2  PRO   2           HG2      PRO   2   9.058   1.208  -1.573
    5    HG3  PRO   2           HG1      PRO   2  10.803   1.109  -1.281
    6    HD2  PRO   2           HD2      PRO   2   9.229  -0.940  -2.303
    7    HD3  PRO   2           HD1      PRO   2  10.821  -1.155  -1.549
    8    H    CYS   3           HN       CYS   3   7.067  -1.415  -0.946
    9    HA   CYS   3           HA       CYS   3   4.880   0.389  -0.152
   10    HB2  CYS   3           HB2      CYS   3   5.124  -1.186  -2.723
   11    HB3  CYS   3           HB1      CYS   3   3.966   0.090  -2.361
   12    H    LYS   4           HN       LYS   4   3.550  -0.604   1.247
   13    HA   LYS   4           HA       LYS   4   2.820  -3.402   0.689
   14    HB2  LYS   4           HB2      LYS   4   3.868  -3.148   2.888
   15    HB3  LYS   4           HB1      LYS   4   2.713  -1.901   3.315
   16    HG2  LYS   4           HG2      LYS   4   1.945  -3.804   4.410
   17    HG3  LYS   4           HG1      LYS   4   0.920  -3.687   2.983
   18    HD2  LYS   4           HD2      LYS   4   3.384  -5.419   3.101
   19    HD3  LYS   4           HD1      LYS   4   1.788  -5.999   3.570
   20    HE2  LYS   4           HE2      LYS   4   0.971  -5.428   1.297
   21    HE3  LYS   4           HE1      LYS   4   2.617  -4.977   0.854
   22    HZ1  LYS   4           HZ1      LYS   4   1.578  -7.672   1.536
   23    HZ2  LYS   4           HZ2      LYS   4   3.237  -7.322   1.541
   24    HZ3  LYS   4           HZ3      LYS   4   2.343  -7.166   0.107
   25    H    ASN   5           HN       ASN   5   0.934  -3.530  -0.297
   26    HA   ASN   5           HA       ASN   5  -1.116  -1.536   0.366
   27    HB2  ASN   5           HB2      ASN   5  -0.965  -3.333  -2.065
   28    HB3  ASN   5           HB1      ASN   5  -2.129  -2.042  -1.787
   29   HD21  ASN   5          HD21      ASN   5  -0.128  -2.488  -3.915
   30   HD22  ASN   5          HD22      ASN   5   0.829  -1.052  -3.957
   31    HA   O6H   6           HA       MSA   6  -2.651  -5.177   2.371
   32    HB1  O6H   6           HB1      MSA   6  -4.281  -4.633   4.101
   33    HB2  O6H   6           HB2      MSA   6  -4.413  -2.991   3.481
   34   HF11  O6H   6          HF11      MSA   6  -4.054  -0.700   4.709
   35   HF12  O6H   6          HF12      MSA   6  -3.690  -1.358   3.166
   36   HF13  O6H   6          HF13      MSA   6  -2.706  -0.113   3.824
   37   HF23  O6H   6          HF23      MSA   6  -1.347  -6.247   4.226
   38   HF22  O6H   6          HF22      MSA   6  -3.015  -6.032   4.568
   39   HF21  O6H   6          HF21      MSA   6  -1.917  -6.384   5.840
   40    HE1  O6H   6           HE1      MSA   6  -1.150  -0.586   5.703
   41    HE2  O6H   6           HE2      MSA   6  -0.126  -4.660   6.446
   42    HH2  O6H   6           HH2      MSA   6   1.171  -2.939   7.447
   43    HH3  O6H   6           HH3      MSA   6   1.305  -1.495   6.524
   44    HH1  O6H   6           HH1      MSA   6   0.263  -1.548   7.888
   45    HN   O6H   6           HN       MSA   6  -2.484  -2.394   1.914
   46    H    PHE   7           HN       PHE   7  -4.699  -2.896   0.673
   47    HA   PHE   7           HA       PHE   7  -6.740  -4.995   0.399
   48    HB2  PHE   7           HB2      PHE   7  -7.267  -2.074  -0.093
   49    HB3  PHE   7           HB1      PHE   7  -8.408  -3.349   0.318
   50    HD1  PHE   7           HD1      PHE   7  -6.954  -0.519   1.531
   51    HD2  PHE   7           HD2      PHE   7  -7.674  -4.553   2.679
   52    HE1  PHE   7           HE1      PHE   7  -6.763   0.125   3.893
   53    HE2  PHE   7           HE2      PHE   7  -7.481  -3.916   5.048
   54    HZ   PHE   7           HZ       PHE   7  -7.026  -1.576   5.657
   55    H    DTR   8           HN       DTR   8  -4.515  -3.070  -1.383
   56    HA   DTR   8           HA       DTR   8  -5.901  -3.843  -3.856
   57    HB2  DTR   8           HB2      DTR   8  -2.931  -3.682  -3.450
   58    HB3  DTR   8           HB1      DTR   8  -3.905  -5.141  -3.653
   59    HD1  DTR   8           HD1      DTR   8  -4.911  -5.615  -6.104
   60    HE1  DTR   8           HE1      DTR   8  -4.247  -4.752  -8.440
   61    HZ2  DTR   8           HZ2      DTR   8  -2.687  -2.668  -9.524
   62    HH2  DTR   8           HH2      DTR   8  -1.250  -0.811  -8.817
   63    HZ3  DTR   8           HZ3      DTR   8  -0.883  -0.331  -6.453
   64    HE3  DTR   8           HE3      DTR   8  -1.929  -1.708  -4.701
   65    H    LYS   9           HN       LYS   9  -6.716  -2.026  -4.903
   66    HA   LYS   9           HA       LYS   9  -4.722  -0.015  -5.575
   67    HB2  LYS   9           HB2      LYS   9  -5.889  -1.169  -7.375
   68    HB3  LYS   9           HB1      LYS   9  -7.436  -0.677  -6.735
   69    HG2  LYS   9           HG2      LYS   9  -7.134   0.764  -8.503
   70    HG3  LYS   9           HG1      LYS   9  -6.575   1.727  -7.137
   71    HD2  LYS   9           HD2      LYS   9  -4.696   0.087  -8.814
   72    HD3  LYS   9           HD1      LYS   9  -5.136   1.738  -9.243
   73    HE2  LYS   9           HE2      LYS   9  -3.835   0.855  -6.670
   74    HE3  LYS   9           HE1      LYS   9  -3.030   1.666  -8.013
   75    HZ1  LYS   9           HZ1      LYS   9  -4.710   3.513  -7.643
   76    HZ2  LYS   9           HZ2      LYS   9  -3.496   3.344  -6.474
   77    HZ3  LYS   9           HZ3      LYS   9  -5.064   2.766  -6.159
   78    H    THR  10           HN       THR  10  -7.138  -0.388  -3.339
   79    HA   THR  10           HA       THR  10  -8.156   2.295  -3.320
   80    HB   THR  10           HB       THR  10  -8.260   0.418  -0.976
   81    HG1  THR  10           HG1      THR  10 -10.004   0.329  -3.242
   82   HG21  THR  10          HG21      THR  10 -10.468   1.445  -0.664
   83   HG22  THR  10          HG22      THR  10 -10.215   2.424  -2.108
   84   HG23  THR  10          HG23      THR  10  -9.191   2.660  -0.692
   85    H    PHE  11           HN       PHE  11  -5.506   0.583  -1.770
   86    HA   PHE  11           HA       PHE  11  -4.760   3.074  -0.399
   87    HB2  PHE  11           HB2      PHE  11  -5.680   1.385   1.172
   88    HB3  PHE  11           HB1      PHE  11  -4.382   0.294   0.706
   89    HD1  PHE  11           HD1      PHE  11  -2.045   0.820   1.312
   90    HD2  PHE  11           HD2      PHE  11  -5.308   3.188   2.677
   91    HE1  PHE  11           HE1      PHE  11  -0.602   1.802   3.042
   92    HE2  PHE  11           HE2      PHE  11  -3.867   4.174   4.412
   93    HZ   PHE  11           HZ       PHE  11  -1.513   3.484   4.595
   94    H    THR  12           HN       THR  12  -2.777   3.695  -1.688
   95    HA   THR  12           HA       THR  12  -0.769   1.562  -1.840
   96    HB   THR  12           HB       THR  12   0.029   2.661  -3.961
   97    HG1  THR  12           HG1      THR  12  -1.220   4.648  -3.498
   98   HG21  THR  12          HG21      THR  12  -1.343   0.611  -4.007
   99   HG22  THR  12          HG22      THR  12  -1.654   1.647  -5.398
  100   HG23  THR  12          HG23      THR  12  -2.800   1.603  -4.059
  101    H    SER  13           HN       SER  13   0.824   2.122  -0.448
  102    HA   SER  13           HA       SER  13   1.596   4.955  -0.352
  103    HB2  SER  13           HB2      SER  13   1.313   3.113   2.027
  104    HB3  SER  13           HB1      SER  13   1.913   4.772   2.080
  105    HG   SER  13           HG       SER  13  -0.475   4.565   0.787
  106    H    CYS  14           HN       CYS  14   3.662   5.118  -1.067
  107    HA   CYS  14           HA       CYS  14   5.591   3.091  -0.141
  108    HB2  CYS  14           HB2      CYS  14   5.765   4.846  -2.604
  109    HB3  CYS  14           HB1      CYS  14   6.931   3.619  -2.117
  110    H    LYS  15           HN       LYS  15   6.711   3.905   1.528
  111    HA   LYS  15           HA       LYS  15   7.945   6.515   1.245
  112    HB2  LYS  15           HB2      LYS  15   7.196   7.128   3.601
  113    HB3  LYS  15           HB1      LYS  15   5.988   7.243   2.331
  114    HG2  LYS  15           HG2      LYS  15   4.995   5.154   3.034
  115    HG3  LYS  15           HG1      LYS  15   6.259   4.931   4.245
  116    HD2  LYS  15           HD2      LYS  15   4.245   7.180   4.177
  117    HD3  LYS  15           HD1      LYS  15   4.199   5.783   5.254
  118    HE2  LYS  15           HE2      LYS  15   6.363   6.473   6.202
  119    HE3  LYS  15           HE1      LYS  15   6.352   7.892   5.157
  120    HZ1  LYS  15           HZ1      LYS  15   4.462   7.271   7.359
  121    HZ2  LYS  15           HZ2      LYS  15   4.235   8.542   6.257
  122    HZ3  LYS  15           HZ3      LYS  15   5.583   8.542   7.287
  123    H21  OCA 101           HA1      OCT   1   7.723  -2.297   1.520
  124    H22  OCA 101           HA2      OCT   1   7.844  -4.018   1.163
  125    H31  OCA 101           HB1      OCT   1  10.357  -2.850   2.076
  126    H32  OCA 101           HB2      OCT   1   9.527  -4.313   2.609
  127    H41  OCA 101           HC1      OCT   1   9.685  -2.719   4.434
  128    H42  OCA 101           HC2      OCT   1   8.891  -1.486   3.452
  129    H51  OCA 101           HD1      OCT   1   6.836  -2.385   3.747
  130    H52  OCA 101           HD2      OCT   1   7.441  -4.043   3.752
  131    H61  OCA 101           HE1      OCT   1   8.148  -2.292   6.048
  132    H62  OCA 101           HE2      OCT   1   6.491  -2.891   5.943
  133    H71  OCA 101           HF1      OCT   1   8.996  -4.579   5.941
  134    H72  OCA 101           HF2      OCT   1   7.345  -5.192   5.802
  135    H81  OCA 101           HG1      OCT   1   6.864  -4.779   8.002
  136    H82  OCA 101           HG2      OCT   1   8.032  -3.463   8.124
  137    H83  OCA 101           HG3      OCT   1   8.586  -5.138   8.119
  Start of MODEL   10
    1    HA   PRO   2           HA       PRO   2   8.970  -0.177   1.642
    2    HB2  PRO   2           HB2      PRO   2   9.384   2.006   0.154
    3    HB3  PRO   2           HB1      PRO   2  10.731   1.040   0.771
    4    HG2  PRO   2           HG2      PRO   2   9.539   1.102  -1.968
    5    HG3  PRO   2           HG1      PRO   2  11.240   0.981  -1.488
    6    HD2  PRO   2           HD2      PRO   2   9.643  -1.155  -2.249
    7    HD3  PRO   2           HD1      PRO   2  11.134  -1.286  -1.297
    8    H    CYS   3           HN       CYS   3   7.292  -1.147  -1.077
    9    HA   CYS   3           HA       CYS   3   5.190   0.871  -0.671
   10    HB2  CYS   3           HB2      CYS   3   5.497  -1.017  -3.011
   11    HB3  CYS   3           HB1      CYS   3   4.361   0.317  -2.878
   12    H    LYS   4           HN       LYS   4   3.497   0.207   0.509
   13    HA   LYS   4           HA       LYS   4   2.904  -2.681   0.613
   14    HB2  LYS   4           HB2      LYS   4   3.905  -1.652   2.704
   15    HB3  LYS   4           HB1      LYS   4   2.455  -0.670   2.822
   16    HG2  LYS   4           HG2      LYS   4   1.929  -2.371   4.249
   17    HG3  LYS   4           HG1      LYS   4   1.245  -2.994   2.749
   18    HD2  LYS   4           HD2      LYS   4   4.054  -3.664   3.541
   19    HD3  LYS   4           HD1      LYS   4   2.693  -4.553   4.220
   20    HE2  LYS   4           HE2      LYS   4   3.196  -4.225   1.268
   21    HE3  LYS   4           HE1      LYS   4   3.736  -5.611   2.212
   22    HZ1  LYS   4           HZ1      LYS   4   1.684  -6.169   1.167
   23    HZ2  LYS   4           HZ2      LYS   4   0.935  -4.767   1.741
   24    HZ3  LYS   4           HZ3      LYS   4   1.379  -5.985   2.828
   25    H    ASN   5           HN       ASN   5   1.039  -3.035  -0.464
   26    HA   ASN   5           HA       ASN   5  -1.130  -1.102  -0.023
   27    HB2  ASN   5           HB2      ASN   5  -2.226  -2.419  -1.976
   28    HB3  ASN   5           HB1      ASN   5  -0.957  -1.255  -2.325
   29   HD21  ASN   5          HD21      ASN   5   0.987  -1.950  -3.102
   30   HD22  ASN   5          HD22      ASN   5   1.270  -3.572  -3.626
   31    HA   O6H   6           HA       MSA   6  -2.483  -4.436   2.577
   32    HB1  O6H   6           HB1      MSA   6  -4.171  -3.619   4.192
   33    HB2  O6H   6           HB2      MSA   6  -4.197  -2.072   3.351
   34   HF11  O6H   6          HF11      MSA   6  -2.779  -5.079   4.587
   35   HF12  O6H   6          HF12      MSA   6  -2.861  -4.926   6.294
   36   HF13  O6H   6          HF13      MSA   6  -1.398  -5.425   5.545
   37   HF23  O6H   6          HF23      MSA   6  -3.200  -0.640   2.642
   38   HF22  O6H   6          HF22      MSA   6  -2.010   0.544   3.005
   39   HF21  O6H   6          HF21      MSA   6  -3.443   0.448   3.949
   40    HE1  O6H   6           HE1      MSA   6  -0.245  -3.535   6.795
   41    HE2  O6H   6           HE2      MSA   6  -0.650   0.362   5.105
   42    HH2  O6H   6           HH2      MSA   6   0.951  -1.643   7.777
   43    HH3  O6H   6           HH3      MSA   6   0.684  -0.039   7.223
   44    HH1  O6H   6           HH1      MSA   6   1.754  -1.075   6.370
   45    HN   O6H   6           HN       MSA   6  -2.395  -1.757   1.695
   46    H    PHE   7           HN       PHE   7  -4.667  -2.481   0.624
   47    HA   PHE   7           HA       PHE   7  -6.614  -4.693   0.685
   48    HB2  PHE   7           HB2      PHE   7  -7.253  -1.815   0.033
   49    HB3  PHE   7           HB1      PHE   7  -8.374  -3.109   0.444
   50    HD1  PHE   7           HD1      PHE   7  -6.481  -0.383   1.670
   51    HD2  PHE   7           HD2      PHE   7  -8.158  -4.123   2.808
   52    HE1  PHE   7           HE1      PHE   7  -6.333   0.279   4.033
   53    HE2  PHE   7           HE2      PHE   7  -8.019  -3.469   5.178
   54    HZ   PHE   7           HZ       PHE   7  -7.103  -1.265   5.791
   55    H    DTR   8           HN       DTR   8  -4.594  -2.818  -1.354
   56    HA   DTR   8           HA       DTR   8  -5.993  -3.872  -3.721
   57    HB2  DTR   8           HB2      DTR   8  -3.027  -3.938  -3.249
   58    HB3  DTR   8           HB1      DTR   8  -4.127  -5.315  -3.257
   59    HD1  DTR   8           HD1      DTR   8  -5.167  -6.027  -5.670
   60    HE1  DTR   8           HE1      DTR   8  -4.265  -5.694  -8.059
   61    HZ2  DTR   8           HZ2      DTR   8  -2.345  -4.088  -9.361
   62    HH2  DTR   8           HH2      DTR   8  -0.683  -2.348  -8.870
   63    HZ3  DTR   8           HZ3      DTR   8  -0.368  -1.511  -6.599
   64    HE3  DTR   8           HE3      DTR   8  -1.696  -2.387  -4.723
   65    H    LYS   9           HN       LYS   9  -6.508  -2.182  -5.121
   66    HA   LYS   9           HA       LYS   9  -4.433  -0.225  -5.664
   67    HB2  LYS   9           HB2      LYS   9  -7.088  -0.610  -7.057
   68    HB3  LYS   9           HB1      LYS   9  -5.733   0.357  -7.625
   69    HG2  LYS   9           HG2      LYS   9  -4.381  -1.682  -7.819
   70    HG3  LYS   9           HG1      LYS   9  -5.784  -2.634  -7.321
   71    HD2  LYS   9           HD2      LYS   9  -7.030  -1.815  -9.259
   72    HD3  LYS   9           HD1      LYS   9  -5.639  -0.850  -9.752
   73    HE2  LYS   9           HE2      LYS   9  -4.323  -2.907 -10.008
   74    HE3  LYS   9           HE1      LYS   9  -5.731  -3.859  -9.539
   75    HZ1  LYS   9           HZ1      LYS   9  -6.902  -3.012 -11.478
   76    HZ2  LYS   9           HZ2      LYS   9  -5.463  -3.790 -11.938
   77    HZ3  LYS   9           HZ3      LYS   9  -5.545  -2.098 -11.924
   78    H    THR  10           HN       THR  10  -7.094  -0.412  -3.660
   79    HA   THR  10           HA       THR  10  -7.988   2.306  -3.939
   80    HB   THR  10           HB       THR  10  -8.532   0.437  -1.629
   81    HG1  THR  10           HG1      THR  10 -10.573   0.365  -3.248
   82   HG21  THR  10          HG21      THR  10 -10.097   2.748  -2.792
   83   HG22  THR  10          HG22      THR  10  -9.207   2.758  -1.267
   84   HG23  THR  10          HG23      THR  10 -10.621   1.721  -1.458
   85    H    PHE  11           HN       PHE  11  -5.937   0.494  -1.677
   86    HA   PHE  11           HA       PHE  11  -4.922   3.075  -0.708
   87    HB2  PHE  11           HB2      PHE  11  -6.413   1.775   0.922
   88    HB3  PHE  11           HB1      PHE  11  -5.084   0.629   1.034
   89    HD1  PHE  11           HD1      PHE  11  -2.771   2.553   0.973
   90    HD2  PHE  11           HD2      PHE  11  -6.476   2.664   3.066
   91    HE1  PHE  11           HE1      PHE  11  -1.736   3.930   2.725
   92    HE2  PHE  11           HE2      PHE  11  -5.445   4.048   4.820
   93    HZ   PHE  11           HZ       PHE  11  -3.072   4.682   4.650
   94    H    THR  12           HN       THR  12  -2.738   3.018  -1.821
   95    HA   THR  12           HA       THR  12  -1.137   0.792  -0.807
   96    HB   THR  12           HB       THR  12  -1.428   0.452  -3.208
   97    HG1  THR  12           HG1      THR  12   1.172   1.270  -3.354
   98   HG21  THR  12          HG21      THR  12  -0.498   2.041  -4.840
   99   HG22  THR  12          HG22      THR  12  -0.185   3.186  -3.536
  100   HG23  THR  12          HG23      THR  12  -1.842   2.738  -3.936
  101    H    SER  13           HN       SER  13   0.366   1.478   0.550
  102    HA   SER  13           HA       SER  13   1.181   4.296   0.400
  103    HB2  SER  13           HB2      SER  13   1.782   3.991   2.834
  104    HB3  SER  13           HB1      SER  13   0.062   3.864   2.473
  105    HG   SER  13           HG       SER  13   1.582   1.524   2.424
  106    H    CYS  14           HN       CYS  14   3.251   4.668  -0.232
  107    HA   CYS  14           HA       CYS  14   5.230   2.552   0.268
  108    HB2  CYS  14           HB2      CYS  14   4.482   2.534  -2.123
  109    HB3  CYS  14           HB1      CYS  14   5.060   4.191  -2.273
  110    H    LYS  15           HN       LYS  15   6.969   3.252   1.281
  111    HA   LYS  15           HA       LYS  15   7.214   5.881   2.221
  112    HB2  LYS  15           HB2      LYS  15   8.222   3.970   3.385
  113    HB3  LYS  15           HB1      LYS  15   9.341   3.737   2.045
  114    HG2  LYS  15           HG2      LYS  15  10.497   4.869   3.799
  115    HG3  LYS  15           HG1      LYS  15  10.244   6.013   2.483
  116    HD2  LYS  15           HD2      LYS  15   8.070   6.604   3.830
  117    HD3  LYS  15           HD1      LYS  15   8.972   5.908   5.178
  118    HE2  LYS  15           HE2      LYS  15   9.408   8.236   5.203
  119    HE3  LYS  15           HE1      LYS  15  10.859   7.460   4.571
  120    HZ1  LYS  15           HZ1      LYS  15  10.133   8.018   2.328
  121    HZ2  LYS  15           HZ2      LYS  15  10.274   9.415   3.275
  122    HZ3  LYS  15           HZ3      LYS  15   8.742   8.768   2.942
  123    H21  OCA 101           HA1      OCT   1   7.656  -3.443   1.479
  124    H22  OCA 101           HA2      OCT   1   7.590  -1.682   1.483
  125    H31  OCA 101           HB1      OCT   1   9.245  -3.526   3.099
  126    H32  OCA 101           HB2      OCT   1  10.002  -2.017   2.581
  127    H41  OCA 101           HC1      OCT   1   7.757  -0.961   3.438
  128    H42  OCA 101           HC2      OCT   1   7.663  -2.450   4.380
  129    H51  OCA 101           HD1      OCT   1   8.828  -1.204   5.872
  130    H52  OCA 101           HD2      OCT   1  10.192  -1.777   4.910
  131    H61  OCA 101           HE1      OCT   1   8.911   0.667   3.906
  132    H62  OCA 101           HE2      OCT   1   9.694   0.831   5.480
  133    H71  OCA 101           HF1      OCT   1  11.770  -0.081   4.536
  134    H72  OCA 101           HF2      OCT   1  10.982  -0.218   2.959
  135    H81  OCA 101           HG1      OCT   1  11.315   2.370   4.456
  136    H82  OCA 101           HG2      OCT   1  10.744   2.153   2.800
  137    H83  OCA 101           HG3      OCT   1  12.423   1.793   3.210
  Start of MODEL   11
    1    HA   PRO   2           HA       PRO   2   8.989   0.276   1.240
    2    HB2  PRO   2           HB2      PRO   2   9.112   1.835  -0.909
    3    HB3  PRO   2           HB1      PRO   2  10.552   1.002  -0.312
    4    HG2  PRO   2           HG2      PRO   2   8.831   0.365  -2.655
    5    HG3  PRO   2           HG1      PRO   2  10.581   0.169  -2.459
    6    HD2  PRO   2           HD2      PRO   2   8.620  -1.836  -2.165
    7    HD3  PRO   2           HD1      PRO   2  10.327  -1.951  -1.695
    8    H    CYS   3           HN       CYS   3   6.907  -1.302  -0.949
    9    HA   CYS   3           HA       CYS   3   4.806   0.689  -0.411
   10    HB2  CYS   3           HB2      CYS   3   5.116  -1.075  -2.847
   11    HB3  CYS   3           HB1      CYS   3   3.749  -0.012  -2.535
   12    H    LYS   4           HN       LYS   4   3.241  -0.074   0.877
   13    HA   LYS   4           HA       LYS   4   2.766  -2.984   0.877
   14    HB2  LYS   4           HB2      LYS   4   3.776  -2.046   3.001
   15    HB3  LYS   4           HB1      LYS   4   2.299  -1.113   3.208
   16    HG2  LYS   4           HG2      LYS   4   2.240  -3.114   4.559
   17    HG3  LYS   4           HG1      LYS   4   1.003  -3.179   3.303
   18    HD2  LYS   4           HD2      LYS   4   2.431  -4.624   1.954
   19    HD3  LYS   4           HD1      LYS   4   3.698  -4.533   3.180
   20    HE2  LYS   4           HE2      LYS   4   2.176  -5.569   4.802
   21    HE3  LYS   4           HE1      LYS   4   0.942  -5.693   3.551
   22    HZ1  LYS   4           HZ1      LYS   4   2.197  -7.764   3.907
   23    HZ2  LYS   4           HZ2      LYS   4   3.614  -6.985   3.394
   24    HZ3  LYS   4           HZ3      LYS   4   2.319  -7.192   2.321
   25    H    ASN   5           HN       ASN   5   0.918  -3.367  -0.174
   26    HA   ASN   5           HA       ASN   5  -1.317  -1.498   0.257
   27    HB2  ASN   5           HB2      ASN   5  -1.028  -3.610  -1.893
   28    HB3  ASN   5           HB1      ASN   5  -2.287  -2.386  -1.787
   29   HD21  ASN   5          HD21      ASN   5  -1.829  -0.277  -2.393
   30   HD22  ASN   5          HD22      ASN   5  -0.390   0.133  -3.261
   31    HA   O6H   6           HA       MSA   6  -2.724  -5.015   2.633
   32    HB1  O6H   6           HB1      MSA   6  -4.388  -4.328   4.282
   33    HB2  O6H   6           HB2      MSA   6  -4.502  -2.740   3.531
   34   HF11  O6H   6          HF11      MSA   6  -4.079  -1.191   3.392
   35   HF12  O6H   6          HF12      MSA   6  -2.656  -0.283   3.081
   36   HF13  O6H   6          HF13      MSA   6  -3.621   0.079   4.455
   37   HF23  O6H   6          HF23      MSA   6  -3.196  -5.659   4.866
   38   HF22  O6H   6          HF22      MSA   6  -2.348  -5.861   6.347
   39   HF21  O6H   6          HF21      MSA   6  -1.510  -5.990   4.854
   40    HE1  O6H   6           HE1      MSA   6  -1.189  -0.184   5.525
   41    HE2  O6H   6           HE2      MSA   6  -0.377  -4.172   6.807
   42    HH2  O6H   6           HH2      MSA   6   0.555  -0.545   7.060
   43    HH3  O6H   6           HH3      MSA   6   1.392  -2.034   6.871
   44    HH1  O6H   6           HH1      MSA   6   0.283  -1.831   8.166
   45    HN   O6H   6           HN       MSA   6  -2.523  -2.267   1.986
   46    H    PHE   7           HN       PHE   7  -4.711  -2.823   0.757
   47    HA   PHE   7           HA       PHE   7  -6.773  -4.908   0.554
   48    HB2  PHE   7           HB2      PHE   7  -7.172  -1.978  -0.031
   49    HB3  PHE   7           HB1      PHE   7  -8.401  -3.202   0.270
   50    HD1  PHE   7           HD1      PHE   7  -6.776  -0.493   1.646
   51    HD2  PHE   7           HD2      PHE   7  -8.065  -4.416   2.657
   52    HE1  PHE   7           HE1      PHE   7  -6.766   0.127   4.027
   53    HE2  PHE   7           HE2      PHE   7  -8.058  -3.806   5.041
   54    HZ   PHE   7           HZ       PHE   7  -7.397  -1.536   5.727
   55    H    DTR   8           HN       DTR   8  -4.507  -3.074  -1.258
   56    HA   DTR   8           HA       DTR   8  -5.751  -4.021  -3.753
   57    HB2  DTR   8           HB2      DTR   8  -2.816  -3.999  -3.127
   58    HB3  DTR   8           HB1      DTR   8  -3.862  -5.415  -3.129
   59    HD1  DTR   8           HD1      DTR   8  -4.737  -6.287  -5.524
   60    HE1  DTR   8           HE1      DTR   8  -3.795  -5.979  -7.901
   61    HZ2  DTR   8           HZ2      DTR   8  -1.951  -4.278  -9.208
   62    HH2  DTR   8           HH2      DTR   8  -0.438  -2.404  -8.732
   63    HZ3  DTR   8           HZ3      DTR   8  -0.254  -1.469  -6.483
   64    HE3  DTR   8           HE3      DTR   8  -1.573  -2.375  -4.618
   65    H    LYS   9           HN       LYS   9  -6.226  -2.300  -5.128
   66    HA   LYS   9           HA       LYS   9  -4.141  -0.320  -5.564
   67    HB2  LYS   9           HB2      LYS   9  -6.737  -0.707  -7.064
   68    HB3  LYS   9           HB1      LYS   9  -5.339   0.214  -7.594
   69    HG2  LYS   9           HG2      LYS   9  -4.043  -1.763  -7.872
   70    HG3  LYS   9           HG1      LYS   9  -5.295  -2.752  -7.118
   71    HD2  LYS   9           HD2      LYS   9  -6.825  -2.184  -8.958
   72    HD3  LYS   9           HD1      LYS   9  -5.545  -1.238  -9.718
   73    HE2  LYS   9           HE2      LYS   9  -4.181  -3.227  -9.972
   74    HE3  LYS   9           HE1      LYS   9  -5.388  -4.190  -9.119
   75    HZ1  LYS   9           HZ1      LYS   9  -5.824  -2.794 -11.709
   76    HZ2  LYS   9           HZ2      LYS   9  -6.957  -3.760 -10.891
   77    HZ3  LYS   9           HZ3      LYS   9  -5.545  -4.456 -11.519
   78    H    THR  10           HN       THR  10  -6.773  -0.571  -3.615
   79    HA   THR  10           HA       THR  10  -7.884   2.055  -3.952
   80    HB   THR  10           HB       THR  10  -8.271   0.262  -1.558
   81    HG1  THR  10           HG1      THR  10  -9.371   0.090  -4.183
   82   HG21  THR  10          HG21      THR  10 -10.503   1.289  -1.534
   83   HG22  THR  10          HG22      THR  10 -10.074   2.257  -2.944
   84   HG23  THR  10          HG23      THR  10  -9.236   2.510  -1.413
   85    H    PHE  11           HN       PHE  11  -5.636   0.498  -1.704
   86    HA   PHE  11           HA       PHE  11  -5.188   3.105  -0.444
   87    HB2  PHE  11           HB2      PHE  11  -5.912   1.158   0.993
   88    HB3  PHE  11           HB1      PHE  11  -4.361   0.408   0.636
   89    HD1  PHE  11           HD1      PHE  11  -6.125   2.668   2.743
   90    HD2  PHE  11           HD2      PHE  11  -2.243   1.711   1.281
   91    HE1  PHE  11           HE1      PHE  11  -5.118   3.898   4.620
   92    HE2  PHE  11           HE2      PHE  11  -1.232   2.936   3.159
   93    HZ   PHE  11           HZ       PHE  11  -2.669   4.031   4.829
   94    H    THR  12           HN       THR  12  -3.009   4.065  -0.985
   95    HA   THR  12           HA       THR  12  -0.992   2.125  -1.852
   96    HB   THR  12           HB       THR  12  -1.469   4.850  -3.088
   97    HG1  THR  12           HG1      THR  12  -2.688   2.548  -3.543
   98   HG21  THR  12          HG21      THR  12   0.895   4.180  -3.095
   99   HG22  THR  12          HG22      THR  12   0.220   4.167  -4.723
  100   HG23  THR  12          HG23      THR  12   0.459   2.650  -3.857
  101    H    SER  13           HN       SER  13   0.544   2.165  -0.334
  102    HA   SER  13           HA       SER  13   1.452   4.786   0.621
  103    HB2  SER  13           HB2      SER  13   0.152   3.607   2.384
  104    HB3  SER  13           HB1      SER  13   1.303   2.273   2.302
  105    HG   SER  13           HG       SER  13   1.503   4.348   3.820
  106    H    CYS  14           HN       CYS  14   3.416   5.056  -0.317
  107    HA   CYS  14           HA       CYS  14   5.287   2.787  -0.205
  108    HB2  CYS  14           HB2      CYS  14   5.069   4.966  -2.293
  109    HB3  CYS  14           HB1      CYS  14   6.405   3.824  -2.192
  110    H    LYS  15           HN       LYS  15   7.044   3.102   0.950
  111    HA   LYS  15           HA       LYS  15   7.885   5.863   1.533
  112    HB2  LYS  15           HB2      LYS  15   6.834   4.816   3.520
  113    HB3  LYS  15           HB1      LYS  15   7.998   3.501   3.424
  114    HG2  LYS  15           HG2      LYS  15   9.817   5.098   3.799
  115    HG3  LYS  15           HG1      LYS  15   8.635   6.399   3.933
  116    HD2  LYS  15           HD2      LYS  15   7.617   5.252   5.854
  117    HD3  LYS  15           HD1      LYS  15   8.841   3.984   5.729
  118    HE2  LYS  15           HE2      LYS  15   9.355   6.909   6.271
  119    HE3  LYS  15           HE1      LYS  15   9.422   5.607   7.459
  120    HZ1  LYS  15           HZ1      LYS  15  11.625   6.171   6.693
  121    HZ2  LYS  15           HZ2      LYS  15  11.181   5.894   5.081
  122    HZ3  LYS  15           HZ3      LYS  15  11.225   4.605   6.182
  123    H21  OCA 101           HA1      OCT   1   9.135  -2.547   2.824
  124    H22  OCA 101           HA2      OCT   1   8.933  -0.893   2.250
  125    H31  OCA 101           HB1      OCT   1   6.895  -2.980   2.787
  126    H32  OCA 101           HB2      OCT   1   6.599  -1.883   1.437
  127    H41  OCA 101           HC1      OCT   1   7.495  -0.351   3.662
  128    H42  OCA 101           HC2      OCT   1   5.932  -0.300   2.842
  129    H51  OCA 101           HD1      OCT   1   5.045  -1.995   4.270
  130    H52  OCA 101           HD2      OCT   1   6.633  -2.322   4.960
  131    H61  OCA 101           HE1      OCT   1   5.387   0.391   5.222
  132    H62  OCA 101           HE2      OCT   1   4.933  -0.916   6.313
  133    H71  OCA 101           HF1      OCT   1   7.482  -1.175   6.689
  134    H72  OCA 101           HF2      OCT   1   6.634   0.158   7.477
  135    H81  OCA 101           HG1      OCT   1   7.537   0.970   4.881
  136    H82  OCA 101           HG2      OCT   1   8.879   0.301   5.809
  137    H83  OCA 101           HG3      OCT   1   7.934   1.639   6.464
  Start of MODEL   12
    1    HA   PRO   2           HA       PRO   2   9.123  -0.299   0.920
    2    HB2  PRO   2           HB2      PRO   2   9.046   2.068  -0.309
    3    HB3  PRO   2           HB1      PRO   2  10.534   1.115  -0.261
    4    HG2  PRO   2           HG2      PRO   2   8.684   1.604  -2.518
    5    HG3  PRO   2           HG1      PRO   2  10.414   1.233  -2.540
    6    HD2  PRO   2           HD2      PRO   2   8.214  -0.570  -2.935
    7    HD3  PRO   2           HD1      PRO   2   9.949  -0.947  -2.936
    8    H    CYS   3           HN       CYS   3   6.792  -1.181  -1.224
    9    HA   CYS   3           HA       CYS   3   4.802   0.735  -0.187
   10    HB2  CYS   3           HB2      CYS   3   4.531  -1.022  -2.632
   11    HB3  CYS   3           HB1      CYS   3   3.506   0.329  -2.166
   12    H    LYS   4           HN       LYS   4   3.360  -0.062   1.240
   13    HA   LYS   4           HA       LYS   4   2.735  -2.938   1.070
   14    HB2  LYS   4           HB2      LYS   4   3.763  -2.352   3.228
   15    HB3  LYS   4           HB1      LYS   4   2.516  -1.153   3.504
   16    HG2  LYS   4           HG2      LYS   4   2.158  -3.262   4.742
   17    HG3  LYS   4           HG1      LYS   4   0.833  -2.856   3.652
   18    HD2  LYS   4           HD2      LYS   4   1.298  -5.207   3.461
   19    HD3  LYS   4           HD1      LYS   4   1.807  -4.408   1.972
   20    HE2  LYS   4           HE2      LYS   4   3.540  -5.907   2.493
   21    HE3  LYS   4           HE1      LYS   4   4.133  -4.325   2.994
   22    HZ1  LYS   4           HZ1      LYS   4   3.044  -6.467   4.735
   23    HZ2  LYS   4           HZ2      LYS   4   3.371  -4.899   5.281
   24    HZ3  LYS   4           HZ3      LYS   4   4.636  -5.874   4.704
   25    H    ASN   5           HN       ASN   5   0.910  -3.180   0.003
   26    HA   ASN   5           HA       ASN   5  -1.240  -1.246   0.529
   27    HB2  ASN   5           HB2      ASN   5  -0.817  -3.018  -1.888
   28    HB3  ASN   5           HB1      ASN   5  -2.146  -1.882  -1.675
   29   HD21  ASN   5          HD21      ASN   5   0.028  -2.040  -3.683
   30   HD22  ASN   5          HD22      ASN   5   0.788  -0.490  -3.649
   31    HA   O6H   6           HA       MSA   6  -2.689  -4.914   2.537
   32    HB1  O6H   6           HB1      MSA   6  -4.396  -4.404   4.211
   33    HB2  O6H   6           HB2      MSA   6  -4.578  -2.783   3.548
   34   HF11  O6H   6          HF11      MSA   6  -2.750  -5.706   4.241
   35   HF12  O6H   6          HF12      MSA   6  -2.048  -6.046   5.771
   36   HF13  O6H   6          HF13      MSA   6  -1.044  -5.818   4.398
   37   HF23  O6H   6          HF23      MSA   6  -4.141  -1.136   3.457
   38   HF22  O6H   6          HF22      MSA   6  -3.229   0.172   4.096
   39   HF21  O6H   6          HF21      MSA   6  -4.473  -0.549   5.037
   40    HE1  O6H   6           HE1      MSA   6  -0.127  -4.187   6.428
   41    HE2  O6H   6           HE2      MSA   6  -1.619  -0.217   5.975
   42    HH2  O6H   6           HH2      MSA   6   1.115  -1.150   6.632
   43    HH3  O6H   6           HH3      MSA   6   0.795  -2.404   7.761
   44    HH1  O6H   6           HH1      MSA   6  -0.027  -0.901   7.888
   45    HN   O6H   6           HN       MSA   6  -2.648  -2.139   2.021
   46    H    PHE   7           HN       PHE   7  -4.806  -2.783   0.725
   47    HA   PHE   7           HA       PHE   7  -6.682  -5.023   0.380
   48    HB2  PHE   7           HB2      PHE   7  -7.419  -2.202  -0.293
   49    HB3  PHE   7           HB1      PHE   7  -8.447  -3.524   0.246
   50    HD1  PHE   7           HD1      PHE   7  -7.802  -4.382   2.727
   51    HD2  PHE   7           HD2      PHE   7  -7.077  -0.489   1.164
   52    HE1  PHE   7           HE1      PHE   7  -7.718  -3.478   5.015
   53    HE2  PHE   7           HE2      PHE   7  -6.990   0.419   3.442
   54    HZ   PHE   7           HZ       PHE   7  -7.311  -1.076   5.376
   55    H    DTR   8           HN       DTR   8  -4.524  -2.904  -1.236
   56    HA   DTR   8           HA       DTR   8  -5.454  -3.969  -3.819
   57    HB2  DTR   8           HB2      DTR   8  -2.597  -3.579  -2.987
   58    HB3  DTR   8           HB1      DTR   8  -3.456  -5.115  -3.027
   59    HD1  DTR   8           HD1      DTR   8  -3.894  -6.222  -5.395
   60    HE1  DTR   8           HE1      DTR   8  -2.912  -5.797  -7.737
   61    HZ2  DTR   8           HZ2      DTR   8  -1.418  -3.794  -9.046
   62    HH2  DTR   8           HH2      DTR   8  -0.368  -1.625  -8.598
   63    HZ3  DTR   8           HZ3      DTR   8  -0.509  -0.591  -6.393
   64    HE3  DTR   8           HE3      DTR   8  -1.697  -1.688  -4.543
   65    H    LYS   9           HN       LYS   9  -6.153  -2.244  -5.088
   66    HA   LYS   9           HA       LYS   9  -4.194  -0.132  -5.524
   67    HB2  LYS   9           HB2      LYS   9  -6.746  -0.665  -7.053
   68    HB3  LYS   9           HB1      LYS   9  -5.358   0.281  -7.579
   69    HG2  LYS   9           HG2      LYS   9  -4.003  -1.682  -7.751
   70    HG3  LYS   9           HG1      LYS   9  -5.274  -2.680  -7.042
   71    HD2  LYS   9           HD2      LYS   9  -6.721  -2.170  -8.971
   72    HD3  LYS   9           HD1      LYS   9  -5.414  -1.221  -9.683
   73    HE2  LYS   9           HE2      LYS   9  -4.011  -3.196  -9.802
   74    HE3  LYS   9           HE1      LYS   9  -5.259  -4.156  -9.009
   75    HZ1  LYS   9           HZ1      LYS   9  -5.240  -4.461 -11.424
   76    HZ2  LYS   9           HZ2      LYS   9  -5.558  -2.811 -11.644
   77    HZ3  LYS   9           HZ3      LYS   9  -6.707  -3.804 -10.890
   78    H    THR  10           HN       THR  10  -6.892  -0.600  -3.666
   79    HA   THR  10           HA       THR  10  -8.047   2.017  -3.843
   80    HB   THR  10           HB       THR  10  -8.384   0.077  -1.562
   81    HG1  THR  10           HG1      THR  10 -10.032   0.089  -3.878
   82   HG21  THR  10          HG21      THR  10 -10.630   1.062  -1.448
   83   HG22  THR  10          HG22      THR  10 -10.229   2.126  -2.796
   84   HG23  THR  10          HG23      THR  10  -9.376   2.289  -1.261
   85    H    PHE  11           HN       PHE  11  -5.476   0.534  -2.009
   86    HA   PHE  11           HA       PHE  11  -5.159   3.031  -0.501
   87    HB2  PHE  11           HB2      PHE  11  -6.035   1.170   0.912
   88    HB3  PHE  11           HB1      PHE  11  -4.566   0.264   0.562
   89    HD1  PHE  11           HD1      PHE  11  -6.032   3.008   2.446
   90    HD2  PHE  11           HD2      PHE  11  -2.417   0.976   1.485
   91    HE1  PHE  11           HE1      PHE  11  -4.922   4.097   4.350
   92    HE2  PHE  11           HE2      PHE  11  -1.299   2.063   3.390
   93    HZ   PHE  11           HZ       PHE  11  -2.554   3.624   4.830
   94    H    THR  12           HN       THR  12  -2.971   3.931  -1.104
   95    HA   THR  12           HA       THR  12  -0.973   1.886  -1.768
   96    HB   THR  12           HB       THR  12  -1.436   4.462  -3.289
   97    HG1  THR  12           HG1      THR  12  -2.295   1.835  -3.619
   98   HG21  THR  12          HG21      THR  12   0.931   3.849  -3.217
   99   HG22  THR  12          HG22      THR  12   0.269   3.597  -4.832
  100   HG23  THR  12          HG23      THR  12   0.535   2.219  -3.764
  101    H    SER  13           HN       SER  13   0.577   2.046  -0.265
  102    HA   SER  13           HA       SER  13   1.526   4.746   0.427
  103    HB2  SER  13           HB2      SER  13   1.279   2.359   2.261
  104    HB3  SER  13           HB1      SER  13   2.113   3.853   2.684
  105    HG   SER  13           HG       SER  13  -0.403   4.264   1.703
  106    H    CYS  14           HN       CYS  14   3.461   4.975  -0.579
  107    HA   CYS  14           HA       CYS  14   5.354   2.719  -0.414
  108    HB2  CYS  14           HB2      CYS  14   5.162   4.933  -2.468
  109    HB3  CYS  14           HB1      CYS  14   6.470   3.757  -2.396
  110    H    LYS  15           HN       LYS  15   6.740   3.058   1.186
  111    HA   LYS  15           HA       LYS  15   8.451   5.295   1.252
  112    HB2  LYS  15           HB2      LYS  15   7.708   6.119   3.546
  113    HB3  LYS  15           HB1      LYS  15   6.726   6.598   2.170
  114    HG2  LYS  15           HG2      LYS  15   5.201   4.668   2.747
  115    HG3  LYS  15           HG1      LYS  15   6.108   4.524   4.254
  116    HD2  LYS  15           HD2      LYS  15   4.263   5.861   4.809
  117    HD3  LYS  15           HD1      LYS  15   5.587   7.005   4.598
  118    HE2  LYS  15           HE2      LYS  15   3.540   6.342   2.482
  119    HE3  LYS  15           HE1      LYS  15   3.440   7.727   3.564
  120    HZ1  LYS  15           HZ1      LYS  15   5.571   8.505   2.641
  121    HZ2  LYS  15           HZ2      LYS  15   4.349   8.409   1.468
  122    HZ3  LYS  15           HZ3      LYS  15   5.552   7.219   1.540
  123    H21  OCA 101           HA1      OCT   1   9.863  -3.464   0.956
  124    H22  OCA 101           HA2      OCT   1   9.645  -1.735   1.219
  125    H31  OCA 101           HB1      OCT   1   7.237  -2.006   1.226
  126    H32  OCA 101           HB2      OCT   1   7.406  -3.723   0.848
  127    H41  OCA 101           HC1      OCT   1   7.383  -4.092   3.048
  128    H42  OCA 101           HC2      OCT   1   8.992  -3.371   3.094
  129    H51  OCA 101           HD1      OCT   1   8.076  -1.922   4.538
  130    H52  OCA 101           HD2      OCT   1   7.396  -1.163   3.096
  131    H61  OCA 101           HE1      OCT   1   5.302  -1.885   3.540
  132    H62  OCA 101           HE2      OCT   1   5.858  -3.428   4.189
  133    H71  OCA 101           HF1      OCT   1   6.030  -0.785   5.640
  134    H72  OCA 101           HF2      OCT   1   4.767  -1.992   5.893
  135    H81  OCA 101           HG1      OCT   1   6.234  -2.457   7.604
  136    H82  OCA 101           HG2      OCT   1   7.656  -2.089   6.625
  137    H83  OCA 101           HG3      OCT   1   6.762  -3.586   6.357
  Start of MODEL   13
    1    HA   PRO   2           HA       PRO   2   9.065  -0.301  -0.254
    2    HB2  PRO   2           HB2      PRO   2   8.055  -2.622   0.931
    3    HB3  PRO   2           HB1      PRO   2   9.687  -2.420   0.289
    4    HG2  PRO   2           HG2      PRO   2   8.911  -2.761   3.007
    5    HG3  PRO   2           HG1      PRO   2  10.538  -2.476   2.376
    6    HD2  PRO   2           HD2      PRO   2   8.629  -0.577   3.603
    7    HD3  PRO   2           HD1      PRO   2  10.401  -0.500   3.513
    8    H    CYS   3           HN       CYS   3   6.781  -1.367  -0.898
    9    HA   CYS   3           HA       CYS   3   4.784   0.340   0.418
   10    HB2  CYS   3           HB2      CYS   3   4.791  -0.686  -2.429
   11    HB3  CYS   3           HB1      CYS   3   3.671   0.482  -1.734
   12    H    LYS   4           HN       LYS   4   3.181  -0.674   1.461
   13    HA   LYS   4           HA       LYS   4   2.612  -3.482   0.786
   14    HB2  LYS   4           HB2      LYS   4   1.301  -2.937   3.176
   15    HB3  LYS   4           HB1      LYS   4   2.794  -3.835   3.007
   16    HG2  LYS   4           HG2      LYS   4   2.857  -0.857   3.264
   17    HG3  LYS   4           HG1      LYS   4   2.643  -1.871   4.694
   18    HD2  LYS   4           HD2      LYS   4   4.725  -3.075   4.102
   19    HD3  LYS   4           HD1      LYS   4   4.941  -1.979   2.736
   20    HE2  LYS   4           HE2      LYS   4   6.300  -1.320   4.667
   21    HE3  LYS   4           HE1      LYS   4   5.111  -0.087   4.246
   22    HZ1  LYS   4           HZ1      LYS   4   5.354  -0.604   6.678
   23    HZ2  LYS   4           HZ2      LYS   4   4.637  -2.111   6.366
   24    HZ3  LYS   4           HZ3      LYS   4   3.773  -0.679   6.076
   25    H    ASN   5           HN       ASN   5   0.741  -3.831  -0.263
   26    HA   ASN   5           HA       ASN   5  -1.413  -1.857   0.141
   27    HB2  ASN   5           HB2      ASN   5  -0.921  -3.829  -2.105
   28    HB3  ASN   5           HB1      ASN   5  -2.402  -2.897  -1.943
   29   HD21  ASN   5          HD21      ASN   5   0.619  -1.440  -1.063
   30   HD22  ASN   5          HD22      ASN   5   0.747  -0.405  -2.438
   31    HA   O6H   6           HA       MSA   6  -2.939  -5.372   2.412
   32    HB1  O6H   6           HB1      MSA   6  -4.688  -4.646   4.024
   33    HB2  O6H   6           HB2      MSA   6  -4.556  -3.013   3.376
   34   HF11  O6H   6          HF11      MSA   6  -2.112  -6.786   4.921
   35   HF12  O6H   6          HF12      MSA   6  -3.644  -6.172   4.451
   36   HF13  O6H   6          HF13      MSA   6  -3.292  -6.420   6.113
   37   HF23  O6H   6          HF23      MSA   6  -3.458  -1.581   2.929
   38   HF22  O6H   6          HF22      MSA   6  -2.199  -0.547   3.468
   39   HF21  O6H   6          HF21      MSA   6  -3.665  -0.648   4.357
   40    HE1  O6H   6           HE1      MSA   6  -0.864  -5.186   6.752
   41    HE2  O6H   6           HE2      MSA   6  -0.944  -1.086   5.578
   42    HH2  O6H   6           HH2      MSA   6   0.027  -2.727   8.222
   43    HH3  O6H   6           HH3      MSA   6   1.111  -3.560   7.181
   44    HH1  O6H   6           HH1      MSA   6   0.839  -1.879   6.969
   45    HN   O6H   6           HN       MSA   6  -2.710  -2.623   1.801
   46    H    PHE   7           HN       PHE   7  -4.940  -3.158   0.583
   47    HA   PHE   7           HA       PHE   7  -6.963  -5.276   0.284
   48    HB2  PHE   7           HB2      PHE   7  -7.668  -2.463  -0.361
   49    HB3  PHE   7           HB1      PHE   7  -8.633  -3.714   0.417
   50    HD1  PHE   7           HD1      PHE   7  -6.737  -0.761   0.892
   51    HD2  PHE   7           HD2      PHE   7  -7.978  -4.336   2.844
   52    HE1  PHE   7           HE1      PHE   7  -6.244   0.262   3.073
   53    HE2  PHE   7           HE2      PHE   7  -7.487  -3.317   5.029
   54    HZ   PHE   7           HZ       PHE   7  -6.596  -1.023   5.141
   55    H    DTR   8           HN       DTR   8  -4.697  -3.336  -1.343
   56    HA   DTR   8           HA       DTR   8  -6.005  -3.802  -3.927
   57    HB2  DTR   8           HB2      DTR   8  -3.090  -4.216  -3.334
   58    HB3  DTR   8           HB1      DTR   8  -4.285  -5.452  -3.724
   59    HD1  DTR   8           HD1      DTR   8  -1.682  -3.456  -5.342
   60    HE1  DTR   8           HE1      DTR   8  -1.976  -3.429  -7.905
   61    HZ2  DTR   8           HZ2      DTR   8  -3.972  -4.093  -9.785
   62    HH2  DTR   8           HH2      DTR   8  -6.263  -4.975  -9.879
   63    HZ3  DTR   8           HZ3      DTR   8  -7.472  -5.566  -7.848
   64    HE3  DTR   8           HE3      DTR   8  -6.443  -5.300  -5.633
   65    H    LYS   9           HN       LYS   9  -6.234  -1.883  -5.078
   66    HA   LYS   9           HA       LYS   9  -4.032   0.002  -5.020
   67    HB2  LYS   9           HB2      LYS   9  -5.017  -0.838  -7.168
   68    HB3  LYS   9           HB1      LYS   9  -6.501   0.015  -6.766
   69    HG2  LYS   9           HG2      LYS   9  -5.173   1.301  -8.333
   70    HG3  LYS   9           HG1      LYS   9  -5.289   2.140  -6.786
   71    HD2  LYS   9           HD2      LYS   9  -3.023   2.304  -7.589
   72    HD3  LYS   9           HD1      LYS   9  -3.054   1.240  -6.182
   73    HE2  LYS   9           HE2      LYS   9  -2.975  -0.712  -7.620
   74    HE3  LYS   9           HE1      LYS   9  -3.047   0.316  -9.054
   75    HZ1  LYS   9           HZ1      LYS   9  -0.834   0.112  -7.083
   76    HZ2  LYS   9           HZ2      LYS   9  -0.925   1.336  -8.254
   77    HZ3  LYS   9           HZ3      LYS   9  -0.793  -0.279  -8.731
   78    H    THR  10           HN       THR  10  -6.703  -0.455  -3.248
   79    HA   THR  10           HA       THR  10  -7.753   2.207  -3.152
   80    HB   THR  10           HB       THR  10  -8.222   0.348  -0.887
   81    HG1  THR  10           HG1      THR  10  -9.777  -0.744  -2.506
   82   HG21  THR  10          HG21      THR  10 -10.546   1.012  -1.276
   83   HG22  THR  10          HG22      THR  10 -10.062   1.870  -2.740
   84   HG23  THR  10          HG23      THR  10  -9.499   2.428  -1.165
   85    H    PHE  11           HN       PHE  11  -5.171   0.488  -1.567
   86    HA   PHE  11           HA       PHE  11  -4.575   2.972  -0.106
   87    HB2  PHE  11           HB2      PHE  11  -5.228   1.137   1.438
   88    HB3  PHE  11           HB1      PHE  11  -3.888   0.176   0.817
   89    HD1  PHE  11           HD1      PHE  11  -4.890   2.816   3.059
   90    HD2  PHE  11           HD2      PHE  11  -1.545   0.926   1.232
   91    HE1  PHE  11           HE1      PHE  11  -3.407   3.829   4.738
   92    HE2  PHE  11           HE2      PHE  11  -0.053   1.934   2.910
   93    HZ   PHE  11           HZ       PHE  11  -0.984   3.386   4.668
   94    H    THR  12           HN       THR  12  -2.795   3.805  -1.564
   95    HA   THR  12           HA       THR  12  -0.547   1.928  -1.742
   96    HB   THR  12           HB       THR  12  -1.357   3.949  -3.846
   97    HG1  THR  12           HG1      THR  12  -1.944   1.297  -3.430
   98   HG21  THR  12          HG21      THR  12   0.449   2.959  -5.181
   99   HG22  THR  12          HG22      THR  12   0.895   1.935  -3.817
  100   HG23  THR  12          HG23      THR  12   1.073   3.685  -3.701
  101    H    SER  13           HN       SER  13   0.990   2.668  -0.386
  102    HA   SER  13           HA       SER  13   1.545   5.554  -0.461
  103    HB2  SER  13           HB2      SER  13   1.892   3.661   1.874
  104    HB3  SER  13           HB1      SER  13   2.392   5.353   1.859
  105    HG   SER  13           HG       SER  13  -0.002   5.605   1.176
  106    H    CYS  14           HN       CYS  14   3.308   5.776  -1.753
  107    HA   CYS  14           HA       CYS  14   5.675   4.199  -1.012
  108    HB2  CYS  14           HB2      CYS  14   4.850   5.013  -3.809
  109    HB3  CYS  14           HB1      CYS  14   6.389   4.269  -3.387
  110    H    LYS  15           HN       LYS  15   6.983   5.583  -0.025
  111    HA   LYS  15           HA       LYS  15   7.369   8.247  -1.200
  112    HB2  LYS  15           HB2      LYS  15   7.181   7.567   1.743
  113    HB3  LYS  15           HB1      LYS  15   7.672   9.130   1.108
  114    HG2  LYS  15           HG2      LYS  15   4.989   7.844   0.657
  115    HG3  LYS  15           HG1      LYS  15   5.337   9.079   1.864
  116    HD2  LYS  15           HD2      LYS  15   5.854   9.523  -1.066
  117    HD3  LYS  15           HD1      LYS  15   4.279   9.835  -0.338
  118    HE2  LYS  15           HE2      LYS  15   5.436  11.905  -0.385
  119    HE3  LYS  15           HE1      LYS  15   5.446  11.360   1.287
  120    HZ1  LYS  15           HZ1      LYS  15   7.707  10.688   1.087
  121    HZ2  LYS  15           HZ2      LYS  15   7.597  12.269   0.488
  122    HZ3  LYS  15           HZ3      LYS  15   7.714  10.963  -0.587
  123    H21  OCA 101           HA1      OCT   1   9.518   1.162  -0.427
  124    H22  OCA 101           HA2      OCT   1  10.404   2.623   0.001
  125    H31  OCA 101           HB1      OCT   1   7.460   2.077   0.265
  126    H32  OCA 101           HB2      OCT   1   8.260   3.355  -0.649
  127    H41  OCA 101           HC1      OCT   1   8.573   3.213   2.325
  128    H42  OCA 101           HC2      OCT   1   8.715   4.606   1.250
  129    H51  OCA 101           HD1      OCT   1   6.656   5.103   2.012
  130    H52  OCA 101           HD2      OCT   1   6.135   3.903   0.827
  131    H61  OCA 101           HE1      OCT   1   5.614   2.365   2.411
  132    H62  OCA 101           HE2      OCT   1   6.919   2.875   3.487
  133    H71  OCA 101           HF1      OCT   1   4.328   4.357   3.032
  134    H72  OCA 101           HF2      OCT   1   5.630   4.853   4.120
  135    H81  OCA 101           HG1      OCT   1   3.670   3.687   5.195
  136    H82  OCA 101           HG2      OCT   1   5.259   3.007   5.550
  137    H83  OCA 101           HG3      OCT   1   4.205   2.221   4.374
  Start of MODEL   14
    1    HA   PRO   2           HA       PRO   2   8.770  -0.059   1.652
    2    HB2  PRO   2           HB2      PRO   2   9.120   1.760  -0.275
    3    HB3  PRO   2           HB1      PRO   2  10.489   0.876   0.410
    4    HG2  PRO   2           HG2      PRO   2   9.059   0.445  -2.175
    5    HG3  PRO   2           HG1      PRO   2  10.793   0.345  -1.823
    6    HD2  PRO   2           HD2      PRO   2   9.071  -1.824  -2.001
    7    HD3  PRO   2           HD1      PRO   2  10.639  -1.833  -1.172
    8    H    CYS   3           HN       CYS   3   6.920  -1.442  -0.789
    9    HA   CYS   3           HA       CYS   3   4.745   0.491  -0.301
   10    HB2  CYS   3           HB2      CYS   3   5.182  -1.257  -2.734
   11    HB3  CYS   3           HB1      CYS   3   3.796  -0.205  -2.473
   12    H    LYS   4           HN       LYS   4   3.432  -0.384   1.188
   13    HA   LYS   4           HA       LYS   4   2.818  -3.255   0.970
   14    HB2  LYS   4           HB2      LYS   4   3.800  -2.277   3.152
   15    HB3  LYS   4           HB1      LYS   4   2.216  -1.539   3.373
   16    HG2  LYS   4           HG2      LYS   4   2.176  -3.536   4.610
   17    HG3  LYS   4           HG1      LYS   4   1.241  -3.856   3.147
   18    HD2  LYS   4           HD2      LYS   4   3.261  -4.893   2.144
   19    HD3  LYS   4           HD1      LYS   4   4.097  -4.666   3.681
   20    HE2  LYS   4           HE2      LYS   4   2.272  -6.023   4.757
   21    HE3  LYS   4           HE1      LYS   4   1.687  -6.389   3.133
   22    HZ1  LYS   4           HZ1      LYS   4   3.062  -8.171   3.736
   23    HZ2  LYS   4           HZ2      LYS   4   4.266  -7.158   4.366
   24    HZ3  LYS   4           HZ3      LYS   4   4.019  -7.234   2.690
   25    H    ASN   5           HN       ASN   5   0.971  -3.525  -0.170
   26    HA   ASN   5           HA       ASN   5  -1.207  -1.609   0.364
   27    HB2  ASN   5           HB2      ASN   5  -0.996  -3.556  -1.941
   28    HB3  ASN   5           HB1      ASN   5  -2.168  -2.256  -1.756
   29   HD21  ASN   5          HD21      ASN   5  -1.547  -0.140  -2.182
   30   HD22  ASN   5          HD22      ASN   5  -0.070   0.230  -3.001
   31    HA   O6H   6           HA       MSA   6  -2.686  -5.241   2.483
   32    HB1  O6H   6           HB1      MSA   6  -4.336  -4.639   4.171
   33    HB2  O6H   6           HB2      MSA   6  -4.459  -3.017   3.498
   34   HF11  O6H   6          HF11      MSA   6  -4.000  -1.450   3.378
   35   HF12  O6H   6          HF12      MSA   6  -2.565  -0.542   3.127
   36   HF13  O6H   6          HF13      MSA   6  -3.546  -0.229   4.499
   37   HF23  O6H   6          HF23      MSA   6  -2.807  -6.138   6.082
   38   HF22  O6H   6          HF22      MSA   6  -2.839  -6.033   4.368
   39   HF21  O6H   6          HF21      MSA   6  -1.368  -6.389   5.180
   40    HE1  O6H   6           HE1      MSA   6  -1.123  -0.554   5.573
   41    HE2  O6H   6           HE2      MSA   6  -0.350  -4.590   6.722
   42    HH2  O6H   6           HH2      MSA   6   0.809  -1.053   6.898
   43    HH3  O6H   6           HH3      MSA   6   0.206  -2.039   8.168
   44    HH1  O6H   6           HH1      MSA   6   1.359  -2.672   7.065
   45    HN   O6H   6           HN       MSA   6  -2.491  -2.464   1.988
   46    H    PHE   7           HN       PHE   7  -4.679  -2.959   0.716
   47    HA   PHE   7           HA       PHE   7  -6.737  -5.035   0.422
   48    HB2  PHE   7           HB2      PHE   7  -7.138  -2.058   0.130
   49    HB3  PHE   7           HB1      PHE   7  -8.381  -3.300   0.251
   50    HD1  PHE   7           HD1      PHE   7  -8.183  -4.792   2.459
   51    HD2  PHE   7           HD2      PHE   7  -6.666  -0.840   2.010
   52    HE1  PHE   7           HE1      PHE   7  -8.205  -4.504   4.905
   53    HE2  PHE   7           HE2      PHE   7  -6.694  -0.545   4.450
   54    HZ   PHE   7           HZ       PHE   7  -7.452  -2.382   5.901
   55    H    DTR   8           HN       DTR   8  -4.523  -3.078  -1.343
   56    HA   DTR   8           HA       DTR   8  -5.883  -3.831  -3.841
   57    HB2  DTR   8           HB2      DTR   8  -2.959  -4.117  -3.237
   58    HB3  DTR   8           HB1      DTR   8  -4.127  -5.392  -3.577
   59    HD1  DTR   8           HD1      DTR   8  -5.191  -5.322  -6.170
   60    HE1  DTR   8           HE1      DTR   8  -4.014  -4.695  -8.374
   61    HZ2  DTR   8           HZ2      DTR   8  -1.710  -3.311  -9.185
   62    HH2  DTR   8           HH2      DTR   8   0.224  -2.134  -8.240
   63    HZ3  DTR   8           HZ3      DTR   8   0.490  -1.879  -5.825
   64    HE3  DTR   8           HE3      DTR   8  -1.165  -2.814  -4.262
   65    H    LYS   9           HN       LYS   9  -6.219  -2.081  -5.221
   66    HA   LYS   9           HA       LYS   9  -4.142  -0.053  -5.413
   67    HB2  LYS   9           HB2      LYS   9  -6.621  -0.612  -7.051
   68    HB3  LYS   9           HB1      LYS   9  -5.541   0.736  -7.357
   69    HG2  LYS   9           HG2      LYS   9  -4.538  -2.072  -7.319
   70    HG3  LYS   9           HG1      LYS   9  -5.260  -1.357  -8.759
   71    HD2  LYS   9           HD2      LYS   9  -2.996  -0.044  -7.280
   72    HD3  LYS   9           HD1      LYS   9  -2.726  -1.232  -8.550
   73    HE2  LYS   9           HE2      LYS   9  -2.557   0.909  -9.561
   74    HE3  LYS   9           HE1      LYS   9  -4.096   0.222 -10.070
   75    HZ1  LYS   9           HZ1      LYS   9  -3.899   2.056  -7.759
   76    HZ2  LYS   9           HZ2      LYS   9  -5.276   1.649  -8.672
   77    HZ3  LYS   9           HZ3      LYS   9  -4.072   2.636  -9.340
   78    H    THR  10           HN       THR  10  -6.806  -0.470  -3.558
   79    HA   THR  10           HA       THR  10  -7.905   2.175  -3.682
   80    HB   THR  10           HB       THR  10  -9.089   1.401  -1.547
   81    HG1  THR  10           HG1      THR  10  -8.202  -0.335  -0.724
   82   HG21  THR  10          HG21      THR  10  -9.410  -0.216  -4.078
   83   HG22  THR  10          HG22      THR  10 -10.146   1.354  -3.748
   84   HG23  THR  10          HG23      THR  10 -10.613  -0.057  -2.798
   85    H    PHE  11           HN       PHE  11  -5.479   0.537  -1.746
   86    HA   PHE  11           HA       PHE  11  -5.065   3.035  -0.254
   87    HB2  PHE  11           HB2      PHE  11  -5.730   0.989   1.074
   88    HB3  PHE  11           HB1      PHE  11  -4.173   0.295   0.631
   89    HD1  PHE  11           HD1      PHE  11  -5.921   2.530   2.826
   90    HD2  PHE  11           HD2      PHE  11  -2.069   1.465   1.370
   91    HE1  PHE  11           HE1      PHE  11  -4.887   3.686   4.735
   92    HE2  PHE  11           HE2      PHE  11  -1.026   2.614   3.280
   93    HZ   PHE  11           HZ       PHE  11  -2.436   3.726   4.963
   94    H    THR  12           HN       THR  12  -3.156   4.077  -1.367
   95    HA   THR  12           HA       THR  12  -1.006   2.215  -2.082
   96    HB   THR  12           HB       THR  12  -1.487   4.971  -3.230
   97    HG1  THR  12           HG1      THR  12  -3.119   3.897  -4.130
   98   HG21  THR  12          HG21      THR  12   0.064   4.231  -4.977
   99   HG22  THR  12          HG22      THR  12   0.258   2.684  -4.156
  100   HG23  THR  12          HG23      THR  12   0.827   4.164  -3.389
  101    H    SER  13           HN       SER  13   0.529   2.251  -0.548
  102    HA   SER  13           HA       SER  13   1.441   4.879   0.388
  103    HB2  SER  13           HB2      SER  13   1.967   3.736   2.596
  104    HB3  SER  13           HB1      SER  13   0.257   3.994   2.246
  105    HG   SER  13           HG       SER  13   1.573   1.573   1.606
  106    H    CYS  14           HN       CYS  14   3.450   5.169  -0.447
  107    HA   CYS  14           HA       CYS  14   5.341   2.922  -0.260
  108    HB2  CYS  14           HB2      CYS  14   4.997   4.838  -2.575
  109    HB3  CYS  14           HB1      CYS  14   6.382   3.766  -2.385
  110    H    LYS  15           HN       LYS  15   6.983   3.433   1.015
  111    HA   LYS  15           HA       LYS  15   8.211   6.034   0.843
  112    HB2  LYS  15           HB2      LYS  15   8.102   6.500   3.256
  113    HB3  LYS  15           HB1      LYS  15   6.512   6.501   2.517
  114    HG2  LYS  15           HG2      LYS  15   7.595   4.108   3.975
  115    HG3  LYS  15           HG1      LYS  15   6.749   5.414   4.802
  116    HD2  LYS  15           HD2      LYS  15   5.650   3.672   2.595
  117    HD3  LYS  15           HD1      LYS  15   5.216   3.602   4.302
  118    HE2  LYS  15           HE2      LYS  15   4.735   5.923   2.435
  119    HE3  LYS  15           HE1      LYS  15   3.519   4.785   3.012
  120    HZ1  LYS  15           HZ1      LYS  15   3.937   5.562   5.273
  121    HZ2  LYS  15           HZ2      LYS  15   3.443   6.833   4.264
  122    HZ3  LYS  15           HZ3      LYS  15   5.076   6.680   4.693
  123    H21  OCA 101           HA1      OCT   1   7.516  -1.443   2.035
  124    H22  OCA 101           HA2      OCT   1   7.465  -3.174   2.363
  125    H31  OCA 101           HB1      OCT   1  10.045  -2.696   2.912
  126    H32  OCA 101           HB2      OCT   1   9.362  -1.117   3.312
  127    H41  OCA 101           HC1      OCT   1   7.635  -3.055   4.410
  128    H42  OCA 101           HC2      OCT   1   9.280  -3.550   4.815
  129    H51  OCA 101           HD1      OCT   1   8.481  -0.699   5.186
  130    H52  OCA 101           HD2      OCT   1   7.970  -1.901   6.372
  131    H61  OCA 101           HE1      OCT   1  10.569  -2.551   6.144
  132    H62  OCA 101           HE2      OCT   1  10.651  -0.823   5.801
  133    H71  OCA 101           HF1      OCT   1   9.374  -2.073   8.231
  134    H72  OCA 101           HF2      OCT   1   9.489  -0.342   7.891
  135    H81  OCA 101           HG1      OCT   1  11.210  -1.352   9.485
  136    H82  OCA 101           HG2      OCT   1  11.807  -0.326   8.181
  137    H83  OCA 101           HG3      OCT   1  11.924  -2.080   8.045
  Start of MODEL   15
    1    HA   PRO   2           HA       PRO   2   8.720   0.121   1.455
    2    HB2  PRO   2           HB2      PRO   2   8.890   2.080  -0.353
    3    HB3  PRO   2           HB1      PRO   2  10.334   1.232   0.212
    4    HG2  PRO   2           HG2      PRO   2   8.918   1.028  -2.380
    5    HG3  PRO   2           HG1      PRO   2  10.625   0.751  -2.005
    6    HD2  PRO   2           HD2      PRO   2   8.562  -1.205  -2.301
    7    HD3  PRO   2           HD1      PRO   2  10.255  -1.474  -1.840
    8    H    CYS   3           HN       CYS   3   6.846  -1.295  -0.862
    9    HA   CYS   3           HA       CYS   3   4.587   0.525  -0.358
   10    HB2  CYS   3           HB2      CYS   3   5.066  -1.134  -2.850
   11    HB3  CYS   3           HB1      CYS   3   3.707  -0.051  -2.569
   12    H    LYS   4           HN       LYS   4   2.959  -0.431   0.711
   13    HA   LYS   4           HA       LYS   4   2.668  -3.354   0.499
   14    HB2  LYS   4           HB2      LYS   4   3.728  -2.542   2.683
   15    HB3  LYS   4           HB1      LYS   4   2.174  -1.807   3.040
   16    HG2  LYS   4           HG2      LYS   4   2.279  -3.900   4.166
   17    HG3  LYS   4           HG1      LYS   4   1.135  -4.063   2.831
   18    HD2  LYS   4           HD2      LYS   4   2.821  -5.168   1.481
   19    HD3  LYS   4           HD1      LYS   4   4.027  -4.930   2.747
   20    HE2  LYS   4           HE2      LYS   4   3.277  -7.178   2.907
   21    HE3  LYS   4           HE1      LYS   4   2.566  -6.298   4.257
   22    HZ1  LYS   4           HZ1      LYS   4   0.873  -7.627   3.360
   23    HZ2  LYS   4           HZ2      LYS   4   1.237  -7.191   1.763
   24    HZ3  LYS   4           HZ3      LYS   4   0.538  -6.063   2.812
   25    H    ASN   5           HN       ASN   5   0.720  -3.837  -0.314
   26    HA   ASN   5           HA       ASN   5  -1.459  -1.896   0.145
   27    HB2  ASN   5           HB2      ASN   5  -1.261  -4.030  -1.992
   28    HB3  ASN   5           HB1      ASN   5  -2.509  -2.798  -1.861
   29   HD21  ASN   5          HD21      ASN   5  -0.771  -0.624  -1.195
   30   HD22  ASN   5          HD22      ASN   5   0.144  -0.256  -2.611
   31    HA   O6H   6           HA       MSA   6  -3.018  -5.347   2.538
   32    HB1  O6H   6           HB1      MSA   6  -4.603  -4.564   4.227
   33    HB2  O6H   6           HB2      MSA   6  -4.577  -2.952   3.521
   34   HF11  O6H   6          HF11      MSA   6  -3.620  -6.006   5.046
   35   HF12  O6H   6          HF12      MSA   6  -2.388  -6.418   6.171
   36   HF13  O6H   6          HF13      MSA   6  -2.050  -6.426   4.488
   37   HF23  O6H   6          HF23      MSA   6  -2.963  -0.097   4.282
   38   HF22  O6H   6          HF22      MSA   6  -2.846  -1.058   2.861
   39   HF21  O6H   6          HF21      MSA   6  -4.200  -1.224   3.900
   40    HE1  O6H   6           HE1      MSA   6  -0.564  -4.835   6.708
   41    HE2  O6H   6           HE2      MSA   6  -1.035  -0.760   5.536
   42    HH2  O6H   6           HH2      MSA   6   1.332  -2.997   6.938
   43    HH3  O6H   6           HH3      MSA   6   0.242  -2.404   8.126
   44    HH1  O6H   6           HH1      MSA   6   0.814  -1.360   6.888
   45    HN   O6H   6           HN       MSA   6  -2.610  -2.614   1.933
   46    H    PHE   7           HN       PHE   7  -4.838  -2.997   0.688
   47    HA   PHE   7           HA       PHE   7  -7.115  -4.853   0.603
   48    HB2  PHE   7           HB2      PHE   7  -7.229  -1.892   0.036
   49    HB3  PHE   7           HB1      PHE   7  -8.572  -2.982   0.361
   50    HD1  PHE   7           HD1      PHE   7  -8.111  -4.319   2.744
   51    HD2  PHE   7           HD2      PHE   7  -6.820  -0.400   1.703
   52    HE1  PHE   7           HE1      PHE   7  -7.987  -3.730   5.129
   53    HE2  PHE   7           HE2      PHE   7  -6.696   0.197   4.086
   54    HZ   PHE   7           HZ       PHE   7  -7.275  -1.471   5.801
   55    H    DTR   8           HN       DTR   8  -4.736  -3.338  -1.334
   56    HA   DTR   8           HA       DTR   8  -6.329  -3.831  -3.747
   57    HB2  DTR   8           HB2      DTR   8  -3.461  -4.653  -3.392
   58    HB3  DTR   8           HB1      DTR   8  -4.867  -5.709  -3.557
   59    HD1  DTR   8           HD1      DTR   8  -6.298  -5.218  -5.990
   60    HE1  DTR   8           HE1      DTR   8  -5.297  -4.885  -8.339
   61    HZ2  DTR   8           HZ2      DTR   8  -2.832  -4.181  -9.459
   62    HH2  DTR   8           HH2      DTR   8  -0.533  -3.630  -8.802
   63    HZ3  DTR   8           HZ3      DTR   8   0.120  -3.543  -6.449
   64    HE3  DTR   8           HE3      DTR   8  -1.505  -4.028  -4.665
   65    H    LYS   9           HN       LYS   9  -6.337  -2.095  -5.184
   66    HA   LYS   9           HA       LYS   9  -3.990  -0.359  -5.292
   67    HB2  LYS   9           HB2      LYS   9  -6.400  -0.703  -7.065
   68    HB3  LYS   9           HB1      LYS   9  -5.318   0.658  -7.248
   69    HG2  LYS   9           HG2      LYS   9  -3.458  -0.891  -7.649
   70    HG3  LYS   9           HG1      LYS   9  -4.606  -2.233  -7.570
   71    HD2  LYS   9           HD2      LYS   9  -5.770  -1.489  -9.483
   72    HD3  LYS   9           HD1      LYS   9  -4.989   0.091  -9.436
   73    HE2  LYS   9           HE2      LYS   9  -3.593  -2.517 -10.012
   74    HE3  LYS   9           HE1      LYS   9  -4.126  -1.366 -11.233
   75    HZ1  LYS   9           HZ1      LYS   9  -1.813  -1.030 -10.795
   76    HZ2  LYS   9           HZ2      LYS   9  -2.077  -0.897  -9.131
   77    HZ3  LYS   9           HZ3      LYS   9  -2.662   0.300 -10.174
   78    H    THR  10           HN       THR  10  -6.688  -0.499  -3.507
   79    HA   THR  10           HA       THR  10  -7.636   2.203  -3.718
   80    HB   THR  10           HB       THR  10  -8.233   0.483  -1.346
   81    HG1  THR  10           HG1      THR  10  -9.539   0.058  -3.836
   82   HG21  THR  10          HG21      THR  10  -9.917   2.222  -3.153
   83   HG22  THR  10          HG22      THR  10  -9.294   2.675  -1.566
   84   HG23  THR  10          HG23      THR  10 -10.489   1.386  -1.710
   85    H    PHE  11           HN       PHE  11  -5.141   0.617  -1.948
   86    HA   PHE  11           HA       PHE  11  -4.757   3.039  -0.324
   87    HB2  PHE  11           HB2      PHE  11  -5.629   1.103   1.004
   88    HB3  PHE  11           HB1      PHE  11  -4.161   0.228   0.595
   89    HD1  PHE  11           HD1      PHE  11  -1.946   1.141   1.384
   90    HD2  PHE  11           HD2      PHE  11  -5.680   2.635   2.778
   91    HE1  PHE  11           HE1      PHE  11  -0.823   2.114   3.343
   92    HE2  PHE  11           HE2      PHE  11  -4.558   3.618   4.736
   93    HZ   PHE  11           HZ       PHE  11  -2.126   3.354   5.020
   94    H    THR  12           HN       THR  12  -2.741   3.948  -1.367
   95    HA   THR  12           HA       THR  12  -0.615   1.952  -1.692
   96    HB   THR  12           HB       THR  12  -1.058   4.399  -3.417
   97    HG1  THR  12           HG1      THR  12  -2.219   2.020  -3.522
   98   HG21  THR  12          HG21      THR  12   0.732   3.450  -4.806
   99   HG22  THR  12          HG22      THR  12   0.939   2.139  -3.644
  100   HG23  THR  12          HG23      THR  12   1.304   3.801  -3.180
  101    H    SER  13           HN       SER  13   0.738   2.288  -0.052
  102    HA   SER  13           HA       SER  13   1.656   5.044   0.398
  103    HB2  SER  13           HB2      SER  13   1.518   2.767   2.390
  104    HB3  SER  13           HB1      SER  13   2.207   4.359   2.711
  105    HG   SER  13           HG       SER  13  -0.010   5.083   1.933
  106    H    CYS  14           HN       CYS  14   3.690   5.322  -0.377
  107    HA   CYS  14           HA       CYS  14   5.590   3.108  -0.100
  108    HB2  CYS  14           HB2      CYS  14   5.358   4.947  -2.494
  109    HB3  CYS  14           HB1      CYS  14   6.585   3.707  -2.268
  110    H    LYS  15           HN       LYS  15   7.005   3.773   1.364
  111    HA   LYS  15           HA       LYS  15   8.294   6.362   1.031
  112    HB2  LYS  15           HB2      LYS  15   6.247   6.537   2.601
  113    HB3  LYS  15           HB1      LYS  15   7.215   5.612   3.738
  114    HG2  LYS  15           HG2      LYS  15   7.455   7.904   4.293
  115    HG3  LYS  15           HG1      LYS  15   8.974   7.383   3.558
  116    HD2  LYS  15           HD2      LYS  15   8.329   8.382   1.445
  117    HD3  LYS  15           HD1      LYS  15   6.754   8.826   2.106
  118    HE2  LYS  15           HE2      LYS  15   7.904  10.245   3.774
  119    HE3  LYS  15           HE1      LYS  15   9.440   9.866   2.997
  120    HZ1  LYS  15           HZ1      LYS  15   7.147  11.201   1.654
  121    HZ2  LYS  15           HZ2      LYS  15   8.683  10.928   0.989
  122    HZ3  LYS  15           HZ3      LYS  15   8.500  12.004   2.287
  123    H21  OCA 101           HA1      OCT   1   8.901  -1.210   2.222
  124    H22  OCA 101           HA2      OCT   1   9.133  -2.942   2.453
  125    H31  OCA 101           HB1      OCT   1   6.575  -2.268   1.214
  126    H32  OCA 101           HB2      OCT   1   6.783  -1.580   2.825
  127    H41  OCA 101           HC1      OCT   1   7.645  -4.360   2.632
  128    H42  OCA 101           HC2      OCT   1   5.933  -4.130   2.268
  129    H51  OCA 101           HD1      OCT   1   7.180  -2.880   4.692
  130    H52  OCA 101           HD2      OCT   1   5.481  -3.239   4.378
  131    H61  OCA 101           HE1      OCT   1   6.101  -4.887   5.895
  132    H62  OCA 101           HE2      OCT   1   6.238  -5.704   4.337
  133    H71  OCA 101           HF1      OCT   1   8.518  -4.467   5.889
  134    H72  OCA 101           HF2      OCT   1   8.653  -5.293   4.332
  135    H81  OCA 101           HG1      OCT   1   7.278  -6.990   6.159
  136    H82  OCA 101           HG2      OCT   1   8.761  -6.413   6.918
  137    H83  OCA 101           HG3      OCT   1   8.832  -7.246   5.366
  Start of MODEL   16
    1    HA   PRO   2           HA       PRO   2   8.932   0.189   1.653
    2    HB2  PRO   2           HB2      PRO   2   9.221   1.953  -0.341
    3    HB3  PRO   2           HB1      PRO   2  10.607   1.096   0.341
    4    HG2  PRO   2           HG2      PRO   2   9.274   0.737  -2.265
    5    HG3  PRO   2           HG1      PRO   2  10.927   0.333  -1.782
    6    HD2  PRO   2           HD2      PRO   2   8.644  -1.412  -1.959
    7    HD3  PRO   2           HD1      PRO   2  10.310  -1.826  -1.508
    8    H    CYS   3           HN       CYS   3   7.026  -1.245  -0.689
    9    HA   CYS   3           HA       CYS   3   4.855   0.697  -0.260
   10    HB2  CYS   3           HB2      CYS   3   5.250  -0.983  -2.749
   11    HB3  CYS   3           HB1      CYS   3   4.047   0.276  -2.499
   12    H    LYS   4           HN       LYS   4   3.151  -0.179   0.762
   13    HA   LYS   4           HA       LYS   4   2.681  -3.061   0.434
   14    HB2  LYS   4           HB2      LYS   4   3.676  -2.884   2.591
   15    HB3  LYS   4           HB1      LYS   4   2.689  -1.488   3.007
   16    HG2  LYS   4           HG2      LYS   4   0.851  -2.749   3.490
   17    HG3  LYS   4           HG1      LYS   4   1.303  -4.047   2.385
   18    HD2  LYS   4           HD2      LYS   4   2.643  -3.422   5.019
   19    HD3  LYS   4           HD1      LYS   4   1.489  -4.728   4.742
   20    HE2  LYS   4           HE2      LYS   4   4.191  -4.421   3.433
   21    HE3  LYS   4           HE1      LYS   4   3.777  -5.565   4.708
   22    HZ1  LYS   4           HZ1      LYS   4   3.774  -6.624   2.538
   23    HZ2  LYS   4           HZ2      LYS   4   2.614  -5.528   1.970
   24    HZ3  LYS   4           HZ3      LYS   4   2.210  -6.626   3.195
   25    H    ASN   5           HN       ASN   5   0.749  -3.458  -0.358
   26    HA   ASN   5           HA       ASN   5  -1.396  -1.496   0.152
   27    HB2  ASN   5           HB2      ASN   5  -1.129  -3.484  -2.127
   28    HB3  ASN   5           HB1      ASN   5  -2.510  -2.429  -1.869
   29   HD21  ASN   5          HD21      ASN   5   0.858  -1.481  -1.441
   30   HD22  ASN   5          HD22      ASN   5   0.893  -0.367  -2.756
   31    HA   O6H   6           HA       MSA   6  -2.717  -5.045   2.497
   32    HB1  O6H   6           HB1      MSA   6  -4.411  -4.417   4.189
   33    HB2  O6H   6           HB2      MSA   6  -4.449  -2.792   3.517
   34   HF11  O6H   6          HF11      MSA   6  -2.674  -0.101   3.662
   35   HF12  O6H   6          HF12      MSA   6  -3.892  -0.341   4.848
   36   HF13  O6H   6          HF13      MSA   6  -3.914  -1.260   3.397
   37   HF23  O6H   6          HF23      MSA   6  -1.273  -6.280   5.108
   38   HF22  O6H   6          HF22      MSA   6  -2.864  -6.084   5.722
   39   HF21  O6H   6          HF21      MSA   6  -2.563  -5.897   4.041
   40    HE1  O6H   6           HE1      MSA   6  -1.174  -0.477   5.791
   41    HE2  O6H   6           HE2      MSA   6  -0.242  -4.573   6.541
   42    HH2  O6H   6           HH2      MSA   6   0.522  -2.551   8.106
   43    HH3  O6H   6           HH3      MSA   6   0.524  -1.001   7.365
   44    HH1  O6H   6           HH1      MSA   6   1.503  -2.260   6.726
   45    HN   O6H   6           HN       MSA   6  -2.634  -2.288   1.853
   46    H    PHE   7           HN       PHE   7  -4.891  -2.937   0.723
   47    HA   PHE   7           HA       PHE   7  -6.870  -5.113   0.626
   48    HB2  PHE   7           HB2      PHE   7  -7.513  -2.249  -0.006
   49    HB3  PHE   7           HB1      PHE   7  -8.590  -3.528   0.545
   50    HD1  PHE   7           HD1      PHE   7  -7.814  -4.540   2.933
   51    HD2  PHE   7           HD2      PHE   7  -7.040  -0.606   1.502
   52    HE1  PHE   7           HE1      PHE   7  -7.516  -3.759   5.248
   53    HE2  PHE   7           HE2      PHE   7  -6.751   0.183   3.813
   54    HZ   PHE   7           HZ       PHE   7  -6.970  -1.397   5.687
   55    H    DTR   8           HN       DTR   8  -4.765  -3.206  -1.256
   56    HA   DTR   8           HA       DTR   8  -6.152  -4.004  -3.721
   57    HB2  DTR   8           HB2      DTR   8  -3.224  -4.304  -3.133
   58    HB3  DTR   8           HB1      DTR   8  -4.403  -5.572  -3.450
   59    HD1  DTR   8           HD1      DTR   8  -1.731  -3.835  -5.134
   60    HE1  DTR   8           HE1      DTR   8  -1.952  -3.953  -7.696
   61    HZ2  DTR   8           HZ2      DTR   8  -3.941  -4.611  -9.593
   62    HH2  DTR   8           HH2      DTR   8  -6.283  -5.346  -9.700
   63    HZ3  DTR   8           HZ3      DTR   8  -7.584  -5.718  -7.667
   64    HE3  DTR   8           HE3      DTR   8  -6.597  -5.369  -5.443
   65    H    LYS   9           HN       LYS   9  -6.542  -2.205  -5.021
   66    HA   LYS   9           HA       LYS   9  -4.371  -0.300  -5.347
   67    HB2  LYS   9           HB2      LYS   9  -5.579  -1.428  -7.278
   68    HB3  LYS   9           HB1      LYS   9  -6.971  -0.429  -6.885
   69    HG2  LYS   9           HG2      LYS   9  -5.771   0.588  -8.691
   70    HG3  LYS   9           HG1      LYS   9  -5.567   1.586  -7.250
   71    HD2  LYS   9           HD2      LYS   9  -3.446   1.402  -8.367
   72    HD3  LYS   9           HD1      LYS   9  -3.376   0.480  -6.864
   73    HE2  LYS   9           HE2      LYS   9  -3.809  -1.583  -8.129
   74    HE3  LYS   9           HE1      LYS   9  -3.840  -0.649  -9.623
   75    HZ1  LYS   9           HZ1      LYS   9  -1.698  -1.629  -9.392
   76    HZ2  LYS   9           HZ2      LYS   9  -1.524  -1.043  -7.808
   77    HZ3  LYS   9           HZ3      LYS   9  -1.527   0.036  -9.117
   78    H    THR  10           HN       THR  10  -6.926  -0.555  -3.347
   79    HA   THR  10           HA       THR  10  -7.962   2.120  -3.478
   80    HB   THR  10           HB       THR  10  -8.264   0.198  -1.166
   81    HG1  THR  10           HG1      THR  10  -9.124  -0.054  -3.768
   82   HG21  THR  10          HG21      THR  10 -10.431   1.314  -0.903
   83   HG22  THR  10          HG22      THR  10 -10.069   2.344  -2.287
   84   HG23  THR  10          HG23      THR  10  -9.104   2.475  -0.817
   85    H    PHE  11           HN       PHE  11  -5.321   0.556  -1.847
   86    HA   PHE  11           HA       PHE  11  -4.779   3.039  -0.374
   87    HB2  PHE  11           HB2      PHE  11  -5.513   1.261   1.154
   88    HB3  PHE  11           HB1      PHE  11  -4.227   0.220   0.557
   89    HD1  PHE  11           HD1      PHE  11  -1.898   0.657   1.143
   90    HD2  PHE  11           HD2      PHE  11  -5.053   3.069   2.674
   91    HE1  PHE  11           HE1      PHE  11  -0.376   1.554   2.855
   92    HE2  PHE  11           HE2      PHE  11  -3.538   3.970   4.390
   93    HZ   PHE  11           HZ       PHE  11  -1.193   3.211   4.482
   94    H    THR  12           HN       THR  12  -2.853   3.894  -1.618
   95    HA   THR  12           HA       THR  12  -0.755   1.878  -2.018
   96    HB   THR  12           HB       THR  12  -1.359   4.235  -3.822
   97    HG1  THR  12           HG1      THR  12  -2.002   1.480  -3.920
   98   HG21  THR  12          HG21      THR  12   1.028   3.641  -3.755
   99   HG22  THR  12          HG22      THR  12   0.308   3.236  -5.312
  100   HG23  THR  12          HG23      THR  12   0.617   1.969  -4.130
  101    H    SER  13           HN       SER  13   0.755   2.289  -0.536
  102    HA   SER  13           HA       SER  13   1.668   5.066  -0.255
  103    HB2  SER  13           HB2      SER  13   1.320   3.037   1.962
  104    HB3  SER  13           HB1      SER  13   2.098   4.610   2.151
  105    HG   SER  13           HG       SER  13  -0.368   4.751   0.965
  106    H    CYS  14           HN       CYS  14   3.801   5.287  -0.720
  107    HA   CYS  14           HA       CYS  14   5.541   2.947  -0.301
  108    HB2  CYS  14           HB2      CYS  14   5.679   5.058  -2.461
  109    HB3  CYS  14           HB1      CYS  14   6.958   3.888  -2.150
  110    H    LYS  15           HN       LYS  15   6.868   3.250   1.328
  111    HA   LYS  15           HA       LYS  15   7.732   5.992   1.961
  112    HB2  LYS  15           HB2      LYS  15   7.253   3.677   3.846
  113    HB3  LYS  15           HB1      LYS  15   7.893   5.246   4.319
  114    HG2  LYS  15           HG2      LYS  15   5.828   6.324   3.700
  115    HG3  LYS  15           HG1      LYS  15   5.183   4.803   3.077
  116    HD2  LYS  15           HD2      LYS  15   5.330   3.843   5.346
  117    HD3  LYS  15           HD1      LYS  15   5.922   5.394   5.945
  118    HE2  LYS  15           HE2      LYS  15   3.270   5.045   4.557
  119    HE3  LYS  15           HE1      LYS  15   3.472   4.964   6.306
  120    HZ1  LYS  15           HZ1      LYS  15   4.264   7.312   4.667
  121    HZ2  LYS  15           HZ2      LYS  15   4.205   7.208   6.358
  122    HZ3  LYS  15           HZ3      LYS  15   2.772   7.170   5.458
  123    H21  OCA 101           HA1      OCT   1   9.100  -1.047   2.529
  124    H22  OCA 101           HA2      OCT   1   9.230  -2.756   2.939
  125    H31  OCA 101           HB1      OCT   1   6.729  -1.422   1.915
  126    H32  OCA 101           HB2      OCT   1   6.885  -3.093   2.465
  127    H41  OCA 101           HC1      OCT   1   6.984  -2.503   4.674
  128    H42  OCA 101           HC2      OCT   1   7.698  -0.926   4.330
  129    H51  OCA 101           HD1      OCT   1   4.906  -1.464   3.443
  130    H52  OCA 101           HD2      OCT   1   5.208  -1.139   5.151
  131    H61  OCA 101           HE1      OCT   1   6.633   0.856   4.053
  132    H62  OCA 101           HE2      OCT   1   5.394   0.656   2.811
  133    H71  OCA 101           HF1      OCT   1   4.850   1.085   5.750
  134    H72  OCA 101           HF2      OCT   1   4.765   2.337   4.505
  135    H81  OCA 101           HG1      OCT   1   3.186  -0.113   4.023
  136    H82  OCA 101           HG2      OCT   1   2.801   1.573   3.681
  137    H83  OCA 101           HG3      OCT   1   2.633   0.945   5.320
  Start of MODEL   17
    1    HA   PRO   2           HA       PRO   2   8.504  -0.068   1.395
    2    HB2  PRO   2           HB2      PRO   2   8.757   2.110  -0.117
    3    HB3  PRO   2           HB1      PRO   2  10.169   1.139   0.319
    4    HG2  PRO   2           HG2      PRO   2   8.680   1.267  -2.256
    5    HG3  PRO   2           HG1      PRO   2  10.417   1.069  -1.972
    6    HD2  PRO   2           HD2      PRO   2   8.584  -0.980  -2.541
    7    HD3  PRO   2           HD1      PRO   2  10.230  -1.194  -1.915
    8    H    CYS   3           HN       CYS   3   6.595  -1.190  -1.021
    9    HA   CYS   3           HA       CYS   3   4.392   0.616  -0.286
   10    HB2  CYS   3           HB2      CYS   3   4.614  -0.762  -2.963
   11    HB3  CYS   3           HB1      CYS   3   3.513   0.528  -2.495
   12    H    LYS   4           HN       LYS   4   3.143  -0.546   1.056
   13    HA   LYS   4           HA       LYS   4   2.635  -3.376   0.407
   14    HB2  LYS   4           HB2      LYS   4   3.607  -3.075   2.616
   15    HB3  LYS   4           HB1      LYS   4   2.399  -1.866   3.020
   16    HG2  LYS   4           HG2      LYS   4   1.948  -4.013   4.095
   17    HG3  LYS   4           HG1      LYS   4   0.654  -3.536   2.997
   18    HD2  LYS   4           HD2      LYS   4   1.118  -5.897   2.747
   19    HD3  LYS   4           HD1      LYS   4   1.590  -5.040   1.282
   20    HE2  LYS   4           HE2      LYS   4   3.922  -5.063   2.030
   21    HE3  LYS   4           HE1      LYS   4   3.442  -5.932   3.487
   22    HZ1  LYS   4           HZ1      LYS   4   4.312  -7.434   1.802
   23    HZ2  LYS   4           HZ2      LYS   4   3.128  -6.916   0.698
   24    HZ3  LYS   4           HZ3      LYS   4   2.672  -7.757   2.099
   25    H    ASN   5           HN       ASN   5   0.652  -3.896  -0.328
   26    HA   ASN   5           HA       ASN   5  -1.505  -1.931   0.085
   27    HB2  ASN   5           HB2      ASN   5  -1.387  -4.167  -1.951
   28    HB3  ASN   5           HB1      ASN   5  -2.562  -2.860  -1.882
   29   HD21  ASN   5          HD21      ASN   5  -0.610  -0.796  -1.319
   30   HD22  ASN   5          HD22      ASN   5   0.278  -0.546  -2.787
   31    HA   O6H   6           HA       MSA   6  -3.046  -5.308   2.599
   32    HB1  O6H   6           HB1      MSA   6  -4.651  -4.472   4.273
   33    HB2  O6H   6           HB2      MSA   6  -4.552  -2.868   3.558
   34   HF11  O6H   6          HF11      MSA   6  -3.481  -6.065   4.835
   35   HF12  O6H   6          HF12      MSA   6  -1.912  -6.348   4.196
   36   HF13  O6H   6          HF13      MSA   6  -2.200  -6.527   5.879
   37   HF23  O6H   6          HF23      MSA   6  -3.839  -0.457   4.957
   38   HF22  O6H   6          HF22      MSA   6  -2.662  -0.308   3.716
   39   HF21  O6H   6          HF21      MSA   6  -3.986  -1.381   3.518
   40    HE1  O6H   6           HE1      MSA   6  -0.430  -4.934   6.519
   41    HE2  O6H   6           HE2      MSA   6  -1.132  -0.780   5.836
   42    HH2  O6H   6           HH2      MSA   6   0.385  -1.523   7.632
   43    HH3  O6H   6           HH3      MSA   6   1.432  -2.408   6.597
   44    HH1  O6H   6           HH1      MSA   6   0.668  -3.191   7.922
   45    HN   O6H   6           HN       MSA   6  -2.637  -2.588   1.915
   46    H    PHE   7           HN       PHE   7  -4.901  -2.987   0.757
   47    HA   PHE   7           HA       PHE   7  -7.120  -4.912   0.585
   48    HB2  PHE   7           HB2      PHE   7  -7.358  -1.982  -0.062
   49    HB3  PHE   7           HB1      PHE   7  -8.631  -3.122   0.361
   50    HD1  PHE   7           HD1      PHE   7  -8.210  -4.251   2.790
   51    HD2  PHE   7           HD2      PHE   7  -6.814  -0.438   1.513
   52    HE1  PHE   7           HE1      PHE   7  -8.047  -3.531   5.137
   53    HE2  PHE   7           HE2      PHE   7  -6.651   0.290   3.856
   54    HZ   PHE   7           HZ       PHE   7  -7.255  -1.257   5.669
   55    H    DTR   8           HN       DTR   8  -4.718  -3.287  -1.194
   56    HA   DTR   8           HA       DTR   8  -6.059  -3.890  -3.737
   57    HB2  DTR   8           HB2      DTR   8  -3.251  -4.605  -2.961
   58    HB3  DTR   8           HB1      DTR   8  -4.568  -5.685  -3.400
   59    HD1  DTR   8           HD1      DTR   8  -1.520  -4.868  -4.820
   60    HE1  DTR   8           HE1      DTR   8  -1.538  -4.733  -7.388
   61    HZ2  DTR   8           HZ2      DTR   8  -3.433  -4.436  -9.449
   62    HH2  DTR   8           HH2      DTR   8  -5.855  -4.235  -9.782
   63    HZ3  DTR   8           HZ3      DTR   8  -7.391  -4.226  -7.885
   64    HE3  DTR   8           HE3      DTR   8  -6.566  -4.424  -5.575
   65    H    LYS   9           HN       LYS   9  -6.012  -2.142  -5.162
   66    HA   LYS   9           HA       LYS   9  -3.782  -0.294  -5.020
   67    HB2  LYS   9           HB2      LYS   9  -5.951  -0.742  -7.048
   68    HB3  LYS   9           HB1      LYS   9  -4.954   0.704  -7.091
   69    HG2  LYS   9           HG2      LYS   9  -4.164  -2.138  -7.532
   70    HG3  LYS   9           HG1      LYS   9  -3.856  -0.722  -8.539
   71    HD2  LYS   9           HD2      LYS   9  -2.417   0.130  -6.608
   72    HD3  LYS   9           HD1      LYS   9  -2.521  -1.508  -5.961
   73    HE2  LYS   9           HE2      LYS   9  -0.538  -1.545  -7.172
   74    HE3  LYS   9           HE1      LYS   9  -1.707  -2.237  -8.292
   75    HZ1  LYS   9           HZ1      LYS   9  -1.881  -0.154  -9.425
   76    HZ2  LYS   9           HZ2      LYS   9  -0.245  -0.583  -9.325
   77    HZ3  LYS   9           HZ3      LYS   9  -0.871   0.610  -8.294
   78    H    THR  10           HN       THR  10  -6.605  -0.557  -3.480
   79    HA   THR  10           HA       THR  10  -7.560   2.137  -3.626
   80    HB   THR  10           HB       THR  10  -8.216   0.437  -1.280
   81    HG1  THR  10           HG1      THR  10  -9.730  -0.457  -3.274
   82   HG21  THR  10          HG21      THR  10  -9.888   1.953  -3.290
   83   HG22  THR  10          HG22      THR  10  -9.410   2.527  -1.693
   84   HG23  THR  10          HG23      THR  10 -10.500   1.150  -1.844
   85    H    PHE  11           HN       PHE  11  -5.137   0.468  -1.800
   86    HA   PHE  11           HA       PHE  11  -4.683   2.917  -0.247
   87    HB2  PHE  11           HB2      PHE  11  -5.347   1.052   1.208
   88    HB3  PHE  11           HB1      PHE  11  -4.031   0.076   0.564
   89    HD1  PHE  11           HD1      PHE  11  -1.747   0.469   1.228
   90    HD2  PHE  11           HD2      PHE  11  -4.908   2.894   2.729
   91    HE1  PHE  11           HE1      PHE  11  -0.245   1.347   2.970
   92    HE2  PHE  11           HE2      PHE  11  -3.413   3.776   4.469
   93    HZ   PHE  11           HZ       PHE  11  -1.074   3.001   4.590
   94    H    THR  12           HN       THR  12  -2.822   3.892  -1.503
   95    HA   THR  12           HA       THR  12  -0.575   2.027  -1.811
   96    HB   THR  12           HB       THR  12  -1.290   4.321  -3.650
   97    HG1  THR  12           HG1      THR  12  -2.238   1.872  -3.591
   98   HG21  THR  12          HG21      THR  12   0.546   3.506  -5.046
   99   HG22  THR  12          HG22      THR  12   0.924   2.275  -3.839
  100   HG23  THR  12          HG23      THR  12   1.127   3.984  -3.452
  101    H    SER  13           HN       SER  13   0.818   2.546  -0.266
  102    HA   SER  13           HA       SER  13   1.632   5.358  -0.050
  103    HB2  SER  13           HB2      SER  13   1.397   3.381   2.236
  104    HB3  SER  13           HB1      SER  13   1.989   5.040   2.365
  105    HG   SER  13           HG       SER  13  -0.361   5.092   1.137
  106    H    CYS  14           HN       CYS  14   3.775   5.599  -0.497
  107    HA   CYS  14           HA       CYS  14   5.482   3.217  -0.222
  108    HB2  CYS  14           HB2      CYS  14   5.488   5.243  -2.463
  109    HB3  CYS  14           HB1      CYS  14   6.693   3.976  -2.258
  110    H    LYS  15           HN       LYS  15   6.834   3.582   1.368
  111    HA   LYS  15           HA       LYS  15   8.638   5.796   1.284
  112    HB2  LYS  15           HB2      LYS  15   8.113   6.598   3.618
  113    HB3  LYS  15           HB1      LYS  15   6.928   7.026   2.400
  114    HG2  LYS  15           HG2      LYS  15   6.512   4.587   4.070
  115    HG3  LYS  15           HG1      LYS  15   6.161   6.181   4.732
  116    HD2  LYS  15           HD2      LYS  15   5.050   5.462   2.062
  117    HD3  LYS  15           HD1      LYS  15   4.307   4.769   3.503
  118    HE2  LYS  15           HE2      LYS  15   3.192   6.837   2.784
  119    HE3  LYS  15           HE1      LYS  15   3.891   6.986   4.391
  120    HZ1  LYS  15           HZ1      LYS  15   5.670   8.275   3.539
  121    HZ2  LYS  15           HZ2      LYS  15   4.239   8.932   2.912
  122    HZ3  LYS  15           HZ3      LYS  15   5.228   7.970   1.929
  123    H21  OCA 101           HA1      OCT   1   7.426  -1.575   1.580
  124    H22  OCA 101           HA2      OCT   1   7.524  -3.336   1.581
  125    H31  OCA 101           HB1      OCT   1   9.892  -3.155   2.291
  126    H32  OCA 101           HB2      OCT   1   9.692  -1.405   2.397
  127    H41  OCA 101           HC1      OCT   1   7.676  -2.977   3.839
  128    H42  OCA 101           HC2      OCT   1   9.321  -3.124   4.461
  129    H51  OCA 101           HD1      OCT   1   9.461  -0.868   4.980
  130    H52  OCA 101           HD2      OCT   1   8.176  -0.428   3.853
  131    H61  OCA 101           HE1      OCT   1   6.498  -1.126   5.292
  132    H62  OCA 101           HE2      OCT   1   7.585  -2.169   6.213
  133    H71  OCA 101           HF1      OCT   1   7.612   0.852   6.208
  134    H72  OCA 101           HF2      OCT   1   8.703  -0.189   7.129
  135    H81  OCA 101           HG1      OCT   1   7.219  -0.000   8.781
  136    H82  OCA 101           HG2      OCT   1   6.227  -1.119   7.847
  137    H83  OCA 101           HG3      OCT   1   5.967   0.620   7.704
  Start of MODEL   18
    1    HA   PRO   2           HA       PRO   2   8.946  -0.612   1.686
    2    HB2  PRO   2           HB2      PRO   2   9.278   1.343  -0.110
    3    HB3  PRO   2           HB1      PRO   2  10.637   0.354   0.434
    4    HG2  PRO   2           HG2      PRO   2   9.191   0.312  -2.148
    5    HG3  PRO   2           HG1      PRO   2  10.864  -0.134  -1.785
    6    HD2  PRO   2           HD2      PRO   2   8.618  -1.876  -2.086
    7    HD3  PRO   2           HD1      PRO   2  10.279  -2.313  -1.641
    8    H    CYS   3           HN       CYS   3   6.915  -1.750  -0.705
    9    HA   CYS   3           HA       CYS   3   4.832   0.181   0.042
   10    HB2  CYS   3           HB2      CYS   3   5.225  -1.042  -2.697
   11    HB3  CYS   3           HB1      CYS   3   3.908   0.028  -2.231
   12    H    LYS   4           HN       LYS   4   3.227  -0.837   1.081
   13    HA   LYS   4           HA       LYS   4   2.647  -3.633   0.362
   14    HB2  LYS   4           HB2      LYS   4   3.598  -3.510   2.616
   15    HB3  LYS   4           HB1      LYS   4   2.406  -2.300   3.069
   16    HG2  LYS   4           HG2      LYS   4   1.783  -4.447   3.970
   17    HG3  LYS   4           HG1      LYS   4   0.622  -3.956   2.737
   18    HD2  LYS   4           HD2      LYS   4   1.823  -5.393   1.106
   19    HD3  LYS   4           HD1      LYS   4   2.863  -5.950   2.419
   20    HE2  LYS   4           HE2      LYS   4   0.866  -6.774   3.614
   21    HE3  LYS   4           HE1      LYS   4  -0.129  -6.279   2.249
   22    HZ1  LYS   4           HZ1      LYS   4   0.333  -8.612   2.109
   23    HZ2  LYS   4           HZ2      LYS   4   2.006  -8.343   2.219
   24    HZ3  LYS   4           HZ3      LYS   4   1.151  -7.821   0.847
   25    H    ASN   5           HN       ASN   5   0.665  -3.948  -0.436
   26    HA   ASN   5           HA       ASN   5  -1.375  -1.891   0.089
   27    HB2  ASN   5           HB2      ASN   5  -1.385  -3.974  -2.105
   28    HB3  ASN   5           HB1      ASN   5  -2.454  -2.587  -1.953
   29   HD21  ASN   5          HD21      ASN   5  -1.692  -0.537  -2.503
   30   HD22  ASN   5          HD22      ASN   5  -0.243  -0.325  -3.430
   31    HA   O6H   6           HA       MSA   6  -2.985  -5.329   2.429
   32    HB1  O6H   6           HB1      MSA   6  -4.573  -4.552   4.140
   33    HB2  O6H   6           HB2      MSA   6  -4.495  -2.928   3.463
   34   HF11  O6H   6          HF11      MSA   6  -2.467  -6.538   5.873
   35   HF12  O6H   6          HF12      MSA   6  -1.795  -6.532   4.292
   36   HF13  O6H   6          HF13      MSA   6  -3.438  -6.093   4.528
   37   HF23  O6H   6          HF23      MSA   6  -3.237  -1.258   2.973
   38   HF22  O6H   6          HF22      MSA   6  -2.612  -0.153   4.131
   39   HF21  O6H   6          HF21      MSA   6  -4.089  -0.974   4.437
   40    HE1  O6H   6           HE1      MSA   6  -0.396  -5.051   6.404
   41    HE2  O6H   6           HE2      MSA   6  -0.952  -0.897   5.616
   42    HH2  O6H   6           HH2      MSA   6   1.156  -3.486   7.304
   43    HH3  O6H   6           HH3      MSA   6   1.371  -2.020   6.435
   44    HH1  O6H   6           HH1      MSA   6   0.373  -2.050   7.832
   45    HN   O6H   6           HN       MSA   6  -2.621  -2.593   1.819
   46    H    PHE   7           HN       PHE   7  -4.917  -2.985   0.673
   47    HA   PHE   7           HA       PHE   7  -7.048  -5.000   0.441
   48    HB2  PHE   7           HB2      PHE   7  -7.436  -2.081  -0.160
   49    HB3  PHE   7           HB1      PHE   7  -8.639  -3.285   0.286
   50    HD1  PHE   7           HD1      PHE   7  -8.249  -4.345   2.693
   51    HD2  PHE   7           HD2      PHE   7  -6.804  -0.554   1.411
   52    HE1  PHE   7           HE1      PHE   7  -8.073  -3.620   5.038
   53    HE2  PHE   7           HE2      PHE   7  -6.629   0.180   3.750
   54    HZ   PHE   7           HZ       PHE   7  -7.256  -1.356   5.567
   55    H    DTR   8           HN       DTR   8  -4.707  -3.223  -1.307
   56    HA   DTR   8           HA       DTR   8  -6.047  -3.874  -3.843
   57    HB2  DTR   8           HB2      DTR   8  -3.106  -4.177  -3.310
   58    HB3  DTR   8           HB1      DTR   8  -4.279  -5.488  -3.402
   59    HD1  DTR   8           HD1      DTR   8  -5.263  -6.090  -5.826
   60    HE1  DTR   8           HE1      DTR   8  -4.385  -5.627  -8.204
   61    HZ2  DTR   8           HZ2      DTR   8  -2.493  -3.933  -9.440
   62    HH2  DTR   8           HH2      DTR   8  -0.850  -2.199  -8.874
   63    HZ3  DTR   8           HZ3      DTR   8  -0.521  -1.477  -6.562
   64    HE3  DTR   8           HE3      DTR   8  -1.819  -2.468  -4.724
   65    H    LYS   9           HN       LYS   9  -6.299  -2.049  -5.137
   66    HA   LYS   9           HA       LYS   9  -4.097  -0.149  -5.253
   67    HB2  LYS   9           HB2      LYS   9  -5.316   0.722  -7.255
   68    HB3  LYS   9           HB1      LYS   9  -4.857  -0.969  -7.379
   69    HG2  LYS   9           HG2      LYS   9  -7.145  -1.617  -6.764
   70    HG3  LYS   9           HG1      LYS   9  -7.592   0.088  -6.703
   71    HD2  LYS   9           HD2      LYS   9  -8.266  -0.889  -8.821
   72    HD3  LYS   9           HD1      LYS   9  -7.001   0.315  -9.075
   73    HE2  LYS   9           HE2      LYS   9  -5.338  -1.425  -9.291
   74    HE3  LYS   9           HE1      LYS   9  -6.536  -2.660  -8.903
   75    HZ1  LYS   9           HZ1      LYS   9  -6.651  -0.878 -11.280
   76    HZ2  LYS   9           HZ2      LYS   9  -7.707  -2.155 -10.923
   77    HZ3  LYS   9           HZ3      LYS   9  -6.087  -2.477 -11.297
   78    H    THR  10           HN       THR  10  -6.806  -0.478  -3.472
   79    HA   THR  10           HA       THR  10  -7.772   2.224  -3.506
   80    HB   THR  10           HB       THR  10  -8.240   0.153  -1.354
   81    HG1  THR  10           HG1      THR  10  -9.547   0.521  -3.872
   82   HG21  THR  10          HG21      THR  10  -9.929   2.455  -2.355
   83   HG22  THR  10          HG22      THR  10  -9.031   2.417  -0.838
   84   HG23  THR  10          HG23      THR  10 -10.384   1.316  -1.089
   85    H    PHE  11           HN       PHE  11  -5.229   0.537  -1.878
   86    HA   PHE  11           HA       PHE  11  -4.800   2.885  -0.167
   87    HB2  PHE  11           HB2      PHE  11  -5.455   0.821   1.076
   88    HB3  PHE  11           HB1      PHE  11  -3.981   0.059   0.489
   89    HD1  PHE  11           HD1      PHE  11  -5.410   2.434   2.831
   90    HD2  PHE  11           HD2      PHE  11  -1.781   0.849   1.262
   91    HE1  PHE  11           HE1      PHE  11  -4.177   3.383   4.736
   92    HE2  PHE  11           HE2      PHE  11  -0.543   1.793   3.168
   93    HZ   PHE  11           HZ       PHE  11  -1.742   3.061   4.908
   94    H    THR  12           HN       THR  12  -2.948   3.981  -1.325
   95    HA   THR  12           HA       THR  12  -0.692   2.172  -1.849
   96    HB   THR  12           HB       THR  12  -1.323   4.726  -3.344
   97    HG1  THR  12           HG1      THR  12  -2.768   2.772  -3.622
   98   HG21  THR  12          HG21      THR  12   0.653   2.507  -3.891
   99   HG22  THR  12          HG22      THR  12   1.054   4.126  -3.311
  100   HG23  THR  12          HG23      THR  12   0.369   3.909  -4.923
  101    H    SER  13           HN       SER  13   0.742   2.501  -0.262
  102    HA   SER  13           HA       SER  13   1.492   5.275   0.323
  103    HB2  SER  13           HB2      SER  13   1.250   3.018   2.323
  104    HB3  SER  13           HB1      SER  13   1.938   4.604   2.677
  105    HG   SER  13           HG       SER  13  -0.398   5.023   1.533
  106    H    CYS  14           HN       CYS  14   3.493   5.537  -0.525
  107    HA   CYS  14           HA       CYS  14   5.499   3.463   0.031
  108    HB2  CYS  14           HB2      CYS  14   5.153   5.045  -2.529
  109    HB3  CYS  14           HB1      CYS  14   6.538   4.019  -2.170
  110    H    LYS  15           HN       LYS  15   7.289   4.226   0.977
  111    HA   LYS  15           HA       LYS  15   7.338   6.967   1.781
  112    HB2  LYS  15           HB2      LYS  15   9.390   6.329   3.018
  113    HB3  LYS  15           HB1      LYS  15   8.023   5.280   3.364
  114    HG2  LYS  15           HG2      LYS  15   8.965   3.633   1.751
  115    HG3  LYS  15           HG1      LYS  15  10.384   4.670   1.602
  116    HD2  LYS  15           HD2      LYS  15  10.596   4.487   4.127
  117    HD3  LYS  15           HD1      LYS  15   9.407   3.186   4.028
  118    HE2  LYS  15           HE2      LYS  15  11.510   2.118   3.990
  119    HE3  LYS  15           HE1      LYS  15  10.948   2.110   2.317
  120    HZ1  LYS  15           HZ1      LYS  15  13.008   3.856   3.542
  121    HZ2  LYS  15           HZ2      LYS  15  12.308   4.205   2.038
  122    HZ3  LYS  15           HZ3      LYS  15  13.190   2.772   2.247
  123    H21  OCA 101           HA1      OCT   1   8.972  -1.953   2.427
  124    H22  OCA 101           HA2      OCT   1   9.048  -3.701   2.652
  125    H31  OCA 101           HB1      OCT   1   6.751  -1.940   2.598
  126    H32  OCA 101           HB2      OCT   1   6.582  -3.267   1.447
  127    H41  OCA 101           HC1      OCT   1   5.744  -4.284   3.307
  128    H42  OCA 101           HC2      OCT   1   7.452  -4.680   3.516
  129    H51  OCA 101           HD1      OCT   1   7.476  -3.609   5.461
  130    H52  OCA 101           HD2      OCT   1   6.977  -2.118   4.658
  131    H61  OCA 101           HE1      OCT   1   4.813  -2.347   5.288
  132    H62  OCA 101           HE2      OCT   1   4.845  -4.104   5.123
  133    H71  OCA 101           HF1      OCT   1   6.114  -4.251   7.237
  134    H72  OCA 101           HF2      OCT   1   4.529  -3.503   7.452
  135    H81  OCA 101           HG1      OCT   1   6.488  -2.417   8.644
  136    H82  OCA 101           HG2      OCT   1   5.463  -1.355   7.678
  137    H83  OCA 101           HG3      OCT   1   7.026  -1.884   7.051
  Start of MODEL   19
    1    HA   PRO   2           HA       PRO   2   8.692  -0.041   1.863
    2    HB2  PRO   2           HB2      PRO   2   9.038   1.062  -0.785
    3    HB3  PRO   2           HB1      PRO   2  10.153   1.114   0.580
    4    HG2  PRO   2           HG2      PRO   2  10.624  -0.303  -1.709
    5    HG3  PRO   2           HG1      PRO   2  11.304  -0.730  -0.129
    6    HD2  PRO   2           HD2      PRO   2   8.932  -1.888  -1.550
    7    HD3  PRO   2           HD1      PRO   2  10.212  -2.715  -0.633
    8    H    CYS   3           HN       CYS   3   6.876  -1.575  -0.569
    9    HA   CYS   3           HA       CYS   3   4.724   0.415  -0.269
   10    HB2  CYS   3           HB2      CYS   3   5.302  -1.492  -2.546
   11    HB3  CYS   3           HB1      CYS   3   3.813  -0.564  -2.402
   12    H    LYS   4           HN       LYS   4   3.028  -0.266   0.897
   13    HA   LYS   4           HA       LYS   4   2.539  -3.167   1.058
   14    HB2  LYS   4           HB2      LYS   4   3.531  -1.991   3.148
   15    HB3  LYS   4           HB1      LYS   4   1.939  -1.279   3.322
   16    HG2  LYS   4           HG2      LYS   4   2.121  -3.218   4.731
   17    HG3  LYS   4           HG1      LYS   4   0.968  -3.542   3.435
   18    HD2  LYS   4           HD2      LYS   4   2.607  -4.823   2.225
   19    HD3  LYS   4           HD1      LYS   4   3.865  -4.385   3.382
   20    HE2  LYS   4           HE2      LYS   4   3.029  -6.664   3.749
   21    HE3  LYS   4           HE1      LYS   4   2.718  -5.617   5.132
   22    HZ1  LYS   4           HZ1      LYS   4   0.822  -7.055   4.512
   23    HZ2  LYS   4           HZ2      LYS   4   0.714  -6.235   3.030
   24    HZ3  LYS   4           HZ3      LYS   4   0.451  -5.406   4.480
   25    H    ASN   5           HN       ASN   5   0.726  -3.502  -0.092
   26    HA   ASN   5           HA       ASN   5  -1.499  -1.595   0.291
   27    HB2  ASN   5           HB2      ASN   5  -1.069  -3.529  -2.003
   28    HB3  ASN   5           HB1      ASN   5  -2.360  -2.342  -1.869
   29   HD21  ASN   5          HD21      ASN   5   1.009  -2.857  -2.504
   30   HD22  ASN   5          HD22      ASN   5   1.327  -1.292  -3.167
   31    HA   O6H   6           HA       MSA   6  -3.013  -5.262   2.317
   32    HB1  O6H   6           HB1      MSA   6  -4.866  -4.709   3.861
   33    HB2  O6H   6           HB2      MSA   6  -4.814  -3.044   3.293
   34   HF11  O6H   6          HF11      MSA   6  -3.204  -6.604   5.540
   35   HF12  O6H   6          HF12      MSA   6  -3.289  -6.184   3.877
   36   HF13  O6H   6          HF13      MSA   6  -1.782  -6.620   4.576
   37   HF23  O6H   6          HF23      MSA   6  -3.207  -0.238   4.271
   38   HF22  O6H   6          HF22      MSA   6  -3.903  -1.360   3.172
   39   HF21  O6H   6          HF21      MSA   6  -4.664  -1.047   4.678
   40    HE1  O6H   6           HE1      MSA   6  -0.894  -5.108   6.516
   41    HE2  O6H   6           HE2      MSA   6  -1.765  -0.959   6.049
   42    HH2  O6H   6           HH2      MSA   6   0.826  -2.867   7.050
   43    HH3  O6H   6           HH3      MSA   6  -0.281  -3.194   8.322
   44    HH1  O6H   6           HH1      MSA   6  -0.171  -1.610   7.661
   45    HN   O6H   6           HN       MSA   6  -2.863  -2.474   1.845
   46    H    PHE   7           HN       PHE   7  -5.018  -3.039   0.469
   47    HA   PHE   7           HA       PHE   7  -6.913  -5.239  -0.019
   48    HB2  PHE   7           HB2      PHE   7  -7.561  -2.372  -0.617
   49    HB3  PHE   7           HB1      PHE   7  -8.647  -3.697  -0.219
   50    HD1  PHE   7           HD1      PHE   7  -7.027  -0.817   0.975
   51    HD2  PHE   7           HD2      PHE   7  -8.445  -4.637   2.210
   52    HE1  PHE   7           HE1      PHE   7  -7.075  -0.040   3.307
   53    HE2  PHE   7           HE2      PHE   7  -8.494  -3.864   4.544
   54    HZ   PHE   7           HZ       PHE   7  -7.811  -1.569   5.098
   55    H    DTR   8           HN       DTR   8  -4.601  -3.204  -1.491
   56    HA   DTR   8           HA       DTR   8  -5.735  -3.737  -4.149
   57    HB2  DTR   8           HB2      DTR   8  -2.826  -3.998  -3.443
   58    HB3  DTR   8           HB1      DTR   8  -3.947  -5.321  -3.757
   59    HD1  DTR   8           HD1      DTR   8  -1.587  -3.034  -5.496
   60    HE1  DTR   8           HE1      DTR   8  -1.792  -3.309  -8.052
   61    HZ2  DTR   8           HZ2      DTR   8  -3.541  -4.540  -9.887
   62    HH2  DTR   8           HH2      DTR   8  -5.606  -5.866  -9.933
   63    HZ3  DTR   8           HZ3      DTR   8  -6.753  -6.484  -7.868
   64    HE3  DTR   8           HE3      DTR   8  -5.883  -5.800  -5.672
   65    H    LYS   9           HN       LYS   9  -5.944  -1.840  -5.347
   66    HA   LYS   9           HA       LYS   9  -3.853   0.158  -5.120
   67    HB2  LYS   9           HB2      LYS   9  -4.903   1.134  -7.136
   68    HB3  LYS   9           HB1      LYS   9  -4.456  -0.552  -7.347
   69    HG2  LYS   9           HG2      LYS   9  -6.818  -1.180  -6.907
   70    HG3  LYS   9           HG1      LYS   9  -7.220   0.539  -6.861
   71    HD2  LYS   9           HD2      LYS   9  -7.711  -0.362  -9.056
   72    HD3  LYS   9           HD1      LYS   9  -6.362   0.769  -9.165
   73    HE2  LYS   9           HE2      LYS   9  -4.811  -1.180  -9.057
   74    HE3  LYS   9           HE1      LYS   9  -6.213  -2.243  -9.139
   75    HZ1  LYS   9           HZ1      LYS   9  -5.190  -1.925 -11.307
   76    HZ2  LYS   9           HZ2      LYS   9  -5.433  -0.252 -11.204
   77    HZ3  LYS   9           HZ3      LYS   9  -6.766  -1.297 -11.290
   78    H    THR  10           HN       THR  10  -6.644  -0.391  -3.540
   79    HA   THR  10           HA       THR  10  -7.762   2.253  -3.556
   80    HB   THR  10           HB       THR  10  -8.299   0.066  -1.543
   81    HG1  THR  10           HG1      THR  10  -9.582  -0.894  -2.999
   82   HG21  THR  10          HG21      THR  10  -9.241   2.265  -1.000
   83   HG22  THR  10          HG22      THR  10 -10.510   1.107  -1.400
   84   HG23  THR  10          HG23      THR  10 -10.021   2.323  -2.582
   85    H    PHE  11           HN       PHE  11  -5.438   0.510  -1.596
   86    HA   PHE  11           HA       PHE  11  -5.011   2.974  -0.062
   87    HB2  PHE  11           HB2      PHE  11  -6.069   1.195   1.323
   88    HB3  PHE  11           HB1      PHE  11  -4.665   0.178   1.019
   89    HD1  PHE  11           HD1      PHE  11  -2.394   0.994   1.819
   90    HD2  PHE  11           HD2      PHE  11  -6.064   2.765   3.047
   91    HE1  PHE  11           HE1      PHE  11  -1.263   1.979   3.770
   92    HE2  PHE  11           HE2      PHE  11  -4.938   3.756   4.996
   93    HZ   PHE  11           HZ       PHE  11  -2.535   3.362   5.359
   94    H    THR  12           HN       THR  12  -2.862   3.710  -0.958
   95    HA   THR  12           HA       THR  12  -0.859   1.575  -1.137
   96    HB   THR  12           HB       THR  12  -1.192   3.872  -3.084
   97    HG1  THR  12           HG1      THR  12  -1.815   1.096  -3.232
   98   HG21  THR  12          HG21      THR  12   1.151   3.233  -2.756
   99   HG22  THR  12          HG22      THR  12   0.583   2.765  -4.358
  100   HG23  THR  12          HG23      THR  12   0.743   1.550  -3.091
  101    H    SER  13           HN       SER  13   0.845   1.983   0.100
  102    HA   SER  13           HA       SER  13   1.598   4.784   0.568
  103    HB2  SER  13           HB2      SER  13   1.722   2.510   2.561
  104    HB3  SER  13           HB1      SER  13   2.342   4.138   2.834
  105    HG   SER  13           HG       SER  13  -0.108   3.267   3.245
  106    H    CYS  14           HN       CYS  14   3.427   5.074  -0.608
  107    HA   CYS  14           HA       CYS  14   5.597   3.117  -0.251
  108    HB2  CYS  14           HB2      CYS  14   4.907   4.611  -2.795
  109    HB3  CYS  14           HB1      CYS  14   6.303   3.563  -2.574
  110    H    LYS  15           HN       LYS  15   7.338   4.041   0.647
  111    HA   LYS  15           HA       LYS  15   8.055   6.752  -0.120
  112    HB2  LYS  15           HB2      LYS  15   6.641   6.902   1.960
  113    HB3  LYS  15           HB1      LYS  15   7.879   5.973   2.792
  114    HG2  LYS  15           HG2      LYS  15   8.083   8.382   3.203
  115    HG3  LYS  15           HG1      LYS  15   9.508   7.715   2.405
  116    HD2  LYS  15           HD2      LYS  15   8.914   9.836   1.392
  117    HD3  LYS  15           HD1      LYS  15   8.644   8.525   0.241
  118    HE2  LYS  15           HE2      LYS  15   6.229   8.538   0.992
  119    HE3  LYS  15           HE1      LYS  15   6.594  10.043   1.838
  120    HZ1  LYS  15           HZ1      LYS  15   6.884   9.572  -1.081
  121    HZ2  LYS  15           HZ2      LYS  15   7.263  11.019  -0.280
  122    HZ3  LYS  15           HZ3      LYS  15   5.660  10.477  -0.336
  123    H21  OCA 101           HA1      OCT   1   7.168  -1.286   2.322
  124    H22  OCA 101           HA2      OCT   1   6.963  -2.939   2.896
  125    H31  OCA 101           HB1      OCT   1   8.788  -2.827   4.294
  126    H32  OCA 101           HB2      OCT   1   9.572  -1.566   3.340
  127    H41  OCA 101           HC1      OCT   1   8.740  -0.727   5.500
  128    H42  OCA 101           HC2      OCT   1   7.972   0.071   4.127
  129    H51  OCA 101           HD1      OCT   1   6.375  -2.162   4.713
  130    H52  OCA 101           HD2      OCT   1   6.774  -1.433   6.268
  131    H61  OCA 101           HE1      OCT   1   5.165  -0.356   4.016
  132    H62  OCA 101           HE2      OCT   1   4.906  -0.223   5.756
  133    H71  OCA 101           HF1      OCT   1   6.710   1.424   5.906
  134    H72  OCA 101           HF2      OCT   1   6.987   1.285   4.166
  135    H81  OCA 101           HG1      OCT   1   5.415   3.158   5.294
  136    H82  OCA 101           HG2      OCT   1   4.224   1.898   4.966
  137    H83  OCA 101           HG3      OCT   1   5.202   2.553   3.651
  Start of MODEL   20
    1    HA   PRO   2           HA       PRO   2   8.849   0.293   1.820
    2    HB2  PRO   2           HB2      PRO   2   9.093   1.520  -0.756
    3    HB3  PRO   2           HB1      PRO   2  10.277   1.489   0.552
    4    HG2  PRO   2           HG2      PRO   2  10.584   0.208  -1.873
    5    HG3  PRO   2           HG1      PRO   2  11.436  -0.232  -0.383
    6    HD2  PRO   2           HD2      PRO   2   9.024  -1.488  -1.631
    7    HD3  PRO   2           HD1      PRO   2  10.400  -2.254  -0.808
    8    H    CYS   3           HN       CYS   3   7.030  -1.267  -0.610
    9    HA   CYS   3           HA       CYS   3   4.873   0.723  -0.323
   10    HB2  CYS   3           HB2      CYS   3   5.330  -1.185  -2.633
   11    HB3  CYS   3           HB1      CYS   3   4.055   0.023  -2.517
   12    H    LYS   4           HN       LYS   4   3.104   0.011   0.717
   13    HA   LYS   4           HA       LYS   4   2.610  -2.888   0.763
   14    HB2  LYS   4           HB2      LYS   4   3.579  -2.217   2.917
   15    HB3  LYS   4           HB1      LYS   4   2.328  -0.993   3.105
   16    HG2  LYS   4           HG2      LYS   4   1.977  -3.081   4.429
   17    HG3  LYS   4           HG1      LYS   4   0.638  -2.631   3.376
   18    HD2  LYS   4           HD2      LYS   4   1.081  -5.040   3.300
   19    HD3  LYS   4           HD1      LYS   4   1.346  -4.279   1.731
   20    HE2  LYS   4           HE2      LYS   4   3.765  -4.250   2.171
   21    HE3  LYS   4           HE1      LYS   4   3.484  -5.037   3.725
   22    HZ1  LYS   4           HZ1      LYS   4   2.627  -6.959   2.605
   23    HZ2  LYS   4           HZ2      LYS   4   4.150  -6.592   1.951
   24    HZ3  LYS   4           HZ3      LYS   4   2.741  -6.199   1.096
   25    H    ASN   5           HN       ASN   5   0.750  -3.336  -0.140
   26    HA   ASN   5           HA       ASN   5  -1.486  -1.445   0.226
   27    HB2  ASN   5           HB2      ASN   5  -1.260  -3.496  -1.985
   28    HB3  ASN   5           HB1      ASN   5  -2.376  -2.139  -1.883
   29   HD21  ASN   5          HD21      ASN   5  -1.644  -0.069  -2.370
   30   HD22  ASN   5          HD22      ASN   5  -0.157   0.199  -3.215
   31    HA   O6H   6           HA       MSA   6  -2.749  -5.076   2.474
   32    HB1  O6H   6           HB1      MSA   6  -4.548  -4.534   4.089
   33    HB2  O6H   6           HB2      MSA   6  -4.610  -2.900   3.438
   34   HF11  O6H   6          HF11      MSA   6  -4.105  -1.317   3.375
   35   HF12  O6H   6          HF12      MSA   6  -3.018  -0.085   3.875
   36   HF13  O6H   6          HF13      MSA   6  -4.318  -0.548   4.895
   37   HF23  O6H   6          HF23      MSA   6  -1.884  -6.017   3.965
   38   HF22  O6H   6          HF22      MSA   6  -1.730  -6.351   5.642
   39   HF21  O6H   6          HF21      MSA   6  -3.278  -6.038   4.969
   40    HE1  O6H   6           HE1      MSA   6  -1.575  -0.518   5.967
   41    HE2  O6H   6           HE2      MSA   6  -0.452  -4.587   6.576
   42    HH2  O6H   6           HH2      MSA   6   0.993  -1.591   6.835
   43    HH3  O6H   6           HH3      MSA   6   0.580  -2.883   7.889
   44    HH1  O6H   6           HH1      MSA   6  -0.195  -1.359   8.054
   45    HN   O6H   6           HN       MSA   6  -2.744  -2.308   1.878
   46    H    PHE   7           HN       PHE   7  -4.934  -3.017   0.656
   47    HA   PHE   7           HA       PHE   7  -6.763  -5.298   0.341
   48    HB2  PHE   7           HB2      PHE   7  -7.553  -2.477  -0.292
   49    HB3  PHE   7           HB1      PHE   7  -8.565  -3.828   0.206
   50    HD1  PHE   7           HD1      PHE   7  -7.125  -0.830   1.222
   51    HD2  PHE   7           HD2      PHE   7  -8.020  -4.739   2.643
   52    HE1  PHE   7           HE1      PHE   7  -7.028  -0.005   3.534
   53    HE2  PHE   7           HE2      PHE   7  -7.922  -3.923   4.962
   54    HZ   PHE   7           HZ       PHE   7  -7.415  -1.551   5.409
   55    H    DTR   8           HN       DTR   8  -4.619  -3.220  -1.317
   56    HA   DTR   8           HA       DTR   8  -5.822  -3.978  -3.889
   57    HB2  DTR   8           HB2      DTR   8  -2.901  -4.002  -3.207
   58    HB3  DTR   8           HB1      DTR   8  -3.929  -5.375  -3.614
   59    HD1  DTR   8           HD1      DTR   8  -1.671  -2.866  -5.175
   60    HE1  DTR   8           HE1      DTR   8  -1.798  -3.007  -7.747
   61    HZ2  DTR   8           HZ2      DTR   8  -3.434  -4.238  -9.687
   62    HH2  DTR   8           HH2      DTR   8  -5.405  -5.691  -9.855
   63    HZ3  DTR   8           HZ3      DTR   8  -6.553  -6.492  -7.855
   64    HE3  DTR   8           HE3      DTR   8  -5.776  -5.876  -5.606
   65    H    LYS   9           HN       LYS   9  -6.401  -2.135  -5.042
   66    HA   LYS   9           HA       LYS   9  -4.347  -0.111  -5.363
   67    HB2  LYS   9           HB2      LYS   9  -5.652   0.593  -7.308
   68    HB3  LYS   9           HB1      LYS   9  -5.345  -1.139  -7.353
   69    HG2  LYS   9           HG2      LYS   9  -7.615  -1.523  -6.447
   70    HG3  LYS   9           HG1      LYS   9  -7.907   0.210  -6.544
   71    HD2  LYS   9           HD2      LYS   9  -8.872  -0.766  -8.480
   72    HD3  LYS   9           HD1      LYS   9  -7.399   0.056  -8.998
   73    HE2  LYS   9           HE2      LYS   9  -6.204  -2.021  -9.093
   74    HE3  LYS   9           HE1      LYS   9  -7.561  -2.886  -8.372
   75    HZ1  LYS   9           HZ1      LYS   9  -8.883  -2.290 -10.345
   76    HZ2  LYS   9           HZ2      LYS   9  -7.543  -3.250 -10.726
   77    HZ3  LYS   9           HZ3      LYS   9  -7.510  -1.583 -11.043
   78    H    THR  10           HN       THR  10  -6.937  -0.505  -3.373
   79    HA   THR  10           HA       THR  10  -8.031   2.146  -3.465
   80    HB   THR  10           HB       THR  10  -8.316   0.204  -1.179
   81    HG1  THR  10           HG1      THR  10  -9.622   0.217  -3.721
   82   HG21  THR  10          HG21      THR  10 -10.188   2.257  -2.372
   83   HG22  THR  10          HG22      THR  10  -9.280   2.441  -0.870
   84   HG23  THR  10          HG23      THR  10 -10.544   1.217  -0.995
   85    H    PHE  11           HN       PHE  11  -5.433   0.576  -1.757
   86    HA   PHE  11           HA       PHE  11  -4.905   3.076  -0.319
   87    HB2  PHE  11           HB2      PHE  11  -5.748   1.360   1.233
   88    HB3  PHE  11           HB1      PHE  11  -4.462   0.270   0.725
   89    HD1  PHE  11           HD1      PHE  11  -5.327   3.177   2.729
   90    HD2  PHE  11           HD2      PHE  11  -2.146   0.689   1.389
   91    HE1  PHE  11           HE1      PHE  11  -3.872   4.094   4.487
   92    HE2  PHE  11           HE2      PHE  11  -0.687   1.600   3.145
   93    HZ   PHE  11           HZ       PHE  11  -1.548   3.305   4.696
   94    H    THR  12           HN       THR  12  -2.860   3.861  -1.409
   95    HA   THR  12           HA       THR  12  -0.839   1.760  -1.678
   96    HB   THR  12           HB       THR  12  -1.685   2.195  -3.912
   97    HG1  THR  12           HG1      THR  12   0.592   3.476  -4.432
   98   HG21  THR  12          HG21      THR  12  -2.553   4.455  -3.614
   99   HG22  THR  12          HG22      THR  12  -1.441   4.393  -4.981
  100   HG23  THR  12          HG23      THR  12  -0.912   5.078  -3.444
  101    H    SER  13           HN       SER  13   0.753   2.196  -0.341
  102    HA   SER  13           HA       SER  13   1.659   4.975  -0.116
  103    HB2  SER  13           HB2      SER  13   1.437   2.989   2.155
  104    HB3  SER  13           HB1      SER  13   2.126   4.610   2.275
  105    HG   SER  13           HG       SER  13  -0.322   4.682   1.136
  106    H    CYS  14           HN       CYS  14   3.664   5.061  -0.998
  107    HA   CYS  14           HA       CYS  14   5.504   2.837  -0.436
  108    HB2  CYS  14           HB2      CYS  14   5.488   4.874  -2.670
  109    HB3  CYS  14           HB1      CYS  14   6.834   3.782  -2.362
  110    H    LYS  15           HN       LYS  15   7.067   3.213   0.962
  111    HA   LYS  15           HA       LYS  15   7.346   5.622   2.353
  112    HB2  LYS  15           HB2      LYS  15   8.053   3.425   3.246
  113    HB3  LYS  15           HB1      LYS  15   9.384   3.402   2.094
  114    HG2  LYS  15           HG2      LYS  15  10.184   5.539   3.125
  115    HG3  LYS  15           HG1      LYS  15   8.966   5.307   4.378
  116    HD2  LYS  15           HD2      LYS  15   9.996   3.186   4.996
  117    HD3  LYS  15           HD1      LYS  15  11.201   3.391   3.721
  118    HE2  LYS  15           HE2      LYS  15  10.790   5.184   6.110
  119    HE3  LYS  15           HE1      LYS  15  12.123   4.054   5.866
  120    HZ1  LYS  15           HZ1      LYS  15  12.971   5.352   4.114
  121    HZ2  LYS  15           HZ2      LYS  15  12.585   6.461   5.341
  122    HZ3  LYS  15           HZ3      LYS  15  11.563   6.291   3.999
  123    H21  OCA 101           HA1      OCT   1   7.418  -1.036   2.310
  124    H22  OCA 101           HA2      OCT   1   7.368  -2.699   2.890
  125    H31  OCA 101           HB1      OCT   1   9.591  -0.711   3.347
  126    H32  OCA 101           HB2      OCT   1   9.607  -2.395   3.878
  127    H41  OCA 101           HC1      OCT   1   7.188  -1.404   4.815
  128    H42  OCA 101           HC2      OCT   1   8.646  -1.702   5.765
  129    H51  OCA 101           HD1      OCT   1   8.642   0.845   4.311
  130    H52  OCA 101           HD2      OCT   1   7.393   0.706   5.550
  131    H61  OCA 101           HE1      OCT   1   9.548  -0.285   6.870
  132    H62  OCA 101           HE2      OCT   1  10.312   0.916   5.827
  133    H71  OCA 101           HF1      OCT   1   9.734   1.942   7.936
  134    H72  OCA 101           HF2      OCT   1   8.700   2.606   6.666
  135    H81  OCA 101           HG1      OCT   1   7.338   2.181   8.582
  136    H82  OCA 101           HG2      OCT   1   7.965   0.539   8.726
  137    H83  OCA 101           HG3      OCT   1   6.942   0.975   7.358