*HEADER    ANTIBIOTIC                              09-JUN-04   1TKQ              
*TITLE     SOLUTION STRUCTURE OF A LINKED UNSYMMETRIC GRAMICIDIN IN A MEMBRANE-  
*TITLE    2 ISOELECTRICAL SOLVENTS MIXTURE IN THE PRESENCE OF CSCL               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MINI-GRAMICIDIN A;                                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: GRAMICIDIN A;                                              
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 SYNONYM: VALYL GRAMICIDIN;                                           
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;                           
*SOURCE   4 ORGANISM_TAXID: 1393;                                                
*SOURCE   5 MOL_ID: 2;                                                           
*SOURCE   6 SYNTHETIC: YES;                                                      
*SOURCE   7 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS;                           
*SOURCE   8 ORGANISM_TAXID: 1393                                                 
*KEYWDS    GRAMICIDIN, ANTIFUNGAL, ANTIBACTERIAL, ANTIBIOTIC, MEMBRANE ION       
*KEYWDS   2 CHANNEL, LINEAR GRAMICIDIN                                           
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    X.XIE, L.AL-MOMANI, D.BOCKELMANN, C.GRIESINGER, U.KOERT               
*REVDAT   1   29-MAR-17 1TKQ    0                                                

#
# DYANA Upper Limit File for molecule named: rcsb022727 
# created on Wed Mar 17 12:33:39 2004 
# from SYBYL/DYANA 
#
  1 ACU  HA2     1 ACU  HA1     2.50 
  1 ACU  HA2    18 ACU  HA2     5.50  
  1 ACU  HA1    18 ACU  HA1     3.50
  1 ACU  HA1    19 VAL  H       3.50  
  1 ACU  HA2    19 VAL  H       5.50  
  2 ALA  H       2 ALA  HA      3.50
  2 ALA  H       2 ALA  QB      3.50 
  2 ALA  HA      2 ALA  QB      2.50  
  2 ALA  HA      3 DVA  H       2.50
  2 ALA  HA      8 TRP  H       3.50 
  2 ALA  HA      8 TRP  HB1     5.50 
  2 ALA  HA      8 TRP  HB2     5.50
  2 ALA  H      18 ACU  HA1     5.50 
  2 ALA  H      18 ACU  HA2     5.50
  2 ALA  H      24 DVA  HA      5.50
  3 DVA  H       3 DVA  HA      3.50 
  3 DVA  H       3 DVA  HB      3.50 
  3 DVA  HA      3 DVA  HB      3.50 
  3 DVA  HA      3 DVA  QG2     3.50
  3 DVA  HA      3 DVA  QG1     3.50
  3 DVA  H       9 DLE  HA      3.50 
  3 DVA  HA      4 VAL  H       2.50 
  3 DVA  HA     22 DLE  HA      3.50 
  3 DVA  HA     23 ALA  H       5.50 
  4 VAL  H       4 VAL  HA      3.50 
  4 VAL  H       4 VAL  HB      3.50 
  4 VAL  HA      4 VAL  HB      3.50 
  4 VAL  HA      4 VAL  QG2     3.50 
  4 VAL  HA      4 VAL  QG1     3.50 
  4 VAL  HA      5 DVA  H       2.50 
  4 VAL  HA     10 TRP  H       3.50 
  4 VAL  HA     10 TRP  HB1     5.50 
  4 VAL  HA     10 TRP  HB2     5.50 
  4 VAL  H      22 DLE  HA      5.50 
  5 DVA  H       5 DVA  HA      3.50
  5 DVA  H       5 DVA  HB      3.50 
  5 DVA  HA      5 DVA  HB      3.50 
  5 DVA  HA      5 DVA  QG2     3.50
  5 DVA  HA      5 DVA  QG1     3.50
  5 DVA  H      11 DLE  HA      3.50
  5 DVA  HA      6 TRP  H       2.50 
  5 DVA  HA     20 GLY  HA1     2.50
  5 DVA  HA     20 GLY  HA2     3.50
  5 DVA  HA     21 ALA  H       5.50
  6 TRP  H       6 TRP  HA      3.50 
  6 TRP  HA      6 TRP  HB2     2.50 
  6 TRP  HA      6 TRP  HB1     2.50 
  6 TRP  HA      7 DLE  H       2.50 
  6 TRP  HA     12 TRP  H       3.50 
  7 DLE  H       7 DLE  HA      3.50 
  7 DLE  HA      7 DLE  HB2     3.50 
  7 DLE  HA      7 DLE  HB1     3.50 
  7 DLE  HA     19 VAL  H       5.50 
  7 DLE  HA      8 TRP  H       2.50 
  8 TRP  H       8 TRP  HA      3.50 
  8 TRP  HA      8 TRP  HB2     3.50 
  8 TRP  HA      8 TRP  HB1     3.50  
  8 TRP  HA      9 DLE  H       2.50 
  9 DLE  H       9 DLE  HA      3.50 
  9 DLE  HA      9 DLE  HB1     3.50 
  9 DLE  HA      9 DLE  HB2     3.50 
  9 DLE  HA     10 TRP  H       2.50 
 10 TRP  H      10 TRP  HA      3.50 
 10 TRP  HA     10 TRP  HB1     3.50 
 10 TRP  HA     10 TRP  HB2     3.50 
 10 TRP  HA     11 DLE  H       2.50
 11 DLE  H      11 DLE  HA      3.50 
 11 DLE  HA     11 DLE  HB2     3.50 
 11 DLE  HA     11 DLE  HB1     3.50 
 11 DLE  HA     12 TRP  H       2.50 
 12 TRP  H      12 TRP  HA      3.50 
 12 TRP  HA     12 TRP  HB2     3.50 
 12 TRP  HA     12 TRP  HB1     3.50 
 18 ACU  HA1    18 ACU  HA2     2.50  
 19 VAL  H      19 VAL  HA      3.50 
 19 VAL  H      19 VAL  HB      3.50 
 19 VAL  HA     19 VAL  HB      3.50 
 19 VAL  HA     19 VAL  QG2     3.50 
 19 VAL  HA     19 VAL  QG1     3.50 
 19 VAL  HA     20 GLY  H       2.50 
 19 VAL  HA     25 VAL  H       3.50 
 19 VAL  HA     25 VAL  HB      5.50 
 20 GLY  H      20 GLY  HA1     5.50 
 20 GLY  H      20 GLY  HA2     3.50 
 20 GLY  HA1    20 GLY  HA2     2.50 
 20 GLY  HA1    21 ALA  H       2.50 
 20 GLY  H      26 DVA  HA      3.50 
 21 ALA  H      21 ALA  HA      3.50
 21 ALA  H      21 ALA  QB      3.50
 21 ALA  HA     21 ALA  QB      3.50 
 21 ALA  HA     22 DLE  H       2.50 
 21 ALA  HA     27 TRP  H       3.50 
 22 DLE  H      22 DLE  HA      3.50 
 22 DLE  HA     22 DLE  HB2     3.50 
 22 DLE  HA     22 DLE  HB1     3.50 
 22 DLE  HA     23 ALA  H       2.50 
 22 DLE  H      28 DLE  HA      3.50  
 23 ALA  H      23 ALA  HA      3.50
 23 ALA  H      23 ALA  QB      3.50 
 23 ALA  HA     23 ALA  QB      3.50  
 23 ALA  HA     24 DVA  H       2.50 
 23 ALA  HA     29 TRP  H       3.50 
 23 ALA  HA     29 TRP  HB1     5.50 
 23 ALA  HA     29 TRP  HB2     5.50 
 24 DVA  H      24 DVA  HA      3.50 
 24 DVA  HA     24 DVA  QG2     3.50 
 24 DVA  H      24 DVA  HB      3.50 
 24 DVA  HA     25 VAL  H       2.50 
 24 DVA  H      30 DLE  HA      3.50   
 25 VAL  H      25 VAL  HA      3.50 
 25 VAL  H      25 VAL  HB      3.50 
 25 VAL  HA     25 VAL  HB      3.50 
 25 VAL  HA     25 VAL  QG2     3.50 
 25 VAL  HA     25 VAL  QG1     3.50 
 25 VAL  HA     26 DVA  H       2.50 
 26 DVA  H      26 DVA  HA      3.50 
 26 DVA  H      26 DVA  HB      3.50 
 26 DVA  HA     26 DVA  HB      3.50 
 26 DVA  HA     26 DVA  QG1     3.50
 26 DVA  HA     26 DVA  QG2     3.50
 26 DVA  HA     27 TRP  H       2.50 
 26 DVA  H      32 DLE  HA      3.50
 27 TRP  H      27 TRP  HA      3.50
 27 TRP  HA     27 TRP  HB1     3.50 
 27 TRP  HA     27 TRP  HB2     3.50 
 27 TRP  HA     28 DLE  H       2.50 
 27 TRP  HA     33 TRP  H       3.50
 28 DLE  H      28 DLE  HA      3.50
 28 DLE  HA     28 DLE  HB2     3.50
 28 DLE  HA     28 DLE  HB1     3.50
 28 DLE  HA     29 TRP  H       2.50 
 29 TRP  H      29 TRP  HA      3.50 
 29 TRP  HA     29 TRP  HB1     3.50 
 29 TRP  HA     29 TRP  HB2     3.50 
 29 TRP  HA     30 DLE  H       2.50 
 30 DLE  H      30 DLE  HA      3.50 
 30 DLE  HA     30 DLE  HB2     3.50 
 30 DLE  HA     30 DLE  HB1     3.50 
 30 DLE  HA     31 TRP  H       2.50
 31 TRP  H      31 TRP  HA      3.50
 31 TRP  HA     31 TRP  HB2     3.50
 31 TRP  HA     31 TRP  HB1     3.50 
 31 TRP  HA     32 DLE  H       2.50
 32 DLE  H      32 DLE  HA      3.50
 32 DLE  HA     32 DLE  HB1     3.50
 32 DLE  HA     32 DLE  HB2     3.50
 32 DLE  HA     33 TRP  H       2.50
 33 TRP  H      33 TRP  HA      3.50 
 33 TRP  HA     33 TRP  HB1     3.50 
 33 TRP  HA     33 TRP  HB2     3.50 
  2 ALA  O      23 ALA  H       2.50 
  2 ALA  O      23 ALA  N       3.50 
  3 DVA  O      10 TRP  H       2.50
  3 DVA  O      10 TRP  N       3.50
  5 DVA  O      12 TRP  H       2.50
  5 DVA  O      12 TRP  N       3.50
  8 TRP  O       3 DVA  H       2.50
  8 TRP  O       3 DVA  N       3.50
 10 TRP  O       5 DVA  H       2.50
 10 TRP  O       5 DVA  N       3.50
 12 TRP  O       7 DLE  H       2.50
 12 TRP  O       7 DLE  N       3.50
 20 GLY  O      27 TRP  H       2.50 
 20 GLY  O      27 TRP  N       3.50 
 22 DLE  O      29 TRP  H       2.50 
 22 DLE  O      29 TRP  N       3.50 
 23 ALA  O       2 ALA  H       2.50 
 23 ALA  O       2 ALA  N       3.50 
 24 DVA  O      31 TRP  H       2.50 
 24 DVA  O      31 TRP  N       3.50 
 25 VAL  O      20 GLY  H       2.50 
 25 VAL  O      20 GLY  N       3.50 
 26 DVA  O      33 TRP  H       2.50 
 26 DVA  O      33 TRP  N       3.50 
 27 TRP  O      22 DLE  H       2.50 
 27 TRP  O      22 DLE  N       3.50 
 29 TRP  O      24 DVA  H       2.50 
 29 TRP  O      24 DVA  N       3.50 
 31 TRP  O      26 DVA  H       2.50 
 31 TRP  O      26 DVA  N       3.50 
 33 TRP  O      28 DLE  H       2.50 
 33 TRP  O      28 DLE  N       3.50 
 21 ALA  O       4 VAL  H       2.50 
 21 ALA  O       4 VAL  N       3.50 
 19 VAL  O       6 TRP  H       2.50 
 19 VAL  O       6 TRP  N       3.50
  1 ACU  O       8 TRP  H       2.50 
  1 ACU  O       8 TRP  N       3.50 
 18 ACU  O      25 VAL  H       2.50 
 18 ACU  O      25 VAL  N       3.50
#
# DYANA Lower Limit File for molecule named: rcsb022727 
# created on Wed Mar 17 12:33:39 2004 
# from SYBYL/DYANA 
#
  1 ACU  HA2     1 ACU  HA1     1.80 
  1 ACU  HA2    18 ACU  HA2     1.80  
  1 ACU  HA1    18 ACU  HA1     1.80
  1 ACU  HA1    19 VAL  H       1.80  
  1 ACU  HA2    19 VAL  H       1.80  
  2 ALA  H       2 ALA  HA      1.80
  2 ALA  H       2 ALA  QB      1.80 
  2 ALA  HA      2 ALA  QB      1.80  
  2 ALA  HA      3 DVA  H       1.80
  2 ALA  HA      8 TRP  H       1.80 
  2 ALA  HA      8 TRP  HB1     1.80 
  2 ALA  HA      8 TRP  HB2     1.80
  2 ALA  H      18 ACU  HA1     1.80 
  2 ALA  H      18 ACU  HA2     1.80
  2 ALA  H      24 DVA  HA      1.80
  3 DVA  H       3 DVA  HA      1.80 
  3 DVA  H       3 DVA  HB      1.80 
  3 DVA  HA      3 DVA  HB      1.80 
  3 DVA  HA      3 DVA  QG2     1.80
  3 DVA  HA      3 DVA  QG1     1.80
  3 DVA  H       9 DLE  HA      1.80 
  3 DVA  HA      4 VAL  H       1.80 
  3 DVA  HA     22 DLE  HA      1.80 
  3 DVA  HA     23 ALA  H       1.80 
  4 VAL  H       4 VAL  HA      1.80 
  4 VAL  H       4 VAL  HB      1.80 
  4 VAL  HA      4 VAL  HB      1.80 
  4 VAL  HA      4 VAL  QG2     1.80 
  4 VAL  HA      4 VAL  QG1     1.80 
  4 VAL  HA      5 DVA  H       1.80 
  4 VAL  HA     10 TRP  H       1.80 
  4 VAL  HA     10 TRP  HB1     1.80 
  4 VAL  HA     10 TRP  HB2     1.80 
  4 VAL  H      22 DLE  HA      1.80 
  5 DVA  H       5 DVA  HA      1.80
  5 DVA  H       5 DVA  HB      1.80 
  5 DVA  HA      5 DVA  HB      1.80 
  5 DVA  HA      5 DVA  QG2     1.80
  5 DVA  HA      5 DVA  QG1     1.80
  5 DVA  H      11 DLE  HA      1.80
  5 DVA  HA      6 TRP  H       1.80 
  5 DVA  HA     20 GLY  HA1     1.80
  5 DVA  HA     20 GLY  HA2     1.80
  5 DVA  HA     21 ALA  H       1.80
  6 TRP  H       6 TRP  HA      1.80 
  6 TRP  HA      6 TRP  HB2     1.80 
  6 TRP  HA      6 TRP  HB1     1.80 
  6 TRP  HA      7 DLE  H       1.80 
  6 TRP  HA     12 TRP  H       1.80 
  7 DLE  H       7 DLE  HA      1.80 
  7 DLE  HA      7 DLE  HB2     1.80 
  7 DLE  HA      7 DLE  HB1     1.80 
  7 DLE  HA     19 VAL  H       1.80 
  7 DLE  HA      8 TRP  H       1.80 
  8 TRP  H       8 TRP  HA      1.80 
  8 TRP  HA      8 TRP  HB2     1.80 
  8 TRP  HA      8 TRP  HB1     1.80  
  8 TRP  HA      9 DLE  H       1.80 
  9 DLE  H       9 DLE  HA      1.80 
  9 DLE  HA      9 DLE  HB1     1.80 
  9 DLE  HA      9 DLE  HB2     1.80 
  9 DLE  HA     10 TRP  H       1.80 
 10 TRP  H      10 TRP  HA      1.80 
 10 TRP  HA     10 TRP  HB1     1.80 
 10 TRP  HA     10 TRP  HB2     1.80 
 10 TRP  HA     11 DLE  H       1.80
 11 DLE  H      11 DLE  HA      1.80 
 11 DLE  HA     11 DLE  HB2     1.80 
 11 DLE  HA     11 DLE  HB1     1.80 
 11 DLE  HA     12 TRP  H       1.80 
 12 TRP  H      12 TRP  HA      1.80 
 12 TRP  HA     12 TRP  HB2     1.80 
 12 TRP  HA     12 TRP  HB1     1.80 
 18 ACU  HA1    18 ACU  HA2     1.80  
 19 VAL  H      19 VAL  HA      1.80 
 19 VAL  H      19 VAL  HB      1.80 
 19 VAL  HA     19 VAL  HB      1.80 
 19 VAL  HA     19 VAL  QG2     1.80 
 19 VAL  HA     19 VAL  QG1     1.80 
 19 VAL  HA     20 GLY  H       1.80 
 19 VAL  HA     25 VAL  H       1.80 
 19 VAL  HA     25 VAL  HB      1.80 
 20 GLY  H      20 GLY  HA1     1.80 
 20 GLY  H      20 GLY  HA2     1.80 
 20 GLY  HA1    20 GLY  HA2     1.80 
 20 GLY  HA1    21 ALA  H       1.80 
 20 GLY  H      26 DVA  HA      1.80 
 21 ALA  H      21 ALA  HA      1.80
 21 ALA  H      21 ALA  QB      1.80
 21 ALA  HA     21 ALA  QB      1.80 
 21 ALA  HA     22 DLE  H       1.80 
 21 ALA  HA     27 TRP  H       1.80 
 22 DLE  H      22 DLE  HA      1.80 
 22 DLE  HA     22 DLE  HB2     1.80 
 22 DLE  HA     22 DLE  HB1     1.80 
 22 DLE  HA     23 ALA  H       1.80 
 22 DLE  H      28 DLE  HA      1.80  
 23 ALA  H      23 ALA  HA      1.80
 23 ALA  H      23 ALA  QB      1.80 
 23 ALA  HA     23 ALA  QB      1.80  
 23 ALA  HA     24 DVA  H       1.80 
 23 ALA  HA     29 TRP  H       1.80 
 23 ALA  HA     29 TRP  HB1     1.80 
 23 ALA  HA     29 TRP  HB2     1.80 
 24 DVA  H      24 DVA  HA      1.80 
 24 DVA  HA     24 DVA  QG2     1.80 
 24 DVA  H      24 DVA  HB      1.80 
 24 DVA  HA     25 VAL  H       1.80 
 24 DVA  H      30 DLE  HA      1.80   
 25 VAL  H      25 VAL  HA      1.80 
 25 VAL  H      25 VAL  HB      1.80 
 25 VAL  HA     25 VAL  HB      1.80 
 25 VAL  HA     25 VAL  QG2     1.80 
 25 VAL  HA     25 VAL  QG1     1.80 
 25 VAL  HA     26 DVA  H       1.80 
 26 DVA  H      26 DVA  HA      1.80 
 26 DVA  H      26 DVA  HB      1.80 
 26 DVA  HA     26 DVA  HB      1.80 
 26 DVA  HA     26 DVA  QG1     1.80
 26 DVA  HA     26 DVA  QG2     1.80
 26 DVA  HA     27 TRP  H       1.80 
 26 DVA  H      32 DLE  HA      1.80
 27 TRP  H      27 TRP  HA      1.80
 27 TRP  HA     27 TRP  HB1     1.80 
 27 TRP  HA     27 TRP  HB2     1.80 
 27 TRP  HA     28 DLE  H       1.80 
 27 TRP  HA     33 TRP  H       1.80
 28 DLE  H      28 DLE  HA      1.80
 28 DLE  HA     28 DLE  HB2     1.80
 28 DLE  HA     28 DLE  HB1     1.80
 28 DLE  HA     29 TRP  H       1.80 
 29 TRP  H      29 TRP  HA      1.80 
 29 TRP  HA     29 TRP  HB1     1.80 
 29 TRP  HA     29 TRP  HB2     1.80 
 29 TRP  HA     30 DLE  H       1.80 
 30 DLE  H      30 DLE  HA      1.80 
 30 DLE  HA     30 DLE  HB2     1.80 
 30 DLE  HA     30 DLE  HB1     1.80 
 30 DLE  HA     31 TRP  H       1.80
 31 TRP  H      31 TRP  HA      1.80
 31 TRP  HA     31 TRP  HB2     1.80
 31 TRP  HA     31 TRP  HB1     1.80 
 31 TRP  HA     32 DLE  H       1.80
 32 DLE  H      32 DLE  HA      1.80
 32 DLE  HA     32 DLE  HB1     1.80
 32 DLE  HA     32 DLE  HB2     1.80
 32 DLE  HA     33 TRP  H       1.80
 33 TRP  H      33 TRP  HA      1.80 
 33 TRP  HA     33 TRP  HB1     1.80 
 33 TRP  HA     33 TRP  HB2     1.80 
  2 ALA  O      23 ALA  H       1.80 
  2 ALA  O      23 ALA  N       2.80 
  3 DVA  O      10 TRP  H       1.80
  3 DVA  O      10 TRP  N       2.80
  5 DVA  O      12 TRP  H       1.80
  5 DVA  O      12 TRP  N       2.80
  8 TRP  O       3 DVA  H       1.80
  8 TRP  O       3 DVA  N       2.80
 10 TRP  O       5 DVA  H       1.80
 10 TRP  O       5 DVA  N       2.80
 12 TRP  O       7 DLE  H       1.80
 12 TRP  O       7 DLE  N       2.80
 20 GLY  O      27 TRP  H       1.80 
 20 GLY  O      27 TRP  N       2.80 
 22 DLE  O      29 TRP  H       1.80 
 22 DLE  O      29 TRP  N       2.80 
 23 ALA  O       2 ALA  H       1.80 
 23 ALA  O       2 ALA  N       2.80 
 24 DVA  O      31 TRP  H       1.80 
 24 DVA  O      31 TRP  N       2.80 
 25 VAL  O      20 GLY  H       1.80 
 25 VAL  O      20 GLY  N       2.80 
 26 DVA  O      33 TRP  H       1.80 
 26 DVA  O      33 TRP  N       2.80 
 27 TRP  O      22 DLE  H       1.80 
 27 TRP  O      22 DLE  N       2.80 
 29 TRP  O      24 DVA  H       1.80 
 29 TRP  O      24 DVA  N       2.80 
 31 TRP  O      26 DVA  H       1.80 
 31 TRP  O      26 DVA  N       2.80 
 33 TRP  O      28 DLE  H       1.80 
 33 TRP  O      28 DLE  N       2.80 
 21 ALA  O       4 VAL  H       1.80 
 21 ALA  O       4 VAL  N       2.80 
 19 VAL  O       6 TRP  H       1.80 
 19 VAL  O       6 TRP  N       2.80
  1 ACU  O       8 TRP  H       1.80 
  1 ACU  O       8 TRP  N       2.80 
 18 ACU  O      25 VAL  H       1.80 
 18 ACU  O      25 VAL  N       2.80
   2 ALA   PHI    -120.0  -100.0
   3 DVA   PHI     105.0   115.0
   3 DVA   CHI1    140.0   150.0
   4 VAL   PHI    -120.0  -100.0
   4 VAL   CHI1   -150.0  -140.0
   5 DVA   PHI     105.0   115.0
   5 DVA   CHI1    140.0   150.0
   6 TRP   PHI    -120.0  -100.0
   7 DLE   PHI     105.0   115.0
   7 DLE   CHI1   -150.0  -140.0
   8 TRP   PHI    -120.0  -100.0
   9 DLE   PHI     105.0   115.0
   9 DLE   CHI1   -150.0  -140.0
  10 TRP   PHI    -120.0  -100.0
  11 DLE   PHI     105.0   115.0
  11 DLE   CHI1   -150.0  -140.0
  12 TRP   PHI    -120.0  -100.0
  19 VAL   PHI    -120.0  -100.0
  19 VAL   CHI1   -150.0  -140.0
  21 ALA   PHI    -120.0  -100.0
  22 DLE   PHI     105.0   115.0
  22 DLE   CHI1   -150.0  -140.0
  23 ALA   PHI    -120.0  -100.0
  24 DVA   PHI     105.0   115.0
  24 DVA   CHI1    140.0   150.0
  25 VAL   PHI    -120.0  -100.0
  25 VAL   CHI1   -150.0  -140.0
  26 DVA   PHI     105.0   115.0
  26 DVA   CHI1    140.0   150.0
  27 TRP   PHI    -120.0  -100.0
  28 DLE   PHI     105.0   115.0
  28 DLE   CHI1   -150.0  -140.0
  29 TRP   PHI    -120.0  -100.0
  30 DLE   PHI     105.0   115.0
  30 DLE   CHI1   -150.0  -140.0
  31 TRP   PHI    -120.0  -100.0
  32 DLE   PHI     105.0   115.0
  32 DLE   CHI1   -150.0  -140.0
  33 TRP   PHI    -120.0  -100.0


  Entry H atom name         Submitted Coord H atom name
    1    H    ALA   5           H        ALA   5   1.312  -2.415   1.463
    2    HA   ALA   5           HA       ALA   5   2.630  -5.046   0.856
    3    HB1  ALA   5           HB1      ALA   5   0.396  -4.528   2.909
    4    HB2  ALA   5           HB2      ALA   5   0.935  -6.141   2.349
    5    HB3  ALA   5           HB3      ALA   5   2.053  -5.085   3.271
    6    HA   DVA   6           HA       DVA   6  -0.848  -4.244  -1.958
    7    HB   DVA   6           HB       DVA   6   0.610  -6.731  -2.967
    8   HG11  DVA   6          HG11      DVA   6  -1.224  -5.873  -4.441
    9   HG12  DVA   6          HG12      DVA   6  -1.668  -7.434  -3.704
   10   HG13  DVA   6          HG13      DVA   6  -2.360  -5.916  -3.065
   11   HG21  DVA   6          HG21      DVA   6  -1.279  -6.578  -0.586
   12   HG22  DVA   6          HG22      DVA   6  -0.820  -8.081  -1.429
   13   HG23  DVA   6          HG23      DVA   6   0.419  -7.112  -0.599
   14    H    VAL   7           H        VAL   7  -0.173  -2.212  -3.058
   15    HA   VAL   7           HA       VAL   7   1.912  -2.631  -5.166
   16    HB   VAL   7           HB       VAL   7  -0.553  -0.974  -5.759
   17   HG11  VAL   7          HG11      VAL   7   1.583  -0.695  -7.151
   18   HG12  VAL   7          HG12      VAL   7   1.465  -2.409  -7.611
   19   HG13  VAL   7          HG13      VAL   7   0.188  -1.266  -8.107
   20   HG21  VAL   7          HG21      VAL   7  -1.445  -3.251  -5.316
   21   HG22  VAL   7          HG22      VAL   7  -1.474  -2.921  -7.065
   22   HG23  VAL   7          HG23      VAL   7  -0.201  -3.972  -6.382
   23    HA   DVA   8           HA       DVA   8   2.857   1.126  -2.976
   24    HB   DVA   8           HB       DVA   8   4.035   1.865  -5.700
   25   HG11  DVA   8          HG11      DVA   8   4.828   3.318  -3.763
   26   HG12  DVA   8          HG12      DVA   8   3.785   4.230  -4.874
   27   HG13  DVA   8          HG13      DVA   8   3.134   3.636  -3.321
   28   HG21  DVA   8          HG21      DVA   8   1.211   2.472  -4.604
   29   HG22  DVA   8          HG22      DVA   8   1.902   3.131  -6.112
   30   HG23  DVA   8          HG23      DVA   8   1.591   1.390  -5.972
   31    H    TRP   9           H        TRP   9   4.685   1.585  -1.575
   32    HA   TRP   9           HA       TRP   9   7.261   0.331  -2.535
   33    HB2  TRP   9           HB2      TRP   9   6.807   2.604  -0.541
   34    HB3  TRP   9           HB3      TRP   9   8.333   1.701  -0.722
   35    HD1  TRP   9           HD1      TRP   9   6.986   2.254  -4.186
   36    HE1  TRP   9           HE1      TRP   9   8.222   4.141  -5.256
   37    HE3  TRP   9           HE3      TRP   9   9.336   4.227   0.001
   38    HZ2  TRP   9           HZ2      TRP   9   9.942   6.167  -4.595
   39    HZ3  TRP   9           HZ3      TRP   9  10.830   6.207  -0.363
   40    HH2  TRP   9           HH2      TRP   9  11.129   7.159  -2.626
   41    H    DLE  10           H        DLE  10   8.315  -1.192  -1.083
   42    HA   DLE  10           HA       DLE  10   6.517  -2.124   1.146
   43    HB2  DLE  10           HB2      DLE  10   9.548  -2.240   0.753
   44    HB3  DLE  10           HB3      DLE  10   8.656  -1.360   2.015
   45    HG   DLE  10           HG       DLE  10   8.876  -4.437   1.691
   46   HD11  DLE  10          HD11      DLE  10  10.011  -2.556   3.851
   47   HD12  DLE  10          HD12      DLE  10  10.198  -4.333   3.794
   48   HD13  DLE  10          HD13      DLE  10  10.955  -3.320   2.538
   49   HD21  DLE  10          HD21      DLE  10   7.342  -2.801   3.810
   50   HD22  DLE  10          HD22      DLE  10   6.648  -3.976   2.650
   51   HD23  DLE  10          HD23      DLE  10   7.712  -4.545   3.947
   52    H    TRP  11           H        TRP  11   5.254  -3.893   0.148
   53    HA   TRP  11           HA       TRP  11   6.794  -5.545  -1.771
   54    HB2  TRP  11           HB2      TRP  11   6.090  -6.248   1.050
   55    HB3  TRP  11           HB3      TRP  11   5.487  -7.465  -0.083
   56    HD1  TRP  11           HD1      TRP  11   8.165  -7.398  -2.098
   57    HE1  TRP  11           HE1      TRP  11  10.194  -8.584  -1.279
   58    HE3  TRP  11           HE3      TRP  11   7.137  -7.486   3.007
   59    HZ2  TRP  11           HZ2      TRP  11  11.289  -9.521   1.039
   60    HZ3  TRP  11           HZ3      TRP  11   8.814  -8.630   4.470
   61    HH2  TRP  11           HH2      TRP  11  10.853  -9.641   3.502
   62    H    DLE  12           H        DLE  12   5.597  -7.337  -2.803
   63    HA   DLE  12           HA       DLE  12   2.839  -6.367  -3.402
   64    HB2  DLE  12           HB2      DLE  12   4.261  -9.003  -4.088
   65    HB3  DLE  12           HB3      DLE  12   3.052  -8.732  -2.814
   66    HG   DLE  12           HG       DLE  12   1.359  -8.102  -4.667
   67   HD11  DLE  12          HD11      DLE  12   3.590  -9.127  -6.518
   68   HD12  DLE  12          HD12      DLE  12   1.876  -8.994  -6.995
   69   HD13  DLE  12          HD13      DLE  12   2.774  -7.533  -6.575
   70   HD21  DLE  12          HD21      DLE  12   1.367 -10.343  -3.565
   71   HD22  DLE  12          HD22      DLE  12   0.914 -10.476  -5.280
   72   HD23  DLE  12          HD23      DLE  12   2.563 -10.929  -4.759
   73    H    TRP  13           H        TRP  13   2.967  -4.793  -5.135
   74    HA   TRP  13           HA       TRP  13   5.329  -5.102  -6.987
   75    HB2  TRP  13           HB2      TRP  13   2.358  -4.854  -7.609
   76    HB3  TRP  13           HB3      TRP  13   3.480  -3.908  -8.607
   77    HD1  TRP  13           HD1      TRP  13   5.069  -7.284  -7.884
   78    HE1  TRP  13           HE1      TRP  13   4.898  -8.664  -9.948
   79    HE3  TRP  13           HE3      TRP  13   1.684  -4.402 -10.576
   80    HZ2  TRP  13           HZ2      TRP  13   3.654  -8.656 -12.387
   81    HZ3  TRP  13           HZ3      TRP  13   1.074  -5.218 -12.866
   82    HH2  TRP  13           HH2      TRP  13   2.050  -7.307 -13.759
   83    H    DLE  14           H        DLE  14   5.940  -3.152  -8.221
   84    HA   DLE  14           HA       DLE  14   5.463  -0.682  -6.597
   85    HB2  DLE  14           HB2      DLE  14   6.758  -1.116  -9.349
   86    HB3  DLE  14           HB3      DLE  14   5.139  -0.490  -8.982
   87    HG   DLE  14           HG       DLE  14   6.449   1.381  -7.588
   88   HD11  DLE  14          HD11      DLE  14   8.668   0.503  -9.562
   89   HD12  DLE  14          HD12      DLE  14   8.699   1.963  -8.538
   90   HD13  DLE  14          HD13      DLE  14   8.782   0.359  -7.795
   91   HD21  DLE  14          HD21      DLE  14   5.116   1.867  -9.637
   92   HD22  DLE  14          HD22      DLE  14   6.630   2.803  -9.659
   93   HD23  DLE  14          HD23      DLE  14   6.476   1.337 -10.670
   94    H    TRP  15           H        TRP  15   7.097  -0.389  -4.932
   95    HA   TRP  15           HA       TRP  15   9.780  -1.688  -5.488
   96    HB2  TRP  15           HB2      TRP  15   9.721   0.891  -5.606
   97    HB3  TRP  15           HB3      TRP  15   9.258   0.881  -3.892
   98    HD1  TRP  15           HD1      TRP  15  11.274   0.696  -2.215
   99    HE1  TRP  15           HE1      TRP  15  13.754   0.231  -2.422
  100    HE3  TRP  15           HE3      TRP  15  11.486  -0.618  -7.226
  101    HZ2  TRP  15           HZ2      TRP  15  15.578  -0.559  -4.307
  102    HZ3  TRP  15           HZ3      TRP  15  13.729  -1.238  -8.157
  103    HH2  TRP  15           HH2      TRP  15  15.741  -1.207  -6.720
  104    H    VAL   1           H        VAL   1   4.305   1.374   2.118
  105    HA   VAL   1           HA       VAL   1   2.086   3.339   2.251
  106    HB   VAL   1           HB       VAL   1   4.855   3.574   0.985
  107   HG11  VAL   1          HG11      VAL   1   2.645   5.689   1.471
  108   HG12  VAL   1          HG12      VAL   1   4.286   6.022   0.849
  109   HG13  VAL   1          HG13      VAL   1   3.147   5.057  -0.123
  110   HG21  VAL   1          HG21      VAL   1   4.946   3.401   3.498
  111   HG22  VAL   1          HG22      VAL   1   5.352   5.049   2.954
  112   HG23  VAL   1          HG23      VAL   1   3.738   4.708   3.638
  113    H    GLY   2           H        GLY   2   0.381   2.433   0.833
  114    HA2  GLY   2           HA2      GLY   2   0.875   2.502  -1.988
  115    HA3  GLY   2           HA3      GLY   2   1.125   0.837  -1.358
  116    H    ALA   3           H        ALA   3  -0.623   0.364  -2.988
  117    HA   ALA   3           HA       ALA   3  -3.317   0.900  -1.820
  118    HB1  ALA   3           HB1      ALA   3  -2.570  -0.437  -4.473
  119    HB2  ALA   3           HB2      ALA   3  -4.218  -0.080  -3.891
  120    HB3  ALA   3           HB3      ALA   3  -3.093   1.261  -4.271
  121    H    DLE   4           H        DLE   4  -4.064  -0.726  -0.347
  122    HA   DLE   4           HA       DLE   4  -2.670  -3.360  -0.436
  123    HB2  DLE   4           HB2      DLE   4  -5.646  -2.866  -0.919
  124    HB3  DLE   4           HB3      DLE   4  -4.496  -3.752  -1.946
  125    HG   DLE   4           HG       DLE   4  -5.669  -4.625   0.782
  126   HD11  DLE   4          HD11      DLE   4  -7.124  -4.969  -1.277
  127   HD12  DLE   4          HD12      DLE   4  -5.825  -5.944  -2.004
  128   HD13  DLE   4          HD13      DLE   4  -6.639  -6.503  -0.515
  129   HD21  DLE   4          HD21      DLE   4  -3.269  -5.373   0.747
  130   HD22  DLE   4          HD22      DLE   4  -4.363  -6.756   0.537
  131   HD23  DLE   4          HD23      DLE   4  -3.542  -6.062  -0.887
  132    H    ALA   5           H        ALA   5  -1.762  -3.036   1.703
  133    HA   ALA   5           HA       ALA   5  -3.760  -2.233   3.794
  134    HB1  ALA   5           HB1      ALA   5  -1.879  -4.641   3.913
  135    HB2  ALA   5           HB2      ALA   5  -2.949  -4.064   5.226
  136    HB3  ALA   5           HB3      ALA   5  -3.652  -4.700   3.707
  137    HA   DVA   6           HA       DVA   6   0.087  -0.158   5.005
  138    HB   DVA   6           HB       DVA   6  -1.770  -0.362   7.431
  139   HG11  DVA   6          HG11      DVA   6  -0.040   1.415   7.816
  140   HG12  DVA   6          HG12      DVA   6   0.335  -0.016   8.793
  141   HG13  DVA   6          HG13      DVA   6   1.247   0.293   7.287
  142   HG21  DVA   6          HG21      DVA   6   0.540  -2.178   6.523
  143   HG22  DVA   6          HG22      DVA   6  -0.307  -2.300   8.092
  144   HG23  DVA   6          HG23      DVA   6  -1.195  -2.611   6.588
  145    H    VAL   7           H        VAL   7  -0.073   1.820   3.705
  146    HA   VAL   7           HA       VAL   7  -1.884   3.914   4.818
  147    HB   VAL   7           HB       VAL   7   1.053   4.449   4.123
  148   HG11  VAL   7          HG11      VAL   7  -0.613   6.403   4.093
  149   HG12  VAL   7          HG12      VAL   7  -0.918   6.100   5.817
  150   HG13  VAL   7          HG13      VAL   7   0.705   6.595   5.278
  151   HG21  VAL   7          HG21      VAL   7   1.142   2.916   6.047
  152   HG22  VAL   7          HG22      VAL   7   1.537   4.564   6.591
  153   HG23  VAL   7          HG23      VAL   7  -0.083   3.886   6.922
  154    HA   DVA   8           HA       DVA   8  -1.699   4.422   0.311
  155    HB   DVA   8           HB       DVA   8  -2.613   7.134   1.344
  156   HG11  DVA   8          HG11      DVA   8  -2.082   6.212  -1.557
  157   HG12  DVA   8          HG12      DVA   8  -3.631   6.826  -0.913
  158   HG13  DVA   8          HG13      DVA   8  -2.239   7.917  -1.046
  159   HG21  DVA   8          HG21      DVA   8  -0.179   6.481   1.746
  160   HG22  DVA   8          HG22      DVA   8   0.017   6.217  -0.003
  161   HG23  DVA   8          HG23      DVA   8  -0.342   7.852   0.621
  162    H    TRP   9           H        TRP   9  -3.229   2.660   0.035
  163    HA   TRP   9           HA       TRP   9  -6.072   3.615  -0.093
  164    HB2  TRP   9           HB2      TRP   9  -4.218   3.371  -2.310
  165    HB3  TRP   9           HB3      TRP   9  -5.352   2.015  -2.462
  166    HD1  TRP   9           HD1      TRP   9  -5.228   5.825  -2.651
  167    HE1  TRP   9           HE1      TRP   9  -7.353   6.641  -3.754
  168    HE3  TRP   9           HE3      TRP   9  -7.934   1.401  -2.684
  169    HZ2  TRP   9           HZ2      TRP   9  -9.751   5.663  -4.633
  170    HZ3  TRP   9           HZ3      TRP   9 -10.203   1.454  -3.744
  171    HH2  TRP   9           HH2      TRP   9 -11.084   3.545  -4.732
  172    H    DLE  10           H        DLE  10  -7.694   1.912  -0.081
  173    HA   DLE  10           HA       DLE  10  -6.683  -0.841   0.343
  174    HB2  DLE  10           HB2      DLE  10  -9.490   0.401   0.320
  175    HB3  DLE  10           HB3      DLE  10  -8.744  -0.595  -0.951
  176    HG   DLE  10           HG       DLE  10  -9.558  -1.521   1.898
  177   HD11  DLE  10          HD11      DLE  10 -10.771  -2.189  -0.854
  178   HD12  DLE  10          HD12      DLE  10 -11.311  -2.838   0.721
  179   HD13  DLE  10          HD13      DLE  10 -11.495  -1.101   0.366
  180   HD21  DLE  10          HD21      DLE  10  -8.316  -3.096  -0.425
  181   HD22  DLE  10          HD22      DLE  10  -7.588  -2.861   1.194
  182   HD23  DLE  10          HD23      DLE  10  -9.044  -3.859   1.018
  183    H    TRP  11           H        TRP  11  -5.850  -1.237   2.541
  184    HA   TRP  11           HA       TRP  11  -7.778  -0.315   4.664
  185    HB2  TRP  11           HB2      TRP  11  -7.851  -2.743   4.239
  186    HB3  TRP  11           HB3      TRP  11  -6.087  -2.856   4.487
  187    HD1  TRP  11           HD1      TRP  11  -5.342  -3.249   6.965
  188    HE1  TRP  11           HE1      TRP  11  -6.431  -3.084   9.243
  189    HE3  TRP  11           HE3      TRP  11  -9.951  -1.306   5.580
  190    HZ2  TRP  11           HZ2      TRP  11  -8.767  -2.230  10.379
  191    HZ3  TRP  11           HZ3      TRP  11 -11.581  -0.810   7.416
  192    HH2  TRP  11           HH2      TRP  11 -10.998  -1.262   9.777
  193    H    DLE  12           H        DLE  12  -7.034   0.348   6.757
  194    HA   DLE  12           HA       DLE  12  -4.051   0.595   7.054
  195    HB2  DLE  12           HB2      DLE  12  -6.370   0.312   9.023
  196    HB3  DLE  12           HB3      DLE  12  -4.991  -0.789   8.796
  197    HG   DLE  12           HG       DLE  12  -4.892   2.078   9.971
  198   HD11  DLE  12          HD11      DLE  12  -4.614  -0.656  11.359
  199   HD12  DLE  12          HD12      DLE  12  -4.449   0.940  12.144
  200   HD13  DLE  12          HD13      DLE  12  -6.023   0.436  11.480
  201   HD21  DLE  12          HD21      DLE  12  -2.708   1.541   8.862
  202   HD22  DLE  12          HD22      DLE  12  -2.532   1.523  10.626
  203   HD23  DLE  12          HD23      DLE  12  -2.642  -0.021   9.738
  204    H    TRP  13           H        TRP  13  -3.352   2.829   6.758
  205    HA   TRP  13           HA       TRP  13  -5.305   4.874   7.811
  206    HB2  TRP  13           HB2      TRP  13  -3.133   4.540   9.052
  207    HB3  TRP  13           HB3      TRP  13  -2.263   5.080   7.597
  208    HD1  TRP  13           HD1      TRP  13  -2.227   7.757   7.287
  209    HE1  TRP  13           HE1      TRP  13  -3.314   9.711   8.471
  210    HE3  TRP  13           HE3      TRP  13  -5.451   5.178  10.426
  211    HZ2  TRP  13           HZ2      TRP  13  -5.215  10.197  10.384
  212    HZ3  TRP  13           HZ3      TRP  13  -6.921   6.537  11.930
  213    HH2  TRP  13           HH2      TRP  13  -6.803   9.006  11.909
  214    H    DLE  14           H        DLE  14  -6.453   4.872   5.661
  215    HA   DLE  14           HA       DLE  14  -4.962   5.999   3.403
  216    HB2  DLE  14           HB2      DLE  14  -6.715   7.685   5.279
  217    HB3  DLE  14           HB3      DLE  14  -4.978   7.939   4.999
  218    HG   DLE  14           HG       DLE  14  -7.200   8.339   2.884
  219   HD11  DLE  14          HD11      DLE  14  -5.572  10.415   4.482
  220   HD12  DLE  14          HD12      DLE  14  -6.762  10.778   3.199
  221   HD13  DLE  14          HD13      DLE  14  -7.302  10.036   4.726
  222   HD21  DLE  14          HD21      DLE  14  -4.174   8.967   2.772
  223   HD22  DLE  14          HD22      DLE  14  -5.036   7.768   1.769
  224   HD23  DLE  14          HD23      DLE  14  -5.375   9.493   1.558
  225    H    TRP  15           H        TRP  15  -6.320   5.711   1.454
  226    HA   TRP  15           HA       TRP  15  -9.241   5.797   1.982
  227    HB2  TRP  15           HB2      TRP  15  -8.090   6.962  -0.022
  228    HB3  TRP  15           HB3      TRP  15  -7.891   5.338  -0.727
  229    HD1  TRP  15           HD1      TRP  15 -10.180   4.224  -1.643
  230    HE1  TRP  15           HE1      TRP  15 -12.562   5.051  -1.903
  231    HE3  TRP  15           HE3      TRP  15  -9.897   8.516   1.233
  232    HZ2  TRP  15           HZ2      TRP  15 -14.142   7.139  -1.080
  233    HZ3  TRP  15           HZ3      TRP  15 -11.986   9.880   1.479
  234    HH2  TRP  15           HH2      TRP  15 -14.072   9.203   0.336
  235    H21  SIN   0           H21      SIN   0   4.674  -1.069   2.136
  236    H31  SIN   0           H31      SIN   0   3.479  -0.592   4.092