*HEADER    ANTIBIOTIC                              31-JAN-00   1EE7              
*TITLE     NMR STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC           
*TITLE    2 MICELLES                                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTAIBOL;                                                 
*COMPND   3 CHAIN: A                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: APIOCREA CHRYSOSPERMA;                          
*SOURCE   3 ORGANISM_COMMON: FUNGI                                               
*KEYWDS    CHRYSOSPERMIN C, PEPTAIBOL, PEPTIDE ANTIBIOTIC                        
*EXPDTA    NMR, MINIMIZED DG STRUCTURE, CLOSEST TO AVERAGE STRUCTURE             
*AUTHOR    R.ANDERS, O.OHLENSCHLAGER, V.SOSKIC, H.WENSCHUH, B.HEISE,             
*AUTHOR   2 L.R.BROWN                                                            
*REVDAT   2   15-NOV-23 1EE7    1                                                
*REVDAT   1   10-MAY-00 1EE7    0                                                



# CHRYSOSPERMIN C
# UPPER LIMITS DISTANCE CONSTRAINTS:
  1 ACE  QH3     2 PHE  HA      8.40                
  1 ACE  QH3     2 PHE  HB2     7.00                
  1 ACE  QH3     2 PHE  HB3     7.00                
  1 ACE  QH3     2 PHE  QD      9.40                
  1 ACE  QH3     2 PHE  QE      9.40                
  1 ACE  QH3     3 AIB  HN      7.00                
  1 ACE  QH3     4 SER  HN      8.40                
  1 ACE  QH3     4 SER  HA      8.40                
  2 PHE  HN      2 PHE  HB2     2.80                
  2 PHE  HN      2 PHE  HB3     2.90                
  2 PHE  HN      3 AIB  HN      2.70                
  2 PHE  HN      3 AIB  QB1     6.00                
  2 PHE  HN      3 AIB  QB2     7.40                
  2 PHE  HN      4 SER  HN      5.00                
  2 PHE  HN      5 AIB  HN      6.40                
  2 PHE  HN      5 AIB  QB1     7.40                
  2 PHE  HA      2 PHE  HB2     2.60                
  2 PHE  HA      3 AIB  HN      3.50                
  2 PHE  HA      3 AIB  QB2     7.40                
  2 PHE  HA      4 SER  HN      4.50                
  2 PHE  HA      5 AIB  HN      3.70                
  2 PHE  HA      5 AIB  QB1     4.30                
  2 PHE  HA      5 AIB  QB2     7.40                
  2 PHE  HA      6 DIV  HN      4.50                
  2 PHE  HA      6 DIV  QB2     7.40                
  2 PHE  HA      6 DIV  QG1     7.40                
  2 PHE  HB2     3 AIB  HN      3.70                
  2 PHE  HB2     3 AIB  QB1     7.40                
  2 PHE  HB2     3 AIB  QB2     6.00                
  2 PHE  HB2     5 AIB  HN      6.40                
  2 PHE  HB2     5 AIB  QB1     7.40                
  2 PHE  HB3     3 AIB  HN      3.10                
  2 PHE  HB3     3 AIB  QB2     6.00                
  2 PHE  HB3     4 SER  HN      6.20                
  2 PHE  HB3     6 DIV  QB2     7.40                
  2 PHE  HB3     6 DIV  QG1     7.40                
  2 PHE  QD      3 AIB  HN      7.40                
  2 PHE  QD      3 AIB  QB1     9.40                
  2 PHE  QD      3 AIB  QB2     7.00                
  2 PHE  QD      4 SER  HN      7.40                
  2 PHE  QD      5 AIB  HN      8.40                
  2 PHE  QD      5 AIB  QB1     9.40                
  2 PHE  QD      6 DIV  HN      8.40                
  2 PHE  QD      6 DIV  QB2     9.40                
  2 PHE  QD      6 DIV  QG1     8.40                
  2 PHE  QE      3 AIB  QB1     9.40                
  2 PHE  QE      3 AIB  QB2     8.00                
  2 PHE  QE      5 AIB  QB1     8.40                
  2 PHE  QE      6 DIV  QB2     8.00                
  2 PHE  QE      6 DIV  QG1     7.00                
  2 PHE  HZ      3 AIB  QB2     7.40                
  2 PHE  HZ      6 DIV  QB2     6.00                
  2 PHE  HZ      6 DIV  QG1     6.00                
  3 AIB  HN      3 AIB  QB1     3.10                
  3 AIB  HN      4 SER  HN      3.00                
  3 AIB  HN      4 SER  HA      6.40                
  3 AIB  HN      4 SER  QB      7.40                
  3 AIB  HN      5 AIB  HN      4.80                
  3 AIB  HN      6 DIV  HN      6.40                
  3 AIB  HN      6 DIV  QB2     6.00                
  3 AIB  QB1     4 SER  HN      3.20                
  3 AIB  QB1     4 SER  HA      6.00                
  3 AIB  QB1     4 SER  QB      8.40                
  3 AIB  QB1     7 LEU  HB2     7.40                
  3 AIB  QB1     7 LEU  QD1     7.40                
  3 AIB  QB1     7 LEU  QD2     7.40                
  3 AIB  QB2     4 SER  HA      7.40                
  3 AIB  QB2     4 SER  QB      8.40                
  3 AIB  QB2     5 AIB  HN      6.00                
  3 AIB  QB2     6 DIV  HN      6.00                
  3 AIB  QB2     6 DIV  QB2     3.00                
  3 AIB  QB2     6 DIV  QG1     7.40                
  3 AIB  QB2     7 LEU  HN      6.00                
  3 AIB  QB2     7 LEU  HA      7.40                
  3 AIB  QB2     7 LEU  HB2     6.00                
  3 AIB  QB2     7 LEU  QD1     7.40                
  3 AIB  QB2     7 LEU  QD2     7.40                
  4 SER  HN      4 SER  HA      2.80                
  4 SER  HN      4 SER  QB      3.50                
  4 SER  HN      5 AIB  HN      2.80                
  4 SER  HN      5 AIB  QB2     7.40                
  4 SER  HN      6 DIV  HN      4.60                
  4 SER  HN      6 DIV  QB2     7.40                
  4 SER  HN      7 LEU  HN      5.00                
  4 SER  HN      7 LEU  HB2     5.90                
  4 SER  HA      5 AIB  HN      3.30                
  4 SER  HA      5 AIB  QB1     7.40                
  4 SER  HA      5 AIB  QB2     7.40                
  4 SER  HA      6 DIV  HN      4.40                
  4 SER  HA      6 DIV  QB2     7.40                
  4 SER  HA      7 LEU  HN      4.00                
  4 SER  HA      7 LEU  HB2     3.30                
  4 SER  HA      7 LEU  HB3     3.80                
  4 SER  HA      7 LEU  QD1     7.40                
  4 SER  HA      7 LEU  QD2     6.00                
  4 SER  QB      5 AIB  HN      4.20                
  4 SER  QB      5 AIB  QB1     7.00                
  4 SER  QB      5 AIB  QB2     7.00                
  4 SER  QB      6 DIV  HN      6.00                
  4 SER  QB      6 DIV  QB2     8.40                
  4 SER  QB      7 LEU  QD2     8.40                
  4 SER  QB      8 GLN  QG      8.28                
  4 SER  QB      8 GLN  HE21    7.40                
  4 SER  QB      8 GLN  HE22    7.40                
  5 AIB  HN      5 AIB  QB1     3.00                
  5 AIB  HN      6 DIV  HN      2.60                
  5 AIB  HN      6 DIV  QB2     6.00                
  5 AIB  HN      6 DIV  QG1     7.40                
  5 AIB  QB1     6 DIV  HN      3.40                
  5 AIB  QB1     6 DIV  QG1     4.50                
  5 AIB  QB2     6 DIV  HB12    6.00                
  5 AIB  QB2     6 DIV  QG1     7.40                
  5 AIB  QB2     8 GLN  HB2     4.10                
  5 AIB  QB2     8 GLN  HB3     6.00                
  5 AIB  QB2     8 GLN  HG2     6.00                
  5 AIB  QB2     8 GLN  HG3     6.00                
  5 AIB  QB2     8 GLN  QG      5.41                
  5 AIB  QB2     8 GLN  HE21    7.40                
  5 AIB  QB2     8 GLN  HE22    7.40                
  5 AIB  QB2     9 GLY  HN      6.00                
  6 DIV  HN      6 DIV  QB2     3.10                
  6 DIV  HN      7 LEU  HN      2.80                
  6 DIV  HN      7 LEU  HA      6.40                
  6 DIV  HN      7 LEU  HB2     4.70                
  6 DIV  HN      7 LEU  QD1     7.40                
  6 DIV  HN      7 LEU  QD2     7.40                
  6 DIV  HN      9 GLY  HN      5.00                
  6 DIV  QB2     6 DIV  HB13    4.00                
  6 DIV  QB2     6 DIV  QG1     4.30                
  6 DIV  QB2     7 LEU  HN      3.50                
  6 DIV  QB2     7 LEU  HA      6.00                
  6 DIV  QB2     7 LEU  HB2     6.00                
  6 DIV  QB2     7 LEU  HB3     7.40                
  6 DIV  QB2     7 LEU  QD1     7.40                
  6 DIV  QB2     7 LEU  QD2     7.40                
  6 DIV  QB2     9 GLY  HN      7.40                
  6 DIV  QB2    10 AIB  HN      7.40                
  6 DIV  HB12    7 LEU  HN      6.40                
  6 DIV  HB12    8 GLN  HN      6.40                
  6 DIV  HB12    9 GLY  HN      4.10                
  6 DIV  HB12    9 GLY  HA2     3.80                
  6 DIV  HB12   10 AIB  HN      5.00                
  6 DIV  HB13    9 GLY  HN      5.00                
  6 DIV  HB13    9 GLY  HA2     5.00                
  6 DIV  HB13   10 AIB  HN      5.00                
  6 DIV  QG1     7 LEU  HN      7.40                
  6 DIV  QG1     9 GLY  HN      6.00                
  6 DIV  QG1     9 GLY  HA1     7.40                
  6 DIV  QG1     9 GLY  HA2     7.40                
  6 DIV  QG1    10 AIB  HN      7.40                
  6 DIV  QG1    10 AIB  QB1     7.40                
  6 DIV  QG1    10 AIB  QB2     7.40                
  7 LEU  HN      7 LEU  HA      2.90                
  7 LEU  HN      7 LEU  HB2     3.20                
  7 LEU  HN      7 LEU  HB3     3.20                
  7 LEU  HN      7 LEU  QD1     6.00                
  7 LEU  HN      7 LEU  QD2     6.00                
  7 LEU  HN      8 GLN  HN      2.80                
  7 LEU  HN      8 GLN  HB2     5.90                
  7 LEU  HN      8 GLN  HB3     6.40                
  7 LEU  HN      8 GLN  HG2     6.40                
  7 LEU  HN      8 GLN  HG3     6.40                
  7 LEU  HN      9 GLY  HN      4.20                
  7 LEU  HA      7 LEU  HB3     2.90                
  7 LEU  HA      7 LEU  HG      4.10                
  7 LEU  HA      7 LEU  QD1     4.30                
  7 LEU  HA      7 LEU  QD2     7.40                
  7 LEU  HA      9 GLY  HN      4.30                
  7 LEU  HA     10 AIB  HN      3.60                
  7 LEU  HA     10 AIB  QB1     3.30                
  7 LEU  HA     10 AIB  QB2     7.40                
  7 LEU  HA     11 AIB  HN      4.40                
  7 LEU  HB2     8 GLN  HN      3.30                
  7 LEU  HB2     8 GLN  HA      5.20                
  7 LEU  HB2     8 GLN  QG      7.28                
  7 LEU  HB2     9 GLY  HN      6.40                
  7 LEU  HB3     7 LEU  HG      2.70                
  7 LEU  HB3     8 GLN  HN      3.50                
  7 LEU  HB3     8 GLN  HA      5.10                
  7 LEU  HB3     9 GLY  HN      6.40                
  7 LEU  HG      8 GLN  HN      5.00                
  7 LEU  HG     10 AIB  HN      6.40                
  7 LEU  HG     10 AIB  QB1     7.40                
  7 LEU  QD1     8 GLN  HN      7.40                
  7 LEU  QD1    10 AIB  HN      7.40                
  7 LEU  QD1    10 AIB  QB1     7.40                
  7 LEU  QD1    10 AIB  QB2     7.40                
  7 LEU  QD1    11 AIB  HN      7.40                
  7 LEU  QD1    11 AIB  QB1     7.40                
  7 LEU  QD2     8 GLN  HN      7.40                
  7 LEU  QD2    10 AIB  QB1     7.40                
  8 GLN  HN      8 GLN  HB2     2.70                
  8 GLN  HN      8 GLN  HG2     4.70                
  8 GLN  HN      8 GLN  HG3     4.70                
  8 GLN  HN      8 GLN  QG      4.42                
  8 GLN  HN      9 GLY  HN      2.60                
  8 GLN  HN     10 AIB  HN      5.10                
  8 GLN  HA      8 GLN  HB3     2.70                
  8 GLN  HA      9 GLY  HN      3.60                
  8 GLN  HA      9 GLY  HA2     6.20                
  8 GLN  HA     10 AIB  HN      5.00                
  8 GLN  HA     11 AIB  HN      4.20                
  8 GLN  HB2     9 GLY  HN      3.40                
  8 GLN  HB3     9 GLY  HN      3.50                
  8 GLN  HG2     9 GLY  HN      6.40                
  8 GLN  HG3     9 GLY  HN      6.40                
  8 GLN  QG      9 GLY  HN      5.68                
  9 GLY  HN      9 GLY  HA1     2.90                
  9 GLY  HN      9 GLY  HA2     2.50                
  9 GLY  HN     10 AIB  HN      2.80                
  9 GLY  HN     10 AIB  QB1     6.00                
  9 GLY  HA1    10 AIB  HN      3.50                
  9 GLY  HA1    12 ALA  HN      3.70                
  9 GLY  HA2    10 AIB  HN      3.00                
  9 GLY  HA2    10 AIB  QB2     6.00                
  9 GLY  HA2    11 AIB  HN      4.90                
  9 GLY  HA2    12 ALA  HN      5.50                
  9 GLY  HA2    12 ALA  QB      6.00                
  9 GLY  HA2    13 ALA  HN      5.00                
 10 AIB  HN     10 AIB  QB1     3.00                
 10 AIB  HN     11 AIB  HN      3.00                
 10 AIB  HN     12 ALA  HN      4.80                
 10 AIB  QB1    11 AIB  HN      3.00                
 10 AIB  QB2    12 ALA  HN      6.00                
 10 AIB  O1     14 AIB  HN      2.00                
 11 AIB  HN     11 AIB  QB1     3.00                
 11 AIB  HN     12 ALA  HN      3.20                
 11 AIB  QB2    14 AIB  HN      6.00                
 12 ALA  HN     12 ALA  HA      2.90                
 12 ALA  HN     12 ALA  QB      3.00                
 12 ALA  HN     13 ALA  HN      2.80                
 12 ALA  HN     13 ALA  HA      5.90                
 12 ALA  HN     14 AIB  HN      5.00                
 12 ALA  HN     15 PRO  HD2     6.40                
 12 ALA  HA     13 ALA  HN      3.50                
 12 ALA  HA     13 ALA  HA      5.90                
 12 ALA  HA     14 AIB  HN      4.40                
 12 ALA  HA     15 PRO  HG3     6.40                
 12 ALA  HA     15 PRO  HD2     6.40                
 12 ALA  HA     15 PRO  HD3     6.40                
 13 ALA  HN     13 ALA  QB      3.00                
 13 ALA  HN     14 AIB  HN      2.80                
 13 ALA  HN     15 PRO  HD2     5.00                
 13 ALA  HA     15 PRO  HG2     6.40                
 13 ALA  HA     15 PRO  HD2     6.40                
 13 ALA  HA     15 PRO  HD3     6.40                
 13 ALA  HA     16 AIB  HN      5.00                
 13 ALA  HA     17 AIB  HN      6.40                
 13 ALA  QB     15 PRO  HD2     7.40                
 14 AIB  HN     14 AIB  QB1     3.10                
 14 AIB  HN     15 PRO  HG2     6.40                
 14 AIB  HN     15 PRO  HG3     6.40                
 14 AIB  HN     15 PRO  HD2     4.40                
 14 AIB  HN     15 PRO  HD3     3.90                
 14 AIB  HN     16 AIB  HN      5.00                
 14 AIB  HN     17 AIB  HN      5.10                
 14 AIB  QB1    15 PRO  HD3     3.60                
 15 PRO  HA     17 AIB  HN      4.10                
 15 PRO  HA     18 AIB  HN      6.20                
 15 PRO  HB2    16 AIB  HN      3.40                
 15 PRO  HB2    17 AIB  HN      5.70                
 15 PRO  HB2    18 AIB  HN      6.40                
 15 PRO  HB3    17 AIB  HN      6.10                
 15 PRO  HG2    16 AIB  HN      5.00                
 15 PRO  HG2    17 AIB  HN      6.40                
 15 PRO  HD2    16 AIB  HN      4.40                
 15 PRO  HD2    17 AIB  HN      5.00                
 15 PRO  HD3    16 AIB  HN      5.00                
 15 PRO  HD3    17 AIB  HN      6.40                
 16 AIB  HN     16 AIB  QB1     3.00                
 16 AIB  QB1    17 AIB  HN      4.00                
 16 AIB  QB1    18 AIB  HN      6.00                
 16 AIB  QB1    19 GLN  QB      6.88                
 16 AIB  QB1    19 GLN  QG      7.00                
 16 AIB  QB1    20 TRO  HN      7.40                
 16 AIB  QB1    20 TRO  HD1     6.00                
 16 AIB  QB1    20 TRO  HE1     7.40                
 16 AIB  QB2    18 AIB  HN      6.00                
 16 AIB  QB2    19 GLN  QB      6.88                
 16 AIB  QB2    19 GLN  HE21    7.40                
 16 AIB  QB2    19 GLN  HE22    7.40                
 16 AIB  QB2    19 GLN  QE2     6.68                
 16 AIB  QB2    20 TRO  HN      7.40                
 16 AIB  QB2    20 TRO  HD1     6.00                
 16 AIB  QB2    20 TRO  HZ3     7.40                
 17 AIB  HN     17 AIB  QB1     3.00                
 17 AIB  HN     18 AIB  HN      3.00                
 17 AIB  HN     18 AIB  QB1     6.00                
 17 AIB  HN     18 AIB  QB2     6.00                
 17 AIB  HN     19 GLN  QG      6.00                
 17 AIB  QB1    19 GLN  HN      4.80                
 17 AIB  QB1    20 TRO  HB12    7.40                
 17 AIB  QB1    20 TRO  HB13    7.40                
 17 AIB  QB1    20 TRO  HD1     6.00                
 17 AIB  QB2    19 GLN  HN      6.00                
 17 AIB  QB2    19 GLN  QB      8.28                
 17 AIB  QB2    20 TRO  HN      6.00                
 17 AIB  QB2    20 TRO  HA      7.40                
 17 AIB  QB2    20 TRO  HB12    6.00                
 17 AIB  QB2    20 TRO  HB13    6.00                
 17 AIB  QB2    20 TRO  HD1     6.00                
 17 AIB  QB2    20 TRO  HE3     6.00                
 17 AIB  QB2    20 TRO  HE1     7.40                
 17 AIB  QB2    20 TRO  HZ3     7.40                
 17 AIB  QB2    20 TRO  QB2     6.00                
 18 AIB  HN     18 AIB  QB1     3.00                
 18 AIB  HN     19 GLN  HN      3.20                
 18 AIB  HN     19 GLN  HA      6.30                
 18 AIB  HN     19 GLN  HB2     6.40                
 18 AIB  HN     19 GLN  HB3     6.40                
 18 AIB  HN     19 GLN  QB      6.14                
 18 AIB  HN     19 GLN  QG      7.40                
 18 AIB  HN     20 TRO  HN      5.00                
 18 AIB  QB1    19 GLN  QG      7.00                
 18 AIB  QB2    19 GLN  HE21    7.40                
 18 AIB  QB2    19 GLN  HE22    7.40                
 18 AIB  QB2    20 TRO  HN      6.00                
 18 AIB  QB2    20 TRO  QB1     8.29                
 18 AIB  QB2    20 TRO  QB2     6.00                
 19 GLN  HN     19 GLN  HB2     3.70                
 19 GLN  HN     19 GLN  HB3     3.70                
 19 GLN  HN     19 GLN  QB      3.21                
 19 GLN  HN     19 GLN  QG      5.90                
 19 GLN  HN     19 GLN  QE2     7.27                
 19 GLN  HN     20 TRO  HN      2.80                
 19 GLN  HN     20 TRO  QB1     7.29                
 19 GLN  HN     20 TRO  QB2     6.40                
 19 GLN  HA     20 TRO  HN      3.60                
 19 GLN  HA     20 TRO  QB2     6.40                
 19 GLN  HB2    20 TRO  HN      5.30                
 19 GLN  HB2    20 TRO  HD1     6.40                
 19 GLN  HB3    20 TRO  HN      5.30                
 19 GLN  HB3    20 TRO  HD1     6.40                
 19 GLN  QG     20 TRO  HN      7.40                
 19 GLN  QG     20 TRO  HD1     7.40                
 20 TRO  HN     20 TRO  HD1     6.40                
 20 TRO  HA     20 TRO  HD1     5.00                
 20 TRO  HA     20 TRO  HE3     5.00                
 20 TRO  HE3    20 TRO  QB2     5.00     
# TORSION ANGLE CONSTRAINTS:
   2 PHE   PHI    -205.0   -45.0
   2 PHE   PHI     -75.0   195.0
   2 PHE   PSI    -335.0    -5.0
   2 PHE   PSI     -75.0    85.0
   3 AIB   PHI     -95.0   -45.0
   3 AIB   PSI     -75.0   -35.0
   4 SER   PHI     -85.0   -65.0
   4 SER   PSI     -15.0     5.0
   5 AIB   PHI     -95.0   -75.0
   5 AIB   PSI     -45.0   -25.0
   6 DIV   PHI     -95.0   -65.0
   6 DIV   PSI     -55.0   -45.0
   7 LEU   PHI     -65.0   -45.0
   7 LEU   CHI1   -135.0  -105.0
   7 LEU   CHI2   -335.0   -25.0
   7 LEU   CHI2    -65.0    85.0
   7 LEU   PSI     -55.0   -35.0
   8 GLN   PHI     -75.0   -55.0
   8 GLN   CHI1   -105.0   -95.0
   8 GLN   CHI2   -165.0   -55.0
   8 GLN   PSI     -35.0   -25.0
   9 GLY   PHI     -95.0   -75.0
   9 GLY   PSI     -55.0   -25.0
  10 AIB   PHI     -55.0   -35.0
  10 AIB   PSI     -55.0   -45.0
  11 AIB   PHI     -65.0   -45.0
  11 AIB   PSI     -55.0   -25.0
  12 ALA   PHI     -85.0   -75.0
  12 ALA   PSI     -15.0     5.0
  13 ALA   PHI    -115.0   -95.0
  13 ALA   PSI     -35.0     5.0
  14 AIB   PHI     -65.0   -35.0
  14 AIB   PSI     -55.0   -35.0
  15 PRO   PSI     -85.0   -25.0
  16 AIB   PHI     -95.0   -25.0
  16 AIB   PSI     -55.0    15.0
  17 AIB   PHI     -75.0   -45.0
  17 AIB   PSI     -65.0     5.0
  17 AIB   PSI      -5.0   345.0
  18 AIB   PHI     -75.0   -35.0
  18 AIB   PSI     -35.0     5.0
  19 GLN   PHI    -285.0   -45.0
  19 GLN   PHI    -205.0    95.0
  19 GLN   PHI     -75.0   205.0
  19 GLN   PSI     -75.0    75.0
  20 TRO   PHI      45.0   285.0
  20 TRO   PHI    -165.0    75.0





  Entry H atom name         Submitted Coord H atom name
    1   1H    ACE   1          1HH3      ACE   1 -15.093  -3.029   1.111
    2   2H    ACE   1          2HH3      ACE   1 -14.662  -1.308   0.970
    3   3H    ACE   1          3HH3      ACE   1 -15.182  -2.216  -0.470
    4    H    PHE   2           H        PHE   2 -13.814  -4.366  -0.776
    5    HA   PHE   2           HA       PHE   2 -11.219  -4.489   0.133
    6   1HB   PHE   2          1HB       PHE   2 -12.661  -6.171  -1.211
    7   2HB   PHE   2          2HB       PHE   2 -12.335  -5.213  -2.642
    8    HD1  PHE   2          1HD       PHE   2 -10.774  -7.351  -0.068
    9    HD2  PHE   2          2HD       PHE   2 -10.278  -5.418  -3.814
   10    HE1  PHE   2          1HE       PHE   2  -8.667  -8.656  -0.463
   11    HE2  PHE   2          2HE       PHE   2  -8.171  -6.723  -4.208
   12    HZ   PHE   2           HZ       PHE   2  -7.390  -8.326  -2.528
   13   1HN   AIB   3           H        AIB   3 -12.617  -2.682  -2.598
   14   1HB1  AIB   3          1HB1      AIB   3 -13.055  -0.678  -3.384
   15   2HB1  AIB   3          2HB1      AIB   3 -12.391  -1.266  -4.933
   16   3HB1  AIB   3          3HB1      AIB   3 -11.876   0.312  -4.289
   17   1HB2  AIB   3          1HB2      AIB   3 -10.380  -2.201  -5.189
   18   2HB2  AIB   3          2HB2      AIB   3  -9.499  -2.849  -3.781
   19   3HB2  AIB   3          3HB2      AIB   3  -9.173  -1.185  -4.346
   20    H    SER   4           H        SER   4 -12.162  -0.306  -1.196
   21    HA   SER   4           HA       SER   4 -10.175   1.721  -0.906
   22   1HB   SER   4          1HB       SER   4 -12.617   1.037   0.791
   23   2HB   SER   4          2HB       SER   4 -11.623   2.464   1.007
   24    HG   SER   4           HG       SER   4 -12.478   3.396  -0.759
   25   1HN   AIB   5           H        AIB   5 -10.533  -1.496   0.073
   26   1HB1  AIB   5          1HB1      AIB   5  -9.340  -3.785   2.526
   27   2HB1  AIB   5          2HB1      AIB   5  -9.322  -3.743   0.741
   28   3HB1  AIB   5          3HB1      AIB   5 -10.793  -3.268   1.624
   29   1HB2  AIB   5          1HB2      AIB   5  -8.318  -0.897   3.508
   30   2HB2  AIB   5          2HB2      AIB   5  -9.683  -2.010   3.790
   31   3HB2  AIB   5          3HB2      AIB   5  -9.987  -0.379   3.125
   32   1HN   DIV   6           H        DIV   6  -8.298  -2.254  -0.661
   33   1HB1  DIV   6          2HB1      DIV   6  -5.135  -2.691   1.154
   34   2HB1  DIV   6          3HB1      DIV   6  -4.209  -2.978  -0.346
   35   1HG1  DIV   6          1HG1      DIV   6  -4.781  -5.166  -0.237
   36   2HG1  DIV   6          2HG1      DIV   6  -5.658  -4.836   1.255
   37   3HG1  DIV   6          3HG1      DIV   6  -6.512  -4.748  -0.284
   38   1HB2  DIV   6          1HB2      DIV   6  -6.282  -3.621  -2.359
   39   2HB2  DIV   6          2HB2      DIV   6  -5.510  -2.137  -2.829
   40   3HB2  DIV   6          3HB2      DIV   6  -7.255  -2.167  -2.578
   41    H    LEU   7           H        LEU   7  -7.361   0.170  -1.263
   42    HA   LEU   7           HA       LEU   7  -5.232   1.758  -1.806
   43   1HB   LEU   7          1HB       LEU   7  -7.992   2.054  -1.301
   44   2HB   LEU   7          2HB       LEU   7  -7.181   3.233  -0.289
   45    HG   LEU   7           HG       LEU   7  -6.178   4.312  -2.153
   46   1HD1  LEU   7          1HD1      LEU   7  -7.119   2.993  -4.459
   47   2HD1  LEU   7          2HD1      LEU   7  -5.441   3.137  -3.884
   48   3HD1  LEU   7          3HD1      LEU   7  -6.427   1.734  -3.409
   49   1HD2  LEU   7          1HD2      LEU   7  -8.835   4.340  -1.742
   50   2HD2  LEU   7          2HD2      LEU   7  -8.021   5.325  -2.982
   51   3HD2  LEU   7          3HD2      LEU   7  -8.803   3.791  -3.435
   52    H    GLN   8           H        GLN   8  -6.531   0.815   1.411
   53    HA   GLN   8           HA       GLN   8  -4.903   2.566   2.842
   54   1HB   GLN   8          1HB       GLN   8  -6.643   0.221   3.429
   55   2HB   GLN   8          2HB       GLN   8  -5.376   0.506   4.605
   56   1HG   GLN   8          1HG       GLN   8  -6.241   3.061   4.335
   57   2HG   GLN   8          2HG       GLN   8  -7.722   2.242   3.879
   58   1HE2  GLN   8          1HE2      GLN   8  -8.888   2.766   5.651
   59   2HE2  GLN   8          2HE2      GLN   8  -8.578   2.177   7.250
   60    H    GLY   9           H        GLY   9  -4.430  -0.716   1.514
   61   1HA   GLY   9          1HA       GLY   9  -1.980  -1.188   2.953
   62   2HA   GLY   9          2HA       GLY   9  -2.683  -2.162   1.677
   63   1HN   AIB  10           H        AIB  10  -2.956  -0.171  -0.345
   64   1HB1  AIB  10          1HB1      AIB  10  -3.148   0.921  -1.960
   65   2HB1  AIB  10          2HB1      AIB  10  -1.916   0.711  -3.235
   66   3HB1  AIB  10          3HB1      AIB  10  -2.009   2.244  -2.336
   67   1HB2  AIB  10          1HB2      AIB  10   0.726   0.116  -2.244
   68   2HB2  AIB  10          2HB2      AIB  10  -0.658  -0.922  -2.678
   69   3HB2  AIB  10          3HB2      AIB  10   0.160  -1.141  -1.104
   70   1HN   AIB  11           H        AIB  11  -2.137   2.487   0.190
   71   1HB1  AIB  11          1HB1      AIB  11  -2.160   5.229   0.856
   72   2HB1  AIB  11          2HB1      AIB  11  -1.322   5.042   2.421
   73   3HB1  AIB  11          3HB1      AIB  11  -2.474   3.798   1.879
   74   1HB2  AIB  11          1HB2      AIB  11  -0.540   5.280  -0.776
   75   2HB2  AIB  11          2HB2      AIB  11   0.828   4.136  -0.799
   76   3HB2  AIB  11          3HB2      AIB  11   0.776   5.437   0.425
   77    H    ALA  12           H        ALA  12  -0.693   1.562   2.162
   78    HA   ALA  12           HA       ALA  12   1.335   2.324   4.076
   79   1HB   ALA  12          1HB       ALA  12   0.442   0.654   5.385
   80   2HB   ALA  12          2HB       ALA  12  -0.965   0.966   4.340
   81   3HB   ALA  12          3HB       ALA  12   0.112  -0.409   3.996
   82    H    ALA  13           H        ALA  13   1.177   0.871   0.972
   83    HA   ALA  13           HA       ALA  13   3.605  -0.688   1.475
   84   1HB   ALA  13          1HB       ALA  13   2.086  -0.697  -1.124
   85   2HB   ALA  13          2HB       ALA  13   2.989  -2.011  -0.332
   86   3HB   ALA  13          3HB       ALA  13   1.391  -1.531   0.287
   87   1HN   AIB  14           H        AIB  14   2.470   2.315   0.326
   88   1HB1  AIB  14          1HB1      AIB  14   4.235   5.004   0.453
   89   2HB1  AIB  14          2HB1      AIB  14   2.591   4.316   0.351
   90   3HB1  AIB  14          3HB1      AIB  14   3.276   5.185  -1.043
   91   1HB2  AIB  14          1HB2      AIB  14   4.302   4.058  -2.728
   92   2HB2  AIB  14          2HB2      AIB  14   3.003   2.849  -2.544
   93   3HB2  AIB  14          3HB2      AIB  14   4.708   2.320  -2.613
   94    HA   PRO  15           HA       PRO  15   7.674   3.687   1.223
   95   1HB   PRO  15          1HB       PRO  15   7.505   2.703   3.767
   96   2HB   PRO  15          2HB       PRO  15   7.148   4.369   3.358
   97   1HG   PRO  15          1HG       PRO  15   5.273   2.176   4.003
   98   2HG   PRO  15          2HG       PRO  15   4.985   3.904   4.012
   99   1HD   PRO  15          1HD       PRO  15   4.143   2.034   2.006
  100   2HD   PRO  15          2HD       PRO  15   3.957   3.776   1.959
  101   1HN   AIB  16           H        AIB  16   6.201   0.723   2.379
  102   1HB1  AIB  16          1HB1      AIB  16   6.604  -2.733   1.644
  103   2HB1  AIB  16          2HB1      AIB  16   5.748  -1.502   0.675
  104   3HB1  AIB  16          3HB1      AIB  16   5.617  -1.481   2.450
  105   1HB2  AIB  16          1HB2      AIB  16   8.513  -0.513   3.626
  106   2HB2  AIB  16          2HB2      AIB  16   9.498  -1.357   2.402
  107   3HB2  AIB  16          3HB2      AIB  16   8.140  -2.208   3.194
  108   1HN   AIB  17           H        AIB  17   6.770   0.192  -0.559
  109   1HB1  AIB  17          1HB1      AIB  17   6.952   1.338  -2.784
  110   2HB1  AIB  17          2HB1      AIB  17   6.231  -0.292  -2.894
  111   3HB1  AIB  17          3HB1      AIB  17   7.485   0.204  -4.057
  112   1HB2  AIB  17          1HB2      AIB  17   8.359  -1.900  -3.483
  113   2HB2  AIB  17          2HB2      AIB  17   8.368  -2.381  -1.765
  114   3HB2  AIB  17          3HB2      AIB  17   9.826  -1.645  -2.491
  115   1HN   AIB  18           H        AIB  18   8.195   2.194  -1.268
  116   1HB1  AIB  18          1HB1      AIB  18   9.970   5.087  -0.841
  117   2HB1  AIB  18          2HB1      AIB  18   9.958   3.898   0.491
  118   3HB1  AIB  18          3HB1      AIB  18   8.510   4.109  -0.521
  119   1HB2  AIB  18          1HB2      AIB  18  10.681   4.722  -2.793
  120   2HB2  AIB  18          2HB2      AIB  18   9.589   3.521  -3.530
  121   3HB2  AIB  18          3HB2      AIB  18  11.321   3.135  -3.314
  122    H    GLN  19           H        GLN  19  10.358   0.919  -0.014
  123    HA   GLN  19           HA       GLN  19  12.949   1.514   0.952
  124   1HB   GLN  19          1HB       GLN  19  11.240  -1.002   1.182
  125   2HB   GLN  19          2HB       GLN  19  12.736  -0.742   2.057
  126   1HG   GLN  19          1HG       GLN  19  10.342   1.146   2.228
  127   2HG   GLN  19          2HG       GLN  19  10.616  -0.168   3.355
  128   1HE2  GLN  19          1HE2      GLN  19  11.297   3.033   2.535
  129   2HE2  GLN  19          2HE2      GLN  19  12.528   3.386   3.701
  130    H    TPL  20           H        TRO  20  11.588  -0.964  -1.408
  131    HA   TPL  20           HA       TRO  20  14.295  -1.970  -1.933
  132   1HB   TPL  20          2HB1      TRO  20  13.106  -3.749  -3.033
  133   2HB   TPL  20          3HB1      TRO  20  11.870  -2.633  -3.667
  134    HD1  TPL  20          1HD       TRO  20   9.746  -3.872  -2.547
  135    HE3  TPL  20          3HE       TRO  20  14.109  -2.585  -0.067
  136    HE1  TPL  20          1HE       TRO  20   9.021  -4.329  -0.168
  137    HZ3  TPL  20          3HZ       TRO  20  14.112  -2.779   2.432
  138    HZ2  TPL  20          2HZ       TRO  20  10.026  -4.196   2.384
  139    HH2  TPL  20          2HH       TRO  20  12.106  -3.581   3.633
  140   1HC   TPL  20          1HB2      TRO  20  12.885  -0.130  -3.871
  141   2HC   TPL  20          2HB2      TRO  20  13.847  -1.511  -4.496
  142    HO   TPL  20           HH       TRO  20  15.167  -0.100  -2.463