view test-data/ZAFF.prep @ 13:095ad4d096d1 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:18:33 +0000
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    1    1    2
ZAFF_201108 set created by MTK++/MCPB
CYSTEINE with negative charge

 CY1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.46300
   5  HN    H     E    4   3   2     1.010   119.800     0.000   0.25200
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03500
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.04800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000  -0.54300
   9  HB3   H1    E    8   6   4     1.090   109.500    60.000   0.18377
  10  HB2   H1    E    8   6   4     1.090   109.500   300.000   0.18377
  11  SG    S1    E    8   6   4     1.810   116.000   180.000  -0.43963
  12  C     C     M    6   4   3     1.522   111.100   180.000   0.61600
  13  O     O     E   12   6   4     1.229   120.500     0.000  -0.50400
 
IMPROPER
 -M   CA   N    HN 
 CA   +M   C    O  
 
DONE
Zinc(II) Ion

 ZN1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.52437
 
DONE
CYSTEINE with negative charge

 CY2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.46300
   5  HN    H     E    4   3   2     1.010   119.800     0.000   0.25200
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03500
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.04800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000  -0.42561
   9  HB3   H1    E    8   6   4     1.090   109.500    60.000   0.17337
  10  HB2   H1    E    8   6   4     1.090   109.500   300.000   0.17337
  11  SG    S2    E    8   6   4     1.810   116.000   180.000  -0.44155
  12  C     C     M    6   4   3     1.522   111.100   180.000   0.61600
  13  O     O     E   12   6   4     1.229   120.500     0.000  -0.50400
 
IMPROPER
 -M   CA   N    HN 
 CA   +M   C    O  
 
DONE
HISTIDINE EPSILONH

 HE1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.04092
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.06506
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.06506
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.11300
  12  ND1   N1    S   11   8   6     1.390   122.000   180.000  -0.08206
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.14656
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.19871
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.01782
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.27163
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.19685
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.12407
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.43655
 
DONE
CYSTEINE with negative charge

 CY3 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.46300
   5  HN    H     E    4   3   2     1.010   119.800     0.000   0.25200
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03500
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.04800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000  -0.54858
   9  HB3   H1    E    8   6   4     1.090   109.500    60.000   0.23928
  10  HB2   H1    E    8   6   4     1.090   109.500   300.000   0.23928
  11  SG    S3    E    8   6   4     1.810   116.000   180.000  -0.57501
  12  C     C     M    6   4   3     1.522   111.100   180.000   0.61600
  13  O     O     E   12   6   4     1.229   120.500     0.000  -0.50400
 
IMPROPER
 -M   CA   N    HN 
 CA   +M   C    O  
 
DONE
HISTIDINE DELTAH

 HD1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.28625
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.10029
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.10029
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.19057
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.04145
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.25478
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000   0.12120
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.07902
  16  NE2   N2    S   14  12  11     1.310   109.000     0.000  -0.53575
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000   0.20757
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.16660
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN3 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.84354
 
DONE
CYSTEINE with negative charge

 CY4 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.46300
   5  HN    H     E    4   3   2     1.010   119.800     0.000   0.25200
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03500
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.04800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000  -0.17661
   9  HB3   H1    E    8   6   4     1.090   109.500    60.000   0.13861
  10  HB2   H1    E    8   6   4     1.090   109.500   300.000   0.13861
  11  SG    S4    E    8   6   4     1.810   116.000   180.000  -0.61293
  12  C     C     M    6   4   3     1.522   111.100   180.000   0.61600
  13  O     O     E   12   6   4     1.229   120.500     0.000  -0.50400
 
IMPROPER
 -M   CA   N    HN 
 CA   +M   C    O  
 
DONE
HISTIDINE DELTAH

 HD2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.02247
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.03771
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.03771
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.05567
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.09621
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.31291
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.10816
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.16876
  16  NE2   N3    S   14  12  11     1.310   109.000     0.000  -0.04270
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.10253
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.13565
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN4 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.45174
 
DONE
CYSTEINE with negative charge

 CY5 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.46300
   5  HN    H     E    4   3   2     1.010   119.800     0.000   0.25200
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03500
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.04800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.09333
   9  HB3   H1    E    8   6   4     1.090   109.500    60.000   0.02717
  10  HB2   H1    E    8   6   4     1.090   109.500   300.000   0.02717
  11  SG    S5    E    8   6   4     1.810   116.000   180.000  -0.51567
  12  C     C     M    6   4   3     1.522   111.100   180.000   0.61600
  13  O     O     E   12   6   4     1.229   120.500     0.000  -0.50400
 
IMPROPER
 -M   CA   N    HN 
 CA   +M   C    O  
 
DONE
HISTIDINE DELTAH

 HD3 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.19087
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.02593
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.02593
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.23217
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.00378
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.27721
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.07313
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.15761
  16  NE2   N4    S   14  12  11     1.310   109.000     0.000  -0.20593
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000   0.04659
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.10306
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN5 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.46992
 
DONE
ASPARTIC ACID

 AP1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.51630
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.29360
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.24878
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.00516
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.00516
  11  CG    C     B    8   6   4     1.527   109.470   180.000   0.55272
  12  OD1   O2    E   11   8   6     1.260   117.200    90.000  -0.65184
  13  OD2   D1    E   11   8   6     1.260   117.200   270.000  -0.69157
  14  C     C     M    6   4   3     1.522   111.100   180.000   0.53660
  15  O     O     E   14   6   4     1.229   120.500     0.000  -0.58190
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CB   OD1  CG   OD2
 
DONE
HISTIDINE EPSILONH

 HE4 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.08504
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.01528
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.01528
  11  CG    CC    S    8   6   4     1.510   115.000   180.000   0.11815
  12  ND1   E1    S   11   8   6     1.390   122.000   180.000  -0.34192
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.00828
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.14511
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.13423
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.31756
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.19050
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.16305
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN8 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   1.05092
 
DONE
ASPARTIC ACID

 AP2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.51630
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.29360
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.03810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08800
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.33519
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.07433
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.07433
  11  CG    C     B    8   6   4     1.527   109.470   180.000   0.52189
  12  OD1   D2    E   11   8   6     1.260   117.200    90.000  -0.52163
  13  OD2   D2    E   11   8   6     1.260   117.200   270.000  -0.66205
  14  C     C     M    6   4   3     1.522   111.100   180.000   0.53660
  15  O     O     E   14   6   4     1.229   120.500     0.000  -0.58190
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CB   OD1  CG   OD2
 
DONE
HISTIDINE DELTAH

 HD8 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.16974
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.01796
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.01796
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.05470
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.07381
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.28312
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.09436
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.17880
  16  NE2   NQ    S   14  12  11     1.310   109.000     0.000  -0.21845
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.14309
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.20161
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE DELTAH

 HD9 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.24934
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.01611
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.01611
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.01350
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.23979
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.36104
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.02222
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.18280
  16  NE2   NP    S   14  12  11     1.310   109.000     0.000  -0.11848
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.13507
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.13944
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE EPSILONH

 HE5 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.46072
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.09078
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.09078
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.10770
  12  ND1   E2    S   11   8   6     1.390   122.000   180.000  -0.06184
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.11534
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.19061
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.03558
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.33152
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.19902
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.15190
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 ZN9 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.57880
 
DONE
HISTIDINE DELTAH

 HDD INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.40554
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.02653
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.02653
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.22905
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.08710
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.29391
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.03989
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.17207
  16  NE2   NR    S   14  12  11     1.310   109.000     0.000  -0.09616
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.09905
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.16357
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
Zinc(II) Ion

 Z10 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.30693
 
DONE
HISTIDINE DELTAH

 HD4 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.22851
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.00852
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.00852
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.00477
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.03294
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.30707
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.16957
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.19403
  16  NE2   N5    S   14  12  11     1.310   109.000     0.000  -0.13847
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.14780
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.10770
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE DELTAH

 HD5 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.68544
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.11820
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.11820
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.27760
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.19557
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.33482
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.01077
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.20873
  16  NE2   N6    S   14  12  11     1.310   109.000     0.000  -0.14199
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000   0.03137
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.04768
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE EPSILONH

 HE2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.88299
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.21629
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.21629
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.25909
  12  ND1   N7    S   11   8   6     1.390   122.000   180.000  -0.15265
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.10122
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.15727
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.02146
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.33268
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.14773
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.15855
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
WATER, TIP3P MODEL

 WT1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  H1    HW    M    3   2   1     1.000   101.430   -98.890   0.47355
   5  O     O1    M    4   3   2     0.957   104.520   -39.220  -0.77719
   6  H2    HW    E    5   4   3     0.957   104.520  -151.000   0.47355
 
LOOP
 H1   H2 
 
DONE
Zinc(II) Ion

 ZN6 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.69239
 
DONE
HISTIDINE DELTAH

 HD6 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.00991
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000   0.04604
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000   0.04604
  11  CG    CC    S    8   6   4     1.510   115.000   180.000   0.02346
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.05199
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.29344
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.10727
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.19291
  16  NE2   N8    S   14  12  11     1.310   109.000     0.000  -0.23431
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000  -0.10958
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.13029
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE DELTAH

 HD7 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.41121
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.05230
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.05230
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.22655
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.13679
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.30149
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000   0.03317
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.16396
  16  NE2   N9    S   14  12  11     1.310   109.000     0.000  -0.24026
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000   0.05443
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.04564
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
HISTIDINE EPSILONH

 HE3 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.47187
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.07714
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.07714
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.24053
  12  ND1   N0    S   11   8   6     1.390   122.000   180.000   0.04467
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.08704
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.16785
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.13156
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.33211
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.11505
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.14818
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
hydroxyl

 OH1 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  O     O2    M    3   2   1     1.540   111.208   180.000  -1.00476
   5  H1    HO    E    4   3   2     0.947    97.223    90.000   0.41281
 
DONE
Zinc(II) Ion

 ZN7 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.66660
 
DONE
HISTIDINE DELTAH

 HDA INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000   0.01880
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.08810
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.74837
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.11954
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.11954
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.41256
  12  ND1   NA    B   11   8   6     1.390   122.000   180.000  -0.12169
  13  HD1   H     E   12  11   8     1.010   126.000     0.000   0.32152
  14  CE1   CR    B   12  11   8     1.320   108.000   180.000   0.15077
  15  HE1   H5    E   14  12  11     1.090   120.000   180.000   0.16196
  16  NE2   NT    S   14  12  11     1.310   109.000     0.000  -0.61460
  17  CD2   CV    S   16  14  12     1.360   110.000     0.000   0.33532
  18  HD2   H4    E   17  16  14     1.090   120.000   180.000   0.01604
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CG   CE1  ND1  HD1
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
WATER, TIP3P MODEL

 WT2 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  H1    HW    M    3   2   1     1.000   101.430   -98.890   0.44434
   5  O     O3    M    4   3   2     0.957   104.520   -39.220  -0.78345
   6  H2    HW    E    5   4   3     0.957   104.520  -151.000   0.44434
 
LOOP
 H1   H2 
 
DONE
Zinc(II) Ion

 Z11 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   1.11246
 
DONE
HISTIDINE EPSILONH

 HE6 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.05810
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.13600
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   1.05997
   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.21528
  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.21528
  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.28845
  12  ND1   NY    S   11   8   6     1.390   122.000   180.000  -0.49024
  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.00101
  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.15620
  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.04727
  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.34231
  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.12203
  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.26454
  19  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  20  O     O     E   19   6   4     1.229   120.500     0.000  -0.56790
 
LOOP
 CG   CD2
 
IMPROPER
 -M   CA   N    H  
 CA   +M   C    O  
 CE1  CD2  NE2  HE2
 CG   NE2  CD2  HD2
 ND1  NE2  CE1  HE1
 ND1  CD2  CG   CB 
 
DONE
WATER, TIP3P MODEL

 WT3 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4  H1    HW    M    3   2   1     1.000   101.430   -98.890   0.40063
   5  O     O4    M    4   3   2     0.957   104.520   -39.220  -0.60020
   6  H2    HW    E    5   4   3     0.957   104.520  -151.000   0.40063
 
LOOP
 H1   H2 
 
DONE
Zinc(II) Ion

 Z12 INT 1
 CORR OMIT DU   BEG 
0.00000
   1  DUMM  DU    M    0  -1  -2     0.000      .0        .0      .00000
   2  DUMM  DU    M    1   0  -1     1.449      .0        .0      .00000
   3  DUMM  DU    M    2   1   0     1.522   111.1        .0      .00000
   4 ZN     ZN    M    3   2   1     1.000    90.000   180.000   0.98985
 
DONE
STOP