diff 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
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ZAFF.prep	Thu Jan 27 17:18:33 2022 +0000
@@ -0,0 +1,1015 @@
+    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