REMARK GOES HERE, THIS FILE IS GENERATED BY MCPB.PY
MASS
M1 24.3                              Mg ion
M2 24.3                              Mg ion
M3 24.3                              Mg ion
Y1 16.00         0.434               carboxyl and phosphate group oxygen
Y7 16.00         0.434               carboxyl and phosphate group oxygen
Z2 16.00         0.434               carbonyl group oxygen
Z3 16.00         0.465               oxygen in hydroxyl group
Z4 16.00         0.434               carboxyl and phosphate group oxygen
Z5 16.00         0.434               Oxygen with one connected atom
Y2 16.00         0.434               Oxygen with one connected atom
Z6 16.00         0.434               Oxygen with one connected atom
Y8 16.00         0.434               Oxygen with one connected atom
Y3 16.00         0.000               oxygen in TIP3P water
Y9 16.00         0.000               oxygen in TIP3P water
Y4 16.00         0.000               oxygen in TIP3P water
Z7 16.00         0.000               oxygen in TIP3P water
Y5 16.00         0.000               oxygen in TIP3P water
Y6 16.00         0.000               oxygen in TIP3P water
Z1 16.00         0.000               oxygen in TIP3P water
 
BOND
M1-Y2   75.1    1.9785      Created by Seminario method using MCPB.py
M1-Y3   20.8    2.1938      Created by Seminario method using MCPB.py
M1-Y4   46.8    2.1020      Created by Seminario method using MCPB.py
M1-Y5   18.8    2.2245      Created by Seminario method using MCPB.py
M1-Y6   24.3    2.2305      Created by Seminario method using MCPB.py
M2-Y2   44.0    2.1039      Created by Seminario method using MCPB.py
M2-Y5    0.0    3.8542      Created by Seminario method using MCPB.py
M2-Y8   50.2    2.0893      Created by Seminario method using MCPB.py
M2-Y9   55.0    2.0535      Created by Seminario method using MCPB.py
M2-Z1   30.4    2.1648      Created by Seminario method using MCPB.py
M3-Z5   40.6    2.0943      Created by Seminario method using MCPB.py
M3-Z6   40.8    2.0861      Created by Seminario method using MCPB.py
M3-Z7   38.1    2.1246      Created by Seminario method using MCPB.py
Y1-M1   49.2    2.0281      Created by Seminario method using MCPB.py
Y7-M2   23.6    2.0885      Created by Seminario method using MCPB.py
Z2-M3   17.4    2.1222      Created by Seminario method using MCPB.py
Z3-M3   22.8    2.1501      Created by Seminario method using MCPB.py
Z4-M3   18.1    2.1107      Created by Seminario method using MCPB.py
2C-Z3  320.0    1.4100
C -Z2  570.0    1.229       JCC,7,(1986),230; AA,CYT,GUA,THY,URA
CO-Y1  656.0    1.2500
CO-Y7  656.0    1.2500
CO-Z4  656.0    1.2500
Y3-HW  553.0    0.9572    ! TIP3P water
Y4-HW  553.0    0.9572    ! TIP3P water
Y5-HW  553.0    0.9572    ! TIP3P water
Y6-HW  553.0    0.9572    ! TIP3P water
Y9-HW  553.0    0.9572    ! TIP3P water
Z1-HW  553.0    0.9572    ! TIP3P water
Z3-HO  553.0    0.960       JCC,7,(1986),230; SUGARS,SER,TYR
Z7-HW  553.0    0.9572    ! TIP3P water
p5-Y2  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
p5-Y8  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
p5-Z5  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
p5-Z6  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
 
ANGL
2C-Z3-M3    50.52     122.45    Created by Seminario method using MCPB.py
C -Z2-M3    42.77     153.72    Created by Seminario method using MCPB.py
CO-Y1-M1    69.24     128.47    Created by Seminario method using MCPB.py
CO-Y7-M2    44.36     141.40    Created by Seminario method using MCPB.py
CO-Z4-M3    55.21     131.74    Created by Seminario method using MCPB.py
M1-Y2-M2    35.02     117.84    Created by Seminario method using MCPB.py
M1-Y2-p5    69.03     117.67    Created by Seminario method using MCPB.py
M1-Y3-HW    19.71      93.71    Created by Seminario method using MCPB.py
M1-Y4-HW    36.13     103.86    Created by Seminario method using MCPB.py
M1-Y5-HW    29.97     101.88    Created by Seminario method using MCPB.py
M1-Y5-M2    35.68      63.79    Created by Seminario method using MCPB.py
M1-Y6-HW    40.40     113.10    Created by Seminario method using MCPB.py
M2-Y2-p5    51.07     122.67    Created by Seminario method using MCPB.py
M2-Y5-HW    44.20     126.68    Created by Seminario method using MCPB.py
M2-Y8-p5    79.06      93.75    Created by Seminario method using MCPB.py
M2-Y9-HW    39.64     110.12    Created by Seminario method using MCPB.py
M2-Z1-HW    20.27      93.07    Created by Seminario method using MCPB.py
M3-Z3-HO    38.42      96.47    Created by Seminario method using MCPB.py
M3-Z5-p5    63.25     118.62    Created by Seminario method using MCPB.py
M3-Z6-p5    73.66     123.84    Created by Seminario method using MCPB.py
M3-Z7-HW    34.17     102.60    Created by Seminario method using MCPB.py
Y1-M1-Y2    60.27     100.38    Created by Seminario method using MCPB.py
Y1-M1-Y3    59.46      78.82    Created by Seminario method using MCPB.py
Y1-M1-Y4    55.90      98.69    Created by Seminario method using MCPB.py
Y1-M1-Y5    36.22      91.67    Created by Seminario method using MCPB.py
Y1-M1-Y6    32.20     162.98    Created by Seminario method using MCPB.py
Y3-M1-Y2    44.47     173.58    Created by Seminario method using MCPB.py
Y4-M1-Y2    66.81      93.92    Created by Seminario method using MCPB.py
Y4-M1-Y3    59.90      79.95    Created by Seminario method using MCPB.py
Y5-M1-Y2    49.67     102.84    Created by Seminario method using MCPB.py
Y5-M1-Y3    45.58      83.57    Created by Seminario method using MCPB.py
Y5-M1-Y4    40.52     158.40    Created by Seminario method using MCPB.py
Y5-M2-Y2    59.28      58.55    Created by Seminario method using MCPB.py
Y5-M2-Y8    48.09     149.73    Created by Seminario method using MCPB.py
Y5-M2-Y9    40.26      46.91    Created by Seminario method using MCPB.py
Y6-M1-Y2    63.96      87.29    Created by Seminario method using MCPB.py
Y6-M1-Y3    63.50      95.20    Created by Seminario method using MCPB.py
Y6-M1-Y4    53.19      95.88    Created by Seminario method using MCPB.py
Y6-M1-Y5    33.72      71.72    Created by Seminario method using MCPB.py
Y7-M2-Y2    78.12      90.29    Created by Seminario method using MCPB.py
Y7-M2-Y5    32.52      71.95    Created by Seminario method using MCPB.py
Y7-M2-Y8    43.75     106.70    Created by Seminario method using MCPB.py
Y7-M2-Y9    34.82      92.64    Created by Seminario method using MCPB.py
Y7-M2-Z1    59.58      83.42    Created by Seminario method using MCPB.py
Y8-M2-Y2    72.40      91.53    Created by Seminario method using MCPB.py
Y9-M2-Y2    40.98      99.33    Created by Seminario method using MCPB.py
Y9-M2-Y8    65.40     157.81    Created by Seminario method using MCPB.py
Z1-M2-Y2    41.67     163.75    Created by Seminario method using MCPB.py
Z1-M2-Y5    56.75     132.14    Created by Seminario method using MCPB.py
Z1-M2-Y8    74.05      76.09    Created by Seminario method using MCPB.py
Z1-M2-Y9    36.59      95.92    Created by Seminario method using MCPB.py
Z2-M3-Z3    46.30      77.20    Created by Seminario method using MCPB.py
Z2-M3-Z4    44.55     164.64    Created by Seminario method using MCPB.py
Z2-M3-Z5    39.50      95.21    Created by Seminario method using MCPB.py
Z2-M3-Z6    30.75      96.33    Created by Seminario method using MCPB.py
Z2-M3-Z7    30.96      85.32    Created by Seminario method using MCPB.py
Z3-M3-Z4    47.47      89.38    Created by Seminario method using MCPB.py
Z3-M3-Z5    45.77     172.40    Created by Seminario method using MCPB.py
Z3-M3-Z6    43.31      91.70    Created by Seminario method using MCPB.py
Z3-M3-Z7    43.93      93.34    Created by Seminario method using MCPB.py
Z4-M3-Z5    42.72      98.08    Created by Seminario method using MCPB.py
Z4-M3-Z6    70.30      91.44    Created by Seminario method using MCPB.py
Z4-M3-Z7    70.86      88.08    Created by Seminario method using MCPB.py
Z6-M3-Z5    59.34      89.56    Created by Seminario method using MCPB.py
Z7-M3-Z5    64.85      85.52    Created by Seminario method using MCPB.py
Z7-M3-Z6    45.25     174.93    Created by Seminario method using MCPB.py
2C-C -Z2    80.0      120.40
2C-CO-Y1    70.0      117.00
2C-CO-Y7    70.0      117.00
2C-CO-Z4    70.0      117.00
2C-Z3-HO    55.0      108.50
CX-2C-Z3    50.0      109.50
HW-Y3-HW    100.      104.52    TIP3P water
HW-Y4-HW    100.      104.52    TIP3P water
HW-Y5-HW    100.      104.52    TIP3P water
HW-Y6-HW    100.      104.52    TIP3P water
HW-Y9-HW    100.      104.52    TIP3P water
HW-Z1-HW    100.      104.52    TIP3P water
HW-Z7-HW    100.      104.52    TIP3P water
N -C -Z2    80.0      122.90    AA general
Y2-p5-Z5    45.8      115.80              SOURCE3           17    5.7902
Y7-CO-Y1    80.0      126.00
Y8-p5-Z6    45.8      115.80              SOURCE3           17    5.7902
Y8-p5-o     45.8      115.80              SOURCE3           17    5.7902
Z3-2C-H1    50.0      109.50
Z4-CO-O2    80.0      126.00
o -p5-Y2    45.8      115.80              SOURCE3           17    5.7902
o -p5-Z5    45.8      115.80              SOURCE3           17    5.7902
o -p5-Z6    45.8      115.80              SOURCE3           17    5.7902
os-p5-Y2    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
os-p5-Y8    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
os-p5-Z5    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
os-p5-Z6    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
 
DIHE
2C-2C-CO-Z4    1      0.064        0.0  -4.0
2C-2C-CO-Z4    1       0.39      180.0   2.0
2C-C -Z2-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-CO-Y1-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-CO-Y7-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-CO-Z4-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-Z3-M3-Z4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-Z3-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-Z3-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
2C-Z3-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
C -CX-2C-Z3    1      0.129        0.0  -4.0       S
C -CX-2C-Z3    1      0.401        0.0  -3.0
C -CX-2C-Z3    1      0.218      180.0  -2.0
C -CX-2C-Z3    1      0.661      180.0   1.0
C -Z2-M3-Z3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
C -Z2-M3-Z4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
C -Z2-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
C -Z2-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
C -Z2-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y1-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y1-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y1-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y1-M1-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y1-M1-Y6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y7-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y7-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y7-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y7-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Y7-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Z4-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Z4-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CO-Z4-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
CX-2C-C -Z2    1        0.0        0.0   1.0
CX-2C-CO-Y1    1      0.031      180.0  -4.0
CX-2C-CO-Y1    1        0.0        0.0  -3.0
CX-2C-CO-Y1    1      0.769      180.0  -2.0
CX-2C-CO-Y1    1        0.0        0.0   1.0
CX-2C-CO-Y7    1      0.031      180.0  -4.0
CX-2C-CO-Y7    1        0.0        0.0  -3.0
CX-2C-CO-Y7    1      0.769      180.0  -2.0
CX-2C-CO-Y7    1        0.0        0.0   1.0
CX-2C-Z3-HO    1      0.007        0.0  -4.0
CX-2C-Z3-HO    1      0.267        0.0  -3.0
CX-2C-Z3-HO    1      0.444        0.0  -2.0
CX-2C-Z3-HO    1      0.211        0.0   1.0
CX-2C-Z3-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
H -N -C -Z2    1        2.5      180.0  -2.0         JCC,7,(1986),230
H -N -C -Z2    1        2.0        0.0   1.0         J.C.cistrans-NMA DE
HO-Z3-2C-H1    3        0.5        0.0   3.0         JCC,7,(1986),230
HW-Y3-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y4-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y4-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y5-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y6-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y6-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y6-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y6-M1-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y9-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Y9-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z1-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z1-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z1-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z1-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z7-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
HW-Z7-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-p5-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y2-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y5-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y5-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y5-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M1-Y5-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y2-p5-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y2-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y2-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y5-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y5-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y5-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y7-CO-Y1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y8-p5-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y8-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
M2-Y8-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z3-2C-H1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z4-CO-O2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z5-p5-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z5-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z5-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z6-p5-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z6-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
M3-Z6-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
N -C -Z2-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
N -CX-2C-Z3    1       0.16        0.0  -4.0
N -CX-2C-Z3    1      0.401        0.0  -3.0
N -CX-2C-Z3    1      0.246      180.0  -2.0
N -CX-2C-Z3    1      0.666        0.0   1.0
Y1-CO-2C-HC    1        0.0        0.0   2.0
Y1-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y5-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y1-M1-Y6-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y3-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y3-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y4-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y4-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y4-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y5-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y6-M1-Y5-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-CO-2C-HC    1        0.0        0.0   2.0
Y7-CO-Y1-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y2-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y5-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y7-M2-Z1-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y8-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y9-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Y9-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z1-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z1-M2-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z1-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z1-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-C -2C-HC    1       0.08      180.0  -3.0    Junmei et al, 1999 (HC-CT-C -O )
Z2-C -2C-HC    1        0.0        0.0  -2.0
Z2-C -2C-HC    1        0.8        0.0   1.0
Z2-M3-Z3-2C    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-M3-Z4-CO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z2-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z3-2C-CX-H1    1        0.0        0.0  -3.0
Z3-2C-CX-H1    1       0.25        0.0   1.0
Z3-M3-Z4-CO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z3-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z3-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z3-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z4-CO-2C-HC    1        0.0        0.0   2.0
Z4-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z4-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z4-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z4-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z5-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z6-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z6-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z7-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z7-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
Z7-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
p5-Y8-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
p5-Z6-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
 
IMPR
X -X -C -Z2         10.5         180.          2.           JCC,7,(1986),230
X -O2-CO-Z4        10.5          180.          2.
X -Y1-CO-Y7        10.5          180.          2.
 
NONB
  M1          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
  M2          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
  M3          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
  Y1          1.6612  0.2100             OPLS
  Y7          1.6612  0.2100             OPLS
  Z2          1.6612  0.2100             OPLS
  Z3          1.7210  0.2104             OPLS
  Z4          1.6612  0.2100             OPLS
  Z5          1.6612  0.2100             OPLS
  Y2          1.6612  0.2100             OPLS
  Z6          1.6612  0.2100             OPLS
  Y8          1.6612  0.2100             OPLS
  Y3          1.7683  0.1520             TIP3P water model
  Y9          1.7683  0.1520             TIP3P water model
  Y4          1.7683  0.1520             TIP3P water model
  Z7          1.7683  0.1520             TIP3P water model
  Y5          1.7683  0.1520             TIP3P water model
  Y6          1.7683  0.1520             TIP3P water model
  Z1          1.7683  0.1520             TIP3P water model
 
