Thank you very much for your suggestions.
Unfortunately I still have some problem.
I have tried to modify amoebapro.prm in order to insert ion parameters
from amoeba.prm of tinker. To do that I have added the ions in the atom
type definitions section, at the end of atom list, in amoebapro.prm. I
attach the modified amoebapro.prm here (amoebrapro2.prm)
What it is the meaning of the third column in the atom section? I try to
search in the manual of amber 10 and in the web but I could not able to
find informations...
Furthermore I added the vdw parameters in the Van der Waals Parameters
section, the dipole parameters in Dipole Polarizability Parameters
section and finally the multi-pole parameters values for the new atoms.
Anyway, it seems to do not work and I have the error
>sleap
>source leaprc.amoeba
>loadoff ions08.lib
>loadamoebaparams amoebrapro2.prm
.
.
.
read amoeba atom
sleap: ambfrc-amoeba.cpp:35: void
mort::ambfrc::amoeba::read_atom(std::basic_istream<char,
std::char_traits<char>> &, mort::molecule_t &,mort::molecule_t &):
Assertion `atomid==atomff.natom()+1' failed.
Aborted
So, it seems not able to read the atoms name. I think that the problem
is in the third column of atmos type definitions section. I really do
not know what to put in this column for the new ions...
Thanks in advance for any possible answer
case wrote:
> On Fri, Sep 11, 2009, Ivan Gladich wrote:
>
>> The amoeba.prm that I have attached in the previous mail comes from the
>> tinker web site.
>> Indeed, in amoebapro.prm there are not halide and alkali ions
>> parameters for amoeba force field (that in amoeba.prm are present).
>> Does already exist a file with these parameters that I can load with
>> sleap (in the same way of amoebapro.prm) without any problem?
>
> It seems that the amoeba.prm file has torsion parameters (I think with zero
> force constant) that connect atoms not connected by bonds. The data
> structures in sleap don't permit this. You could try to see how many of these
> torsions there are, and try deleting them. Or, you could copy the ion
> parameters into amoebapro.prm.
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------
Ivan Gladich, Ph.D.
Dreyfus Postdoctoral Fellow
Department of Chemistry
Purdue University
560 Oval Drive, box 140
West Lafayette
IN 47906 USA
Room: 265C
Tel:765-494-5225
e-mail: igladich.purdue.edu
web page: http://web.ics.purdue.edu/~igladich/
--------
##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield AMOEBA-PROTEIN
bond-cubic -2.55
bond-quartic 3.793125
angle-cubic -0.014
angle-quartic 0.000056
angle-pentic -0.0000007
angle-sextic 0.000000022
opbendunit 0.02191418
torsionunit 0.5
vdwtype BUFFERED-14-7
radiusrule CUBIC-MEAN
radiustype R-MIN
radiussize DIAMETER
epsilonrule HHG
dielectric 1.0
polarization MUTUAL
polar-damp 0.39
vdw-13-scale 0.0
vdw-14-scale 1.0
vdw-15-scale 1.0
mpole-11-scale 0.0
mpole-12-scale 0.0
mpole-13-scale 0.0
mpole-14-scale 0.4
mpole-15-scale 0.8
polar-11-scale 0.0
polar-12-scale 0.0
polar-13-scale 0.0
polar-14-scale 1.0
polar-15-scale 1.0
direct-11-scale 0.0
direct-12-scale 1.0
direct-13-scale 1.0
direct-14-scale 1.0
mutual-11-scale 1.0
mutual-12-scale 1.0
mutual-13-scale 1.0
mutual-14-scale 1.0
#############################
## ##
## Literature References ##
## ##
#############################
# P. Ren and J. W. Ponder, "Polarizable Atomic Multipole-based Potential
# for Proteins: Model and Parameterization", in preparation.
# J. W. Ponder and D. A. Case, "Force Fields for Protein Simulation",
# Adv. Prot. Chem., 66, 27-85 (2003)
# P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for
# Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003)
# P. Ren and J. W. Ponder, "A Consistent Treatment of Inter- and
# Intramolecular Polarization in Molecular Mechanics Calculations",
# J. Comput. Chem., 23, 1497-1506 (2002)
###############################################
## ##
## AMOEBA Protein Force Field Atom Classes ##
## ##
## 1 Backbone Amide Nitrogen ##
## 2 Glycine Alpha Carbon ##
## 3 Backbone Carbonyl Carbon ##
## 4 Amide or Guanidinium Hydrogen ##
## 5 Amide Carbonyl Oxygen ##
## 6 Methine Hydrogen ##
## 7 Methine Carbon ##
## 8 Methyl or Methylene Carbon ##
## 9 Methyl or Methylene Hydrogen ##
## 10 Hydroxyl Oxygen ##
## 11 Hydroxyl Hydrogen ##
## 12 Sulfide or Disulfide Sulfur ##
## 13 Sulfhydryl Hydrogen ##
## 14 Proline Backbone Nitrogen ##
## 15 Proline Ring Methylene Carbon ##
## 16 Phenyl Carbon ##
## 17 Phenyl Hydrogen ##
## 18 Phenolic Oxygen ##
## 19 Phenolic Hydrogen ##
## 20 Indole Carbon ##
## 21 Indole CH Hydrogen ##
## 22 Imidazole or Indole NH Nitrogen ##
## 23 Imidazole or Indole NH Hydrogen ##
## 24 Imidazole C=C Carbon ##
## 25 Imidazole CH Hydrogen ##
## 26 Imidazole N=C-N Carbon ##
## 27 Imidazole C=N Nitrogen ##
## 28 Carboxylate Carbon ##
## 29 Carboxylate Oxygen ##
## 30 Carboxylic Acid Carbonyl Oxygen ##
## 31 Carboxylic Acid Hydroxyl Oxygen ##
## 32 Carboxylic Acid Hydrogen ##
## 33 Ammonium Nitrogen ##
## 34 Ammonium Hydrogen ##
## 35 Guanidinium Carbon ##
## 36 Acetyl or NMe Methyl Carbon ##
## 37 N-Terminal Ammonium Nitrogen ##
## 38 N-Terminal Ammonium Hydrogen ##
## ##
###############################################
#############################
## ##
## Atom Type Definitions ##
## ##
#############################
atom 1 1 N "Glycine N" 7 14.003 3
atom 2 2 CA "Glycine CA" 6 12.000 4
atom 3 3 C "Glycine C" 6 12.000 3
atom 4 4 HN "Glycine HN" 1 1.008 1
atom 5 5 O "Glycine O" 8 15.995 1
atom 6 6 H "Glycine HA" 1 1.008 1
atom 7 1 N "Alanine N" 7 14.003 3
atom 8 7 CA "Alanine CA" 6 12.000 4
atom 9 3 C "Alanine C" 6 12.000 3
atom 10 4 HN "Alanine HN" 1 1.008 1
atom 11 5 O "Alanine O" 8 15.995 1
atom 12 6 H "Alanine HA" 1 1.008 1
atom 13 8 C "Alanine CB" 6 12.000 4
atom 14 9 H "Alanine HB" 1 1.008 1
atom 15 7 C "Valine CB" 6 12.000 4
atom 16 6 H "Valine HB" 1 1.008 1
atom 17 8 C "Valine CG" 6 12.000 4
atom 18 9 H "Valine HG" 1 1.008 1
atom 19 8 C "Leucine CB" 6 12.000 4
atom 20 9 H "Leucine HB" 1 1.008 1
atom 21 7 C "Leucine CG" 6 12.000 4
atom 22 6 H "Leucine HG" 1 1.008 1
atom 23 8 C "Leucine CD" 6 12.000 4
atom 24 9 H "Leucine HD" 1 1.008 1
atom 25 7 C "Isoleucine CB" 6 12.000 4
atom 26 6 H "Isoleucine HB" 1 1.008 1
atom 27 8 C "Isoleucine CG" 6 12.000 4
atom 28 9 H "Isoleucine HG" 1 1.008 1
atom 29 8 C "Isoleucine CG" 6 12.000 4
atom 30 9 H "Isoleucine HG" 1 1.008 1
atom 31 8 C "Isoleucine CD" 6 12.000 4
atom 32 9 H "Isoleucine HD" 1 1.008 1
atom 33 7 CA "Serine CA" 6 12.000 4
atom 34 8 C "Serine CB" 6 12.000 4
atom 35 9 H "Serine HB" 1 1.008 1
atom 36 10 OH "Serine OG" 8 15.995 2
atom 37 11 HO "Serine HG" 1 1.008 1
atom 38 7 C "Threonine CB" 6 12.000 4
atom 39 6 H "Threonine HB" 1 1.008 1
atom 40 8 C "Threonine CG" 6 12.000 4
atom 41 9 H "Threonine HG" 1 1.008 1
atom 42 10 OH "Threonine O" 8 15.995 2
atom 43 11 HO "Threonine H" 1 1.008 1
atom 44 7 CA "Cysteine CA" 6 12.000 4
atom 45 8 C "Cysteine CB" 6 12.000 4
atom 46 9 H "Cysteine HB" 1 1.008 1
atom 47 12 SH "Cysteine SG" 16 31.972 2
atom 48 13 HS "Cysteine HG" 1 1.008 1
atom 49 12 SS "Cystine SG" 16 31.972 2
atom 50 14 N "Proline N" 7 14.003 3
atom 51 7 CA "Proline CA" 6 12.000 4
atom 52 3 C "Proline C" 6 12.000 3
atom 53 5 O "Proline O" 8 15.995 1
atom 54 6 H "Proline HA" 1 1.008 1
atom 55 15 C "Proline CB" 6 12.000 4
atom 56 9 H "Proline HB" 1 1.008 1
atom 57 15 C "Proline CG" 6 12.000 4
atom 58 9 H "Proline HG" 1 1.008 1
atom 59 15 C "Proline CD" 6 12.000 4
atom 60 6 H "Proline HD" 1 1.008 1
atom 61 8 C "Phenylalanine CB" 6 12.000 4
atom 62 9 H "Phenylalanine HB" 1 1.008 1
atom 63 16 C "Phenylalanine CG" 6 12.000 3
atom 64 16 C "Phenylalanine CD" 6 12.000 3
atom 65 17 H "Phenylalanine HD" 1 1.008 1
atom 66 16 C "Phenylalanine CE" 6 12.000 3
atom 67 17 H "Phenylalanine HE" 1 1.008 1
atom 68 16 C "Phenylalanine CZ" 6 12.000 3
atom 69 17 H "Phenylalanine HZ" 1 1.008 1
atom 70 8 C "Tyrosine CB" 6 12.000 4
atom 71 9 H "Tyrosine HB" 1 1.008 1
atom 72 16 C "Tyrosine CG" 6 12.000 3
atom 73 16 C "Tyrosine CD" 6 12.000 3
atom 74 17 H "Tyrosine HD" 1 1.008 1
atom 75 16 C "Tyrosine CE" 6 12.000 3
atom 76 17 H "Tyrosine HE" 1 1.008 1
atom 77 16 C "Tyrosine CZ" 6 12.000 3
atom 78 18 OH "Tyrosine OH" 8 15.995 2
atom 79 19 HO "Tyrosine HH" 1 1.008 1
atom 80 8 C "Tryptophan CB" 6 12.000 4
atom 81 9 H "Tryptophan HB" 1 1.008 1
atom 82 20 C "Tryptophan CG" 6 12.000 3
atom 83 20 C "Tryptophan CD1" 6 12.000 3
atom 84 21 H "Tryptophan HD1" 1 1.008 1
atom 85 20 C "Tryptophan CD2" 6 12.000 3
atom 86 22 N "Tryptophan NE1" 7 14.003 3
atom 87 23 HN "Tryptophan HE1" 1 1.008 1
atom 88 20 C "Tryptophan CE2" 6 12.000 3
atom 89 20 C "Tryptophan CE3" 6 12.000 3
atom 90 21 H "Tryptophan HE3" 1 1.008 1
atom 91 20 C "Tryptophan CZ2" 6 12.000 3
atom 92 21 H "Tryptophan HZ2" 1 1.008 1
atom 93 20 C "Tryptophan CZ3" 6 12.000 3
atom 94 21 H "Tryptophan HZ3" 1 1.008 1
atom 95 20 C "Tryptophan CH2" 6 12.000 3
atom 96 21 H "Tryptophan HH2" 1 1.008 1
atom 97 8 C "Histidine(+) CB" 6 12.000 4
atom 98 9 H "Histidine(+) HB" 1 1.008 1
atom 99 24 C "Histidine(+) CG" 6 12.000 3
atom 100 22 N "Histidine(+) ND1" 7 14.003 3
atom 101 23 HN "Histidine(+) HD1" 1 1.008 1
atom 102 24 C "Histidine(+) CD2" 6 12.000 3
atom 103 25 H "Histidine(+) HD2" 1 1.008 1
atom 104 26 C "Histidine(+) CE1" 6 12.000 3
atom 105 25 H "Histidine(+) HE1" 1 1.008 1
atom 106 22 N "Histidine(+) NE2" 7 14.003 3
atom 107 23 HN "Histidine(+) HE2" 1 1.008 1
atom 108 8 C "Histidine/HID CB" 6 12.000 4
atom 109 9 H "Histidine/HID HB" 1 1.008 1
atom 110 24 C "Histidine/HID CG" 6 12.000 3
atom 111 22 N "Histidine/HID ND1" 7 14.003 3
atom 112 23 HN "Histidine/HID HD1" 1 1.008 1
atom 113 24 C "Histidine/HID CD2" 6 12.000 3
atom 114 25 H "Histidine/HID HD2" 1 1.008 1
atom 115 26 C "Histidine/HID CE1" 6 12.000 3
atom 116 25 H "Histidine/HID HE1" 1 1.008 1
atom 117 27 N "Histidine/HID NE2" 7 14.003 2
atom 118 8 C "Histidine/HIE CB" 6 12.000 4
atom 119 9 H "Histidine/HIE HB" 1 1.008 1
atom 120 24 C "Histidine/HIE CG" 6 12.000 3
atom 121 27 N "Histidine/HIE ND1" 7 14.003 2
atom 122 24 C "Histidine/HIE CD2" 6 12.000 3
atom 123 25 H "Histidine/HIE HD2" 1 1.008 1
atom 124 26 C "Histidine/HIE CE1" 6 12.000 3
atom 125 25 H "Histidine/HIE HE1" 1 1.008 1
atom 126 22 N "Histidine/HIE NE2" 7 14.003 3
atom 127 23 HN "Histidine/HIE HE2" 1 1.008 1
atom 128 8 C "Aspartate CB" 6 12.000 4
atom 129 9 H "Aspartate HB" 1 1.008 1
atom 130 28 C "Aspartate CG" 6 12.000 3
atom 131 29 O "Aspartate OG" 8 15.995 1
atom 132 8 C "Aspartic Acid CB" 6 12.000 4
atom 133 9 H "Aspartic Acid HB" 1 1.008 1
atom 134 28 C "Aspartic Acid CG" 6 12.000 3
atom 135 30 O "Aspartic Acid OG" 8 15.995 1
atom 136 31 OH "Aspartic Acid OH" 8 15.995 2
atom 137 32 HO "Aspartic Acid HO" 1 1.008 1
atom 138 8 C "Asparagine CB" 6 12.000 4
atom 139 9 H "Asparagine HB" 1 1.008 1
atom 140 3 C "Asparagine CG" 6 12.000 3
atom 141 5 O "Asparagine OD1" 8 15.995 1
atom 142 1 N "Asparagine ND2" 7 14.003 3
atom 143 4 HN "Asparagine HD2" 1 1.008 1
atom 144 8 C "Glutamate CB" 6 12.000 4
atom 145 9 H "Glutamate HB" 1 1.008 1
atom 146 8 C "Glutamate CG" 6 12.000 4
atom 147 9 H "Glutamate HG" 1 1.008 1
atom 148 28 C "Glutamate CD" 6 12.000 3
atom 149 29 O "Glutamate OD" 8 15.995 1
atom 150 8 C "Glutamine CB" 6 12.000 4
atom 151 9 H "Glutamine HB" 1 1.008 1
atom 152 8 C "Methionine CB" 6 12.000 4
atom 153 9 H "Methionine HB" 1 1.008 1
atom 154 8 C "Methionine CG" 6 12.000 4
atom 155 9 H "Methionine HG" 1 1.008 1
atom 156 12 S "Methionine SD" 16 31.972 2
atom 157 8 C "Methionine CE" 6 12.000 4
atom 158 9 H "Methionine HE" 1 1.008 1
atom 159 8 C "Lysine CB" 6 12.000 4
atom 160 9 H "Lysine HB" 1 1.008 1
atom 161 8 C "Lysine CG" 6 12.000 4
atom 162 9 H "Lysine HG" 1 1.008 1
atom 163 8 C "Lysine CD" 6 12.000 4
atom 164 9 H "Lysine HD" 1 1.008 1
atom 165 8 C "Lysine CE" 6 12.000 4
atom 166 9 H "Lysine HE" 1 1.008 1
atom 167 33 N "Lysine NZ" 7 14.003 4
atom 168 34 HN "Lysine HN" 1 1.008 1
atom 169 8 C "Arginine CB" 6 12.000 4
atom 170 9 H "Arginine HB" 1 1.008 1
atom 171 8 C "Arginine CG" 6 12.000 4
atom 172 9 H "Arginine HG" 1 1.008 1
atom 173 8 C "Arginine CD" 6 12.000 4
atom 174 9 H "Arginine HD" 1 1.008 1
atom 175 1 N "Arginine NE" 7 14.003 3
atom 176 4 HN "Arginine HE" 1 1.008 1
atom 177 35 C "Arginine CZ" 6 12.000 3
atom 178 1 N "Arginine NH" 7 14.003 3
atom 179 4 HN "Arginine HH" 1 1.008 1
atom 180 36 C "Acetyl CH3" 6 12.000 4
atom 181 6 H "Acetyl H3C" 1 1.008 1
atom 182 3 C "Acetyl C" 6 12.000 3
atom 183 5 O "Acetyl O" 8 15.995 1
atom 184 1 N "N-MeAmide N" 7 14.003 3
atom 185 4 HN "N-MeAmide HN" 1 1.008 1
atom 186 36 C "N-MeAmide CH3" 6 12.000 4
atom 187 6 H "N-MeAmide H3C" 1 1.008 1
atom 188 1 N "Amide NH2" 7 14.003 3
atom 189 4 HN "Amide H2N" 1 1.008 1
atom 190 37 N "N-Terminal NH3+" 7 14.003 4
atom 191 38 H "N-Terminal H3N+" 1 1.008 1
atom 192 28 C "C-Terminal COO-" 6 12.000 3
atom 193 29 O "C-Terminal COO-" 8 15.995 1
atom 194 37 N "N-Terminal PRO NH2+" 7 14.003 4
atom 195 38 HN "N-Terminal PRO H2N+" 1 1.008 1
atom 196 7 CA "N-Terminal PRO CA" 6 12.000 4
atom 197 3 C "N-Terminal PRO C" 6 12.000 3
atom 198 5 O "N-Terminal PRO O" 8 15.995 1
atom 199 6 H "N-Terminal PRO HA" 1 1.008 1
atom 200 15 C "N-Terminal PRO CD" 6 12.000 4
atom 201 201 H "N-Terminal PRO HD" 1 1.008 1
atom 202 202 Li+ "Lithium Ion Li+" 3 6.941 0
atom 203 203 Na+ "Sodium Ion Na+" 11 22.990 0
atom 204 204 K+ "Potassium Ion K+" 19 39.098 0
atom 205 205 Rb+ "Rubidium Ion Rb+" 37 85.468 0
atom 206 206 Cs+ "Cesium Ion Cs+" 55 132.905 0
atom 207 207 Mg+ "Magnesium Ion Mg+2" 12 24.305 0
atom 208 208 Ca+ "Calcium Ion Ca+2" 20 40.078 0
atom 209 209 F- "Fluoride Ion F-" 9 18.998 0
atom 210 210 Cl- "Chloride Ion Cl-" 17 35.453 0
atom 211 211 Br- "Bromide Ion Br-" 35 79.904 0
atom 212 212 I- "Iodide Ion I-" 53 126.904 0
################################
## ##
## Van der Waals Parameters ##
## ##
################################
vdw 1 3.710 0.1100
vdw 2 3.820 0.1010
vdw 3 3.820 0.1060
vdw 4 2.590 0.0220 0.90
vdw 5 3.300 0.1120
vdw 6 2.940 0.0260 0.91
vdw 7 3.650 0.1010
vdw 8 3.820 0.1010
vdw 9 2.980 0.0240 0.92
vdw 10 3.405 0.1100
vdw 11 2.655 0.0135 0.91
vdw 12 3.910 0.3850
vdw 13 3.000 0.0265 0.98
vdw 14 3.710 0.1100
vdw 15 3.820 0.1010
vdw 16 3.800 0.0890
vdw 17 2.980 0.0260 0.92
vdw 18 3.405 0.1100
vdw 19 2.655 0.0135 0.91
vdw 20 3.800 0.1010
vdw 21 2.980 0.0260 0.92
vdw 22 3.710 0.1100
vdw 23 2.590 0.0220 0.90
vdw 24 3.800 0.1010
vdw 25 2.980 0.0260 0.92
vdw 26 3.800 0.1010
vdw 27 3.710 0.1100
vdw 28 3.820 0.1060
vdw 29 3.450 0.1120
vdw 30 3.300 0.1120
vdw 31 3.405 0.1100
vdw 32 2.655 0.0150 0.91
vdw 33 3.810 0.1050
vdw 34 2.700 0.0200 0.91
vdw 35 3.650 0.1010
vdw 36 3.820 0.1010
vdw 37 3.760 0.1050
vdw 38 2.700 0.0200 0.91
vdw 202 2.380 0.0800
vdw 203 3.020 0.2600
vdw 204 3.710 0.3500
vdw 205 4.140 0.4400
vdw 206 4.370 0.5300
vdw 207 2.550 0.8500
vdw 208 3.130 1.6000
vdw 209 3.400 0.2500
vdw 210 4.130 0.3400
vdw 211 4.380 0.4300
vdw 212 4.660 0.5200
##################################
## ##
## Bond Stretching Parameters ##
## ##
##################################
bond 1 2 375.0 1.4370
bond 1 3 482.0 1.3450
bond 1 4 487.0 1.0280
bond 1 7 375.0 1.4370
bond 1 8 374.8 1.4460
bond 1 35 491.4 1.3250
bond 1 36 375.0 1.4370
bond 2 3 345.0 1.5090
bond 2 6 341.0 1.1120
bond 2 28 345.0 1.5090
bond 2 37 381.3 1.4480
bond 3 5 662.0 1.2255
bond 3 7 345.0 1.5090
bond 3 8 345.0 1.5090
bond 3 14 482.0 1.3450
bond 3 36 345.0 1.5090
bond 6 7 341.0 1.1120
bond 6 15 341.0 1.1120
bond 6 36 341.0 1.1120
bond 7 7 323.0 1.5250
bond 7 8 323.0 1.5250
bond 7 10 410.0 1.4130
bond 7 14 375.0 1.4370
bond 7 15 323.0 1.5250
bond 7 28 345.0 1.5090
bond 7 37 381.3 1.4480
bond 8 8 323.0 1.5250
bond 8 9 341.0 1.1120
bond 8 10 410.0 1.4130
bond 8 12 215.8 1.8050
bond 8 16 453.2 1.4990
bond 8 20 345.0 1.5090
bond 8 24 453.2 1.4930
bond 8 28 345.0 1.5090
bond 8 33 381.3 1.4480
bond 9 15 341.0 1.1120
bond 10 11 548.9 0.9470
bond 12 12 188.5 2.0190
bond 12 13 278.4 1.3420
bond 14 15 375.0 1.4370
bond 15 15 323.0 1.5247
bond 15 37 381.3 1.4480
bond 16 16 471.9 1.3887
bond 16 17 370.5 1.1000
bond 16 18 431.6 1.3550
bond 18 19 548.9 0.9470
bond 20 20 471.9 1.3887
bond 20 21 370.5 1.1010
bond 20 22 653.9 1.3550
bond 22 23 467.6 1.0300
bond 22 24 653.9 1.3730
bond 22 26 653.9 1.3520
bond 24 24 539.6 1.3710
bond 24 25 370.5 1.0810
bond 24 27 670.0 1.3740
bond 25 26 370.5 1.0810
bond 26 27 670.0 1.3270
bond 28 29 705.0 1.2553
bond 28 30 705.0 1.2255
bond 28 31 431.6 1.3498
bond 31 32 514.4 0.9737
bond 33 34 461.9 1.0150
bond 37 38 461.9 1.0150
################################
## ##
## Angle Bending Parameters ##
## ##
################################
angle 2 1 3 50.00 122.00
angle 2 1 4 32.00 117.00
angle 3 1 4 36.00 121.00
angle 3 1 7 50.00 122.00
angle 3 1 36 50.00 121.00
angle 4 1 4 29.50 123.00
angle 4 1 7 32.00 117.00
angle 4 1 8 13.70 122.40
angle 4 1 35 41.70 120.50
angle 4 1 36 32.00 117.00
angle 8 1 35 52.50 120.40
angle 1 2 3 55.00 109.80
angle 1 2 6 55.00 111.00
angle 1 2 28 61.00 109.60
angle 3 2 6 39.00 109.50
angle 3 2 37 75.20 110.70
angle 6 2 6 40.00 107.60
angle 6 2 28 39.00 109.50
angle 6 2 37 59.00 109.30
angle 1 3 2 70.00 113.40
angle 1 3 5 77.00 124.20
angle 1 3 7 70.00 113.40
angle 1 3 8 70.00 113.40
angle 1 3 36 41.00 113.40
angle 2 3 5 80.00 122.40
angle 2 3 14 70.00 113.40
angle 5 3 7 80.00 122.40
angle 5 3 8 80.00 122.40
angle 5 3 14 77.00 124.20
angle 5 3 36 80.00 122.40
angle 7 3 14 70.00 113.40
angle 14 3 36 41.00 113.40
angle 1 7 3 61.00 109.60
angle 1 7 6 55.00 111.00
angle 1 7 7 54.00 111.30
angle 1 7 8 54.00 111.30
angle 1 7 28 61.00 109.60
angle 3 7 6 39.00 109.50
angle 3 7 7 58.00 110.60
angle 3 7 8 58.00 110.60
angle 3 7 14 61.00 109.60
angle 3 7 15 58.00 110.60
angle 3 7 37 75.20 110.70
angle 6 7 7 42.00 110.70
angle 6 7 8 42.00 112.80
angle 6 7 10 59.00 110.00 108.90 108.70
angle 6 7 14 55.00 111.00
angle 6 7 15 42.00 112.80
angle 6 7 28 39.00 109.50
angle 6 7 37 59.00 109.30
angle 7 7 8 48.20 109.50 110.20 111.00
angle 7 7 10 59.70 107.50
angle 7 7 28 58.00 110.60
angle 7 7 37 56.10 108.50
angle 8 7 8 48.20 109.50 110.20 111.00
angle 8 7 10 59.70 107.50
angle 8 7 28 58.00 110.60
angle 8 7 37 75.20 110.70
angle 14 7 15 54.00 104.00
angle 14 7 28 61.00 109.60
angle 15 7 28 58.00 110.60
angle 15 7 37 54.00 104.00
angle 1 8 8 56.10 109.50
angle 1 8 9 54.60 111.00
angle 3 8 7 47.60 110.60
angle 3 8 8 47.60 110.60
angle 3 8 9 39.00 109.50
angle 7 8 7 48.20 109.50 110.20 111.00
angle 7 8 8 48.20 109.50 110.20 111.00
angle 7 8 9 42.00 110.70
angle 7 8 10 59.70 107.50
angle 7 8 12 53.20 108.00 109.50 110.10
angle 7 8 16 38.90 110.60
angle 7 8 20 48.20 109.50 110.20 111.00
angle 7 8 24 38.80 112.70
angle 7 8 28 47.60 110.60
angle 8 8 8 48.20 109.50 110.20 111.00
angle 8 8 9 42.00 110.70
angle 8 8 12 53.20 108.00 109.50 110.10
angle 8 8 28 47.60 110.60
angle 8 8 33 56.10 109.50
angle 9 8 9 40.00 107.80
angle 9 8 10 59.00 110.00 108.90 108.70
angle 9 8 12 53.20 110.80 110.80 108.00
angle 9 8 16 39.60 109.50 109.30 110.40
angle 9 8 20 61.20 109.80 109.30 110.70
angle 9 8 24 39.60 109.50
angle 9 8 28 39.00 109.50
angle 9 8 33 59.00 109.30
angle 7 10 11 54.00 106.80
angle 8 10 11 54.00 106.80
angle 8 12 8 60.40 95.90
angle 8 12 12 71.90 101.80
angle 8 12 13 46.80 96.00
angle 3 14 7 50.00 122.00
angle 3 14 15 50.00 122.00
angle 7 14 15 54.70 112.50
angle 6 15 6 40.00 107.80
angle 6 15 14 55.00 111.00
angle 6 15 15 42.00 110.70
angle 6 15 37 55.00 111.00
angle 7 15 9 42.00 110.70
angle 7 15 15 48.20 104.00
angle 9 15 9 40.00 107.80
angle 9 15 15 42.00 110.70
angle 14 15 15 54.00 104.00
angle 15 15 15 48.20 104.00
angle 15 15 37 54.00 104.00
angle 8 16 16 33.80 122.30
angle 16 16 16 54.70 121.70
angle 16 16 17 35.30 120.00 120.50
angle 16 16 18 43.20 120.00
angle 16 18 19 25.90 109.00
angle 8 20 20 61.90 127.00
angle 20 20 20 63.30 120.00
angle 20 20 21 35.30 128.00
angle 20 20 22 47.50 109.00
angle 21 20 22 86.30 122.50
angle 20 22 20 86.30 109.00
angle 20 22 23 35.30 125.50
angle 23 22 24 35.30 125.50
angle 23 22 26 35.30 125.50
angle 24 22 26 86.30 110.80
angle 8 24 22 36.00 122.00
angle 8 24 24 36.00 131.00
angle 8 24 27 36.00 122.00
angle 22 24 24 47.50 104.70
angle 22 24 27 28.80 111.50
angle 22 24 25 38.10 122.50
angle 24 24 25 35.30 128.00
angle 24 24 27 47.50 110.50
angle 25 24 27 38.10 122.50
angle 22 26 22 28.80 110.30
angle 22 26 25 38.10 122.50
angle 22 26 27 28.80 112.20
angle 25 26 27 38.10 122.50
angle 24 27 26 86.30 104.30
angle 2 28 29 80.00 122.40
angle 7 28 29 80.00 122.40
angle 8 28 29 80.00 122.40
angle 8 28 30 80.00 122.40
angle 8 28 31 111.50 110.30
angle 29 28 29 57.60 134.00
angle 30 28 31 122.30 121.50
angle 28 31 32 49.60 108.70
angle 8 33 34 43.20 110.90
angle 34 33 34 43.50 107.00
angle 1 35 1 28.80 120.00
angle 1 36 6 55.00 111.00
angle 3 36 6 39.00 109.50
angle 6 36 6 40.00 107.80
angle 2 37 38 43.20 108.50
angle 7 37 15 54.70 112.50
angle 7 37 38 43.20 108.50
angle 15 37 38 43.20 110.90
angle 38 37 38 43.20 105.40
###############################
## ##
## Stretch-Bend Parameters ##
## ##
###############################
strbnd 1 7.20 4.30 0.00
strbnd 2 18.70 11.50 0.00
strbnd 3 18.70 11.50 0.00
strbnd 7 18.70 11.50 0.00
strbnd 8 18.70 11.50 0.00
strbnd 10 14.40 12.95 0.00
strbnd 12 -5.75 1.45 0.00
strbnd 14 7.20 4.30 0.00
strbnd 15 18.70 11.50 0.00
strbnd 16 18.70 11.50 0.00
strbnd 18 14.40 12.95 0.00
strbnd 20 18.70 11.50 0.00
strbnd 22 14.40 4.30 0.00
strbnd 24 18.70 11.50 0.00
strbnd 26 18.70 11.50 0.00
strbnd 27 14.40 4.30 0.00
strbnd 28 18.70 11.50 0.00
strbnd 30 14.40 12.95 0.00
strbnd 33 7.20 4.30 0.00
strbnd 35 18.70 11.50 0.00
strbnd 36 18.70 11.50 0.00
strbnd 37 7.20 4.30 0.00
####################################
## ##
## Out-of-Plane Bend Parameters ##
## ##
####################################
opbend 1 2 0.58
opbend 1 3 0.98
opbend 1 4 0.18
opbend 1 7 0.58
opbend 1 8 0.01
opbend 1 36 0.58
opbend 1 35 0.05
opbend 3 1 1.50
opbend 3 2 0.69
opbend 3 5 0.75
opbend 3 7 0.69
opbend 3 8 0.29
opbend 3 14 0.69
opbend 3 36 0.69
opbend 14 3 0.20
opbend 14 7 0.20
opbend 14 15 0.20
#opbend 14 36 0.20
opbend 16 8 0.20
opbend 16 16 0.20
opbend 16 17 0.21
opbend 16 18 0.20
opbend 20 8 0.20
opbend 20 20 0.20
opbend 20 21 0.21
opbend 20 22 0.20
opbend 22 20 0.48
opbend 22 23 0.18
opbend 22 24 0.21
opbend 22 26 0.21
opbend 24 8 0.20
opbend 24 22 0.20
opbend 24 24 0.20
opbend 24 25 0.20
opbend 24 27 0.20
opbend 26 22 0.20
opbend 26 25 0.20
opbend 26 27 0.20
opbend 28 2 1.69
opbend 28 7 1.69
opbend 28 8 1.69
opbend 28 29 1.65
opbend 28 30 1.65
opbend 28 31 1.70
opbend 35 1 0.02
############################
## ##
## Torsional Parameters ##
## ##
############################
torsion 3 1 2 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 3 1 2 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 3 1 2 28 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3
torsion 4 1 2 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 2 28 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 2 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 2 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
torsion 2 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 2 1 3 36 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 4 1 3 2 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
torsion 4 1 3 5 0.000 0.0 1 1.000 180.0 2 -0.550 0.0 3
torsion 4 1 3 7 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
torsion 4 1 3 8 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
torsion 4 1 3 36 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
torsion 7 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 7 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
torsion 7 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 7 1 3 36 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 36 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 36 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
torsion 36 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 3 1 7 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 3 1 7 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 3 1 7 7 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 3 1 7 8 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 3 1 7 28 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3
torsion 4 1 7 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 7 28 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 4 1 8 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 8 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 35 1 8 8 0.982 0.0 1 0.894 180.0 2 0.170 0.0 3
torsion 35 1 8 9 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 3 1 36 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 4 1 36 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 4 1 35 1 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3
torsion 8 1 35 1 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3
torsion 1 2 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 1 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 1 2 3 14 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 6 2 3 1 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 6 2 3 5 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
torsion 6 2 3 14 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 37 2 3 1 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
torsion 37 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 1 2 28 29 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3
torsion 6 2 28 29 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
torsion 3 2 37 38 1.239 0.0 1 -0.405 180.0 2 0.035 0.0 3
torsion 6 2 37 38 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3
torsion 1 3 7 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 1 3 7 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 1 3 7 7 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
torsion 1 3 7 8 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
torsion 1 3 7 14 -2.118 0.0 1 1.173 180.0 2 0.000 0.0 3
torsion 1 3 7 15 2.225 0.0 1 -1.252 180.0 2 -1.067 0.0 3
torsion 1 3 7 37 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
torsion 5 3 7 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 5 3 7 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
torsion 5 3 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 5 3 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 5 3 7 14 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 5 3 7 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 5 3 7 37 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 14 3 7 1 -1.804 0.0 1 3.612 180.0 2 -0.196 0.0 3
torsion 14 3 7 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 14 3 7 7 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
torsion 14 3 7 8 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
torsion 14 3 7 14 -2.118 0.0 1 1.173 180.0 2 0.000 0.0 3
torsion 14 3 7 15 2.225 0.0 1 -1.252 180.0 2 -1.067 0.0 3
torsion 14 3 7 37 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
torsion 1 3 8 7 -1.081 0.0 1 0.664 180.0 2 -0.747 0.0 3
torsion 1 3 8 8 -0.475 0.0 1 0.775 180.0 2 0.042 0.0 3
torsion 1 3 8 9 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3
torsion 5 3 8 7 1.091 0.0 1 0.448 180.0 2 0.596 0.0 3
torsion 5 3 8 8 0.454 0.0 1 0.080 180.0 2 -0.310 0.0 3
torsion 5 3 8 9 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
torsion 2 3 14 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 2 3 14 15 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 5 3 14 7 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
torsion 5 3 14 15 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
torsion 7 3 14 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 7 3 14 15 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 36 3 14 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 36 3 14 15 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
torsion 1 3 36 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 5 3 36 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
torsion 14 3 36 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
torsion 1 7 7 6 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 1 7 7 8 -0.282 0.0 1 -0.258 180.0 2 0.000 0.0 3
torsion 1 7 7 10 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
torsion 3 7 7 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 3 7 7 8 1.343 0.0 1 0.135 180.0 2 0.000 0.0 3
torsion 3 7 7 10 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
torsion 6 7 7 6 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 6 7 7 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 7 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 7 28 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 6 7 7 37 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 8 7 7 28 1.343 0.0 1 0.135 180.0 2 0.000 0.0 3
torsion 8 7 7 37 -0.282 0.0 1 -0.258 180.0 2 0.000 0.0 3
torsion 10 7 7 16 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
torsion 10 7 7 28 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
torsion 10 7 7 37 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
torsion 1 7 8 3 -0.536 0.0 1 0.869 180.0 2 -0.995 0.0 3
torsion 1 7 8 7 -1.602 0.0 1 1.213 180.0 2 -0.466 0.0 3
torsion 1 7 8 8 0.122 0.0 1 0.091 180.0 2 0.024 0.0 3
torsion 1 7 8 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 1 7 8 10 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
torsion 1 7 8 12 -1.070 0.0 1 1.510 180.0 2 -0.718 0.0 3
torsion 1 7 8 16 -2.284 0.0 1 1.340 180.0 2 0.000 0.0 3
torsion 1 7 8 20 -3.042 0.0 1 1.086 180.0 2 0.000 0.0 3
torsion 1 7 8 24 -1.642 0.0 1 -1.232 180.0 2 0.000 0.0 3
torsion 1 7 8 28 0.165 0.0 1 1.400 180.0 2 0.000 0.0 3
torsion 3 7 8 3 -2.457 0.0 1 0.853 180.0 2 -0.025 0.0 3
torsion 3 7 8 7 -1.349 0.0 1 0.221 180.0 2 -0.157 0.0 3
torsion 3 7 8 8 0.267 0.0 1 -0.324 180.0 2 -0.321 0.0 3
torsion 3 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 3 7 8 10 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
torsion 3 7 8 12 -2.400 0.0 1 0.550 180.0 2 0.000 0.0 3
torsion 3 7 8 16 -3.229 0.0 1 0.588 180.0 2 0.000 0.0 3
torsion 3 7 8 20 -1.155 0.0 1 1.249 180.0 2 0.000 0.0 3
torsion 3 7 8 24 0.139 0.0 1 -0.814 180.0 2 0.000 0.0 3
torsion 3 7 8 28 -1.178 0.0 1 1.055 180.0 2 0.000 0.0 3
torsion 6 7 8 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 6 7 8 7 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 8 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 8 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 6 7 8 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 8 12 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3
torsion 6 7 8 16 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 6 7 8 20 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 6 7 8 24 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 6 7 8 28 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 7 7 8 8 0.856 0.0 1 0.841 180.0 2 -0.374 0.0 3
torsion 7 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 8 7 8 7 0.856 0.0 1 0.841 180.0 2 -0.374 0.0 3
torsion 8 7 8 8 0.856 0.0 1 0.841 180.0 2 -0.374 0.0 3
torsion 8 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 10 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 28 7 8 3 -2.457 0.0 1 0.853 180.0 2 -0.025 0.0 3
torsion 28 7 8 7 -1.349 0.0 1 0.221 180.0 2 -0.157 0.0 3
torsion 28 7 8 8 0.267 0.0 1 -0.324 180.0 2 -0.321 0.0 3
torsion 28 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 28 7 8 10 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
torsion 28 7 8 12 -2.400 0.0 1 0.550 180.0 2 0.000 0.0 3
torsion 28 7 8 16 -3.229 0.0 1 0.588 180.0 2 0.000 0.0 3
torsion 28 7 8 20 -1.155 0.0 1 1.249 180.0 2 0.000 0.0 3
torsion 28 7 8 24 0.139 0.0 1 -0.814 180.0 2 0.000 0.0 3
torsion 28 7 8 28 -1.178 0.0 1 1.055 180.0 2 0.000 0.0 3
torsion 37 7 8 3 -0.536 0.0 1 0.869 180.0 2 -0.995 0.0 3
torsion 37 7 8 7 -1.602 0.0 1 1.213 180.0 2 -0.466 0.0 3
torsion 37 7 8 8 0.122 0.0 1 0.091 180.0 2 0.024 0.0 3
torsion 37 7 8 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 37 7 8 10 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
torsion 37 7 8 12 -1.070 0.0 1 1.510 180.0 2 -0.718 0.0 3
torsion 37 7 8 16 -2.284 0.0 1 1.340 180.0 2 0.000 0.0 3
torsion 37 7 8 20 -3.042 0.0 1 1.086 180.0 2 0.000 0.0 3
torsion 37 7 8 24 -1.642 0.0 1 -1.232 180.0 2 0.000 0.0 3
torsion 37 7 8 28 0.165 0.0 1 1.400 180.0 2 0.000 0.0 3
torsion 3 7 14 3 -0.240 0.0 1 -3.086 180.0 2 -1.829 0.0 3
torsion 3 7 14 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 6 7 14 3 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 6 7 14 15 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 15 7 14 3 3.089 0.0 1 5.376 180.0 2 -1.829 0.0 3
torsion 15 7 14 15 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 28 7 14 3 -0.240 0.0 1 -3.086 180.0 2 -1.829 0.0 3
torsion 28 7 14 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 3 7 15 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 3 7 15 15 -0.928 0.0 1 1.027 180.0 2 0.000 0.0 3
torsion 6 7 15 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 6 7 15 15 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 14 7 15 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 14 7 15 15 -0.201 0.0 1 0.687 180.0 2 0.000 0.0 3
torsion 28 7 15 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 28 7 15 15 -0.928 0.0 1 1.027 180.0 2 0.000 0.0 3
torsion 37 7 15 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 37 7 15 15 -0.201 0.0 1 0.687 180.0 2 0.000 0.0 3
torsion 6 7 10 11 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3
torsion 7 7 10 11 -0.266 0.0 1 -0.910 180.0 2 0.322 0.0 3
torsion 8 7 10 11 -0.266 0.0 1 -0.910 180.0 2 0.322 0.0 3
torsion 1 7 28 29 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3
torsion 6 7 28 29 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
torsion 7 7 28 29 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3
torsion 8 7 28 29 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3
torsion 14 7 28 29 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3
torsion 15 7 28 29 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3
torsion 3 7 37 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 3 7 37 38 1.239 0.0 1 -0.405 180.0 2 0.035 0.0 3
torsion 6 7 37 15 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 6 7 37 38 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3
torsion 7 7 37 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 8 7 37 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 15 7 37 15 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 15 7 37 38 -0.939 0.0 1 -0.159 180.0 2 0.246 0.0 3
torsion 1 8 8 8 -0.669 0.0 1 0.171 180.0 2 0.510 0.0 3
torsion 1 8 8 9 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3
torsion 3 8 8 7 -0.257 0.0 1 -0.220 180.0 2 0.000 0.0 3
torsion 3 8 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 7 8 8 8 0.152 0.0 1 -0.231 180.0 2 0.378 0.0 3
torsion 7 8 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 7 8 8 12 -0.163 0.0 1 0.260 180.0 2 -1.105 0.0 3
torsion 7 8 8 28 -2.257 0.0 1 -0.220 180.0 2 0.000 0.0 3
torsion 8 8 8 8 0.152 0.0 1 -0.231 180.0 2 0.378 0.0 3
torsion 8 8 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 8 8 8 33 0.000 0.0 1 0.064 180.0 2 0.605 0.0 3
torsion 9 8 8 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 9 8 8 12 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3
torsion 9 8 8 28 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
torsion 9 8 8 33 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3
torsion 7 8 10 11 -0.664 0.0 1 -0.857 180.0 2 0.528 0.0 3
torsion 9 8 10 11 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3
torsion 7 8 12 12 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
torsion 7 8 12 13 -1.242 0.0 1 0.691 180.0 2 0.568 0.0 3
torsion 8 8 12 8 -1.335 0.0 1 0.155 180.0 2 1.270 0.0 3
torsion 9 8 12 8 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3
torsion 9 8 12 12 0.300 0.0 1 0.000 180.0 2 0.600 0.0 3
torsion 9 8 12 13 0.000 0.0 1 0.000 180.0 2 0.343 0.0 3
torsion 7 8 16 16 -0.495 0.0 1 0.720 180.0 2 -0.484 0.0 3
torsion 9 8 16 16 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3
torsion 7 8 20 20 -0.244 0.0 1 0.328 180.0 2 -0.211 0.0 3
torsion 9 8 20 20 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 7 8 24 22 -0.224 0.0 1 -0.084 180.0 2 0.518 0.0 3
torsion 7 8 24 24 1.094 0.0 1 -0.160 180.0 2 0.503 0.0 3
torsion 7 8 24 27 -0.224 0.0 1 -0.084 180.0 2 0.518 0.0 3
torsion 9 8 24 22 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 9 8 24 24 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 9 8 24 27 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 7 8 28 29 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3
torsion 7 8 28 30 -0.092 0.0 1 1.124 180.0 2 0.435 0.0 3
torsion 7 8 28 31 0.677 0.0 1 1.020 180.0 2 0.163 0.0 3
torsion 8 8 28 29 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3
torsion 9 8 28 29 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
torsion 9 8 28 30 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
torsion 9 8 28 31 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3
torsion 8 8 33 34 0.000 0.0 1 0.000 180.0 2 -0.110 0.0 3
torsion 9 8 33 34 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3
torsion 8 12 12 8 -0.940 0.0 1 -6.900 180.0 2 0.300 0.0 3
torsion 3 14 15 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 3 14 15 15 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 7 14 15 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 7 14 15 15 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 6 15 15 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 6 15 15 15 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 7 15 15 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 7 15 15 15 0.152 0.0 1 -0.231 180.0 2 0.378 0.0 3
torsion 9 15 15 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
torsion 9 15 15 14 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 9 15 15 15 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
torsion 9 15 15 37 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
torsion 14 15 15 15 -0.201 0.0 1 0.687 180.0 2 0.000 0.0 3
torsion 15 15 15 37 -0.201 0.0 1 0.687 180.0 2 0.000 0.0 3
torsion 6 15 37 7 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
torsion 6 15 37 38 0.000 0.0 1 -0.014 180.0 2 0.295 0.0 3
torsion 15 15 37 7 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3
torsion 15 15 37 38 -0.939 0.0 1 -0.159 180.0 2 0.246 0.0 3
torsion 8 16 16 16 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 8 16 16 17 0.000 0.0 1 4.104 180.0 2 0.000 0.0 3
torsion 16 16 16 16 -0.670 0.0 1 4.004 180.0 2 0.000 0.0 3
torsion 16 16 16 17 0.550 0.0 1 4.534 180.0 2 -0.550 0.0 3
torsion 16 16 16 18 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3
torsion 17 16 16 17 0.000 0.0 1 4.072 180.0 2 0.000 0.0 3
torsion 17 16 16 18 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3
torsion 16 16 18 19 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3
torsion 8 20 20 20 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 8 20 20 21 0.000 0.0 1 3.104 180.0 2 0.000 0.0 3
torsion 8 20 20 22 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3
torsion 20 20 20 20 -0.670 0.0 1 4.304 180.0 2 0.000 0.0 3
torsion 20 20 20 21 0.250 0.0 1 4.534 180.0 2 -0.550 0.0 3
torsion 20 20 20 22 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3
torsion 21 20 20 21 0.000 0.0 1 3.072 180.0 2 0.000 0.0 3
torsion 21 20 20 22 -3.150 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 20 20 22 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3
torsion 20 20 22 23 -3.150 0.0 1 5.000 180.0 2 0.000 0.0 3
torsion 21 20 22 20 -6.650 0.0 1 10.000 180.0 2 0.000 0.0 3
torsion 21 20 22 23 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 23 22 24 8 0.000 0.0 1 4.104 180.0 2 0.000 0.0 3
torsion 23 22 24 24 -3.150 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 23 22 24 25 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 26 22 24 8 0.000 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 26 22 24 24 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3
torsion 26 22 24 25 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 23 22 26 22 -2.744 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 23 22 26 25 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 23 22 26 27 -2.744 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 24 22 26 22 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 24 22 26 25 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 24 22 26 27 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 8 24 24 22 0.000 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 8 24 24 25 0.000 0.0 1 4.102 180.0 2 0.000 0.0 3
torsion 8 24 24 27 0.000 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 22 24 24 22 0.900 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 22 24 24 25 0.755 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 22 24 24 27 0.900 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 25 24 24 27 0.755 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 8 24 27 26 0.000 0.0 1 4.212 180.0 2 0.000 0.0 3
torsion 24 24 27 26 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3
torsion 25 24 27 26 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 22 26 27 24 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
torsion 25 26 27 24 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3
torsion 8 28 31 32 0.000 0.0 1 5.390 180.0 2 1.230 0.0 3
torsion 30 28 31 32 -1.200 0.0 1 5.390 180.0 2 0.400 0.0 3
#############################
## ##
## Pi-Torsion Parameters ##
## ##
#############################
pitors 1 3 6.85
pitors 3 14 6.85
pitors 16 16 6.85
pitors 20 20 6.85
pitors 20 22 6.85
pitors 22 24 6.85
pitors 22 26 6.85
pitors 24 24 6.85
##################################
## ##
## Torsion-Torsion Parameters ##
## ##
##################################
tortors 3 1 2 3 1 25 25
-180.000 -180.000 0.00000 0.00001 -0.000000000000000 -0.001261993300000
-165.000 -180.000 -0.15918 -0.01669 -0.017939466000000 -0.001062684800000
-150.000 -180.000 -0.46924 -0.02709 -0.029304587000000 -0.000348184730000
-135.000 -180.000 -0.94887 -0.03288 -0.028719605000000 0.000299395850000
-120.000 -180.000 -1.41919 -0.03136 -0.022815609000000 0.000448397030000
-105.000 -180.000 -1.89608 -0.03110 -0.017424554000000 0.000166026390000
-90.000 -180.000 -2.35024 -0.03044 -0.017343394000000 -0.000018059742000
-75.000 -180.000 -2.81648 -0.03122 -0.017218685000000 -0.000052613765000
-60.000 -180.000 -3.17758 -0.01015 -0.016106311000000 0.000475931580000
-45.000 -180.000 -2.91092 0.05292 -0.004604944200000 0.000671635660000
-30.000 -180.000 -1.84916 0.06416 0.006046886500000 0.001268165200000
-15.000 -180.000 -0.61868 0.14890 0.024006078000000 -0.000022091939000
0.000 -180.000 1.44957 -0.00000 0.000000000000000 -0.002389174700000
15.000 -180.000 -0.61868 -0.14889 -0.024006207000000 -0.000023666168000
30.000 -180.000 -1.84916 -0.06417 -0.006050434100000 0.001273752600000
45.000 -180.000 -2.91092 -0.05287 0.004604944200000 0.000650886070000
60.000 -180.000 -3.17758 0.00998 0.016106311000000 0.000554052070000
75.000 -180.000 -2.81793 0.03154 0.018225453000000 -0.000142992710000
90.000 -180.000 -2.34954 0.02946 0.015730340000000 -0.000057275304000
105.000 -180.000 -1.91578 0.03104 0.017943736000000 0.000315750650000
120.000 -180.000 -1.41919 0.03244 0.023726402000000 0.000393485070000
135.000 -180.000 -0.94887 0.03260 0.028719605000000 0.000265482890000
150.000 -180.000 -0.46924 0.02717 0.029308007000000 -0.000339095670000
165.000 -180.000 -0.15918 0.01667 0.017939466000000 -0.001065128100000
180.000 -180.000 0.00000 0.00001 -0.000000000000000 -0.001261993300000
-180.000 -165.000 -0.03043 -0.01798 -0.004376729400000 -0.001071525300000
-165.000 -165.000 -0.40282 -0.02915 -0.014320528000000 -0.000393186110000
-150.000 -165.000 -0.84288 -0.02791 -0.015820625000000 0.000355490530000
-135.000 -165.000 -1.22723 -0.02410 -0.005037960100000 0.000827737540000
-120.000 -165.000 -1.58634 -0.02438 0.004403180500000 0.000378320460000
-105.000 -165.000 -1.98317 -0.02956 0.006623672300000 -0.000008692893400
-90.000 -165.000 -2.46682 -0.03346 0.004763353800000 -0.000271514230000
-75.000 -165.000 -2.96238 -0.03245 0.000437966490000 -0.000142391360000
-60.000 -165.000 -3.27921 0.00078 0.004603114200000 0.000809031740000
-45.000 -165.000 -2.85897 0.05000 0.013141537000000 -0.000553021520000
-30.000 -165.000 -1.66034 0.12300 0.022050694000000 0.004892570400000
-15.000 -165.000 0.28654 0.08711 0.089982040000000 -0.003649159500000
0.000 -165.000 0.47583 -0.04421 -0.046786141000000 -0.004063299500000
15.000 -165.000 -0.59328 -0.08625 0.010042387000000 0.003914427100000
30.000 -165.000 -1.85441 -0.07685 0.007425190900000 -0.000752142440000
45.000 -165.000 -2.72832 -0.03336 0.020851759000000 0.001256017100000
60.000 -165.000 -2.82977 0.01520 0.030065872000000 0.000256210280000
75.000 -165.000 -2.43750 0.03072 0.032859624000000 0.000120714840000
90.000 -165.000 -1.97978 0.03192 0.035197399000000 0.000287235730000
105.000 -165.000 -1.47132 0.03482 0.040212063000000 0.000200830110000
120.000 -165.000 -0.94989 0.03478 0.040186700000000 -0.000092695988000
135.000 -165.000 -0.44166 0.03200 0.037197619000000 -0.000432935070000
150.000 -165.000 -0.04055 0.01910 0.027426110000000 -0.000727681660000
165.000 -165.000 0.10146 0.00023 0.014777609000000 -0.001140340200000
180.000 -165.000 -0.03043 -0.01798 -0.004376729400000 -0.001071525300000
-180.000 -150.000 -0.05487 -0.02907 0.006532917800000 -0.000267198730000
-165.000 -150.000 -0.49639 -0.02752 0.007779577200000 0.000470196210000
-150.000 -150.000 -0.83418 -0.01672 0.019599088000000 0.000999647960000
-135.000 -150.000 -1.02443 -0.01120 0.033759446000000 0.000727185610000
-120.000 -150.000 -1.24614 -0.02088 0.039812887000000 0.000134369280000
-105.000 -150.000 -1.65671 -0.03172 0.038803864000000 -0.000255778990000
-90.000 -150.000 -2.17397 -0.03779 0.033543979000000 -0.000365034790000
-75.000 -150.000 -2.73078 -0.03195 0.032606819000000 0.000476509180000
-60.000 -150.000 -2.95919 0.00854 0.041371854000000 0.000024573015000
-45.000 -150.000 -2.36553 0.07085 0.061116796000000 0.005127194200000
-30.000 -150.000 -0.65594 0.16871 0.144394340000000 0.000071146723000
-15.000 -150.000 1.60921 0.04927 0.061643763000000 -0.005306387700000
0.000 -150.000 0.68197 -0.09821 0.033624562000000 -0.000999550870000
15.000 -150.000 -0.47503 -0.07328 0.012566660000000 -0.000510829560000
30.000 -150.000 -1.60792 -0.06666 0.024597670000000 0.001237490800000
45.000 -150.000 -2.28172 -0.02143 0.037828020000000 0.000613138580000
60.000 -150.000 -2.27657 0.01866 0.043832202000000 0.000156861220000
75.000 -150.000 -1.84368 0.03440 0.045186051000000 0.000231022670000
90.000 -150.000 -1.32072 0.03493 0.049244065000000 0.000001420738000
105.000 -150.000 -0.79693 0.03525 0.044978010000000 -0.000278313870000
120.000 -150.000 -0.27502 0.03322 0.044360800000000 0.000135181670000
135.000 -150.000 0.15792 0.02282 0.043847919000000 -0.000488430980000
150.000 -150.000 0.37394 0.00527 0.029623553000000 -0.001128907000000
165.000 -150.000 0.30007 -0.01549 0.014800098000000 -0.000805505350000
180.000 -150.000 -0.05487 -0.02907 0.006532917800000 -0.000267198730000
-180.000 -135.000 0.22137 -0.02620 0.028605058000000 0.000496725110000
-165.000 -135.000 -0.11507 -0.01664 0.040752219000000 0.001015161600000
-150.000 -135.000 -0.25069 -0.00167 0.055862273000000 0.000894071420000
-135.000 -135.000 -0.25120 -0.00392 0.065206178000000 0.000299344500000
-120.000 -135.000 -0.45372 -0.02325 0.062869273000000 -0.000690049260000
-105.000 -135.000 -0.91494 -0.03582 0.051806871000000 -0.000219008840000
-90.000 -135.000 -1.48283 -0.03929 0.057858729000000 0.000563975840000
-75.000 -135.000 -1.97985 -0.01998 0.065640756000000 0.000729882600000
-60.000 -135.000 -1.99291 0.01721 0.087169471000000 0.002378642000000
-45.000 -135.000 -0.87317 0.17246 0.139551280000000 0.004537653700000
-30.000 -135.000 2.15102 0.12171 0.162643960000000 -0.005434358600000
-15.000 -135.000 2.08125 -0.06843 0.022384907000000 -0.006233493500000
0.000 -135.000 1.01469 -0.07526 0.020059892000000 0.001851518600000
15.000 -135.000 -0.13409 -0.07361 0.031528974000000 0.000656232400000
30.000 -135.000 -1.08446 -0.05013 0.048174128000000 0.001146398800000
45.000 -135.000 -1.57764 -0.01458 0.057972159000000 0.000046809255000
60.000 -135.000 -1.54005 0.01733 0.052549320000000 -0.000458597320000
75.000 -135.000 -1.11846 0.03711 0.050204171000000 0.000233982440000
90.000 -135.000 -0.54882 0.03247 0.054018341000000 -0.000183528300000
105.000 -135.000 -0.14353 0.02799 0.045433897000000 -0.000453924090000
120.000 -135.000 0.35059 0.03546 0.042466102000000 -0.000311223150000
135.000 -135.000 0.78961 0.01679 0.033664705000000 -0.000655021690000
150.000 -135.000 0.82176 -0.00838 0.026541677000000 -0.000253575200000
165.000 -135.000 0.59900 -0.02137 0.025530001000000 0.000042381614000
180.000 -135.000 0.22137 -0.02620 0.028605058000000 0.000496725110000
-180.000 -120.000 0.76282 -0.01633 0.042584849000000 0.000828536360000
-165.000 -120.000 0.65049 0.00030 0.058587547000000 0.001032843600000
-150.000 -120.000 0.73226 0.00901 0.070239821000000 0.000571083500000
-135.000 -120.000 0.80302 -0.00584 0.070905843000000 -0.000853518410000
-120.000 -120.000 0.46767 -0.03857 0.051472020000000 -0.000910570100000
-105.000 -120.000 -0.17578 -0.03566 0.050154652000000 0.000345560700000
-90.000 -120.000 -0.55868 -0.02408 0.058079103000000 0.000849743950000
-75.000 -120.000 -0.87022 -0.00690 0.076942155000000 0.001612964100000
-60.000 -120.000 -0.44624 0.07419 0.112540260000000 0.003590632000000
-45.000 -120.000 1.42775 0.16976 0.139334090000000 -0.003497104500000
-30.000 -120.000 3.49117 0.03428 0.034451818000000 -0.005219903200000
-15.000 -120.000 2.47433 -0.09754 0.021840609000000 0.000878020530000
0.000 -120.000 1.40660 -0.06103 0.031061868000000 0.001029831100000
15.000 -120.000 0.51132 -0.05095 0.058587444000000 0.002352022000000
30.000 -120.000 -0.07964 -0.03243 0.088361819000000 0.001022071000000
45.000 -120.000 -0.49787 -0.02117 0.087053342000000 -0.000747126420000
60.000 -120.000 -0.64487 0.00405 0.072310516000000 -0.001243825800000
75.000 -120.000 -0.35755 0.03301 0.051223263000000 -0.001443586000000
90.000 -120.000 0.18803 0.03048 0.036432570000000 -0.000157419520000
105.000 -120.000 0.54550 0.02569 0.041772402000000 0.000183091740000
120.000 -120.000 0.97289 0.02373 0.035356792000000 -0.000790103060000
135.000 -120.000 1.16949 0.00420 0.023807261000000 -0.000615707770000
150.000 -120.000 1.15910 -0.00329 0.021241741000000 0.000429923800000
165.000 -120.000 1.05012 -0.01491 0.033089899000000 0.000752540370000
180.000 -120.000 0.76282 -0.01633 0.042584849000000 0.000828536360000
-180.000 -105.000 1.42827 -0.00382 0.042435547000000 0.000666009440000
-165.000 -105.000 1.50406 0.01301 0.048723594000000 0.000782810670000
-150.000 -105.000 1.72284 0.01069 0.057884443000000 -0.000707472800000
-135.000 -105.000 1.64917 -0.02674 0.031244450000000 -0.001448748200000
-120.000 -105.000 1.03764 -0.04077 0.029514647000000 0.000828506350000
-105.000 -105.000 0.56475 -0.02706 0.043512519000000 0.000588336630000
-90.000 -105.000 0.20084 -0.01835 0.046558858000000 0.000226989280000
-75.000 -105.000 0.20821 0.02913 0.064202623000000 0.002641726900000
-60.000 -105.000 1.22814 0.10727 0.106879470000000 0.001270226100000
-45.000 -105.000 2.98189 0.09652 0.074124350000000 -0.005738285900000
-30.000 -105.000 3.57647 -0.02368 -0.015361235000000 -0.002765224200000
-15.000 -105.000 2.65211 -0.06774 0.004424656600000 0.002859243800000
0.000 -105.000 1.95317 -0.03001 0.043388634000000 0.003078222600000
15.000 -105.000 1.65224 -0.01219 0.091387250000000 0.002220384600000
30.000 -105.000 1.43567 -0.02474 0.102404600000000 -0.000156568390000
45.000 -105.000 0.92486 -0.03433 0.094314471000000 -0.001008666800000
60.000 -105.000 0.55065 -0.01494 0.076348614000000 -0.001019961100000
75.000 -105.000 0.46027 0.00119 0.060648775000000 -0.001644628200000
90.000 -105.000 0.60470 0.02100 0.030955378000000 -0.001480173500000
105.000 -105.000 1.02077 0.02689 0.020336495000000 -0.000497133760000
120.000 -105.000 1.33189 0.01686 0.012366729000000 -0.000249021210000
135.000 -105.000 1.51499 0.00451 0.016182253000000 0.000662370080000
150.000 -105.000 1.50886 0.00049 0.025911361000000 0.000308467390000
165.000 -105.000 1.53133 -0.00320 0.028576401000000 0.000582590050000
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15.000 105.000 0.32238 0.07818 -0.002425824100000 0.002188369800000
30.000 105.000 1.59977 0.06841 0.010023245000000 -0.001971425500000
45.000 105.000 1.96406 -0.02348 -0.053934842000000 -0.004604471400000
60.000 105.000 1.27150 -0.04015 -0.092446467000000 -0.000104631170000
75.000 105.000 0.95790 -0.01714 -0.067776109000000 0.002254742700000
90.000 105.000 0.56747 -0.03211 -0.041383892000000 0.001298175400000
105.000 105.000 0.10246 -0.02553 -0.027733765000000 0.000561024580000
120.000 105.000 -0.08986 0.00275 -0.024782577000000 -0.000222010730000
135.000 105.000 0.08824 0.01167 -0.034723205000000 -0.001070869800000
150.000 105.000 0.13820 -0.00382 -0.050600479000000 -0.000658090350000
165.000 105.000 0.03295 -0.00746 -0.049084445000000 0.000830983300000
180.000 105.000 0.03400 0.01283 -0.031837141000000 0.001086824800000
-180.000 120.000 -0.52251 0.02166 -0.037368412000000 0.000686466180000
-165.000 120.000 -0.20994 0.01755 -0.029721161000000 0.001335377200000
-150.000 120.000 -0.05512 0.00162 -0.007136448900000 0.000018417705000
-135.000 120.000 -0.13466 -0.00897 -0.029285011000000 -0.001321818000000
-120.000 120.000 -0.26595 -0.00789 -0.034024997000000 -0.000108855160000
-105.000 120.000 -0.36822 -0.00618 -0.040388812000000 -0.000463521500000
-90.000 120.000 -0.49395 -0.01299 -0.044406407000000 -0.000113340930000
-75.000 120.000 -0.76340 -0.02090 -0.048123510000000 -0.000630054510000
-60.000 120.000 -1.07554 -0.01973 -0.062280223000000 -0.000941204210000
-45.000 120.000 -1.33794 -0.01510 -0.073160269000000 -0.000612480480000
-30.000 120.000 -1.51123 -0.00700 -0.076824660000000 0.000482238870000
-15.000 120.000 -1.45599 0.01949 -0.057139131000000 0.001887752600000
0.000 120.000 -0.92213 0.04685 -0.034166259000000 0.000498430650000
15.000 120.000 0.09268 0.10285 -0.030304976000000 0.001485355700000
30.000 120.000 1.44313 0.01480 -0.025850968000000 -0.004776795200000
45.000 120.000 0.51402 -0.07778 -0.133669410000000 -0.003051061500000
60.000 120.000 -0.07381 -0.00708 -0.090162197000000 0.004118795300000
75.000 120.000 0.00506 0.00430 -0.062515928000000 0.000806576520000
90.000 120.000 -0.12455 -0.02025 -0.050594038000000 0.000568530360000
105.000 120.000 -0.49202 -0.02270 -0.047858946000000 -0.000149301590000
120.000 120.000 -0.72205 -0.00843 -0.056825743000000 -0.001217665100000
135.000 120.000 -0.79880 -0.00492 -0.077363942000000 -0.000881037300000
150.000 120.000 -0.87041 -0.00155 -0.076609907000000 0.000784981520000
165.000 120.000 -0.79265 0.01237 -0.058098434000000 0.001594212800000
180.000 120.000 -0.52251 0.02166 -0.037368412000000 0.000686466180000
-180.000 135.000 -1.02882 0.03511 -0.031253211000000 0.000622262540000
-165.000 135.000 -0.65177 0.01543 -0.030486698000000 -0.000604148790000
-150.000 135.000 -0.56074 -0.00323 -0.042840595000000 -0.000523144170000
-135.000 135.000 -0.71202 -0.01458 -0.045499596000000 -0.000305854180000
-120.000 135.000 -0.94104 -0.01452 -0.054185105000000 -0.000522341100000
-105.000 135.000 -1.12185 -0.00930 -0.057489463000000 -0.000002754841500
-90.000 135.000 -1.26606 -0.01330 -0.056209233000000 0.000128534920000
-75.000 135.000 -1.54884 -0.02291 -0.053995064000000 0.000187495000000
-60.000 135.000 -1.92530 -0.02690 -0.052339785000000 -0.000104625320000
-45.000 135.000 -2.30228 -0.02017 -0.055192004000000 -0.000008381659800
-30.000 135.000 -2.44135 0.00437 -0.048226885000000 0.000960732010000
-15.000 135.000 -2.13523 0.03609 -0.034642775000000 0.000275299480000
0.000 135.000 -1.44080 0.05137 -0.031468895000000 0.001289668100000
15.000 135.000 -0.46571 0.09233 -0.033972270000000 -0.005299870800000
30.000 135.000 0.38111 -0.05632 -0.150351370000000 -0.003866680400000
45.000 135.000 -1.55691 -0.08530 -0.115581520000000 0.004444742400000
60.000 135.000 -1.35419 0.05045 -0.072042746000000 0.001749436000000
75.000 135.000 -0.90758 0.01338 -0.055256179000000 0.000622581610000
90.000 135.000 -0.90152 -0.01344 -0.050037956000000 0.000161195590000
105.000 135.000 -1.25345 -0.02880 -0.052012451000000 -0.000618618300000
120.000 135.000 -1.68612 -0.02827 -0.067166449000000 -0.001112421000000
135.000 135.000 -2.02075 -0.01157 -0.077619025000000 -0.000053012611000
150.000 135.000 -1.98551 0.01468 -0.067701892000000 0.001217382800000
165.000 135.000 -1.60806 0.03539 -0.046723818000000 0.001362522700000
180.000 135.000 -1.02882 0.03511 -0.031253211000000 0.000622262540000
-180.000 150.000 -1.40265 0.03517 -0.013646743000000 -0.000472362090000
-165.000 150.000 -1.08685 0.00764 -0.023714048000000 -0.000900642870000
-150.000 150.000 -1.14225 -0.01366 -0.038927170000000 -0.000981151830000
-135.000 150.000 -1.44392 -0.02443 -0.050568604000000 -0.000545661100000
-120.000 150.000 -1.79431 -0.01904 -0.054906582000000 -0.000032086256000
-105.000 150.000 -1.98737 -0.00810 -0.053483335000000 0.000091059961000
-90.000 150.000 -2.09728 -0.00916 -0.051422661000000 0.000364630670000
-75.000 150.000 -2.30285 -0.01835 -0.043786234000000 0.000389837670000
-60.000 150.000 -2.64023 -0.02602 -0.041298637000000 0.000100823460000
-45.000 150.000 -2.99514 -0.01602 -0.037511715000000 0.000461772160000
-30.000 150.000 -2.99946 0.01827 -0.027913801000000 0.000729054980000
-15.000 150.000 -2.55243 0.03148 -0.023577770000000 -0.000591203110000
0.000 150.000 -1.90769 0.07416 -0.037070161000000 -0.000195514600000
15.000 150.000 -1.00235 -0.01809 -0.052811943000000 -0.004473573100000
30.000 150.000 -2.31986 -0.08424 -0.125341540000000 0.000435531320000
45.000 150.000 -2.68419 0.01868 -0.043646509000000 0.004564534700000
60.000 150.000 -2.14117 0.04524 -0.035138818000000 -0.000653125980000
75.000 150.000 -1.57168 0.02286 -0.031807355000000 0.000415799990000
90.000 150.000 -1.53158 -0.01476 -0.030660139000000 -0.000114338040000
105.000 150.000 -1.94553 -0.03860 -0.034793250000000 -0.000555626820000
120.000 150.000 -2.56850 -0.03822 -0.043798461000000 -0.000290819240000
135.000 150.000 -2.93976 -0.00735 -0.040351958000000 0.000607162190000
150.000 150.000 -2.74531 0.03226 -0.027562526000000 0.001109357600000
165.000 150.000 -2.07985 0.05027 -0.012446293000000 0.000536540270000
180.000 150.000 -1.40265 0.03517 -0.013646743000000 -0.000472362090000
-180.000 165.000 -1.45988 0.02384 -0.000371818300000 -0.000986936250000
-165.000 165.000 -1.37849 -0.01321 -0.020001110000000 -0.001521974600000
-150.000 165.000 -1.75672 -0.03037 -0.040646727000000 -0.000980147090000
-135.000 165.000 -2.18673 -0.02697 -0.047167986000000 0.000009187759900
-120.000 165.000 -2.53115 -0.01662 -0.044210567000000 0.000230627930000
-105.000 165.000 -2.68486 -0.00616 -0.041179196000000 0.000266058570000
-90.000 165.000 -2.75836 -0.00419 -0.036560125000000 0.000235226290000
-75.000 165.000 -2.86750 -0.01363 -0.034592002000000 0.000110475150000
-60.000 165.000 -3.17263 -0.02417 -0.031931669000000 0.000248564300000
-45.000 165.000 -3.45161 -0.00654 -0.024627135000000 0.000888240930000
-30.000 165.000 -3.30648 0.02354 -0.013143911000000 -0.000043976456000
-15.000 165.000 -2.80614 0.04148 -0.005228143700000 0.003167463200000
0.000 165.000 -2.16102 0.03963 0.035705540000000 -0.002855986000000
15.000 165.000 -1.98062 -0.03489 -0.057761956000000 -0.002250281600000
30.000 165.000 -2.93106 -0.05408 -0.010716470000000 0.002572710100000
45.000 165.000 -3.12990 0.02135 -0.024430445000000 -0.001374256600000
60.000 165.000 -2.53301 0.04830 -0.023165981000000 0.000434414290000
75.000 165.000 -1.93409 0.02461 -0.022816401000000 -0.000040591822000
90.000 165.000 -1.86594 -0.01332 -0.020205490000000 0.000320051150000
105.000 165.000 -2.28500 -0.04151 -0.015124549000000 0.000298757570000
120.000 165.000 -2.94737 -0.03691 -0.009889705900000 0.000548075360000
135.000 165.000 -3.20597 0.00496 0.001982856100000 0.000930422080000
150.000 165.000 -2.81104 0.04434 0.012845994000000 0.000277376390000
165.000 165.000 -2.04178 0.05051 0.009764990900000 -0.000483500670000
180.000 165.000 -1.45988 0.02384 -0.000371818300000 -0.000986936250000
-180.000 180.000 -1.46854 0.00491 0.001956015800000 -0.001631770300000
-165.000 180.000 -1.71132 -0.03371 -0.021175510000000 -0.001281397500000
-150.000 180.000 -2.32191 -0.04075 -0.034417924000000 -0.000517427860000
-135.000 180.000 -2.82200 -0.02542 -0.036375450000000 0.000311120880000
-120.000 180.000 -3.09109 -0.01141 -0.027607149000000 0.000635099270000
-105.000 180.000 -3.17704 0.00006 -0.019733881000000 0.000476795980000
-90.000 180.000 -3.16347 -0.00331 -0.015574841000000 -0.000135821440000
-75.000 180.000 -3.31935 -0.01527 -0.021145760000000 -0.000215886080000
-60.000 180.000 -3.57978 -0.01886 -0.018884688000000 0.000337396220000
-45.000 180.000 -3.73419 0.00774 -0.011789744000000 0.000737504420000
-30.000 180.000 -3.44056 0.01575 -0.007730555300000 -0.001056587300000
-15.000 180.000 -2.91290 0.09351 -0.027603655000000 0.000326062600000
0.000 180.000 -1.40592 0.01715 -0.005397999800000 0.000218847980000
15.000 180.000 -2.56214 -0.09196 -0.028098231000000 -0.001300369800000
30.000 180.000 -3.29734 -0.02759 -0.027288579000000 0.000604515180000
45.000 180.000 -3.49478 0.01578 -0.020749712000000 0.000352012720000
60.000 180.000 -2.86320 0.05128 -0.016603259000000 0.000124497930000
75.000 180.000 -2.26579 0.02488 -0.015749041000000 0.000150129900000
90.000 180.000 -2.14254 -0.00666 -0.010709902000000 0.000453653920000
105.000 180.000 -2.42944 -0.03097 -0.001490552600000 0.000886952040000
120.000 180.000 -2.90813 -0.02258 0.015431285000000 0.001226775300000
135.000 180.000 -2.94808 0.01757 0.030756533000000 0.000655364060000
150.000 180.000 -2.45932 0.04206 0.033376548000000 -0.000259178880000
165.000 180.000 -1.82999 0.03780 0.023358330000000 -0.001098289300000
180.000 180.000 -1.46854 0.00491 0.001956015800000 -0.001631770300000
########################################
## ##
## Dipole Polarizability Parameters ##
## ##
########################################
polarize 1 1.073 3 4 9 52 182
polarize 2 1.334 6
polarize 3 1.334 1 5 7 50 184 188
polarize 4 0.496 1
polarize 5 0.837 3
polarize 6 0.496 2
polarize 7 1.073 3 9 10 52 182
polarize 8 1.334 12
polarize 9 1.334 1 7 11 50 184 188
polarize 10 0.496 7
polarize 11 0.837 9
polarize 12 0.496 8 33 44
polarize 13 1.334 14
polarize 14 0.496 13
polarize 15 1.334 16
polarize 16 0.496 15
polarize 17 1.334 18
polarize 18 0.496 17
polarize 19 1.334 20
polarize 20 0.496 19
polarize 21 1.334 22
polarize 22 0.496 21
polarize 23 1.334 24
polarize 24 0.496 23
polarize 25 1.334 26
polarize 26 0.496 25
polarize 27 1.334 28
polarize 28 0.496 27
polarize 29 1.334 30
polarize 30 0.496 29
polarize 31 1.334 32
polarize 32 0.496 31
polarize 33 1.334 12
polarize 34 1.334 35
polarize 35 0.496 34
polarize 36 0.834 37
polarize 37 0.496 36
polarize 38 1.334 39
polarize 39 0.496 38
polarize 40 1.334 41
polarize 41 0.496 40
polarize 42 0.834 43
polarize 43 0.496 42
polarize 44 1.334 12
polarize 45 1.334 46
polarize 46 0.496 45
polarize 47 3.300 48
polarize 48 0.496 47
polarize 49 3.300 49
polarize 50 1.073 3 9 52 59 182
polarize 51 1.334 54
polarize 52 1.334 1 7 50 53 184 188
polarize 53 0.837 52
polarize 54 0.496 51
polarize 55 1.334 56
polarize 56 0.496 55
polarize 57 1.334 58
polarize 58 0.496 57
polarize 59 1.334 50 60
polarize 60 0.496 59
polarize 61 1.334 62
polarize 62 0.496 61
polarize 63 1.334 64
polarize 64 1.334 63 65 66
polarize 65 0.800 64
polarize 66 1.334 64 67 68
polarize 67 0.800 66
polarize 68 1.334 66 69
polarize 69 0.800 68
polarize 70 1.334 71
polarize 71 0.496 70
polarize 72 1.334 73
polarize 73 1.334 72 74 75
polarize 74 0.800 73
polarize 75 1.334 73 76 77
polarize 76 0.800 75
polarize 77 1.334 75
polarize 78 0.873 79
polarize 79 0.496 78
polarize 80 1.334 81
polarize 81 0.496 80
polarize 82 1.334 83 85
polarize 83 1.334 82 84 86
polarize 84 0.496 83
polarize 85 1.334 82 88 89
polarize 86 1.073 83 87 88
polarize 87 0.496 86
polarize 88 1.334 85 86 91
polarize 89 1.334 85 90 93
polarize 90 0.496 89
polarize 91 1.334 88 92 95
polarize 92 0.496 91
polarize 93 1.334 89 94 95
polarize 94 0.496 93
polarize 95 1.334 91 93 96
polarize 96 0.496 95
polarize 97 1.334 98
polarize 98 0.496 97
polarize 99 1.334 100 102
polarize 100 1.073 99 101 104
polarize 101 0.496 100
polarize 102 1.334 99 103 106
polarize 103 0.496 102
polarize 104 1.334 100 105 106
polarize 105 0.496 104
polarize 106 1.073 102 104 107
polarize 107 0.496 106
polarize 108 1.334 109
polarize 109 0.496 108
polarize 110 1.334 111 113
polarize 111 1.073 110 113 115
polarize 112 0.496
polarize 113 1.334 110 114 117
polarize 114 0.496 113
polarize 115 1.334 111 116 117
polarize 116 0.496 115
polarize 117 1.073 113 115
polarize 118 1.334 119
polarize 119 0.496 118
polarize 120 1.334 121 122
polarize 121 1.073 120 124
polarize 122 1.334 120 123 126
polarize 123 0.496 122
polarize 124 1.334 121 125 126
polarize 125 0.496 124
polarize 126 1.073 122 124 127
polarize 127 0.496 126
polarize 128 1.334 129
polarize 129 0.496 128
polarize 130 1.334 131
polarize 131 0.837 130
polarize 132 1.334 133
polarize 133 0.496 132
polarize 134 1.334 135 136
polarize 135 0.837 134
polarize 136 0.837 134 137
polarize 137 0.496 136
polarize 138 1.334 139
polarize 139 0.496 138
polarize 140 1.334 141 142
polarize 141 0.834 140
polarize 142 1.073 140 143
polarize 143 0.496 142
polarize 144 1.334 145
polarize 145 0.496 144
polarize 146 1.334 147
polarize 147 0.496 146
polarize 148 1.334 149
polarize 149 0.837 148
polarize 150 1.334 151
polarize 151 0.496 150
polarize 152 1.334 153
polarize 153 0.496 152
polarize 154 1.334 155
polarize 155 0.496 154
polarize 156 3.300
polarize 157 1.334 158
polarize 158 0.496 157
polarize 159 1.334 160
polarize 160 0.496 159
polarize 161 1.334 162
polarize 162 0.496 161
polarize 163 1.334 164
polarize 164 0.496 163
polarize 165 1.334 166
polarize 166 0.496 165
polarize 167 1.073 168
polarize 168 0.496 167
polarize 169 1.334 170
polarize 170 0.496 169
polarize 171 1.334 172
polarize 172 0.496 171
polarize 173 1.334 174
polarize 174 0.496 173
polarize 175 1.073 176 177
polarize 176 0.496 175
polarize 177 1.334 175 178
polarize 178 1.073 177 179
polarize 179 0.496 178
polarize 180 1.334 181
polarize 181 0.496 180
polarize 182 1.334 1 7 50 183
polarize 183 0.837 182
polarize 184 1.073 3 9 52 185
polarize 185 0.496 184
polarize 186 1.334 187
polarize 187 0.496 186
polarize 188 1.073 3 9 52 189
polarize 189 0.496 188
polarize 190 1.073 191
polarize 191 0.496 190
polarize 192 1.334 193
polarize 193 0.837 192
polarize 194 1.073 195
polarize 195 0.496 194
polarize 196 1.334 199
polarize 197 1.334 198
polarize 198 0.837 197
polarize 199 0.496 196
polarize 200 1.334 201
polarize 201 0.496 200
polarize 202 0.028 0.390
polarize 203 0.120 0.390
polarize 204 0.780 0.390
polarize 205 1.350 0.390
polarize 206 2.260 0.390
polarize 207 0.080 0.095
polarize 208 0.550 0.110
polarize 209 1.350 0.390
polarize 210 4.000 0.390
polarize 211 5.650 0.390
polarize 212 7.250 0.390
###################################
## ##
## Atomic Multipole Parameters ##
## ##
###################################
multipole 1 2 4 -0.22620
0.08214 0.00000 0.34883
0.11775
0.00000 -1.02185
-0.17555 0.00000 0.90410
multipole 2 1 3 -0.15245
0.19517 0.00000 0.19687
-0.20677
0.00000 -0.48085
-0.01672 0.00000 0.68761
multipole 2 1 192 -0.26188
0.19517 0.00000 0.19687
-0.20677
0.00000 -0.48085
-0.01672 0.00000 0.68761
multipole 2 190 3 -0.00060
0.19517 0.00000 0.19687
-0.20677
0.00000 -0.48085
-0.01672 0.00000 0.68761
multipole 3 5 2 0.84374
-0.10331 0.00000 0.21864
0.12993
0.00000 -0.31823
0.00297 0.00000 0.18830
multipole 4 1 2 0.12752
0.00647 0.00000 -0.12783
0.03204
0.00000 -0.02425
-0.00668 0.00000 -0.00778
multipole 5 3 2 -0.73597
-0.00206 0.00000 -0.19382
-0.52873
0.00000 0.31757
0.01718 0.00000 0.21116
multipole 6 2 6 0.07168
-0.00670 0.00000 -0.03554
-0.01145
0.00000 0.00424
0.00006 0.00000 0.00722
multipole 7 8 10 -0.14985
0.03550 0.00000 0.44301
0.09170
0.00000 -1.11491
-0.24348 0.00000 1.02321
multipole 7 33 10 -0.07700
0.07153 0.00000 0.47356
0.04187
0.00000 -1.12615
-0.13307 0.00000 1.08428
multipole 7 44 10 -0.14168
0.07684 0.00000 0.42468
0.07677
0.00000 -1.10639
-0.13195 0.00000 1.02962
multipole 8 7 9 12 -0.21238
0.15677 0.10446 0.14545
-0.17425
-0.22519 -0.40549
-0.00044 -0.22429 0.57974
multipole 8 7 192 12 -0.35660
0.15677 0.10446 0.14545
-0.17425
-0.22519 -0.40549
-0.00044 -0.22429 0.57974
multipole 8 190 9 12 0.01822
0.16474 0.12633 0.26753
-0.21185
-0.16278 -0.28684
-0.20823 -0.06352 0.49869
multipole 9 11 8 0.85068
-0.01685 0.00000 0.27745
0.29463
0.00000 -0.41598
-0.00743 0.00000 0.12135
multipole 9 11 33 0.86830
-0.00831 0.00000 0.28673
0.31013
0.00000 -0.40745
-0.02007 0.00000 0.09731
multipole 9 11 44 0.86623
-0.01620 0.00000 0.28155
0.21345
0.00000 -0.37126
0.03757 0.00000 0.15781
multipole 10 7 8 0.12992
-0.00883 0.00000 -0.14169
0.04124
0.00000 -0.02603
-0.00466 0.00000 -0.01521
multipole 10 7 33 0.13014
-0.01463 0.00000 -0.14527
0.04339
0.00000 -0.02611
-0.00341 0.00000 -0.01728
multipole 10 7 44 0.13192
-0.02608 0.00000 -0.13150
0.02396
0.00000 -0.01254
0.00671 0.00000 -0.01142
multipole 11 9 8 -0.77770
-0.01897 0.00000 -0.21786
-0.61542
0.00000 0.33936
0.00866 0.00000 0.27606
multipole 11 9 33 -0.78568
-0.00475 0.00000 -0.21642
-0.63353
0.00000 0.34214
0.02232 0.00000 0.29139
multipole 11 9 44 -0.77214
-0.00136 0.00000 -0.21318
-0.59230
0.00000 0.31640
0.01541 0.00000 0.27591
multipole 12 8 13 0.08921
0.01405 0.00000 0.04185
-0.00099
0.00000 -0.00099
0.00801 0.00000 0.00198
multipole 12 8 15 0.08921
0.01405 0.00000 0.04185
-0.00099
0.00000 -0.00099
0.00801 0.00000 0.00198
multipole 12 8 19 0.08921
0.01405 0.00000 0.04185
-0.00099
0.00000 -0.00099
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0.00000 -0.01225
0.00605 0.00000 0.02292
multipole 130 -131 131 1.10703
0.00000 0.00000 -0.61000
0.30035
0.00000 -0.49456
0.25516 0.00000 0.19421
multipole 131 130 128 -0.90568
-0.45586 0.00000 -0.45226
-0.43350
0.00000 0.24183
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multipole 132 8 134 -0.09907
0.28314 0.00000 0.21299
-0.02365
0.00000 -0.44590
-0.11454 0.00000 0.46955
multipole 133 132 134 0.09104
-0.00783 0.00000 -0.03880
0.00300
0.00000 -0.02252
0.00366 0.00000 0.01951
multipole 134 135 136 0.80267
0.20023 0.00000 0.07448
0.19047
0.00000 -0.27646
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multipole 135 134 136 -0.61184
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-0.46989
0.00000 0.30054
-0.03964 0.00000 0.16935
multipole 136 134 137 -0.44451
0.25436 0.00000 -0.00470
0.30396
0.00000 -0.42103
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multipole 137 136 134 0.24079
-0.02916 0.00000 -0.07474
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0.00000 -0.07642
-0.01164 0.00000 0.13534
multipole 138 8 140 -0.14858
0.36021 0.00000 0.30124
0.02345
0.00000 -0.56744
0.02425 0.00000 0.54399
multipole 138 150 140 -0.14858
0.36021 0.00000 0.30124
0.02345
0.00000 -0.56744
0.02425 0.00000 0.54399
multipole 139 138 140 0.10248
0.00000 0.00000 -0.04105
-0.00088
0.00000 -0.01480
-0.00023 0.00000 0.01568
multipole 140 142 141 0.75960
0.31245 0.00000 -0.15091
0.08446
0.00000 -0.26109
0.04693 0.00000 0.17663
multipole 141 140 142 -0.73580
-0.03885 0.00000 -0.16798
-0.52854
0.00000 0.21141
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multipole 142 140 141 -0.29408
0.09788 0.00000 -0.09720
0.51333
0.00000 -0.62294
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multipole 143 142 140 0.14201
0.00000 0.00000 -0.19800
0.01182
0.00000 -0.00588
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multipole 144 8 146 -0.08105
0.14321 0.00000 0.20704
0.30355
0.00000 -0.78336
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multipole 145 144 146 0.06168
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0.00000 -0.01041
0.00120 0.00000 0.01522
multipole 146 144 148 -0.38560
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0.00000 -0.36252
-0.03512 0.00000 0.77848
multipole 147 146 148 0.07769
0.01393 0.00000 0.01808
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0.00000 0.09283
0.00502 0.00000 -0.01838
multipole 148 149 -149 1.10399
0.00000 0.00000 0.16779
0.35822
0.00000 -0.56728
0.25557 0.00000 0.20906
multipole 149 148 149 -0.92298
0.19850 0.00000 -0.20340
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0.00000 0.27810
0.18613 0.00000 0.22161
multipole 150 8 138 -0.12028
0.30700 0.00000 0.25666
0.34191
0.00000 -0.72407
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multipole 151 150 8 0.06014
0.00000 0.00000 -0.08554
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0.00000 -0.01833
0.00546 0.00000 0.02203
multipole 152 8 154 -0.06369
0.20388 0.00000 0.26758
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0.00000 -0.52767
-0.19079 0.00000 0.29470
multipole 153 152 154 0.06838
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-0.01816
0.00000 -0.01607
0.00914 0.00000 0.03423
multipole 154 156 152 -0.12645
0.12262 0.00000 0.05874
0.04547
0.00000 -0.33142
-0.13611 0.00000 0.28595
multipole 155 154 156 0.05385
0.00918 0.00000 0.00000
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0.00000 -0.02960
-0.02316 0.00000 0.02955
multipole 156 154 157 0.02361
0.37389 0.00000 0.35429
1.08762
0.00000 -1.86815
-0.26581 0.00000 0.78053
multipole 157 156 154 -0.20014
0.04550 0.00000 0.05711
-0.30798
0.00000 0.00804
-0.01612 0.00000 0.29994
multipole 158 157 156 0.06411
0.02862 0.00000 -0.04335
-0.00429
0.00000 -0.02593
-0.00516 0.00000 0.03022
multipole 159 8 161 0.01417
0.14321 0.00000 0.20704
0.30355
0.00000 -0.78336
-0.49884 0.00000 0.47981
multipole 160 159 161 0.06168
0.01034 0.00000 -0.06926
-0.00481
0.00000 -0.01041
0.00120 0.00000 0.01522
multipole 161 163 159 -0.14658
0.07407 0.00000 0.27751
-0.00731
0.00000 -0.45713
-0.03370 0.00000 0.46444
multipole 162 161 162 0.07914
-0.02214 0.00000 -0.05705
-0.01403
0.00000 -0.00903
-0.01009 0.00000 0.02307
multipole 163 165 161 -0.12517
0.10322 0.00000 0.30901
-0.01151
0.00000 -0.54904
-0.16768 0.00000 0.56055
multipole 164 163 164 0.07947
-0.01804 0.00000 -0.05617
-0.00416
0.00000 -0.02346
-0.00980 0.00000 0.02763
multipole 165 167 163 -0.00637
0.14897 0.00000 0.45848
-0.16613
0.00000 -0.75850
-0.13391 0.00000 0.92463
multipole 166 165 166 0.10424
-0.02167 0.00000 -0.06885
0.00577
0.00000 -0.00847
-0.00310 0.00000 0.00270
multipole 167 165 168 0.10679
0.00000 0.00000 0.12676
-0.16979
0.00000 -0.13104
0.03239 0.00000 0.30083
multipole 168 167 165 0.19274
0.03789 0.00000 -0.14079
0.01248
0.00000 -0.00338
0.01511 0.00000 -0.00911
multipole 169 8 171 -0.03090
0.14321 0.00000 0.20704
0.30355
0.00000 -0.78336
-0.49884 0.00000 0.47981
multipole 170 169 171 0.07912
0.01623 0.00000 -0.09871
-0.00438
0.00000 -0.01742
0.00714 0.00000 0.02181
multipole 171 169 173 -0.11777
0.34468 0.00000 -0.07659
0.38823
0.00000 -0.49222
-0.26472 0.00000 0.10399
multipole 172 171 172 0.08059
-0.01538 0.00000 -0.06361
-0.01428
0.00000 -0.00333
-0.01073 0.00000 0.01761
multipole 173 171 175 -0.01198
0.32791 0.00000 0.02448
0.60474
0.00000 -0.55466
-0.44987 0.00000 -0.05008
multipole 174 173 174 0.05982
0.00509 0.00000 -0.06752
0.00370
0.00000 -0.00223
0.00669 0.00000 -0.00147
multipole 175 173 177 -0.26908
-0.07850 0.00000 0.25954
0.11113
0.00000 -0.86998
0.28146 0.00000 0.75885
multipole 176 175 177 0.14082
-0.09365 0.00000 -0.18544
0.01559
0.00000 -0.00506
0.00348 0.00000 -0.01053
multipole 177 178 -178 0.93259
0.00000 0.00000 0.07614
-0.05832
0.00000 0.17376
-0.02237 0.00000 -0.11544
multipole 178 177 178 -0.30163
-0.04888 0.00000 -0.51765
0.53596
0.00000 -0.70464
0.01580 0.00000 0.16868
multipole 179 178 177 0.14766
-0.07315 0.00000 -0.38159
0.04343
0.00000 -0.01159
0.00146 0.00000 -0.03184
multipole 180 182 183 -0.19495
-0.05933 0.00000 0.30647
-0.12000
0.00000 -0.18289
0.06006 0.00000 0.30289
multipole 181 180 182 0.07797
-0.00148 0.00000 -0.10232
0.00077
0.00000 -0.01358
0.00508 0.00000 0.01281
multipole 182 183 180 0.70656
-0.28625 0.00000 0.40485
0.09631
0.00000 -0.19283
0.05482 0.00000 0.09652
multipole 183 182 180 -0.74615
0.10832 0.00000 -0.15915
-0.51576
0.00000 0.23754
0.12638 0.00000 0.27822
multipole 184 186 185 -0.27516
0.12868 0.00000 0.29428
0.13167
0.00000 -0.77946
-0.26698 0.00000 0.64780
multipole 185 184 186 0.12524
0.04469 0.00000 -0.11589
0.03868
0.00000 -0.05683
0.02734 0.00000 0.01816
multipole 186 184 185 -0.00902
0.04962 0.00000 0.26123
-0.42853
0.00000 -0.34055
0.01113 0.00000 0.76908
multipole 187 186 184 0.05319
-0.00200 0.00000 -0.11501
0.00409
0.00000 -0.00544
-0.00819 0.00000 0.00135
multipole 188 -189 189 -0.25887
0.00000 0.00000 0.11888
0.60320
0.00000 -0.68404
-0.03938 0.00000 0.08084
multipole 189 188 189 0.12975
0.00964 0.00000 -0.17930
0.02173
0.00000 -0.03357
0.00745 0.00000 0.01184
multipole 190 2 191 0.11164
0.00000 0.00000 0.13883
-0.17000
0.00000 -0.34475
-0.01419 0.00000 0.51475
multipole 190 8 191 0.11164
0.00000 0.00000 0.13883
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0.00000 -0.34475
-0.01419 0.00000 0.51475
multipole 190 33 191 0.11164
0.00000 0.00000 0.13883
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0.00000 -0.34475
-0.01419 0.00000 0.51475
multipole 190 44 191 0.11164
0.00000 0.00000 0.13883
-0.17000
0.00000 -0.34475
-0.01419 0.00000 0.51475
multipole 191 190 2 0.21240
0.00000 0.00000 -0.12490
0.03622
0.00000 -0.01437
0.00000 0.00000 -0.02185
multipole 191 190 8 0.21240
0.00000 0.00000 -0.12490
0.03622
0.00000 -0.01437
0.00000 0.00000 -0.02185
multipole 191 190 33 0.21240
0.00000 0.00000 -0.12490
0.03622
0.00000 -0.01437
0.00000 0.00000 -0.02185
multipole 191 190 44 0.21240
0.00000 0.00000 -0.12490
0.03622
0.00000 -0.01437
0.00000 0.00000 -0.02185
multipole 192 -193 193 1.02669
0.00000 0.00000 -0.06887
0.36390
0.00000 -0.45669
0.00000 0.00000 0.09279
multipole 193 192 193 -0.90443
0.19119 0.00000 -0.19259
-0.45071
0.00000 0.24406
0.16925 0.00000 0.20665
multipole 194 196 200 0.07219
0.28913 0.00000 0.29472
0.20132
0.00000 -0.54286
0.05155 0.00000 0.34154
multipole 195 194 195 0.23262
-0.02789 0.00000 -0.04288
0.00231
0.00000 0.03311
-0.02313 0.00000 -0.03542
multipole 196 194 197 -0.16428
0.16276 0.20457 0.47894
-0.28250
-0.26022 -0.34943
0.25272 -0.20303 0.63193
multipole 197 198 196 0.88092
0.00000 0.00000 0.32359
0.14171
0.00000 -0.31370
0.03825 0.00000 0.17199
multipole 198 197 196 -0.74794
0.02444 0.00000 -0.13267
-0.59982
0.00000 0.24285
-0.01926 0.00000 0.35697
multipole 199 196 55 0.12611
0.01772 0.00000 0.00501
0.02060
0.00000 -0.01260
0.01759 0.00000 -0.00799
multipole 200 57 194 -0.04567
0.56406 0.00000 0.09733
0.69818
0.00000 -0.78665
-0.18468 0.00000 0.08847
multipole 201 200 194 0.10559
-0.01503 0.00000 -0.07122
0.00434
0.00000 -0.00248
-0.01523 0.00000 -0.00186
multipole 202 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 203 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
multipole 204 0 0 1.00000
0.00000 0.00000 0.00000
0.00000
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multipole 205 0 0 1.00000
0.00000 0.00000 0.00000
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multipole 206 0 0 1.00000
0.00000 0.00000 0.00000
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multipole 207 0 0 2.00000
0.00000 0.00000 0.00000
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multipole 208 0 0 2.00000
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multipole 209 0 0 -1.00000
0.00000 0.00000 0.00000
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multipole 210 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
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multipole 211 0 0 -1.00000
0.00000 0.00000 0.00000
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0.00000 0.00000
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multipole 212 0 0 -1.00000
0.00000 0.00000 0.00000
0.00000
0.00000 0.00000
0.00000 0.00000 0.00000
########################################
## ##
## Biopolymer Atom Type Conversions ##
## ##
########################################
biotype 1 N "Glycine" 1
biotype 2 CA "Glycine" 2
biotype 3 C "Glycine" 3
biotype 4 HN "Glycine" 4
biotype 5 O "Glycine" 5
biotype 6 HA "Glycine" 6
biotype 7 N "Alanine" 7
biotype 8 CA "Alanine" 8
biotype 9 C "Alanine" 9
biotype 10 HN "Alanine" 10
biotype 11 O "Alanine" 11
biotype 12 HA "Alanine" 12
biotype 13 CB "Alanine" 13
biotype 14 HB "Alanine" 14
biotype 15 N "Valine" 7
biotype 16 CA "Valine" 8
biotype 17 C "Valine" 9
biotype 18 HN "Valine" 10
biotype 19 O "Valine" 11
biotype 20 HA "Valine" 12
biotype 21 CB "Valine" 15
biotype 22 HB "Valine" 16
biotype 23 CG1 "Valine" 17
biotype 24 HG1 "Valine" 18
biotype 25 CG2 "Valine" 17
biotype 26 HG2 "Valine" 18
biotype 27 N "Leucine" 7
biotype 28 CA "Leucine" 8
biotype 29 C "Leucine" 9
biotype 30 HN "Leucine" 10
biotype 31 O "Leucine" 11
biotype 32 HA "Leucine" 12
biotype 33 CB "Leucine" 19
biotype 34 HB "Leucine" 20
biotype 35 CG "Leucine" 21
biotype 36 HG "Leucine" 22
biotype 37 CD1 "Leucine" 23
biotype 38 HD1 "Leucine" 24
biotype 39 CD2 "Leucine" 23
biotype 40 HD2 "Leucine" 24
biotype 41 N "Isoleucine" 7
biotype 42 CA "Isoleucine" 8
biotype 43 C "Isoleucine" 9
biotype 44 HN "Isoleucine" 10
biotype 45 O "Isoleucine" 11
biotype 46 HA "Isoleucine" 12
biotype 47 CB "Isoleucine" 25
biotype 48 HB "Isoleucine" 26
biotype 49 CG1 "Isoleucine" 29
biotype 50 HG1 "Isoleucine" 30
biotype 51 CG2 "Isoleucine" 27
biotype 52 HG2 "Isoleucine" 28
biotype 53 CD "Isoleucine" 31
biotype 54 HD "Isoleucine" 32
biotype 55 N "Serine" 7
biotype 56 CA "Serine" 33
biotype 57 C "Serine" 9
biotype 58 HN "Serine" 10
biotype 59 O "Serine" 11
biotype 60 HA "Serine" 12
biotype 61 CB "Serine" 34
biotype 62 HB "Serine" 35
biotype 63 OG "Serine" 36
biotype 64 HG "Serine" 37
biotype 65 N "Threonine" 7
biotype 66 CA "Threonine" 33
biotype 67 C "Threonine" 9
biotype 68 HN "Threonine" 10
biotype 69 O "Threonine" 11
biotype 70 HA "Threonine" 12
biotype 71 CB "Threonine" 38
biotype 72 HB "Threonine" 39
biotype 73 OG1 "Threonine" 42
biotype 74 HG1 "Threonine" 43
biotype 75 CG2 "Threonine" 40
biotype 76 HG2 "Threonine" 41
biotype 77 N "Cysteine (-SH)" 7
biotype 78 CA "Cysteine (-SH)" 44
biotype 79 C "Cysteine (-SH)" 9
biotype 80 HN "Cysteine (-SH)" 10
biotype 81 O "Cysteine (-SH)" 11
biotype 82 HA "Cysteine (-SH)" 12
biotype 83 CB "Cysteine (-SH)" 45
biotype 84 HB "Cysteine (-SH)" 46
biotype 85 SG "Cysteine (-SH)" 47
biotype 86 HG "Cysteine (-SH)" 48
biotype 87 N "Cystine (-SS-)" 7
biotype 88 CA "Cystine (-SS-)" 44
biotype 89 C "Cystine (-SS-)" 9
biotype 90 HN "Cystine (-SS-)" 10
biotype 91 O "Cystine (-SS-)" 11
biotype 92 HA "Cystine (-SS-)" 12
biotype 93 CB "Cystine (-SS-)" 45
biotype 94 HB "Cystine (-SS-)" 46
biotype 95 SG "Cystine (-SS-)" 49
biotype 96 N "Proline" 50
biotype 97 CA "Proline" 51
biotype 98 C "Proline" 52
biotype 99 O "Proline" 53
biotype 100 HA "Proline" 54
biotype 101 CB "Proline" 55
biotype 102 HB "Proline" 56
biotype 103 CG "Proline" 57
biotype 104 HG "Proline" 58
biotype 105 CD "Proline" 59
biotype 106 HD "Proline" 60
biotype 107 N "Phenylalanine" 7
biotype 108 CA "Phenylalanine" 8
biotype 109 C "Phenylalanine" 9
biotype 110 HN "Phenylalanine" 10
biotype 111 O "Phenylalanine" 11
biotype 112 HA "Phenylalanine" 12
biotype 113 CB "Phenylalanine" 61
biotype 114 HB "Phenylalanine" 62
biotype 115 CG "Phenylalanine" 63
biotype 116 CD "Phenylalanine" 64
biotype 117 HD "Phenylalanine" 65
biotype 118 CE "Phenylalanine" 66
biotype 119 HE "Phenylalanine" 67
biotype 120 CZ "Phenylalanine" 68
biotype 121 HZ "Phenylalanine" 69
biotype 122 N "Tyrosine" 7
biotype 123 CA "Tyrosine" 8
biotype 124 C "Tyrosine" 9
biotype 125 HN "Tyrosine" 10
biotype 126 O "Tyrosine" 11
biotype 127 HA "Tyrosine" 12
biotype 128 CB "Tyrosine" 70
biotype 129 HB "Tyrosine" 71
biotype 130 CG "Tyrosine" 72
biotype 131 CD "Tyrosine" 73
biotype 132 HD "Tyrosine" 74
biotype 133 CE "Tyrosine" 75
biotype 134 HE "Tyrosine" 76
biotype 135 CZ "Tyrosine" 77
biotype 136 OH "Tyrosine" 78
biotype 137 HH "Tyrosine" 79
biotype 138 N "Tryptophan" 7
biotype 139 CA "Tryptophan" 8
biotype 140 C "Tryptophan" 9
biotype 141 HN "Tryptophan" 10
biotype 142 O "Tryptophan" 11
biotype 143 HA "Tryptophan" 12
biotype 144 CB "Tryptophan" 80
biotype 145 HB "Tryptophan" 81
biotype 146 CG "Tryptophan" 82
biotype 147 CD1 "Tryptophan" 83
biotype 148 HD1 "Tryptophan" 84
biotype 149 CD2 "Tryptophan" 85
biotype 150 NE1 "Tryptophan" 86
biotype 151 HE1 "Tryptophan" 87
biotype 152 CE2 "Tryptophan" 88
biotype 153 CE3 "Tryptophan" 89
biotype 154 HE3 "Tryptophan" 90
biotype 155 CZ2 "Tryptophan" 91
biotype 156 HZ2 "Tryptophan" 92
biotype 157 CZ3 "Tryptophan" 93
biotype 158 HZ3 "Tryptophan" 94
biotype 159 CH2 "Tryptophan" 95
biotype 160 HH2 "Tryptophan" 96
biotype 161 N "Histidine (+)" 7
biotype 162 CA "Histidine (+)" 8
biotype 163 C "Histidine (+)" 9
biotype 164 HN "Histidine (+)" 10
biotype 165 O "Histidine (+)" 11
biotype 166 HA "Histidine (+)" 12
biotype 167 CB "Histidine (+)" 97
biotype 168 HB "Histidine (+)" 98
biotype 169 CG "Histidine (+)" 99
biotype 170 ND1 "Histidine (+)" 100
biotype 171 HD1 "Histidine (+)" 101
biotype 172 CD2 "Histidine (+)" 102
biotype 173 HD2 "Histidine (+)" 103
biotype 174 CE1 "Histidine (+)" 104
biotype 175 HE1 "Histidine (+)" 105
biotype 176 NE2 "Histidine (+)" 106
biotype 177 HE2 "Histidine (+)" 107
biotype 178 N "Histidine (HD)" 7
biotype 179 CA "Histidine (HD)" 8
biotype 180 C "Histidine (HD)" 9
biotype 181 HN "Histidine (HD)" 10
biotype 182 O "Histidine (HD)" 11
biotype 183 HA "Histidine (HD)" 12
biotype 184 CB "Histidine (HD)" 108
biotype 185 HB "Histidine (HD)" 109
biotype 186 CG "Histidine (HD)" 110
biotype 187 ND1 "Histidine (HD)" 111
biotype 188 HD1 "Histidine (HD)" 112
biotype 189 CD2 "Histidine (HD)" 113
biotype 190 HD2 "Histidine (HD)" 114
biotype 191 CE1 "Histidine (HD)" 115
biotype 192 HE1 "Histidine (HD)" 116
biotype 193 NE2 "Histidine (HD)" 117
biotype 194 N "Histidine (HE)" 7
biotype 195 CA "Histidine (HE)" 8
biotype 196 C "Histidine (HE)" 9
biotype 197 HN "Histidine (HE)" 10
biotype 198 O "Histidine (HE)" 11
biotype 199 HA "Histidine (HE)" 12
biotype 200 CB "Histidine (HE)" 118
biotype 201 HB "Histidine (HE)" 119
biotype 202 CG "Histidine (HE)" 120
biotype 203 ND1 "Histidine (HE)" 121
biotype 204 CD2 "Histidine (HE)" 122
biotype 205 HD2 "Histidine (HE)" 123
biotype 206 CE1 "Histidine (HE)" 124
biotype 207 HE1 "Histidine (HE)" 125
biotype 208 NE2 "Histidine (HE)" 126
biotype 209 HE2 "Histidine (HE)" 127
biotype 210 N "Aspartic Acid" 7
biotype 211 CA "Aspartic Acid" 8
biotype 212 C "Aspartic Acid" 9
biotype 213 HN "Aspartic Acid" 10
biotype 214 O "Aspartic Acid" 11
biotype 215 HA "Aspartic Acid" 12
biotype 216 CB "Aspartic Acid" 128
biotype 217 HB "Aspartic Acid" 129
biotype 218 CG "Aspartic Acid" 130
biotype 219 OD "Aspartic Acid" 131
biotype 220 N "Asparagine" 7
biotype 221 CA "Asparagine" 8
biotype 222 C "Asparagine" 9
biotype 223 HN "Asparagine" 10
biotype 224 O "Asparagine" 11
biotype 225 HA "Asparagine" 12
biotype 226 CB "Asparagine" 138
biotype 227 HB "Asparagine" 139
biotype 228 CG "Asparagine" 140
biotype 229 OD1 "Asparagine" 141
biotype 230 ND2 "Asparagine" 142
biotype 231 HD2 "Asparagine" 143
biotype 232 N "Glutamic Acid" 7
biotype 233 CA "Glutamic Acid" 8
biotype 234 C "Glutamic Acid" 9
biotype 235 HN "Glutamic Acid" 10
biotype 236 O "Glutamic Acid" 11
biotype 237 HA "Glutamic Acid" 12
biotype 238 CB "Glutamic Acid" 144
biotype 239 HB "Glutamic Acid" 145
biotype 240 CG "Glutamic Acid" 146
biotype 241 HG "Glutamic Acid" 147
biotype 242 CD "Glutamic Acid" 148
biotype 243 OE "Glutamic Acid" 149
biotype 244 N "Glutamine" 7
biotype 245 CA "Glutamine" 8
biotype 246 C "Glutamine" 9
biotype 247 HN "Glutamine" 10
biotype 248 O "Glutamine" 11
biotype 249 HA "Glutamine" 12
biotype 250 CB "Glutamine" 150
biotype 251 HB "Glutamine" 151
biotype 252 CG "Glutamine" 138
biotype 253 HG "Glutamine" 139
biotype 254 CD "Glutamine" 140
biotype 255 OE1 "Glutamine" 141
biotype 256 NE2 "Glutamine" 142
biotype 257 HE2 "Glutamine" 143
biotype 258 N "Methionine" 7
biotype 259 CA "Methionine" 8
biotype 260 C "Methionine" 9
biotype 261 HN "Methionine" 10
biotype 262 O "Methionine" 11
biotype 263 HA "Methionine" 12
biotype 264 CB "Methionine" 152
biotype 265 HB "Methionine" 153
biotype 266 CG "Methionine" 154
biotype 267 HG "Methionine" 155
biotype 268 SD "Methionine" 156
biotype 269 CE "Methionine" 157
biotype 270 HE "Methionine" 158
biotype 271 N "Lysine" 7
biotype 272 CA "Lysine" 8
biotype 273 C "Lysine" 9
biotype 274 HN "Lysine" 10
biotype 275 O "Lysine" 11
biotype 276 HA "Lysine" 12
biotype 277 CB "Lysine" 159
biotype 278 HB "Lysine" 160
biotype 279 CG "Lysine" 161
biotype 280 HG "Lysine" 162
biotype 281 CD "Lysine" 163
biotype 282 HD "Lysine" 164
biotype 283 CE "Lysine" 165
biotype 284 HE "Lysine" 166
biotype 285 NZ "Lysine" 167
biotype 286 HZ "Lysine" 168
biotype 287 N "Arginine" 7
biotype 288 CA "Arginine" 8
biotype 289 C "Arginine" 9
biotype 290 HN "Arginine" 10
biotype 291 O "Arginine" 11
biotype 292 HA "Arginine" 12
biotype 293 CB "Arginine" 169
biotype 294 HB "Arginine" 170
biotype 295 CG "Arginine" 171
biotype 296 HG "Arginine" 172
biotype 297 CD "Arginine" 173
biotype 298 HD "Arginine" 174
biotype 299 NE "Arginine" 175
biotype 300 HE "Arginine" 176
biotype 301 CZ "Arginine" 177
biotype 302 NH "Arginine" 178
biotype 303 HH "Arginine" 179
biotype 304 N "Ornithine" 999
biotype 305 CA "Ornithine" 999
biotype 306 C "Ornithine" 999
biotype 307 HN "Ornithine" 999
biotype 308 O "Ornithine" 999
biotype 309 HA "Ornithine" 999
biotype 310 CB "Ornithine" 999
biotype 311 HB "Ornithine" 999
biotype 312 CG "Ornithine" 999
biotype 313 HG "Ornithine" 999
biotype 314 CD "Ornithine" 999
biotype 315 HD "Ornithine" 999
biotype 316 NE "Ornithine" 999
biotype 317 HE "Ornithine" 999
biotype 318 N "MethylAlanine (AIB)" 999
biotype 319 CA "MethylAlanine (AIB)" 999
biotype 320 C "MethylAlanine (AIB)" 999
biotype 321 HN "MethylAlanine (AIB)" 999
biotype 322 O "MethylAlanine (AIB)" 999
biotype 323 CB "MethylAlanine (AIB)" 999
biotype 324 HB "MethylAlanine (AIB)" 999
biotype 325 N "Pyroglutamic Acid" 999
biotype 326 CA "Pyroglutamic Acid" 999
biotype 327 C "Pyroglutamic Acid" 999
biotype 328 HN "Pyroglutamic Acid" 999
biotype 329 O "Pyroglutamic Acid" 999
biotype 330 HA "Pyroglutamic Acid" 999
biotype 331 CB "Pyroglutamic Acid" 999
biotype 332 HB "Pyroglutamic Acid" 999
biotype 333 CG "Pyroglutamic Acid" 999
biotype 334 HG "Pyroglutamic Acid" 999
biotype 335 CD "Pyroglutamic Acid" 999
biotype 336 OE "Pyroglutamic Acid" 999
biotype 337 C "Formyl N-Terminus" 999
biotype 338 H "Formyl N-Terminus" 999
biotype 339 O "Formyl N-Terminus" 999
biotype 340 CH3 "Acetyl N-Terminus" 180
biotype 341 H "Acetyl N-Terminus" 181
biotype 342 C "Acetyl N-Terminus" 182
biotype 343 O "Acetyl N-Terminus" 183
biotype 346 N "N-MeAmide C-Terminus" 184
biotype 347 HN "N-MeAmide C-Terminus" 185
biotype 348 CH3 "N-MeAmide C-Terminus" 186
biotype 349 H "N-MeAmide C-Terminus" 187
biotype 350 N "N-Terminal GLY" 190
biotype 351 CA "N-Terminal GLY" 2
biotype 352 C "N-Terminal GLY" 3
biotype 353 HN "N-Terminal GLY" 191
biotype 354 O "N-Terminal GLY" 5
biotype 355 HA "N-Terminal GLY" 6
biotype 356 N "N-Terminal ALA" 190
biotype 357 CA "N-Terminal ALA" 8
biotype 358 C "N-Terminal ALA" 9
biotype 359 HN "N-Terminal ALA" 191
biotype 360 O "N-Terminal ALA" 11
biotype 361 HA "N-Terminal ALA" 12
biotype 362 N "N-Terminal VAL" 190
biotype 363 CA "N-Terminal VAL" 8
biotype 364 C "N-Terminal VAL" 9
biotype 365 HN "N-Terminal VAL" 191
biotype 366 O "N-Terminal VAL" 11
biotype 367 HA "N-Terminal VAL" 12
biotype 368 N "N-Terminal LEU" 190
biotype 369 CA "N-Terminal LEU" 8
biotype 370 C "N-Terminal LEU" 9
biotype 371 HN "N-Terminal LEU" 191
biotype 372 O "N-Terminal LEU" 11
biotype 373 HA "N-Terminal LEU" 12
biotype 374 N "N-Terminal ILE" 190
biotype 375 CA "N-Terminal ILE" 8
biotype 376 C "N-Terminal ILE" 9
biotype 377 HN "N-Terminal ILE" 191
biotype 378 O "N-Terminal ILE" 11
biotype 379 HA "N-Terminal ILE" 12
biotype 380 N "N-Terminal SER" 190
biotype 381 CA "N-Terminal SER" 33
biotype 382 C "N-Terminal SER" 9
biotype 383 HN "N-Terminal SER" 191
biotype 384 O "N-Terminal SER" 11
biotype 385 HA "N-Terminal SER" 12
biotype 386 N "N-Terminal THR" 190
biotype 387 CA "N-Terminal THR" 33
biotype 388 C "N-Terminal THR" 9
biotype 389 HN "N-Terminal THR" 191
biotype 390 O "N-Terminal THR" 11
biotype 391 HA "N-Terminal THR" 12
biotype 392 N "N-Terminal CYS (-SH)" 190
biotype 393 CA "N-Terminal CYS (-SH)" 44
biotype 394 C "N-Terminal CYS (-SH)" 9
biotype 395 HN "N-Terminal CYS (-SH)" 191
biotype 396 O "N-Terminal CYS (-SH)" 11
biotype 397 HA "N-Terminal CYS (-SH)" 12
biotype 398 N "N-Terminal CYS (-SS)" 190
biotype 399 CA "N-Terminal CYS (-SS)" 44
biotype 400 C "N-Terminal CYS (-SS)" 9
biotype 401 HN "N-Terminal CYS (-SS)" 191
biotype 402 O "N-Terminal CYS (-SS)" 11
biotype 403 HA "N-Terminal CYS (-SS)" 12
biotype 404 N "N-Terminal PRO" 194
biotype 405 CA "N-Terminal PRO" 196
biotype 406 C "N-Terminal PRO" 197
biotype 407 HN "N-Terminal PRO" 195
biotype 408 O "N-Terminal PRO" 198
biotype 409 HA "N-Terminal PRO" 199
biotype 410 CD "N-Terminal PRO" 200
biotype 411 HD "N-Terminal PRO" 201
biotype 412 N "N-Terminal PHE" 190
biotype 413 CA "N-Terminal PHE" 8
biotype 414 C "N-Terminal PHE" 9
biotype 415 HN "N-Terminal PHE" 191
biotype 416 O "N-Terminal PHE" 11
biotype 417 HA "N-Terminal PHE" 12
biotype 418 N "N-Terminal TYR" 190
biotype 419 CA "N-Terminal TYR" 8
biotype 420 C "N-Terminal TYR" 9
biotype 421 HN "N-Terminal TYR" 191
biotype 422 O "N-Terminal TYR" 11
biotype 423 HA "N-Terminal TYR" 12
biotype 424 N "N-Terminal TRP" 190
biotype 425 CA "N-Terminal TRP" 8
biotype 426 C "N-Terminal TRP" 9
biotype 427 HN "N-Terminal TRP" 191
biotype 428 O "N-Terminal TRP" 11
biotype 429 HA "N-Terminal TRP" 12
biotype 430 N "N-Terminal HIS (+)" 190
biotype 431 CA "N-Terminal HIS (+)" 8
biotype 432 C "N-Terminal HIS (+)" 9
biotype 433 HN "N-Terminal HIS (+)" 191
biotype 434 O "N-Terminal HIS (+)" 11
biotype 435 HA "N-Terminal HIS (+)" 12
biotype 436 N "N-Terminal HIS (HD)" 190
biotype 437 CA "N-Terminal HIS (HD)" 8
biotype 438 C "N-Terminal HIS (HD)" 9
biotype 439 HN "N-Terminal HIS (HD)" 191
biotype 440 O "N-Terminal HIS (HD)" 11
biotype 441 HA "N-Terminal HIS (HD)" 12
biotype 442 N "N-Terminal HIS (HE)" 190
biotype 443 CA "N-Terminal HIS (HE)" 8
biotype 444 C "N-Terminal HIS (HE)" 9
biotype 445 HN "N-Terminal HIS (HE)" 191
biotype 446 O "N-Terminal HIS (HE)" 11
biotype 447 HA "N-Terminal HIS (HE)" 12
biotype 448 N "N-Terminal ASP" 190
biotype 449 CA "N-Terminal ASP" 8
biotype 450 C "N-Terminal ASP" 9
biotype 451 HN "N-Terminal ASP" 191
biotype 452 O "N-Terminal ASP" 11
biotype 453 HA "N-Terminal ASP" 12
biotype 454 N "N-Terminal ASN" 190
biotype 455 CA "N-Terminal ASN" 8
biotype 456 C "N-Terminal ASN" 9
biotype 457 HN "N-Terminal ASN" 191
biotype 458 O "N-Terminal ASN" 11
biotype 459 HA "N-Terminal ASN" 12
biotype 460 N "N-Terminal GLU" 190
biotype 461 CA "N-Terminal GLU" 8
biotype 462 C "N-Terminal GLU" 9
biotype 463 HN "N-Terminal GLU" 191
biotype 464 O "N-Terminal GLU" 11
biotype 465 HA "N-Terminal GLU" 12
biotype 466 N "N-Terminal GLN" 190
biotype 467 CA "N-Terminal GLN" 8
biotype 468 C "N-Terminal GLN" 9
biotype 469 HN "N-Terminal GLN" 191
biotype 470 O "N-Terminal GLN" 11
biotype 471 HA "N-Terminal GLN" 12
biotype 472 N "N-Terminal MET" 190
biotype 473 CA "N-Terminal MET" 8
biotype 474 C "N-Terminal MET" 9
biotype 475 HN "N-Terminal MET" 191
biotype 476 O "N-Terminal MET" 11
biotype 477 HA "N-Terminal MET" 12
biotype 478 N "N-Terminal LYS" 190
biotype 479 CA "N-Terminal LYS" 8
biotype 480 C "N-Terminal LYS" 9
biotype 481 HN "N-Terminal LYS" 191
biotype 482 O "N-Terminal LYS" 11
biotype 483 HA "N-Terminal LYS" 12
biotype 484 N "N-Terminal ARG" 190
biotype 485 CA "N-Terminal ARG" 8
biotype 486 C "N-Terminal ARG" 9
biotype 487 HN "N-Terminal ARG" 191
biotype 488 O "N-Terminal ARG" 11
biotype 489 HA "N-Terminal ARG" 12
biotype 490 N "N-Terminal ORN" 999
biotype 491 CA "N-Terminal ORN" 999
biotype 492 C "N-Terminal ORN" 999
biotype 493 HN "N-Terminal ORN" 999
biotype 494 O "N-Terminal ORN" 999
biotype 495 HA "N-Terminal ORN" 999
biotype 496 N "N-Terminal AIB" 999
biotype 497 CA "N-Terminal AIB" 999
biotype 498 C "N-Terminal AIB" 999
biotype 499 HN "N-Terminal AIB" 999
biotype 500 O "N-Terminal AIB" 999
biotype 501 N "C-Terminal GLY" 1
biotype 502 CA "C-Terminal GLY" 2
biotype 503 C "C-Terminal GLY" 192
biotype 504 HN "C-Terminal GLY" 4
biotype 505 OXT "C-Terminal GLY" 193
biotype 506 HA "C-Terminal GLY" 6
biotype 507 N "C-Terminal ALA" 7
biotype 508 CA "C-Terminal ALA" 8
biotype 509 C "C-Terminal ALA" 192
biotype 510 HN "C-Terminal ALA" 10
biotype 511 OXT "C-Terminal ALA" 193
biotype 512 HA "C-Terminal ALA" 12
biotype 513 N "C-Terminal VAL" 7
biotype 514 CA "C-Terminal VAL" 8
biotype 515 C "C-Terminal VAL" 192
biotype 516 HN "C-Terminal VAL" 10
biotype 517 OXT "C-Terminal VAL" 193
biotype 518 HA "C-Terminal VAL" 12
biotype 519 N "C-Terminal LEU" 7
biotype 520 CA "C-Terminal LEU" 8
biotype 521 C "C-Terminal LEU" 192
biotype 522 HN "C-Terminal LEU" 10
biotype 523 OXT "C-Terminal LEU" 193
biotype 524 HA "C-Terminal LEU" 12
biotype 525 N "C-Terminal ILE" 7
biotype 526 CA "C-Terminal ILE" 8
biotype 527 C "C-Terminal ILE" 192
biotype 528 HN "C-Terminal ILE" 10
biotype 529 OXT "C-Terminal ILE" 193
biotype 530 HA "C-Terminal ILE" 12
biotype 531 N "C-Terminal SER" 7
biotype 532 CA "C-Terminal SER" 33
biotype 533 C "C-Terminal SER" 192
biotype 534 HN "C-Terminal SER" 10
biotype 535 OXT "C-Terminal SER" 193
biotype 536 HA "C-Terminal SER" 12
biotype 537 N "C-Terminal THR" 7
biotype 538 CA "C-Terminal THR" 33
biotype 539 C "C-Terminal THR" 192
biotype 540 HN "C-Terminal THR" 10
biotype 541 OXT "C-Terminal THR" 193
biotype 542 HA "C-Terminal THR" 12
biotype 543 N "C-Terminal CYS (-SH)" 7
biotype 544 CA "C-Terminal CYS (-SH)" 44
biotype 545 C "C-Terminal CYS (-SH)" 192
biotype 546 HN "C-Terminal CYS (-SH)" 10
biotype 547 OXT "C-Terminal CYS (-SH)" 193
biotype 548 HA "C-Terminal CYS (-SH)" 12
biotype 549 N "C-Terminal CYS (-SS)" 7
biotype 550 CA "C-Terminal CYS (-SS)" 44
biotype 551 C "C-Terminal CYS (-SS)" 192
biotype 552 HN "C-Terminal CYS (-SS)" 10
biotype 553 OXT "C-Terminal CYS (-SS)" 193
biotype 554 HA "C-Terminal CYS (-SS)" 12
biotype 555 N "C-Terminal PRO" 50
biotype 556 CA "C-Terminal PRO" 51
biotype 557 C "C-Terminal PRO" 192
biotype 558 OXT "C-Terminal PRO" 193
biotype 559 HA "C-Terminal PRO" 54
biotype 560 N "C-Terminal PHE" 7
biotype 561 CA "C-Terminal PHE" 8
biotype 562 C "C-Terminal PHE" 192
biotype 563 HN "C-Terminal PHE" 10
biotype 564 OXT "C-Terminal PHE" 193
biotype 565 HA "C-Terminal PHE" 12
biotype 566 N "C-Terminal TYR" 7
biotype 567 CA "C-Terminal TYR" 8
biotype 568 C "C-Terminal TYR" 192
biotype 569 HN "C-Terminal TYR" 10
biotype 570 OXT "C-Terminal TYR" 193
biotype 571 HA "C-Terminal TYR" 12
biotype 572 N "C-Terminal TRP" 7
biotype 573 CA "C-Terminal TRP" 8
biotype 574 C "C-Terminal TRP" 192
biotype 575 HN "C-Terminal TRP" 10
biotype 576 OXT "C-Terminal TRP" 193
biotype 577 HA "C-Terminal TRP" 12
biotype 578 N "C-Terminal HIS (+)" 7
biotype 579 CA "C-Terminal HIS (+)" 8
biotype 580 C "C-Terminal HIS (+)" 192
biotype 581 HN "C-Terminal HIS (+)" 10
biotype 582 OXT "C-Terminal HIS (+)" 193
biotype 583 HA "C-Terminal HIS (+)" 12
biotype 584 N "C-Terminal HIS (HD)" 7
biotype 585 CA "C-Terminal HIS (HD)" 8
biotype 586 C "C-Terminal HIS (HD)" 192
biotype 587 HN "C-Terminal HIS (HD)" 10
biotype 588 OXT "C-Terminal HIS (HD)" 193
biotype 589 HA "C-Terminal HIS (HD)" 12
biotype 590 N "C-Terminal HIS (HE)" 7
biotype 591 CA "C-Terminal HIS (HE)" 8
biotype 592 C "C-Terminal HIS (HE)" 192
biotype 593 HN "C-Terminal HIS (HE)" 10
biotype 594 OXT "C-Terminal HIS (HE)" 193
biotype 595 HA "C-Terminal HIS (HE)" 12
biotype 596 N "C-Terminal ASP" 7
biotype 597 CA "C-Terminal ASP" 8
biotype 598 C "C-Terminal ASP" 192
biotype 599 HN "C-Terminal ASP" 10
biotype 600 OXT "C-Terminal ASP" 193
biotype 601 HA "C-Terminal ASP" 12
biotype 602 N "C-Terminal ASN" 7
biotype 603 CA "C-Terminal ASN" 8
biotype 604 C "C-Terminal ASN" 192
biotype 605 HN "C-Terminal ASN" 10
biotype 606 OXT "C-Terminal ASN" 193
biotype 607 HA "C-Terminal ASN" 12
biotype 608 N "C-Terminal GLU" 7
biotype 609 CA "C-Terminal GLU" 8
biotype 610 C "C-Terminal GLU" 192
biotype 611 HN "C-Terminal GLU" 10
biotype 612 OXT "C-Terminal GLU" 193
biotype 613 HA "C-Terminal GLU" 12
biotype 614 N "C-Terminal GLN" 7
biotype 615 CA "C-Terminal GLN" 8
biotype 616 C "C-Terminal GLN" 192
biotype 617 HN "C-Terminal GLN" 10
biotype 618 OXT "C-Terminal GLN" 193
biotype 619 HA "C-Terminal GLN" 12
biotype 620 N "C-Terminal MET" 7
biotype 621 CA "C-Terminal MET" 8
biotype 622 C "C-Terminal MET" 192
biotype 623 HN "C-Terminal MET" 10
biotype 624 OXT "C-Terminal MET" 193
biotype 625 HA "C-Terminal MET" 12
biotype 626 N "C-Terminal LYS" 7
biotype 627 CA "C-Terminal LYS" 8
biotype 628 C "C-Terminal LYS" 192
biotype 629 HN "C-Terminal LYS" 10
biotype 630 OXT "C-Terminal LYS" 193
biotype 631 HA "C-Terminal LYS" 12
biotype 632 N "C-Terminal ARG" 7
biotype 633 CA "C-Terminal ARG" 8
biotype 634 C "C-Terminal ARG" 192
biotype 635 HN "C-Terminal ARG" 10
biotype 636 OXT "C-Terminal ARG" 193
biotype 637 HA "C-Terminal ARG" 12
biotype 638 N "C-Terminal ORN" 999
biotype 639 CA "C-Terminal ORN" 999
biotype 640 C "C-Terminal ORN" 999
biotype 641 HN "C-Terminal ORN" 999
biotype 642 OXT "C-Terminal ORN" 999
biotype 643 HA "C-Terminal ORN" 999
biotype 644 N "C-Terminal AIB" 999
biotype 645 CA "C-Terminal AIB" 999
biotype 646 C "C-Terminal AIB" 999
biotype 647 HN "C-Terminal AIB" 999
biotype 648 OXT "C-Terminal AIB" 999
######################################
## ##
## AMOEBA Polarizable Water Model ##
## ##
######################################
atom 202 39 O "AMOEBA Water O" 8 15.995 2
atom 203 40 H "AMOEBA Water H" 1 1.008 1
vdw 39 3.405 0.1100
vdw 40 2.655 0.0135 0.910
bond 39 40 529.6 0.9572
angle 40 39 40 34.05 108.50
ureybrad 40 39 40 38.25 1.5537
polarize 202 0.837 203
polarize 203 0.496 202
multipole 202 203 -203 -0.51966
0.00000 0.00000 0.14279
0.37928
0.00000 -0.41809
0.00000 0.00000 0.03881
multipole 203 202 203 0.25983
-0.03859 0.00000 -0.05818
-0.03673
0.00000 -0.10739
-0.00203 0.00000 0.14412
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Received on Fri Sep 18 2009 - 13:00:02 PDT
