############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMOEBA-PROTEIN-2004 bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendtype ALLINGER opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 vdwtype BUFFERED-14-7 radiusrule CUBIC-MEAN radiustype R-MIN radiussize DIAMETER epsilonrule HHG dielectric 1.0 polarization MUTUAL vdw-13-scale 0.0 vdw-14-scale 1.0 vdw-15-scale 1.0 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 mpole-15-scale 0.8 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 polar14-intra 0.5 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 14.007 3 atom 2 2 CA "Glycine CA" 6 12.011 4 atom 3 3 C "Glycine C" 6 12.011 3 atom 4 4 HN "Glycine HN" 1 1.008 1 atom 5 5 O "Glycine O" 8 15.999 1 atom 6 6 H "Glycine HA" 1 1.008 1 atom 7 1 N "Alanine N" 7 14.007 3 atom 8 7 CA "Alanine CA" 6 12.011 4 atom 9 3 C "Alanine C" 6 12.011 3 atom 10 4 HN "Alanine HN" 1 1.008 1 atom 11 5 O "Alanine O" 8 15.999 1 atom 12 6 H "Alanine HA" 1 1.008 1 atom 13 8 C "Alanine CB" 6 12.011 4 atom 14 9 H "Alanine HB" 1 1.008 1 atom 15 7 C "Valine CB" 6 12.011 4 atom 16 6 H "Valine HB" 1 1.008 1 atom 17 8 C "Valine CG" 6 12.011 4 atom 18 9 H "Valine HG" 1 1.008 1 atom 19 8 C "Leucine CB" 6 12.011 4 atom 20 9 H "Leucine HB" 1 1.008 1 atom 21 7 C "Leucine CG" 6 12.011 4 atom 22 6 H "Leucine HG" 1 1.008 1 atom 23 8 C "Leucine CD" 6 12.011 4 atom 24 9 H "Leucine HD" 1 1.008 1 atom 25 7 C "Isoleucine CB" 6 12.011 4 atom 26 6 H "Isoleucine HB" 1 1.008 1 atom 27 8 C "Isoleucine CG" 6 12.011 4 atom 28 9 H "Isoleucine HG" 1 1.008 1 atom 29 8 C "Isoleucine CG" 6 12.011 4 atom 30 9 H "Isoleucine HG" 1 1.008 1 atom 31 8 C "Isoleucine CD" 6 12.011 4 atom 32 9 H "Isoleucine HD" 1 1.008 1 atom 33 7 CA "Serine CA" 6 12.011 4 atom 34 8 C "Serine CB" 6 12.011 4 atom 35 9 H "Serine HB" 1 1.008 1 atom 36 10 OH "Serine OG" 8 15.999 2 atom 37 11 HO "Serine HG" 1 1.008 1 atom 38 7 C "Threonine CB" 6 12.011 4 atom 39 6 H "Threonine HB" 1 1.008 1 atom 40 8 C "Threonine CG" 6 12.011 4 atom 41 9 H "Threonine HG" 1 1.008 1 atom 42 10 OH "Threonine O" 8 15.999 2 atom 43 11 HO "Threonine H" 1 1.008 1 atom 44 7 CA "Cysteine CA" 6 12.011 4 atom 45 8 C "Cysteine CB" 6 12.011 4 atom 46 9 H "Cysteine HB" 1 1.008 1 atom 47 12 SH "Cysteine SG" 16 32.066 2 atom 48 13 HS "Cysteine HG" 1 1.008 1 atom 49 12 SS "Cystine SG" 16 32.066 2 atom 50 14 N "Proline N" 7 14.007 3 atom 51 7 CA "Proline CA" 6 12.011 4 atom 52 3 C "Proline C" 6 12.011 3 atom 53 5 O "Proline O" 8 15.999 1 atom 54 6 H "Proline HA" 1 1.008 1 atom 55 15 C "Proline CB" 6 12.011 4 atom 56 9 H "Proline HB" 1 1.008 1 atom 57 15 C "Proline CG" 6 12.011 4 atom 58 9 H "Proline HG" 1 1.008 1 atom 59 15 C "Proline CD" 6 12.011 4 atom 60 6 H "Proline HD" 1 1.008 1 atom 61 8 C "Phenylalanine CB" 6 12.011 4 atom 62 9 H "Phenylalanine HB" 1 1.008 1 atom 63 16 C "Phenylalanine CG" 6 12.011 3 atom 64 16 C "Phenylalanine CD" 6 12.011 3 atom 65 17 H "Phenylalanine HD" 1 1.008 1 atom 66 16 C "Phenylalanine CE" 6 12.011 3 atom 67 17 H "Phenylalanine HE" 1 1.008 1 atom 68 16 C "Phenylalanine CZ" 6 12.011 3 atom 69 17 H "Phenylalanine HZ" 1 1.008 1 atom 70 8 C "Tyrosine CB" 6 12.011 4 atom 71 9 H "Tyrosine HB" 1 1.008 1 atom 72 16 C "Tyrosine CG" 6 12.011 3 atom 73 16 C "Tyrosine CD" 6 12.011 3 atom 74 17 H "Tyrosine HD" 1 1.008 1 atom 75 16 C "Tyrosine CE" 6 12.011 3 atom 76 17 H "Tyrosine HE" 1 1.008 1 atom 77 16 C "Tyrosine CZ" 6 12.011 3 atom 78 18 OH "Tyrosine OH" 8 15.999 2 atom 79 19 HO "Tyrosine HH" 1 1.008 1 atom 80 8 C "Tryptophan CB" 6 12.011 4 atom 81 9 H "Tryptophan HB" 1 1.008 1 atom 82 20 C "Tryptophan CG" 6 12.011 3 atom 83 20 C "Tryptophan CD1" 6 12.011 3 atom 84 21 H "Tryptophan HD1" 1 1.008 1 atom 85 20 C "Tryptophan CD2" 6 12.011 3 atom 86 22 N "Tryptophan NE1" 7 14.007 3 atom 87 23 HN "Tryptophan HE1" 1 1.008 1 atom 88 20 C "Tryptophan CE2" 6 12.011 3 atom 89 20 C "Tryptophan CE3" 6 12.011 3 atom 90 21 H "Tryptophan HE3" 1 1.008 1 atom 91 20 C "Tryptophan CZ2" 6 12.011 3 atom 92 21 H "Tryptophan HZ2" 1 1.008 1 atom 93 20 C "Tryptophan CZ3" 6 12.011 3 atom 94 21 H "Tryptophan HZ3" 1 1.008 1 atom 95 20 C "Tryptophan CH2" 6 12.011 3 atom 96 21 H "Tryptophan HH2" 1 1.008 1 atom 97 8 C "Histidine(+) CB" 6 12.011 4 atom 98 9 H "Histidine(+) HB" 1 1.008 1 atom 99 24 C "Histidine(+) CG" 6 12.011 3 atom 100 22 N "Histidine(+) ND1" 7 14.007 3 atom 101 23 HN "Histidine(+) HD1" 1 1.008 1 atom 102 24 C "Histidine(+) CD2" 6 12.011 3 atom 103 25 H "Histidine(+) HD2" 1 1.008 1 atom 104 26 C "Histidine(+) CE1" 6 12.011 3 atom 105 25 H "Histidine(+) HE1" 1 1.008 1 atom 106 22 N "Histidine(+) NE2" 7 14.007 3 atom 107 23 HN "Histidine(+) HE2" 1 1.008 1 atom 108 8 C "Histidine/HID CB" 6 12.011 4 atom 109 9 H "Histidine/HID HB" 1 1.008 1 atom 110 24 C "Histidine/HID CG" 6 12.011 3 atom 111 22 N "Histidine/HID ND1" 7 14.007 3 atom 112 23 HN "Histidine/HID HD1" 1 1.008 1 atom 113 24 C "Histidine/HID CD2" 6 12.011 3 atom 114 25 H "Histidine/HID HD2" 1 1.008 1 atom 115 26 C "Histidine/HID CE1" 6 12.011 3 atom 116 25 H "Histidine/HID HE1" 1 1.008 1 atom 117 27 N "Histidine/HID NE2" 7 14.007 2 atom 118 8 C "Histidine/HIE CB" 6 12.011 4 atom 119 9 H "Histidine/HIE HB" 1 1.008 1 atom 120 24 C "Histidine/HIE CG" 6 12.011 3 atom 121 27 N "Histidine/HIE ND1" 7 14.007 2 atom 122 24 C "Histidine/HIE CD2" 6 12.011 3 atom 123 25 H "Histidine/HIE HD2" 1 1.008 1 atom 124 26 C "Histidine/HIE CE1" 6 12.011 3 atom 125 25 H "Histidine/HIE HE1" 1 1.008 1 atom 126 22 N "Histidine/HIE NE2" 7 14.007 3 atom 127 23 HN "Histidine/HIE HE2" 1 1.008 1 atom 128 8 C "Aspartate CB" 6 12.011 4 atom 129 9 H "Aspartate HB" 1 1.008 1 atom 130 28 C "Aspartate CG" 6 12.011 3 atom 131 29 O "Aspartate OG" 8 15.999 1 atom 132 8 C "Aspartic Acid CB" 6 12.011 4 atom 133 9 H "Aspartic Acid HB" 1 1.008 1 atom 134 28 C "Aspartic Acid CG" 6 12.011 3 atom 135 30 O "Aspartic Acid OG" 8 15.999 1 atom 136 31 OH "Aspartic Acid OH" 8 15.999 2 atom 137 32 HO "Aspartic Acid HO" 1 1.008 1 atom 138 8 C "Asparagine CB" 6 12.011 4 atom 139 9 H "Asparagine HB" 1 1.008 1 atom 140 3 C "Asparagine CG" 6 12.011 3 atom 141 5 O "Asparagine OD1" 8 15.999 1 atom 142 1 N "Asparagine ND2" 7 14.007 3 atom 143 4 HN "Asparagine HD2" 1 1.008 1 atom 144 8 C "Glutamate CB" 6 12.011 4 atom 145 9 H "Glutamate HB" 1 1.008 1 atom 146 8 C "Glutamate CG" 6 12.011 4 atom 147 9 H "Glutamate HG" 1 1.008 1 atom 148 28 C "Glutamate CD" 6 12.011 3 atom 149 29 O "Glutamate OD" 8 15.999 1 atom 150 8 C "Glutamine CB" 6 12.011 4 atom 151 9 H "Glutamine HB" 1 1.008 1 atom 152 8 C "Methionine CB" 6 12.011 4 atom 153 9 H "Methionine HB" 1 1.008 1 atom 154 8 C "Methionine CG" 6 12.011 4 atom 155 9 H "Methionine HG" 1 1.008 1 atom 156 12 S "Methionine SD" 16 32.066 2 atom 157 8 C "Methionine CE" 6 12.011 4 atom 158 9 H "Methionine HE" 1 1.008 1 atom 159 8 C "Lysine CB" 6 12.011 4 atom 160 9 H "Lysine HB" 1 1.008 1 atom 161 8 C "Lysine CG" 6 12.011 4 atom 162 9 H "Lysine HG" 1 1.008 1 atom 163 8 C "Lysine CD" 6 12.011 4 atom 164 9 H "Lysine HD" 1 1.008 1 atom 165 8 C "Lysine CE" 6 12.011 4 atom 166 9 H "Lysine HE" 1 1.008 1 atom 167 33 N "Lysine NZ" 7 14.007 4 atom 168 34 HN "Lysine HN" 1 1.008 1 atom 169 8 C "Arginine CB" 6 12.011 4 atom 170 9 H "Arginine HB" 1 1.008 1 atom 171 8 C "Arginine CG" 6 12.011 4 atom 172 9 H "Arginine HG" 1 1.008 1 atom 173 8 C "Arginine CD" 6 12.011 4 atom 174 9 H "Arginine HD" 1 1.008 1 atom 175 1 N "Arginine NE" 7 14.007 3 atom 176 4 HN "Arginine HE" 1 1.008 1 atom 177 35 C "Arginine CZ" 6 12.011 3 atom 178 1 N "Arginine NH" 7 14.007 3 atom 179 4 HN "Arginine HH" 1 1.008 1 atom 180 36 C "Acetyl Cap CH3" 6 12.011 4 atom 181 6 H "Acetyl Cap H3C" 1 1.008 1 atom 182 3 C "Acetyl Cap C" 6 12.011 3 atom 183 5 O "Acetyl Cap O" 8 15.999 1 atom 184 1 N "Amide Cap NH2" 7 14.007 3 atom 185 4 HN "Amide Cap H2N" 1 1.008 1 atom 186 1 N "N-MeAmide Cap N" 7 14.007 3 atom 187 4 HN "N-MeAmide Cap HN" 1 1.008 1 atom 188 36 C "N-MeAmide Cap CH3" 6 12.011 4 atom 189 6 H "N-MeAmide Cap H3C" 1 1.008 1 atom 190 37 N "N-Terminal NH3+" 7 14.007 4 atom 191 38 H "N-Terminal H3N+" 1 1.008 1 atom 192 28 C "C-Terminal COO-" 6 12.011 3 atom 193 29 O "C-Terminal COO-" 8 15.999 1 atom 194 37 N "N-Terminal PRO NH2+" 7 14.007 4 atom 195 38 HN "N-Terminal PRO H2N+" 1 1.008 1 atom 196 7 CA "N-Terminal PRO CA" 6 12.011 4 atom 197 3 C "N-Terminal PRO C" 6 12.011 3 atom 198 5 O "N-Terminal PRO O" 8 15.999 1 atom 199 6 H "N-Terminal PRO HA" 1 1.008 1 atom 200 15 C "N-Terminal PRO CD" 6 12.011 4 atom 201 6 H "N-Terminal PRO HD" 1 1.008 1 atom 202 39 O "AMOEBA Water O" 8 15.999 2 atom 203 40 H "AMOEBA Water H" 1 1.008 1 atom 204 41 Li+ "Lithium Ion Li+" 3 6.941 0 atom 205 42 Na+ "Sodium Ion Na+" 11 22.990 0 atom 206 43 K+ "Potassium Ion K+" 19 39.098 0 atom 207 44 Rb+ "Rubidium Ion Rb+" 37 85.468 0 atom 208 45 Cs+ "Cesium Ion Cs+" 55 132.905 0 atom 209 46 Be+ "Beryllium Ion Be+2" 4 9.012 0 atom 210 47 Mg+ "Magnesium Ion Mg+2" 12 24.305 0 atom 211 48 Ca+ "Calcium Ion Ca+2" 20 40.078 0 atom 212 49 Cl- "Chloride Ion Cl-" 17 35.453 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.7100 0.1100 vdw 2 3.8200 0.1010 vdw 3 3.8200 0.1060 vdw 4 2.5900 0.0220 0.900 vdw 5 3.3000 0.1120 vdw 6 2.9400 0.0260 0.910 vdw 7 3.6500 0.1010 vdw 8 3.8200 0.1010 vdw 9 2.9800 0.0240 0.920 vdw 10 3.4050 0.1100 vdw 11 2.6550 0.0135 0.910 vdw 12 3.9100 0.3850 vdw 13 3.0000 0.0265 0.980 vdw 14 3.7100 0.1100 vdw 15 3.8200 0.1010 vdw 16 3.8000 0.0890 vdw 17 2.9800 0.0260 0.920 vdw 18 3.4050 0.1100 vdw 19 2.6550 0.0135 0.910 vdw 20 3.8000 0.1010 vdw 21 2.9800 0.0260 0.920 vdw 22 3.7100 0.1100 vdw 23 2.5900 0.0220 0.900 vdw 24 3.8000 0.1010 vdw 25 2.9800 0.0260 0.920 vdw 26 3.8000 0.1010 vdw 27 3.7100 0.1100 vdw 28 3.8200 0.1060 vdw 29 3.4500 0.1120 vdw 30 3.3000 0.1120 vdw 31 3.4050 0.1100 vdw 32 2.6550 0.0150 0.910 vdw 33 3.8100 0.1050 vdw 34 2.7000 0.0200 0.910 vdw 35 3.6500 0.1010 vdw 36 3.8200 0.1010 vdw 37 3.7600 0.1050 vdw 38 2.7000 0.0200 0.910 vdw 39 3.4050 0.1100 vdw 40 2.6550 0.0135 0.910 vdw 41 2.3800 0.0800 vdw 42 3.0200 0.2600 vdw 43 3.7100 0.3500 vdw 44 4.1400 0.4400 vdw 45 4.3700 0.5300 vdw 46 1.8800 0.0910 vdw 47 2.5500 0.8500 vdw 48 3.1300 1.6000 vdw 49 4.1300 0.3400 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 375.00 1.4370 bond 1 3 482.00 1.3450 bond 1 4 487.00 1.0280 bond 1 7 375.00 1.4370 bond 1 8 374.80 1.4460 bond 1 35 491.40 1.3250 bond 1 36 375.00 1.4370 bond 2 3 345.00 1.5090 bond 2 6 341.00 1.1120 bond 2 28 345.00 1.5090 bond 2 37 381.30 1.4480 bond 3 5 662.00 1.2255 bond 3 7 345.00 1.5090 bond 3 8 345.00 1.5090 bond 3 14 482.00 1.3450 bond 3 36 345.00 1.5090 bond 6 7 341.00 1.1120 bond 6 15 341.00 1.1120 bond 6 36 341.00 1.1120 bond 7 7 323.00 1.5250 bond 7 8 323.00 1.5250 bond 7 10 410.00 1.4130 bond 7 14 375.00 1.4370 bond 7 15 323.00 1.5250 bond 7 28 345.00 1.5090 bond 7 37 381.30 1.4480 bond 8 8 323.00 1.5250 bond 8 9 341.00 1.1120 bond 8 10 410.00 1.4130 bond 8 12 215.80 1.8050 bond 8 16 453.20 1.4990 bond 8 20 345.00 1.5090 bond 8 24 453.20 1.4930 bond 8 28 345.00 1.5090 bond 8 33 381.30 1.4480 bond 9 15 341.00 1.1120 bond 10 11 548.90 0.9470 bond 12 12 188.50 2.0190 bond 12 13 278.40 1.3420 bond 14 15 375.00 1.4370 bond 15 15 323.00 1.5247 bond 15 37 381.30 1.4480 bond 16 16 471.90 1.3887 bond 16 17 370.50 1.1000 bond 16 18 431.60 1.3550 bond 18 19 548.90 0.9470 bond 20 20 471.90 1.3887 bond 20 21 370.50 1.1010 bond 20 22 653.90 1.3550 bond 22 23 467.60 1.0300 bond 22 24 653.90 1.3730 bond 22 26 653.90 1.3520 bond 24 24 539.60 1.3710 bond 24 25 370.50 1.0810 bond 24 27 670.00 1.3740 bond 25 26 370.50 1.0810 bond 26 27 670.00 1.3270 bond 28 29 705.00 1.2553 bond 28 30 705.00 1.2255 bond 28 31 431.60 1.3498 bond 31 32 514.40 0.9737 bond 33 34 461.90 1.0150 bond 37 38 461.90 1.0150 bond 39 40 529.60 0.9572 ################################ ## ## ## 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 0.00 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 angle 40 39 40 34.05 108.50 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### strbnd 2 1 3 7.20 7.20 strbnd 2 1 4 4.30 4.30 strbnd 3 1 4 4.30 4.30 strbnd 3 1 7 7.20 7.20 strbnd 3 1 36 7.20 7.20 strbnd 4 1 7 4.30 4.30 strbnd 4 1 8 4.30 4.30 strbnd 4 1 35 4.30 4.30 strbnd 4 1 36 4.30 4.30 strbnd 8 1 35 7.20 7.20 strbnd 1 2 3 18.70 18.70 strbnd 1 2 6 11.50 11.50 strbnd 1 2 28 18.70 18.70 strbnd 3 2 6 11.50 11.50 strbnd 3 2 37 18.70 18.70 strbnd 6 2 28 11.50 11.50 strbnd 6 2 37 11.50 11.50 strbnd 1 3 2 18.70 18.70 strbnd 1 3 5 18.70 18.70 strbnd 1 3 7 18.70 18.70 strbnd 1 3 8 18.70 18.70 strbnd 1 3 36 18.70 18.70 strbnd 2 3 5 18.70 18.70 strbnd 2 3 14 18.70 18.70 strbnd 5 3 7 18.70 18.70 strbnd 5 3 8 18.70 18.70 strbnd 5 3 14 18.70 18.70 strbnd 5 3 36 18.70 18.70 strbnd 7 3 14 18.70 18.70 strbnd 14 3 36 18.70 18.70 strbnd 1 7 3 18.70 18.70 strbnd 1 7 6 11.50 11.50 strbnd 1 7 7 18.70 18.70 strbnd 1 7 8 18.70 18.70 strbnd 1 7 28 18.70 18.70 strbnd 3 7 6 11.50 11.50 strbnd 3 7 7 18.70 18.70 strbnd 3 7 8 18.70 18.70 strbnd 3 7 14 18.70 18.70 strbnd 3 7 15 18.70 18.70 strbnd 3 7 37 18.70 18.70 strbnd 6 7 7 11.50 11.50 strbnd 6 7 8 11.50 11.50 strbnd 6 7 10 11.50 11.50 strbnd 6 7 14 11.50 11.50 strbnd 6 7 15 11.50 11.50 strbnd 6 7 28 11.50 11.50 strbnd 6 7 37 11.50 11.50 strbnd 7 7 8 18.70 18.70 strbnd 7 7 10 18.70 18.70 strbnd 7 7 28 18.70 18.70 strbnd 7 7 37 18.70 18.70 strbnd 8 7 8 18.70 18.70 strbnd 8 7 10 18.70 18.70 strbnd 8 7 28 18.70 18.70 strbnd 8 7 37 18.70 18.70 strbnd 14 7 15 18.70 18.70 strbnd 14 7 28 18.70 18.70 strbnd 15 7 28 18.70 18.70 strbnd 15 7 37 18.70 18.70 strbnd 1 8 8 18.70 18.70 strbnd 1 8 9 11.50 11.50 strbnd 3 8 7 18.70 18.70 strbnd 3 8 8 18.70 18.70 strbnd 3 8 9 11.50 11.50 strbnd 7 8 7 18.70 18.70 strbnd 7 8 8 18.70 18.70 strbnd 7 8 9 11.50 11.50 strbnd 7 8 10 18.70 18.70 strbnd 7 8 12 18.70 18.70 strbnd 7 8 16 18.70 18.70 strbnd 7 8 20 18.70 18.70 strbnd 7 8 24 18.70 18.70 strbnd 7 8 28 18.70 18.70 strbnd 8 8 8 18.70 18.70 strbnd 8 8 9 11.50 11.50 strbnd 8 8 12 18.70 18.70 strbnd 8 8 28 18.70 18.70 strbnd 8 8 33 18.70 18.70 strbnd 9 8 10 11.50 11.50 strbnd 9 8 12 11.50 11.50 strbnd 9 8 16 11.50 11.50 strbnd 9 8 20 11.50 11.50 strbnd 9 8 24 11.50 11.50 strbnd 9 8 28 11.50 11.50 strbnd 9 8 33 11.50 11.50 strbnd 7 10 11 12.95 12.95 strbnd 8 10 11 12.95 12.95 strbnd 8 12 8 -5.75 -5.75 strbnd 8 12 12 -5.75 -5.75 strbnd 8 12 13 1.45 1.45 strbnd 3 14 7 7.20 7.20 strbnd 3 14 15 7.20 7.20 strbnd 7 14 15 7.20 7.20 strbnd 6 15 14 11.50 11.50 strbnd 6 15 15 11.50 11.50 strbnd 6 15 37 11.50 11.50 strbnd 7 15 9 11.50 11.50 strbnd 7 15 15 18.70 18.70 strbnd 9 15 15 11.50 11.50 strbnd 14 15 15 18.70 18.70 strbnd 15 15 15 18.70 18.70 strbnd 15 15 37 18.70 18.70 strbnd 8 16 16 18.70 18.70 strbnd 16 16 16 18.70 18.70 strbnd 16 16 17 11.50 11.50 strbnd 16 16 18 18.70 18.70 strbnd 16 18 19 12.95 12.95 strbnd 8 20 20 18.70 18.70 strbnd 20 20 20 18.70 18.70 strbnd 20 20 21 11.50 11.50 strbnd 20 20 22 18.70 18.70 strbnd 21 20 22 11.50 11.50 strbnd 20 22 20 14.40 14.40 strbnd 20 22 23 4.30 4.30 strbnd 23 22 24 4.30 4.30 strbnd 23 22 26 4.30 4.30 strbnd 24 22 26 14.40 14.40 strbnd 8 24 22 18.70 18.70 strbnd 8 24 24 18.70 18.70 strbnd 8 24 27 18.70 18.70 strbnd 22 24 24 18.70 18.70 strbnd 22 24 27 18.70 18.70 strbnd 22 24 25 11.50 11.50 strbnd 24 24 25 11.50 11.50 strbnd 24 24 27 18.70 18.70 strbnd 25 24 27 11.50 11.50 strbnd 22 26 22 18.70 18.70 strbnd 22 26 25 11.50 11.50 strbnd 22 26 27 18.70 18.70 strbnd 25 26 27 11.50 11.50 strbnd 24 27 26 14.40 14.40 strbnd 2 28 29 18.70 18.70 strbnd 7 28 29 18.70 18.70 strbnd 8 28 29 18.70 18.70 strbnd 8 28 30 18.70 18.70 strbnd 8 28 31 18.70 18.70 strbnd 29 28 29 18.70 18.70 strbnd 30 28 31 18.70 18.70 strbnd 8 33 34 4.30 4.30 strbnd 1 35 1 18.70 18.70 strbnd 1 36 6 11.50 11.50 strbnd 3 36 6 11.50 11.50 strbnd 2 37 38 4.30 4.30 strbnd 7 37 15 7.20 7.20 strbnd 7 37 38 4.30 4.30 strbnd 15 37 38 4.30 4.30 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 40 39 40 38.25 1.5537 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 2 1 0 0 41.70 opbend 3 1 0 0 70.50 opbend 4 1 0 0 12.90 opbend 7 1 0 0 41.70 opbend 8 1 0 0 0.70 opbend 35 1 0 0 3.60 opbend 36 1 0 0 41.70 opbend 1 3 0 0 107.90 opbend 2 3 0 0 49.60 opbend 5 3 0 0 54.00 opbend 7 3 0 0 49.60 opbend 8 3 0 0 20.90 opbend 14 3 0 0 49.60 opbend 36 3 0 0 49.60 opbend 3 14 0 0 14.40 opbend 7 14 0 0 14.40 opbend 15 14 0 0 14.40 opbend 36 14 0 0 14.40 opbend 8 16 0 0 14.40 opbend 16 16 0 0 14.40 opbend 17 16 0 0 15.10 opbend 18 16 0 0 14.40 opbend 8 20 0 0 14.40 opbend 20 20 0 0 14.40 opbend 21 20 0 0 15.10 opbend 22 20 0 0 14.40 opbend 20 22 0 0 34.50 opbend 23 22 0 0 12.90 opbend 24 22 0 0 15.10 opbend 26 22 0 0 15.10 opbend 8 24 0 0 14.40 opbend 22 24 0 0 14.40 opbend 24 24 0 0 14.40 opbend 25 24 0 0 14.40 opbend 27 24 0 0 14.40 opbend 22 26 0 0 14.40 opbend 25 26 0 0 14.40 opbend 27 26 0 0 14.40 opbend 2 28 0 0 121.60 opbend 7 28 0 0 121.60 opbend 8 28 0 0 121.60 opbend 29 28 0 0 118.70 opbend 30 28 0 0 118.70 opbend 31 28 0 0 122.30 opbend 1 35 0 0 1.40 ############################ ## ## ## 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 37 2 3 14 -0.397 0.0 1 2.196 180.0 2 -0.371 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 -180.0 -180.0 0.00000 -165.0 -180.0 -0.15918 -150.0 -180.0 -0.46924 -135.0 -180.0 -0.94887 -120.0 -180.0 -1.41919 -105.0 -180.0 -1.89608 -90.0 -180.0 -2.35024 -75.0 -180.0 -2.81648 -60.0 -180.0 -3.17758 -45.0 -180.0 -2.91092 -30.0 -180.0 -1.84916 -15.0 -180.0 -0.61868 0.0 -180.0 1.44957 15.0 -180.0 -0.61868 30.0 -180.0 -1.84916 45.0 -180.0 -2.91092 60.0 -180.0 -3.17758 75.0 -180.0 -2.81793 90.0 -180.0 -2.34954 105.0 -180.0 -1.91578 120.0 -180.0 -1.41919 135.0 -180.0 -0.94887 150.0 -180.0 -0.46924 165.0 -180.0 -0.15918 180.0 -180.0 0.00000 -180.0 -165.0 -0.03043 -165.0 -165.0 -0.40282 -150.0 -165.0 -0.84288 -135.0 -165.0 -1.22723 -120.0 -165.0 -1.58634 -105.0 -165.0 -1.98317 -90.0 -165.0 -2.46682 -75.0 -165.0 -2.96238 -60.0 -165.0 -3.27921 -45.0 -165.0 -2.85897 -30.0 -165.0 -1.66034 -15.0 -165.0 0.28654 0.0 -165.0 0.47583 15.0 -165.0 -0.59328 30.0 -165.0 -1.85441 45.0 -165.0 -2.72832 60.0 -165.0 -2.82977 75.0 -165.0 -2.43750 90.0 -165.0 -1.97978 105.0 -165.0 -1.47132 120.0 -165.0 -0.94989 135.0 -165.0 -0.44166 150.0 -165.0 -0.04055 165.0 -165.0 0.10146 180.0 -165.0 -0.03043 -180.0 -150.0 -0.05487 -165.0 -150.0 -0.49639 -150.0 -150.0 -0.83418 -135.0 -150.0 -1.02443 -120.0 -150.0 -1.24614 -105.0 -150.0 -1.65671 -90.0 -150.0 -2.17397 -75.0 -150.0 -2.73078 -60.0 -150.0 -2.95919 -45.0 -150.0 -2.36553 -30.0 -150.0 -0.65594 -15.0 -150.0 1.60921 0.0 -150.0 0.68197 15.0 -150.0 -0.47503 30.0 -150.0 -1.60792 45.0 -150.0 -2.28172 60.0 -150.0 -2.27657 75.0 -150.0 -1.84368 90.0 -150.0 -1.32072 105.0 -150.0 -0.79693 120.0 -150.0 -0.27502 135.0 -150.0 0.15792 150.0 -150.0 0.37394 165.0 -150.0 0.30007 180.0 -150.0 -0.05487 -180.0 -135.0 0.22137 -165.0 -135.0 -0.11507 -150.0 -135.0 -0.25069 -135.0 -135.0 -0.25120 -120.0 -135.0 -0.45372 -105.0 -135.0 -0.91494 -90.0 -135.0 -1.48283 -75.0 -135.0 -1.97985 -60.0 -135.0 -1.99291 -45.0 -135.0 -0.87317 -30.0 -135.0 2.15102 -15.0 -135.0 2.08125 0.0 -135.0 1.01469 15.0 -135.0 -0.13409 30.0 -135.0 -1.08446 45.0 -135.0 -1.57764 60.0 -135.0 -1.54005 75.0 -135.0 -1.11846 90.0 -135.0 -0.54882 105.0 -135.0 -0.14353 120.0 -135.0 0.35059 135.0 -135.0 0.78961 150.0 -135.0 0.82176 165.0 -135.0 0.59900 180.0 -135.0 0.22137 -180.0 -120.0 0.76282 -165.0 -120.0 0.65049 -150.0 -120.0 0.73226 -135.0 -120.0 0.80302 -120.0 -120.0 0.46767 -105.0 -120.0 -0.17578 -90.0 -120.0 -0.55868 -75.0 -120.0 -0.87022 -60.0 -120.0 -0.44624 -45.0 -120.0 1.42775 -30.0 -120.0 3.49117 -15.0 -120.0 2.47433 0.0 -120.0 1.40660 15.0 -120.0 0.51132 30.0 -120.0 -0.07964 45.0 -120.0 -0.49787 60.0 -120.0 -0.64487 75.0 -120.0 -0.35755 90.0 -120.0 0.18803 105.0 -120.0 0.54550 120.0 -120.0 0.97289 135.0 -120.0 1.16949 150.0 -120.0 1.15910 165.0 -120.0 1.05012 180.0 -120.0 0.76282 -180.0 -105.0 1.42827 -165.0 -105.0 1.50406 -150.0 -105.0 1.72284 -135.0 -105.0 1.64917 -120.0 -105.0 1.03764 -105.0 -105.0 0.56475 -90.0 -105.0 0.20084 -75.0 -105.0 0.20821 -60.0 -105.0 1.22814 -45.0 -105.0 2.98189 -30.0 -105.0 3.57647 -15.0 -105.0 2.65211 0.0 -105.0 1.95317 15.0 -105.0 1.65224 30.0 -105.0 1.43567 45.0 -105.0 0.92486 60.0 -105.0 0.55065 75.0 -105.0 0.46027 90.0 -105.0 0.60470 105.0 -105.0 1.02077 120.0 -105.0 1.33189 135.0 -105.0 1.51499 150.0 -105.0 1.50886 165.0 -105.0 1.53133 180.0 -105.0 1.42827 -180.0 -90.0 1.90401 -165.0 -90.0 2.03939 -150.0 -90.0 2.29924 -135.0 -90.0 1.79055 -120.0 -90.0 1.35280 -105.0 -90.0 1.02391 -90.0 -90.0 0.90562 -75.0 -90.0 1.23397 -60.0 -90.0 2.45075 -45.0 -90.0 3.45522 -30.0 -90.0 3.09983 -15.0 -90.0 2.62493 0.0 -90.0 2.65047 15.0 -90.0 3.09474 30.0 -90.0 2.79428 45.0 -90.0 2.15793 60.0 -90.0 1.57482 75.0 -90.0 1.33310 90.0 -90.0 1.13012 105.0 -90.0 1.17449 120.0 -90.0 1.41199 135.0 -90.0 1.62671 150.0 -90.0 1.81755 165.0 -90.0 1.82118 180.0 -90.0 1.90401 -180.0 -75.0 1.80621 -165.0 -75.0 2.08080 -150.0 -75.0 2.03556 -135.0 -75.0 1.68691 -120.0 -75.0 1.29208 -105.0 -75.0 1.22509 -90.0 -75.0 1.43311 -75.0 -75.0 2.16375 -60.0 -75.0 2.17320 -45.0 -75.0 2.21268 -30.0 -75.0 2.13049 -15.0 -75.0 2.40205 0.0 -75.0 3.24329 15.0 -75.0 4.06613 30.0 -75.0 3.57523 45.0 -75.0 2.86443 60.0 -75.0 2.31976 75.0 -75.0 1.66472 90.0 -75.0 1.27852 105.0 -75.0 1.09103 120.0 -75.0 1.36656 135.0 -75.0 1.53314 150.0 -75.0 1.59747 165.0 -75.0 1.64225 180.0 -75.0 1.80621 -180.0 -60.0 0.94133 -165.0 -60.0 1.07716 -150.0 -60.0 1.06365 -135.0 -60.0 0.96211 -120.0 -60.0 0.94411 -105.0 -60.0 1.25994 -90.0 -60.0 0.79628 -75.0 -60.0 0.57562 -60.0 -60.0 0.56577 -45.0 -60.0 0.74572 -30.0 -60.0 1.24745 -15.0 -60.0 2.21612 0.0 -60.0 3.54214 15.0 -60.0 3.78367 30.0 -60.0 3.40120 45.0 -60.0 2.89718 60.0 -60.0 1.94715 75.0 -60.0 1.36042 90.0 -60.0 0.79250 105.0 -60.0 0.57769 120.0 -60.0 0.77935 135.0 -60.0 0.79351 150.0 -60.0 0.75367 165.0 -60.0 0.78581 180.0 -60.0 0.94133 -180.0 -45.0 -0.67275 -165.0 -45.0 -0.59212 -150.0 -45.0 -0.42200 -135.0 -45.0 -0.01106 -120.0 -45.0 -0.51470 -105.0 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-150.0 60.0 -0.84754 -135.0 60.0 -0.84965 -120.0 60.0 -0.89324 -105.0 60.0 -1.04409 -90.0 60.0 -0.53728 -75.0 60.0 0.06649 -60.0 60.0 0.61637 -45.0 60.0 0.97960 -30.0 60.0 1.21765 -15.0 60.0 1.25138 0.0 60.0 0.90835 15.0 60.0 -0.26395 30.0 60.0 -0.83237 45.0 60.0 -0.89968 60.0 60.0 -0.82233 75.0 60.0 -0.78250 90.0 60.0 -0.73998 105.0 60.0 -0.55838 120.0 60.0 -0.89752 135.0 60.0 -1.66307 150.0 60.0 -1.50829 165.0 60.0 -1.12821 180.0 60.0 -0.94865 -180.0 75.0 0.08200 -165.0 75.0 0.05302 -150.0 75.0 0.01351 -135.0 75.0 -0.13563 -120.0 75.0 -0.33244 -105.0 75.0 -0.39893 -90.0 75.0 0.00000 -75.0 75.0 0.63907 -60.0 75.0 1.22291 -45.0 75.0 1.36484 -30.0 75.0 1.58462 -15.0 75.0 1.66036 0.0 75.0 0.56087 15.0 75.0 -0.10726 30.0 75.0 0.03584 45.0 75.0 0.62362 60.0 75.0 0.90726 75.0 75.0 0.89996 90.0 75.0 0.86338 105.0 75.0 0.40499 120.0 75.0 -0.39516 135.0 75.0 -0.49855 150.0 75.0 -0.03646 165.0 75.0 0.16891 180.0 75.0 0.08200 -180.0 90.0 0.32557 -165.0 90.0 0.32645 -150.0 90.0 0.29336 -135.0 90.0 0.15977 -120.0 90.0 0.00819 -105.0 90.0 -0.07508 -90.0 90.0 0.12458 -75.0 90.0 0.58555 -60.0 90.0 0.83935 -45.0 90.0 0.99477 -30.0 90.0 1.08297 -15.0 90.0 0.80816 0.0 90.0 0.15225 15.0 90.0 0.20873 30.0 90.0 1.08505 45.0 90.0 1.99650 60.0 90.0 2.16868 75.0 90.0 1.69212 90.0 90.0 1.05631 105.0 90.0 0.36941 120.0 90.0 -0.01904 135.0 90.0 0.17569 150.0 90.0 0.50538 165.0 90.0 0.52131 180.0 90.0 0.32557 -180.0 105.0 0.03400 -165.0 105.0 0.19485 -150.0 105.0 -0.14537 -135.0 105.0 0.14883 -120.0 105.0 0.05410 -105.0 105.0 0.01490 -90.0 105.0 0.00315 -75.0 105.0 -0.07441 -60.0 105.0 -0.08011 -45.0 105.0 -0.14007 -30.0 105.0 -0.19269 -15.0 105.0 -0.42579 0.0 105.0 -0.41245 15.0 105.0 0.32238 30.0 105.0 1.59977 45.0 105.0 1.96406 60.0 105.0 1.27150 75.0 105.0 0.95790 90.0 105.0 0.56747 105.0 105.0 0.10246 120.0 105.0 -0.08986 135.0 105.0 0.08824 150.0 105.0 0.13820 165.0 105.0 0.03295 180.0 105.0 0.03400 -180.0 120.0 -0.52251 -165.0 120.0 -0.20994 -150.0 120.0 -0.05512 -135.0 120.0 -0.13466 -120.0 120.0 -0.26595 -105.0 120.0 -0.36822 -90.0 120.0 -0.49395 -75.0 120.0 -0.76340 -60.0 120.0 -1.07554 -45.0 120.0 -1.33794 -30.0 120.0 -1.51123 -15.0 120.0 -1.45599 0.0 120.0 -0.92213 15.0 120.0 0.09268 30.0 120.0 1.44313 45.0 120.0 0.51402 60.0 120.0 -0.07381 75.0 120.0 0.00506 90.0 120.0 -0.12455 105.0 120.0 -0.49202 120.0 120.0 -0.72205 135.0 120.0 -0.79880 150.0 120.0 -0.87041 165.0 120.0 -0.79265 180.0 120.0 -0.52251 -180.0 135.0 -1.02882 -165.0 135.0 -0.65177 -150.0 135.0 -0.56074 -135.0 135.0 -0.71202 -120.0 135.0 -0.94104 -105.0 135.0 -1.12185 -90.0 135.0 -1.26606 -75.0 135.0 -1.54884 -60.0 135.0 -1.92530 -45.0 135.0 -2.30228 -30.0 135.0 -2.44135 -15.0 135.0 -2.13523 0.0 135.0 -1.44080 15.0 135.0 -0.46571 30.0 135.0 0.38111 45.0 135.0 -1.55691 60.0 135.0 -1.35419 75.0 135.0 -0.90758 90.0 135.0 -0.90152 105.0 135.0 -1.25345 120.0 135.0 -1.68612 135.0 135.0 -2.02075 150.0 135.0 -1.98551 165.0 135.0 -1.60806 180.0 135.0 -1.02882 -180.0 150.0 -1.40265 -165.0 150.0 -1.08685 -150.0 150.0 -1.14225 -135.0 150.0 -1.44392 -120.0 150.0 -1.79431 -105.0 150.0 -1.98737 -90.0 150.0 -2.09728 -75.0 150.0 -2.30285 -60.0 150.0 -2.64023 -45.0 150.0 -2.99514 -30.0 150.0 -2.99946 -15.0 150.0 -2.55243 0.0 150.0 -1.90769 15.0 150.0 -1.00235 30.0 150.0 -2.31986 45.0 150.0 -2.68419 60.0 150.0 -2.14117 75.0 150.0 -1.57168 90.0 150.0 -1.53158 105.0 150.0 -1.94553 120.0 150.0 -2.56850 135.0 150.0 -2.93976 150.0 150.0 -2.74531 165.0 150.0 -2.07985 180.0 150.0 -1.40265 -180.0 165.0 -1.45988 -165.0 165.0 -1.37849 -150.0 165.0 -1.75672 -135.0 165.0 -2.18673 -120.0 165.0 -2.53115 -105.0 165.0 -2.68486 -90.0 165.0 -2.75836 -75.0 165.0 -2.86750 -60.0 165.0 -3.17263 -45.0 165.0 -3.45161 -30.0 165.0 -3.30648 -15.0 165.0 -2.80614 0.0 165.0 -2.16102 15.0 165.0 -1.98062 30.0 165.0 -2.93106 45.0 165.0 -3.12990 60.0 165.0 -2.53301 75.0 165.0 -1.93409 90.0 165.0 -1.86594 105.0 165.0 -2.28500 120.0 165.0 -2.94737 135.0 165.0 -3.20597 150.0 165.0 -2.81104 165.0 165.0 -2.04178 180.0 165.0 -1.45988 -180.0 180.0 -1.46854 -165.0 180.0 -1.71132 -150.0 180.0 -2.32191 -135.0 180.0 -2.82200 -120.0 180.0 -3.09109 -105.0 180.0 -3.17704 -90.0 180.0 -3.16347 -75.0 180.0 -3.31935 -60.0 180.0 -3.57978 -45.0 180.0 -3.73419 -30.0 180.0 -3.44056 -15.0 180.0 -2.91290 0.0 180.0 -1.40592 15.0 180.0 -2.56214 30.0 180.0 -3.29734 45.0 180.0 -3.49478 60.0 180.0 -2.86320 75.0 180.0 -2.26579 90.0 180.0 -2.14254 105.0 180.0 -2.42944 120.0 180.0 -2.90813 135.0 180.0 -2.94808 150.0 180.0 -2.45932 165.0 180.0 -1.82999 180.0 180.0 -1.46854 ################################### ## ## ## 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 -0.48084 -0.01672 0.00000 0.68761 multipole 2 1 192 -0.26188 0.19517 0.00000 0.19687 -0.20677 0.00000 -0.48084 -0.01672 0.00000 0.68761 multipole 2 190 3 -0.00060 0.19517 0.00000 0.19687 -0.20677 0.00000 -0.48084 -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 0.03203 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 0.00721 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 -0.40744 -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 0.31639 0.01541 0.00000 0.27591 multipole 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0.05385 0.00918 0.00000 0.00000 0.00005 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 0.02306 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 0.02762 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 -0.00910 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 0.02180 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 -185 -185 -0.25887 0.00000 0.00000 0.11888 0.60320 0.00000 -0.68404 -0.03938 0.00000 0.08084 multipole 185 184 185 0.12975 0.00964 0.00000 -0.17930 0.02173 0.00000 -0.03357 0.00745 0.00000 0.01184 multipole 186 188 187 -0.27516 0.12868 0.00000 0.29428 0.13167 0.00000 -0.77946 -0.26698 0.00000 0.64779 multipole 187 186 188 0.12524 0.04469 0.00000 -0.11589 0.03867 0.00000 -0.05683 0.02734 0.00000 0.01816 multipole 188 186 187 -0.00902 0.04962 0.00000 0.26123 -0.42853 0.00000 -0.34055 0.01113 0.00000 0.76908 multipole 189 188 186 0.05319 -0.00200 0.00000 -0.11501 0.00409 0.00000 -0.00544 -0.00819 0.00000 0.00135 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 -0.17000 0.00000 -0.34475 -0.01419 0.00000 0.51475 multipole 190 33 191 0.11164 0.00000 0.00000 0.13883 -0.17000 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 0.93900 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 0.02059 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 -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 multipole 204 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 205 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 206 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 207 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 208 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 209 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 210 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 211 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 212 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 1 1.0730 0.3900 3 4 9 52 182 197 polarize 2 1.3340 0.3900 6 polarize 3 1.3340 0.3900 1 5 7 50 184 186 polarize 4 0.4960 0.3900 1 polarize 5 0.8370 0.3900 3 polarize 6 0.4960 0.3900 2 polarize 7 1.0730 0.3900 3 9 10 52 182 197 polarize 8 1.3340 0.3900 12 polarize 9 1.3340 0.3900 1 7 11 50 184 186 polarize 10 0.4960 0.3900 7 polarize 11 0.8370 0.3900 9 polarize 12 0.4960 0.3900 8 33 44 polarize 13 1.3340 0.3900 14 polarize 14 0.4960 0.3900 13 polarize 15 1.3340 0.3900 16 polarize 16 0.4960 0.3900 15 polarize 17 1.3340 0.3900 18 polarize 18 0.4960 0.3900 17 polarize 19 1.3340 0.3900 20 polarize 20 0.4960 0.3900 19 polarize 21 1.3340 0.3900 22 polarize 22 0.4960 0.3900 21 polarize 23 1.3340 0.3900 24 polarize 24 0.4960 0.3900 23 polarize 25 1.3340 0.3900 26 polarize 26 0.4960 0.3900 25 polarize 27 1.3340 0.3900 28 polarize 28 0.4960 0.3900 27 polarize 29 1.3340 0.3900 30 polarize 30 0.4960 0.3900 29 polarize 31 1.3340 0.3900 32 polarize 32 0.4960 0.3900 31 polarize 33 1.3340 0.3900 12 polarize 34 1.3340 0.3900 35 polarize 35 0.4960 0.3900 34 polarize 36 0.8340 0.3900 37 polarize 37 0.4960 0.3900 36 polarize 38 1.3340 0.3900 39 polarize 39 0.4960 0.3900 38 polarize 40 1.3340 0.3900 41 polarize 41 0.4960 0.3900 40 polarize 42 0.8340 0.3900 43 polarize 43 0.4960 0.3900 42 polarize 44 1.3340 0.3900 12 polarize 45 1.3340 0.3900 46 polarize 46 0.4960 0.3900 45 polarize 47 3.3000 0.3900 48 polarize 48 0.4960 0.3900 47 polarize 49 3.3000 0.3900 49 polarize 50 1.0730 0.3900 3 9 52 59 182 197 polarize 51 1.3340 0.3900 54 polarize 52 1.3340 0.3900 1 7 50 53 184 186 polarize 53 0.8370 0.3900 52 polarize 54 0.4960 0.3900 51 polarize 55 1.3340 0.3900 56 polarize 56 0.4960 0.3900 55 polarize 57 1.3340 0.3900 58 polarize 58 0.4960 0.3900 57 polarize 59 1.3340 0.3900 50 60 polarize 60 0.4960 0.3900 59 polarize 61 1.3340 0.3900 62 polarize 62 0.4960 0.3900 61 polarize 63 1.7500 0.3900 64 polarize 64 1.7500 0.3900 63 65 66 polarize 65 0.6960 0.3900 64 polarize 66 1.7500 0.3900 64 67 68 polarize 67 0.6960 0.3900 66 polarize 68 1.7500 0.3900 66 69 polarize 69 0.6960 0.3900 68 polarize 70 1.3340 0.3900 71 polarize 71 0.4960 0.3900 70 polarize 72 1.7500 0.3900 73 polarize 73 1.7500 0.3900 72 74 75 polarize 74 0.6960 0.3900 73 polarize 75 1.7500 0.3900 73 76 77 polarize 76 0.6960 0.3900 75 polarize 77 1.7500 0.3900 75 polarize 78 0.8730 0.3900 79 polarize 79 0.4960 0.3900 78 polarize 80 1.3340 0.3900 81 polarize 81 0.4960 0.3900 80 polarize 82 1.7500 0.3900 83 85 polarize 83 1.7500 0.3900 82 84 86 polarize 84 0.6960 0.3900 83 polarize 85 1.7500 0.3900 82 88 89 polarize 86 1.0730 0.3900 83 87 88 polarize 87 0.4960 0.3900 86 polarize 88 1.7500 0.3900 85 86 91 polarize 89 1.7500 0.3900 85 90 93 polarize 90 0.6960 0.3900 89 polarize 91 1.7500 0.3900 88 92 95 polarize 92 0.6960 0.3900 91 polarize 93 1.7500 0.3900 89 94 95 polarize 94 0.6960 0.3900 93 polarize 95 1.7500 0.3900 91 93 96 polarize 96 0.6960 0.3900 95 polarize 97 1.3340 0.3900 98 polarize 98 0.4960 0.3900 97 polarize 99 1.7500 0.3900 100 102 polarize 100 1.0730 0.3900 99 101 104 polarize 101 0.4960 0.3900 100 polarize 102 1.7500 0.3900 99 103 106 polarize 103 0.6960 0.3900 102 polarize 104 1.7500 0.3900 100 105 106 polarize 105 0.6960 0.3900 104 polarize 106 1.0730 0.3900 102 104 107 polarize 107 0.4960 0.3900 106 polarize 108 1.3340 0.3900 109 polarize 109 0.4960 0.3900 108 polarize 110 1.7500 0.3900 111 113 polarize 111 1.0730 0.3900 110 112 115 polarize 112 0.4960 0.3900 111 polarize 113 1.7500 0.3900 110 114 117 polarize 114 0.6960 0.3900 113 polarize 115 1.7500 0.3900 111 116 117 polarize 116 0.6960 0.3900 115 polarize 117 1.0730 0.3900 113 115 polarize 118 1.3340 0.3900 119 polarize 119 0.4960 0.3900 118 polarize 120 1.7500 0.3900 121 122 polarize 121 1.0730 0.3900 120 124 polarize 122 1.7500 0.3900 120 123 126 polarize 123 0.6960 0.3900 122 polarize 124 1.7500 0.3900 121 125 126 polarize 125 0.6960 0.3900 124 polarize 126 1.0730 0.3900 122 124 127 polarize 127 0.4960 0.3900 126 polarize 128 1.3340 0.3900 129 polarize 129 0.4960 0.3900 128 polarize 130 1.3340 0.3900 131 polarize 131 0.8370 0.3900 130 polarize 132 1.3340 0.3900 133 polarize 133 0.4960 0.3900 132 polarize 134 1.3340 0.3900 135 136 polarize 135 0.8370 0.3900 134 polarize 136 0.8370 0.3900 134 137 polarize 137 0.4960 0.3900 136 polarize 138 1.3340 0.3900 139 polarize 139 0.4960 0.3900 138 polarize 140 1.3340 0.3900 141 142 polarize 141 0.8340 0.3900 140 polarize 142 1.0730 0.3900 140 143 polarize 143 0.4960 0.3900 142 polarize 144 1.3340 0.3900 145 polarize 145 0.4960 0.3900 144 polarize 146 1.3340 0.3900 147 polarize 147 0.4960 0.3900 146 polarize 148 1.3340 0.3900 149 polarize 149 0.8370 0.3900 148 polarize 150 1.3340 0.3900 151 polarize 151 0.4960 0.3900 150 polarize 152 1.3340 0.3900 153 polarize 153 0.4960 0.3900 152 polarize 154 1.3340 0.3900 155 polarize 155 0.4960 0.3900 154 polarize 156 3.3000 0.3900 polarize 157 1.3340 0.3900 158 polarize 158 0.4960 0.3900 157 polarize 159 1.3340 0.3900 160 polarize 160 0.4960 0.3900 159 polarize 161 1.3340 0.3900 162 polarize 162 0.4960 0.3900 161 polarize 163 1.3340 0.3900 164 polarize 164 0.4960 0.3900 163 polarize 165 1.3340 0.3900 166 polarize 166 0.4960 0.3900 165 polarize 167 1.0730 0.3900 168 polarize 168 0.4960 0.3900 167 polarize 169 1.3340 0.3900 170 polarize 170 0.4960 0.3900 169 polarize 171 1.3340 0.3900 172 polarize 172 0.4960 0.3900 171 polarize 173 1.3340 0.3900 174 polarize 174 0.4960 0.3900 173 polarize 175 1.0730 0.3900 176 177 polarize 176 0.4960 0.3900 175 polarize 177 1.3340 0.3900 175 178 polarize 178 1.0730 0.3900 177 179 polarize 179 0.4960 0.3900 178 polarize 180 1.3340 0.3900 181 polarize 181 0.4960 0.3900 180 polarize 182 1.3340 0.3900 1 7 50 183 polarize 183 0.8370 0.3900 182 polarize 184 1.0730 0.3900 3 9 52 185 polarize 185 0.4960 0.3900 184 polarize 186 1.0730 0.3900 3 9 52 187 197 polarize 187 0.4960 0.3900 186 polarize 188 1.3340 0.3900 189 polarize 189 0.4960 0.3900 188 polarize 184 1.0730 0.3900 3 9 52 185 polarize 185 0.4960 0.3900 184 polarize 190 1.0730 0.3900 191 polarize 191 0.4960 0.3900 190 polarize 192 1.3340 0.3900 193 polarize 193 0.8370 0.3900 192 polarize 194 1.0730 0.3900 195 polarize 195 0.4960 0.3900 194 polarize 196 1.3340 0.3900 199 polarize 197 1.3340 0.3900 1 7 50 186 198 polarize 198 0.8370 0.3900 197 polarize 199 0.4960 0.3900 196 polarize 200 1.3340 0.3900 201 polarize 201 0.4960 0.3900 200 polarize 202 0.8370 0.3900 203 polarize 203 0.4960 0.3900 202 polarize 204 0.0280 0.3900 polarize 205 0.1200 0.3900 polarize 206 0.7800 0.3900 polarize 207 1.3500 0.3900 polarize 208 2.2600 0.3900 polarize 209 0.0100 0.0650 polarize 210 0.0800 0.0950 polarize 211 0.5500 0.1100 polarize 212 4.0000 0.3900 ######################################## ## ## ## 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 "Cysteine (S-)" -1 biotype 97 CA "Cysteine (S-)" -1 biotype 98 C "Cysteine (S-)" -1 biotype 99 HN "Cysteine (S-)" -1 biotype 100 O "Cysteine (S-)" -1 biotype 101 HA "Cysteine (S-)" -1 biotype 102 CB "Cysteine (S-)" -1 biotype 103 HB "Cysteine (S-)" -1 biotype 104 SG "Cysteine (S-)" -1 biotype 105 N "Proline" 50 biotype 106 CA "Proline" 51 biotype 107 C "Proline" 52 biotype 108 O "Proline" 53 biotype 109 HA "Proline" 54 biotype 110 CB "Proline" 55 biotype 111 HB "Proline" 56 biotype 112 CG "Proline" 57 biotype 113 HG "Proline" 58 biotype 114 CD "Proline" 59 biotype 115 HD "Proline" 60 biotype 116 N "Phenylalanine" 7 biotype 117 CA "Phenylalanine" 8 biotype 118 C "Phenylalanine" 9 biotype 119 HN "Phenylalanine" 10 biotype 120 O "Phenylalanine" 11 biotype 121 HA "Phenylalanine" 12 biotype 122 CB "Phenylalanine" 61 biotype 123 HB "Phenylalanine" 62 biotype 124 CG "Phenylalanine" 63 biotype 125 CD "Phenylalanine" 64 biotype 126 HD "Phenylalanine" 65 biotype 127 CE "Phenylalanine" 66 biotype 128 HE "Phenylalanine" 67 biotype 129 CZ "Phenylalanine" 68 biotype 130 HZ "Phenylalanine" 69 biotype 131 N "Tyrosine" 7 biotype 132 CA "Tyrosine" 8 biotype 133 C "Tyrosine" 9 biotype 134 HN "Tyrosine" 10 biotype 135 O "Tyrosine" 11 biotype 136 HA "Tyrosine" 12 biotype 137 CB "Tyrosine" 70 biotype 138 HB "Tyrosine" 71 biotype 139 CG "Tyrosine" 72 biotype 140 CD "Tyrosine" 73 biotype 141 HD "Tyrosine" 74 biotype 142 CE "Tyrosine" 75 biotype 143 HE "Tyrosine" 76 biotype 144 CZ "Tyrosine" 77 biotype 145 OH "Tyrosine" 78 biotype 146 HH "Tyrosine" 79 biotype 147 N "Tyrosine (O-)" -1 biotype 148 CA "Tyrosine (O-)" -1 biotype 149 C "Tyrosine (O-)" -1 biotype 150 HN "Tyrosine (O-)" -1 biotype 151 O "Tyrosine (O-)" -1 biotype 152 HA "Tyrosine (O-)" -1 biotype 153 CB "Tyrosine (O-)" -1 biotype 154 HB "Tyrosine (O-)" -1 biotype 155 CG "Tyrosine (O-)" -1 biotype 156 CD "Tyrosine (O-)" -1 biotype 157 HD "Tyrosine (O-)" -1 biotype 158 CE "Tyrosine (O-)" -1 biotype 159 HE "Tyrosine (O-)" -1 biotype 160 CZ "Tyrosine (O-)" -1 biotype 161 OH "Tyrosine (O-)" -1 biotype 162 N "Tryptophan" 7 biotype 163 CA "Tryptophan" 8 biotype 164 C "Tryptophan" 9 biotype 165 HN "Tryptophan" 10 biotype 166 O "Tryptophan" 11 biotype 167 HA "Tryptophan" 12 biotype 168 CB "Tryptophan" 80 biotype 169 HB "Tryptophan" 81 biotype 170 CG "Tryptophan" 82 biotype 171 CD1 "Tryptophan" 83 biotype 172 HD1 "Tryptophan" 84 biotype 173 CD2 "Tryptophan" 85 biotype 174 NE1 "Tryptophan" 86 biotype 175 HE1 "Tryptophan" 87 biotype 176 CE2 "Tryptophan" 88 biotype 177 CE3 "Tryptophan" 89 biotype 178 HE3 "Tryptophan" 90 biotype 179 CZ2 "Tryptophan" 91 biotype 180 HZ2 "Tryptophan" 92 biotype 181 CZ3 "Tryptophan" 93 biotype 182 HZ3 "Tryptophan" 94 biotype 183 CH2 "Tryptophan" 95 biotype 184 HH2 "Tryptophan" 96 biotype 185 N "Histidine (+)" 7 biotype 186 CA "Histidine (+)" 8 biotype 187 C "Histidine (+)" 9 biotype 188 HN "Histidine (+)" 10 biotype 189 O "Histidine (+)" 11 biotype 190 HA "Histidine (+)" 12 biotype 191 CB "Histidine (+)" 97 biotype 192 HB "Histidine (+)" 98 biotype 193 CG "Histidine (+)" 99 biotype 194 ND1 "Histidine (+)" 100 biotype 195 HD1 "Histidine (+)" 101 biotype 196 CD2 "Histidine (+)" 102 biotype 197 HD2 "Histidine (+)" 103 biotype 198 CE1 "Histidine (+)" 104 biotype 199 HE1 "Histidine (+)" 105 biotype 200 NE2 "Histidine (+)" 106 biotype 201 HE2 "Histidine (+)" 107 biotype 202 N "Histidine (HD)" 7 biotype 203 CA "Histidine (HD)" 8 biotype 204 C "Histidine (HD)" 9 biotype 205 HN "Histidine (HD)" 10 biotype 206 O "Histidine (HD)" 11 biotype 207 HA "Histidine (HD)" 12 biotype 208 CB "Histidine (HD)" 108 biotype 209 HB "Histidine (HD)" 109 biotype 210 CG "Histidine (HD)" 110 biotype 211 ND1 "Histidine (HD)" 111 biotype 212 HD1 "Histidine (HD)" 112 biotype 213 CD2 "Histidine (HD)" 113 biotype 214 HD2 "Histidine (HD)" 114 biotype 215 CE1 "Histidine (HD)" 115 biotype 216 HE1 "Histidine (HD)" 116 biotype 217 NE2 "Histidine (HD)" 117 biotype 218 N "Histidine (HE)" 7 biotype 219 CA "Histidine (HE)" 8 biotype 220 C "Histidine (HE)" 9 biotype 221 HN "Histidine (HE)" 10 biotype 222 O "Histidine (HE)" 11 biotype 223 HA "Histidine (HE)" 12 biotype 224 CB "Histidine (HE)" 118 biotype 225 HB "Histidine (HE)" 119 biotype 226 CG "Histidine (HE)" 120 biotype 227 ND1 "Histidine (HE)" 121 biotype 228 CD2 "Histidine (HE)" 122 biotype 229 HD2 "Histidine (HE)" 123 biotype 230 CE1 "Histidine (HE)" 124 biotype 231 HE1 "Histidine (HE)" 125 biotype 232 NE2 "Histidine (HE)" 126 biotype 233 HE2 "Histidine (HE)" 127 biotype 234 N "Aspartic Acid" 7 biotype 235 CA "Aspartic Acid" 8 biotype 236 C "Aspartic Acid" 9 biotype 237 HN "Aspartic Acid" 10 biotype 238 O "Aspartic Acid" 11 biotype 239 HA "Aspartic Acid" 12 biotype 240 CB "Aspartic Acid" 128 biotype 241 HB "Aspartic Acid" 129 biotype 242 CG "Aspartic Acid" 130 biotype 243 OD "Aspartic Acid" 131 biotype 244 N "Aspartic Acid (COOH)" -1 biotype 245 CA "Aspartic Acid (COOH)" -1 biotype 246 C "Aspartic Acid (COOH)" -1 biotype 247 HN "Aspartic Acid (COOH)" -1 biotype 248 O "Aspartic Acid (COOH)" -1 biotype 249 HA "Aspartic Acid (COOH)" -1 biotype 250 CB "Aspartic Acid (COOH)" -1 biotype 251 HB "Aspartic Acid (COOH)" -1 biotype 252 CG "Aspartic Acid (COOH)" -1 biotype 253 OD1 "Aspartic Acid (COOH)" -1 biotype 254 OD2 "Aspartic Acid (COOH)" -1 biotype 255 HD2 "Aspartic Acid (COOH)" -1 biotype 256 N "Asparagine" 7 biotype 257 CA "Asparagine" 8 biotype 258 C "Asparagine" 9 biotype 259 HN "Asparagine" 10 biotype 260 O "Asparagine" 11 biotype 261 HA "Asparagine" 12 biotype 262 CB "Asparagine" 138 biotype 263 HB "Asparagine" 139 biotype 264 CG "Asparagine" 140 biotype 265 OD1 "Asparagine" 141 biotype 266 ND2 "Asparagine" 142 biotype 267 HD2 "Asparagine" 143 biotype 268 N "Glutamic Acid" 7 biotype 269 CA "Glutamic Acid" 8 biotype 270 C "Glutamic Acid" 9 biotype 271 HN "Glutamic Acid" 10 biotype 272 O "Glutamic Acid" 11 biotype 273 HA "Glutamic Acid" 12 biotype 274 CB "Glutamic Acid" 144 biotype 275 HB "Glutamic Acid" 145 biotype 276 CG "Glutamic Acid" 146 biotype 277 HG "Glutamic Acid" 147 biotype 278 CD "Glutamic Acid" 148 biotype 279 OE "Glutamic Acid" 149 biotype 280 N "Glutamic Acid (COOH)" -1 biotype 281 CA "Glutamic Acid (COOH)" -1 biotype 282 C "Glutamic Acid (COOH)" -1 biotype 283 HN "Glutamic Acid (COOH)" -1 biotype 284 O "Glutamic Acid (COOH)" -1 biotype 285 HA "Glutamic Acid (COOH)" -1 biotype 286 CB "Glutamic Acid (COOH)" -1 biotype 287 HB "Glutamic Acid (COOH)" -1 biotype 288 CG "Glutamic Acid (COOH)" -1 biotype 289 HG "Glutamic Acid (COOH)" -1 biotype 290 CD "Glutamic Acid (COOH)" -1 biotype 291 OE1 "Glutamic Acid (COOH)" -1 biotype 292 OE2 "Glutamic Acid (COOH)" -1 biotype 293 HE2 "Glutamic Acid (COOH)" -1 biotype 294 N "Glutamine" 7 biotype 295 CA "Glutamine" 8 biotype 296 C "Glutamine" 9 biotype 297 HN "Glutamine" 10 biotype 298 O "Glutamine" 11 biotype 299 HA "Glutamine" 12 biotype 300 CB "Glutamine" 150 biotype 301 HB "Glutamine" 151 biotype 302 CG "Glutamine" 138 biotype 303 HG "Glutamine" 139 biotype 304 CD "Glutamine" 140 biotype 305 OE1 "Glutamine" 141 biotype 306 NE2 "Glutamine" 142 biotype 307 HE2 "Glutamine" 143 biotype 308 N "Methionine" 7 biotype 309 CA "Methionine" 8 biotype 310 C "Methionine" 9 biotype 311 HN "Methionine" 10 biotype 312 O "Methionine" 11 biotype 313 HA "Methionine" 12 biotype 314 CB "Methionine" 152 biotype 315 HB "Methionine" 153 biotype 316 CG "Methionine" 154 biotype 317 HG "Methionine" 155 biotype 318 SD "Methionine" 156 biotype 319 CE "Methionine" 157 biotype 320 HE "Methionine" 158 biotype 321 N "Lysine" 7 biotype 322 CA "Lysine" 8 biotype 323 C "Lysine" 9 biotype 324 HN "Lysine" 10 biotype 325 O "Lysine" 11 biotype 326 HA "Lysine" 12 biotype 327 CB "Lysine" 159 biotype 328 HB "Lysine" 160 biotype 329 CG "Lysine" 161 biotype 330 HG "Lysine" 162 biotype 331 CD "Lysine" 163 biotype 332 HD "Lysine" 164 biotype 333 CE "Lysine" 165 biotype 334 HE "Lysine" 166 biotype 335 NZ "Lysine" 167 biotype 336 HZ "Lysine" 168 biotype 337 N "Lysine (NH2)" -1 biotype 338 CA "Lysine (NH2)" -1 biotype 339 C "Lysine (NH2)" -1 biotype 340 HN "Lysine (NH2)" -1 biotype 341 O "Lysine (NH2)" -1 biotype 342 HA "Lysine (NH2)" -1 biotype 343 CB "Lysine (NH2)" -1 biotype 344 HB "Lysine (NH2)" -1 biotype 345 CG "Lysine (NH2)" -1 biotype 346 HG "Lysine (NH2)" -1 biotype 347 CD "Lysine (NH2)" -1 biotype 348 HD "Lysine (NH2)" -1 biotype 349 CE "Lysine (NH2)" -1 biotype 350 HE "Lysine (NH2)" -1 biotype 351 NZ "Lysine (NH2)" -1 biotype 352 HZ "Lysine (NH2)" -1 biotype 353 N "Arginine" 7 biotype 354 CA "Arginine" 8 biotype 355 C "Arginine" 9 biotype 356 HN "Arginine" 10 biotype 357 O "Arginine" 11 biotype 358 HA "Arginine" 12 biotype 359 CB "Arginine" 169 biotype 360 HB "Arginine" 170 biotype 361 CG "Arginine" 171 biotype 362 HG "Arginine" 172 biotype 363 CD "Arginine" 173 biotype 364 HD "Arginine" 174 biotype 365 NE "Arginine" 175 biotype 366 HE "Arginine" 176 biotype 367 CZ "Arginine" 177 biotype 368 NH "Arginine" 178 biotype 369 HH "Arginine" 179 biotype 370 N "Ornithine" -1 biotype 371 CA "Ornithine" -1 biotype 372 C "Ornithine" -1 biotype 373 HN "Ornithine" -1 biotype 374 O "Ornithine" -1 biotype 375 HA "Ornithine" -1 biotype 376 CB "Ornithine" -1 biotype 377 HB "Ornithine" -1 biotype 378 CG "Ornithine" -1 biotype 379 HG "Ornithine" -1 biotype 380 CD "Ornithine" -1 biotype 381 HD "Ornithine" -1 biotype 382 NE "Ornithine" -1 biotype 383 HE "Ornithine" -1 biotype 384 N "MethylAlanine (AIB)" -1 biotype 385 CA "MethylAlanine (AIB)" -1 biotype 386 C "MethylAlanine (AIB)" -1 biotype 387 HN "MethylAlanine (AIB)" -1 biotype 388 O "MethylAlanine (AIB)" -1 biotype 389 CB "MethylAlanine (AIB)" -1 biotype 390 HB "MethylAlanine (AIB)" -1 biotype 391 N "Pyroglutamic Acid" -1 biotype 392 CA "Pyroglutamic Acid" -1 biotype 393 C "Pyroglutamic Acid" -1 biotype 394 HN "Pyroglutamic Acid" -1 biotype 395 O "Pyroglutamic Acid" -1 biotype 396 HA "Pyroglutamic Acid" -1 biotype 397 CB "Pyroglutamic Acid" -1 biotype 398 HB "Pyroglutamic Acid" -1 biotype 399 CG "Pyroglutamic Acid" -1 biotype 400 HG "Pyroglutamic Acid" -1 biotype 401 CD "Pyroglutamic Acid" -1 biotype 402 OE "Pyroglutamic Acid" -1 biotype 403 C "Formyl N-Terminus" -1 biotype 404 H "Formyl N-Terminus" -1 biotype 405 O "Formyl N-Terminus" -1 biotype 406 CH3 "Acetyl N-Terminus" 180 biotype 407 H "Acetyl N-Terminus" 181 biotype 408 C "Acetyl N-Terminus" 182 biotype 409 O "Acetyl N-Terminus" 183 biotype 410 N "Amide C-Terminus" 184 biotype 411 HN "Amide C-Terminus" 185 biotype 412 N "N-MeAmide C-Terminus" 186 biotype 413 HN "N-MeAmide C-Terminus" 187 biotype 414 CH3 "N-MeAmide C-Terminus" 188 biotype 415 H "N-MeAmide C-Terminus" 189 biotype 416 N "N-Terminal GLY" 190 biotype 417 CA "N-Terminal GLY" 2 biotype 418 C "N-Terminal GLY" 3 biotype 419 HN "N-Terminal GLY" 191 biotype 420 O "N-Terminal GLY" 5 biotype 421 HA "N-Terminal GLY" 6 biotype 422 N "N-Terminal ALA" 190 biotype 423 CA "N-Terminal ALA" 8 biotype 424 C "N-Terminal ALA" 9 biotype 425 HN "N-Terminal ALA" 191 biotype 426 O "N-Terminal ALA" 11 biotype 427 HA "N-Terminal ALA" 12 biotype 428 N "N-Terminal VAL" 190 biotype 429 CA "N-Terminal VAL" 8 biotype 430 C "N-Terminal VAL" 9 biotype 431 HN "N-Terminal VAL" 191 biotype 432 O "N-Terminal VAL" 11 biotype 433 HA "N-Terminal VAL" 12 biotype 434 N "N-Terminal LEU" 190 biotype 435 CA "N-Terminal LEU" 8 biotype 436 C "N-Terminal LEU" 9 biotype 437 HN "N-Terminal LEU" 191 biotype 438 O "N-Terminal LEU" 11 biotype 439 HA "N-Terminal LEU" 12 biotype 440 N "N-Terminal ILE" 190 biotype 441 CA "N-Terminal ILE" 8 biotype 442 C "N-Terminal ILE" 9 biotype 443 HN "N-Terminal ILE" 191 biotype 444 O "N-Terminal ILE" 11 biotype 445 HA "N-Terminal ILE" 12 biotype 446 N "N-Terminal SER" 190 biotype 447 CA "N-Terminal SER" 33 biotype 448 C "N-Terminal SER" 9 biotype 449 HN "N-Terminal SER" 191 biotype 450 O "N-Terminal SER" 11 biotype 451 HA "N-Terminal SER" 12 biotype 452 N "N-Terminal THR" 190 biotype 453 CA "N-Terminal THR" 33 biotype 454 C "N-Terminal THR" 9 biotype 455 HN "N-Terminal THR" 191 biotype 456 O "N-Terminal THR" 11 biotype 457 HA "N-Terminal THR" 12 biotype 458 N "N-Terminal CYS (SH)" 190 biotype 459 CA "N-Terminal CYS (SH)" 44 biotype 460 C "N-Terminal CYS (SH)" 9 biotype 461 HN "N-Terminal CYS (SH)" 191 biotype 462 O "N-Terminal CYS (SH)" 11 biotype 463 HA "N-Terminal CYS (SH)" 12 biotype 464 N "N-Terminal CYX (SS)" 190 biotype 465 CA "N-Terminal CYX (SS)" 44 biotype 466 C "N-Terminal CYX (SS)" 9 biotype 467 HN "N-Terminal CYX (SS)" 191 biotype 468 O "N-Terminal CYX (SS)" 11 biotype 469 HA "N-Terminal CYX (SS)" 12 biotype 470 N "N-Terminal CYD (S-)" -1 biotype 471 CA "N-Terminal CYD (S-)" -1 biotype 472 C "N-Terminal CYD (S-)" -1 biotype 473 HN "N-Terminal CYD (S-)" -1 biotype 474 O "N-Terminal CYD (S-)" -1 biotype 475 HA "N-Terminal CYD (S-)" -1 biotype 476 N "N-Terminal PRO" 194 biotype 477 CA "N-Terminal PRO" 196 biotype 478 C "N-Terminal PRO" 197 biotype 479 HN "N-Terminal PRO" 195 biotype 480 O "N-Terminal PRO" 198 biotype 481 HA "N-Terminal PRO" 199 biotype 482 CD "N-Terminal PRO" 200 biotype 483 HD "N-Terminal PRO" 201 biotype 484 N "N-Terminal PHE" 190 biotype 485 CA "N-Terminal PHE" 8 biotype 486 C "N-Terminal PHE" 9 biotype 487 HN "N-Terminal PHE" 191 biotype 488 O "N-Terminal PHE" 11 biotype 489 HA "N-Terminal PHE" 12 biotype 490 N "N-Terminal TYR" 190 biotype 491 CA "N-Terminal TYR" 8 biotype 492 C "N-Terminal TYR" 9 biotype 493 HN "N-Terminal TYR" 191 biotype 494 O "N-Terminal TYR" 11 biotype 495 HA "N-Terminal TYR" 12 biotype 496 N "N-Terminal TYD (O-)" -1 biotype 497 CA "N-Terminal TYD (O-)" -1 biotype 498 C "N-Terminal TYD (O-)" -1 biotype 499 HN "N-Terminal TYD (O-)" -1 biotype 500 O "N-Terminal TYD (O-)" -1 biotype 501 HA "N-Terminal TYD (O-)" -1 biotype 502 N "N-Terminal TRP" 190 biotype 503 CA "N-Terminal TRP" 8 biotype 504 C "N-Terminal TRP" 9 biotype 505 HN "N-Terminal TRP" 191 biotype 506 O "N-Terminal TRP" 11 biotype 507 HA "N-Terminal TRP" 12 biotype 508 N "N-Terminal HIS (+)" 190 biotype 509 CA "N-Terminal HIS (+)" 8 biotype 510 C "N-Terminal HIS (+)" 9 biotype 511 HN "N-Terminal HIS (+)" 191 biotype 512 O "N-Terminal HIS (+)" 11 biotype 513 HA "N-Terminal HIS (+)" 12 biotype 514 N "N-Terminal HIS (HD)" 190 biotype 515 CA "N-Terminal HIS (HD)" 8 biotype 516 C "N-Terminal HIS (HD)" 9 biotype 517 HN "N-Terminal HIS (HD)" 191 biotype 518 O "N-Terminal HIS (HD)" 11 biotype 519 HA "N-Terminal HIS (HD)" 12 biotype 520 N "N-Terminal HIS (HE)" 190 biotype 521 CA "N-Terminal HIS (HE)" 8 biotype 522 C "N-Terminal HIS (HE)" 9 biotype 523 HN "N-Terminal HIS (HE)" 191 biotype 524 O "N-Terminal HIS (HE)" 11 biotype 525 HA "N-Terminal HIS (HE)" 12 biotype 526 N "N-Terminal ASP" 190 biotype 527 CA "N-Terminal ASP" 8 biotype 528 C "N-Terminal ASP" 9 biotype 529 HN "N-Terminal ASP" 191 biotype 530 O "N-Terminal ASP" 11 biotype 531 HA "N-Terminal ASP" 12 biotype 532 N "N-Terminal ASH (COOH)" -1 biotype 533 CA "N-Terminal ASH (COOH)" -1 biotype 534 C "N-Terminal ASH (COOH)" -1 biotype 535 HN "N-Terminal ASH (COOH)" -1 biotype 536 O "N-Terminal ASH (COOH)" -1 biotype 537 HA "N-Terminal ASH (COOH)" -1 biotype 538 N "N-Terminal ASN" 190 biotype 539 CA "N-Terminal ASN" 8 biotype 540 C "N-Terminal ASN" 9 biotype 541 HN "N-Terminal ASN" 191 biotype 542 O "N-Terminal ASN" 11 biotype 543 HA "N-Terminal ASN" 12 biotype 544 N "N-Terminal GLU" 190 biotype 545 CA "N-Terminal GLU" 8 biotype 546 C "N-Terminal GLU" 9 biotype 547 HN "N-Terminal GLU" 191 biotype 548 O "N-Terminal GLU" 11 biotype 549 HA "N-Terminal GLU" 12 biotype 550 N "N-Terminal GLH (COOH)" -1 biotype 551 CA "N-Terminal GLH (COOH)" -1 biotype 552 C "N-Terminal GLH (COOH)" -1 biotype 553 HN "N-Terminal GLH (COOH)" -1 biotype 554 O "N-Terminal GLH (COOH)" -1 biotype 555 HA "N-Terminal GLH (COOH)" -1 biotype 556 N "N-Terminal GLN" 190 biotype 557 CA "N-Terminal GLN" 8 biotype 558 C "N-Terminal GLN" 9 biotype 559 HN "N-Terminal GLN" 191 biotype 560 O "N-Terminal GLN" 11 biotype 561 HA "N-Terminal GLN" 12 biotype 562 N "N-Terminal MET" 190 biotype 563 CA "N-Terminal MET" 8 biotype 564 C "N-Terminal MET" 9 biotype 565 HN "N-Terminal MET" 191 biotype 566 O "N-Terminal MET" 11 biotype 567 HA "N-Terminal MET" 12 biotype 568 N "N-Terminal LYS" 190 biotype 569 CA "N-Terminal LYS" 8 biotype 570 C "N-Terminal LYS" 9 biotype 571 HN "N-Terminal LYS" 191 biotype 572 O "N-Terminal LYS" 11 biotype 573 HA "N-Terminal LYS" 12 biotype 574 N "N-Terminal LYD (NH2)" -1 biotype 575 CA "N-Terminal LYD (NH2)" -1 biotype 576 C "N-Terminal LYD (NH2)" -1 biotype 577 HN "N-Terminal LYD (NH2)" -1 biotype 578 O "N-Terminal LYD (NH2)" -1 biotype 579 HA "N-Terminal LYD (NH2)" -1 biotype 580 N "N-Terminal ARG" 190 biotype 581 CA "N-Terminal ARG" 8 biotype 582 C "N-Terminal ARG" 9 biotype 583 HN "N-Terminal ARG" 191 biotype 584 O "N-Terminal ARG" 11 biotype 585 HA "N-Terminal ARG" 12 biotype 586 N "N-Terminal ORN" -1 biotype 587 CA "N-Terminal ORN" -1 biotype 588 C "N-Terminal ORN" -1 biotype 589 HN "N-Terminal ORN" -1 biotype 590 O "N-Terminal ORN" -1 biotype 591 HA "N-Terminal ORN" -1 biotype 592 N "N-Terminal AIB" -1 biotype 593 CA "N-Terminal AIB" -1 biotype 594 C "N-Terminal AIB" -1 biotype 595 HN "N-Terminal AIB" -1 biotype 596 O "N-Terminal AIB" -1 biotype 597 N "C-Terminal GLY" 1 biotype 598 CA "C-Terminal GLY" 2 biotype 599 C "C-Terminal GLY" 192 biotype 600 HN "C-Terminal GLY" 4 biotype 601 OXT "C-Terminal GLY" 193 biotype 602 HA "C-Terminal GLY" 6 biotype 603 N "C-Terminal ALA" 7 biotype 604 CA "C-Terminal ALA" 8 biotype 605 C "C-Terminal ALA" 192 biotype 606 HN "C-Terminal ALA" 10 biotype 607 OXT "C-Terminal ALA" 193 biotype 608 HA "C-Terminal ALA" 12 biotype 609 N "C-Terminal VAL" 7 biotype 610 CA "C-Terminal VAL" 8 biotype 611 C "C-Terminal VAL" 192 biotype 612 HN "C-Terminal VAL" 10 biotype 613 OXT "C-Terminal VAL" 193 biotype 614 HA "C-Terminal VAL" 12 biotype 615 N "C-Terminal LEU" 7 biotype 616 CA "C-Terminal LEU" 8 biotype 617 C "C-Terminal LEU" 192 biotype 618 HN "C-Terminal LEU" 10 biotype 619 OXT "C-Terminal LEU" 193 biotype 620 HA "C-Terminal LEU" 12 biotype 621 N "C-Terminal ILE" 7 biotype 622 CA "C-Terminal ILE" 8 biotype 623 C "C-Terminal ILE" 192 biotype 624 HN "C-Terminal ILE" 10 biotype 625 OXT "C-Terminal ILE" 193 biotype 626 HA "C-Terminal ILE" 12 biotype 627 N "C-Terminal SER" 7 biotype 628 CA "C-Terminal SER" 33 biotype 629 C "C-Terminal SER" 192 biotype 630 HN "C-Terminal SER" 10 biotype 631 OXT "C-Terminal SER" 193 biotype 632 HA "C-Terminal SER" 12 biotype 633 N "C-Terminal THR" 7 biotype 634 CA "C-Terminal THR" 33 biotype 635 C "C-Terminal THR" 192 biotype 636 HN "C-Terminal THR" 10 biotype 637 OXT "C-Terminal THR" 193 biotype 638 HA "C-Terminal THR" 12 biotype 639 N "C-Terminal CYS (SH)" 7 biotype 640 CA "C-Terminal CYS (SH)" 44 biotype 641 C "C-Terminal CYS (SH)" 192 biotype 642 HN "C-Terminal CYS (SH)" 10 biotype 643 OXT "C-Terminal CYS (SH)" 193 biotype 644 HA "C-Terminal CYS (SH)" 12 biotype 645 N "C-Terminal CYX (SS)" 7 biotype 646 CA "C-Terminal CYX (SS)" 44 biotype 647 C "C-Terminal CYX (SS)" 192 biotype 648 HN "C-Terminal CYX (SS)" 10 biotype 649 OXT "C-Terminal CYX (SS)" 193 biotype 650 HA "C-Terminal CYX (SS)" 12 biotype 651 N "C-Terminal CYD (S-)" -1 biotype 652 CA "C-Terminal CYD (S-)" -1 biotype 653 C "C-Terminal CYD (S-)" -1 biotype 654 HN "C-Terminal CYD (S-)" -1 biotype 655 OXT "C-Terminal CYD (S-)" -1 biotype 656 HA "C-Terminal CYD (S-)" -1 biotype 657 N "C-Terminal PRO" 50 biotype 658 CA "C-Terminal PRO" 51 biotype 659 C "C-Terminal PRO" 192 biotype 660 OXT "C-Terminal PRO" 193 biotype 661 HA "C-Terminal PRO" 54 biotype 662 N "C-Terminal PHE" 7 biotype 663 CA "C-Terminal PHE" 8 biotype 664 C "C-Terminal PHE" 192 biotype 665 HN "C-Terminal PHE" 10 biotype 666 OXT "C-Terminal PHE" 193 biotype 667 HA "C-Terminal PHE" 12 biotype 668 N "C-Terminal TYR" 7 biotype 669 CA "C-Terminal TYR" 8 biotype 670 C "C-Terminal TYR" 192 biotype 671 HN "C-Terminal TYR" 10 biotype 672 OXT "C-Terminal TYR" 193 biotype 673 HA "C-Terminal TYR" 12 biotype 674 N "C-Terminal TYD (O-)" -1 biotype 675 CA "C-Terminal TYD (O-)" -1 biotype 676 C "C-Terminal TYD (O-)" -1 biotype 677 HN "C-Terminal TYD (O-)" -1 biotype 678 OXT "C-Terminal TYD (O-)" -1 biotype 679 HA "C-Terminal TYD (O-)" -1 biotype 680 N "C-Terminal TRP" 7 biotype 681 CA "C-Terminal TRP" 8 biotype 682 C "C-Terminal TRP" 192 biotype 683 HN "C-Terminal TRP" 10 biotype 684 OXT "C-Terminal TRP" 193 biotype 685 HA "C-Terminal TRP" 12 biotype 686 N "C-Terminal HIS (+)" 7 biotype 687 CA "C-Terminal HIS (+)" 8 biotype 688 C "C-Terminal HIS (+)" 192 biotype 689 HN "C-Terminal HIS (+)" 10 biotype 690 OXT "C-Terminal HIS (+)" 193 biotype 691 HA "C-Terminal HIS (+)" 12 biotype 692 N "C-Terminal HIS (HD)" 7 biotype 693 CA "C-Terminal HIS (HD)" 8 biotype 694 C "C-Terminal HIS (HD)" 192 biotype 695 HN "C-Terminal HIS (HD)" 10 biotype 696 OXT "C-Terminal HIS (HD)" 193 biotype 697 HA "C-Terminal HIS (HD)" 12 biotype 698 N "C-Terminal HIS (HE)" 7 biotype 699 CA "C-Terminal HIS (HE)" 8 biotype 700 C "C-Terminal HIS (HE)" 192 biotype 701 HN "C-Terminal HIS (HE)" 10 biotype 702 OXT "C-Terminal HIS (HE)" 193 biotype 703 HA "C-Terminal HIS (HE)" 12 biotype 704 N "C-Terminal ASP" 7 biotype 705 CA "C-Terminal ASP" 8 biotype 706 C "C-Terminal ASP" 192 biotype 707 HN "C-Terminal ASP" 10 biotype 708 OXT "C-Terminal ASP" 193 biotype 709 HA "C-Terminal ASP" 12 biotype 710 N "C-Terminal ASH (COOH)" -1 biotype 711 CA "C-Terminal ASH (COOH)" -1 biotype 712 C "C-Terminal ASH (COOH)" -1 biotype 713 HN "C-Terminal ASH (COOH)" -1 biotype 714 OXT "C-Terminal ASH (COOH)" -1 biotype 715 HA "C-Terminal ASH (COOH)" -1 biotype 716 N "C-Terminal ASN" 7 biotype 717 CA "C-Terminal ASN" 8 biotype 718 C "C-Terminal ASN" 192 biotype 719 HN "C-Terminal ASN" 10 biotype 720 OXT "C-Terminal ASN" 193 biotype 721 HA "C-Terminal ASN" 12 biotype 722 N "C-Terminal GLU" 7 biotype 723 CA "C-Terminal GLU" 8 biotype 724 C "C-Terminal GLU" 192 biotype 725 HN "C-Terminal GLU" 10 biotype 726 OXT "C-Terminal GLU" 193 biotype 727 HA "C-Terminal GLU" 12 biotype 728 N "C-Terminal GLH (COOH)" -1 biotype 729 CA "C-Terminal GLH (COOH)" -1 biotype 730 C "C-Terminal GLH (COOH)" -1 biotype 731 HN "C-Terminal GLH (COOH)" -1 biotype 732 OXT "C-Terminal GLH (COOH)" -1 biotype 733 HA "C-Terminal GLH (COOH)" -1 biotype 734 N "C-Terminal GLN" 7 biotype 735 CA "C-Terminal GLN" 8 biotype 736 C "C-Terminal GLN" 192 biotype 737 HN "C-Terminal GLN" 10 biotype 738 OXT "C-Terminal GLN" 193 biotype 739 HA "C-Terminal GLN" 12 biotype 740 N "C-Terminal MET" 7 biotype 741 CA "C-Terminal MET" 8 biotype 742 C "C-Terminal MET" 192 biotype 743 HN "C-Terminal MET" 10 biotype 744 OXT "C-Terminal MET" 193 biotype 745 HA "C-Terminal MET" 12 biotype 746 N "C-Terminal LYS" 7 biotype 747 CA "C-Terminal LYS" 8 biotype 748 C "C-Terminal LYS" 192 biotype 749 HN "C-Terminal LYS" 10 biotype 750 OXT "C-Terminal LYS" 193 biotype 751 HA "C-Terminal LYS" 12 biotype 752 N "C-Terminal LYD (NH2)" -1 biotype 753 CA "C-Terminal LYD (NH2)" -1 biotype 754 C "C-Terminal LYD (NH2)" -1 biotype 755 HN "C-Terminal LYD (NH2)" -1 biotype 756 OXT "C-Terminal LYD (NH2)" -1 biotype 757 HA "C-Terminal LYD (NH2)" -1 biotype 758 N "C-Terminal ARG" 7 biotype 759 CA "C-Terminal ARG" 8 biotype 760 C "C-Terminal ARG" 192 biotype 761 HN "C-Terminal ARG" 10 biotype 762 OXT "C-Terminal ARG" 193 biotype 763 HA "C-Terminal ARG" 12 biotype 764 N "C-Terminal ORN" -1 biotype 765 CA "C-Terminal ORN" -1 biotype 766 C "C-Terminal ORN" -1 biotype 767 HN "C-Terminal ORN" -1 biotype 768 OXT "C-Terminal ORN" -1 biotype 769 HA "C-Terminal ORN" -1 biotype 770 N "C-Terminal AIB" -1 biotype 771 CA "C-Terminal AIB" -1 biotype 772 C "C-Terminal AIB" -1 biotype 773 HN "C-Terminal AIB" -1 biotype 774 OXT "C-Terminal AIB" -1 biotype 2001 O "Water" 202 biotype 2002 H "Water" 203 biotype 2003 NA "Sodium Ion" 205 biotype 2004 K "Potassium Ion" 206 biotype 2005 MG "Magnesium Ion" 210 biotype 2006 CA "Calcium Ion" 211 biotype 2007 CL "Chloride Ion" 212