#include "/global/u2/j/jkretchm/gromos53a6.ff/forcefield.itp" [ moleculetype ] Azurin2state 3 [ atoms ] 1 NL 1 ALA N 1 +0.129 14.0067 NL +0.129 14.0067 2 H 1 ALA H1 1 +0.248 1.0080 H +0.248 1.0080 3 H 1 ALA H2 1 +0.248 1.0080 H +0.248 1.0080 4 H 1 ALA H3 1 +0.248 1.0080 H +0.248 1.0080 5 CH1 1 ALA CA 2 +0.127 13.0190 CH1 +0.127 13.0190 6 CH3 1 ALA CB 2 +0.000 15.0350 CH3 +0.000 15.0350 7 C 1 ALA C 3 +0.450 12.0110 C +0.450 12.0110 8 O 1 ALA O 3 -0.450 15.9994 O -0.450 15.9994 9 N 2 GLU N 4 -0.310 14.0067 N -0.310 14.0067 10 H 2 GLU H 4 +0.310 1.0080 H +0.310 1.0080 11 CH1 2 GLU CA 5 +0.000 13.0190 CH1 +0.000 13.0190 12 CH2 2 GLU CB 5 +0.000 14.0270 CH2 +0.000 14.0270 13 CH2 2 GLU CG 5 +0.000 14.0270 CH2 +0.000 14.0270 14 C 2 GLU CD 6 +0.270 12.0110 C +0.270 12.0110 15 OM 2 GLU OE1 6 -0.635 15.9994 OM -0.635 15.9994 16 OM 2 GLU OE2 6 -0.635 15.9994 OM -0.635 15.9994 17 C 2 GLU C 7 +0.450 12.0110 C +0.450 12.0110 18 O 2 GLU O 7 -0.450 15.9994 O -0.450 15.9994 19 N 3 CYS N 8 -0.310 14.0067 N -0.310 14.0067 20 H 3 CYS H 8 +0.310 1.0080 H +0.310 1.0080 21 CH1 3 CYS CA 9 +0.000 13.0190 CH1 +0.000 13.0190 22 CH2 3 CYS CB 9 +0.000 14.0270 CH2 +0.000 14.0270 23 S 3 CYS SG 9 +0.000 32.0600 S +0.000 32.0600 24 C 3 CYS C 10 +0.450 12.0110 C +0.450 12.0110 25 O 3 CYS O 10 -0.450 15.9994 O -0.450 15.9994 26 N 4 SER N 11 -0.310 14.0067 N -0.310 14.0067 27 H 4 SER H 11 +0.310 1.0080 H +0.310 1.0080 28 CH1 4 SER CA 12 +0.000 13.0190 CH1 +0.000 13.0190 29 CH2 4 SER CB 13 +0.266 14.0270 CH2 +0.266 14.0270 30 OA 4 SER OG 13 -0.674 15.9994 OA -0.674 15.9994 31 H 4 SER HG 13 +0.408 1.0080 H +0.408 1.0080 32 C 4 SER C 14 +0.450 12.0110 C +0.450 12.0110 33 O 4 SER O 14 -0.450 15.9994 O -0.450 15.9994 34 N 5 VAL N 15 -0.310 14.0067 N -0.310 14.0067 35 H 5 VAL H 15 +0.310 1.0080 H +0.310 1.0080 36 CH1 5 VAL CA 16 +0.000 13.0190 CH1 +0.000 13.0190 37 CH1 5 VAL CB 16 +0.000 13.0190 CH1 +0.000 13.0190 38 CH3 5 VAL CG1 16 +0.000 15.0350 CH3 +0.000 15.0350 39 CH3 5 VAL CG2 16 +0.000 15.0350 CH3 +0.000 15.0350 40 C 5 VAL C 17 +0.450 12.0110 C +0.450 12.0110 41 O 5 VAL O 17 -0.450 15.9994 O -0.450 15.9994 42 N 6 ASP N 18 -0.310 14.0067 N -0.310 14.0067 43 H 6 ASP H 18 +0.310 1.0080 H +0.310 1.0080 44 CH1 6 ASP CA 19 +0.000 13.0190 CH1 +0.000 13.0190 45 CH2 6 ASP CB 19 +0.000 14.0270 CH2 +0.000 14.0270 46 C 6 ASP CG 20 +0.270 12.0110 C +0.270 12.0110 47 OM 6 ASP OD1 20 -0.635 15.9994 OM -0.635 15.9994 48 OM 6 ASP OD2 20 -0.635 15.9994 OM -0.635 15.9994 49 C 6 ASP C 21 +0.450 12.0110 C +0.450 12.0110 50 O 6 ASP O 21 -0.450 15.9994 O -0.450 15.9994 51 N 7 ILE N 22 -0.310 14.0067 N -0.310 14.0067 52 H 7 ILE H 22 +0.310 1.0080 H +0.310 1.0080 53 CH1 7 ILE CA 23 +0.000 13.0190 CH1 +0.000 13.0190 54 CH1 7 ILE CB 24 +0.000 13.0190 CH1 +0.000 13.0190 55 CH2 7 ILE CG1 24 +0.000 14.0270 CH2 +0.000 14.0270 56 CH3 7 ILE CG2 24 +0.000 15.0350 CH3 +0.000 15.0350 57 CH3 7 ILE CD 24 +0.000 15.0350 CH3 +0.000 15.0350 58 C 7 ILE C 25 +0.450 12.0110 C +0.450 12.0110 59 O 7 ILE O 25 -0.450 15.9994 O -0.450 15.9994 60 N 8 GLN N 26 -0.310 14.0067 N -0.310 14.0067 61 H 8 GLN H 26 +0.310 1.0080 H +0.310 1.0080 62 CH1 8 GLN CA 27 +0.000 13.0190 CH1 +0.000 13.0190 63 CH2 8 GLN CB 27 +0.000 14.0270 CH2 +0.000 14.0270 64 CH2 8 GLN CG 27 +0.000 14.0270 CH2 +0.000 14.0270 65 C 8 GLN CD 28 +0.290 12.0110 C +0.290 12.0110 66 O 8 GLN OE1 28 -0.450 15.9994 O -0.450 15.9994 67 NT 8 GLN NE2 28 -0.720 14.0067 NT -0.720 14.0067 68 H 8 GLN HE21 28 +0.440 1.0080 H +0.440 1.0080 69 H 8 GLN HE22 28 +0.440 1.0080 H +0.440 1.0080 70 C 8 GLN C 29 +0.450 12.0110 C +0.450 12.0110 71 O 8 GLN O 29 -0.450 15.9994 O -0.450 15.9994 72 N 9 GLY N 30 -0.310 14.0067 N -0.310 14.0067 73 H 9 GLY H 30 +0.310 1.0080 H +0.310 1.0080 74 CH2 9 GLY CA 31 +0.000 14.0270 CH2 +0.000 14.0270 75 C 9 GLY C 32 +0.450 12.0110 C +0.450 12.0110 76 O 9 GLY O 32 -0.450 15.9994 O -0.450 15.9994 77 N 10 ASN N 33 -0.310 14.0067 N -0.310 14.0067 78 H 10 ASN H 33 +0.310 1.0080 H +0.310 1.0080 79 CH1 10 ASN CA 34 +0.000 13.0190 CH1 +0.000 13.0190 80 CH2 10 ASN CB 34 +0.000 14.0270 CH2 +0.000 14.0270 81 C 10 ASN CG 35 +0.290 12.0110 C +0.290 12.0110 82 O 10 ASN OD1 35 -0.450 15.9994 O -0.450 15.9994 83 NT 10 ASN ND2 35 -0.720 14.0067 NT -0.720 14.0067 84 H 10 ASN HD21 35 +0.440 1.0080 H +0.440 1.0080 85 H 10 ASN HD22 35 +0.440 1.0080 H +0.440 1.0080 86 C 10 ASN C 36 +0.450 12.0110 C +0.450 12.0110 87 O 10 ASN O 36 -0.450 15.9994 O -0.450 15.9994 88 N 11 ASP N 37 -0.310 14.0067 N -0.310 14.0067 89 H 11 ASP H 37 +0.310 1.0080 H +0.310 1.0080 90 CH1 11 ASP CA 38 +0.000 13.0190 CH1 +0.000 13.0190 91 CH2 11 ASP CB 38 +0.000 14.0270 CH2 +0.000 14.0270 92 C 11 ASP CG 39 +0.270 12.0110 C +0.270 12.0110 93 OM 11 ASP OD1 39 -0.635 15.9994 OM -0.635 15.9994 94 OM 11 ASP OD2 39 -0.635 15.9994 OM -0.635 15.9994 95 C 11 ASP C 40 +0.450 12.0110 C +0.450 12.0110 96 O 11 ASP O 40 -0.450 15.9994 O -0.450 15.9994 97 N 12 GLN N 41 -0.310 14.0067 N -0.310 14.0067 98 H 12 GLN H 41 +0.310 1.0080 H +0.310 1.0080 99 CH1 12 GLN CA 42 +0.000 13.0190 CH1 +0.000 13.0190 100 CH2 12 GLN CB 42 +0.000 14.0270 CH2 +0.000 14.0270 101 CH2 12 GLN CG 42 +0.000 14.0270 CH2 +0.000 14.0270 102 C 12 GLN CD 43 +0.290 12.0110 C +0.290 12.0110 103 O 12 GLN OE1 43 -0.450 15.9994 O -0.450 15.9994 104 NT 12 GLN NE2 43 -0.720 14.0067 NT -0.720 14.0067 105 H 12 GLN HE21 43 +0.440 1.0080 H +0.440 1.0080 106 H 12 GLN HE22 43 +0.440 1.0080 H +0.440 1.0080 107 C 12 GLN C 44 +0.450 12.0110 C +0.450 12.0110 108 O 12 GLN O 44 -0.450 15.9994 O -0.450 15.9994 109 N 13 MET N 45 -0.310 14.0067 N -0.310 14.0067 110 H 13 MET H 45 +0.310 1.0080 H +0.310 1.0080 111 CH1 13 MET CA 46 +0.000 13.0190 CH1 +0.000 13.0190 112 CH2 13 MET CB 46 +0.000 14.0270 CH2 +0.000 14.0270 113 CH2 13 MET CG 47 +0.241 14.0270 CH2 +0.241 14.0270 114 S 13 MET SD 47 -0.482 32.0600 S -0.482 32.0600 115 CH3 13 MET CE 47 +0.241 15.0350 CH3 +0.241 15.0350 116 C 13 MET C 48 +0.450 12.0110 C +0.450 12.0110 117 O 13 MET O 48 -0.450 15.9994 O -0.450 15.9994 118 N 14 GLN N 49 -0.310 14.0067 N -0.310 14.0067 119 H 14 GLN H 49 +0.310 1.0080 H +0.310 1.0080 120 CH1 14 GLN CA 50 +0.000 13.0190 CH1 +0.000 13.0190 121 CH2 14 GLN CB 50 +0.000 14.0270 CH2 +0.000 14.0270 122 CH2 14 GLN CG 50 +0.000 14.0270 CH2 +0.000 14.0270 123 C 14 GLN CD 51 +0.290 12.0110 C +0.290 12.0110 124 O 14 GLN OE1 51 -0.450 15.9994 O -0.450 15.9994 125 NT 14 GLN NE2 51 -0.720 14.0067 NT -0.720 14.0067 126 H 14 GLN HE21 51 +0.440 1.0080 H +0.440 1.0080 127 H 14 GLN HE22 51 +0.440 1.0080 H +0.440 1.0080 128 C 14 GLN C 52 +0.450 12.0110 C +0.450 12.0110 129 O 14 GLN O 52 -0.450 15.9994 O -0.450 15.9994 130 N 15 PHE N 53 -0.310 14.0067 N -0.310 14.0067 131 H 15 PHE H 53 +0.310 1.0080 H +0.310 1.0080 132 CH1 15 PHE CA 54 +0.000 13.0190 CH1 +0.000 13.0190 133 CH2 15 PHE CB 54 +0.000 14.0270 CH2 +0.000 14.0270 134 C 15 PHE CG 54 +0.000 12.0110 C +0.000 12.0110 135 C 15 PHE CD1 55 -0.140 12.0110 C -0.140 12.0110 136 HC 15 PHE HD1 55 +0.140 1.0080 HC +0.140 1.0080 137 C 15 PHE CD2 56 -0.140 12.0110 C -0.140 12.0110 138 HC 15 PHE HD2 56 +0.140 1.0080 HC +0.140 1.0080 139 C 15 PHE CE1 57 -0.140 12.0110 C -0.140 12.0110 140 HC 15 PHE HE1 57 +0.140 1.0080 HC +0.140 1.0080 141 C 15 PHE CE2 58 -0.140 12.0110 C -0.140 12.0110 142 HC 15 PHE HE2 58 +0.140 1.0080 HC +0.140 1.0080 143 C 15 PHE CZ 59 -0.140 12.0110 C -0.140 12.0110 144 HC 15 PHE HZ 59 +0.140 1.0080 HC +0.140 1.0080 145 C 15 PHE C 60 +0.450 12.0110 C +0.450 12.0110 146 O 15 PHE O 60 -0.450 15.9994 O -0.450 15.9994 147 N 16 ASN N 61 -0.310 14.0067 N -0.310 14.0067 148 H 16 ASN H 61 +0.310 1.0080 H +0.310 1.0080 149 CH1 16 ASN CA 62 +0.000 13.0190 CH1 +0.000 13.0190 150 CH2 16 ASN CB 62 +0.000 14.0270 CH2 +0.000 14.0270 151 C 16 ASN CG 63 +0.290 12.0110 C +0.290 12.0110 152 O 16 ASN OD1 63 -0.450 15.9994 O -0.450 15.9994 153 NT 16 ASN ND2 63 -0.720 14.0067 NT -0.720 14.0067 154 H 16 ASN HD21 63 +0.440 1.0080 H +0.440 1.0080 155 H 16 ASN HD22 63 +0.440 1.0080 H +0.440 1.0080 156 C 16 ASN C 64 +0.450 12.0110 C +0.450 12.0110 157 O 16 ASN O 64 -0.450 15.9994 O -0.450 15.9994 158 N 17 THR N 65 -0.310 14.0067 N -0.310 14.0067 159 H 17 THR H 65 +0.310 1.0080 H +0.310 1.0080 160 CH1 17 THR CA 66 +0.000 13.0190 CH1 +0.000 13.0190 161 CH1 17 THR CB 67 +0.266 13.0190 CH1 +0.266 13.0190 162 OA 17 THR OG1 67 -0.674 15.9994 OA -0.674 15.9994 163 H 17 THR HG1 67 +0.408 1.0080 H +0.408 1.0080 164 CH3 17 THR CG2 68 +0.000 15.0350 CH3 +0.000 15.0350 165 C 17 THR C 69 +0.450 12.0110 C +0.450 12.0110 166 O 17 THR O 69 -0.450 15.9994 O -0.450 15.9994 167 N 18 ASN N 70 -0.310 14.0067 N -0.310 14.0067 168 H 18 ASN H 70 +0.310 1.0080 H +0.310 1.0080 169 CH1 18 ASN CA 71 +0.000 13.0190 CH1 +0.000 13.0190 170 CH2 18 ASN CB 71 +0.000 14.0270 CH2 +0.000 14.0270 171 C 18 ASN CG 72 +0.290 12.0110 C +0.290 12.0110 172 O 18 ASN OD1 72 -0.450 15.9994 O -0.450 15.9994 173 NT 18 ASN ND2 72 -0.720 14.0067 NT -0.720 14.0067 174 H 18 ASN HD21 72 +0.440 1.0080 H +0.440 1.0080 175 H 18 ASN HD22 72 +0.440 1.0080 H +0.440 1.0080 176 C 18 ASN C 73 +0.450 12.0110 C +0.450 12.0110 177 O 18 ASN O 73 -0.450 15.9994 O -0.450 15.9994 178 N 19 ALA N 74 -0.310 14.0067 N -0.310 14.0067 179 H 19 ALA H 74 +0.310 1.0080 H +0.310 1.0080 180 CH1 19 ALA CA 75 +0.000 13.0190 CH1 +0.000 13.0190 181 CH3 19 ALA CB 75 +0.000 15.0350 CH3 +0.000 15.0350 182 C 19 ALA C 76 +0.450 12.0110 C +0.450 12.0110 183 O 19 ALA O 76 -0.450 15.9994 O -0.450 15.9994 184 N 20 ILE N 77 -0.310 14.0067 N -0.310 14.0067 185 H 20 ILE H 77 +0.310 1.0080 H +0.310 1.0080 186 CH1 20 ILE CA 78 +0.000 13.0190 CH1 +0.000 13.0190 187 CH1 20 ILE CB 79 +0.000 13.0190 CH1 +0.000 13.0190 188 CH2 20 ILE CG1 79 +0.000 14.0270 CH2 +0.000 14.0270 189 CH3 20 ILE CG2 79 +0.000 15.0350 CH3 +0.000 15.0350 190 CH3 20 ILE CD 79 +0.000 15.0350 CH3 +0.000 15.0350 191 C 20 ILE C 80 +0.450 12.0110 C +0.450 12.0110 192 O 20 ILE O 80 -0.450 15.9994 O -0.450 15.9994 193 N 21 THR N 81 -0.310 14.0067 N -0.310 14.0067 194 H 21 THR H 81 +0.310 1.0080 H +0.310 1.0080 195 CH1 21 THR CA 82 +0.000 13.0190 CH1 +0.000 13.0190 196 CH1 21 THR CB 83 +0.266 13.0190 CH1 +0.266 13.0190 197 OA 21 THR OG1 83 -0.674 15.9994 OA -0.674 15.9994 198 H 21 THR HG1 83 +0.408 1.0080 H +0.408 1.0080 199 CH3 21 THR CG2 84 +0.000 15.0350 CH3 +0.000 15.0350 200 C 21 THR C 85 +0.450 12.0110 C +0.450 12.0110 201 O 21 THR O 85 -0.450 15.9994 O -0.450 15.9994 202 N 22 VAL N 86 -0.310 14.0067 N -0.310 14.0067 203 H 22 VAL H 86 +0.310 1.0080 H +0.310 1.0080 204 CH1 22 VAL CA 87 +0.000 13.0190 CH1 +0.000 13.0190 205 CH1 22 VAL CB 87 +0.000 13.0190 CH1 +0.000 13.0190 206 CH3 22 VAL CG1 87 +0.000 15.0350 CH3 +0.000 15.0350 207 CH3 22 VAL CG2 87 +0.000 15.0350 CH3 +0.000 15.0350 208 C 22 VAL C 88 +0.450 12.0110 C +0.450 12.0110 209 O 22 VAL O 88 -0.450 15.9994 O -0.450 15.9994 210 N 23 ASP N 89 -0.310 14.0067 N -0.310 14.0067 211 H 23 ASP H 89 +0.310 1.0080 H +0.310 1.0080 212 CH1 23 ASP CA 90 +0.000 13.0190 CH1 +0.000 13.0190 213 CH2 23 ASP CB 90 +0.000 14.0270 CH2 +0.000 14.0270 214 C 23 ASP CG 91 +0.270 12.0110 C +0.270 12.0110 215 OM 23 ASP OD1 91 -0.635 15.9994 OM -0.635 15.9994 216 OM 23 ASP OD2 91 -0.635 15.9994 OM -0.635 15.9994 217 C 23 ASP C 92 +0.450 12.0110 C +0.450 12.0110 218 O 23 ASP O 92 -0.450 15.9994 O -0.450 15.9994 219 N 24 LYS N 93 -0.310 14.0067 N -0.310 14.0067 220 H 24 LYS H 93 +0.310 1.0080 H +0.310 1.0080 221 CH1 24 LYS CA 94 +0.000 13.0190 CH1 +0.000 13.0190 222 CH2 24 LYS CB 94 +0.000 14.0270 CH2 +0.000 14.0270 223 CH2 24 LYS CG 95 +0.000 14.0270 CH2 +0.000 14.0270 224 CH2 24 LYS CD 95 +0.000 14.0270 CH2 +0.000 14.0270 225 CH2 24 LYS CE 96 +0.127 14.0270 CH2 +0.127 14.0270 226 NL 24 LYS NZ 96 +0.129 14.0067 NL +0.129 14.0067 227 H 24 LYS HZ1 96 +0.248 1.0080 H +0.248 1.0080 228 H 24 LYS HZ2 96 +0.248 1.0080 H +0.248 1.0080 229 H 24 LYS HZ3 96 +0.248 1.0080 H +0.248 1.0080 230 C 24 LYS C 97 +0.450 12.0110 C +0.450 12.0110 231 O 24 LYS O 97 -0.450 15.9994 O -0.450 15.9994 232 N 25 SER N 98 -0.310 14.0067 N -0.310 14.0067 233 H 25 SER H 98 +0.310 1.0080 H +0.310 1.0080 234 CH1 25 SER CA 99 +0.000 13.0190 CH1 +0.000 13.0190 235 CH2 25 SER CB 100 +0.266 14.0270 CH2 +0.266 14.0270 236 OA 25 SER OG 100 -0.674 15.9994 OA -0.674 15.9994 237 H 25 SER HG 100 +0.408 1.0080 H +0.408 1.0080 238 C 25 SER C 101 +0.450 12.0110 C +0.450 12.0110 239 O 25 SER O 101 -0.450 15.9994 O -0.450 15.9994 240 N 26 CYS N 102 -0.310 14.0067 N -0.310 14.0067 241 H 26 CYS H 102 +0.310 1.0080 H +0.310 1.0080 242 CH1 26 CYS CA 103 +0.000 13.0190 CH1 +0.000 13.0190 243 CH2 26 CYS CB 103 +0.000 14.0270 CH2 +0.000 14.0270 244 S 26 CYS SG 103 +0.000 32.0600 S +0.000 32.0600 245 C 26 CYS C 104 +0.450 12.0110 C +0.450 12.0110 246 O 26 CYS O 104 -0.450 15.9994 O -0.450 15.9994 247 N 27 LYS N 105 -0.310 14.0067 N -0.310 14.0067 248 H 27 LYS H 105 +0.310 1.0080 H +0.310 1.0080 249 CH1 27 LYS CA 106 +0.000 13.0190 CH1 +0.000 13.0190 250 CH2 27 LYS CB 106 +0.000 14.0270 CH2 +0.000 14.0270 251 CH2 27 LYS CG 107 +0.000 14.0270 CH2 +0.000 14.0270 252 CH2 27 LYS CD 107 +0.000 14.0270 CH2 +0.000 14.0270 253 CH2 27 LYS CE 108 +0.127 14.0270 CH2 +0.127 14.0270 254 NL 27 LYS NZ 108 +0.129 14.0067 NL +0.129 14.0067 255 H 27 LYS HZ1 108 +0.248 1.0080 H +0.248 1.0080 256 H 27 LYS HZ2 108 +0.248 1.0080 H +0.248 1.0080 257 H 27 LYS HZ3 108 +0.248 1.0080 H +0.248 1.0080 258 C 27 LYS C 109 +0.450 12.0110 C +0.450 12.0110 259 O 27 LYS O 109 -0.450 15.9994 O -0.450 15.9994 260 N 28 GLN N 110 -0.310 14.0067 N -0.310 14.0067 261 H 28 GLN H 110 +0.310 1.0080 H +0.310 1.0080 262 CH1 28 GLN CA 111 +0.000 13.0190 CH1 +0.000 13.0190 263 CH2 28 GLN CB 111 +0.000 14.0270 CH2 +0.000 14.0270 264 CH2 28 GLN CG 111 +0.000 14.0270 CH2 +0.000 14.0270 265 C 28 GLN CD 112 +0.290 12.0110 C +0.290 12.0110 266 O 28 GLN OE1 112 -0.450 15.9994 O -0.450 15.9994 267 NT 28 GLN NE2 112 -0.720 14.0067 NT -0.720 14.0067 268 H 28 GLN HE21 112 +0.440 1.0080 H +0.440 1.0080 269 H 28 GLN HE22 112 +0.440 1.0080 H +0.440 1.0080 270 C 28 GLN C 113 +0.450 12.0110 C +0.450 12.0110 271 O 28 GLN O 113 -0.450 15.9994 O -0.450 15.9994 272 N 29 PHE N 114 -0.310 14.0067 N -0.310 14.0067 273 H 29 PHE H 114 +0.310 1.0080 H +0.310 1.0080 274 CH1 29 PHE CA 115 +0.000 13.0190 CH1 +0.000 13.0190 275 CH2 29 PHE CB 115 +0.000 14.0270 CH2 +0.000 14.0270 276 C 29 PHE CG 115 +0.000 12.0110 C +0.000 12.0110 277 C 29 PHE CD1 116 -0.140 12.0110 C -0.140 12.0110 278 HC 29 PHE HD1 116 +0.140 1.0080 HC +0.140 1.0080 279 C 29 PHE CD2 117 -0.140 12.0110 C -0.140 12.0110 280 HC 29 PHE HD2 117 +0.140 1.0080 HC +0.140 1.0080 281 C 29 PHE CE1 118 -0.140 12.0110 C -0.140 12.0110 282 HC 29 PHE HE1 118 +0.140 1.0080 HC +0.140 1.0080 283 C 29 PHE CE2 119 -0.140 12.0110 C -0.140 12.0110 284 HC 29 PHE HE2 119 +0.140 1.0080 HC +0.140 1.0080 285 C 29 PHE CZ 120 -0.140 12.0110 C -0.140 12.0110 286 HC 29 PHE HZ 120 +0.140 1.0080 HC +0.140 1.0080 287 C 29 PHE C 121 +0.450 12.0110 C +0.450 12.0110 288 O 29 PHE O 121 -0.450 15.9994 O -0.450 15.9994 289 N 30 THR N 122 -0.310 14.0067 N -0.310 14.0067 290 H 30 THR H 122 +0.310 1.0080 H +0.310 1.0080 291 CH1 30 THR CA 123 +0.000 13.0190 CH1 +0.000 13.0190 292 CH1 30 THR CB 124 +0.266 13.0190 CH1 +0.266 13.0190 293 OA 30 THR OG1 124 -0.674 15.9994 OA -0.674 15.9994 294 H 30 THR HG1 124 +0.408 1.0080 H +0.408 1.0080 295 CH3 30 THR CG2 125 +0.000 15.0350 CH3 +0.000 15.0350 296 C 30 THR C 126 +0.450 12.0110 C +0.450 12.0110 297 O 30 THR O 126 -0.450 15.9994 O -0.450 15.9994 298 N 31 VAL N 127 -0.310 14.0067 N -0.310 14.0067 299 H 31 VAL H 127 +0.310 1.0080 H +0.310 1.0080 300 CH1 31 VAL CA 128 +0.000 13.0190 CH1 +0.000 13.0190 301 CH1 31 VAL CB 128 +0.000 13.0190 CH1 +0.000 13.0190 302 CH3 31 VAL CG1 128 +0.000 15.0350 CH3 +0.000 15.0350 303 CH3 31 VAL CG2 128 +0.000 15.0350 CH3 +0.000 15.0350 304 C 31 VAL C 129 +0.450 12.0110 C +0.450 12.0110 305 O 31 VAL O 129 -0.450 15.9994 O -0.450 15.9994 306 N 32 ASN N 130 -0.310 14.0067 N -0.310 14.0067 307 H 32 ASN H 130 +0.310 1.0080 H +0.310 1.0080 308 CH1 32 ASN CA 131 +0.000 13.0190 CH1 +0.000 13.0190 309 CH2 32 ASN CB 131 +0.000 14.0270 CH2 +0.000 14.0270 310 C 32 ASN CG 132 +0.290 12.0110 C +0.290 12.0110 311 O 32 ASN OD1 132 -0.450 15.9994 O -0.450 15.9994 312 NT 32 ASN ND2 132 -0.720 14.0067 NT -0.720 14.0067 313 H 32 ASN HD21 132 +0.440 1.0080 H +0.440 1.0080 314 H 32 ASN HD22 132 +0.440 1.0080 H +0.440 1.0080 315 C 32 ASN C 133 +0.450 12.0110 C +0.450 12.0110 316 O 32 ASN O 133 -0.450 15.9994 O -0.450 15.9994 317 N 33 LEU N 134 -0.310 14.0067 N -0.310 14.0067 318 H 33 LEU H 134 +0.310 1.0080 H +0.310 1.0080 319 CH1 33 LEU CA 135 +0.000 13.0190 CH1 +0.000 13.0190 320 CH2 33 LEU CB 135 +0.000 14.0270 CH2 +0.000 14.0270 321 CH1 33 LEU CG 136 +0.000 13.0190 CH1 +0.000 13.0190 322 CH3 33 LEU CD1 136 +0.000 15.0350 CH3 +0.000 15.0350 323 CH3 33 LEU CD2 136 +0.000 15.0350 CH3 +0.000 15.0350 324 C 33 LEU C 137 +0.450 12.0110 C +0.450 12.0110 325 O 33 LEU O 137 -0.450 15.9994 O -0.450 15.9994 326 N 34 SER N 138 -0.310 14.0067 N -0.310 14.0067 327 H 34 SER H 138 +0.310 1.0080 H +0.310 1.0080 328 CH1 34 SER CA 139 +0.000 13.0190 CH1 +0.000 13.0190 329 CH2 34 SER CB 140 +0.266 14.0270 CH2 +0.266 14.0270 330 OA 34 SER OG 140 -0.674 15.9994 OA -0.674 15.9994 331 H 34 SER HG 140 +0.408 1.0080 H +0.408 1.0080 332 C 34 SER C 141 +0.450 12.0110 C +0.450 12.0110 333 O 34 SER O 141 -0.450 15.9994 O -0.450 15.9994 334 N 35 HIS N 142 -0.310 14.0067 N -0.310 14.0067 335 H 35 HIS H 142 +0.310 1.0080 H +0.310 1.0080 336 CH1 35 HIS CA 143 +0.000 13.0190 CH1 +0.000 13.0190 337 CH2 35 HIS CB 143 +0.000 14.0270 CH2 +0.000 14.0270 338 C 35 HIS CG 144 +0.000 12.0110 C +0.000 12.0110 339 NR 35 HIS ND1 144 -0.540 14.0067 NR -0.540 14.0067 340 C 35 HIS CD2 144 +0.000 12.0110 C +0.000 12.0110 341 HC 35 HIS HD2 144 +0.140 1.0080 HC +0.140 1.0080 342 C 35 HIS CE1 144 +0.000 12.0110 C +0.000 12.0110 343 HC 35 HIS HE1 144 +0.140 1.0080 HC +0.140 1.0080 344 NR 35 HIS NE2 144 -0.050 14.0067 NR -0.050 14.0067 345 H 35 HIS HE2 144 +0.310 1.0080 H +0.310 1.0080 346 C 35 HIS C 145 +0.450 12.0110 C +0.450 12.0110 347 O 35 HIS O 145 -0.450 15.9994 O -0.450 15.9994 348 N 36 PRO N 146 +0.000 14.0067 N +0.000 14.0067 349 CH1 36 PRO CA 147 +0.000 13.0190 CH1 +0.000 13.0190 350 CH2r 36 PRO CB 147 +0.000 14.0270 CH2r +0.000 14.0270 351 CH2r 36 PRO CG 148 +0.000 14.0270 CH2r +0.000 14.0270 352 CH2r 36 PRO CD 148 +0.000 14.0270 CH2r +0.000 14.0270 353 C 36 PRO C 149 +0.450 12.0110 C +0.450 12.0110 354 O 36 PRO O 149 -0.450 15.9994 O -0.450 15.9994 355 N 37 GLY N 150 -0.310 14.0067 N -0.310 14.0067 356 H 37 GLY H 150 +0.310 1.0080 H +0.310 1.0080 357 CH2 37 GLY CA 151 +0.000 14.0270 CH2 +0.000 14.0270 358 C 37 GLY C 152 +0.450 12.0110 C +0.450 12.0110 359 O 37 GLY O 152 -0.450 15.9994 O -0.450 15.9994 360 N 38 ASN N 153 -0.310 14.0067 N -0.310 14.0067 361 H 38 ASN H 153 +0.310 1.0080 H +0.310 1.0080 362 CH1 38 ASN CA 154 +0.000 13.0190 CH1 +0.000 13.0190 363 CH2 38 ASN CB 154 +0.000 14.0270 CH2 +0.000 14.0270 364 C 38 ASN CG 155 +0.290 12.0110 C +0.290 12.0110 365 O 38 ASN OD1 155 -0.450 15.9994 O -0.450 15.9994 366 NT 38 ASN ND2 155 -0.720 14.0067 NT -0.720 14.0067 367 H 38 ASN HD21 155 +0.440 1.0080 H +0.440 1.0080 368 H 38 ASN HD22 155 +0.440 1.0080 H +0.440 1.0080 369 C 38 ASN C 156 +0.450 12.0110 C +0.450 12.0110 370 O 38 ASN O 156 -0.450 15.9994 O -0.450 15.9994 371 N 39 LEU N 157 -0.310 14.0067 N -0.310 14.0067 372 H 39 LEU H 157 +0.310 1.0080 H +0.310 1.0080 373 CH1 39 LEU CA 158 +0.000 13.0190 CH1 +0.000 13.0190 374 CH2 39 LEU CB 158 +0.000 14.0270 CH2 +0.000 14.0270 375 CH1 39 LEU CG 159 +0.000 13.0190 CH1 +0.000 13.0190 376 CH3 39 LEU CD1 159 +0.000 15.0350 CH3 +0.000 15.0350 377 CH3 39 LEU CD2 159 +0.000 15.0350 CH3 +0.000 15.0350 378 C 39 LEU C 160 +0.450 12.0110 C +0.450 12.0110 379 O 39 LEU O 160 -0.450 15.9994 O -0.450 15.9994 380 N 40 PRO N 161 +0.000 14.0067 N +0.000 14.0067 381 CH1 40 PRO CA 162 +0.000 13.0190 CH1 +0.000 13.0190 382 CH2r 40 PRO CB 162 +0.000 14.0270 CH2r +0.000 14.0270 383 CH2r 40 PRO CG 163 +0.000 14.0270 CH2r +0.000 14.0270 384 CH2r 40 PRO CD 163 +0.000 14.0270 CH2r +0.000 14.0270 385 C 40 PRO C 164 +0.450 12.0110 C +0.450 12.0110 386 O 40 PRO O 164 -0.450 15.9994 O -0.450 15.9994 387 N 41 LYS N 165 -0.310 14.0067 N -0.310 14.0067 388 H 41 LYS H 165 +0.310 1.0080 H +0.310 1.0080 389 CH1 41 LYS CA 166 +0.000 13.0190 CH1 +0.000 13.0190 390 CH2 41 LYS CB 166 +0.000 14.0270 CH2 +0.000 14.0270 391 CH2 41 LYS CG 167 +0.000 14.0270 CH2 +0.000 14.0270 392 CH2 41 LYS CD 167 +0.000 14.0270 CH2 +0.000 14.0270 393 CH2 41 LYS CE 168 +0.127 14.0270 CH2 +0.127 14.0270 394 NL 41 LYS NZ 168 +0.129 14.0067 NL +0.129 14.0067 395 H 41 LYS HZ1 168 +0.248 1.0080 H +0.248 1.0080 396 H 41 LYS HZ2 168 +0.248 1.0080 H +0.248 1.0080 397 H 41 LYS HZ3 168 +0.248 1.0080 H +0.248 1.0080 398 C 41 LYS C 169 +0.450 12.0110 C +0.450 12.0110 399 O 41 LYS O 169 -0.450 15.9994 O -0.450 15.9994 400 N 42 ASN N 170 -0.310 14.0067 N -0.310 14.0067 401 H 42 ASN H 170 +0.310 1.0080 H +0.310 1.0080 402 CH1 42 ASN CA 171 +0.000 13.0190 CH1 +0.000 13.0190 403 CH2 42 ASN CB 171 +0.000 14.0270 CH2 +0.000 14.0270 404 C 42 ASN CG 172 +0.290 12.0110 C +0.290 12.0110 405 O 42 ASN OD1 172 -0.450 15.9994 O -0.450 15.9994 406 NT 42 ASN ND2 172 -0.720 14.0067 NT -0.720 14.0067 407 H 42 ASN HD21 172 +0.440 1.0080 H +0.440 1.0080 408 H 42 ASN HD22 172 +0.440 1.0080 H +0.440 1.0080 409 C 42 ASN C 173 +0.450 12.0110 C +0.450 12.0110 410 O 42 ASN O 173 -0.450 15.9994 O -0.450 15.9994 411 N 43 VAL N 174 -0.310 14.0067 N -0.310 14.0067 412 H 43 VAL H 174 +0.310 1.0080 H +0.310 1.0080 413 CH1 43 VAL CA 175 +0.000 13.0190 CH1 +0.000 13.0190 414 CH1 43 VAL CB 175 +0.000 13.0190 CH1 +0.000 13.0190 415 CH3 43 VAL CG1 175 +0.000 15.0350 CH3 +0.000 15.0350 416 CH3 43 VAL CG2 175 +0.000 15.0350 CH3 +0.000 15.0350 417 C 43 VAL C 176 +0.450 12.0110 C +0.450 12.0110 418 O 43 VAL O 176 -0.450 15.9994 O -0.450 15.9994 419 N 44 MET N 177 -0.310 14.0067 N -0.310 14.0067 420 H 44 MET H 177 +0.310 1.0080 H +0.310 1.0080 421 CH1 44 MET CA 178 +0.000 13.0190 CH1 +0.000 13.0190 422 CH2 44 MET CB 178 +0.000 14.0270 CH2 +0.000 14.0270 423 CH2 44 MET CG 179 +0.241 14.0270 CH2 +0.241 14.0270 424 S 44 MET SD 179 -0.482 32.0600 S -0.482 32.0600 425 CH3 44 MET CE 179 +0.241 15.0350 CH3 +0.241 15.0350 426 C 44 MET C 180 +0.450 12.0110 C +0.450 12.0110 427 O 44 MET O 180 -0.450 15.9994 O -0.450 15.9994 428 N 45 GLY N 181 -0.310 14.0067 N -0.310 14.0067 429 H 45 GLY H 181 +0.310 1.0080 H +0.310 1.0080 430 CH2 45 GLY CA 182 +0.000 14.0270 CH2 +0.000 14.0270 431 C 45 GLY C 183 +0.450 12.0110 C +0.450 12.0110 432 O 45 GLY O 183 -0.45069 15.9994 O -0.42931 15.9994 433 N 46 HIS N 184 -0.310 14.0067 N -0.310 14.0067 434 H 46 HIS H 184 +0.310 1.0080 H +0.310 1.0080 435 CH1 46 HIS CA 185 +0.000 13.0190 CH1 +0.000 13.0190 436 CH2 46 HIS CB 185 +0.000 14.0270 CH2 +0.000 14.0270 437 C 46 HIS CG 186 -0.01806 12.0110 C -0.02194 12.0110 438 NR 46 HIS ND1 186 -0.21380 14.0067 NR -0.13220 14.0067 439 C 46 HIS CD2 186 -0.03513 12.0110 C -0.04387 12.0110 440 HC 46 HIS HD2 186 +0.12594 1.0080 HC +0.12206 1.0080 441 C 46 HIS CE1 186 -0.12044 12.0110 C -0.15056 12.0110 442 HC 46 HIS HE1 186 +0.12594 1.0080 HC +0.12206 1.0080 443 NR 46 HIS NE2 186 +0.07747 14.0067 NR +0.10953 14.0067 444 H 46 HIS HE2 186 +0.306 1.0080 H +0.306 1.0080 445 C 46 HIS C 187 +0.450 12.0110 C +0.450 12.0110 446 O 46 HIS O 187 -0.450 15.9994 O -0.450 15.9994 447 N 47 LEU N 188 -0.310 14.0067 N -0.310 14.0067 448 H 47 LEU H 188 +0.310 1.0080 H +0.310 1.0080 449 CH1 47 LEU CA 189 +0.000 13.0190 CH1 +0.000 13.0190 450 CH2 47 LEU CB 189 +0.000 14.0270 CH2 +0.000 14.0270 451 CH1 47 LEU CG 190 +0.000 13.0190 CH1 +0.000 13.0190 452 CH3 47 LEU CD1 190 +0.000 15.0350 CH3 +0.000 15.0350 453 CH3 47 LEU CD2 190 +0.000 15.0350 CH3 +0.000 15.0350 454 C 47 LEU C 191 +0.450 12.0110 C +0.450 12.0110 455 O 47 LEU O 191 -0.450 15.9994 O -0.450 15.9994 456 N 48 TRP N 192 -0.310 14.0067 N -0.310 14.0067 457 H 48 TRP H 192 +0.310 1.0080 H +0.310 1.0080 458 CH1 48 TRP CA 193 +0.000 13.0190 CH1 +0.000 13.0190 459 CH2 48 TRP CB 193 +0.000 14.0270 CH2 +0.000 14.0270 460 C 48 TRP CG 194 -0.210 12.0110 C -0.210 12.0110 461 C 48 TRP CD1 194 -0.140 12.0110 C -0.140 12.0110 462 HC 48 TRP HD1 194 +0.140 1.0080 HC +0.140 1.0080 463 C 48 TRP CD2 194 +0.000 12.0110 C +0.000 12.0110 464 NR 48 TRP NE1 194 -0.100 14.0067 NR -0.100 14.0067 465 H 48 TRP HE1 194 +0.310 1.0080 H +0.310 1.0080 466 C 48 TRP CE2 194 +0.000 12.0110 C +0.000 12.0110 467 C 48 TRP CE3 195 -0.140 12.0110 C -0.140 12.0110 468 HC 48 TRP HE3 195 +0.140 1.0080 HC +0.140 1.0080 469 C 48 TRP CZ2 196 -0.140 12.0110 C -0.140 12.0110 470 HC 48 TRP HZ2 196 +0.140 1.0080 HC +0.140 1.0080 471 C 48 TRP CZ3 197 -0.140 12.0110 C -0.140 12.0110 472 HC 48 TRP HZ3 197 +0.140 1.0080 HC +0.140 1.0080 473 C 48 TRP CH2 198 -0.140 12.0110 C -0.140 12.0110 474 HC 48 TRP HH2 198 +0.140 1.0080 HC +0.140 1.0080 475 C 48 TRP C 199 +0.450 12.0110 C +0.450 12.0110 476 O 48 TRP O 199 -0.450 15.9994 O -0.450 15.9994 477 N 49 VAL N 200 -0.310 14.0067 N -0.310 14.0067 478 H 49 VAL H 200 +0.310 1.0080 H +0.310 1.0080 479 CH1 49 VAL CA 201 +0.000 13.0190 CH1 +0.000 13.0190 480 CH1 49 VAL CB 201 +0.000 13.0190 CH1 +0.000 13.0190 481 CH3 49 VAL CG1 201 +0.000 15.0350 CH3 +0.000 15.0350 482 CH3 49 VAL CG2 201 +0.000 15.0350 CH3 +0.000 15.0350 483 C 49 VAL C 202 +0.450 12.0110 C +0.450 12.0110 484 O 49 VAL O 202 -0.450 15.9994 O -0.450 15.9994 485 N 50 LEU N 203 -0.310 14.0067 N -0.310 14.0067 486 H 50 LEU H 203 +0.310 1.0080 H +0.310 1.0080 487 CH1 50 LEU CA 204 +0.000 13.0190 CH1 +0.000 13.0190 488 CH2 50 LEU CB 204 +0.000 14.0270 CH2 +0.000 14.0270 489 CH1 50 LEU CG 205 +0.000 13.0190 CH1 +0.000 13.0190 490 CH3 50 LEU CD1 205 +0.000 15.0350 CH3 +0.000 15.0350 491 CH3 50 LEU CD2 205 +0.000 15.0350 CH3 +0.000 15.0350 492 C 50 LEU C 206 +0.450 12.0110 C +0.450 12.0110 493 O 50 LEU O 206 -0.450 15.9994 O -0.450 15.9994 494 N 51 SER N 207 -0.310 14.0067 N -0.310 14.0067 495 H 51 SER H 207 +0.310 1.0080 H +0.310 1.0080 496 CH1 51 SER CA 208 +0.000 13.0190 CH1 +0.000 13.0190 497 CH2 51 SER CB 209 +0.266 14.0270 CH2 +0.266 14.0270 498 OA 51 SER OG 209 -0.674 15.9994 OA -0.674 15.9994 499 H 51 SER HG 209 +0.408 1.0080 H +0.408 1.0080 500 C 51 SER C 210 +0.450 12.0110 C +0.450 12.0110 501 O 51 SER O 210 -0.450 15.9994 O -0.450 15.9994 502 N 52 THR N 211 -0.310 14.0067 N -0.310 14.0067 503 H 52 THR H 211 +0.310 1.0080 H +0.310 1.0080 504 CH1 52 THR CA 212 +0.000 13.0190 CH1 +0.000 13.0190 505 CH1 52 THR CB 213 +0.266 13.0190 CH1 +0.266 13.0190 506 OA 52 THR OG1 213 -0.674 15.9994 OA -0.674 15.9994 507 H 52 THR HG1 213 +0.408 1.0080 H +0.408 1.0080 508 CH3 52 THR CG2 214 +0.000 15.0350 CH3 +0.000 15.0350 509 C 52 THR C 215 +0.450 12.0110 C +0.450 12.0110 510 O 52 THR O 215 -0.450 15.9994 O -0.450 15.9994 511 N 53 ALA N 216 -0.310 14.0067 N -0.310 14.0067 512 H 53 ALA H 216 +0.310 1.0080 H +0.310 1.0080 513 CH1 53 ALA CA 217 +0.000 13.0190 CH1 +0.000 13.0190 514 CH3 53 ALA CB 217 +0.000 15.0350 CH3 +0.000 15.0350 515 C 53 ALA C 218 +0.450 12.0110 C +0.450 12.0110 516 O 53 ALA O 218 -0.450 15.9994 O -0.450 15.9994 517 N 54 ALA N 219 -0.310 14.0067 N -0.310 14.0067 518 H 54 ALA H 219 +0.310 1.0080 H +0.310 1.0080 519 CH1 54 ALA CA 220 +0.000 13.0190 CH1 +0.000 13.0190 520 CH3 54 ALA CB 220 +0.000 15.0350 CH3 +0.000 15.0350 521 C 54 ALA C 221 +0.450 12.0110 C +0.450 12.0110 522 O 54 ALA O 221 -0.450 15.9994 O -0.450 15.9994 523 N 55 ASP N 222 -0.310 14.0067 N -0.310 14.0067 524 H 55 ASP H 222 +0.310 1.0080 H +0.310 1.0080 525 CH1 55 ASP CA 223 +0.000 13.0190 CH1 +0.000 13.0190 526 CH2 55 ASP CB 223 +0.000 14.0270 CH2 +0.000 14.0270 527 C 55 ASP CG 224 +0.270 12.0110 C +0.270 12.0110 528 OM 55 ASP OD1 224 -0.635 15.9994 OM -0.635 15.9994 529 OM 55 ASP OD2 224 -0.635 15.9994 OM -0.635 15.9994 530 C 55 ASP C 225 +0.450 12.0110 C +0.450 12.0110 531 O 55 ASP O 225 -0.450 15.9994 O -0.450 15.9994 532 N 56 MET N 226 -0.310 14.0067 N -0.310 14.0067 533 H 56 MET H 226 +0.310 1.0080 H +0.310 1.0080 534 CH1 56 MET CA 227 +0.000 13.0190 CH1 +0.000 13.0190 535 CH2 56 MET CB 227 +0.000 14.0270 CH2 +0.000 14.0270 536 CH2 56 MET CG 228 +0.241 14.0270 CH2 +0.241 14.0270 537 S 56 MET SD 228 -0.482 32.0600 S -0.482 32.0600 538 CH3 56 MET CE 228 +0.241 15.0350 CH3 +0.241 15.0350 539 C 56 MET C 229 +0.450 12.0110 C +0.450 12.0110 540 O 56 MET O 229 -0.450 15.9994 O -0.450 15.9994 541 N 57 GLN N 230 -0.310 14.0067 N -0.310 14.0067 542 H 57 GLN H 230 +0.310 1.0080 H +0.310 1.0080 543 CH1 57 GLN CA 231 +0.000 13.0190 CH1 +0.000 13.0190 544 CH2 57 GLN CB 231 +0.000 14.0270 CH2 +0.000 14.0270 545 CH2 57 GLN CG 231 +0.000 14.0270 CH2 +0.000 14.0270 546 C 57 GLN CD 232 +0.290 12.0110 C +0.290 12.0110 547 O 57 GLN OE1 232 -0.450 15.9994 O -0.450 15.9994 548 NT 57 GLN NE2 232 -0.720 14.0067 NT -0.720 14.0067 549 H 57 GLN HE21 232 +0.440 1.0080 H +0.440 1.0080 550 H 57 GLN HE22 232 +0.440 1.0080 H +0.440 1.0080 551 C 57 GLN C 233 +0.450 12.0110 C +0.450 12.0110 552 O 57 GLN O 233 -0.450 15.9994 O -0.450 15.9994 553 N 58 GLY N 234 -0.310 14.0067 N -0.310 14.0067 554 H 58 GLY H 234 +0.310 1.0080 H +0.310 1.0080 555 CH2 58 GLY CA 235 +0.000 14.0270 CH2 +0.000 14.0270 556 C 58 GLY C 236 +0.450 12.0110 C +0.450 12.0110 557 O 58 GLY O 236 -0.450 15.9994 O -0.450 15.9994 558 N 59 VAL N 237 -0.310 14.0067 N -0.310 14.0067 559 H 59 VAL H 237 +0.310 1.0080 H +0.310 1.0080 560 CH1 59 VAL CA 238 +0.000 13.0190 CH1 +0.000 13.0190 561 CH1 59 VAL CB 238 +0.000 13.0190 CH1 +0.000 13.0190 562 CH3 59 VAL CG1 238 +0.000 15.0350 CH3 +0.000 15.0350 563 CH3 59 VAL CG2 238 +0.000 15.0350 CH3 +0.000 15.0350 564 C 59 VAL C 239 +0.450 12.0110 C +0.450 12.0110 565 O 59 VAL O 239 -0.450 15.9994 O -0.450 15.9994 566 N 60 VAL N 240 -0.310 14.0067 N -0.310 14.0067 567 H 60 VAL H 240 +0.310 1.0080 H +0.310 1.0080 568 CH1 60 VAL CA 241 +0.000 13.0190 CH1 +0.000 13.0190 569 CH1 60 VAL CB 241 +0.000 13.0190 CH1 +0.000 13.0190 570 CH3 60 VAL CG1 241 +0.000 15.0350 CH3 +0.000 15.0350 571 CH3 60 VAL CG2 241 +0.000 15.0350 CH3 +0.000 15.0350 572 C 60 VAL C 242 +0.450 12.0110 C +0.450 12.0110 573 O 60 VAL O 242 -0.450 15.9994 O -0.450 15.9994 574 N 61 THR N 243 -0.310 14.0067 N -0.310 14.0067 575 H 61 THR H 243 +0.310 1.0080 H +0.310 1.0080 576 CH1 61 THR CA 244 +0.000 13.0190 CH1 +0.000 13.0190 577 CH1 61 THR CB 245 +0.266 13.0190 CH1 +0.266 13.0190 578 OA 61 THR OG1 245 -0.674 15.9994 OA -0.674 15.9994 579 H 61 THR HG1 245 +0.408 1.0080 H +0.408 1.0080 580 CH3 61 THR CG2 246 +0.000 15.0350 CH3 +0.000 15.0350 581 C 61 THR C 247 +0.450 12.0110 C +0.450 12.0110 582 O 61 THR O 247 -0.450 15.9994 O -0.450 15.9994 583 N 62 ASP N 248 -0.310 14.0067 N -0.310 14.0067 584 H 62 ASP H 248 +0.310 1.0080 H +0.310 1.0080 585 CH1 62 ASP CA 249 +0.000 13.0190 CH1 +0.000 13.0190 586 CH2 62 ASP CB 249 +0.000 14.0270 CH2 +0.000 14.0270 587 C 62 ASP CG 250 +0.270 12.0110 C +0.270 12.0110 588 OM 62 ASP OD1 250 -0.635 15.9994 OM -0.635 15.9994 589 OM 62 ASP OD2 250 -0.635 15.9994 OM -0.635 15.9994 590 C 62 ASP C 251 +0.450 12.0110 C +0.450 12.0110 591 O 62 ASP O 251 -0.450 15.9994 O -0.450 15.9994 592 N 63 GLY N 252 -0.310 14.0067 N -0.310 14.0067 593 H 63 GLY H 252 +0.310 1.0080 H +0.310 1.0080 594 CH2 63 GLY CA 253 +0.000 14.0270 CH2 +0.000 14.0270 595 C 63 GLY C 254 +0.450 12.0110 C +0.450 12.0110 596 O 63 GLY O 254 -0.450 15.9994 O -0.450 15.9994 597 N 64 MET N 255 -0.310 14.0067 N -0.310 14.0067 598 H 64 MET H 255 +0.310 1.0080 H +0.310 1.0080 599 CH1 64 MET CA 256 +0.000 13.0190 CH1 +0.000 13.0190 600 CH2 64 MET CB 256 +0.000 14.0270 CH2 +0.000 14.0270 601 CH2 64 MET CG 257 +0.241 14.0270 CH2 +0.241 14.0270 602 S 64 MET SD 257 -0.482 32.0600 S -0.482 32.0600 603 CH3 64 MET CE 257 +0.241 15.0350 CH3 +0.241 15.0350 604 C 64 MET C 258 +0.450 12.0110 C +0.450 12.0110 605 O 64 MET O 258 -0.450 15.9994 O -0.450 15.9994 606 N 65 ALA N 259 -0.310 14.0067 N -0.310 14.0067 607 H 65 ALA H 259 +0.310 1.0080 H +0.310 1.0080 608 CH1 65 ALA CA 260 +0.000 13.0190 CH1 +0.000 13.0190 609 CH3 65 ALA CB 260 +0.000 15.0350 CH3 +0.000 15.0350 610 C 65 ALA C 261 +0.450 12.0110 C +0.450 12.0110 611 O 65 ALA O 261 -0.450 15.9994 O -0.450 15.9994 612 N 66 SER N 262 -0.310 14.0067 N -0.310 14.0067 613 H 66 SER H 262 +0.310 1.0080 H +0.310 1.0080 614 CH1 66 SER CA 263 +0.000 13.0190 CH1 +0.000 13.0190 615 CH2 66 SER CB 264 +0.266 14.0270 CH2 +0.266 14.0270 616 OA 66 SER OG 264 -0.674 15.9994 OA -0.674 15.9994 617 H 66 SER HG 264 +0.408 1.0080 H +0.408 1.0080 618 C 66 SER C 265 +0.450 12.0110 C +0.450 12.0110 619 O 66 SER O 265 -0.450 15.9994 O -0.450 15.9994 620 N 67 GLY N 266 -0.310 14.0067 N -0.310 14.0067 621 H 67 GLY H 266 +0.310 1.0080 H +0.310 1.0080 622 CH2 67 GLY CA 267 +0.000 14.0270 CH2 +0.000 14.0270 623 C 67 GLY C 268 +0.450 12.0110 C +0.450 12.0110 624 O 67 GLY O 268 -0.450 15.9994 O -0.450 15.9994 625 N 68 LEU N 269 -0.310 14.0067 N -0.310 14.0067 626 H 68 LEU H 269 +0.310 1.0080 H +0.310 1.0080 627 CH1 68 LEU CA 270 +0.000 13.0190 CH1 +0.000 13.0190 628 CH2 68 LEU CB 270 +0.000 14.0270 CH2 +0.000 14.0270 629 CH1 68 LEU CG 271 +0.000 13.0190 CH1 +0.000 13.0190 630 CH3 68 LEU CD1 271 +0.000 15.0350 CH3 +0.000 15.0350 631 CH3 68 LEU CD2 271 +0.000 15.0350 CH3 +0.000 15.0350 632 C 68 LEU C 272 +0.450 12.0110 C +0.450 12.0110 633 O 68 LEU O 272 -0.450 15.9994 O -0.450 15.9994 634 N 69 ASP N 273 -0.310 14.0067 N -0.310 14.0067 635 H 69 ASP H 273 +0.310 1.0080 H +0.310 1.0080 636 CH1 69 ASP CA 274 +0.000 13.0190 CH1 +0.000 13.0190 637 CH2 69 ASP CB 274 +0.000 14.0270 CH2 +0.000 14.0270 638 C 69 ASP CG 275 +0.270 12.0110 C +0.270 12.0110 639 OM 69 ASP OD1 275 -0.635 15.9994 OM -0.635 15.9994 640 OM 69 ASP OD2 275 -0.635 15.9994 OM -0.635 15.9994 641 C 69 ASP C 276 +0.450 12.0110 C +0.450 12.0110 642 O 69 ASP O 276 -0.450 15.9994 O -0.450 15.9994 643 N 70 LYS N 277 -0.310 14.0067 N -0.310 14.0067 644 H 70 LYS H 277 +0.310 1.0080 H +0.310 1.0080 645 CH1 70 LYS CA 278 +0.000 13.0190 CH1 +0.000 13.0190 646 CH2 70 LYS CB 278 +0.000 14.0270 CH2 +0.000 14.0270 647 CH2 70 LYS CG 279 +0.000 14.0270 CH2 +0.000 14.0270 648 CH2 70 LYS CD 279 +0.000 14.0270 CH2 +0.000 14.0270 649 CH2 70 LYS CE 280 +0.127 14.0270 CH2 +0.127 14.0270 650 NL 70 LYS NZ 280 +0.129 14.0067 NL +0.129 14.0067 651 H 70 LYS HZ1 280 +0.248 1.0080 H +0.248 1.0080 652 H 70 LYS HZ2 280 +0.248 1.0080 H +0.248 1.0080 653 H 70 LYS HZ3 280 +0.248 1.0080 H +0.248 1.0080 654 C 70 LYS C 281 +0.450 12.0110 C +0.450 12.0110 655 O 70 LYS O 281 -0.450 15.9994 O -0.450 15.9994 656 N 71 ASP N 282 -0.310 14.0067 N -0.310 14.0067 657 H 71 ASP H 282 +0.310 1.0080 H +0.310 1.0080 658 CH1 71 ASP CA 283 +0.000 13.0190 CH1 +0.000 13.0190 659 CH2 71 ASP CB 283 +0.000 14.0270 CH2 +0.000 14.0270 660 C 71 ASP CG 284 +0.270 12.0110 C +0.270 12.0110 661 OM 71 ASP OD1 284 -0.635 15.9994 OM -0.635 15.9994 662 OM 71 ASP OD2 284 -0.635 15.9994 OM -0.635 15.9994 663 C 71 ASP C 285 +0.450 12.0110 C +0.450 12.0110 664 O 71 ASP O 285 -0.450 15.9994 O -0.450 15.9994 665 N 72 TYR N 286 -0.310 14.0067 N -0.310 14.0067 666 H 72 TYR H 286 +0.310 1.0080 H +0.310 1.0080 667 CH1 72 TYR CA 287 +0.000 13.0190 CH1 +0.000 13.0190 668 CH2 72 TYR CB 287 +0.000 14.0270 CH2 +0.000 14.0270 669 C 72 TYR CG 287 +0.000 12.0110 C +0.000 12.0110 670 C 72 TYR CD1 288 -0.140 12.0110 C -0.140 12.0110 671 HC 72 TYR HD1 288 +0.140 1.0080 HC +0.140 1.0080 672 C 72 TYR CD2 289 -0.140 12.0110 C -0.140 12.0110 673 HC 72 TYR HD2 289 +0.140 1.0080 HC +0.140 1.0080 674 C 72 TYR CE1 290 -0.140 12.0110 C -0.140 12.0110 675 HC 72 TYR HE1 290 +0.140 1.0080 HC +0.140 1.0080 676 C 72 TYR CE2 291 -0.140 12.0110 C -0.140 12.0110 677 HC 72 TYR HE2 291 +0.140 1.0080 HC +0.140 1.0080 678 C 72 TYR CZ 292 +0.203 12.0110 C +0.203 12.0110 679 OA 72 TYR OH 292 -0.611 15.9994 OA -0.611 15.9994 680 H 72 TYR HH 292 +0.408 1.0080 H +0.408 1.0080 681 C 72 TYR C 293 +0.450 12.0110 C +0.450 12.0110 682 O 72 TYR O 293 -0.450 15.9994 O -0.450 15.9994 683 N 73 LEU N 294 -0.310 14.0067 N -0.310 14.0067 684 H 73 LEU H 294 +0.310 1.0080 H +0.310 1.0080 685 CH1 73 LEU CA 295 +0.000 13.0190 CH1 +0.000 13.0190 686 CH2 73 LEU CB 295 +0.000 14.0270 CH2 +0.000 14.0270 687 CH1 73 LEU CG 296 +0.000 13.0190 CH1 +0.000 13.0190 688 CH3 73 LEU CD1 296 +0.000 15.0350 CH3 +0.000 15.0350 689 CH3 73 LEU CD2 296 +0.000 15.0350 CH3 +0.000 15.0350 690 C 73 LEU C 297 +0.450 12.0110 C +0.450 12.0110 691 O 73 LEU O 297 -0.450 15.9994 O -0.450 15.9994 692 N 74 LYS N 298 -0.310 14.0067 N -0.310 14.0067 693 H 74 LYS H 298 +0.310 1.0080 H +0.310 1.0080 694 CH1 74 LYS CA 299 +0.000 13.0190 CH1 +0.000 13.0190 695 CH2 74 LYS CB 299 +0.000 14.0270 CH2 +0.000 14.0270 696 CH2 74 LYS CG 300 +0.000 14.0270 CH2 +0.000 14.0270 697 CH2 74 LYS CD 300 +0.000 14.0270 CH2 +0.000 14.0270 698 CH2 74 LYS CE 301 +0.127 14.0270 CH2 +0.127 14.0270 699 NL 74 LYS NZ 301 +0.129 14.0067 NL +0.129 14.0067 700 H 74 LYS HZ1 301 +0.248 1.0080 H +0.248 1.0080 701 H 74 LYS HZ2 301 +0.248 1.0080 H +0.248 1.0080 702 H 74 LYS HZ3 301 +0.248 1.0080 H +0.248 1.0080 703 C 74 LYS C 302 +0.450 12.0110 C +0.450 12.0110 704 O 74 LYS O 302 -0.450 15.9994 O -0.450 15.9994 705 N 75 PRO N 303 +0.000 14.0067 N +0.000 14.0067 706 CH1 75 PRO CA 304 +0.000 13.0190 CH1 +0.000 13.0190 707 CH2r 75 PRO CB 304 +0.000 14.0270 CH2r +0.000 14.0270 708 CH2r 75 PRO CG 305 +0.000 14.0270 CH2r +0.000 14.0270 709 CH2r 75 PRO CD 305 +0.000 14.0270 CH2r +0.000 14.0270 710 C 75 PRO C 306 +0.450 12.0110 C +0.450 12.0110 711 O 75 PRO O 306 -0.450 15.9994 O -0.450 15.9994 712 N 76 ASP N 307 -0.310 14.0067 N -0.310 14.0067 713 H 76 ASP H 307 +0.310 1.0080 H +0.310 1.0080 714 CH1 76 ASP CA 308 +0.000 13.0190 CH1 +0.000 13.0190 715 CH2 76 ASP CB 308 +0.000 14.0270 CH2 +0.000 14.0270 716 C 76 ASP CG 309 +0.270 12.0110 C +0.270 12.0110 717 OM 76 ASP OD1 309 -0.635 15.9994 OM -0.635 15.9994 718 OM 76 ASP OD2 309 -0.635 15.9994 OM -0.635 15.9994 719 C 76 ASP C 310 +0.450 12.0110 C +0.450 12.0110 720 O 76 ASP O 310 -0.450 15.9994 O -0.450 15.9994 721 N 77 ASP N 311 -0.310 14.0067 N -0.310 14.0067 722 H 77 ASP H 311 +0.310 1.0080 H +0.310 1.0080 723 CH1 77 ASP CA 312 +0.000 13.0190 CH1 +0.000 13.0190 724 CH2 77 ASP CB 312 +0.000 14.0270 CH2 +0.000 14.0270 725 C 77 ASP CG 313 +0.270 12.0110 C +0.270 12.0110 726 OM 77 ASP OD1 313 -0.635 15.9994 OM -0.635 15.9994 727 OM 77 ASP OD2 313 -0.635 15.9994 OM -0.635 15.9994 728 C 77 ASP C 314 +0.450 12.0110 C +0.450 12.0110 729 O 77 ASP O 314 -0.450 15.9994 O -0.450 15.9994 730 N 78 SER N 315 -0.310 14.0067 N -0.310 14.0067 731 H 78 SER H 315 +0.310 1.0080 H +0.310 1.0080 732 CH1 78 SER CA 316 +0.000 13.0190 CH1 +0.000 13.0190 733 CH2 78 SER CB 317 +0.266 14.0270 CH2 +0.266 14.0270 734 OA 78 SER OG 317 -0.674 15.9994 OA -0.674 15.9994 735 H 78 SER HG 317 +0.408 1.0080 H +0.408 1.0080 736 C 78 SER C 318 +0.450 12.0110 C +0.450 12.0110 737 O 78 SER O 318 -0.450 15.9994 O -0.450 15.9994 738 N 79 ARG N 319 -0.310 14.0067 N -0.310 14.0067 739 H 79 ARG H 319 +0.310 1.0080 H +0.310 1.0080 740 CH1 79 ARG CA 320 +0.000 13.0190 CH1 +0.000 13.0190 741 CH2 79 ARG CB 320 +0.000 14.0270 CH2 +0.000 14.0270 742 CH2 79 ARG CG 320 +0.000 14.0270 CH2 +0.000 14.0270 743 CH2 79 ARG CD 321 +0.090 14.0270 CH2 +0.090 14.0270 744 NE 79 ARG NE 321 -0.110 14.0067 NE -0.110 14.0067 745 H 79 ARG HE 321 +0.240 1.0080 H +0.240 1.0080 746 C 79 ARG CZ 321 +0.340 12.0110 C +0.340 12.0110 747 NZ 79 ARG NH1 321 -0.260 14.0067 NZ -0.260 14.0067 748 H 79 ARG HH11 321 +0.240 1.0080 H +0.240 1.0080 749 H 79 ARG HH12 321 +0.240 1.0080 H +0.240 1.0080 750 NZ 79 ARG NH2 321 -0.260 14.0067 NZ -0.260 14.0067 751 H 79 ARG HH21 321 +0.240 1.0080 H +0.240 1.0080 752 H 79 ARG HH22 321 +0.240 1.0080 H +0.240 1.0080 753 C 79 ARG C 322 +0.450 12.0110 C +0.450 12.0110 754 O 79 ARG O 322 -0.450 15.9994 O -0.450 15.9994 755 N 80 VAL N 323 -0.310 14.0067 N -0.310 14.0067 756 H 80 VAL H 323 +0.310 1.0080 H +0.310 1.0080 757 CH1 80 VAL CA 324 +0.000 13.0190 CH1 +0.000 13.0190 758 CH1 80 VAL CB 324 +0.000 13.0190 CH1 +0.000 13.0190 759 CH3 80 VAL CG1 324 +0.000 15.0350 CH3 +0.000 15.0350 760 CH3 80 VAL CG2 324 +0.000 15.0350 CH3 +0.000 15.0350 761 C 80 VAL C 325 +0.450 12.0110 C +0.450 12.0110 762 O 80 VAL O 325 -0.450 15.9994 O -0.450 15.9994 763 N 81 ILE N 326 -0.310 14.0067 N -0.310 14.0067 764 H 81 ILE H 326 +0.310 1.0080 H +0.310 1.0080 765 CH1 81 ILE CA 327 +0.000 13.0190 CH1 +0.000 13.0190 766 CH1 81 ILE CB 328 +0.000 13.0190 CH1 +0.000 13.0190 767 CH2 81 ILE CG1 328 +0.000 14.0270 CH2 +0.000 14.0270 768 CH3 81 ILE CG2 328 +0.000 15.0350 CH3 +0.000 15.0350 769 CH3 81 ILE CD 328 +0.000 15.0350 CH3 +0.000 15.0350 770 C 81 ILE C 329 +0.450 12.0110 C +0.450 12.0110 771 O 81 ILE O 329 -0.450 15.9994 O -0.450 15.9994 772 N 82 ALA N 330 -0.310 14.0067 N -0.310 14.0067 773 H 82 ALA H 330 +0.310 1.0080 H +0.310 1.0080 774 CH1 82 ALA CA 331 +0.000 13.0190 CH1 +0.000 13.0190 775 CH3 82 ALA CB 331 +0.000 15.0350 CH3 +0.000 15.0350 776 C 82 ALA C 332 +0.450 12.0110 C +0.450 12.0110 777 O 82 ALA O 332 -0.450 15.9994 O -0.450 15.9994 778 N 83 HIS N 333 -0.310 14.0067 N -0.310 14.0067 779 H 83 HIS H 333 +0.310 1.0080 H +0.310 1.0080 780 CH1 83 HIS CA 334 +0.000 13.0190 CH1 +0.000 13.0190 781 CH2 83 HIS CB 334 +0.000 14.0270 CH2 +0.000 14.0270 782 C 83 HIS CG 335 -0.02489 12.0110 C -0.01711 12.0110 783 NR 83 HIS ND1 335 +0.16797 14.0067 NR +0.09803 14.0067 784 H 83 HIS HD1 335 +0.30503 1.0080 H +0.30697 1.0080 785 C 83 HIS CD2 335 -0.05076 12.0110 C -0.03424 12.0110 786 HC 83 HIS HD2 335 +0.12009 1.0080 HC +0.12591 1.0080 787 C 83 HIS CE1 335 -0.17220 12.0110 C -0.11780 12.0110 788 HC 83 HIS HE1 335 +0.12009 1.0080 HC +0.12591 1.0080 789 NR 83 HIS NE2 335 -0.10900 14.0067 NR -0.24600 14.0067 790 C 83 HIS C 336 +0.450 12.0110 C +0.450 12.0110 791 O 83 HIS O 336 -0.450 15.9994 O -0.450 15.9994 792 N 84 THR N 337 -0.310 14.0067 N -0.310 14.0067 793 H 84 THR H 337 +0.310 1.0080 H +0.310 1.0080 794 CH1 84 THR CA 338 +0.000 13.0190 CH1 +0.000 13.0190 795 CH1 84 THR CB 339 +0.266 13.0190 CH1 +0.266 13.0190 796 OA 84 THR OG1 339 -0.674 15.9994 OA -0.674 15.9994 797 H 84 THR HG1 339 +0.408 1.0080 H +0.408 1.0080 798 CH3 84 THR CG2 340 +0.000 15.0350 CH3 +0.000 15.0350 799 C 84 THR C 341 +0.450 12.0110 C +0.450 12.0110 800 O 84 THR O 341 -0.450 15.9994 O -0.450 15.9994 801 N 85 LYS N 342 -0.310 14.0067 N -0.310 14.0067 802 H 85 LYS H 342 +0.310 1.0080 H +0.310 1.0080 803 CH1 85 LYS CA 343 +0.000 13.0190 CH1 +0.000 13.0190 804 CH2 85 LYS CB 343 +0.000 14.0270 CH2 +0.000 14.0270 805 CH2 85 LYS CG 344 +0.000 14.0270 CH2 +0.000 14.0270 806 CH2 85 LYS CD 344 +0.000 14.0270 CH2 +0.000 14.0270 807 CH2 85 LYS CE 345 +0.127 14.0270 CH2 +0.127 14.0270 808 NL 85 LYS NZ 345 +0.129 14.0067 NL +0.129 14.0067 809 H 85 LYS HZ1 345 +0.248 1.0080 H +0.248 1.0080 810 H 85 LYS HZ2 345 +0.248 1.0080 H +0.248 1.0080 811 H 85 LYS HZ3 345 +0.248 1.0080 H +0.248 1.0080 812 C 85 LYS C 346 +0.450 12.0110 C +0.450 12.0110 813 O 85 LYS O 346 -0.450 15.9994 O -0.450 15.9994 814 N 86 LEU N 347 -0.310 14.0067 N -0.310 14.0067 815 H 86 LEU H 347 +0.310 1.0080 H +0.310 1.0080 816 CH1 86 LEU CA 348 +0.000 13.0190 CH1 +0.000 13.0190 817 CH2 86 LEU CB 348 +0.000 14.0270 CH2 +0.000 14.0270 818 CH1 86 LEU CG 349 +0.000 13.0190 CH1 +0.000 13.0190 819 CH3 86 LEU CD1 349 +0.000 15.0350 CH3 +0.000 15.0350 820 CH3 86 LEU CD2 349 +0.000 15.0350 CH3 +0.000 15.0350 821 C 86 LEU C 350 +0.450 12.0110 C +0.450 12.0110 822 O 86 LEU O 350 -0.450 15.9994 O -0.450 15.9994 823 N 87 ILE N 351 -0.310 14.0067 N -0.310 14.0067 824 H 87 ILE H 351 +0.310 1.0080 H +0.310 1.0080 825 CH1 87 ILE CA 352 +0.000 13.0190 CH1 +0.000 13.0190 826 CH1 87 ILE CB 353 +0.000 13.0190 CH1 +0.000 13.0190 827 CH2 87 ILE CG1 353 +0.000 14.0270 CH2 +0.000 14.0270 828 CH3 87 ILE CG2 353 +0.000 15.0350 CH3 +0.000 15.0350 829 CH3 87 ILE CD 353 +0.000 15.0350 CH3 +0.000 15.0350 830 C 87 ILE C 354 +0.450 12.0110 C +0.450 12.0110 831 O 87 ILE O 354 -0.450 15.9994 O -0.450 15.9994 832 N 88 GLY N 355 -0.310 14.0067 N -0.310 14.0067 833 H 88 GLY H 355 +0.310 1.0080 H +0.310 1.0080 834 CH2 88 GLY CA 356 +0.000 14.0270 CH2 +0.000 14.0270 835 C 88 GLY C 357 +0.450 12.0110 C +0.450 12.0110 836 O 88 GLY O 357 -0.450 15.9994 O -0.450 15.9994 837 N 89 SER N 358 -0.310 14.0067 N -0.310 14.0067 838 H 89 SER H 358 +0.310 1.0080 H +0.310 1.0080 839 CH1 89 SER CA 359 +0.000 13.0190 CH1 +0.000 13.0190 840 CH2 89 SER CB 360 +0.266 14.0270 CH2 +0.266 14.0270 841 OA 89 SER OG 360 -0.674 15.9994 OA -0.674 15.9994 842 H 89 SER HG 360 +0.408 1.0080 H +0.408 1.0080 843 C 89 SER C 361 +0.450 12.0110 C +0.450 12.0110 844 O 89 SER O 361 -0.450 15.9994 O -0.450 15.9994 845 N 90 GLY N 362 -0.310 14.0067 N -0.310 14.0067 846 H 90 GLY H 362 +0.310 1.0080 H +0.310 1.0080 847 CH2 90 GLY CA 363 +0.000 14.0270 CH2 +0.000 14.0270 848 C 90 GLY C 364 +0.450 12.0110 C +0.450 12.0110 849 O 90 GLY O 364 -0.450 15.9994 O -0.450 15.9994 850 N 91 GLU N 365 -0.310 14.0067 N -0.310 14.0067 851 H 91 GLU H 365 +0.310 1.0080 H +0.310 1.0080 852 CH1 91 GLU CA 366 +0.000 13.0190 CH1 +0.000 13.0190 853 CH2 91 GLU CB 366 +0.000 14.0270 CH2 +0.000 14.0270 854 CH2 91 GLU CG 366 +0.000 14.0270 CH2 +0.000 14.0270 855 C 91 GLU CD 367 +0.270 12.0110 C +0.270 12.0110 856 OM 91 GLU OE1 367 -0.635 15.9994 OM -0.635 15.9994 857 OM 91 GLU OE2 367 -0.635 15.9994 OM -0.635 15.9994 858 C 91 GLU C 368 +0.450 12.0110 C +0.450 12.0110 859 O 91 GLU O 368 -0.450 15.9994 O -0.450 15.9994 860 N 92 LYS N 369 -0.310 14.0067 N -0.310 14.0067 861 H 92 LYS H 369 +0.310 1.0080 H +0.310 1.0080 862 CH1 92 LYS CA 370 +0.000 13.0190 CH1 +0.000 13.0190 863 CH2 92 LYS CB 370 +0.000 14.0270 CH2 +0.000 14.0270 864 CH2 92 LYS CG 371 +0.000 14.0270 CH2 +0.000 14.0270 865 CH2 92 LYS CD 371 +0.000 14.0270 CH2 +0.000 14.0270 866 CH2 92 LYS CE 372 +0.127 14.0270 CH2 +0.127 14.0270 867 NL 92 LYS NZ 372 +0.129 14.0067 NL +0.129 14.0067 868 H 92 LYS HZ1 372 +0.248 1.0080 H +0.248 1.0080 869 H 92 LYS HZ2 372 +0.248 1.0080 H +0.248 1.0080 870 H 92 LYS HZ3 372 +0.248 1.0080 H +0.248 1.0080 871 C 92 LYS C 373 +0.450 12.0110 C +0.450 12.0110 872 O 92 LYS O 373 -0.450 15.9994 O -0.450 15.9994 873 N 93 ASP N 374 -0.310 14.0067 N -0.310 14.0067 874 H 93 ASP H 374 +0.310 1.0080 H +0.310 1.0080 875 CH1 93 ASP CA 375 +0.000 13.0190 CH1 +0.000 13.0190 876 CH2 93 ASP CB 375 +0.000 14.0270 CH2 +0.000 14.0270 877 C 93 ASP CG 376 +0.270 12.0110 C +0.270 12.0110 878 OM 93 ASP OD1 376 -0.635 15.9994 OM -0.635 15.9994 879 OM 93 ASP OD2 376 -0.635 15.9994 OM -0.635 15.9994 880 C 93 ASP C 377 +0.450 12.0110 C +0.450 12.0110 881 O 93 ASP O 377 -0.450 15.9994 O -0.450 15.9994 882 N 94 SER N 378 -0.310 14.0067 N -0.310 14.0067 883 H 94 SER H 378 +0.310 1.0080 H +0.310 1.0080 884 CH1 94 SER CA 379 +0.000 13.0190 CH1 +0.000 13.0190 885 CH2 94 SER CB 380 +0.266 14.0270 CH2 +0.266 14.0270 886 OA 94 SER OG 380 -0.674 15.9994 OA -0.674 15.9994 887 H 94 SER HG 380 +0.408 1.0080 H +0.408 1.0080 888 C 94 SER C 381 +0.450 12.0110 C +0.450 12.0110 889 O 94 SER O 381 -0.450 15.9994 O -0.450 15.9994 890 N 95 VAL N 382 -0.310 14.0067 N -0.310 14.0067 891 H 95 VAL H 382 +0.310 1.0080 H +0.310 1.0080 892 CH1 95 VAL CA 383 +0.000 13.0190 CH1 +0.000 13.0190 893 CH1 95 VAL CB 383 +0.000 13.0190 CH1 +0.000 13.0190 894 CH3 95 VAL CG1 383 +0.000 15.0350 CH3 +0.000 15.0350 895 CH3 95 VAL CG2 383 +0.000 15.0350 CH3 +0.000 15.0350 896 C 95 VAL C 384 +0.450 12.0110 C +0.450 12.0110 897 O 95 VAL O 384 -0.450 15.9994 O -0.450 15.9994 898 N 96 THR N 385 -0.310 14.0067 N -0.310 14.0067 899 H 96 THR H 385 +0.310 1.0080 H +0.310 1.0080 900 CH1 96 THR CA 386 +0.000 13.0190 CH1 +0.000 13.0190 901 CH1 96 THR CB 387 +0.266 13.0190 CH1 +0.266 13.0190 902 OA 96 THR OG1 387 -0.674 15.9994 OA -0.674 15.9994 903 H 96 THR HG1 387 +0.408 1.0080 H +0.408 1.0080 904 CH3 96 THR CG2 388 +0.000 15.0350 CH3 +0.000 15.0350 905 C 96 THR C 389 +0.450 12.0110 C +0.450 12.0110 906 O 96 THR O 389 -0.450 15.9994 O -0.450 15.9994 907 N 97 PHE N 390 -0.310 14.0067 N -0.310 14.0067 908 H 97 PHE H 390 +0.310 1.0080 H +0.310 1.0080 909 CH1 97 PHE CA 391 +0.000 13.0190 CH1 +0.000 13.0190 910 CH2 97 PHE CB 391 +0.000 14.0270 CH2 +0.000 14.0270 911 C 97 PHE CG 391 +0.000 12.0110 C +0.000 12.0110 912 C 97 PHE CD1 392 -0.140 12.0110 C -0.140 12.0110 913 HC 97 PHE HD1 392 +0.140 1.0080 HC +0.140 1.0080 914 C 97 PHE CD2 393 -0.140 12.0110 C -0.140 12.0110 915 HC 97 PHE HD2 393 +0.140 1.0080 HC +0.140 1.0080 916 C 97 PHE CE1 394 -0.140 12.0110 C -0.140 12.0110 917 HC 97 PHE HE1 394 +0.140 1.0080 HC +0.140 1.0080 918 C 97 PHE CE2 395 -0.140 12.0110 C -0.140 12.0110 919 HC 97 PHE HE2 395 +0.140 1.0080 HC +0.140 1.0080 920 C 97 PHE CZ 396 -0.140 12.0110 C -0.140 12.0110 921 HC 97 PHE HZ 396 +0.140 1.0080 HC +0.140 1.0080 922 C 97 PHE C 397 +0.450 12.0110 C +0.450 12.0110 923 O 97 PHE O 397 -0.450 15.9994 O -0.450 15.9994 924 N 98 ASP N 398 -0.310 14.0067 N -0.310 14.0067 925 H 98 ASP H 398 +0.310 1.0080 H +0.310 1.0080 926 CH1 98 ASP CA 399 +0.000 13.0190 CH1 +0.000 13.0190 927 CH2 98 ASP CB 399 +0.000 14.0270 CH2 +0.000 14.0270 928 C 98 ASP CG 400 +0.270 12.0110 C +0.270 12.0110 929 OM 98 ASP OD1 400 -0.635 15.9994 OM -0.635 15.9994 930 OM 98 ASP OD2 400 -0.635 15.9994 OM -0.635 15.9994 931 C 98 ASP C 401 +0.450 12.0110 C +0.450 12.0110 932 O 98 ASP O 401 -0.450 15.9994 O -0.450 15.9994 933 N 99 VAL N 402 -0.310 14.0067 N -0.310 14.0067 934 H 99 VAL H 402 +0.310 1.0080 H +0.310 1.0080 935 CH1 99 VAL CA 403 +0.000 13.0190 CH1 +0.000 13.0190 936 CH1 99 VAL CB 403 +0.000 13.0190 CH1 +0.000 13.0190 937 CH3 99 VAL CG1 403 +0.000 15.0350 CH3 +0.000 15.0350 938 CH3 99 VAL CG2 403 +0.000 15.0350 CH3 +0.000 15.0350 939 C 99 VAL C 404 +0.450 12.0110 C +0.450 12.0110 940 O 99 VAL O 404 -0.450 15.9994 O -0.450 15.9994 941 N 100 SER N 405 -0.310 14.0067 N -0.310 14.0067 942 H 100 SER H 405 +0.310 1.0080 H +0.310 1.0080 943 CH1 100 SER CA 406 +0.000 13.0190 CH1 +0.000 13.0190 944 CH2 100 SER CB 407 +0.266 14.0270 CH2 +0.266 14.0270 945 OA 100 SER OG 407 -0.674 15.9994 OA -0.674 15.9994 946 H 100 SER HG 407 +0.408 1.0080 H +0.408 1.0080 947 C 100 SER C 408 +0.450 12.0110 C +0.450 12.0110 948 O 100 SER O 408 -0.450 15.9994 O -0.450 15.9994 949 N 101 LYS N 409 -0.310 14.0067 N -0.310 14.0067 950 H 101 LYS H 409 +0.310 1.0080 H +0.310 1.0080 951 CH1 101 LYS CA 410 +0.000 13.0190 CH1 +0.000 13.0190 952 CH2 101 LYS CB 410 +0.000 14.0270 CH2 +0.000 14.0270 953 CH2 101 LYS CG 411 +0.000 14.0270 CH2 +0.000 14.0270 954 CH2 101 LYS CD 411 +0.000 14.0270 CH2 +0.000 14.0270 955 CH2 101 LYS CE 412 +0.127 14.0270 CH2 +0.127 14.0270 956 NL 101 LYS NZ 412 +0.129 14.0067 NL +0.129 14.0067 957 H 101 LYS HZ1 412 +0.248 1.0080 H +0.248 1.0080 958 H 101 LYS HZ2 412 +0.248 1.0080 H +0.248 1.0080 959 H 101 LYS HZ3 412 +0.248 1.0080 H +0.248 1.0080 960 C 101 LYS C 413 +0.450 12.0110 C +0.450 12.0110 961 O 101 LYS O 413 -0.450 15.9994 O -0.450 15.9994 962 N 102 LEU N 414 -0.310 14.0067 N -0.310 14.0067 963 H 102 LEU H 414 +0.310 1.0080 H +0.310 1.0080 964 CH1 102 LEU CA 415 +0.000 13.0190 CH1 +0.000 13.0190 965 CH2 102 LEU CB 415 +0.000 14.0270 CH2 +0.000 14.0270 966 CH1 102 LEU CG 416 +0.000 13.0190 CH1 +0.000 13.0190 967 CH3 102 LEU CD1 416 +0.000 15.0350 CH3 +0.000 15.0350 968 CH3 102 LEU CD2 416 +0.000 15.0350 CH3 +0.000 15.0350 969 C 102 LEU C 417 +0.450 12.0110 C +0.450 12.0110 970 O 102 LEU O 417 -0.450 15.9994 O -0.450 15.9994 971 N 103 LYS N 418 -0.310 14.0067 N -0.310 14.0067 972 H 103 LYS H 418 +0.310 1.0080 H +0.310 1.0080 973 CH1 103 LYS CA 419 +0.000 13.0190 CH1 +0.000 13.0190 974 CH2 103 LYS CB 419 +0.000 14.0270 CH2 +0.000 14.0270 975 CH2 103 LYS CG 420 +0.000 14.0270 CH2 +0.000 14.0270 976 CH2 103 LYS CD 420 +0.000 14.0270 CH2 +0.000 14.0270 977 CH2 103 LYS CE 421 +0.127 14.0270 CH2 +0.127 14.0270 978 NL 103 LYS NZ 421 +0.129 14.0067 NL +0.129 14.0067 979 H 103 LYS HZ1 421 +0.248 1.0080 H +0.248 1.0080 980 H 103 LYS HZ2 421 +0.248 1.0080 H +0.248 1.0080 981 H 103 LYS HZ3 421 +0.248 1.0080 H +0.248 1.0080 982 C 103 LYS C 422 +0.450 12.0110 C +0.450 12.0110 983 O 103 LYS O 422 -0.450 15.9994 O -0.450 15.9994 984 N 104 GLU N 423 -0.310 14.0067 N -0.310 14.0067 985 H 104 GLU H 423 +0.310 1.0080 H +0.310 1.0080 986 CH1 104 GLU CA 424 +0.000 13.0190 CH1 +0.000 13.0190 987 CH2 104 GLU CB 424 +0.000 14.0270 CH2 +0.000 14.0270 988 CH2 104 GLU CG 424 +0.000 14.0270 CH2 +0.000 14.0270 989 C 104 GLU CD 425 +0.270 12.0110 C +0.270 12.0110 990 OM 104 GLU OE1 425 -0.635 15.9994 OM -0.635 15.9994 991 OM 104 GLU OE2 425 -0.635 15.9994 OM -0.635 15.9994 992 C 104 GLU C 426 +0.450 12.0110 C +0.450 12.0110 993 O 104 GLU O 426 -0.450 15.9994 O -0.450 15.9994 994 N 105 GLY N 427 -0.310 14.0067 N -0.310 14.0067 995 H 105 GLY H 427 +0.310 1.0080 H +0.310 1.0080 996 CH2 105 GLY CA 428 +0.000 14.0270 CH2 +0.000 14.0270 997 C 105 GLY C 429 +0.450 12.0110 C +0.450 12.0110 998 O 105 GLY O 429 -0.450 15.9994 O -0.450 15.9994 999 N 106 GLU N 430 -0.310 14.0067 N -0.310 14.0067 1000 H 106 GLU H 430 +0.310 1.0080 H +0.310 1.0080 1001 CH1 106 GLU CA 431 +0.000 13.0190 CH1 +0.000 13.0190 1002 CH2 106 GLU CB 431 +0.000 14.0270 CH2 +0.000 14.0270 1003 CH2 106 GLU CG 431 +0.000 14.0270 CH2 +0.000 14.0270 1004 C 106 GLU CD 432 +0.270 12.0110 C +0.270 12.0110 1005 OM 106 GLU OE1 432 -0.635 15.9994 OM -0.635 15.9994 1006 OM 106 GLU OE2 432 -0.635 15.9994 OM -0.635 15.9994 1007 C 106 GLU C 433 +0.450 12.0110 C +0.450 12.0110 1008 O 106 GLU O 433 -0.450 15.9994 O -0.450 15.9994 1009 N 107 GLN N 434 -0.310 14.0067 N -0.310 14.0067 1010 H 107 GLN H 434 +0.310 1.0080 H +0.310 1.0080 1011 CH1 107 GLN CA 435 +0.000 13.0190 CH1 +0.000 13.0190 1012 CH2 107 GLN CB 435 +0.000 14.0270 CH2 +0.000 14.0270 1013 CH2 107 GLN CG 435 +0.000 14.0270 CH2 +0.000 14.0270 1014 C 107 GLN CD 436 +0.290 12.0110 C +0.290 12.0110 1015 O 107 GLN OE1 436 -0.450 15.9994 O -0.450 15.9994 1016 NT 107 GLN NE2 436 -0.720 14.0067 NT -0.720 14.0067 1017 H 107 GLN HE21 436 +0.440 1.0080 H +0.440 1.0080 1018 H 107 GLN HE22 436 +0.440 1.0080 H +0.440 1.0080 1019 C 107 GLN C 437 +0.450 12.0110 C +0.450 12.0110 1020 O 107 GLN O 437 -0.450 15.9994 O -0.450 15.9994 1021 N 108 TYR N 438 -0.310 14.0067 N -0.310 14.0067 1022 H 108 TYR H 438 +0.310 1.0080 H +0.310 1.0080 1023 CH1 108 TYR CA 439 +0.000 13.0190 CH1 +0.000 13.0190 1024 CH2 108 TYR CB 439 +0.000 14.0270 CH2 +0.000 14.0270 1025 C 108 TYR CG 439 +0.000 12.0110 C +0.000 12.0110 1026 C 108 TYR CD1 440 -0.140 12.0110 C -0.140 12.0110 1027 HC 108 TYR HD1 440 +0.140 1.0080 HC +0.140 1.0080 1028 C 108 TYR CD2 441 -0.140 12.0110 C -0.140 12.0110 1029 HC 108 TYR HD2 441 +0.140 1.0080 HC +0.140 1.0080 1030 C 108 TYR CE1 442 -0.140 12.0110 C -0.140 12.0110 1031 HC 108 TYR HE1 442 +0.140 1.0080 HC +0.140 1.0080 1032 C 108 TYR CE2 443 -0.140 12.0110 C -0.140 12.0110 1033 HC 108 TYR HE2 443 +0.140 1.0080 HC +0.140 1.0080 1034 C 108 TYR CZ 444 +0.203 12.0110 C +0.203 12.0110 1035 OA 108 TYR OH 444 -0.611 15.9994 OA -0.611 15.9994 1036 H 108 TYR HH 444 +0.408 1.0080 H +0.408 1.0080 1037 C 108 TYR C 445 +0.450 12.0110 C +0.450 12.0110 1038 O 108 TYR O 445 -0.450 15.9994 O -0.450 15.9994 1039 N 109 MET N 446 -0.310 14.0067 N -0.310 14.0067 1040 H 109 MET H 446 +0.310 1.0080 H +0.310 1.0080 1041 CH1 109 MET CA 447 +0.000 13.0190 CH1 +0.000 13.0190 1042 CH2 109 MET CB 447 +0.000 14.0270 CH2 +0.000 14.0270 1043 CH2 109 MET CG 448 +0.241 14.0270 CH2 +0.241 14.0270 1044 S 109 MET SD 448 -0.482 32.0600 S -0.482 32.0600 1045 CH3 109 MET CE 448 +0.241 15.0350 CH3 +0.241 15.0350 1046 C 109 MET C 449 +0.450 12.0110 C +0.450 12.0110 1047 O 109 MET O 449 -0.450 15.9994 O -0.450 15.9994 1048 N 110 PHE N 450 -0.310 14.0067 N -0.310 14.0067 1049 H 110 PHE H 450 +0.310 1.0080 H +0.310 1.0080 1050 CH1 110 PHE CA 451 +0.000 13.0190 CH1 +0.000 13.0190 1051 CH2 110 PHE CB 451 +0.000 14.0270 CH2 +0.000 14.0270 1052 C 110 PHE CG 451 +0.000 12.0110 C +0.000 12.0110 1053 C 110 PHE CD1 452 -0.140 12.0110 C -0.140 12.0110 1054 HC 110 PHE HD1 452 +0.140 1.0080 HC +0.140 1.0080 1055 C 110 PHE CD2 453 -0.140 12.0110 C -0.140 12.0110 1056 HC 110 PHE HD2 453 +0.140 1.0080 HC +0.140 1.0080 1057 C 110 PHE CE1 454 -0.140 12.0110 C -0.140 12.0110 1058 HC 110 PHE HE1 454 +0.140 1.0080 HC +0.140 1.0080 1059 C 110 PHE CE2 455 -0.140 12.0110 C -0.140 12.0110 1060 HC 110 PHE HE2 455 +0.140 1.0080 HC +0.140 1.0080 1061 C 110 PHE CZ 456 -0.140 12.0110 C -0.140 12.0110 1062 HC 110 PHE HZ 456 +0.140 1.0080 HC +0.140 1.0080 1063 C 110 PHE C 457 +0.450 12.0110 C +0.450 12.0110 1064 O 110 PHE O 457 -0.450 15.9994 O -0.450 15.9994 1065 N 111 PHE N 458 -0.310 14.0067 N -0.310 14.0067 1066 H 111 PHE H 458 +0.310 1.0080 H +0.310 1.0080 1067 CH1 111 PHE CA 459 +0.000 13.0190 CH1 +0.000 13.0190 1068 CH2 111 PHE CB 459 +0.000 14.0270 CH2 +0.000 14.0270 1069 C 111 PHE CG 459 +0.000 12.0110 C +0.000 12.0110 1070 C 111 PHE CD1 460 -0.140 12.0110 C -0.140 12.0110 1071 HC 111 PHE HD1 460 +0.140 1.0080 HC +0.140 1.0080 1072 C 111 PHE CD2 461 -0.140 12.0110 C -0.140 12.0110 1073 HC 111 PHE HD2 461 +0.140 1.0080 HC +0.140 1.0080 1074 C 111 PHE CE1 462 -0.140 12.0110 C -0.140 12.0110 1075 HC 111 PHE HE1 462 +0.140 1.0080 HC +0.140 1.0080 1076 C 111 PHE CE2 463 -0.140 12.0110 C -0.140 12.0110 1077 HC 111 PHE HE2 463 +0.140 1.0080 HC +0.140 1.0080 1078 C 111 PHE CZ 464 -0.140 12.0110 C -0.140 12.0110 1079 HC 111 PHE HZ 464 +0.140 1.0080 HC +0.140 1.0080 1080 C 111 PHE C 465 +0.450 12.0110 C +0.450 12.0110 1081 O 111 PHE O 465 -0.450 15.9994 O -0.450 15.9994 1082 N 112 CYS2 N 466 -0.310 14.0067 N -0.310 14.0067 1083 H 112 CYS2 H 466 +0.310 1.0080 H +0.310 1.0080 1084 CH1 112 CYS2 CA 467 +0.000 13.0190 CH1 +0.000 13.0190 1085 CH2 112 CYS2 CB 467 -0.08894 14.0270 CH2 -0.01706 14.0270 1086 S 112 CYS2 SG 467 -0.35777 32.0600 S -0.07023 32.0600 1087 C 112 CYS2 C 468 +0.450 12.0110 C +0.450 12.0110 1088 O 112 CYS2 O 468 -0.450 15.9994 O -0.450 15.9994 1089 N 113 THR N 469 -0.310 14.0067 N -0.310 14.0067 1090 H 113 THR H 469 +0.310 1.0080 H +0.310 1.0080 1091 CH1 113 THR CA 470 +0.000 13.0190 CH1 +0.000 13.0190 1092 CH1 113 THR CB 471 +0.266 13.0190 CH1 +0.266 13.0190 1093 OA 113 THR OG1 471 -0.674 15.9994 OA -0.674 15.9994 1094 H 113 THR HG1 471 +0.408 1.0080 H +0.408 1.0080 1095 CH3 113 THR CG2 472 +0.000 15.0350 CH3 +0.000 15.0350 1096 C 113 THR C 473 +0.450 12.0110 C +0.450 12.0110 1097 O 113 THR O 473 -0.450 15.9994 O -0.450 15.9994 1098 N 114 PHE N 474 -0.310 14.0067 N -0.310 14.0067 1099 H 114 PHE H 474 +0.310 1.0080 H +0.310 1.0080 1100 CH1 114 PHE CA 475 +0.000 13.0190 CH1 +0.000 13.0190 1101 CH2 114 PHE CB 475 +0.000 14.0270 CH2 +0.000 14.0270 1102 C 114 PHE CG 475 +0.000 12.0110 C +0.000 12.0110 1103 C 114 PHE CD1 476 -0.140 12.0110 C -0.140 12.0110 1104 HC 114 PHE HD1 476 +0.140 1.0080 HC +0.140 1.0080 1105 C 114 PHE CD2 477 -0.140 12.0110 C -0.140 12.0110 1106 HC 114 PHE HD2 477 +0.140 1.0080 HC +0.140 1.0080 1107 C 114 PHE CE1 478 -0.140 12.0110 C -0.140 12.0110 1108 HC 114 PHE HE1 478 +0.140 1.0080 HC +0.140 1.0080 1109 C 114 PHE CE2 479 -0.140 12.0110 C -0.140 12.0110 1110 HC 114 PHE HE2 479 +0.140 1.0080 HC +0.140 1.0080 1111 C 114 PHE CZ 480 -0.140 12.0110 C -0.140 12.0110 1112 HC 114 PHE HZ 480 +0.140 1.0080 HC +0.140 1.0080 1113 C 114 PHE C 481 +0.450 12.0110 C +0.450 12.0110 1114 O 114 PHE O 481 -0.450 15.9994 O -0.450 15.9994 1115 N 115 PRO N 482 +0.000 14.0067 N +0.000 14.0067 1116 CH1 115 PRO CA 483 +0.000 13.0190 CH1 +0.000 13.0190 1117 CH2r 115 PRO CB 483 +0.000 14.0270 CH2r +0.000 14.0270 1118 CH2r 115 PRO CG 484 +0.000 14.0270 CH2r +0.000 14.0270 1119 CH2r 115 PRO CD 484 +0.000 14.0270 CH2r +0.000 14.0270 1120 C 115 PRO C 485 +0.450 12.0110 C +0.450 12.0110 1121 O 115 PRO O 485 -0.450 15.9994 O -0.450 15.9994 1122 N 116 GLY N 486 -0.310 14.0067 N -0.310 14.0067 1123 H 116 GLY H 486 +0.310 1.0080 H +0.310 1.0080 1124 CH2 116 GLY CA 487 +0.000 14.0270 CH2 +0.000 14.0270 1125 C 116 GLY C 488 +0.450 12.0110 C +0.450 12.0110 1126 O 116 GLY O 488 -0.450 15.9994 O -0.450 15.9994 1127 N 117 HIS N 489 -0.310 14.0067 N -0.310 14.0067 1128 H 117 HIS H 489 +0.310 1.0080 H +0.310 1.0080 1129 CH1 117 HIS CA 490 +0.000 13.0190 CH1 +0.000 13.0190 1130 CH2 117 HIS CB 490 +0.000 14.0270 CH2 +0.000 14.0270 1131 C 117 HIS CG 491 -0.01710 12.0110 C -0.02390 12.0110 1132 NR 117 HIS ND1 491 -0.22609 14.0067 NR -0.09591 14.0067 1133 C 117 HIS CD2 491 -0.03420 12.0110 C -0.04780 12.0110 1134 HC 117 HIS HD2 491 +0.12593 1.0080 HC +0.12107 1.0080 1135 C 117 HIS CE1 491 -0.11571 12.0110 C -0.16429 12.0110 1136 HC 117 HIS HE1 491 +0.12593 1.0080 HC +0.12107 1.0080 1137 NR 117 HIS NE2 491 +0.07274 14.0067 NR +0.12326 14.0067 1138 H 117 HIS HE2 491 +0.30697 1.0080 H +0.30503 1.0080 1139 C 117 HIS C 492 +0.450 12.0110 C +0.450 12.0110 1140 O 117 HIS O 492 -0.450 15.9994 O -0.450 15.9994 1141 N 118 SER N 493 -0.310 14.0067 N -0.310 14.0067 1142 H 118 SER H 493 +0.310 1.0080 H +0.310 1.0080 1143 CH1 118 SER CA 494 +0.000 13.0190 CH1 +0.000 13.0190 1144 CH2 118 SER CB 495 +0.266 14.0270 CH2 +0.266 14.0270 1145 OA 118 SER OG 495 -0.674 15.9994 OA -0.674 15.9994 1146 H 118 SER HG 495 +0.408 1.0080 H +0.408 1.0080 1147 C 118 SER C 496 +0.450 12.0110 C +0.450 12.0110 1148 O 118 SER O 496 -0.450 15.9994 O -0.450 15.9994 1149 N 119 ALA N 497 -0.310 14.0067 N -0.310 14.0067 1150 H 119 ALA H 497 +0.310 1.0080 H +0.310 1.0080 1151 CH1 119 ALA CA 498 +0.000 13.0190 CH1 +0.000 13.0190 1152 CH3 119 ALA CB 498 +0.000 15.0350 CH3 +0.000 15.0350 1153 C 119 ALA C 499 +0.450 12.0110 C +0.450 12.0110 1154 O 119 ALA O 499 -0.450 15.9994 O -0.450 15.9994 1155 N 120 LEU N 500 -0.310 14.0067 N -0.310 14.0067 1156 H 120 LEU H 500 +0.310 1.0080 H +0.310 1.0080 1157 CH1 120 LEU CA 501 +0.000 13.0190 CH1 +0.000 13.0190 1158 CH2 120 LEU CB 501 +0.000 14.0270 CH2 +0.000 14.0270 1159 CH1 120 LEU CG 502 +0.000 13.0190 CH1 +0.000 13.0190 1160 CH3 120 LEU CD1 502 +0.000 15.0350 CH3 +0.000 15.0350 1161 CH3 120 LEU CD2 502 +0.000 15.0350 CH3 +0.000 15.0350 1162 C 120 LEU C 503 +0.450 12.0110 C +0.450 12.0110 1163 O 120 LEU O 503 -0.450 15.9994 O -0.450 15.9994 1164 N 121 MET N 504 -0.310 14.0067 N -0.310 14.0067 1165 H 121 MET H 504 +0.310 1.0080 H +0.310 1.0080 1166 CH1 121 MET CA 505 +0.000 13.0190 CH1 +0.000 13.0190 1167 CH2 121 MET CB 505 +0.000 14.0270 CH2 +0.000 14.0270 1168 CH2 121 MET CG 506 +0.241 14.0270 CH2 +0.241 14.0270 1169 S 121 MET SD 506 -0.46219 32.0600 S -0.40681 32.0600 1170 CH3 121 MET CE 506 +0.241 15.0350 CH3 +0.241 15.0350 1171 C 121 MET C 507 +0.450 12.0110 C +0.450 12.0110 1172 O 121 MET O 507 -0.450 15.9994 O -0.450 15.9994 1173 N 122 LYS N 508 -0.310 14.0067 N -0.310 14.0067 1174 H 122 LYS H 508 +0.310 1.0080 H +0.310 1.0080 1175 CH1 122 LYS CA 509 +0.000 13.0190 CH1 +0.000 13.0190 1176 CH2 122 LYS CB 509 +0.000 14.0270 CH2 +0.000 14.0270 1177 CH2 122 LYS CG 510 +0.000 14.0270 CH2 +0.000 14.0270 1178 CH2 122 LYS CD 510 +0.000 14.0270 CH2 +0.000 14.0270 1179 CH2 122 LYS CE 511 +0.127 14.0270 CH2 +0.127 14.0270 1180 NL 122 LYS NZ 511 +0.129 14.0067 NL +0.129 14.0067 1181 H 122 LYS HZ1 511 +0.248 1.0080 H +0.248 1.0080 1182 H 122 LYS HZ2 511 +0.248 1.0080 H +0.248 1.0080 1183 H 122 LYS HZ3 511 +0.248 1.0080 H +0.248 1.0080 1184 C 122 LYS C 512 +0.450 12.0110 C +0.450 12.0110 1185 O 122 LYS O 512 -0.450 15.9994 O -0.450 15.9994 1186 N 123 GLY N 513 -0.310 14.0067 N -0.310 14.0067 1187 H 123 GLY H 513 +0.310 1.0080 H +0.310 1.0080 1188 CH2 123 GLY CA 514 +0.000 14.0270 CH2 +0.000 14.0270 1189 C 123 GLY C 515 +0.450 12.0110 C +0.450 12.0110 1190 O 123 GLY O 515 -0.450 15.9994 O -0.450 15.9994 1191 N 124 THR N 516 -0.310 14.0067 N -0.310 14.0067 1192 H 124 THR H 516 +0.310 1.0080 H +0.310 1.0080 1193 CH1 124 THR CA 517 +0.000 13.0190 CH1 +0.000 13.0190 1194 CH1 124 THR CB 518 +0.266 13.0190 CH1 +0.266 13.0190 1195 OA 124 THR OG1 518 -0.674 15.9994 OA -0.674 15.9994 1196 H 124 THR HG1 518 +0.408 1.0080 H +0.408 1.0080 1197 CH3 124 THR CG2 519 +0.000 15.0350 CH3 +0.000 15.0350 1198 C 124 THR C 520 +0.450 12.0110 C +0.450 12.0110 1199 O 124 THR O 520 -0.450 15.9994 O -0.450 15.9994 1200 N 125 LEU N 521 -0.310 14.0067 N -0.310 14.0067 1201 H 125 LEU H 521 +0.310 1.0080 H +0.310 1.0080 1202 CH1 125 LEU CA 522 +0.000 13.0190 CH1 +0.000 13.0190 1203 CH2 125 LEU CB 522 +0.000 14.0270 CH2 +0.000 14.0270 1204 CH1 125 LEU CG 523 +0.000 13.0190 CH1 +0.000 13.0190 1205 CH3 125 LEU CD1 523 +0.000 15.0350 CH3 +0.000 15.0350 1206 CH3 125 LEU CD2 523 +0.000 15.0350 CH3 +0.000 15.0350 1207 C 125 LEU C 524 +0.450 12.0110 C +0.450 12.0110 1208 O 125 LEU O 524 -0.450 15.9994 O -0.450 15.9994 1209 N 126 THR N 525 -0.310 14.0067 N -0.310 14.0067 1210 H 126 THR H 525 +0.310 1.0080 H +0.310 1.0080 1211 CH1 126 THR CA 526 +0.000 13.0190 CH1 +0.000 13.0190 1212 CH1 126 THR CB 527 +0.266 13.0190 CH1 +0.266 13.0190 1213 OA 126 THR OG1 527 -0.674 15.9994 OA -0.674 15.9994 1214 H 126 THR HG1 527 +0.408 1.0080 H +0.408 1.0080 1215 CH3 126 THR CG2 528 +0.000 15.0350 CH3 +0.000 15.0350 1216 C 126 THR C 529 +0.450 12.0110 C +0.450 12.0110 1217 O 126 THR O 529 -0.450 15.9994 O -0.450 15.9994 1218 N 127 LEU N 530 -0.310 14.0067 N -0.310 14.0067 1219 H 127 LEU H 530 +0.310 1.0080 H +0.310 1.0080 1220 CH1 127 LEU CA 531 +0.000 13.0190 CH1 +0.000 13.0190 1221 CH2 127 LEU CB 531 +0.000 14.0270 CH2 +0.000 14.0270 1222 CH1 127 LEU CG 532 +0.000 13.0190 CH1 +0.000 13.0190 1223 CH3 127 LEU CD1 532 +0.000 15.0350 CH3 +0.000 15.0350 1224 CH3 127 LEU CD2 532 +0.000 15.0350 CH3 +0.000 15.0350 1225 C 127 LEU C 533 +0.450 12.0110 C +0.450 12.0110 1226 O 127 LEU O 533 -0.450 15.9994 O -0.450 15.9994 1227 N 128 LYS N 534 -0.310 14.0067 N -0.310 14.0067 1228 H 128 LYS H 534 +0.310 1.0080 H +0.310 1.0080 1229 CH1 128 LYS CA 535 +0.000 13.0190 CH1 +0.000 13.0190 1230 CH2 128 LYS CB 535 +0.000 14.0270 CH2 +0.000 14.0270 1231 CH2 128 LYS CG 536 +0.000 14.0270 CH2 +0.000 14.0270 1232 CH2 128 LYS CD 536 +0.000 14.0270 CH2 +0.000 14.0270 1233 CH2 128 LYS CE 537 +0.127 14.0270 CH2 +0.127 14.0270 1234 NL 128 LYS NZ 537 +0.129 14.0067 NL +0.129 14.0067 1235 H 128 LYS HZ1 537 +0.248 1.0080 H +0.248 1.0080 1236 H 128 LYS HZ2 537 +0.248 1.0080 H +0.248 1.0080 1237 H 128 LYS HZ3 537 +0.248 1.0080 H +0.248 1.0080 1238 C 128 LYS C 538 +0.270 12.0110 C +0.270 12.0110 1239 OM 128 LYS O1 538 -0.635 15.9994 OM -0.635 15.9994 1240 OM 128 LYS O2 538 -0.635 15.9994 OM -0.635 15.9994 1241 CU1+ 129 CU CU 539 +0.25119 63.5460 CU1+ +0.33181 63.5460 1242 CU1+ 130 RBU RU 540 +0.560 101.0700 CU1+ +0.560 101.0700 1243 NR 130 RBU NI 541 -0.23825 14.0067 NR -0.39175 14.0067 1244 C 130 RBU C2I 541 +0.42047 12.0110 C +0.45253 12.0110 1245 C 130 RBU C3I 541 -0.51313 12.0110 C -0.52187 12.0110 1246 H 130 RBU H3I 541 +0.197 1.0080 H +0.197 1.0080 1247 C 130 RBU C4I 541 +0.32084 12.0110 C +0.31016 12.0110 1248 H 130 RBU H4I 541 +0.060 1.0080 H +0.060 1.0080 1249 C 130 RBU C5I 541 -0.48416 12.0110 C -0.49484 12.0110 1250 H 130 RBU H5I 541 +0.192 1.0080 H +0.192 1.0080 1251 C 130 RBU C6I 541 +0.41547 12.0110 C +0.44753 12.0110 1252 H 130 RBU H6I 541 -0.01590 1.0080 H -0.00910 1.0080 1253 NR 130 RBU NJ 542 -0.23825 14.0067 NR -0.39175 14.0067 1254 C 130 RBU C2J 542 +0.42047 12.0110 C +0.45253 12.0110 1255 C 130 RBU C3J 542 -0.51313 12.0110 C -0.52187 12.0110 1256 H 130 RBU H3J 542 +0.197 1.0080 H +0.197 1.0080 1257 C 130 RBU C4J 542 +0.32084 12.0110 C +0.31016 12.0110 1258 H 130 RBU H4J 542 +0.060 1.0080 H +0.060 1.0080 1259 C 130 RBU C5J 542 -0.48416 12.0110 C -0.49484 12.0110 1260 H 130 RBU H5J 542 +0.192 1.0080 H +0.192 1.0080 1261 C 130 RBU C6J 542 +0.41547 12.0110 C +0.44753 12.0110 1262 H 130 RBU H6J 542 -0.01590 1.0080 H -0.00910 1.0080 1263 NR 130 RBU NK 543 -0.23825 14.0067 NR -0.39175 14.0067 1264 C 130 RBU C2K 543 +0.42047 12.0110 C +0.45253 12.0110 1265 C 130 RBU C3K 543 -0.51313 12.0110 C -0.52187 12.0110 1266 H 130 RBU H3K 543 +0.197 1.0080 H +0.197 1.0080 1267 C 130 RBU C4K 543 +0.32084 12.0110 C +0.31016 12.0110 1268 H 130 RBU H4K 543 +0.060 1.0080 H +0.060 1.0080 1269 C 130 RBU C5K 543 -0.48416 12.0110 C -0.49484 12.0110 1270 H 130 RBU H5K 543 +0.192 1.0080 H +0.192 1.0080 1271 C 130 RBU C6K 543 +0.41547 12.0110 C +0.44753 12.0110 1272 H 130 RBU H6K 543 -0.01590 1.0080 H -0.00910 1.0080 1273 NR 130 RBU NL 544 -0.23825 14.0067 NR -0.39175 14.0067 1274 C 130 RBU C2L 544 +0.42047 12.0110 C +0.45253 12.0110 1275 C 130 RBU C3L 544 -0.51313 12.0110 C -0.52187 12.0110 1276 H 130 RBU H3L 544 +0.197 1.0080 H +0.197 1.0080 1277 C 130 RBU C4L 544 +0.32084 12.0110 C +0.31016 12.0110 1278 H 130 RBU H4L 544 +0.060 1.0080 H +0.060 1.0080 1279 C 130 RBU C5L 544 -0.48416 12.0110 C -0.49484 12.0110 1280 H 130 RBU H5L 544 +0.192 1.0080 H +0.192 1.0080 1281 C 130 RBU C6L 544 +0.41547 12.0110 C +0.44753 12.0110 1282 H 130 RBU H6L 544 -0.01590 1.0080 H -0.00910 1.0080 1283 NR 130 RBU NR1 545 +0.16797 14.0067 NR +0.09803 14.0067 1284 H 130 RBU H1 545 +0.30503 1.0080 H +0.30697 1.0080 1285 C 130 RBU C1 545 -0.08783 12.0110 C -0.07617 12.0110 1286 HC 130 RBU HC1 545 +0.11004 1.0080 HC +0.11296 1.0080 1287 NR 130 RBU NR2 545 -0.10899 14.0067 NR -0.24501 14.0067 1288 C 130 RBU C2 545 -0.08783 12.0110 C -0.07617 12.0110 1289 HC 130 RBU HC2 545 +0.11004 1.0080 HC +0.11296 1.0080 1290 C 130 RBU C3 545 -0.17220 12.0110 C -0.11780 12.0110 1291 HC 130 RBU HC3 545 +0.12009 1.0080 HC +0.12591 1.0080 1292 OW 131 SOL OW 546 -0.8476 15.9994 OW -0.8476 15.9994 1293 H 131 SOL HW1 546 +0.4238 1.0080 H +0.4238 1.0080 1294 H 131 SOL HW2 546 +0.4238 1.0080 H +0.4238 1.0080 1295 OW 132 SOL OW 547 -0.8476 15.9994 OW -0.8476 15.9994 1296 H 132 SOL HW1 547 +0.4238 1.0080 H +0.4238 1.0080 1297 H 132 SOL HW2 547 +0.4238 1.0080 H +0.4238 1.0080 1298 OW 133 SOL OW 548 -0.8476 15.9994 OW -0.8476 15.9994 1299 H 133 SOL HW1 548 +0.4238 1.0080 H +0.4238 1.0080 1300 H 133 SOL HW2 548 +0.4238 1.0080 H +0.4238 1.0080 1301 OW 134 SOL OW 549 -0.8476 15.9994 OW -0.8476 15.9994 1302 H 134 SOL HW1 549 +0.4238 1.0080 H +0.4238 1.0080 1303 H 134 SOL HW2 549 +0.4238 1.0080 H +0.4238 1.0080 1304 OW 135 SOL OW 550 -0.8476 15.9994 OW -0.8476 15.9994 1305 H 135 SOL HW1 550 +0.4238 1.0080 H +0.4238 1.0080 1306 H 135 SOL HW2 550 +0.4238 1.0080 H +0.4238 1.0080 1307 OW 136 SOL OW 551 -0.8476 15.9994 OW -0.8476 15.9994 1308 H 136 SOL HW1 551 +0.4238 1.0080 H +0.4238 1.0080 1309 H 136 SOL HW2 551 +0.4238 1.0080 H +0.4238 1.0080 1310 OW 137 SOL OW 552 -0.8476 15.9994 OW -0.8476 15.9994 1311 H 137 SOL HW1 552 +0.4238 1.0080 H +0.4238 1.0080 1312 H 137 SOL HW2 552 +0.4238 1.0080 H +0.4238 1.0080 1313 OW 138 SOL OW 553 -0.8476 15.9994 OW -0.8476 15.9994 1314 H 138 SOL HW1 553 +0.4238 1.0080 H +0.4238 1.0080 1315 H 138 SOL HW2 553 +0.4238 1.0080 H +0.4238 1.0080 1316 OW 139 SOL OW 554 -0.8476 15.9994 OW -0.8476 15.9994 1317 H 139 SOL HW1 554 +0.4238 1.0080 H +0.4238 1.0080 1318 H 139 SOL HW2 554 +0.4238 1.0080 H +0.4238 1.0080 1319 OW 140 SOL OW 555 -0.8476 15.9994 OW -0.8476 15.9994 1320 H 140 SOL HW1 555 +0.4238 1.0080 H +0.4238 1.0080 1321 H 140 SOL HW2 555 +0.4238 1.0080 H +0.4238 1.0080 1322 OW 141 SOL OW 556 -0.8476 15.9994 OW -0.8476 15.9994 1323 H 141 SOL HW1 556 +0.4238 1.0080 H +0.4238 1.0080 1324 H 141 SOL HW2 556 +0.4238 1.0080 H +0.4238 1.0080 1325 OW 142 SOL OW 557 -0.8476 15.9994 OW -0.8476 15.9994 1326 H 142 SOL HW1 557 +0.4238 1.0080 H +0.4238 1.0080 1327 H 142 SOL HW2 557 +0.4238 1.0080 H +0.4238 1.0080 1328 OW 143 SOL OW 558 -0.8476 15.9994 OW -0.8476 15.9994 1329 H 143 SOL HW1 558 +0.4238 1.0080 H +0.4238 1.0080 1330 H 143 SOL HW2 558 +0.4238 1.0080 H +0.4238 1.0080 1331 OW 144 SOL OW 559 -0.8476 15.9994 OW -0.8476 15.9994 1332 H 144 SOL HW1 559 +0.4238 1.0080 H +0.4238 1.0080 1333 H 144 SOL HW2 559 +0.4238 1.0080 H +0.4238 1.0080 1334 OW 145 SOL OW 560 -0.8476 15.9994 OW -0.8476 15.9994 1335 H 145 SOL HW1 560 +0.4238 1.0080 H +0.4238 1.0080 1336 H 145 SOL HW2 560 +0.4238 1.0080 H +0.4238 1.0080 1337 OW 146 SOL OW 561 -0.8476 15.9994 OW -0.8476 15.9994 1338 H 146 SOL HW1 561 +0.4238 1.0080 H +0.4238 1.0080 1339 H 146 SOL HW2 561 +0.4238 1.0080 H +0.4238 1.0080 1340 OW 147 SOL OW 562 -0.8476 15.9994 OW -0.8476 15.9994 1341 H 147 SOL HW1 562 +0.4238 1.0080 H +0.4238 1.0080 1342 H 147 SOL HW2 562 +0.4238 1.0080 H +0.4238 1.0080 1343 OW 148 SOL OW 563 -0.8476 15.9994 OW -0.8476 15.9994 1344 H 148 SOL HW1 563 +0.4238 1.0080 H +0.4238 1.0080 1345 H 148 SOL HW2 563 +0.4238 1.0080 H +0.4238 1.0080 1346 OW 149 SOL OW 564 -0.8476 15.9994 OW -0.8476 15.9994 1347 H 149 SOL HW1 564 +0.4238 1.0080 H +0.4238 1.0080 1348 H 149 SOL HW2 564 +0.4238 1.0080 H +0.4238 1.0080 1349 OW 150 SOL OW 565 -0.8476 15.9994 OW -0.8476 15.9994 1350 H 150 SOL HW1 565 +0.4238 1.0080 H +0.4238 1.0080 1351 H 150 SOL HW2 565 +0.4238 1.0080 H +0.4238 1.0080 1352 OW 151 SOL OW 566 -0.8476 15.9994 OW -0.8476 15.9994 1353 H 151 SOL HW1 566 +0.4238 1.0080 H +0.4238 1.0080 1354 H 151 SOL HW2 566 +0.4238 1.0080 H +0.4238 1.0080 1355 OW 152 SOL OW 567 -0.8476 15.9994 OW -0.8476 15.9994 1356 H 152 SOL HW1 567 +0.4238 1.0080 H +0.4238 1.0080 1357 H 152 SOL HW2 567 +0.4238 1.0080 H +0.4238 1.0080 1358 OW 153 SOL OW 568 -0.8476 15.9994 OW -0.8476 15.9994 1359 H 153 SOL HW1 568 +0.4238 1.0080 H +0.4238 1.0080 1360 H 153 SOL HW2 568 +0.4238 1.0080 H +0.4238 1.0080 1361 OW 154 SOL OW 569 -0.8476 15.9994 OW -0.8476 15.9994 1362 H 154 SOL HW1 569 +0.4238 1.0080 H +0.4238 1.0080 1363 H 154 SOL HW2 569 +0.4238 1.0080 H +0.4238 1.0080 1364 OW 155 SOL OW 570 -0.8476 15.9994 OW -0.8476 15.9994 1365 H 155 SOL HW1 570 +0.4238 1.0080 H +0.4238 1.0080 1366 H 155 SOL HW2 570 +0.4238 1.0080 H +0.4238 1.0080 1367 OW 156 SOL OW 571 -0.8476 15.9994 OW -0.8476 15.9994 1368 H 156 SOL HW1 571 +0.4238 1.0080 H +0.4238 1.0080 1369 H 156 SOL HW2 571 +0.4238 1.0080 H +0.4238 1.0080 1370 OW 157 SOL OW 572 -0.8476 15.9994 OW -0.8476 15.9994 1371 H 157 SOL HW1 572 +0.4238 1.0080 H +0.4238 1.0080 1372 H 157 SOL HW2 572 +0.4238 1.0080 H +0.4238 1.0080 1373 OW 158 SOL OW 573 -0.8476 15.9994 OW -0.8476 15.9994 1374 H 158 SOL HW1 573 +0.4238 1.0080 H +0.4238 1.0080 1375 H 158 SOL HW2 573 +0.4238 1.0080 H +0.4238 1.0080 1376 OW 159 SOL OW 574 -0.8476 15.9994 OW -0.8476 15.9994 1377 H 159 SOL HW1 574 +0.4238 1.0080 H +0.4238 1.0080 1378 H 159 SOL HW2 574 +0.4238 1.0080 H +0.4238 1.0080 1379 OW 160 SOL OW 575 -0.8476 15.9994 OW -0.8476 15.9994 1380 H 160 SOL HW1 575 +0.4238 1.0080 H +0.4238 1.0080 1381 H 160 SOL HW2 575 +0.4238 1.0080 H +0.4238 1.0080 1382 OW 161 SOL OW 576 -0.8476 15.9994 OW -0.8476 15.9994 1383 H 161 SOL HW1 576 +0.4238 1.0080 H +0.4238 1.0080 1384 H 161 SOL HW2 576 +0.4238 1.0080 H +0.4238 1.0080 1385 OW 162 SOL OW 577 -0.8476 15.9994 OW -0.8476 15.9994 1386 H 162 SOL HW1 577 +0.4238 1.0080 H +0.4238 1.0080 1387 H 162 SOL HW2 577 +0.4238 1.0080 H +0.4238 1.0080 1388 OW 163 SOL OW 578 -0.8476 15.9994 OW -0.8476 15.9994 1389 H 163 SOL HW1 578 +0.4238 1.0080 H +0.4238 1.0080 1390 H 163 SOL HW2 578 +0.4238 1.0080 H +0.4238 1.0080 1391 OW 164 SOL OW 579 -0.8476 15.9994 OW -0.8476 15.9994 1392 H 164 SOL HW1 579 +0.4238 1.0080 H +0.4238 1.0080 1393 H 164 SOL HW2 579 +0.4238 1.0080 H +0.4238 1.0080 1394 OW 165 SOL OW 580 -0.8476 15.9994 OW -0.8476 15.9994 1395 H 165 SOL HW1 580 +0.4238 1.0080 H +0.4238 1.0080 1396 H 165 SOL HW2 580 +0.4238 1.0080 H +0.4238 1.0080 1397 OW 166 SOL OW 581 -0.8476 15.9994 OW -0.8476 15.9994 1398 H 166 SOL HW1 581 +0.4238 1.0080 H +0.4238 1.0080 1399 H 166 SOL HW2 581 +0.4238 1.0080 H +0.4238 1.0080 1400 OW 167 SOL OW 582 -0.8476 15.9994 OW -0.8476 15.9994 1401 H 167 SOL HW1 582 +0.4238 1.0080 H +0.4238 1.0080 1402 H 167 SOL HW2 582 +0.4238 1.0080 H +0.4238 1.0080 1403 OW 168 SOL OW 583 -0.8476 15.9994 OW -0.8476 15.9994 1404 H 168 SOL HW1 583 +0.4238 1.0080 H +0.4238 1.0080 1405 H 168 SOL HW2 583 +0.4238 1.0080 H +0.4238 1.0080 1406 OW 169 SOL OW 584 -0.8476 15.9994 OW -0.8476 15.9994 1407 H 169 SOL HW1 584 +0.4238 1.0080 H +0.4238 1.0080 1408 H 169 SOL HW2 584 +0.4238 1.0080 H +0.4238 1.0080 1409 OW 170 SOL OW 585 -0.8476 15.9994 OW -0.8476 15.9994 1410 H 170 SOL HW1 585 +0.4238 1.0080 H +0.4238 1.0080 1411 H 170 SOL HW2 585 +0.4238 1.0080 H +0.4238 1.0080 1412 OW 171 SOL OW 586 -0.8476 15.9994 OW -0.8476 15.9994 1413 H 171 SOL HW1 586 +0.4238 1.0080 H +0.4238 1.0080 1414 H 171 SOL HW2 586 +0.4238 1.0080 H +0.4238 1.0080 1415 OW 172 SOL OW 587 -0.8476 15.9994 OW -0.8476 15.9994 1416 H 172 SOL HW1 587 +0.4238 1.0080 H +0.4238 1.0080 1417 H 172 SOL HW2 587 +0.4238 1.0080 H +0.4238 1.0080 1418 OW 173 SOL OW 588 -0.8476 15.9994 OW -0.8476 15.9994 1419 H 173 SOL HW1 588 +0.4238 1.0080 H +0.4238 1.0080 1420 H 173 SOL HW2 588 +0.4238 1.0080 H +0.4238 1.0080 1421 OW 174 SOL OW 589 -0.8476 15.9994 OW -0.8476 15.9994 1422 H 174 SOL HW1 589 +0.4238 1.0080 H +0.4238 1.0080 1423 H 174 SOL HW2 589 +0.4238 1.0080 H +0.4238 1.0080 1424 OW 175 SOL OW 590 -0.8476 15.9994 OW -0.8476 15.9994 1425 H 175 SOL HW1 590 +0.4238 1.0080 H +0.4238 1.0080 1426 H 175 SOL HW2 590 +0.4238 1.0080 H +0.4238 1.0080 1427 OW 176 SOL OW 591 -0.8476 15.9994 OW -0.8476 15.9994 1428 H 176 SOL HW1 591 +0.4238 1.0080 H +0.4238 1.0080 1429 H 176 SOL HW2 591 +0.4238 1.0080 H +0.4238 1.0080 1430 OW 177 SOL OW 592 -0.8476 15.9994 OW -0.8476 15.9994 1431 H 177 SOL HW1 592 +0.4238 1.0080 H +0.4238 1.0080 1432 H 177 SOL HW2 592 +0.4238 1.0080 H +0.4238 1.0080 1433 OW 178 SOL OW 593 -0.8476 15.9994 OW -0.8476 15.9994 1434 H 178 SOL HW1 593 +0.4238 1.0080 H +0.4238 1.0080 1435 H 178 SOL HW2 593 +0.4238 1.0080 H +0.4238 1.0080 1436 OW 179 SOL OW 594 -0.8476 15.9994 OW -0.8476 15.9994 1437 H 179 SOL HW1 594 +0.4238 1.0080 H +0.4238 1.0080 1438 H 179 SOL HW2 594 +0.4238 1.0080 H +0.4238 1.0080 1439 OW 180 SOL OW 595 -0.8476 15.9994 OW -0.8476 15.9994 1440 H 180 SOL HW1 595 +0.4238 1.0080 H +0.4238 1.0080 1441 H 180 SOL HW2 595 +0.4238 1.0080 H +0.4238 1.0080 1442 OW 181 SOL OW 596 -0.8476 15.9994 OW -0.8476 15.9994 1443 H 181 SOL HW1 596 +0.4238 1.0080 H +0.4238 1.0080 1444 H 181 SOL HW2 596 +0.4238 1.0080 H +0.4238 1.0080 [ bonds ] 447 449 2 gb_21 449 450 2 gb_27 449 454 2 gb_27 450 451 2 gb_27 451 452 2 gb_27 451 453 2 gb_27 454 455 2 gb_5 789 1242 1 0.2110 224000 1242 1243 1 0.2063 224000 1242 1253 1 0.2063 224000 1242 1263 1 0.2063 224000 1242 1273 1 0.2063 224000 1242 1287 1 0.2030 224000 782 783 2 gb_10 782 785 2 gb_10 783 784 2 gb_2 783 787 2 gb_10 785 786 2 gb_3 785 789 2 gb_10 787 788 2 gb_3 787 789 2 gb_10 1251 1249 1 1.3870e-01 4.0033e+05 ; C1 - C2 1251 1252 1 1.0880e-01 2.8694e+05 ; C1 - H1 CONST 1251 1243 1 1.3420e-01 4.0426e+05 ; C1 - N1 1249 1247 1 1.3870e-01 4.0033e+05 ; C2 - C3 1249 1250 1 1.0870e-01 2.8811e+05 ; C2 - H2 CONST 1247 1245 1 1.3870e-01 4.0033e+05 ; C3 - C4 1247 1248 1 1.0870e-01 2.8811e+05 ; C3 - H3 CONST 1245 1244 1 1.3980e-01 3.8643e+05 ; C4 - C5 1245 1246 1 1.0870e-01 2.8811e+05 ; C4 - H4 CONST 1244 1254 1 1.4900e-01 2.8995e+05 ; C5 - C6 1244 1243 1 1.3398e-01 4.0727e+05 ; C5 - N1 1254 1255 1 1.3980e-01 3.8643e+05 ; C6 - C7 1254 1253 1 1.3398e-01 4.0727e+05 ; C6 - N2 1255 1257 1 1.3870e-01 4.0033e+05 ; C7 - C8 1255 1256 1 1.0870e-01 2.8811e+05 ; C7 - H5 CONST 1257 1259 1 1.3870e-01 4.0033e+05 ; C8 - C10 1257 1258 1 1.0870e-01 2.8811e+05 ; C8 - H6 CONST 1261 1259 1 1.3870e-01 4.0033e+05 ; C9 - C10 1261 1262 1 1.0880e-01 2.8694e+05 ; C9 - H7 CONST 1261 1253 1 1.3420e-01 4.0426e+05 ; C9 - N2 1259 1260 1 1.0870e-01 2.8811e+05 ; C10 - H8 CONST 1271 1269 1 1.3870e-01 4.0033e+05 ; C1 - C2 1271 1272 1 1.0880e-01 2.8694e+05 ; C1 - H1 CONST 1271 1263 1 1.3420e-01 4.0426e+05 ; C1 - N1 1269 1267 1 1.3870e-01 4.0033e+05 ; C2 - C3 1269 1270 1 1.0870e-01 2.8811e+05 ; C2 - H2 CONST 1267 1265 1 1.3870e-01 4.0033e+05 ; C3 - C4 1267 1268 1 1.0870e-01 2.8811e+05 ; C3 - H3 CONST 1265 1264 1 1.3980e-01 3.8643e+05 ; C4 - C5 1265 1266 1 1.0870e-01 2.8811e+05 ; C4 - H4 CONST 1264 1274 1 1.4900e-01 2.8995e+05 ; C5 - C6 1264 1263 1 1.3398e-01 4.0727e+05 ; C5 - N1 1274 1275 1 1.3980e-01 3.8643e+05 ; C6 - C7 1274 1273 1 1.3398e-01 4.0727e+05 ; C6 - N2 1275 1277 1 1.3870e-01 4.0033e+05 ; C7 - C8 1275 1276 1 1.0870e-01 2.8811e+05 ; C7 - H5 CONST 1277 1279 1 1.3870e-01 4.0033e+05 ; C8 - C10 1277 1278 1 1.0870e-01 2.8811e+05 ; C8 - H6 CONST 1281 1279 1 1.3870e-01 4.0033e+05 ; C9 - C10 1281 1282 1 1.0880e-01 2.8694e+05 ; C9 - H7 CONST 1281 1273 1 1.3420e-01 4.0426e+05 ; C9 - N2 1279 1280 1 1.0870e-01 2.8811e+05 ; C10 - H8 CONST 1285 1288 1 1.3710e-01 4.2175e+05 ; C1 - C2 1285 1283 1 1.3710e-01 3.6719e+05 ; C1 - N1 1285 1286 1 1.0830e-01 2.9296e+05 ; C1 - H2 CONST 1288 1289 1 1.0830e-01 2.9296e+05 ; C2 - H3 CONST 1288 1287 1 1.3760e-01 3.6116e+05 ; C2 - N2 1290 1283 1 1.3710e-01 3.6719e+05 ; C3 - N1 1290 1291 1 1.0790e-01 2.9790e+05 ; C3 - H4 CONST 1290 1287 1 1.3350e-01 4.1388e+05 ; C3 - N2 1283 1284 1 1.0110e-01 3.4024e+05 ; N1 - H1 CONST 1241 432 1 0.311 2500 0.263 2500 1241 438 1 0.211 47600 0.198 47600 1241 1086 1 0.231 104300 0.220 104300 1241 1132 1 0.214 47400 0.201 47400 1241 1169 1 0.297 1200 0.297 1200 1 5 2 gb_21 5 6 2 gb_27 5 7 2 gb_27 7 8 2 gb_5 7 9 2 gb_10 9 11 2 gb_21 11 12 2 gb_27 11 17 2 gb_27 12 13 2 gb_27 13 14 2 gb_27 14 15 2 gb_6 14 16 2 gb_6 17 18 2 gb_5 17 19 2 gb_10 19 21 2 gb_21 21 22 2 gb_27 21 24 2 gb_27 22 23 2 gb_32 23 244 2 gb_36 24 25 2 gb_5 24 26 2 gb_10 26 28 2 gb_21 28 29 2 gb_27 28 32 2 gb_27 29 30 2 gb_18 32 33 2 gb_5 32 34 2 gb_10 34 36 2 gb_21 36 37 2 gb_27 36 40 2 gb_27 37 38 2 gb_27 37 39 2 gb_27 40 41 2 gb_5 40 42 2 gb_10 42 44 2 gb_21 44 45 2 gb_27 44 49 2 gb_27 45 46 2 gb_27 46 47 2 gb_6 46 48 2 gb_6 49 50 2 gb_5 49 51 2 gb_10 51 53 2 gb_21 53 54 2 gb_27 53 58 2 gb_27 54 55 2 gb_27 54 56 2 gb_27 55 57 2 gb_27 58 59 2 gb_5 58 60 2 gb_10 60 62 2 gb_21 62 63 2 gb_27 62 70 2 gb_27 63 64 2 gb_27 64 65 2 gb_27 65 66 2 gb_5 65 67 2 gb_9 70 71 2 gb_5 70 72 2 gb_10 72 74 2 gb_21 74 75 2 gb_27 75 76 2 gb_5 75 77 2 gb_10 77 79 2 gb_21 79 80 2 gb_27 79 86 2 gb_27 80 81 2 gb_27 81 82 2 gb_5 81 83 2 gb_9 86 87 2 gb_5 86 88 2 gb_10 88 90 2 gb_21 90 91 2 gb_27 90 95 2 gb_27 91 92 2 gb_27 92 93 2 gb_6 92 94 2 gb_6 95 96 2 gb_5 95 97 2 gb_10 97 99 2 gb_21 99 100 2 gb_27 99 107 2 gb_27 100 101 2 gb_27 101 102 2 gb_27 102 103 2 gb_5 102 104 2 gb_9 107 108 2 gb_5 107 109 2 gb_10 109 111 2 gb_21 111 112 2 gb_27 111 116 2 gb_27 112 113 2 gb_27 113 114 2 gb_32 114 115 2 gb_31 116 117 2 gb_5 116 118 2 gb_10 118 120 2 gb_21 120 121 2 gb_27 120 128 2 gb_27 121 122 2 gb_27 122 123 2 gb_27 123 124 2 gb_5 123 125 2 gb_9 128 129 2 gb_5 128 130 2 gb_10 130 132 2 gb_21 132 133 2 gb_27 132 145 2 gb_27 133 134 2 gb_27 134 135 2 gb_16 134 137 2 gb_16 135 139 2 gb_16 137 141 2 gb_16 139 143 2 gb_16 141 143 2 gb_16 145 146 2 gb_5 145 147 2 gb_10 147 149 2 gb_21 149 150 2 gb_27 149 156 2 gb_27 150 151 2 gb_27 151 152 2 gb_5 151 153 2 gb_9 156 157 2 gb_5 156 158 2 gb_10 158 160 2 gb_21 160 161 2 gb_27 160 165 2 gb_27 161 162 2 gb_18 161 164 2 gb_27 165 166 2 gb_5 165 167 2 gb_10 167 169 2 gb_21 169 170 2 gb_27 169 176 2 gb_27 170 171 2 gb_27 171 172 2 gb_5 171 173 2 gb_9 176 177 2 gb_5 176 178 2 gb_10 178 180 2 gb_21 180 181 2 gb_27 180 182 2 gb_27 182 183 2 gb_5 182 184 2 gb_10 184 186 2 gb_21 186 187 2 gb_27 186 191 2 gb_27 187 188 2 gb_27 187 189 2 gb_27 188 190 2 gb_27 191 192 2 gb_5 191 193 2 gb_10 193 195 2 gb_21 195 196 2 gb_27 195 200 2 gb_27 196 197 2 gb_18 196 199 2 gb_27 200 201 2 gb_5 200 202 2 gb_10 202 204 2 gb_21 204 205 2 gb_27 204 208 2 gb_27 205 206 2 gb_27 205 207 2 gb_27 208 209 2 gb_5 208 210 2 gb_10 210 212 2 gb_21 212 213 2 gb_27 212 217 2 gb_27 213 214 2 gb_27 214 215 2 gb_6 214 216 2 gb_6 217 218 2 gb_5 217 219 2 gb_10 219 221 2 gb_21 221 222 2 gb_27 221 230 2 gb_27 222 223 2 gb_27 223 224 2 gb_27 224 225 2 gb_27 225 226 2 gb_21 230 231 2 gb_5 230 232 2 gb_10 232 234 2 gb_21 234 235 2 gb_27 234 238 2 gb_27 235 236 2 gb_18 238 239 2 gb_5 238 240 2 gb_10 240 242 2 gb_21 242 243 2 gb_27 242 245 2 gb_27 243 244 2 gb_32 245 246 2 gb_5 245 247 2 gb_10 247 249 2 gb_21 249 250 2 gb_27 249 258 2 gb_27 250 251 2 gb_27 251 252 2 gb_27 252 253 2 gb_27 253 254 2 gb_21 258 259 2 gb_5 258 260 2 gb_10 260 262 2 gb_21 262 263 2 gb_27 262 270 2 gb_27 263 264 2 gb_27 264 265 2 gb_27 265 266 2 gb_5 265 267 2 gb_9 270 271 2 gb_5 270 272 2 gb_10 272 274 2 gb_21 274 275 2 gb_27 274 287 2 gb_27 275 276 2 gb_27 276 277 2 gb_16 276 279 2 gb_16 277 281 2 gb_16 279 283 2 gb_16 281 285 2 gb_16 283 285 2 gb_16 287 288 2 gb_5 287 289 2 gb_10 289 291 2 gb_21 291 292 2 gb_27 291 296 2 gb_27 292 293 2 gb_18 292 295 2 gb_27 296 297 2 gb_5 296 298 2 gb_10 298 300 2 gb_21 300 301 2 gb_27 300 304 2 gb_27 301 302 2 gb_27 301 303 2 gb_27 304 305 2 gb_5 304 306 2 gb_10 306 308 2 gb_21 308 309 2 gb_27 308 315 2 gb_27 309 310 2 gb_27 310 311 2 gb_5 310 312 2 gb_9 315 316 2 gb_5 315 317 2 gb_10 317 319 2 gb_21 319 320 2 gb_27 319 324 2 gb_27 320 321 2 gb_27 321 322 2 gb_27 321 323 2 gb_27 324 325 2 gb_5 324 326 2 gb_10 326 328 2 gb_21 328 329 2 gb_27 328 332 2 gb_27 329 330 2 gb_18 332 333 2 gb_5 332 334 2 gb_10 334 336 2 gb_21 336 337 2 gb_27 336 346 2 gb_27 337 338 2 gb_27 338 339 2 gb_10 338 340 2 gb_10 339 342 2 gb_10 340 344 2 gb_10 342 344 2 gb_10 346 347 2 gb_5 346 348 2 gb_10 348 349 2 gb_21 348 352 2 gb_21 349 350 2 gb_27 349 353 2 gb_27 350 351 2 gb_27 351 352 2 gb_27 353 354 2 gb_5 353 355 2 gb_10 355 357 2 gb_21 357 358 2 gb_27 358 359 2 gb_5 358 360 2 gb_10 360 362 2 gb_21 362 363 2 gb_27 362 369 2 gb_27 363 364 2 gb_27 364 365 2 gb_5 364 366 2 gb_9 369 370 2 gb_5 369 371 2 gb_10 371 373 2 gb_21 373 374 2 gb_27 373 378 2 gb_27 374 375 2 gb_27 375 376 2 gb_27 375 377 2 gb_27 378 379 2 gb_5 378 380 2 gb_10 380 381 2 gb_21 380 384 2 gb_21 381 382 2 gb_27 381 385 2 gb_27 382 383 2 gb_27 383 384 2 gb_27 385 386 2 gb_5 385 387 2 gb_10 387 389 2 gb_21 389 390 2 gb_27 389 398 2 gb_27 390 391 2 gb_27 391 392 2 gb_27 392 393 2 gb_27 393 394 2 gb_21 398 399 2 gb_5 398 400 2 gb_10 400 402 2 gb_21 402 403 2 gb_27 402 409 2 gb_27 403 404 2 gb_27 404 405 2 gb_5 404 406 2 gb_9 409 410 2 gb_5 409 411 2 gb_10 411 413 2 gb_21 413 414 2 gb_27 413 417 2 gb_27 414 415 2 gb_27 414 416 2 gb_27 417 418 2 gb_5 417 419 2 gb_10 419 421 2 gb_21 421 422 2 gb_27 421 426 2 gb_27 422 423 2 gb_27 423 424 2 gb_32 424 425 2 gb_31 426 427 2 gb_5 426 428 2 gb_10 428 430 2 gb_21 430 431 2 gb_27 431 432 2 gb_5 431 433 2 gb_10 433 435 2 gb_21 435 436 2 gb_27 435 445 2 gb_27 436 437 2 gb_27 437 438 2 gb_10 437 439 2 gb_10 438 441 2 gb_10 439 443 2 gb_10 441 443 2 gb_10 445 446 2 gb_5 445 447 2 gb_10 454 456 2 gb_10 456 458 2 gb_21 458 459 2 gb_27 458 475 2 gb_27 459 460 2 gb_27 460 461 2 gb_10 460 463 2 gb_16 461 464 2 gb_10 463 466 2 gb_16 463 467 2 gb_16 464 466 2 gb_10 466 469 2 gb_16 467 471 2 gb_16 469 473 2 gb_16 471 473 2 gb_16 475 476 2 gb_5 475 477 2 gb_10 477 479 2 gb_21 479 480 2 gb_27 479 483 2 gb_27 480 481 2 gb_27 480 482 2 gb_27 483 484 2 gb_5 483 485 2 gb_10 485 487 2 gb_21 487 488 2 gb_27 487 492 2 gb_27 488 489 2 gb_27 489 490 2 gb_27 489 491 2 gb_27 492 493 2 gb_5 492 494 2 gb_10 494 496 2 gb_21 496 497 2 gb_27 496 500 2 gb_27 497 498 2 gb_18 500 501 2 gb_5 500 502 2 gb_10 502 504 2 gb_21 504 505 2 gb_27 504 509 2 gb_27 505 506 2 gb_18 505 508 2 gb_27 509 510 2 gb_5 509 511 2 gb_10 511 513 2 gb_21 513 514 2 gb_27 513 515 2 gb_27 515 516 2 gb_5 515 517 2 gb_10 517 519 2 gb_21 519 520 2 gb_27 519 521 2 gb_27 521 522 2 gb_5 521 523 2 gb_10 523 525 2 gb_21 525 526 2 gb_27 525 530 2 gb_27 526 527 2 gb_27 527 528 2 gb_6 527 529 2 gb_6 530 531 2 gb_5 530 532 2 gb_10 532 534 2 gb_21 534 535 2 gb_27 534 539 2 gb_27 535 536 2 gb_27 536 537 2 gb_32 537 538 2 gb_31 539 540 2 gb_5 539 541 2 gb_10 541 543 2 gb_21 543 544 2 gb_27 543 551 2 gb_27 544 545 2 gb_27 545 546 2 gb_27 546 547 2 gb_5 546 548 2 gb_9 551 552 2 gb_5 551 553 2 gb_10 553 555 2 gb_21 555 556 2 gb_27 556 557 2 gb_5 556 558 2 gb_10 558 560 2 gb_21 560 561 2 gb_27 560 564 2 gb_27 561 562 2 gb_27 561 563 2 gb_27 564 565 2 gb_5 564 566 2 gb_10 566 568 2 gb_21 568 569 2 gb_27 568 572 2 gb_27 569 570 2 gb_27 569 571 2 gb_27 572 573 2 gb_5 572 574 2 gb_10 574 576 2 gb_21 576 577 2 gb_27 576 581 2 gb_27 577 578 2 gb_18 577 580 2 gb_27 581 582 2 gb_5 581 583 2 gb_10 583 585 2 gb_21 585 586 2 gb_27 585 590 2 gb_27 586 587 2 gb_27 587 588 2 gb_6 587 589 2 gb_6 590 591 2 gb_5 590 592 2 gb_10 592 594 2 gb_21 594 595 2 gb_27 595 596 2 gb_5 595 597 2 gb_10 597 599 2 gb_21 599 600 2 gb_27 599 604 2 gb_27 600 601 2 gb_27 601 602 2 gb_32 602 603 2 gb_31 604 605 2 gb_5 604 606 2 gb_10 606 608 2 gb_21 608 609 2 gb_27 608 610 2 gb_27 610 611 2 gb_5 610 612 2 gb_10 612 614 2 gb_21 614 615 2 gb_27 614 618 2 gb_27 615 616 2 gb_18 618 619 2 gb_5 618 620 2 gb_10 620 622 2 gb_21 622 623 2 gb_27 623 624 2 gb_5 623 625 2 gb_10 625 627 2 gb_21 627 628 2 gb_27 627 632 2 gb_27 628 629 2 gb_27 629 630 2 gb_27 629 631 2 gb_27 632 633 2 gb_5 632 634 2 gb_10 634 636 2 gb_21 636 637 2 gb_27 636 641 2 gb_27 637 638 2 gb_27 638 639 2 gb_6 638 640 2 gb_6 641 642 2 gb_5 641 643 2 gb_10 643 645 2 gb_21 645 646 2 gb_27 645 654 2 gb_27 646 647 2 gb_27 647 648 2 gb_27 648 649 2 gb_27 649 650 2 gb_21 654 655 2 gb_5 654 656 2 gb_10 656 658 2 gb_21 658 659 2 gb_27 658 663 2 gb_27 659 660 2 gb_27 660 661 2 gb_6 660 662 2 gb_6 663 664 2 gb_5 663 665 2 gb_10 665 667 2 gb_21 667 668 2 gb_27 667 681 2 gb_27 668 669 2 gb_27 669 670 2 gb_16 669 672 2 gb_16 670 674 2 gb_16 672 676 2 gb_16 674 678 2 gb_16 676 678 2 gb_16 678 679 2 gb_13 681 682 2 gb_5 681 683 2 gb_10 683 685 2 gb_21 685 686 2 gb_27 685 690 2 gb_27 686 687 2 gb_27 687 688 2 gb_27 687 689 2 gb_27 690 691 2 gb_5 690 692 2 gb_10 692 694 2 gb_21 694 695 2 gb_27 694 703 2 gb_27 695 696 2 gb_27 696 697 2 gb_27 697 698 2 gb_27 698 699 2 gb_21 703 704 2 gb_5 703 705 2 gb_10 705 706 2 gb_21 705 709 2 gb_21 706 707 2 gb_27 706 710 2 gb_27 707 708 2 gb_27 708 709 2 gb_27 710 711 2 gb_5 710 712 2 gb_10 712 714 2 gb_21 714 715 2 gb_27 714 719 2 gb_27 715 716 2 gb_27 716 717 2 gb_6 716 718 2 gb_6 719 720 2 gb_5 719 721 2 gb_10 721 723 2 gb_21 723 724 2 gb_27 723 728 2 gb_27 724 725 2 gb_27 725 726 2 gb_6 725 727 2 gb_6 728 729 2 gb_5 728 730 2 gb_10 730 732 2 gb_21 732 733 2 gb_27 732 736 2 gb_27 733 734 2 gb_18 736 737 2 gb_5 736 738 2 gb_10 738 740 2 gb_21 740 741 2 gb_27 740 753 2 gb_27 741 742 2 gb_27 742 743 2 gb_27 743 744 2 gb_21 744 746 2 gb_11 746 747 2 gb_11 746 750 2 gb_11 753 754 2 gb_5 753 755 2 gb_10 755 757 2 gb_21 757 758 2 gb_27 757 761 2 gb_27 758 759 2 gb_27 758 760 2 gb_27 761 762 2 gb_5 761 763 2 gb_10 763 765 2 gb_21 765 766 2 gb_27 765 770 2 gb_27 766 767 2 gb_27 766 768 2 gb_27 767 769 2 gb_27 770 771 2 gb_5 770 772 2 gb_10 772 774 2 gb_21 774 775 2 gb_27 774 776 2 gb_27 776 777 2 gb_5 776 778 2 gb_10 778 780 2 gb_21 780 781 2 gb_27 780 790 2 gb_27 781 782 2 gb_27 790 791 2 gb_5 790 792 2 gb_10 792 794 2 gb_21 794 795 2 gb_27 794 799 2 gb_27 795 796 2 gb_18 795 798 2 gb_27 799 800 2 gb_5 799 801 2 gb_10 801 803 2 gb_21 803 804 2 gb_27 803 812 2 gb_27 804 805 2 gb_27 805 806 2 gb_27 806 807 2 gb_27 807 808 2 gb_21 812 813 2 gb_5 812 814 2 gb_10 814 816 2 gb_21 816 817 2 gb_27 816 821 2 gb_27 817 818 2 gb_27 818 819 2 gb_27 818 820 2 gb_27 821 822 2 gb_5 821 823 2 gb_10 823 825 2 gb_21 825 826 2 gb_27 825 830 2 gb_27 826 827 2 gb_27 826 828 2 gb_27 827 829 2 gb_27 830 831 2 gb_5 830 832 2 gb_10 832 834 2 gb_21 834 835 2 gb_27 835 836 2 gb_5 835 837 2 gb_10 837 839 2 gb_21 839 840 2 gb_27 839 843 2 gb_27 840 841 2 gb_18 843 844 2 gb_5 843 845 2 gb_10 845 847 2 gb_21 847 848 2 gb_27 848 849 2 gb_5 848 850 2 gb_10 850 852 2 gb_21 852 853 2 gb_27 852 858 2 gb_27 853 854 2 gb_27 854 855 2 gb_27 855 856 2 gb_6 855 857 2 gb_6 858 859 2 gb_5 858 860 2 gb_10 860 862 2 gb_21 862 863 2 gb_27 862 871 2 gb_27 863 864 2 gb_27 864 865 2 gb_27 865 866 2 gb_27 866 867 2 gb_21 871 872 2 gb_5 871 873 2 gb_10 873 875 2 gb_21 875 876 2 gb_27 875 880 2 gb_27 876 877 2 gb_27 877 878 2 gb_6 877 879 2 gb_6 880 881 2 gb_5 880 882 2 gb_10 882 884 2 gb_21 884 885 2 gb_27 884 888 2 gb_27 885 886 2 gb_18 888 889 2 gb_5 888 890 2 gb_10 890 892 2 gb_21 892 893 2 gb_27 892 896 2 gb_27 893 894 2 gb_27 893 895 2 gb_27 896 897 2 gb_5 896 898 2 gb_10 898 900 2 gb_21 900 901 2 gb_27 900 905 2 gb_27 901 902 2 gb_18 901 904 2 gb_27 905 906 2 gb_5 905 907 2 gb_10 907 909 2 gb_21 909 910 2 gb_27 909 922 2 gb_27 910 911 2 gb_27 911 912 2 gb_16 911 914 2 gb_16 912 916 2 gb_16 914 918 2 gb_16 916 920 2 gb_16 918 920 2 gb_16 922 923 2 gb_5 922 924 2 gb_10 924 926 2 gb_21 926 927 2 gb_27 926 931 2 gb_27 927 928 2 gb_27 928 929 2 gb_6 928 930 2 gb_6 931 932 2 gb_5 931 933 2 gb_10 933 935 2 gb_21 935 936 2 gb_27 935 939 2 gb_27 936 937 2 gb_27 936 938 2 gb_27 939 940 2 gb_5 939 941 2 gb_10 941 943 2 gb_21 943 944 2 gb_27 943 947 2 gb_27 944 945 2 gb_18 947 948 2 gb_5 947 949 2 gb_10 949 951 2 gb_21 951 952 2 gb_27 951 960 2 gb_27 952 953 2 gb_27 953 954 2 gb_27 954 955 2 gb_27 955 956 2 gb_21 960 961 2 gb_5 960 962 2 gb_10 962 964 2 gb_21 964 965 2 gb_27 964 969 2 gb_27 965 966 2 gb_27 966 967 2 gb_27 966 968 2 gb_27 969 970 2 gb_5 969 971 2 gb_10 971 973 2 gb_21 973 974 2 gb_27 973 982 2 gb_27 974 975 2 gb_27 975 976 2 gb_27 976 977 2 gb_27 977 978 2 gb_21 982 983 2 gb_5 982 984 2 gb_10 984 986 2 gb_21 986 987 2 gb_27 986 992 2 gb_27 987 988 2 gb_27 988 989 2 gb_27 989 990 2 gb_6 989 991 2 gb_6 992 993 2 gb_5 992 994 2 gb_10 994 996 2 gb_21 996 997 2 gb_27 997 998 2 gb_5 997 999 2 gb_10 999 1001 2 gb_21 1001 1002 2 gb_27 1001 1007 2 gb_27 1002 1003 2 gb_27 1003 1004 2 gb_27 1004 1005 2 gb_6 1004 1006 2 gb_6 1007 1008 2 gb_5 1007 1009 2 gb_10 1009 1011 2 gb_21 1011 1012 2 gb_27 1011 1019 2 gb_27 1012 1013 2 gb_27 1013 1014 2 gb_27 1014 1015 2 gb_5 1014 1016 2 gb_9 1019 1020 2 gb_5 1019 1021 2 gb_10 1021 1023 2 gb_21 1023 1024 2 gb_27 1023 1037 2 gb_27 1024 1025 2 gb_27 1025 1026 2 gb_16 1025 1028 2 gb_16 1026 1030 2 gb_16 1028 1032 2 gb_16 1030 1034 2 gb_16 1032 1034 2 gb_16 1034 1035 2 gb_13 1037 1038 2 gb_5 1037 1039 2 gb_10 1039 1041 2 gb_21 1041 1042 2 gb_27 1041 1046 2 gb_27 1042 1043 2 gb_27 1043 1044 2 gb_32 1044 1045 2 gb_31 1046 1047 2 gb_5 1046 1048 2 gb_10 1048 1050 2 gb_21 1050 1051 2 gb_27 1050 1063 2 gb_27 1051 1052 2 gb_27 1052 1053 2 gb_16 1052 1055 2 gb_16 1053 1057 2 gb_16 1055 1059 2 gb_16 1057 1061 2 gb_16 1059 1061 2 gb_16 1063 1064 2 gb_5 1063 1065 2 gb_10 1065 1067 2 gb_21 1067 1068 2 gb_27 1067 1080 2 gb_27 1068 1069 2 gb_27 1069 1070 2 gb_16 1069 1072 2 gb_16 1070 1074 2 gb_16 1072 1076 2 gb_16 1074 1078 2 gb_16 1076 1078 2 gb_16 1080 1081 2 gb_5 1080 1082 2 gb_10 1082 1084 2 gb_21 1084 1085 2 gb_27 1084 1087 2 gb_27 1085 1086 2 gb_32 1087 1088 2 gb_5 1087 1089 2 gb_10 1089 1091 2 gb_21 1091 1092 2 gb_27 1091 1096 2 gb_27 1092 1093 2 gb_18 1092 1095 2 gb_27 1096 1097 2 gb_5 1096 1098 2 gb_10 1098 1100 2 gb_21 1100 1101 2 gb_27 1100 1113 2 gb_27 1101 1102 2 gb_27 1102 1103 2 gb_16 1102 1105 2 gb_16 1103 1107 2 gb_16 1105 1109 2 gb_16 1107 1111 2 gb_16 1109 1111 2 gb_16 1113 1114 2 gb_5 1113 1115 2 gb_10 1115 1116 2 gb_21 1115 1119 2 gb_21 1116 1117 2 gb_27 1116 1120 2 gb_27 1117 1118 2 gb_27 1118 1119 2 gb_27 1120 1121 2 gb_5 1120 1122 2 gb_10 1122 1124 2 gb_21 1124 1125 2 gb_27 1125 1126 2 gb_5 1125 1127 2 gb_10 1127 1129 2 gb_21 1129 1130 2 gb_27 1129 1139 2 gb_27 1130 1131 2 gb_27 1131 1132 2 gb_10 1131 1133 2 gb_10 1132 1135 2 gb_10 1133 1137 2 gb_10 1135 1137 2 gb_10 1139 1140 2 gb_5 1139 1141 2 gb_10 1141 1143 2 gb_21 1143 1144 2 gb_27 1143 1147 2 gb_27 1144 1145 2 gb_18 1147 1148 2 gb_5 1147 1149 2 gb_10 1149 1151 2 gb_21 1151 1152 2 gb_27 1151 1153 2 gb_27 1153 1154 2 gb_5 1153 1155 2 gb_10 1155 1157 2 gb_21 1157 1158 2 gb_27 1157 1162 2 gb_27 1158 1159 2 gb_27 1159 1160 2 gb_27 1159 1161 2 gb_27 1162 1163 2 gb_5 1162 1164 2 gb_10 1164 1166 2 gb_21 1166 1167 2 gb_27 1166 1171 2 gb_27 1167 1168 2 gb_27 1168 1169 2 gb_32 1169 1170 2 gb_31 1171 1172 2 gb_5 1171 1173 2 gb_10 1173 1175 2 gb_21 1175 1176 2 gb_27 1175 1184 2 gb_27 1176 1177 2 gb_27 1177 1178 2 gb_27 1178 1179 2 gb_27 1179 1180 2 gb_21 1184 1185 2 gb_5 1184 1186 2 gb_10 1186 1188 2 gb_21 1188 1189 2 gb_27 1189 1190 2 gb_5 1189 1191 2 gb_10 1191 1193 2 gb_21 1193 1194 2 gb_27 1193 1198 2 gb_27 1194 1195 2 gb_18 1194 1197 2 gb_27 1198 1199 2 gb_5 1198 1200 2 gb_10 1200 1202 2 gb_21 1202 1203 2 gb_27 1202 1207 2 gb_27 1203 1204 2 gb_27 1204 1205 2 gb_27 1204 1206 2 gb_27 1207 1208 2 gb_5 1207 1209 2 gb_10 1209 1211 2 gb_21 1211 1212 2 gb_27 1211 1216 2 gb_27 1212 1213 2 gb_18 1212 1215 2 gb_27 1216 1217 2 gb_5 1216 1218 2 gb_10 1218 1220 2 gb_21 1220 1221 2 gb_27 1220 1225 2 gb_27 1221 1222 2 gb_27 1222 1223 2 gb_27 1222 1224 2 gb_27 1225 1226 2 gb_5 1225 1227 2 gb_10 1227 1229 2 gb_21 1229 1230 2 gb_27 1229 1238 2 gb_27 1230 1231 2 gb_27 1231 1232 2 gb_27 1232 1233 2 gb_27 1233 1234 2 gb_21 1238 1239 2 gb_6 1238 1240 2 gb_6 [ pairs ] 447 451 1 447 455 1 448 450 1 448 454 1 449 452 1 449 453 1 450 455 1 451 454 1 1251 1245 1 ; C1 - C4 1251 1248 1 ; C1 - H3 1251 1254 1 ; C1 - C6 1249 1244 1 ; C2 - C5 1249 1246 1 ; C2 - H4 1247 1254 1 ; C3 - C6 1245 1250 1 ; C4 - H2 1245 1255 1 ; C4 - C7 1245 1253 1 ; C4 - N2 1244 1248 1 ; C5 - H3 1244 1257 1 ; C5 - C8 1244 1256 1 ; C5 - H5 1244 1261 1 ; C5 - C9 1252 1247 1 ; H1 - C3 1252 1244 1 ; H1 - C5 1252 1250 1 ; H1 - H2 1250 1248 1 ; H2 - H3 1248 1246 1 ; H3 - H4 1246 1254 1 ; H4 - C6 1246 1243 1 ; H4 - N1 1254 1259 1 ; C6 - C10 1254 1258 1 ; C6 - H6 1254 1262 1 ; C6 - H7 1255 1261 1 ; C7 - C9 1255 1260 1 ; C7 - H8 1255 1243 1 ; C7 - N1 1257 1262 1 ; C8 - H7 1257 1253 1 ; C8 - N2 1256 1259 1 ; H5 - C10 1256 1258 1 ; H5 - H6 1256 1253 1 ; H5 - N2 1261 1258 1 ; C9 - H6 1258 1260 1 ; H6 - H8 1262 1260 1 ; H7 - H8 1260 1253 1 ; H8 - N2 1243 1247 1 ; N1 - C3 1243 1250 1 ; N1 - H2 1243 1253 1 ; N1 - N2 1271 1265 1 ; C1 - C4 1271 1268 1 ; C1 - H3 1271 1274 1 ; C1 - C6 1269 1264 1 ; C2 - C5 1269 1266 1 ; C2 - H4 1267 1274 1 ; C3 - C6 1265 1270 1 ; C4 - H2 1265 1275 1 ; C4 - C7 1265 1273 1 ; C4 - N2 1264 1268 1 ; C5 - H3 1264 1277 1 ; C5 - C8 1264 1276 1 ; C5 - H5 1264 1281 1 ; C5 - C9 1272 1267 1 ; H1 - C3 1272 1264 1 ; H1 - C5 1272 1270 1 ; H1 - H2 1270 1268 1 ; H2 - H3 1268 1266 1 ; H3 - H4 1266 1274 1 ; H4 - C6 1266 1263 1 ; H4 - N1 1274 1279 1 ; C6 - C10 1274 1278 1 ; C6 - H6 1274 1282 1 ; C6 - H7 1275 1281 1 ; C7 - C9 1275 1280 1 ; C7 - H8 1275 1263 1 ; C7 - N1 1277 1282 1 ; C8 - H7 1277 1273 1 ; C8 - N2 1276 1279 1 ; H5 - C10 1276 1278 1 ; H5 - H6 1276 1273 1 ; H5 - N2 1281 1278 1 ; C9 - H6 1278 1280 1 ; H6 - H8 1282 1280 1 ; H7 - H8 1280 1273 1 ; H8 - N2 1263 1267 1 ; N1 - C3 1263 1270 1 ; N1 - H2 1263 1273 1 ; N1 - N2 1285 1291 1 ; C1 - H4 1288 1284 1 ; C2 - H1 1288 1291 1 ; C2 - H4 1290 1289 1 ; C3 - H3 1283 1289 1 ; N1 - H3 1284 1291 1 ; H1 - H4 1284 1287 1 ; H1 - N2 1286 1290 1 ; H2 - C3 1286 1284 1 ; H2 - H1 1286 1289 1 ; H2 - H3 1286 1287 1 ; H2 - N2 1 8 1 1 9 1 2 6 1 2 7 1 3 6 1 3 7 1 4 6 1 4 7 1 5 10 1 5 11 1 6 8 1 6 9 1 7 12 1 7 17 1 8 10 1 8 11 1 9 13 1 9 18 1 9 19 1 10 12 1 10 17 1 11 14 1 11 20 1 11 21 1 12 15 1 12 16 1 12 18 1 12 19 1 13 17 1 17 22 1 17 24 1 18 20 1 18 21 1 19 23 1 19 25 1 19 26 1 20 22 1 20 24 1 21 27 1 21 28 1 21 244 1 22 25 1 22 26 1 22 243 1 23 24 1 23 242 1 24 29 1 24 32 1 25 27 1 25 28 1 26 30 1 26 33 1 26 34 1 27 29 1 27 32 1 28 31 1 28 35 1 28 36 1 29 33 1 29 34 1 30 32 1 32 37 1 32 40 1 33 35 1 33 36 1 34 38 1 34 39 1 34 41 1 34 42 1 35 37 1 35 40 1 36 43 1 36 44 1 37 41 1 37 42 1 38 40 1 39 40 1 40 45 1 40 49 1 41 43 1 41 44 1 42 46 1 42 50 1 42 51 1 43 45 1 43 49 1 44 47 1 44 48 1 44 52 1 44 53 1 45 50 1 45 51 1 46 49 1 49 54 1 49 58 1 50 52 1 50 53 1 51 55 1 51 56 1 51 59 1 51 60 1 52 54 1 52 58 1 53 57 1 53 61 1 53 62 1 54 59 1 54 60 1 55 58 1 56 57 1 56 58 1 58 63 1 58 70 1 59 61 1 59 62 1 60 64 1 60 71 1 60 72 1 61 63 1 61 70 1 62 65 1 62 73 1 62 74 1 63 66 1 63 67 1 63 71 1 63 72 1 64 68 1 64 69 1 64 70 1 66 68 1 66 69 1 70 75 1 71 73 1 71 74 1 72 76 1 72 77 1 73 75 1 74 78 1 74 79 1 75 80 1 75 86 1 76 78 1 76 79 1 77 81 1 77 87 1 77 88 1 78 80 1 78 86 1 79 82 1 79 83 1 79 89 1 79 90 1 80 84 1 80 85 1 80 87 1 80 88 1 81 86 1 82 84 1 82 85 1 86 91 1 86 95 1 87 89 1 87 90 1 88 92 1 88 96 1 88 97 1 89 91 1 89 95 1 90 93 1 90 94 1 90 98 1 90 99 1 91 96 1 91 97 1 92 95 1 95 100 1 95 107 1 96 98 1 96 99 1 97 101 1 97 108 1 97 109 1 98 100 1 98 107 1 99 102 1 99 110 1 99 111 1 100 103 1 100 104 1 100 108 1 100 109 1 101 105 1 101 106 1 101 107 1 103 105 1 103 106 1 107 112 1 107 116 1 108 110 1 108 111 1 109 113 1 109 117 1 109 118 1 110 112 1 110 116 1 111 114 1 111 119 1 111 120 1 112 115 1 112 117 1 112 118 1 113 116 1 116 121 1 116 128 1 117 119 1 117 120 1 118 122 1 118 129 1 118 130 1 119 121 1 119 128 1 120 123 1 120 131 1 120 132 1 121 124 1 121 125 1 121 129 1 121 130 1 122 126 1 122 127 1 122 128 1 124 126 1 124 127 1 128 133 1 128 145 1 129 131 1 129 132 1 130 134 1 130 146 1 130 147 1 131 133 1 131 145 1 132 135 1 132 137 1 132 148 1 132 149 1 133 146 1 133 147 1 134 145 1 145 150 1 145 156 1 146 148 1 146 149 1 147 151 1 147 157 1 147 158 1 148 150 1 148 156 1 149 152 1 149 153 1 149 159 1 149 160 1 150 154 1 150 155 1 150 157 1 150 158 1 151 156 1 152 154 1 152 155 1 156 161 1 156 165 1 157 159 1 157 160 1 158 162 1 158 164 1 158 166 1 158 167 1 159 161 1 159 165 1 160 163 1 160 168 1 160 169 1 161 166 1 161 167 1 162 165 1 163 164 1 164 165 1 165 170 1 165 176 1 166 168 1 166 169 1 167 171 1 167 177 1 167 178 1 168 170 1 168 176 1 169 172 1 169 173 1 169 179 1 169 180 1 170 174 1 170 175 1 170 177 1 170 178 1 171 176 1 172 174 1 172 175 1 176 181 1 176 182 1 177 179 1 177 180 1 178 183 1 178 184 1 179 181 1 179 182 1 180 185 1 180 186 1 181 183 1 181 184 1 182 187 1 182 191 1 183 185 1 183 186 1 184 188 1 184 189 1 184 192 1 184 193 1 185 187 1 185 191 1 186 190 1 186 194 1 186 195 1 187 192 1 187 193 1 188 191 1 189 190 1 189 191 1 191 196 1 191 200 1 192 194 1 192 195 1 193 197 1 193 199 1 193 201 1 193 202 1 194 196 1 194 200 1 195 198 1 195 203 1 195 204 1 196 201 1 196 202 1 197 200 1 198 199 1 199 200 1 200 205 1 200 208 1 201 203 1 201 204 1 202 206 1 202 207 1 202 209 1 202 210 1 203 205 1 203 208 1 204 211 1 204 212 1 205 209 1 205 210 1 206 208 1 207 208 1 208 213 1 208 217 1 209 211 1 209 212 1 210 214 1 210 218 1 210 219 1 211 213 1 211 217 1 212 215 1 212 216 1 212 220 1 212 221 1 213 218 1 213 219 1 214 217 1 217 222 1 217 230 1 218 220 1 218 221 1 219 223 1 219 231 1 219 232 1 220 222 1 220 230 1 221 224 1 221 233 1 221 234 1 222 225 1 222 231 1 222 232 1 223 226 1 223 230 1 224 227 1 224 228 1 224 229 1 230 235 1 230 238 1 231 233 1 231 234 1 232 236 1 232 239 1 232 240 1 233 235 1 233 238 1 234 237 1 234 241 1 234 242 1 235 239 1 235 240 1 236 238 1 238 243 1 238 245 1 239 241 1 239 242 1 240 244 1 240 246 1 240 247 1 241 243 1 241 245 1 242 248 1 242 249 1 243 246 1 243 247 1 244 245 1 245 250 1 245 258 1 246 248 1 246 249 1 247 251 1 247 259 1 247 260 1 248 250 1 248 258 1 249 252 1 249 261 1 249 262 1 250 253 1 250 259 1 250 260 1 251 254 1 251 258 1 252 255 1 252 256 1 252 257 1 258 263 1 258 270 1 259 261 1 259 262 1 260 264 1 260 271 1 260 272 1 261 263 1 261 270 1 262 265 1 262 273 1 262 274 1 263 266 1 263 267 1 263 271 1 263 272 1 264 268 1 264 269 1 264 270 1 266 268 1 266 269 1 270 275 1 270 287 1 271 273 1 271 274 1 272 276 1 272 288 1 272 289 1 273 275 1 273 287 1 274 277 1 274 279 1 274 290 1 274 291 1 275 288 1 275 289 1 276 287 1 287 292 1 287 296 1 288 290 1 288 291 1 289 293 1 289 295 1 289 297 1 289 298 1 290 292 1 290 296 1 291 294 1 291 299 1 291 300 1 292 297 1 292 298 1 293 296 1 294 295 1 295 296 1 296 301 1 296 304 1 297 299 1 297 300 1 298 302 1 298 303 1 298 305 1 298 306 1 299 301 1 299 304 1 300 307 1 300 308 1 301 305 1 301 306 1 302 304 1 303 304 1 304 309 1 304 315 1 305 307 1 305 308 1 306 310 1 306 316 1 306 317 1 307 309 1 307 315 1 308 311 1 308 312 1 308 318 1 308 319 1 309 313 1 309 314 1 309 316 1 309 317 1 310 315 1 311 313 1 311 314 1 315 320 1 315 324 1 316 318 1 316 319 1 317 321 1 317 325 1 317 326 1 318 320 1 318 324 1 319 322 1 319 323 1 319 327 1 319 328 1 320 325 1 320 326 1 321 324 1 324 329 1 324 332 1 325 327 1 325 328 1 326 330 1 326 333 1 326 334 1 327 329 1 327 332 1 328 331 1 328 335 1 328 336 1 329 333 1 329 334 1 330 332 1 332 337 1 332 346 1 333 335 1 333 336 1 334 338 1 334 347 1 334 348 1 335 337 1 335 346 1 336 339 1 336 340 1 336 349 1 336 352 1 337 347 1 337 348 1 338 346 1 346 350 1 346 351 1 346 353 1 347 349 1 347 352 1 348 354 1 348 355 1 349 356 1 349 357 1 350 354 1 350 355 1 351 353 1 352 353 1 353 358 1 354 356 1 354 357 1 355 359 1 355 360 1 356 358 1 357 361 1 357 362 1 358 363 1 358 369 1 359 361 1 359 362 1 360 364 1 360 370 1 360 371 1 361 363 1 361 369 1 362 365 1 362 366 1 362 372 1 362 373 1 363 367 1 363 368 1 363 370 1 363 371 1 364 369 1 365 367 1 365 368 1 369 374 1 369 378 1 370 372 1 370 373 1 371 375 1 371 379 1 371 380 1 372 374 1 372 378 1 373 376 1 373 377 1 373 381 1 373 384 1 374 379 1 374 380 1 375 378 1 378 382 1 378 383 1 378 385 1 379 381 1 379 384 1 380 386 1 380 387 1 381 388 1 381 389 1 382 386 1 382 387 1 383 385 1 384 385 1 385 390 1 385 398 1 386 388 1 386 389 1 387 391 1 387 399 1 387 400 1 388 390 1 388 398 1 389 392 1 389 401 1 389 402 1 390 393 1 390 399 1 390 400 1 391 394 1 391 398 1 392 395 1 392 396 1 392 397 1 398 403 1 398 409 1 399 401 1 399 402 1 400 404 1 400 410 1 400 411 1 401 403 1 401 409 1 402 405 1 402 406 1 402 412 1 402 413 1 403 407 1 403 408 1 403 410 1 403 411 1 404 409 1 405 407 1 405 408 1 409 414 1 409 417 1 410 412 1 410 413 1 411 415 1 411 416 1 411 418 1 411 419 1 412 414 1 412 417 1 413 420 1 413 421 1 414 418 1 414 419 1 415 417 1 416 417 1 417 422 1 417 426 1 418 420 1 418 421 1 419 423 1 419 427 1 419 428 1 420 422 1 420 426 1 421 424 1 421 429 1 421 430 1 422 425 1 422 427 1 422 428 1 423 426 1 426 431 1 427 429 1 427 430 1 428 432 1 428 433 1 429 431 1 430 434 1 430 435 1 431 436 1 431 445 1 432 434 1 432 435 1 433 437 1 433 446 1 433 447 1 434 436 1 434 445 1 435 438 1 435 439 1 435 448 1 435 449 1 436 446 1 436 447 1 437 445 1 445 450 1 445 454 1 446 448 1 446 449 1 447 456 1 449 457 1 449 458 1 450 456 1 454 459 1 454 475 1 455 457 1 455 458 1 456 460 1 456 476 1 456 477 1 457 459 1 457 475 1 458 461 1 458 463 1 458 478 1 458 479 1 459 476 1 459 477 1 460 475 1 475 480 1 475 483 1 476 478 1 476 479 1 477 481 1 477 482 1 477 484 1 477 485 1 478 480 1 478 483 1 479 486 1 479 487 1 480 484 1 480 485 1 481 483 1 482 483 1 483 488 1 483 492 1 484 486 1 484 487 1 485 489 1 485 493 1 485 494 1 486 488 1 486 492 1 487 490 1 487 491 1 487 495 1 487 496 1 488 493 1 488 494 1 489 492 1 492 497 1 492 500 1 493 495 1 493 496 1 494 498 1 494 501 1 494 502 1 495 497 1 495 500 1 496 499 1 496 503 1 496 504 1 497 501 1 497 502 1 498 500 1 500 505 1 500 509 1 501 503 1 501 504 1 502 506 1 502 508 1 502 510 1 502 511 1 503 505 1 503 509 1 504 507 1 504 512 1 504 513 1 505 510 1 505 511 1 506 509 1 507 508 1 508 509 1 509 514 1 509 515 1 510 512 1 510 513 1 511 516 1 511 517 1 512 514 1 512 515 1 513 518 1 513 519 1 514 516 1 514 517 1 515 520 1 515 521 1 516 518 1 516 519 1 517 522 1 517 523 1 518 520 1 518 521 1 519 524 1 519 525 1 520 522 1 520 523 1 521 526 1 521 530 1 522 524 1 522 525 1 523 527 1 523 531 1 523 532 1 524 526 1 524 530 1 525 528 1 525 529 1 525 533 1 525 534 1 526 531 1 526 532 1 527 530 1 530 535 1 530 539 1 531 533 1 531 534 1 532 536 1 532 540 1 532 541 1 533 535 1 533 539 1 534 537 1 534 542 1 534 543 1 535 538 1 535 540 1 535 541 1 536 539 1 539 544 1 539 551 1 540 542 1 540 543 1 541 545 1 541 552 1 541 553 1 542 544 1 542 551 1 543 546 1 543 554 1 543 555 1 544 547 1 544 548 1 544 552 1 544 553 1 545 549 1 545 550 1 545 551 1 547 549 1 547 550 1 551 556 1 552 554 1 552 555 1 553 557 1 553 558 1 554 556 1 555 559 1 555 560 1 556 561 1 556 564 1 557 559 1 557 560 1 558 562 1 558 563 1 558 565 1 558 566 1 559 561 1 559 564 1 560 567 1 560 568 1 561 565 1 561 566 1 562 564 1 563 564 1 564 569 1 564 572 1 565 567 1 565 568 1 566 570 1 566 571 1 566 573 1 566 574 1 567 569 1 567 572 1 568 575 1 568 576 1 569 573 1 569 574 1 570 572 1 571 572 1 572 577 1 572 581 1 573 575 1 573 576 1 574 578 1 574 580 1 574 582 1 574 583 1 575 577 1 575 581 1 576 579 1 576 584 1 576 585 1 577 582 1 577 583 1 578 581 1 579 580 1 580 581 1 581 586 1 581 590 1 582 584 1 582 585 1 583 587 1 583 591 1 583 592 1 584 586 1 584 590 1 585 588 1 585 589 1 585 593 1 585 594 1 586 591 1 586 592 1 587 590 1 590 595 1 591 593 1 591 594 1 592 596 1 592 597 1 593 595 1 594 598 1 594 599 1 595 600 1 595 604 1 596 598 1 596 599 1 597 601 1 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1235 1 1232 1236 1 1232 1237 1 [ constraints ] 447 448 1 0.100 1251 1252 1 1.0880e-01 1249 1250 1 1.0870e-01 1247 1248 1 1.0870e-01 1245 1246 1 1.0870e-01 1255 1256 1 1.0870e-01 1257 1258 1 1.0870e-01 1261 1262 1 1.0880e-01 1259 1260 1 1.0870e-01 1271 1272 1 1.0880e-01 1269 1270 1 1.0870e-01 1267 1268 1 1.0870e-01 1265 1266 1 1.0870e-01 1275 1276 1 1.0870e-01 1277 1278 1 1.0870e-01 1281 1282 1 1.0880e-01 1279 1280 1 1.0870e-01 1285 1286 1 1.0830e-01 1288 1289 1 1.0830e-01 1290 1291 1 1.0790e-01 1283 1284 1 1.0110e-01 1 2 1 0.100 1 3 1 0.100 1 4 1 0.100 9 10 1 0.100 19 20 1 0.100 26 27 1 0.100 30 31 1 0.100 34 35 1 0.100 42 43 1 0.100 51 52 1 0.100 60 61 1 0.100 67 68 1 0.100 67 69 1 0.100 72 73 1 0.100 77 78 1 0.100 83 84 1 0.100 83 85 1 0.100 88 89 1 0.100 97 98 1 0.100 104 105 1 0.100 104 106 1 0.100 109 110 1 0.100 118 119 1 0.100 125 126 1 0.100 125 127 1 0.100 130 131 1 0.100 135 136 1 0.109 137 138 1 0.109 139 140 1 0.109 141 142 1 0.109 143 144 1 0.109 147 148 1 0.100 153 154 1 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1 0.100 763 764 1 0.100 772 773 1 0.100 778 779 1 0.100 783 784 1 0.100 ;uncommented out HIS83 785 786 1 0.109 ;uncommented out HIS83 787 788 1 0.109 ;uncommented out HIS83 792 793 1 0.100 796 797 1 0.100 801 802 1 0.100 808 809 1 0.100 808 810 1 0.100 808 811 1 0.100 814 815 1 0.100 823 824 1 0.100 832 833 1 0.100 837 838 1 0.100 841 842 1 0.100 845 846 1 0.100 850 851 1 0.100 860 861 1 0.100 867 868 1 0.100 867 869 1 0.100 867 870 1 0.100 873 874 1 0.100 882 883 1 0.100 886 887 1 0.100 890 891 1 0.100 898 899 1 0.100 902 903 1 0.100 907 908 1 0.100 912 913 1 0.109 914 915 1 0.109 916 917 1 0.109 918 919 1 0.109 920 921 1 0.109 924 925 1 0.100 933 934 1 0.100 941 942 1 0.100 945 946 1 0.100 949 950 1 0.100 956 957 1 0.100 956 958 1 0.100 956 959 1 0.100 962 963 1 0.100 971 972 1 0.100 978 979 1 0.100 978 980 1 0.100 978 981 1 0.100 984 985 1 0.100 994 995 1 0.100 999 1000 1 0.100 1009 1010 1 0.100 1016 1017 1 0.100 1016 1018 1 0.100 1021 1022 1 0.100 1026 1027 1 0.109 1028 1029 1 0.109 1030 1031 1 0.109 1032 1033 1 0.109 1035 1036 1 0.100 1039 1040 1 0.100 1048 1049 1 0.100 1053 1054 1 0.109 1055 1056 1 0.109 1057 1058 1 0.109 1059 1060 1 0.109 1061 1062 1 0.109 1065 1066 1 0.100 1070 1071 1 0.109 1072 1073 1 0.109 1074 1075 1 0.109 1076 1077 1 0.109 1078 1079 1 0.109 1082 1083 1 0.100 1089 1090 1 0.100 1093 1094 1 0.100 1098 1099 1 0.100 1103 1104 1 0.109 1105 1106 1 0.109 1107 1108 1 0.109 1109 1110 1 0.109 1111 1112 1 0.109 1122 1123 1 0.100 1127 1128 1 0.100 1133 1134 1 0.109 1135 1136 1 0.109 1137 1138 1 0.100 1141 1142 1 0.100 1145 1146 1 0.100 1149 1150 1 0.100 1155 1156 1 0.100 1164 1165 1 0.100 1173 1174 1 0.100 1180 1181 1 0.100 1180 1182 1 0.100 1180 1183 1 0.100 1186 1187 1 0.100 1191 1192 1 0.100 1195 1196 1 0.100 1200 1201 1 0.100 1209 1210 1 0.100 1213 1214 1 0.100 1218 1219 1 0.100 1227 1228 1 0.100 1234 1235 1 0.100 1234 1236 1 0.100 1234 1237 1 0.100 1292 1293 1 0.100 1292 1294 1 0.100 1293 1294 1 0.163298 1295 1296 1 0.100 1295 1297 1 0.100 1296 1297 1 0.163298 1298 1299 1 0.100 1298 1300 1 0.100 1299 1300 1 0.163298 1301 1302 1 0.100 1301 1303 1 0.100 1302 1303 1 0.163298 1304 1305 1 0.100 1304 1306 1 0.100 1305 1306 1 0.163298 1307 1308 1 0.100 1307 1309 1 0.100 1308 1309 1 0.163298 1310 1311 1 0.100 1310 1312 1 0.100 1311 1312 1 0.163298 1313 1314 1 0.100 1313 1315 1 0.100 1314 1315 1 0.163298 1316 1317 1 0.100 1316 1318 1 0.100 1317 1318 1 0.163298 1319 1320 1 0.100 1319 1321 1 0.100 1320 1321 1 0.163298 1322 1323 1 0.100 1322 1324 1 0.100 1323 1324 1 0.163298 1325 1326 1 0.100 1325 1327 1 0.100 1326 1327 1 0.163298 1328 1329 1 0.100 1328 1330 1 0.100 1329 1330 1 0.163298 1331 1332 1 0.100 1331 1333 1 0.100 1332 1333 1 0.163298 1334 1335 1 0.100 1334 1336 1 0.100 1335 1336 1 0.163298 1337 1338 1 0.100 1337 1339 1 0.100 1338 1339 1 0.163298 1340 1341 1 0.100 1340 1342 1 0.100 1341 1342 1 0.163298 1343 1344 1 0.100 1343 1345 1 0.100 1344 1345 1 0.163298 1346 1347 1 0.100 1346 1348 1 0.100 1347 1348 1 0.163298 1349 1350 1 0.100 1349 1351 1 0.100 1350 1351 1 0.163298 1352 1353 1 0.100 1352 1354 1 0.100 1353 1354 1 0.163298 1355 1356 1 0.100 1355 1357 1 0.100 1356 1357 1 0.163298 1358 1359 1 0.100 1358 1360 1 0.100 1359 1360 1 0.163298 1361 1362 1 0.100 1361 1363 1 0.100 1362 1363 1 0.163298 1364 1365 1 0.100 1364 1366 1 0.100 1365 1366 1 0.163298 1367 1368 1 0.100 1367 1369 1 0.100 1368 1369 1 0.163298 1370 1371 1 0.100 1370 1372 1 0.100 1371 1372 1 0.163298 1373 1374 1 0.100 1373 1375 1 0.100 1374 1375 1 0.163298 1376 1377 1 0.100 1376 1378 1 0.100 1377 1378 1 0.163298 1379 1380 1 0.100 1379 1381 1 0.100 1380 1381 1 0.163298 1382 1383 1 0.100 1382 1384 1 0.100 1383 1384 1 0.163298 1385 1386 1 0.100 1385 1387 1 0.100 1386 1387 1 0.163298 1388 1389 1 0.100 1388 1390 1 0.100 1389 1390 1 0.163298 1391 1392 1 0.100 1391 1393 1 0.100 1392 1393 1 0.163298 1394 1395 1 0.100 1394 1396 1 0.100 1395 1396 1 0.163298 1397 1398 1 0.100 1397 1399 1 0.100 1398 1399 1 0.163298 1400 1401 1 0.100 1400 1402 1 0.100 1401 1402 1 0.163298 1403 1404 1 0.100 1403 1405 1 0.100 1404 1405 1 0.163298 1406 1407 1 0.100 1406 1408 1 0.100 1407 1408 1 0.163298 1409 1410 1 0.100 1409 1411 1 0.100 1410 1411 1 0.163298 1412 1413 1 0.100 1412 1414 1 0.100 1413 1414 1 0.163298 1415 1416 1 0.100 1415 1417 1 0.100 1416 1417 1 0.163298 1418 1419 1 0.100 1418 1420 1 0.100 1419 1420 1 0.163298 1421 1422 1 0.100 1421 1423 1 0.100 1422 1423 1 0.163298 1424 1425 1 0.100 1424 1426 1 0.100 1425 1426 1 0.163298 1427 1428 1 0.100 1427 1429 1 0.100 1428 1429 1 0.163298 1430 1431 1 0.100 1430 1432 1 0.100 1431 1432 1 0.163298 1433 1434 1 0.100 1433 1435 1 0.100 1434 1435 1 0.163298 1436 1437 1 0.100 1436 1438 1 0.100 1437 1438 1 0.163298 1439 1440 1 0.100 1439 1441 1 0.100 1440 1441 1 0.163298 1442 1443 1 0.100 1442 1444 1 0.100 1443 1444 1 0.163298 [ angles ] 448 447 449 2 ga_18 447 449 450 2 ga_13 447 449 454 2 ga_13 450 449 454 2 ga_13 449 450 451 2 ga_15 450 451 452 2 ga_15 450 451 453 2 ga_15 452 451 453 2 ga_15 449 454 455 2 ga_30 785 789 1242 1 125.5 866 787 789 1242 1 125.5 866 1242 1243 1244 1 123.5 866 1242 1243 1251 1 123.5 866 1242 1253 1254 1 123.5 866 1242 1253 1261 1 123.5 866 1242 1263 1264 1 123.5 866 1242 1263 1271 1 123.5 866 1242 1273 1274 1 123.5 866 1242 1273 1281 1 123.5 866 1242 1287 1288 1 128.5 866 1242 1287 1290 1 128.5 866 1263 1242 1287 1 180.0 206 1263 1242 1273 1 90.0 680 1263 1242 1253 1 90.0 680 1263 1242 789 1 90.0 680 1263 1242 1243 1 90.0 680 1287 1242 1273 1 90.0 680 1287 1242 1253 1 90.0 680 1287 1242 789 1 90.0 680 1287 1242 1243 1 90.0 680 1273 1242 1253 1 180.0 206 1273 1242 789 1 90.0 680 1273 1242 1243 1 90.0 680 1253 1242 789 1 90.0 680 1253 1242 1243 1 90.0 680 789 1242 1243 1 180.0 206 783 782 785 2 ga_7 782 783 784 2 ga_36 782 783 787 2 ga_7 784 783 787 2 ga_36 782 785 786 2 ga_36 782 785 789 2 ga_7 786 785 789 2 ga_36 783 787 788 2 ga_36 783 787 789 2 ga_7 788 787 789 2 ga_36 785 789 787 2 ga_7 1251 1249 1247 1 1.1997e+02 5.6216e+02 ; C1 - C2 - C3 1251 1249 1250 1 1.2001e+02 4.0551e+02 ; C1 - C2 - H2 1251 1243 1244 1 1.1804e+02 5.6911e+02 ; C1 - N1 - C5 1249 1251 1252 1 1.2109e+02 4.0367e+02 ; C2 - C1 - H1 1249 1251 1243 1 1.2263e+02 5.7873e+02 ; C2 - C1 - N1 1249 1247 1245 1 1.1997e+02 5.6216e+02 ; C2 - C3 - C4 1249 1247 1248 1 1.2001e+02 4.0551e+02 ; C2 - C3 - H3 1247 1249 1250 1 1.2001e+02 4.0551e+02 ; C3 - C2 - H2 1247 1245 1244 1 1.1907e+02 5.6199e+02 ; C3 - C4 - C5 1247 1245 1246 1 1.2001e+02 4.0551e+02 ; C3 - C4 - H4 1245 1247 1248 1 1.2001e+02 4.0551e+02 ; C4 - C3 - H3 1245 1244 1254 1 1.2113e+02 5.3631e+02 ; C4 - C5 - C6 1245 1244 1243 1 1.2165e+02 5.7898e+02 ; C4 - C5 - N1 1244 1245 1246 1 1.2108e+02 4.0116e+02 ; C5 - C4 - H4 1244 1254 1255 1 1.2113e+02 5.3631e+02 ; C5 - C6 - C7 1244 1254 1253 1 1.1660e+02 5.6944e+02 ; C5 - C6 - N2 1252 1251 1243 1 1.1594e+02 4.3363e+02 ; H1 - C1 - N1 1254 1244 1243 1 1.1660e+02 5.6944e+02 ; C6 - C5 - N1 1254 1255 1257 1 1.1907e+02 5.6199e+02 ; C6 - C7 - C8 1254 1255 1256 1 1.2108e+02 4.0116e+02 ; C6 - C7 - H5 1254 1253 1261 1 1.1804e+02 5.6911e+02 ; C6 - N2 - C9 1255 1254 1253 1 1.2165e+02 5.7898e+02 ; C7 - C6 - N2 1255 1257 1259 1 1.1997e+02 5.6216e+02 ; C7 - C8 - C10 1255 1257 1258 1 1.2001e+02 4.0551e+02 ; C7 - C8 - H6 1257 1255 1256 1 1.2001e+02 4.0551e+02 ; C8 - C7 - H5 1257 1259 1261 1 1.1997e+02 5.6216e+02 ; C8 - C10 - C9 1257 1259 1260 1 1.2001e+02 4.0551e+02 ; C8 - C10 - H8 1261 1259 1260 1 1.2001e+02 4.0551e+02 ; C9 - C10 - H8 1259 1257 1258 1 1.2001e+02 4.0551e+02 ; C10 - C8 - H6 1259 1261 1262 1 1.2109e+02 4.0367e+02 ; C10 - C9 - H7 1259 1261 1253 1 1.2263e+02 5.7873e+02 ; C10 - C9 - N2 1262 1261 1253 1 1.1594e+02 4.3363e+02 ; H7 - C9 - N2 1271 1269 1267 1 1.1997e+02 5.6216e+02 ; C1 - C2 - C3 1271 1269 1270 1 1.2001e+02 4.0551e+02 ; C1 - C2 - H2 1271 1263 1264 1 1.1804e+02 5.6911e+02 ; C1 - N1 - C5 1269 1271 1272 1 1.2109e+02 4.0367e+02 ; C2 - C1 - H1 1269 1271 1263 1 1.2263e+02 5.7873e+02 ; C2 - C1 - N1 1269 1267 1265 1 1.1997e+02 5.6216e+02 ; C2 - C3 - C4 1269 1267 1268 1 1.2001e+02 4.0551e+02 ; C2 - C3 - H3 1267 1269 1270 1 1.2001e+02 4.0551e+02 ; C3 - C2 - H2 1267 1265 1264 1 1.1907e+02 5.6199e+02 ; C3 - C4 - C5 1267 1265 1266 1 1.2001e+02 4.0551e+02 ; C3 - C4 - H4 1265 1267 1268 1 1.2001e+02 4.0551e+02 ; C4 - C3 - H3 1265 1264 1274 1 1.2113e+02 5.3631e+02 ; C4 - C5 - C6 1265 1264 1263 1 1.2165e+02 5.7898e+02 ; C4 - C5 - N1 1264 1265 1266 1 1.2108e+02 4.0116e+02 ; C5 - C4 - H4 1264 1274 1275 1 1.2113e+02 5.3631e+02 ; C5 - C6 - C7 1264 1274 1273 1 1.1660e+02 5.6944e+02 ; C5 - C6 - N2 1272 1271 1263 1 1.1594e+02 4.3363e+02 ; H1 - C1 - N1 1274 1264 1263 1 1.1660e+02 5.6944e+02 ; C6 - C5 - N1 1274 1275 1277 1 1.1907e+02 5.6199e+02 ; C6 - C7 - C8 1274 1275 1276 1 1.2108e+02 4.0116e+02 ; C6 - C7 - H5 1274 1273 1281 1 1.1804e+02 5.6911e+02 ; C6 - N2 - C9 1275 1274 1273 1 1.2165e+02 5.7898e+02 ; C7 - C6 - N2 1275 1277 1279 1 1.1997e+02 5.6216e+02 ; C7 - C8 - C10 1275 1277 1278 1 1.2001e+02 4.0551e+02 ; C7 - C8 - H6 1277 1275 1276 1 1.2001e+02 4.0551e+02 ; C8 - C7 - H5 1277 1279 1281 1 1.1997e+02 5.6216e+02 ; C8 - C10 - C9 1277 1279 1280 1 1.2001e+02 4.0551e+02 ; C8 - C10 - H8 1281 1279 1280 1 1.2001e+02 4.0551e+02 ; C9 - C10 - H8 1279 1277 1278 1 1.2001e+02 4.0551e+02 ; C10 - C8 - H6 1279 1281 1282 1 1.2109e+02 4.0367e+02 ; C10 - C9 - H7 1279 1281 1273 1 1.2263e+02 5.7873e+02 ; C10 - C9 - N2 1282 1281 1273 1 1.1594e+02 4.3363e+02 ; H7 - C9 - N2 1285 1288 1289 1 1.2911e+02 3.9489e+02 ; C1 - C2 - H3 1285 1288 1287 1 1.1175e+02 6.0258e+02 ; C1 - C2 - N2 1285 1283 1290 1 1.0990e+02 5.7689e+02 ; C1 - N1 - C3 1285 1283 1284 1 1.2550e+02 3.9346e+02 ; C1 - N1 - H1 1288 1285 1283 1 1.0942e+02 6.1011e+02 ; C2 - C1 - N1 1288 1285 1286 1 1.2911e+02 3.9489e+02 ; C2 - C1 - H2 1288 1287 1290 1 1.0567e+02 5.9480e+02 ; C2 - N2 - C3 1290 1283 1284 1 1.2550e+02 3.9346e+02 ; C3 - N1 - H1 1283 1285 1286 1 1.1966e+02 4.2024e+02 ; N1 - C1 - H2 1283 1290 1291 1 1.2210e+02 4.1639e+02 ; N1 - C3 - H4 1283 1290 1287 1 1.1202e+02 6.2576e+02 ; N1 - C3 - N2 1289 1288 1287 1 1.2003e+02 4.1840e+02 ; H3 - C2 - N2 1291 1290 1287 1 1.2538e+02 4.1949e+02 ; H4 - C3 - N2 1241 1086 1085 1 95.00 125.52 1241 438 437 1 130.00 167.36 1241 438 441 1 126.00 167.36 1086 1241 438 1 130.00 167.36 1241 1132 1131 1 130.00 167.36 1241 1132 1135 1 126.00 167.36 1086 1241 1132 1 130.00 167.36 438 1241 1132 1 100.00 167.36 2 1 3 2 ga_10 2 1 4 2 ga_10 2 1 5 2 ga_11 3 1 4 2 ga_10 3 1 5 2 ga_11 4 1 5 2 ga_11 1 5 6 2 ga_13 1 5 7 2 ga_13 6 5 7 2 ga_13 5 7 8 2 ga_30 5 7 9 2 ga_19 8 7 9 2 ga_33 7 9 10 2 ga_32 7 9 11 2 ga_31 10 9 11 2 ga_18 9 11 12 2 ga_13 9 11 17 2 ga_13 12 11 17 2 ga_13 11 12 13 2 ga_15 12 13 14 2 ga_15 13 14 15 2 ga_22 13 14 16 2 ga_22 15 14 16 2 ga_38 11 17 18 2 ga_30 11 17 19 2 ga_19 18 17 19 2 ga_33 17 19 20 2 ga_32 17 19 21 2 ga_31 20 19 21 2 ga_18 19 21 22 2 ga_13 19 21 24 2 ga_13 22 21 24 2 ga_13 21 22 23 2 ga_16 22 23 244 2 ga_6 21 24 25 2 ga_30 21 24 26 2 ga_19 25 24 26 2 ga_33 24 26 27 2 ga_32 24 26 28 2 ga_31 27 26 28 2 ga_18 26 28 29 2 ga_13 26 28 32 2 ga_13 29 28 32 2 ga_13 28 29 30 2 ga_13 29 30 31 2 ga_12 28 32 33 2 ga_30 28 32 34 2 ga_19 33 32 34 2 ga_33 32 34 35 2 ga_32 32 34 36 2 ga_31 35 34 36 2 ga_18 34 36 37 2 ga_13 34 36 40 2 ga_13 37 36 40 2 ga_13 36 37 38 2 ga_15 36 37 39 2 ga_15 38 37 39 2 ga_15 36 40 41 2 ga_30 36 40 42 2 ga_19 41 40 42 2 ga_33 40 42 43 2 ga_32 40 42 44 2 ga_31 43 42 44 2 ga_18 42 44 45 2 ga_13 42 44 49 2 ga_13 45 44 49 2 ga_13 44 45 46 2 ga_15 45 46 47 2 ga_22 45 46 48 2 ga_22 47 46 48 2 ga_38 44 49 50 2 ga_30 44 49 51 2 ga_19 50 49 51 2 ga_33 49 51 52 2 ga_32 49 51 53 2 ga_31 52 51 53 2 ga_18 51 53 54 2 ga_13 51 53 58 2 ga_13 54 53 58 2 ga_13 53 54 55 2 ga_15 53 54 56 2 ga_15 55 54 56 2 ga_15 54 55 57 2 ga_15 53 58 59 2 ga_30 53 58 60 2 ga_19 59 58 60 2 ga_33 58 60 61 2 ga_32 58 60 62 2 ga_31 61 60 62 2 ga_18 60 62 63 2 ga_13 60 62 70 2 ga_13 63 62 70 2 ga_13 62 63 64 2 ga_15 63 64 65 2 ga_15 64 65 66 2 ga_30 64 65 67 2 ga_19 66 65 67 2 ga_33 65 67 68 2 ga_23 65 67 69 2 ga_23 68 67 69 2 ga_24 62 70 71 2 ga_30 62 70 72 2 ga_19 71 70 72 2 ga_33 70 72 73 2 ga_32 70 72 74 2 ga_31 73 72 74 2 ga_18 72 74 75 2 ga_13 74 75 76 2 ga_30 74 75 77 2 ga_19 76 75 77 2 ga_33 75 77 78 2 ga_32 75 77 79 2 ga_31 78 77 79 2 ga_18 77 79 80 2 ga_13 77 79 86 2 ga_13 80 79 86 2 ga_13 79 80 81 2 ga_15 80 81 82 2 ga_30 80 81 83 2 ga_19 82 81 83 2 ga_33 81 83 84 2 ga_23 81 83 85 2 ga_23 84 83 85 2 ga_24 79 86 87 2 ga_30 79 86 88 2 ga_19 87 86 88 2 ga_33 86 88 89 2 ga_32 86 88 90 2 ga_31 89 88 90 2 ga_18 88 90 91 2 ga_13 88 90 95 2 ga_13 91 90 95 2 ga_13 90 91 92 2 ga_15 91 92 93 2 ga_22 91 92 94 2 ga_22 93 92 94 2 ga_38 90 95 96 2 ga_30 90 95 97 2 ga_19 96 95 97 2 ga_33 95 97 98 2 ga_32 95 97 99 2 ga_31 98 97 99 2 ga_18 97 99 100 2 ga_13 97 99 107 2 ga_13 100 99 107 2 ga_13 99 100 101 2 ga_15 100 101 102 2 ga_15 101 102 103 2 ga_30 101 102 104 2 ga_19 103 102 104 2 ga_33 102 104 105 2 ga_23 102 104 106 2 ga_23 105 104 106 2 ga_24 99 107 108 2 ga_30 99 107 109 2 ga_19 108 107 109 2 ga_33 107 109 110 2 ga_32 107 109 111 2 ga_31 110 109 111 2 ga_18 109 111 112 2 ga_13 109 111 116 2 ga_13 112 111 116 2 ga_13 111 112 113 2 ga_15 112 113 114 2 ga_16 113 114 115 2 ga_4 111 116 117 2 ga_30 111 116 118 2 ga_19 117 116 118 2 ga_33 116 118 119 2 ga_32 116 118 120 2 ga_31 119 118 120 2 ga_18 118 120 121 2 ga_13 118 120 128 2 ga_13 121 120 128 2 ga_13 120 121 122 2 ga_15 121 122 123 2 ga_15 122 123 124 2 ga_30 122 123 125 2 ga_19 124 123 125 2 ga_33 123 125 126 2 ga_23 123 125 127 2 ga_23 126 125 127 2 ga_24 120 128 129 2 ga_30 120 128 130 2 ga_19 129 128 130 2 ga_33 128 130 131 2 ga_32 128 130 132 2 ga_31 131 130 132 2 ga_18 130 132 133 2 ga_13 130 132 145 2 ga_13 133 132 145 2 ga_13 132 133 134 2 ga_15 133 134 135 2 ga_27 133 134 137 2 ga_27 135 134 137 2 ga_27 134 135 136 2 ga_25 134 135 139 2 ga_27 136 135 139 2 ga_25 134 137 138 2 ga_25 134 137 141 2 ga_27 138 137 141 2 ga_25 135 139 140 2 ga_25 135 139 143 2 ga_27 140 139 143 2 ga_25 137 141 142 2 ga_25 137 141 143 2 ga_27 142 141 143 2 ga_25 139 143 141 2 ga_27 139 143 144 2 ga_25 141 143 144 2 ga_25 132 145 146 2 ga_30 132 145 147 2 ga_19 146 145 147 2 ga_33 145 147 148 2 ga_32 145 147 149 2 ga_31 148 147 149 2 ga_18 147 149 150 2 ga_13 147 149 156 2 ga_13 150 149 156 2 ga_13 149 150 151 2 ga_15 150 151 152 2 ga_30 150 151 153 2 ga_19 152 151 153 2 ga_33 151 153 154 2 ga_23 151 153 155 2 ga_23 154 153 155 2 ga_24 149 156 157 2 ga_30 149 156 158 2 ga_19 157 156 158 2 ga_33 156 158 159 2 ga_32 156 158 160 2 ga_31 159 158 160 2 ga_18 158 160 161 2 ga_13 158 160 165 2 ga_13 161 160 165 2 ga_13 160 161 162 2 ga_13 160 161 164 2 ga_15 162 161 164 2 ga_15 161 162 163 2 ga_12 160 165 166 2 ga_30 160 165 167 2 ga_19 166 165 167 2 ga_33 165 167 168 2 ga_32 165 167 169 2 ga_31 168 167 169 2 ga_18 167 169 170 2 ga_13 167 169 176 2 ga_13 170 169 176 2 ga_13 169 170 171 2 ga_15 170 171 172 2 ga_30 170 171 173 2 ga_19 172 171 173 2 ga_33 171 173 174 2 ga_23 171 173 175 2 ga_23 174 173 175 2 ga_24 169 176 177 2 ga_30 169 176 178 2 ga_19 177 176 178 2 ga_33 176 178 179 2 ga_32 176 178 180 2 ga_31 179 178 180 2 ga_18 178 180 181 2 ga_13 178 180 182 2 ga_13 181 180 182 2 ga_13 180 182 183 2 ga_30 180 182 184 2 ga_19 183 182 184 2 ga_33 182 184 185 2 ga_32 182 184 186 2 ga_31 185 184 186 2 ga_18 184 186 187 2 ga_13 184 186 191 2 ga_13 187 186 191 2 ga_13 186 187 188 2 ga_15 186 187 189 2 ga_15 188 187 189 2 ga_15 187 188 190 2 ga_15 186 191 192 2 ga_30 186 191 193 2 ga_19 192 191 193 2 ga_33 191 193 194 2 ga_32 191 193 195 2 ga_31 194 193 195 2 ga_18 193 195 196 2 ga_13 193 195 200 2 ga_13 196 195 200 2 ga_13 195 196 197 2 ga_13 195 196 199 2 ga_15 197 196 199 2 ga_15 196 197 198 2 ga_12 195 200 201 2 ga_30 195 200 202 2 ga_19 201 200 202 2 ga_33 200 202 203 2 ga_32 200 202 204 2 ga_31 203 202 204 2 ga_18 202 204 205 2 ga_13 202 204 208 2 ga_13 205 204 208 2 ga_13 204 205 206 2 ga_15 204 205 207 2 ga_15 206 205 207 2 ga_15 204 208 209 2 ga_30 204 208 210 2 ga_19 209 208 210 2 ga_33 208 210 211 2 ga_32 208 210 212 2 ga_31 211 210 212 2 ga_18 210 212 213 2 ga_13 210 212 217 2 ga_13 213 212 217 2 ga_13 212 213 214 2 ga_15 213 214 215 2 ga_22 213 214 216 2 ga_22 215 214 216 2 ga_38 212 217 218 2 ga_30 212 217 219 2 ga_19 218 217 219 2 ga_33 217 219 220 2 ga_32 217 219 221 2 ga_31 220 219 221 2 ga_18 219 221 222 2 ga_13 219 221 230 2 ga_13 222 221 230 2 ga_13 221 222 223 2 ga_15 222 223 224 2 ga_15 223 224 225 2 ga_15 224 225 226 2 ga_15 225 226 227 2 ga_11 225 226 228 2 ga_11 225 226 229 2 ga_11 227 226 228 2 ga_10 227 226 229 2 ga_10 228 226 229 2 ga_10 221 230 231 2 ga_30 221 230 232 2 ga_19 231 230 232 2 ga_33 230 232 233 2 ga_32 230 232 234 2 ga_31 233 232 234 2 ga_18 232 234 235 2 ga_13 232 234 238 2 ga_13 235 234 238 2 ga_13 234 235 236 2 ga_13 235 236 237 2 ga_12 234 238 239 2 ga_30 234 238 240 2 ga_19 239 238 240 2 ga_33 238 240 241 2 ga_32 238 240 242 2 ga_31 241 240 242 2 ga_18 240 242 243 2 ga_13 240 242 245 2 ga_13 243 242 245 2 ga_13 242 243 244 2 ga_16 23 244 243 2 ga_6 242 245 246 2 ga_30 242 245 247 2 ga_19 246 245 247 2 ga_33 245 247 248 2 ga_32 245 247 249 2 ga_31 248 247 249 2 ga_18 247 249 250 2 ga_13 247 249 258 2 ga_13 250 249 258 2 ga_13 249 250 251 2 ga_15 250 251 252 2 ga_15 251 252 253 2 ga_15 252 253 254 2 ga_15 253 254 255 2 ga_11 253 254 256 2 ga_11 253 254 257 2 ga_11 255 254 256 2 ga_10 255 254 257 2 ga_10 256 254 257 2 ga_10 249 258 259 2 ga_30 249 258 260 2 ga_19 259 258 260 2 ga_33 258 260 261 2 ga_32 258 260 262 2 ga_31 261 260 262 2 ga_18 260 262 263 2 ga_13 260 262 270 2 ga_13 263 262 270 2 ga_13 262 263 264 2 ga_15 263 264 265 2 ga_15 264 265 266 2 ga_30 264 265 267 2 ga_19 266 265 267 2 ga_33 265 267 268 2 ga_23 265 267 269 2 ga_23 268 267 269 2 ga_24 262 270 271 2 ga_30 262 270 272 2 ga_19 271 270 272 2 ga_33 270 272 273 2 ga_32 270 272 274 2 ga_31 273 272 274 2 ga_18 272 274 275 2 ga_13 272 274 287 2 ga_13 275 274 287 2 ga_13 274 275 276 2 ga_15 275 276 277 2 ga_27 275 276 279 2 ga_27 277 276 279 2 ga_27 276 277 278 2 ga_25 276 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ga_36 435 445 446 2 ga_30 435 445 447 2 ga_19 446 445 447 2 ga_33 445 447 448 2 ga_32 445 447 449 2 ga_31 449 454 456 2 ga_19 455 454 456 2 ga_33 454 456 457 2 ga_32 454 456 458 2 ga_31 457 456 458 2 ga_18 456 458 459 2 ga_13 456 458 475 2 ga_13 459 458 475 2 ga_13 458 459 460 2 ga_15 459 460 461 2 ga_37 459 460 463 2 ga_37 461 460 463 2 ga_7 460 461 462 2 ga_36 460 461 464 2 ga_7 462 461 464 2 ga_36 460 463 466 2 ga_7 460 463 467 2 ga_39 466 463 467 2 ga_27 461 464 465 2 ga_36 461 464 466 2 ga_7 465 464 466 2 ga_36 463 466 464 2 ga_7 463 466 469 2 ga_27 464 466 469 2 ga_39 463 467 468 2 ga_25 463 467 471 2 ga_27 468 467 471 2 ga_25 466 469 470 2 ga_25 466 469 473 2 ga_27 470 469 473 2 ga_25 467 471 472 2 ga_25 467 471 473 2 ga_27 472 471 473 2 ga_25 469 473 471 2 ga_27 469 473 474 2 ga_25 471 473 474 2 ga_25 458 475 476 2 ga_30 458 475 477 2 ga_19 476 475 477 2 ga_33 475 477 478 2 ga_32 475 477 479 2 ga_31 478 477 479 2 ga_18 477 479 480 2 ga_13 477 479 483 2 ga_13 480 479 483 2 ga_13 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1288 1289 1 180 22.0 2 1242 1287 1290 1283 1 180 5.90 1 1242 1287 1290 1291 1 180 22.0 2 1243 1242 1253 1254 1 180 1.05 4 1243 1242 1253 1261 1 180 1.05 4 1244 1243 1242 1253 1 180 1.05 4 1251 1243 1242 1253 1 180 1.05 4 1263 1242 1273 1274 1 180 1.05 4 1263 1242 1273 1281 1 180 1.05 4 1264 1263 1242 1273 1 180 1.05 4 1271 1263 1242 1273 1 180 1.05 4 1251 1249 1247 1245 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- 1251 1249 1247 1248 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- 1251 1243 1244 1245 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C1- N1- C5- 1251 1243 1244 1254 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C1- N1- C5- 1249 1251 1243 1244 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C2- C1- N1- 1249 1247 1245 1244 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- 1249 1247 1245 1246 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- 1247 1245 1244 1254 3 30.33400 0.00000 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812 814 1 gd_40 803 804 805 806 1 gd_34 804 805 806 807 1 gd_34 805 806 807 808 1 gd_34 806 807 808 809 1 gd_29 803 812 814 816 1 gd_14 812 814 816 821 1 gd_39 814 816 817 818 1 gd_34 814 816 821 823 1 gd_40 816 817 818 819 1 gd_34 816 821 823 825 1 gd_14 821 823 825 830 1 gd_39 823 825 826 827 1 gd_34 823 825 830 832 1 gd_40 825 826 827 829 1 gd_34 825 830 832 834 1 gd_14 830 832 834 835 1 gd_39 832 834 835 837 1 gd_40 834 835 837 839 1 gd_14 835 837 839 843 1 gd_39 837 839 840 841 1 gd_34 837 839 843 845 1 gd_40 839 840 841 842 1 gd_23 839 843 845 847 1 gd_14 843 845 847 848 1 gd_39 845 847 848 850 1 gd_40 847 848 850 852 1 gd_14 848 850 852 858 1 gd_39 850 852 853 854 1 gd_34 850 852 858 860 1 gd_40 852 853 854 855 1 gd_34 853 854 855 857 1 gd_40 852 858 860 862 1 gd_14 858 860 862 871 1 gd_39 860 862 863 864 1 gd_34 860 862 871 873 1 gd_40 862 863 864 865 1 gd_34 863 864 865 866 1 gd_34 864 865 866 867 1 gd_34 865 866 867 868 1 gd_29 862 871 873 875 1 gd_14 871 873 875 880 1 gd_39 873 875 876 877 1 gd_34 873 875 880 882 1 gd_40 875 876 877 878 1 gd_40 875 880 882 884 1 gd_14 880 882 884 888 1 gd_39 882 884 885 886 1 gd_34 882 884 888 890 1 gd_40 884 885 886 887 1 gd_23 884 888 890 892 1 gd_14 888 890 892 896 1 gd_39 890 892 893 894 1 gd_34 890 892 896 898 1 gd_40 892 896 898 900 1 gd_14 896 898 900 905 1 gd_39 898 900 901 902 1 gd_34 898 900 905 907 1 gd_40 900 901 902 903 1 gd_23 900 905 907 909 1 gd_14 905 907 909 922 1 gd_39 907 909 910 911 1 gd_34 907 909 922 924 1 gd_40 909 910 911 912 1 gd_40 909 922 924 926 1 gd_14 922 924 926 931 1 gd_39 924 926 927 928 1 gd_34 924 926 931 933 1 gd_40 926 927 928 929 1 gd_40 926 931 933 935 1 gd_14 931 933 935 939 1 gd_39 933 935 936 937 1 gd_34 933 935 939 941 1 gd_40 935 939 941 943 1 gd_14 939 941 943 947 1 gd_39 941 943 944 945 1 gd_34 941 943 947 949 1 gd_40 943 944 945 946 1 gd_23 943 947 949 951 1 gd_14 947 949 951 960 1 gd_39 949 951 952 953 1 gd_34 949 951 960 962 1 gd_40 951 952 953 954 1 gd_34 952 953 954 955 1 gd_34 953 954 955 956 1 gd_34 954 955 956 957 1 gd_29 951 960 962 964 1 gd_14 960 962 964 969 1 gd_39 962 964 965 966 1 gd_34 962 964 969 971 1 gd_40 964 965 966 967 1 gd_34 964 969 971 973 1 gd_14 969 971 973 982 1 gd_39 971 973 974 975 1 gd_34 971 973 982 984 1 gd_40 973 974 975 976 1 gd_34 974 975 976 977 1 gd_34 975 976 977 978 1 gd_34 976 977 978 979 1 gd_29 973 982 984 986 1 gd_14 982 984 986 992 1 gd_39 984 986 987 988 1 gd_34 984 986 992 994 1 gd_40 986 987 988 989 1 gd_34 987 988 989 991 1 gd_40 986 992 994 996 1 gd_14 992 994 996 997 1 gd_39 994 996 997 999 1 gd_40 996 997 999 1001 1 gd_14 997 999 1001 1007 1 gd_39 999 1001 1002 1003 1 gd_34 999 1001 1007 1009 1 gd_40 1001 1002 1003 1004 1 gd_34 1002 1003 1004 1006 1 gd_40 1001 1007 1009 1011 1 gd_14 1007 1009 1011 1019 1 gd_39 1009 1011 1012 1013 1 gd_34 1009 1011 1019 1021 1 gd_40 1011 1012 1013 1014 1 gd_34 1012 1013 1014 1016 1 gd_40 1013 1014 1016 1017 1 gd_14 1011 1019 1021 1023 1 gd_14 1019 1021 1023 1037 1 gd_39 1021 1023 1024 1025 1 gd_34 1021 1023 1037 1039 1 gd_40 1023 1024 1025 1026 1 gd_40 1030 1034 1035 1036 1 gd_11 1023 1037 1039 1041 1 gd_14 1037 1039 1041 1046 1 gd_39 1039 1041 1042 1043 1 gd_34 1039 1041 1046 1048 1 gd_40 1041 1042 1043 1044 1 gd_34 1042 1043 1044 1045 1 gd_26 1041 1046 1048 1050 1 gd_14 1046 1048 1050 1063 1 gd_39 1048 1050 1051 1052 1 gd_34 1048 1050 1063 1065 1 gd_40 1050 1051 1052 1053 1 gd_40 1050 1063 1065 1067 1 gd_14 1063 1065 1067 1080 1 gd_39 1065 1067 1068 1069 1 gd_34 1065 1067 1080 1082 1 gd_40 1067 1068 1069 1070 1 gd_40 1067 1080 1082 1084 1 gd_14 1080 1082 1084 1087 1 gd_39 1082 1084 1085 1086 1 gd_34 1082 1084 1087 1089 1 gd_40 1084 1087 1089 1091 1 gd_14 1087 1089 1091 1096 1 gd_39 1089 1091 1092 1093 1 gd_34 1089 1091 1096 1098 1 gd_40 1091 1092 1093 1094 1 gd_23 1091 1096 1098 1100 1 gd_14 1096 1098 1100 1113 1 gd_39 1098 1100 1101 1102 1 gd_34 1098 1100 1113 1115 1 gd_40 1100 1101 1102 1103 1 gd_40 1100 1113 1115 1116 1 gd_14 1113 1115 1116 1120 1 gd_39 1116 1115 1119 1118 1 gd_39 1115 1116 1117 1118 1 gd_34 1115 1116 1120 1122 1 gd_40 1116 1117 1118 1119 1 gd_34 1117 1118 1119 1115 1 gd_34 1116 1120 1122 1124 1 gd_14 1120 1122 1124 1125 1 gd_39 1122 1124 1125 1127 1 gd_40 1124 1125 1127 1129 1 gd_14 1125 1127 1129 1139 1 gd_39 1127 1129 1130 1131 1 gd_34 1127 1129 1139 1141 1 gd_40 1129 1130 1131 1132 1 gd_40 1129 1139 1141 1143 1 gd_14 1139 1141 1143 1147 1 gd_39 1141 1143 1144 1145 1 gd_34 1141 1143 1147 1149 1 gd_40 1143 1144 1145 1146 1 gd_23 1143 1147 1149 1151 1 gd_14 1147 1149 1151 1153 1 gd_39 1149 1151 1153 1155 1 gd_40 1151 1153 1155 1157 1 gd_14 1153 1155 1157 1162 1 gd_39 1155 1157 1158 1159 1 gd_34 1155 1157 1162 1164 1 gd_40 1157 1158 1159 1160 1 gd_34 1157 1162 1164 1166 1 gd_14 1162 1164 1166 1171 1 gd_39 1164 1166 1167 1168 1 gd_34 1164 1166 1171 1173 1 gd_40 1166 1167 1168 1169 1 gd_34 1167 1168 1169 1170 1 gd_26 1166 1171 1173 1175 1 gd_14 1171 1173 1175 1184 1 gd_39 1173 1175 1176 1177 1 gd_34 1173 1175 1184 1186 1 gd_40 1175 1176 1177 1178 1 gd_34 1176 1177 1178 1179 1 gd_34 1177 1178 1179 1180 1 gd_34 1178 1179 1180 1181 1 gd_29 1175 1184 1186 1188 1 gd_14 1184 1186 1188 1189 1 gd_39 1186 1188 1189 1191 1 gd_40 1188 1189 1191 1193 1 gd_14 1189 1191 1193 1198 1 gd_39 1191 1193 1194 1195 1 gd_34 1191 1193 1198 1200 1 gd_40 1193 1194 1195 1196 1 gd_23 1193 1198 1200 1202 1 gd_14 1198 1200 1202 1207 1 gd_39 1200 1202 1203 1204 1 gd_34 1200 1202 1207 1209 1 gd_40 1202 1203 1204 1205 1 gd_34 1202 1207 1209 1211 1 gd_14 1207 1209 1211 1216 1 gd_39 1209 1211 1212 1213 1 gd_34 1209 1211 1216 1218 1 gd_40 1211 1212 1213 1214 1 gd_23 1211 1216 1218 1220 1 gd_14 1216 1218 1220 1225 1 gd_39 1218 1220 1221 1222 1 gd_34 1218 1220 1225 1227 1 gd_40 1220 1221 1222 1223 1 gd_34 1220 1225 1227 1229 1 gd_14 1225 1227 1229 1238 1 gd_39 1227 1229 1230 1231 1 gd_34 1227 1229 1238 1240 1 gd_40 1229 1230 1231 1232 1 gd_34 1230 1231 1232 1233 1 gd_34 1231 1232 1233 1234 1 gd_34 1232 1233 1234 1235 1 gd_29 [ dihedrals ] 449 447 454 450 2 gi_2 450 452 453 451 2 gi_2 438 437 441 1241 2 0.00 3.7656 1132 1131 1135 1241 2 0.00 3.7656 1241 1086 438 1132 2 0.00 29.2880 1241 438 1086 1132 2 0.00 29.2880 1241 438 1132 1086 2 0.00 29.2880 782 783 787 789 2 gi_1 782 785 789 787 2 gi_1 783 782 785 789 2 gi_1 783 782 787 784 2 gi_1 783 787 789 785 2 gi_1 785 782 783 787 2 gi_1 785 782 789 786 2 gi_1 787 783 789 788 2 gi_1 1251 1247 1249 1250 1 180.00 4.60240 2 ; C1- C3- C2- H2 1249 1245 1247 1248 1 180.00 4.60240 2 ; C2- C4- C3- H3 1247 1244 1245 1246 1 180.00 4.60240 2 ; C3- C5- C4- H4 1245 1254 1244 1243 1 180.00 4.60240 2 ; C4- C6- C5- N1 1255 1244 1254 1253 1 180.00 4.60240 2 ; C7- C5- C6- N2 1255 1259 1257 1258 1 180.00 4.60240 2 ; C7- C10- C8- H6 1257 1254 1255 1256 1 180.00 4.60240 2 ; C8- C6- C7- H5 1257 1261 1259 1260 1 180.00 4.60240 2 ; C8- C9- C10- H8 1259 1262 1261 1253 1 180.00 4.60240 2 ; C10- H7- C9- N2 1243 1251 1252 1249 1 180.00 4.60240 2 ; N1- C1- H1- C2 1271 1267 1269 1270 1 180.00 4.60240 2 ; C1- C3- C2- H2 1269 1265 1267 1268 1 180.00 4.60240 2 ; C2- C4- C3- H3 1267 1264 1265 1266 1 180.00 4.60240 2 ; C3- C5- C4- H4 1265 1274 1264 1263 1 180.00 4.60240 2 ; C4- C6- C5- N1 1275 1264 1274 1273 1 180.00 4.60240 2 ; C7- C5- C6- N2 1275 1279 1277 1278 1 180.00 4.60240 2 ; C7- C10- C8- H6 1277 1274 1275 1276 1 180.00 4.60240 2 ; C8- C6- C7- H5 1277 1281 1279 1280 1 180.00 4.60240 2 ; C8- C9- C10- H8 1279 1282 1281 1273 1 180.00 4.60240 2 ; C10- H7- C9- N2 1263 1271 1272 1269 1 180.00 4.60240 2 ; N1- C1- H1- C2 1285 1290 1283 1284 1 180.00 4.60240 2 ; C1- C3- N1- H1 1285 1289 1288 1287 1 180.00 4.60240 2 ; C1- H3- C2- N2 1283 1285 1286 1288 1 180.00 4.60240 2 ; N1- C1- H2- C2 1291 1283 1290 1287 1 180.00 4.60240 2 ; H4- N1- C3- N2 5 1 7 6 2 gi_2 7 5 9 8 2 gi_1 9 7 11 10 2 gi_1 11 9 17 12 2 gi_2 13 16 15 14 2 gi_1 17 11 19 18 2 gi_1 19 17 21 20 2 gi_1 21 19 24 22 2 gi_2 24 21 26 25 2 gi_1 26 24 28 27 2 gi_1 28 26 32 29 2 gi_2 32 28 34 33 2 gi_1 34 32 36 35 2 gi_1 36 34 40 37 2 gi_2 36 38 39 37 2 gi_2 40 36 42 41 2 gi_1 42 40 44 43 2 gi_1 44 42 49 45 2 gi_2 45 48 47 46 2 gi_1 49 44 51 50 2 gi_1 51 49 53 52 2 gi_1 53 51 58 54 2 gi_2 53 56 55 54 2 gi_2 58 53 60 59 2 gi_1 60 58 62 61 2 gi_1 62 60 70 63 2 gi_2 64 67 66 65 2 gi_1 65 69 68 67 2 gi_1 70 62 72 71 2 gi_1 72 70 74 73 2 gi_1 75 74 77 76 2 gi_1 77 75 79 78 2 gi_1 79 77 86 80 2 gi_2 80 83 82 81 2 gi_1 81 85 84 83 2 gi_1 86 79 88 87 2 gi_1 88 86 90 89 2 gi_1 90 88 95 91 2 gi_2 91 94 93 92 2 gi_1 95 90 97 96 2 gi_1 97 95 99 98 2 gi_1 99 97 107 100 2 gi_2 101 104 103 102 2 gi_1 102 106 105 104 2 gi_1 107 99 109 108 2 gi_1 109 107 111 110 2 gi_1 111 109 116 112 2 gi_2 116 111 118 117 2 gi_1 118 116 120 119 2 gi_1 120 118 128 121 2 gi_2 122 125 124 123 2 gi_1 123 127 126 125 2 gi_1 128 120 130 129 2 gi_1 130 128 132 131 2 gi_1 132 130 145 133 2 gi_2 133 137 135 134 2 gi_1 134 135 139 143 2 gi_1 134 137 141 143 2 gi_1 135 134 139 136 2 gi_1 135 134 137 141 2 gi_1 135 139 143 141 2 gi_1 137 134 141 138 2 gi_1 137 134 135 139 2 gi_1 137 141 143 139 2 gi_1 139 143 135 140 2 gi_1 141 143 137 142 2 gi_1 143 139 141 144 2 gi_1 145 132 147 146 2 gi_1 147 145 149 148 2 gi_1 149 147 156 150 2 gi_2 150 153 152 151 2 gi_1 151 155 154 153 2 gi_1 156 149 158 157 2 gi_1 158 156 160 159 2 gi_1 160 158 165 161 2 gi_2 160 164 162 161 2 gi_2 165 160 167 166 2 gi_1 167 165 169 168 2 gi_1 169 167 176 170 2 gi_2 170 173 172 171 2 gi_1 171 175 174 173 2 gi_1 176 169 178 177 2 gi_1 178 176 180 179 2 gi_1 180 178 182 181 2 gi_2 182 180 184 183 2 gi_1 184 182 186 185 2 gi_1 186 184 191 187 2 gi_2 186 189 188 187 2 gi_2 191 186 193 192 2 gi_1 193 191 195 194 2 gi_1 195 193 200 196 2 gi_2 195 199 197 196 2 gi_2 200 195 202 201 2 gi_1 202 200 204 203 2 gi_1 204 202 208 205 2 gi_2 204 206 207 205 2 gi_2 208 204 210 209 2 gi_1 210 208 212 211 2 gi_1 212 210 217 213 2 gi_2 213 216 215 214 2 gi_1 217 212 219 218 2 gi_1 219 217 221 220 2 gi_1 221 219 230 222 2 gi_2 230 221 232 231 2 gi_1 232 230 234 233 2 gi_1 234 232 238 235 2 gi_2 238 234 240 239 2 gi_1 240 238 242 241 2 gi_1 242 240 245 243 2 gi_2 245 242 247 246 2 gi_1 247 245 249 248 2 gi_1 249 247 258 250 2 gi_2 258 249 260 259 2 gi_1 260 258 262 261 2 gi_1 262 260 270 263 2 gi_2 264 267 266 265 2 gi_1 265 269 268 267 2 gi_1 270 262 272 271 2 gi_1 272 270 274 273 2 gi_1 274 272 287 275 2 gi_2 275 279 277 276 2 gi_1 276 277 281 285 2 gi_1 276 279 283 285 2 gi_1 277 276 281 278 2 gi_1 277 276 279 283 2 gi_1 277 281 285 283 2 gi_1 279 276 283 280 2 gi_1 279 276 277 281 2 gi_1 279 283 285 281 2 gi_1 281 285 277 282 2 gi_1 283 285 279 284 2 gi_1 285 281 283 286 2 gi_1 287 274 289 288 2 gi_1 289 287 291 290 2 gi_1 291 289 296 292 2 gi_2 291 295 293 292 2 gi_2 296 291 298 297 2 gi_1 298 296 300 299 2 gi_1 300 298 304 301 2 gi_2 300 302 303 301 2 gi_2 304 300 306 305 2 gi_1 306 304 308 307 2 gi_1 308 306 315 309 2 gi_2 309 312 311 310 2 gi_1 310 314 313 312 2 gi_1 315 308 317 316 2 gi_1 317 315 319 318 2 gi_1 319 317 324 320 2 gi_2 320 322 323 321 2 gi_2 324 319 326 325 2 gi_1 326 324 328 327 2 gi_1 328 326 332 329 2 gi_2 332 328 334 333 2 gi_1 334 332 336 335 2 gi_1 336 334 346 337 2 gi_2 337 340 339 338 2 gi_1 338 340 344 342 2 gi_1 338 339 342 344 2 gi_1 339 342 344 340 2 gi_1 339 338 340 344 2 gi_1 340 338 344 341 2 gi_1 340 338 339 342 2 gi_1 342 339 344 343 2 gi_1 344 340 342 345 2 gi_1 346 336 348 347 2 gi_1 348 346 349 352 2 gi_1 349 348 353 350 2 gi_2 353 349 355 354 2 gi_1 355 353 357 356 2 gi_1 358 357 360 359 2 gi_1 360 358 362 361 2 gi_1 362 360 369 363 2 gi_2 363 366 365 364 2 gi_1 364 368 367 366 2 gi_1 369 362 371 370 2 gi_1 371 369 373 372 2 gi_1 373 371 378 374 2 gi_2 374 376 377 375 2 gi_2 378 373 380 379 2 gi_1 380 378 381 384 2 gi_1 381 380 385 382 2 gi_2 385 381 387 386 2 gi_1 387 385 389 388 2 gi_1 389 387 398 390 2 gi_2 398 389 400 399 2 gi_1 400 398 402 401 2 gi_1 402 400 409 403 2 gi_2 403 406 405 404 2 gi_1 404 408 407 406 2 gi_1 409 402 411 410 2 gi_1 411 409 413 412 2 gi_1 413 411 417 414 2 gi_2 413 415 416 414 2 gi_2 417 413 419 418 2 gi_1 419 417 421 420 2 gi_1 421 419 426 422 2 gi_2 426 421 428 427 2 gi_1 428 426 430 429 2 gi_1 431 430 433 432 2 gi_1 433 431 435 434 2 gi_1 435 433 445 436 2 gi_2 436 439 438 437 2 gi_1 437 439 443 441 2 gi_1 437 438 441 443 2 gi_1 438 441 443 439 2 gi_1 438 437 439 443 2 gi_1 439 437 443 440 2 gi_1 439 437 438 441 2 gi_1 441 438 443 442 2 gi_1 443 439 441 444 2 gi_1 445 435 447 446 2 gi_1 447 445 449 448 2 gi_1 454 449 456 455 2 gi_1 456 454 458 457 2 gi_1 458 456 475 459 2 gi_2 459 463 461 460 2 gi_1 460 467 466 463 2 gi_1 460 463 466 464 2 gi_1 460 461 464 466 2 gi_1 461 460 464 462 2 gi_1 461 464 466 463 2 gi_1 461 460 463 466 2 gi_1 463 460 461 464 2 gi_1 463 466 469 473 2 gi_1 463 467 471 473 2 gi_1 464 461 466 465 2 gi_1 464 469 463 466 2 gi_1 466 463 467 471 2 gi_1 466 469 473 471 2 gi_1 467 463 471 468 2 gi_1 467 463 466 469 2 gi_1 467 471 473 469 2 gi_1 469 466 473 470 2 gi_1 471 467 473 472 2 gi_1 473 469 471 474 2 gi_1 475 458 477 476 2 gi_1 477 475 479 478 2 gi_1 479 477 483 480 2 gi_2 479 481 482 480 2 gi_2 483 479 485 484 2 gi_1 485 483 487 486 2 gi_1 487 485 492 488 2 gi_2 488 490 491 489 2 gi_2 492 487 494 493 2 gi_1 494 492 496 495 2 gi_1 496 494 500 497 2 gi_2 500 496 502 501 2 gi_1 502 500 504 503 2 gi_1 504 502 509 505 2 gi_2 504 508 506 505 2 gi_2 509 504 511 510 2 gi_1 511 509 513 512 2 gi_1 513 511 515 514 2 gi_2 515 513 517 516 2 gi_1 517 515 519 518 2 gi_1 519 517 521 520 2 gi_2 521 519 523 522 2 gi_1 523 521 525 524 2 gi_1 525 523 530 526 2 gi_2 526 529 528 527 2 gi_1 530 525 532 531 2 gi_1 532 530 534 533 2 gi_1 534 532 539 535 2 gi_2 539 534 541 540 2 gi_1 541 539 543 542 2 gi_1 543 541 551 544 2 gi_2 545 548 547 546 2 gi_1 546 550 549 548 2 gi_1 551 543 553 552 2 gi_1 553 551 555 554 2 gi_1 556 555 558 557 2 gi_1 558 556 560 559 2 gi_1 560 558 564 561 2 gi_2 560 562 563 561 2 gi_2 564 560 566 565 2 gi_1 566 564 568 567 2 gi_1 568 566 572 569 2 gi_2 568 570 571 569 2 gi_2 572 568 574 573 2 gi_1 574 572 576 575 2 gi_1 576 574 581 577 2 gi_2 576 580 578 577 2 gi_2 581 576 583 582 2 gi_1 583 581 585 584 2 gi_1 585 583 590 586 2 gi_2 586 589 588 587 2 gi_1 590 585 592 591 2 gi_1 592 590 594 593 2 gi_1 595 594 597 596 2 gi_1 597 595 599 598 2 gi_1 599 597 604 600 2 gi_2 604 599 606 605 2 gi_1 606 604 608 607 2 gi_1 608 606 610 609 2 gi_2 610 608 612 611 2 gi_1 612 610 614 613 2 gi_1 614 612 618 615 2 gi_2 618 614 620 619 2 gi_1 620 618 622 621 2 gi_1 623 622 625 624 2 gi_1 625 623 627 626 2 gi_1 627 625 632 628 2 gi_2 628 630 631 629 2 gi_2 632 627 634 633 2 gi_1 634 632 636 635 2 gi_1 636 634 641 637 2 gi_2 637 640 639 638 2 gi_1 641 636 643 642 2 gi_1 643 641 645 644 2 gi_1 645 643 654 646 2 gi_2 654 645 656 655 2 gi_1 656 654 658 657 2 gi_1 658 656 663 659 2 gi_2 659 662 661 660 2 gi_1 663 658 665 664 2 gi_1 665 663 667 666 2 gi_1 667 665 681 668 2 gi_2 668 672 670 669 2 gi_1 669 670 674 678 2 gi_1 669 672 676 678 2 gi_1 670 669 674 671 2 gi_1 670 669 672 676 2 gi_1 670 674 678 676 2 gi_1 672 669 676 673 2 gi_1 672 669 670 674 2 gi_1 672 676 678 674 2 gi_1 674 678 670 675 2 gi_1 676 678 672 677 2 gi_1 678 674 676 679 2 gi_1 681 667 683 682 2 gi_1 683 681 685 684 2 gi_1 685 683 690 686 2 gi_2 686 688 689 687 2 gi_2 690 685 692 691 2 gi_1 692 690 694 693 2 gi_1 694 692 703 695 2 gi_2 703 694 705 704 2 gi_1 705 703 706 709 2 gi_1 706 705 710 707 2 gi_2 710 706 712 711 2 gi_1 712 710 714 713 2 gi_1 714 712 719 715 2 gi_2 715 718 717 716 2 gi_1 719 714 721 720 2 gi_1 721 719 723 722 2 gi_1 723 721 728 724 2 gi_2 724 727 726 725 2 gi_1 728 723 730 729 2 gi_1 730 728 732 731 2 gi_1 732 730 736 733 2 gi_2 736 732 738 737 2 gi_1 738 736 740 739 2 gi_1 740 738 753 741 2 gi_2 744 743 746 745 2 gi_1 744 750 747 746 2 gi_1 746 749 748 747 2 gi_1 746 752 751 750 2 gi_1 753 740 755 754 2 gi_1 755 753 757 756 2 gi_1 757 755 761 758 2 gi_2 757 759 760 758 2 gi_2 761 757 763 762 2 gi_1 763 761 765 764 2 gi_1 765 763 770 766 2 gi_2 765 768 767 766 2 gi_2 770 765 772 771 2 gi_1 772 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-12.338917 0.0 30.5 608 610 612 614 1 -179.808533 0.0 30.5 610 612 614 618 1 -77.991493 0.0 30.5 612 614 618 620 1 -25.846077 0.0 30.5 614 618 620 622 1 -179.568268 0.0 30.5 618 620 622 623 1 100.199791 0.0 30.5 620 622 623 625 1 171.984360 0.0 30.5 622 623 625 627 1 178.554550 0.0 30.5 623 625 627 632 1 -74.689064 0.0 30.5 625 627 632 634 1 -38.320717 0.0 30.5 627 632 634 636 1 179.722641 0.0 30.5 632 634 636 641 1 -58.780396 0.0 30.5 634 636 641 643 1 -14.748023 0.0 30.5 636 641 643 645 1 -178.477844 0.0 30.5 641 643 645 654 1 -114.350838 0.0 30.5 643 645 654 656 1 6.704052 0.0 30.5 645 654 656 658 1 178.536499 0.0 30.5 654 656 658 663 1 70.611885 0.0 30.5 656 658 663 665 1 29.896145 0.0 30.5 658 663 665 667 1 -179.199097 0.0 30.5 663 665 667 681 1 46.246822 0.0 30.5 665 667 681 683 1 48.075905 0.0 30.5 667 681 683 685 1 -179.643417 0.0 30.5 681 683 685 690 1 -142.183624 0.0 30.5 683 685 690 692 1 129.800034 0.0 30.5 685 690 692 694 1 -179.851227 0.0 30.5 690 692 694 703 1 -67.377220 0.0 30.5 692 694 703 705 1 119.713326 0.0 30.5 694 703 705 706 1 179.483566 0.0 30.5 703 705 706 710 1 -49.286030 0.0 30.5 705 706 710 712 1 132.781281 0.0 30.5 706 710 712 714 1 178.804703 0.0 30.5 710 712 714 719 1 59.622341 0.0 30.5 712 714 719 721 1 32.719227 0.0 30.5 714 719 721 723 1 179.245789 0.0 30.5 719 721 723 728 1 -69.368530 0.0 30.5 721 723 728 730 1 113.967339 0.0 30.5 723 728 730 732 1 179.985611 0.0 30.5 728 730 732 736 1 -65.294319 0.0 30.5 730 732 736 738 1 -18.906687 0.0 30.5 732 736 738 740 1 -179.620453 0.0 30.5 736 738 740 753 1 -76.603096 0.0 30.5 738 740 753 755 1 -13.536614 0.0 30.5 740 753 755 757 1 -177.700912 0.0 30.5 753 755 757 761 1 -82.526756 0.0 30.5 755 757 761 763 1 115.126991 0.0 30.5 757 761 763 765 1 -179.080872 0.0 30.5 761 763 765 770 1 -81.279869 0.0 30.5 763 765 770 772 1 -39.083187 0.0 30.5 765 770 772 774 1 179.009476 0.0 30.5 770 772 774 776 1 -162.140030 0.0 30.5 772 774 776 778 1 152.025345 0.0 30.5 774 776 778 780 1 -178.961014 0.0 30.5 776 778 780 790 1 -161.690262 0.0 30.5 778 780 790 792 1 152.343704 0.0 30.5 780 790 792 794 1 175.480209 0.0 30.5 790 792 794 799 1 -101.070930 0.0 30.5 792 794 799 801 1 -175.037338 0.0 30.5 794 799 801 803 1 176.660370 0.0 30.5 799 801 803 812 1 -95.832802 0.0 30.5 801 803 812 814 1 179.570145 0.0 30.5 803 812 814 816 1 178.899017 0.0 30.5 812 814 816 821 1 -80.111053 0.0 30.5 814 816 821 823 1 124.391014 0.0 30.5 816 821 823 825 1 -177.495453 0.0 30.5 821 823 825 830 1 -113.420494 0.0 30.5 823 825 830 832 1 149.276047 0.0 30.5 825 830 832 834 1 178.395676 0.0 30.5 830 832 834 835 1 -110.205238 0.0 30.5 832 834 835 837 1 165.294617 0.0 30.5 834 835 837 839 1 -178.754486 0.0 30.5 835 837 839 843 1 -52.380436 0.0 30.5 837 839 843 845 1 142.941757 0.0 30.5 839 843 845 847 1 -178.942703 0.0 30.5 843 845 847 848 1 76.394753 0.0 30.5 845 847 848 850 1 0.607579 0.0 30.5 847 848 850 852 1 179.610504 0.0 30.5 848 850 852 858 1 -103.472893 0.0 30.5 850 852 858 860 1 171.402237 0.0 30.5 852 858 860 862 1 179.655777 0.0 30.5 858 860 862 871 1 -147.633270 0.0 30.5 860 862 871 873 1 152.945557 0.0 30.5 862 871 873 875 1 175.694214 0.0 30.5 871 873 875 880 1 -158.115387 0.0 30.5 873 875 880 882 1 153.500092 0.0 30.5 875 880 882 884 1 179.186508 0.0 30.5 880 882 884 888 1 -138.764938 0.0 30.5 882 884 888 890 1 148.349869 0.0 30.5 884 888 890 892 1 179.407349 0.0 30.5 888 890 892 896 1 -131.955643 0.0 30.5 890 892 896 898 1 138.817871 0.0 30.5 892 896 898 900 1 177.356705 0.0 30.5 896 898 900 905 1 -122.848549 0.0 30.5 898 900 905 907 1 138.789902 0.0 30.5 900 905 907 909 1 175.733948 0.0 30.5 905 907 909 922 1 -139.386307 0.0 30.5 907 909 922 924 1 156.379257 0.0 30.5 909 922 924 926 1 179.576981 0.0 30.5 922 924 926 931 1 -72.927269 0.0 30.5 924 926 931 933 1 130.529755 0.0 30.5 926 931 933 935 1 -179.832199 0.0 30.5 931 933 935 939 1 -63.290257 0.0 30.5 933 935 939 941 1 -16.073648 0.0 30.5 935 939 941 943 1 179.719315 0.0 30.5 939 941 943 947 1 -74.753235 0.0 30.5 941 943 947 949 1 -2.731159 0.0 30.5 943 947 949 951 1 -179.904892 0.0 30.5 947 949 951 960 1 -82.101349 0.0 30.5 949 951 960 962 1 -21.882429 0.0 30.5 951 960 962 964 1 -179.323288 0.0 30.5 960 962 964 969 1 -91.236008 0.0 30.5 962 964 969 971 1 151.566727 0.0 30.5 964 969 971 973 1 -178.989273 0.0 30.5 969 971 973 982 1 -126.379745 0.0 30.5 971 973 982 984 1 150.613358 0.0 30.5 973 982 984 986 1 179.435669 0.0 30.5 982 984 986 992 1 -69.527832 0.0 30.5 984 986 992 994 1 144.769196 0.0 30.5 986 992 994 996 1 179.131943 0.0 30.5 992 994 996 997 1 83.159935 0.0 30.5 994 996 997 999 1 -33.556190 0.0 30.5 996 997 999 1001 1 179.652878 0.0 30.5 997 999 1001 1007 1 -65.086823 0.0 30.5 999 1001 1007 1009 1 154.261368 0.0 30.5 1001 1007 1009 1011 1 -179.771622 0.0 30.5 1007 1009 1011 1019 1 -112.140495 0.0 30.5 1009 1011 1019 1021 1 112.728989 0.0 30.5 1011 1019 1021 1023 1 -179.652893 0.0 30.5 1019 1021 1023 1037 1 -101.751129 0.0 30.5 1021 1023 1037 1039 1 161.520599 0.0 30.5 1023 1037 1039 1041 1 178.776230 0.0 30.5 1037 1039 1041 1046 1 -141.754211 0.0 30.5 1039 1041 1046 1048 1 141.304276 0.0 30.5 1041 1046 1048 1050 1 175.799011 0.0 30.5 1046 1048 1050 1063 1 -111.480797 0.0 30.5 1048 1050 1063 1065 1 149.526505 0.0 30.5 1050 1063 1065 1067 1 -177.241852 0.0 30.5 1063 1065 1067 1080 1 -167.182877 0.0 30.5 1065 1067 1080 1082 1 165.371902 0.0 30.5 1067 1080 1082 1084 1 178.506561 0.0 30.5 1080 1082 1084 1087 1 -100.406013 0.0 30.5 1082 1084 1087 1089 1 138.092392 0.0 30.5 1084 1087 1089 1091 1 -179.264038 0.0 30.5 1087 1089 1091 1096 1 -106.996552 0.0 30.5 1089 1091 1096 1098 1 14.398260 0.0 30.5 1091 1096 1098 1100 1 177.154648 0.0 30.5 1096 1098 1100 1113 1 -68.139252 0.0 30.5 1098 1100 1113 1115 1 133.966599 0.0 30.5 1100 1113 1115 1116 1 -178.963593 0.0 30.5 1113 1115 1116 1120 1 -40.361256 0.0 30.5 1115 1116 1120 1122 1 119.313652 0.0 30.5 1116 1120 1122 1124 1 178.574921 0.0 30.5 1120 1122 1124 1125 1 82.770081 0.0 30.5 1122 1124 1125 1127 1 -6.257114 0.0 30.5 1124 1125 1127 1129 1 -179.501938 0.0 30.5 1125 1127 1129 1139 1 -79.533195 0.0 30.5 1127 1129 1139 1141 1 -32.880814 0.0 30.5 1129 1139 1141 1143 1 -178.643585 0.0 30.5 1139 1141 1143 1147 1 -57.576786 0.0 30.5 1141 1143 1147 1149 1 -19.532558 0.0 30.5 1143 1147 1149 1151 1 178.892776 0.0 30.5 1147 1149 1151 1153 1 -67.620834 0.0 30.5 1149 1151 1153 1155 1 -32.538929 0.0 30.5 1151 1153 1155 1157 1 -178.532867 0.0 30.5 1153 1155 1157 1162 1 -113.295959 0.0 30.5 1155 1157 1162 1164 1 -41.068256 0.0 30.5 1157 1162 1164 1166 1 -179.809464 0.0 30.5 1162 1164 1166 1171 1 -90.099678 0.0 30.5 1164 1166 1171 1173 1 82.463989 0.0 30.5 1166 1171 1173 1175 1 179.607178 0.0 30.5 1171 1173 1175 1184 1 -157.207031 0.0 30.5 1173 1175 1184 1186 1 158.881927 0.0 30.5 1175 1184 1186 1188 1 -178.624344 0.0 30.5 1184 1186 1188 1189 1 -174.546249 0.0 30.5 1186 1188 1189 1191 1 173.584824 0.0 30.5 1188 1189 1191 1193 1 -178.020111 0.0 30.5 1189 1191 1193 1198 1 -97.052612 0.0 30.5 1191 1193 1198 1200 1 150.273407 0.0 30.5 1193 1198 1200 1202 1 177.648743 0.0 30.5 1198 1200 1202 1207 1 -128.686798 0.0 30.5 1200 1202 1207 1209 1 122.212341 0.0 30.5 1202 1207 1209 1211 1 179.780838 0.0 30.5 1207 1209 1211 1216 1 -130.116714 0.0 30.5 1209 1211 1216 1218 1 140.701965 0.0 30.5 1211 1216 1218 1220 1 -178.649200 0.0 30.5 1216 1218 1220 1225 1 -90.424706 0.0 30.5 1218 1220 1225 1227 1 113.306610 0.0 30.5 1220 1225 1227 1229 1 -177.991943 0.0 30.5 1225 1227 1229 1238 1 -137.443222 0.0 30.5 #include "/global/u2/j/jkretchm/gromos53a6.ff/spce.itp" #ifdef POSRES_WATER [ position_restraints ] 1 1 1000 1000 1000 #endif [ system ] AZURIN in water [ molecules ] Azurin2state 1 SOL 4718