#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 SER N 188 -0.310 14.0067 N -0.310 14.0067 448 H 47 SER H 188 +0.310 1.0080 H +0.310 1.0080 449 CH1 47 SER CA 189 +0.000 13.0190 CH1 +0.000 13.0190 450 CH2 47 SER CB 190 +0.266 14.0270 CH2 +0.266 14.0270 451 OA 47 SER OG 190 -0.674 15.9994 OA -0.674 15.9994 452 H 47 SER HG 190 +0.408 1.0080 H +0.408 1.0080 453 C 47 SER C 191 +0.450 12.0110 C +0.450 12.0110 454 O 47 SER O 191 -0.450 15.9994 O -0.450 15.9994 455 N 48 TRP N 192 -0.310 14.0067 N -0.310 14.0067 456 H 48 TRP H 192 +0.310 1.0080 H +0.310 1.0080 457 CH1 48 TRP CA 193 +0.000 13.0190 CH1 +0.000 13.0190 458 CH2 48 TRP CB 193 +0.000 14.0270 CH2 +0.000 14.0270 459 C 48 TRP CG 194 -0.210 12.0110 C -0.210 12.0110 460 C 48 TRP CD1 194 -0.140 12.0110 C -0.140 12.0110 461 HC 48 TRP HD1 194 +0.140 1.0080 HC +0.140 1.0080 462 C 48 TRP CD2 194 +0.000 12.0110 C +0.000 12.0110 463 NR 48 TRP NE1 194 -0.100 14.0067 NR -0.100 14.0067 464 H 48 TRP HE1 194 +0.310 1.0080 H +0.310 1.0080 465 C 48 TRP CE2 194 +0.000 12.0110 C +0.000 12.0110 466 C 48 TRP CE3 195 -0.140 12.0110 C -0.140 12.0110 467 HC 48 TRP HE3 195 +0.140 1.0080 HC +0.140 1.0080 468 C 48 TRP CZ2 196 -0.140 12.0110 C -0.140 12.0110 469 HC 48 TRP HZ2 196 +0.140 1.0080 HC +0.140 1.0080 470 C 48 TRP CZ3 197 -0.140 12.0110 C -0.140 12.0110 471 HC 48 TRP HZ3 197 +0.140 1.0080 HC +0.140 1.0080 472 C 48 TRP CH2 198 -0.140 12.0110 C -0.140 12.0110 473 HC 48 TRP HH2 198 +0.140 1.0080 HC +0.140 1.0080 474 C 48 TRP C 199 +0.450 12.0110 C +0.450 12.0110 475 O 48 TRP O 199 -0.450 15.9994 O -0.450 15.9994 476 N 49 VAL N 200 -0.310 14.0067 N -0.310 14.0067 477 H 49 VAL H 200 +0.310 1.0080 H +0.310 1.0080 478 CH1 49 VAL CA 201 +0.000 13.0190 CH1 +0.000 13.0190 479 CH1 49 VAL CB 201 +0.000 13.0190 CH1 +0.000 13.0190 480 CH3 49 VAL CG1 201 +0.000 15.0350 CH3 +0.000 15.0350 481 CH3 49 VAL CG2 201 +0.000 15.0350 CH3 +0.000 15.0350 482 C 49 VAL C 202 +0.450 12.0110 C +0.450 12.0110 483 O 49 VAL O 202 -0.450 15.9994 O -0.450 15.9994 484 N 50 LEU N 203 -0.310 14.0067 N -0.310 14.0067 485 H 50 LEU H 203 +0.310 1.0080 H +0.310 1.0080 486 CH1 50 LEU CA 204 +0.000 13.0190 CH1 +0.000 13.0190 487 CH2 50 LEU CB 204 +0.000 14.0270 CH2 +0.000 14.0270 488 CH1 50 LEU CG 205 +0.000 13.0190 CH1 +0.000 13.0190 489 CH3 50 LEU CD1 205 +0.000 15.0350 CH3 +0.000 15.0350 490 CH3 50 LEU CD2 205 +0.000 15.0350 CH3 +0.000 15.0350 491 C 50 LEU C 206 +0.450 12.0110 C +0.450 12.0110 492 O 50 LEU O 206 -0.450 15.9994 O -0.450 15.9994 493 N 51 SER N 207 -0.310 14.0067 N -0.310 14.0067 494 H 51 SER H 207 +0.310 1.0080 H +0.310 1.0080 495 CH1 51 SER CA 208 +0.000 13.0190 CH1 +0.000 13.0190 496 CH2 51 SER CB 209 +0.266 14.0270 CH2 +0.266 14.0270 497 OA 51 SER OG 209 -0.674 15.9994 OA -0.674 15.9994 498 H 51 SER HG 209 +0.408 1.0080 H +0.408 1.0080 499 C 51 SER C 210 +0.450 12.0110 C +0.450 12.0110 500 O 51 SER O 210 -0.450 15.9994 O -0.450 15.9994 501 N 52 THR N 211 -0.310 14.0067 N -0.310 14.0067 502 H 52 THR H 211 +0.310 1.0080 H +0.310 1.0080 503 CH1 52 THR CA 212 +0.000 13.0190 CH1 +0.000 13.0190 504 CH1 52 THR CB 213 +0.266 13.0190 CH1 +0.266 13.0190 505 OA 52 THR OG1 213 -0.674 15.9994 OA -0.674 15.9994 506 H 52 THR HG1 213 +0.408 1.0080 H +0.408 1.0080 507 CH3 52 THR CG2 214 +0.000 15.0350 CH3 +0.000 15.0350 508 C 52 THR C 215 +0.450 12.0110 C +0.450 12.0110 509 O 52 THR O 215 -0.450 15.9994 O -0.450 15.9994 510 N 53 ALA N 216 -0.310 14.0067 N -0.310 14.0067 511 H 53 ALA H 216 +0.310 1.0080 H +0.310 1.0080 512 CH1 53 ALA CA 217 +0.000 13.0190 CH1 +0.000 13.0190 513 CH3 53 ALA CB 217 +0.000 15.0350 CH3 +0.000 15.0350 514 C 53 ALA C 218 +0.450 12.0110 C +0.450 12.0110 515 O 53 ALA O 218 -0.450 15.9994 O -0.450 15.9994 516 N 54 ALA N 219 -0.310 14.0067 N -0.310 14.0067 517 H 54 ALA H 219 +0.310 1.0080 H +0.310 1.0080 518 CH1 54 ALA CA 220 +0.000 13.0190 CH1 +0.000 13.0190 519 CH3 54 ALA CB 220 +0.000 15.0350 CH3 +0.000 15.0350 520 C 54 ALA C 221 +0.450 12.0110 C +0.450 12.0110 521 O 54 ALA O 221 -0.450 15.9994 O -0.450 15.9994 522 N 55 ASP N 222 -0.310 14.0067 N -0.310 14.0067 523 H 55 ASP H 222 +0.310 1.0080 H +0.310 1.0080 524 CH1 55 ASP CA 223 +0.000 13.0190 CH1 +0.000 13.0190 525 CH2 55 ASP CB 223 +0.000 14.0270 CH2 +0.000 14.0270 526 C 55 ASP CG 224 +0.270 12.0110 C +0.270 12.0110 527 OM 55 ASP OD1 224 -0.635 15.9994 OM -0.635 15.9994 528 OM 55 ASP OD2 224 -0.635 15.9994 OM -0.635 15.9994 529 C 55 ASP C 225 +0.450 12.0110 C +0.450 12.0110 530 O 55 ASP O 225 -0.450 15.9994 O -0.450 15.9994 531 N 56 MET N 226 -0.310 14.0067 N -0.310 14.0067 532 H 56 MET H 226 +0.310 1.0080 H +0.310 1.0080 533 CH1 56 MET CA 227 +0.000 13.0190 CH1 +0.000 13.0190 534 CH2 56 MET CB 227 +0.000 14.0270 CH2 +0.000 14.0270 535 CH2 56 MET CG 228 +0.241 14.0270 CH2 +0.241 14.0270 536 S 56 MET SD 228 -0.482 32.0600 S -0.482 32.0600 537 CH3 56 MET CE 228 +0.241 15.0350 CH3 +0.241 15.0350 538 C 56 MET C 229 +0.450 12.0110 C +0.450 12.0110 539 O 56 MET O 229 -0.450 15.9994 O -0.450 15.9994 540 N 57 GLN N 230 -0.310 14.0067 N -0.310 14.0067 541 H 57 GLN H 230 +0.310 1.0080 H +0.310 1.0080 542 CH1 57 GLN CA 231 +0.000 13.0190 CH1 +0.000 13.0190 543 CH2 57 GLN CB 231 +0.000 14.0270 CH2 +0.000 14.0270 544 CH2 57 GLN CG 231 +0.000 14.0270 CH2 +0.000 14.0270 545 C 57 GLN CD 232 +0.290 12.0110 C +0.290 12.0110 546 O 57 GLN OE1 232 -0.450 15.9994 O -0.450 15.9994 547 NT 57 GLN NE2 232 -0.720 14.0067 NT -0.720 14.0067 548 H 57 GLN HE21 232 +0.440 1.0080 H +0.440 1.0080 549 H 57 GLN HE22 232 +0.440 1.0080 H +0.440 1.0080 550 C 57 GLN C 233 +0.450 12.0110 C +0.450 12.0110 551 O 57 GLN O 233 -0.450 15.9994 O -0.450 15.9994 552 N 58 GLY N 234 -0.310 14.0067 N -0.310 14.0067 553 H 58 GLY H 234 +0.310 1.0080 H +0.310 1.0080 554 CH2 58 GLY CA 235 +0.000 14.0270 CH2 +0.000 14.0270 555 C 58 GLY C 236 +0.450 12.0110 C +0.450 12.0110 556 O 58 GLY O 236 -0.450 15.9994 O -0.450 15.9994 557 N 59 VAL N 237 -0.310 14.0067 N -0.310 14.0067 558 H 59 VAL H 237 +0.310 1.0080 H +0.310 1.0080 559 CH1 59 VAL CA 238 +0.000 13.0190 CH1 +0.000 13.0190 560 CH1 59 VAL CB 238 +0.000 13.0190 CH1 +0.000 13.0190 561 CH3 59 VAL CG1 238 +0.000 15.0350 CH3 +0.000 15.0350 562 CH3 59 VAL CG2 238 +0.000 15.0350 CH3 +0.000 15.0350 563 C 59 VAL C 239 +0.450 12.0110 C +0.450 12.0110 564 O 59 VAL O 239 -0.450 15.9994 O -0.450 15.9994 565 N 60 VAL N 240 -0.310 14.0067 N -0.310 14.0067 566 H 60 VAL H 240 +0.310 1.0080 H +0.310 1.0080 567 CH1 60 VAL CA 241 +0.000 13.0190 CH1 +0.000 13.0190 568 CH1 60 VAL CB 241 +0.000 13.0190 CH1 +0.000 13.0190 569 CH3 60 VAL CG1 241 +0.000 15.0350 CH3 +0.000 15.0350 570 CH3 60 VAL CG2 241 +0.000 15.0350 CH3 +0.000 15.0350 571 C 60 VAL C 242 +0.450 12.0110 C +0.450 12.0110 572 O 60 VAL O 242 -0.450 15.9994 O -0.450 15.9994 573 N 61 THR N 243 -0.310 14.0067 N -0.310 14.0067 574 H 61 THR H 243 +0.310 1.0080 H +0.310 1.0080 575 CH1 61 THR CA 244 +0.000 13.0190 CH1 +0.000 13.0190 576 CH1 61 THR CB 245 +0.266 13.0190 CH1 +0.266 13.0190 577 OA 61 THR OG1 245 -0.674 15.9994 OA -0.674 15.9994 578 H 61 THR HG1 245 +0.408 1.0080 H +0.408 1.0080 579 CH3 61 THR CG2 246 +0.000 15.0350 CH3 +0.000 15.0350 580 C 61 THR C 247 +0.450 12.0110 C +0.450 12.0110 581 O 61 THR O 247 -0.450 15.9994 O -0.450 15.9994 582 N 62 ASP N 248 -0.310 14.0067 N -0.310 14.0067 583 H 62 ASP H 248 +0.310 1.0080 H +0.310 1.0080 584 CH1 62 ASP CA 249 +0.000 13.0190 CH1 +0.000 13.0190 585 CH2 62 ASP CB 249 +0.000 14.0270 CH2 +0.000 14.0270 586 C 62 ASP CG 250 +0.270 12.0110 C +0.270 12.0110 587 OM 62 ASP OD1 250 -0.635 15.9994 OM -0.635 15.9994 588 OM 62 ASP OD2 250 -0.635 15.9994 OM -0.635 15.9994 589 C 62 ASP C 251 +0.450 12.0110 C +0.450 12.0110 590 O 62 ASP O 251 -0.450 15.9994 O -0.450 15.9994 591 N 63 GLY N 252 -0.310 14.0067 N -0.310 14.0067 592 H 63 GLY H 252 +0.310 1.0080 H +0.310 1.0080 593 CH2 63 GLY CA 253 +0.000 14.0270 CH2 +0.000 14.0270 594 C 63 GLY C 254 +0.450 12.0110 C +0.450 12.0110 595 O 63 GLY O 254 -0.450 15.9994 O -0.450 15.9994 596 N 64 MET N 255 -0.310 14.0067 N -0.310 14.0067 597 H 64 MET H 255 +0.310 1.0080 H +0.310 1.0080 598 CH1 64 MET CA 256 +0.000 13.0190 CH1 +0.000 13.0190 599 CH2 64 MET CB 256 +0.000 14.0270 CH2 +0.000 14.0270 600 CH2 64 MET CG 257 +0.241 14.0270 CH2 +0.241 14.0270 601 S 64 MET SD 257 -0.482 32.0600 S -0.482 32.0600 602 CH3 64 MET CE 257 +0.241 15.0350 CH3 +0.241 15.0350 603 C 64 MET C 258 +0.450 12.0110 C +0.450 12.0110 604 O 64 MET O 258 -0.450 15.9994 O -0.450 15.9994 605 N 65 ALA N 259 -0.310 14.0067 N -0.310 14.0067 606 H 65 ALA H 259 +0.310 1.0080 H +0.310 1.0080 607 CH1 65 ALA CA 260 +0.000 13.0190 CH1 +0.000 13.0190 608 CH3 65 ALA CB 260 +0.000 15.0350 CH3 +0.000 15.0350 609 C 65 ALA C 261 +0.450 12.0110 C +0.450 12.0110 610 O 65 ALA O 261 -0.450 15.9994 O -0.450 15.9994 611 N 66 SER N 262 -0.310 14.0067 N -0.310 14.0067 612 H 66 SER H 262 +0.310 1.0080 H +0.310 1.0080 613 CH1 66 SER CA 263 +0.000 13.0190 CH1 +0.000 13.0190 614 CH2 66 SER CB 264 +0.266 14.0270 CH2 +0.266 14.0270 615 OA 66 SER OG 264 -0.674 15.9994 OA -0.674 15.9994 616 H 66 SER HG 264 +0.408 1.0080 H +0.408 1.0080 617 C 66 SER C 265 +0.450 12.0110 C +0.450 12.0110 618 O 66 SER O 265 -0.450 15.9994 O -0.450 15.9994 619 N 67 GLY N 266 -0.310 14.0067 N -0.310 14.0067 620 H 67 GLY H 266 +0.310 1.0080 H +0.310 1.0080 621 CH2 67 GLY CA 267 +0.000 14.0270 CH2 +0.000 14.0270 622 C 67 GLY C 268 +0.450 12.0110 C +0.450 12.0110 623 O 67 GLY O 268 -0.450 15.9994 O -0.450 15.9994 624 N 68 LEU N 269 -0.310 14.0067 N -0.310 14.0067 625 H 68 LEU H 269 +0.310 1.0080 H +0.310 1.0080 626 CH1 68 LEU CA 270 +0.000 13.0190 CH1 +0.000 13.0190 627 CH2 68 LEU CB 270 +0.000 14.0270 CH2 +0.000 14.0270 628 CH1 68 LEU CG 271 +0.000 13.0190 CH1 +0.000 13.0190 629 CH3 68 LEU CD1 271 +0.000 15.0350 CH3 +0.000 15.0350 630 CH3 68 LEU CD2 271 +0.000 15.0350 CH3 +0.000 15.0350 631 C 68 LEU C 272 +0.450 12.0110 C +0.450 12.0110 632 O 68 LEU O 272 -0.450 15.9994 O -0.450 15.9994 633 N 69 ASP N 273 -0.310 14.0067 N -0.310 14.0067 634 H 69 ASP H 273 +0.310 1.0080 H +0.310 1.0080 635 CH1 69 ASP CA 274 +0.000 13.0190 CH1 +0.000 13.0190 636 CH2 69 ASP CB 274 +0.000 14.0270 CH2 +0.000 14.0270 637 C 69 ASP CG 275 +0.270 12.0110 C +0.270 12.0110 638 OM 69 ASP OD1 275 -0.635 15.9994 OM -0.635 15.9994 639 OM 69 ASP OD2 275 -0.635 15.9994 OM -0.635 15.9994 640 C 69 ASP C 276 +0.450 12.0110 C +0.450 12.0110 641 O 69 ASP O 276 -0.450 15.9994 O -0.450 15.9994 642 N 70 LYS N 277 -0.310 14.0067 N -0.310 14.0067 643 H 70 LYS H 277 +0.310 1.0080 H +0.310 1.0080 644 CH1 70 LYS CA 278 +0.000 13.0190 CH1 +0.000 13.0190 645 CH2 70 LYS CB 278 +0.000 14.0270 CH2 +0.000 14.0270 646 CH2 70 LYS CG 279 +0.000 14.0270 CH2 +0.000 14.0270 647 CH2 70 LYS CD 279 +0.000 14.0270 CH2 +0.000 14.0270 648 CH2 70 LYS CE 280 +0.127 14.0270 CH2 +0.127 14.0270 649 NL 70 LYS NZ 280 +0.129 14.0067 NL +0.129 14.0067 650 H 70 LYS HZ1 280 +0.248 1.0080 H +0.248 1.0080 651 H 70 LYS HZ2 280 +0.248 1.0080 H +0.248 1.0080 652 H 70 LYS HZ3 280 +0.248 1.0080 H +0.248 1.0080 653 C 70 LYS C 281 +0.450 12.0110 C +0.450 12.0110 654 O 70 LYS O 281 -0.450 15.9994 O -0.450 15.9994 655 N 71 ASP N 282 -0.310 14.0067 N -0.310 14.0067 656 H 71 ASP H 282 +0.310 1.0080 H +0.310 1.0080 657 CH1 71 ASP CA 283 +0.000 13.0190 CH1 +0.000 13.0190 658 CH2 71 ASP CB 283 +0.000 14.0270 CH2 +0.000 14.0270 659 C 71 ASP CG 284 +0.270 12.0110 C +0.270 12.0110 660 OM 71 ASP OD1 284 -0.635 15.9994 OM -0.635 15.9994 661 OM 71 ASP OD2 284 -0.635 15.9994 OM -0.635 15.9994 662 C 71 ASP C 285 +0.450 12.0110 C +0.450 12.0110 663 O 71 ASP O 285 -0.450 15.9994 O -0.450 15.9994 664 N 72 TYR N 286 -0.310 14.0067 N -0.310 14.0067 665 H 72 TYR H 286 +0.310 1.0080 H +0.310 1.0080 666 CH1 72 TYR CA 287 +0.000 13.0190 CH1 +0.000 13.0190 667 CH2 72 TYR CB 287 +0.000 14.0270 CH2 +0.000 14.0270 668 C 72 TYR CG 287 +0.000 12.0110 C +0.000 12.0110 669 C 72 TYR CD1 288 -0.140 12.0110 C -0.140 12.0110 670 HC 72 TYR HD1 288 +0.140 1.0080 HC +0.140 1.0080 671 C 72 TYR CD2 289 -0.140 12.0110 C -0.140 12.0110 672 HC 72 TYR HD2 289 +0.140 1.0080 HC +0.140 1.0080 673 C 72 TYR CE1 290 -0.140 12.0110 C -0.140 12.0110 674 HC 72 TYR HE1 290 +0.140 1.0080 HC +0.140 1.0080 675 C 72 TYR CE2 291 -0.140 12.0110 C -0.140 12.0110 676 HC 72 TYR HE2 291 +0.140 1.0080 HC +0.140 1.0080 677 C 72 TYR CZ 292 +0.203 12.0110 C +0.203 12.0110 678 OA 72 TYR OH 292 -0.611 15.9994 OA -0.611 15.9994 679 H 72 TYR HH 292 +0.408 1.0080 H +0.408 1.0080 680 C 72 TYR C 293 +0.450 12.0110 C +0.450 12.0110 681 O 72 TYR O 293 -0.450 15.9994 O -0.450 15.9994 682 N 73 LEU N 294 -0.310 14.0067 N -0.310 14.0067 683 H 73 LEU H 294 +0.310 1.0080 H +0.310 1.0080 684 CH1 73 LEU CA 295 +0.000 13.0190 CH1 +0.000 13.0190 685 CH2 73 LEU CB 295 +0.000 14.0270 CH2 +0.000 14.0270 686 CH1 73 LEU CG 296 +0.000 13.0190 CH1 +0.000 13.0190 687 CH3 73 LEU CD1 296 +0.000 15.0350 CH3 +0.000 15.0350 688 CH3 73 LEU CD2 296 +0.000 15.0350 CH3 +0.000 15.0350 689 C 73 LEU C 297 +0.450 12.0110 C +0.450 12.0110 690 O 73 LEU O 297 -0.450 15.9994 O -0.450 15.9994 691 N 74 LYS N 298 -0.310 14.0067 N -0.310 14.0067 692 H 74 LYS H 298 +0.310 1.0080 H +0.310 1.0080 693 CH1 74 LYS CA 299 +0.000 13.0190 CH1 +0.000 13.0190 694 CH2 74 LYS CB 299 +0.000 14.0270 CH2 +0.000 14.0270 695 CH2 74 LYS CG 300 +0.000 14.0270 CH2 +0.000 14.0270 696 CH2 74 LYS CD 300 +0.000 14.0270 CH2 +0.000 14.0270 697 CH2 74 LYS CE 301 +0.127 14.0270 CH2 +0.127 14.0270 698 NL 74 LYS NZ 301 +0.129 14.0067 NL +0.129 14.0067 699 H 74 LYS HZ1 301 +0.248 1.0080 H +0.248 1.0080 700 H 74 LYS HZ2 301 +0.248 1.0080 H +0.248 1.0080 701 H 74 LYS HZ3 301 +0.248 1.0080 H +0.248 1.0080 702 C 74 LYS C 302 +0.450 12.0110 C +0.450 12.0110 703 O 74 LYS O 302 -0.450 15.9994 O -0.450 15.9994 704 N 75 PRO N 303 +0.000 14.0067 N +0.000 14.0067 705 CH1 75 PRO CA 304 +0.000 13.0190 CH1 +0.000 13.0190 706 CH2r 75 PRO CB 304 +0.000 14.0270 CH2r +0.000 14.0270 707 CH2r 75 PRO CG 305 +0.000 14.0270 CH2r +0.000 14.0270 708 CH2r 75 PRO CD 305 +0.000 14.0270 CH2r +0.000 14.0270 709 C 75 PRO C 306 +0.450 12.0110 C +0.450 12.0110 710 O 75 PRO O 306 -0.450 15.9994 O -0.450 15.9994 711 N 76 ASP N 307 -0.310 14.0067 N -0.310 14.0067 712 H 76 ASP H 307 +0.310 1.0080 H +0.310 1.0080 713 CH1 76 ASP CA 308 +0.000 13.0190 CH1 +0.000 13.0190 714 CH2 76 ASP CB 308 +0.000 14.0270 CH2 +0.000 14.0270 715 C 76 ASP CG 309 +0.270 12.0110 C +0.270 12.0110 716 OM 76 ASP OD1 309 -0.635 15.9994 OM -0.635 15.9994 717 OM 76 ASP OD2 309 -0.635 15.9994 OM -0.635 15.9994 718 C 76 ASP C 310 +0.450 12.0110 C +0.450 12.0110 719 O 76 ASP O 310 -0.450 15.9994 O -0.450 15.9994 720 N 77 ASP N 311 -0.310 14.0067 N -0.310 14.0067 721 H 77 ASP H 311 +0.310 1.0080 H +0.310 1.0080 722 CH1 77 ASP CA 312 +0.000 13.0190 CH1 +0.000 13.0190 723 CH2 77 ASP CB 312 +0.000 14.0270 CH2 +0.000 14.0270 724 C 77 ASP CG 313 +0.270 12.0110 C +0.270 12.0110 725 OM 77 ASP OD1 313 -0.635 15.9994 OM -0.635 15.9994 726 OM 77 ASP OD2 313 -0.635 15.9994 OM -0.635 15.9994 727 C 77 ASP C 314 +0.450 12.0110 C +0.450 12.0110 728 O 77 ASP O 314 -0.450 15.9994 O -0.450 15.9994 729 N 78 SER N 315 -0.310 14.0067 N -0.310 14.0067 730 H 78 SER H 315 +0.310 1.0080 H +0.310 1.0080 731 CH1 78 SER CA 316 +0.000 13.0190 CH1 +0.000 13.0190 732 CH2 78 SER CB 317 +0.266 14.0270 CH2 +0.266 14.0270 733 OA 78 SER OG 317 -0.674 15.9994 OA -0.674 15.9994 734 H 78 SER HG 317 +0.408 1.0080 H +0.408 1.0080 735 C 78 SER C 318 +0.450 12.0110 C +0.450 12.0110 736 O 78 SER O 318 -0.450 15.9994 O -0.450 15.9994 737 N 79 ARG N 319 -0.310 14.0067 N -0.310 14.0067 738 H 79 ARG H 319 +0.310 1.0080 H +0.310 1.0080 739 CH1 79 ARG CA 320 +0.000 13.0190 CH1 +0.000 13.0190 740 CH2 79 ARG CB 320 +0.000 14.0270 CH2 +0.000 14.0270 741 CH2 79 ARG CG 320 +0.000 14.0270 CH2 +0.000 14.0270 742 CH2 79 ARG CD 321 +0.090 14.0270 CH2 +0.090 14.0270 743 NE 79 ARG NE 321 -0.110 14.0067 NE -0.110 14.0067 744 H 79 ARG HE 321 +0.240 1.0080 H +0.240 1.0080 745 C 79 ARG CZ 321 +0.340 12.0110 C +0.340 12.0110 746 NZ 79 ARG NH1 321 -0.260 14.0067 NZ -0.260 14.0067 747 H 79 ARG HH11 321 +0.240 1.0080 H +0.240 1.0080 748 H 79 ARG HH12 321 +0.240 1.0080 H +0.240 1.0080 749 NZ 79 ARG NH2 321 -0.260 14.0067 NZ -0.260 14.0067 750 H 79 ARG HH21 321 +0.240 1.0080 H +0.240 1.0080 751 H 79 ARG HH22 321 +0.240 1.0080 H +0.240 1.0080 752 C 79 ARG C 322 +0.450 12.0110 C +0.450 12.0110 753 O 79 ARG O 322 -0.450 15.9994 O -0.450 15.9994 754 N 80 VAL N 323 -0.310 14.0067 N -0.310 14.0067 755 H 80 VAL H 323 +0.310 1.0080 H +0.310 1.0080 756 CH1 80 VAL CA 324 +0.000 13.0190 CH1 +0.000 13.0190 757 CH1 80 VAL CB 324 +0.000 13.0190 CH1 +0.000 13.0190 758 CH3 80 VAL CG1 324 +0.000 15.0350 CH3 +0.000 15.0350 759 CH3 80 VAL CG2 324 +0.000 15.0350 CH3 +0.000 15.0350 760 C 80 VAL C 325 +0.450 12.0110 C +0.450 12.0110 761 O 80 VAL O 325 -0.450 15.9994 O -0.450 15.9994 762 N 81 ILE N 326 -0.310 14.0067 N -0.310 14.0067 763 H 81 ILE H 326 +0.310 1.0080 H +0.310 1.0080 764 CH1 81 ILE CA 327 +0.000 13.0190 CH1 +0.000 13.0190 765 CH1 81 ILE CB 328 +0.000 13.0190 CH1 +0.000 13.0190 766 CH2 81 ILE CG1 328 +0.000 14.0270 CH2 +0.000 14.0270 767 CH3 81 ILE CG2 328 +0.000 15.0350 CH3 +0.000 15.0350 768 CH3 81 ILE CD 328 +0.000 15.0350 CH3 +0.000 15.0350 769 C 81 ILE C 329 +0.450 12.0110 C +0.450 12.0110 770 O 81 ILE O 329 -0.450 15.9994 O -0.450 15.9994 771 N 82 ALA N 330 -0.310 14.0067 N -0.310 14.0067 772 H 82 ALA H 330 +0.310 1.0080 H +0.310 1.0080 773 CH1 82 ALA CA 331 +0.000 13.0190 CH1 +0.000 13.0190 774 CH3 82 ALA CB 331 +0.000 15.0350 CH3 +0.000 15.0350 775 C 82 ALA C 332 +0.450 12.0110 C +0.450 12.0110 776 O 82 ALA O 332 -0.450 15.9994 O -0.450 15.9994 777 N 83 HIS N 333 -0.310 14.0067 N -0.310 14.0067 778 H 83 HIS H 333 +0.310 1.0080 H +0.310 1.0080 779 CH1 83 HIS CA 334 +0.000 13.0190 CH1 +0.000 13.0190 780 CH2 83 HIS CB 334 +0.000 14.0270 CH2 +0.000 14.0270 781 C 83 HIS CG 335 -0.02489 12.0110 C -0.01711 12.0110 782 NR 83 HIS ND1 335 +0.16797 14.0067 NR +0.09803 14.0067 783 H 83 HIS HD1 335 +0.30503 1.0080 H +0.30697 1.0080 784 C 83 HIS CD2 335 -0.05076 12.0110 C -0.03424 12.0110 785 HC 83 HIS HD2 335 +0.12009 1.0080 HC +0.12591 1.0080 786 C 83 HIS CE1 335 -0.17220 12.0110 C -0.11780 12.0110 787 HC 83 HIS HE1 335 +0.12009 1.0080 HC +0.12591 1.0080 788 NR 83 HIS NE2 335 -0.10900 14.0067 NR -0.24600 14.0067 789 C 83 HIS C 336 +0.450 12.0110 C +0.450 12.0110 790 O 83 HIS O 336 -0.450 15.9994 O -0.450 15.9994 791 N 84 THR N 337 -0.310 14.0067 N -0.310 14.0067 792 H 84 THR H 337 +0.310 1.0080 H +0.310 1.0080 793 CH1 84 THR CA 338 +0.000 13.0190 CH1 +0.000 13.0190 794 CH1 84 THR CB 339 +0.266 13.0190 CH1 +0.266 13.0190 795 OA 84 THR OG1 339 -0.674 15.9994 OA -0.674 15.9994 796 H 84 THR HG1 339 +0.408 1.0080 H +0.408 1.0080 797 CH3 84 THR CG2 340 +0.000 15.0350 CH3 +0.000 15.0350 798 C 84 THR C 341 +0.450 12.0110 C +0.450 12.0110 799 O 84 THR O 341 -0.450 15.9994 O -0.450 15.9994 800 N 85 LYS N 342 -0.310 14.0067 N -0.310 14.0067 801 H 85 LYS H 342 +0.310 1.0080 H +0.310 1.0080 802 CH1 85 LYS CA 343 +0.000 13.0190 CH1 +0.000 13.0190 803 CH2 85 LYS CB 343 +0.000 14.0270 CH2 +0.000 14.0270 804 CH2 85 LYS CG 344 +0.000 14.0270 CH2 +0.000 14.0270 805 CH2 85 LYS CD 344 +0.000 14.0270 CH2 +0.000 14.0270 806 CH2 85 LYS CE 345 +0.127 14.0270 CH2 +0.127 14.0270 807 NL 85 LYS NZ 345 +0.129 14.0067 NL +0.129 14.0067 808 H 85 LYS HZ1 345 +0.248 1.0080 H +0.248 1.0080 809 H 85 LYS HZ2 345 +0.248 1.0080 H +0.248 1.0080 810 H 85 LYS HZ3 345 +0.248 1.0080 H +0.248 1.0080 811 C 85 LYS C 346 +0.450 12.0110 C +0.450 12.0110 812 O 85 LYS O 346 -0.450 15.9994 O -0.450 15.9994 813 N 86 LEU N 347 -0.310 14.0067 N -0.310 14.0067 814 H 86 LEU H 347 +0.310 1.0080 H +0.310 1.0080 815 CH1 86 LEU CA 348 +0.000 13.0190 CH1 +0.000 13.0190 816 CH2 86 LEU CB 348 +0.000 14.0270 CH2 +0.000 14.0270 817 CH1 86 LEU CG 349 +0.000 13.0190 CH1 +0.000 13.0190 818 CH3 86 LEU CD1 349 +0.000 15.0350 CH3 +0.000 15.0350 819 CH3 86 LEU CD2 349 +0.000 15.0350 CH3 +0.000 15.0350 820 C 86 LEU C 350 +0.450 12.0110 C +0.450 12.0110 821 O 86 LEU O 350 -0.450 15.9994 O -0.450 15.9994 822 N 87 ILE N 351 -0.310 14.0067 N -0.310 14.0067 823 H 87 ILE H 351 +0.310 1.0080 H +0.310 1.0080 824 CH1 87 ILE CA 352 +0.000 13.0190 CH1 +0.000 13.0190 825 CH1 87 ILE CB 353 +0.000 13.0190 CH1 +0.000 13.0190 826 CH2 87 ILE CG1 353 +0.000 14.0270 CH2 +0.000 14.0270 827 CH3 87 ILE CG2 353 +0.000 15.0350 CH3 +0.000 15.0350 828 CH3 87 ILE CD 353 +0.000 15.0350 CH3 +0.000 15.0350 829 C 87 ILE C 354 +0.450 12.0110 C +0.450 12.0110 830 O 87 ILE O 354 -0.450 15.9994 O -0.450 15.9994 831 N 88 GLY N 355 -0.310 14.0067 N -0.310 14.0067 832 H 88 GLY H 355 +0.310 1.0080 H +0.310 1.0080 833 CH2 88 GLY CA 356 +0.000 14.0270 CH2 +0.000 14.0270 834 C 88 GLY C 357 +0.450 12.0110 C +0.450 12.0110 835 O 88 GLY O 357 -0.450 15.9994 O -0.450 15.9994 836 N 89 SER N 358 -0.310 14.0067 N -0.310 14.0067 837 H 89 SER H 358 +0.310 1.0080 H +0.310 1.0080 838 CH1 89 SER CA 359 +0.000 13.0190 CH1 +0.000 13.0190 839 CH2 89 SER CB 360 +0.266 14.0270 CH2 +0.266 14.0270 840 OA 89 SER OG 360 -0.674 15.9994 OA -0.674 15.9994 841 H 89 SER HG 360 +0.408 1.0080 H +0.408 1.0080 842 C 89 SER C 361 +0.450 12.0110 C +0.450 12.0110 843 O 89 SER O 361 -0.450 15.9994 O -0.450 15.9994 844 N 90 GLY N 362 -0.310 14.0067 N -0.310 14.0067 845 H 90 GLY H 362 +0.310 1.0080 H +0.310 1.0080 846 CH2 90 GLY CA 363 +0.000 14.0270 CH2 +0.000 14.0270 847 C 90 GLY C 364 +0.450 12.0110 C +0.450 12.0110 848 O 90 GLY O 364 -0.450 15.9994 O -0.450 15.9994 849 N 91 GLU N 365 -0.310 14.0067 N -0.310 14.0067 850 H 91 GLU H 365 +0.310 1.0080 H +0.310 1.0080 851 CH1 91 GLU CA 366 +0.000 13.0190 CH1 +0.000 13.0190 852 CH2 91 GLU CB 366 +0.000 14.0270 CH2 +0.000 14.0270 853 CH2 91 GLU CG 366 +0.000 14.0270 CH2 +0.000 14.0270 854 C 91 GLU CD 367 +0.270 12.0110 C +0.270 12.0110 855 OM 91 GLU OE1 367 -0.635 15.9994 OM -0.635 15.9994 856 OM 91 GLU OE2 367 -0.635 15.9994 OM -0.635 15.9994 857 C 91 GLU C 368 +0.450 12.0110 C +0.450 12.0110 858 O 91 GLU O 368 -0.450 15.9994 O -0.450 15.9994 859 N 92 LYS N 369 -0.310 14.0067 N -0.310 14.0067 860 H 92 LYS H 369 +0.310 1.0080 H +0.310 1.0080 861 CH1 92 LYS CA 370 +0.000 13.0190 CH1 +0.000 13.0190 862 CH2 92 LYS CB 370 +0.000 14.0270 CH2 +0.000 14.0270 863 CH2 92 LYS CG 371 +0.000 14.0270 CH2 +0.000 14.0270 864 CH2 92 LYS CD 371 +0.000 14.0270 CH2 +0.000 14.0270 865 CH2 92 LYS CE 372 +0.127 14.0270 CH2 +0.127 14.0270 866 NL 92 LYS NZ 372 +0.129 14.0067 NL +0.129 14.0067 867 H 92 LYS HZ1 372 +0.248 1.0080 H +0.248 1.0080 868 H 92 LYS HZ2 372 +0.248 1.0080 H +0.248 1.0080 869 H 92 LYS HZ3 372 +0.248 1.0080 H +0.248 1.0080 870 C 92 LYS C 373 +0.450 12.0110 C +0.450 12.0110 871 O 92 LYS O 373 -0.450 15.9994 O -0.450 15.9994 872 N 93 ASP N 374 -0.310 14.0067 N -0.310 14.0067 873 H 93 ASP H 374 +0.310 1.0080 H +0.310 1.0080 874 CH1 93 ASP CA 375 +0.000 13.0190 CH1 +0.000 13.0190 875 CH2 93 ASP CB 375 +0.000 14.0270 CH2 +0.000 14.0270 876 C 93 ASP CG 376 +0.270 12.0110 C +0.270 12.0110 877 OM 93 ASP OD1 376 -0.635 15.9994 OM -0.635 15.9994 878 OM 93 ASP OD2 376 -0.635 15.9994 OM -0.635 15.9994 879 C 93 ASP C 377 +0.450 12.0110 C +0.450 12.0110 880 O 93 ASP O 377 -0.450 15.9994 O -0.450 15.9994 881 N 94 SER N 378 -0.310 14.0067 N -0.310 14.0067 882 H 94 SER H 378 +0.310 1.0080 H +0.310 1.0080 883 CH1 94 SER CA 379 +0.000 13.0190 CH1 +0.000 13.0190 884 CH2 94 SER CB 380 +0.266 14.0270 CH2 +0.266 14.0270 885 OA 94 SER OG 380 -0.674 15.9994 OA -0.674 15.9994 886 H 94 SER HG 380 +0.408 1.0080 H +0.408 1.0080 887 C 94 SER C 381 +0.450 12.0110 C +0.450 12.0110 888 O 94 SER O 381 -0.450 15.9994 O -0.450 15.9994 889 N 95 VAL N 382 -0.310 14.0067 N -0.310 14.0067 890 H 95 VAL H 382 +0.310 1.0080 H +0.310 1.0080 891 CH1 95 VAL CA 383 +0.000 13.0190 CH1 +0.000 13.0190 892 CH1 95 VAL CB 383 +0.000 13.0190 CH1 +0.000 13.0190 893 CH3 95 VAL CG1 383 +0.000 15.0350 CH3 +0.000 15.0350 894 CH3 95 VAL CG2 383 +0.000 15.0350 CH3 +0.000 15.0350 895 C 95 VAL C 384 +0.450 12.0110 C +0.450 12.0110 896 O 95 VAL O 384 -0.450 15.9994 O -0.450 15.9994 897 N 96 THR N 385 -0.310 14.0067 N -0.310 14.0067 898 H 96 THR H 385 +0.310 1.0080 H +0.310 1.0080 899 CH1 96 THR CA 386 +0.000 13.0190 CH1 +0.000 13.0190 900 CH1 96 THR CB 387 +0.266 13.0190 CH1 +0.266 13.0190 901 OA 96 THR OG1 387 -0.674 15.9994 OA -0.674 15.9994 902 H 96 THR HG1 387 +0.408 1.0080 H +0.408 1.0080 903 CH3 96 THR CG2 388 +0.000 15.0350 CH3 +0.000 15.0350 904 C 96 THR C 389 +0.450 12.0110 C +0.450 12.0110 905 O 96 THR O 389 -0.450 15.9994 O -0.450 15.9994 906 N 97 PHE N 390 -0.310 14.0067 N -0.310 14.0067 907 H 97 PHE H 390 +0.310 1.0080 H +0.310 1.0080 908 CH1 97 PHE CA 391 +0.000 13.0190 CH1 +0.000 13.0190 909 CH2 97 PHE CB 391 +0.000 14.0270 CH2 +0.000 14.0270 910 C 97 PHE CG 391 +0.000 12.0110 C +0.000 12.0110 911 C 97 PHE CD1 392 -0.140 12.0110 C -0.140 12.0110 912 HC 97 PHE HD1 392 +0.140 1.0080 HC +0.140 1.0080 913 C 97 PHE CD2 393 -0.140 12.0110 C -0.140 12.0110 914 HC 97 PHE HD2 393 +0.140 1.0080 HC +0.140 1.0080 915 C 97 PHE CE1 394 -0.140 12.0110 C -0.140 12.0110 916 HC 97 PHE HE1 394 +0.140 1.0080 HC +0.140 1.0080 917 C 97 PHE CE2 395 -0.140 12.0110 C -0.140 12.0110 918 HC 97 PHE HE2 395 +0.140 1.0080 HC +0.140 1.0080 919 C 97 PHE CZ 396 -0.140 12.0110 C -0.140 12.0110 920 HC 97 PHE HZ 396 +0.140 1.0080 HC +0.140 1.0080 921 C 97 PHE C 397 +0.450 12.0110 C +0.450 12.0110 922 O 97 PHE O 397 -0.450 15.9994 O -0.450 15.9994 923 N 98 ASP N 398 -0.310 14.0067 N -0.310 14.0067 924 H 98 ASP H 398 +0.310 1.0080 H +0.310 1.0080 925 CH1 98 ASP CA 399 +0.000 13.0190 CH1 +0.000 13.0190 926 CH2 98 ASP CB 399 +0.000 14.0270 CH2 +0.000 14.0270 927 C 98 ASP CG 400 +0.270 12.0110 C +0.270 12.0110 928 OM 98 ASP OD1 400 -0.635 15.9994 OM -0.635 15.9994 929 OM 98 ASP OD2 400 -0.635 15.9994 OM -0.635 15.9994 930 C 98 ASP C 401 +0.450 12.0110 C +0.450 12.0110 931 O 98 ASP O 401 -0.450 15.9994 O -0.450 15.9994 932 N 99 VAL N 402 -0.310 14.0067 N -0.310 14.0067 933 H 99 VAL H 402 +0.310 1.0080 H +0.310 1.0080 934 CH1 99 VAL CA 403 +0.000 13.0190 CH1 +0.000 13.0190 935 CH1 99 VAL CB 403 +0.000 13.0190 CH1 +0.000 13.0190 936 CH3 99 VAL CG1 403 +0.000 15.0350 CH3 +0.000 15.0350 937 CH3 99 VAL CG2 403 +0.000 15.0350 CH3 +0.000 15.0350 938 C 99 VAL C 404 +0.450 12.0110 C +0.450 12.0110 939 O 99 VAL O 404 -0.450 15.9994 O -0.450 15.9994 940 N 100 SER N 405 -0.310 14.0067 N -0.310 14.0067 941 H 100 SER H 405 +0.310 1.0080 H +0.310 1.0080 942 CH1 100 SER CA 406 +0.000 13.0190 CH1 +0.000 13.0190 943 CH2 100 SER CB 407 +0.266 14.0270 CH2 +0.266 14.0270 944 OA 100 SER OG 407 -0.674 15.9994 OA -0.674 15.9994 945 H 100 SER HG 407 +0.408 1.0080 H +0.408 1.0080 946 C 100 SER C 408 +0.450 12.0110 C +0.450 12.0110 947 O 100 SER O 408 -0.450 15.9994 O -0.450 15.9994 948 N 101 LYS N 409 -0.310 14.0067 N -0.310 14.0067 949 H 101 LYS H 409 +0.310 1.0080 H +0.310 1.0080 950 CH1 101 LYS CA 410 +0.000 13.0190 CH1 +0.000 13.0190 951 CH2 101 LYS CB 410 +0.000 14.0270 CH2 +0.000 14.0270 952 CH2 101 LYS CG 411 +0.000 14.0270 CH2 +0.000 14.0270 953 CH2 101 LYS CD 411 +0.000 14.0270 CH2 +0.000 14.0270 954 CH2 101 LYS CE 412 +0.127 14.0270 CH2 +0.127 14.0270 955 NL 101 LYS NZ 412 +0.129 14.0067 NL +0.129 14.0067 956 H 101 LYS HZ1 412 +0.248 1.0080 H +0.248 1.0080 957 H 101 LYS HZ2 412 +0.248 1.0080 H +0.248 1.0080 958 H 101 LYS HZ3 412 +0.248 1.0080 H +0.248 1.0080 959 C 101 LYS C 413 +0.450 12.0110 C +0.450 12.0110 960 O 101 LYS O 413 -0.450 15.9994 O -0.450 15.9994 961 N 102 LEU N 414 -0.310 14.0067 N -0.310 14.0067 962 H 102 LEU H 414 +0.310 1.0080 H +0.310 1.0080 963 CH1 102 LEU CA 415 +0.000 13.0190 CH1 +0.000 13.0190 964 CH2 102 LEU CB 415 +0.000 14.0270 CH2 +0.000 14.0270 965 CH1 102 LEU CG 416 +0.000 13.0190 CH1 +0.000 13.0190 966 CH3 102 LEU CD1 416 +0.000 15.0350 CH3 +0.000 15.0350 967 CH3 102 LEU CD2 416 +0.000 15.0350 CH3 +0.000 15.0350 968 C 102 LEU C 417 +0.450 12.0110 C +0.450 12.0110 969 O 102 LEU O 417 -0.450 15.9994 O -0.450 15.9994 970 N 103 LYS N 418 -0.310 14.0067 N -0.310 14.0067 971 H 103 LYS H 418 +0.310 1.0080 H +0.310 1.0080 972 CH1 103 LYS CA 419 +0.000 13.0190 CH1 +0.000 13.0190 973 CH2 103 LYS CB 419 +0.000 14.0270 CH2 +0.000 14.0270 974 CH2 103 LYS CG 420 +0.000 14.0270 CH2 +0.000 14.0270 975 CH2 103 LYS CD 420 +0.000 14.0270 CH2 +0.000 14.0270 976 CH2 103 LYS CE 421 +0.127 14.0270 CH2 +0.127 14.0270 977 NL 103 LYS NZ 421 +0.129 14.0067 NL +0.129 14.0067 978 H 103 LYS HZ1 421 +0.248 1.0080 H +0.248 1.0080 979 H 103 LYS HZ2 421 +0.248 1.0080 H +0.248 1.0080 980 H 103 LYS HZ3 421 +0.248 1.0080 H +0.248 1.0080 981 C 103 LYS C 422 +0.450 12.0110 C +0.450 12.0110 982 O 103 LYS O 422 -0.450 15.9994 O -0.450 15.9994 983 N 104 GLU N 423 -0.310 14.0067 N -0.310 14.0067 984 H 104 GLU H 423 +0.310 1.0080 H +0.310 1.0080 985 CH1 104 GLU CA 424 +0.000 13.0190 CH1 +0.000 13.0190 986 CH2 104 GLU CB 424 +0.000 14.0270 CH2 +0.000 14.0270 987 CH2 104 GLU CG 424 +0.000 14.0270 CH2 +0.000 14.0270 988 C 104 GLU CD 425 +0.270 12.0110 C +0.270 12.0110 989 OM 104 GLU OE1 425 -0.635 15.9994 OM -0.635 15.9994 990 OM 104 GLU OE2 425 -0.635 15.9994 OM -0.635 15.9994 991 C 104 GLU C 426 +0.450 12.0110 C +0.450 12.0110 992 O 104 GLU O 426 -0.450 15.9994 O -0.450 15.9994 993 N 105 GLY N 427 -0.310 14.0067 N -0.310 14.0067 994 H 105 GLY H 427 +0.310 1.0080 H +0.310 1.0080 995 CH2 105 GLY CA 428 +0.000 14.0270 CH2 +0.000 14.0270 996 C 105 GLY C 429 +0.450 12.0110 C +0.450 12.0110 997 O 105 GLY O 429 -0.450 15.9994 O -0.450 15.9994 998 N 106 GLU N 430 -0.310 14.0067 N -0.310 14.0067 999 H 106 GLU H 430 +0.310 1.0080 H +0.310 1.0080 1000 CH1 106 GLU CA 431 +0.000 13.0190 CH1 +0.000 13.0190 1001 CH2 106 GLU CB 431 +0.000 14.0270 CH2 +0.000 14.0270 1002 CH2 106 GLU CG 431 +0.000 14.0270 CH2 +0.000 14.0270 1003 C 106 GLU CD 432 +0.270 12.0110 C +0.270 12.0110 1004 OM 106 GLU OE1 432 -0.635 15.9994 OM -0.635 15.9994 1005 OM 106 GLU OE2 432 -0.635 15.9994 OM -0.635 15.9994 1006 C 106 GLU C 433 +0.450 12.0110 C +0.450 12.0110 1007 O 106 GLU O 433 -0.450 15.9994 O -0.450 15.9994 1008 N 107 GLN N 434 -0.310 14.0067 N -0.310 14.0067 1009 H 107 GLN H 434 +0.310 1.0080 H +0.310 1.0080 1010 CH1 107 GLN CA 435 +0.000 13.0190 CH1 +0.000 13.0190 1011 CH2 107 GLN CB 435 +0.000 14.0270 CH2 +0.000 14.0270 1012 CH2 107 GLN CG 435 +0.000 14.0270 CH2 +0.000 14.0270 1013 C 107 GLN CD 436 +0.290 12.0110 C +0.290 12.0110 1014 O 107 GLN OE1 436 -0.450 15.9994 O -0.450 15.9994 1015 NT 107 GLN NE2 436 -0.720 14.0067 NT -0.720 14.0067 1016 H 107 GLN HE21 436 +0.440 1.0080 H +0.440 1.0080 1017 H 107 GLN HE22 436 +0.440 1.0080 H +0.440 1.0080 1018 C 107 GLN C 437 +0.450 12.0110 C +0.450 12.0110 1019 O 107 GLN O 437 -0.450 15.9994 O -0.450 15.9994 1020 N 108 TYR N 438 -0.310 14.0067 N -0.310 14.0067 1021 H 108 TYR H 438 +0.310 1.0080 H +0.310 1.0080 1022 CH1 108 TYR CA 439 +0.000 13.0190 CH1 +0.000 13.0190 1023 CH2 108 TYR CB 439 +0.000 14.0270 CH2 +0.000 14.0270 1024 C 108 TYR CG 439 +0.000 12.0110 C +0.000 12.0110 1025 C 108 TYR CD1 440 -0.140 12.0110 C -0.140 12.0110 1026 HC 108 TYR HD1 440 +0.140 1.0080 HC +0.140 1.0080 1027 C 108 TYR CD2 441 -0.140 12.0110 C -0.140 12.0110 1028 HC 108 TYR HD2 441 +0.140 1.0080 HC +0.140 1.0080 1029 C 108 TYR CE1 442 -0.140 12.0110 C -0.140 12.0110 1030 HC 108 TYR HE1 442 +0.140 1.0080 HC +0.140 1.0080 1031 C 108 TYR CE2 443 -0.140 12.0110 C -0.140 12.0110 1032 HC 108 TYR HE2 443 +0.140 1.0080 HC +0.140 1.0080 1033 C 108 TYR CZ 444 +0.203 12.0110 C +0.203 12.0110 1034 OA 108 TYR OH 444 -0.611 15.9994 OA -0.611 15.9994 1035 H 108 TYR HH 444 +0.408 1.0080 H +0.408 1.0080 1036 C 108 TYR C 445 +0.450 12.0110 C +0.450 12.0110 1037 O 108 TYR O 445 -0.450 15.9994 O -0.450 15.9994 1038 N 109 MET N 446 -0.310 14.0067 N -0.310 14.0067 1039 H 109 MET H 446 +0.310 1.0080 H +0.310 1.0080 1040 CH1 109 MET CA 447 +0.000 13.0190 CH1 +0.000 13.0190 1041 CH2 109 MET CB 447 +0.000 14.0270 CH2 +0.000 14.0270 1042 CH2 109 MET CG 448 +0.241 14.0270 CH2 +0.241 14.0270 1043 S 109 MET SD 448 -0.482 32.0600 S -0.482 32.0600 1044 CH3 109 MET CE 448 +0.241 15.0350 CH3 +0.241 15.0350 1045 C 109 MET C 449 +0.450 12.0110 C +0.450 12.0110 1046 O 109 MET O 449 -0.450 15.9994 O -0.450 15.9994 1047 N 110 PHE N 450 -0.310 14.0067 N -0.310 14.0067 1048 H 110 PHE H 450 +0.310 1.0080 H +0.310 1.0080 1049 CH1 110 PHE CA 451 +0.000 13.0190 CH1 +0.000 13.0190 1050 CH2 110 PHE CB 451 +0.000 14.0270 CH2 +0.000 14.0270 1051 C 110 PHE CG 451 +0.000 12.0110 C +0.000 12.0110 1052 C 110 PHE CD1 452 -0.140 12.0110 C -0.140 12.0110 1053 HC 110 PHE HD1 452 +0.140 1.0080 HC +0.140 1.0080 1054 C 110 PHE CD2 453 -0.140 12.0110 C -0.140 12.0110 1055 HC 110 PHE HD2 453 +0.140 1.0080 HC +0.140 1.0080 1056 C 110 PHE CE1 454 -0.140 12.0110 C -0.140 12.0110 1057 HC 110 PHE HE1 454 +0.140 1.0080 HC +0.140 1.0080 1058 C 110 PHE CE2 455 -0.140 12.0110 C -0.140 12.0110 1059 HC 110 PHE HE2 455 +0.140 1.0080 HC +0.140 1.0080 1060 C 110 PHE CZ 456 -0.140 12.0110 C -0.140 12.0110 1061 HC 110 PHE HZ 456 +0.140 1.0080 HC +0.140 1.0080 1062 C 110 PHE C 457 +0.450 12.0110 C +0.450 12.0110 1063 O 110 PHE O 457 -0.450 15.9994 O -0.450 15.9994 1064 N 111 PHE N 458 -0.310 14.0067 N -0.310 14.0067 1065 H 111 PHE H 458 +0.310 1.0080 H +0.310 1.0080 1066 CH1 111 PHE CA 459 +0.000 13.0190 CH1 +0.000 13.0190 1067 CH2 111 PHE CB 459 +0.000 14.0270 CH2 +0.000 14.0270 1068 C 111 PHE CG 459 +0.000 12.0110 C +0.000 12.0110 1069 C 111 PHE CD1 460 -0.140 12.0110 C -0.140 12.0110 1070 HC 111 PHE HD1 460 +0.140 1.0080 HC +0.140 1.0080 1071 C 111 PHE CD2 461 -0.140 12.0110 C -0.140 12.0110 1072 HC 111 PHE HD2 461 +0.140 1.0080 HC +0.140 1.0080 1073 C 111 PHE CE1 462 -0.140 12.0110 C -0.140 12.0110 1074 HC 111 PHE HE1 462 +0.140 1.0080 HC +0.140 1.0080 1075 C 111 PHE CE2 463 -0.140 12.0110 C -0.140 12.0110 1076 HC 111 PHE HE2 463 +0.140 1.0080 HC +0.140 1.0080 1077 C 111 PHE CZ 464 -0.140 12.0110 C -0.140 12.0110 1078 HC 111 PHE HZ 464 +0.140 1.0080 HC +0.140 1.0080 1079 C 111 PHE C 465 +0.450 12.0110 C +0.450 12.0110 1080 O 111 PHE O 465 -0.450 15.9994 O -0.450 15.9994 1081 N 112 CYS2 N 466 -0.310 14.0067 N -0.310 14.0067 1082 H 112 CYS2 H 466 +0.310 1.0080 H +0.310 1.0080 1083 CH1 112 CYS2 CA 467 +0.000 13.0190 CH1 +0.000 13.0190 1084 CH2 112 CYS2 CB 467 -0.08894 14.0270 CH2 -0.01706 14.0270 1085 S 112 CYS2 SG 467 -0.35777 32.0600 S -0.07023 32.0600 1086 C 112 CYS2 C 468 +0.450 12.0110 C +0.450 12.0110 1087 O 112 CYS2 O 468 -0.450 15.9994 O -0.450 15.9994 1088 N 113 THR N 469 -0.310 14.0067 N -0.310 14.0067 1089 H 113 THR H 469 +0.310 1.0080 H +0.310 1.0080 1090 CH1 113 THR CA 470 +0.000 13.0190 CH1 +0.000 13.0190 1091 CH1 113 THR CB 471 +0.266 13.0190 CH1 +0.266 13.0190 1092 OA 113 THR OG1 471 -0.674 15.9994 OA -0.674 15.9994 1093 H 113 THR HG1 471 +0.408 1.0080 H +0.408 1.0080 1094 CH3 113 THR CG2 472 +0.000 15.0350 CH3 +0.000 15.0350 1095 C 113 THR C 473 +0.450 12.0110 C +0.450 12.0110 1096 O 113 THR O 473 -0.450 15.9994 O -0.450 15.9994 1097 N 114 PHE N 474 -0.310 14.0067 N -0.310 14.0067 1098 H 114 PHE H 474 +0.310 1.0080 H +0.310 1.0080 1099 CH1 114 PHE CA 475 +0.000 13.0190 CH1 +0.000 13.0190 1100 CH2 114 PHE CB 475 +0.000 14.0270 CH2 +0.000 14.0270 1101 C 114 PHE CG 475 +0.000 12.0110 C +0.000 12.0110 1102 C 114 PHE CD1 476 -0.140 12.0110 C -0.140 12.0110 1103 HC 114 PHE HD1 476 +0.140 1.0080 HC +0.140 1.0080 1104 C 114 PHE CD2 477 -0.140 12.0110 C -0.140 12.0110 1105 HC 114 PHE HD2 477 +0.140 1.0080 HC +0.140 1.0080 1106 C 114 PHE CE1 478 -0.140 12.0110 C -0.140 12.0110 1107 HC 114 PHE HE1 478 +0.140 1.0080 HC +0.140 1.0080 1108 C 114 PHE CE2 479 -0.140 12.0110 C -0.140 12.0110 1109 HC 114 PHE HE2 479 +0.140 1.0080 HC +0.140 1.0080 1110 C 114 PHE CZ 480 -0.140 12.0110 C -0.140 12.0110 1111 HC 114 PHE HZ 480 +0.140 1.0080 HC +0.140 1.0080 1112 C 114 PHE C 481 +0.450 12.0110 C +0.450 12.0110 1113 O 114 PHE O 481 -0.450 15.9994 O -0.450 15.9994 1114 N 115 PRO N 482 +0.000 14.0067 N +0.000 14.0067 1115 CH1 115 PRO CA 483 +0.000 13.0190 CH1 +0.000 13.0190 1116 CH2r 115 PRO CB 483 +0.000 14.0270 CH2r +0.000 14.0270 1117 CH2r 115 PRO CG 484 +0.000 14.0270 CH2r +0.000 14.0270 1118 CH2r 115 PRO CD 484 +0.000 14.0270 CH2r +0.000 14.0270 1119 C 115 PRO C 485 +0.450 12.0110 C +0.450 12.0110 1120 O 115 PRO O 485 -0.450 15.9994 O -0.450 15.9994 1121 N 116 GLY N 486 -0.310 14.0067 N -0.310 14.0067 1122 H 116 GLY H 486 +0.310 1.0080 H +0.310 1.0080 1123 CH2 116 GLY CA 487 +0.000 14.0270 CH2 +0.000 14.0270 1124 C 116 GLY C 488 +0.450 12.0110 C +0.450 12.0110 1125 O 116 GLY O 488 -0.450 15.9994 O -0.450 15.9994 1126 N 117 HIS N 489 -0.310 14.0067 N -0.310 14.0067 1127 H 117 HIS H 489 +0.310 1.0080 H +0.310 1.0080 1128 CH1 117 HIS CA 490 +0.000 13.0190 CH1 +0.000 13.0190 1129 CH2 117 HIS CB 490 +0.000 14.0270 CH2 +0.000 14.0270 1130 C 117 HIS CG 491 -0.01710 12.0110 C -0.02390 12.0110 1131 NR 117 HIS ND1 491 -0.22609 14.0067 NR -0.09591 14.0067 1132 C 117 HIS CD2 491 -0.03420 12.0110 C -0.04780 12.0110 1133 HC 117 HIS HD2 491 +0.12593 1.0080 HC +0.12107 1.0080 1134 C 117 HIS CE1 491 -0.11571 12.0110 C -0.16429 12.0110 1135 HC 117 HIS HE1 491 +0.12593 1.0080 HC +0.12107 1.0080 1136 NR 117 HIS NE2 491 +0.07274 14.0067 NR +0.12326 14.0067 1137 H 117 HIS HE2 491 +0.30697 1.0080 H +0.30503 1.0080 1138 C 117 HIS C 492 +0.450 12.0110 C +0.450 12.0110 1139 O 117 HIS O 492 -0.450 15.9994 O -0.450 15.9994 1140 N 118 SER N 493 -0.310 14.0067 N -0.310 14.0067 1141 H 118 SER H 493 +0.310 1.0080 H +0.310 1.0080 1142 CH1 118 SER CA 494 +0.000 13.0190 CH1 +0.000 13.0190 1143 CH2 118 SER CB 495 +0.266 14.0270 CH2 +0.266 14.0270 1144 OA 118 SER OG 495 -0.674 15.9994 OA -0.674 15.9994 1145 H 118 SER HG 495 +0.408 1.0080 H +0.408 1.0080 1146 C 118 SER C 496 +0.450 12.0110 C +0.450 12.0110 1147 O 118 SER O 496 -0.450 15.9994 O -0.450 15.9994 1148 N 119 ALA N 497 -0.310 14.0067 N -0.310 14.0067 1149 H 119 ALA H 497 +0.310 1.0080 H +0.310 1.0080 1150 CH1 119 ALA CA 498 +0.000 13.0190 CH1 +0.000 13.0190 1151 CH3 119 ALA CB 498 +0.000 15.0350 CH3 +0.000 15.0350 1152 C 119 ALA C 499 +0.450 12.0110 C +0.450 12.0110 1153 O 119 ALA O 499 -0.450 15.9994 O -0.450 15.9994 1154 N 120 LEU N 500 -0.310 14.0067 N -0.310 14.0067 1155 H 120 LEU H 500 +0.310 1.0080 H +0.310 1.0080 1156 CH1 120 LEU CA 501 +0.000 13.0190 CH1 +0.000 13.0190 1157 CH2 120 LEU CB 501 +0.000 14.0270 CH2 +0.000 14.0270 1158 CH1 120 LEU CG 502 +0.000 13.0190 CH1 +0.000 13.0190 1159 CH3 120 LEU CD1 502 +0.000 15.0350 CH3 +0.000 15.0350 1160 CH3 120 LEU CD2 502 +0.000 15.0350 CH3 +0.000 15.0350 1161 C 120 LEU C 503 +0.450 12.0110 C +0.450 12.0110 1162 O 120 LEU O 503 -0.450 15.9994 O -0.450 15.9994 1163 N 121 MET N 504 -0.310 14.0067 N -0.310 14.0067 1164 H 121 MET H 504 +0.310 1.0080 H +0.310 1.0080 1165 CH1 121 MET CA 505 +0.000 13.0190 CH1 +0.000 13.0190 1166 CH2 121 MET CB 505 +0.000 14.0270 CH2 +0.000 14.0270 1167 CH2 121 MET CG 506 +0.241 14.0270 CH2 +0.241 14.0270 1168 S 121 MET SD 506 -0.46219 32.0600 S -0.40681 32.0600 1169 CH3 121 MET CE 506 +0.241 15.0350 CH3 +0.241 15.0350 1170 C 121 MET C 507 +0.450 12.0110 C +0.450 12.0110 1171 O 121 MET O 507 -0.450 15.9994 O -0.450 15.9994 1172 N 122 LYS N 508 -0.310 14.0067 N -0.310 14.0067 1173 H 122 LYS H 508 +0.310 1.0080 H +0.310 1.0080 1174 CH1 122 LYS CA 509 +0.000 13.0190 CH1 +0.000 13.0190 1175 CH2 122 LYS CB 509 +0.000 14.0270 CH2 +0.000 14.0270 1176 CH2 122 LYS CG 510 +0.000 14.0270 CH2 +0.000 14.0270 1177 CH2 122 LYS CD 510 +0.000 14.0270 CH2 +0.000 14.0270 1178 CH2 122 LYS CE 511 +0.127 14.0270 CH2 +0.127 14.0270 1179 NL 122 LYS NZ 511 +0.129 14.0067 NL +0.129 14.0067 1180 H 122 LYS HZ1 511 +0.248 1.0080 H +0.248 1.0080 1181 H 122 LYS HZ2 511 +0.248 1.0080 H +0.248 1.0080 1182 H 122 LYS HZ3 511 +0.248 1.0080 H +0.248 1.0080 1183 C 122 LYS C 512 +0.450 12.0110 C +0.450 12.0110 1184 O 122 LYS O 512 -0.450 15.9994 O -0.450 15.9994 1185 N 123 GLY N 513 -0.310 14.0067 N -0.310 14.0067 1186 H 123 GLY H 513 +0.310 1.0080 H +0.310 1.0080 1187 CH2 123 GLY CA 514 +0.000 14.0270 CH2 +0.000 14.0270 1188 C 123 GLY C 515 +0.450 12.0110 C +0.450 12.0110 1189 O 123 GLY O 515 -0.450 15.9994 O -0.450 15.9994 1190 N 124 THR N 516 -0.310 14.0067 N -0.310 14.0067 1191 H 124 THR H 516 +0.310 1.0080 H +0.310 1.0080 1192 CH1 124 THR CA 517 +0.000 13.0190 CH1 +0.000 13.0190 1193 CH1 124 THR CB 518 +0.266 13.0190 CH1 +0.266 13.0190 1194 OA 124 THR OG1 518 -0.674 15.9994 OA -0.674 15.9994 1195 H 124 THR HG1 518 +0.408 1.0080 H +0.408 1.0080 1196 CH3 124 THR CG2 519 +0.000 15.0350 CH3 +0.000 15.0350 1197 C 124 THR C 520 +0.450 12.0110 C +0.450 12.0110 1198 O 124 THR O 520 -0.450 15.9994 O -0.450 15.9994 1199 N 125 LEU N 521 -0.310 14.0067 N -0.310 14.0067 1200 H 125 LEU H 521 +0.310 1.0080 H +0.310 1.0080 1201 CH1 125 LEU CA 522 +0.000 13.0190 CH1 +0.000 13.0190 1202 CH2 125 LEU CB 522 +0.000 14.0270 CH2 +0.000 14.0270 1203 CH1 125 LEU CG 523 +0.000 13.0190 CH1 +0.000 13.0190 1204 CH3 125 LEU CD1 523 +0.000 15.0350 CH3 +0.000 15.0350 1205 CH3 125 LEU CD2 523 +0.000 15.0350 CH3 +0.000 15.0350 1206 C 125 LEU C 524 +0.450 12.0110 C +0.450 12.0110 1207 O 125 LEU O 524 -0.450 15.9994 O -0.450 15.9994 1208 N 126 THR N 525 -0.310 14.0067 N -0.310 14.0067 1209 H 126 THR H 525 +0.310 1.0080 H +0.310 1.0080 1210 CH1 126 THR CA 526 +0.000 13.0190 CH1 +0.000 13.0190 1211 CH1 126 THR CB 527 +0.266 13.0190 CH1 +0.266 13.0190 1212 OA 126 THR OG1 527 -0.674 15.9994 OA -0.674 15.9994 1213 H 126 THR HG1 527 +0.408 1.0080 H +0.408 1.0080 1214 CH3 126 THR CG2 528 +0.000 15.0350 CH3 +0.000 15.0350 1215 C 126 THR C 529 +0.450 12.0110 C +0.450 12.0110 1216 O 126 THR O 529 -0.450 15.9994 O -0.450 15.9994 1217 N 127 LEU N 530 -0.310 14.0067 N -0.310 14.0067 1218 H 127 LEU H 530 +0.310 1.0080 H +0.310 1.0080 1219 CH1 127 LEU CA 531 +0.000 13.0190 CH1 +0.000 13.0190 1220 CH2 127 LEU CB 531 +0.000 14.0270 CH2 +0.000 14.0270 1221 CH1 127 LEU CG 532 +0.000 13.0190 CH1 +0.000 13.0190 1222 CH3 127 LEU CD1 532 +0.000 15.0350 CH3 +0.000 15.0350 1223 CH3 127 LEU CD2 532 +0.000 15.0350 CH3 +0.000 15.0350 1224 C 127 LEU C 533 +0.450 12.0110 C +0.450 12.0110 1225 O 127 LEU O 533 -0.450 15.9994 O -0.450 15.9994 1226 N 128 LYS N 534 -0.310 14.0067 N -0.310 14.0067 1227 H 128 LYS H 534 +0.310 1.0080 H +0.310 1.0080 1228 CH1 128 LYS CA 535 +0.000 13.0190 CH1 +0.000 13.0190 1229 CH2 128 LYS CB 535 +0.000 14.0270 CH2 +0.000 14.0270 1230 CH2 128 LYS CG 536 +0.000 14.0270 CH2 +0.000 14.0270 1231 CH2 128 LYS CD 536 +0.000 14.0270 CH2 +0.000 14.0270 1232 CH2 128 LYS CE 537 +0.127 14.0270 CH2 +0.127 14.0270 1233 NL 128 LYS NZ 537 +0.129 14.0067 NL +0.129 14.0067 1234 H 128 LYS HZ1 537 +0.248 1.0080 H +0.248 1.0080 1235 H 128 LYS HZ2 537 +0.248 1.0080 H +0.248 1.0080 1236 H 128 LYS HZ3 537 +0.248 1.0080 H +0.248 1.0080 1237 C 128 LYS C 538 +0.270 12.0110 C +0.270 12.0110 1238 OM 128 LYS O1 538 -0.635 15.9994 OM -0.635 15.9994 1239 OM 128 LYS O2 538 -0.635 15.9994 OM -0.635 15.9994 1240 CU1+ 129 CU CU 539 +0.25119 63.5460 CU1+ +0.33181 63.5460 1241 CU1+ 130 RBU RU 540 +0.560 101.0700 CU1+ +0.560 101.0700 1242 NR 130 RBU NI 541 -0.23825 14.0067 NR -0.39175 14.0067 1243 C 130 RBU C2I 541 +0.42047 12.0110 C +0.45253 12.0110 1244 C 130 RBU C3I 541 -0.51313 12.0110 C -0.52187 12.0110 1245 H 130 RBU H3I 541 +0.197 1.0080 H +0.197 1.0080 1246 C 130 RBU C4I 541 +0.32084 12.0110 C +0.31016 12.0110 1247 H 130 RBU H4I 541 +0.060 1.0080 H +0.060 1.0080 1248 C 130 RBU C5I 541 -0.48416 12.0110 C -0.49484 12.0110 1249 H 130 RBU H5I 541 +0.192 1.0080 H +0.192 1.0080 1250 C 130 RBU C6I 541 +0.41547 12.0110 C +0.44753 12.0110 1251 H 130 RBU H6I 541 -0.01590 1.0080 H -0.00910 1.0080 1252 NR 130 RBU NJ 542 -0.23825 14.0067 NR -0.39175 14.0067 1253 C 130 RBU C2J 542 +0.42047 12.0110 C +0.45253 12.0110 1254 C 130 RBU C3J 542 -0.51313 12.0110 C -0.52187 12.0110 1255 H 130 RBU H3J 542 +0.197 1.0080 H +0.197 1.0080 1256 C 130 RBU C4J 542 +0.32084 12.0110 C +0.31016 12.0110 1257 H 130 RBU H4J 542 +0.060 1.0080 H +0.060 1.0080 1258 C 130 RBU C5J 542 -0.48416 12.0110 C -0.49484 12.0110 1259 H 130 RBU H5J 542 +0.192 1.0080 H +0.192 1.0080 1260 C 130 RBU C6J 542 +0.41547 12.0110 C +0.44753 12.0110 1261 H 130 RBU H6J 542 -0.01590 1.0080 H -0.00910 1.0080 1262 NR 130 RBU NK 543 -0.23825 14.0067 NR -0.39175 14.0067 1263 C 130 RBU C2K 543 +0.42047 12.0110 C +0.45253 12.0110 1264 C 130 RBU C3K 543 -0.51313 12.0110 C -0.52187 12.0110 1265 H 130 RBU H3K 543 +0.197 1.0080 H +0.197 1.0080 1266 C 130 RBU C4K 543 +0.32084 12.0110 C +0.31016 12.0110 1267 H 130 RBU H4K 543 +0.060 1.0080 H +0.060 1.0080 1268 C 130 RBU C5K 543 -0.48416 12.0110 C -0.49484 12.0110 1269 H 130 RBU H5K 543 +0.192 1.0080 H +0.192 1.0080 1270 C 130 RBU C6K 543 +0.41547 12.0110 C +0.44753 12.0110 1271 H 130 RBU H6K 543 -0.01590 1.0080 H -0.00910 1.0080 1272 NR 130 RBU NL 544 -0.23825 14.0067 NR -0.39175 14.0067 1273 C 130 RBU C2L 544 +0.42047 12.0110 C +0.45253 12.0110 1274 C 130 RBU C3L 544 -0.51313 12.0110 C -0.52187 12.0110 1275 H 130 RBU H3L 544 +0.197 1.0080 H +0.197 1.0080 1276 C 130 RBU C4L 544 +0.32084 12.0110 C +0.31016 12.0110 1277 H 130 RBU H4L 544 +0.060 1.0080 H +0.060 1.0080 1278 C 130 RBU C5L 544 -0.48416 12.0110 C -0.49484 12.0110 1279 H 130 RBU H5L 544 +0.192 1.0080 H +0.192 1.0080 1280 C 130 RBU C6L 544 +0.41547 12.0110 C +0.44753 12.0110 1281 H 130 RBU H6L 544 -0.01590 1.0080 H -0.00910 1.0080 1282 NR 130 RBU NR1 545 +0.16797 14.0067 NR +0.09803 14.0067 1283 H 130 RBU H1 545 +0.30503 1.0080 H +0.30697 1.0080 1284 C 130 RBU C1 545 -0.08783 12.0110 C -0.07617 12.0110 1285 HC 130 RBU HC1 545 +0.11004 1.0080 HC +0.11296 1.0080 1286 NR 130 RBU NR2 545 -0.10899 14.0067 NR -0.24501 14.0067 1287 C 130 RBU C2 545 -0.08783 12.0110 C -0.07617 12.0110 1288 HC 130 RBU HC2 545 +0.11004 1.0080 HC +0.11296 1.0080 1289 C 130 RBU C3 545 -0.17220 12.0110 C -0.11780 12.0110 1290 HC 130 RBU HC3 545 +0.12009 1.0080 HC +0.12591 1.0080 1291 OW 131 SOL OW 546 -0.8476 15.9994 OW -0.8476 15.9994 1292 H 131 SOL HW1 546 +0.4238 1.0080 H +0.4238 1.0080 1293 H 131 SOL HW2 546 +0.4238 1.0080 H +0.4238 1.0080 1294 OW 132 SOL OW 547 -0.8476 15.9994 OW -0.8476 15.9994 1295 H 132 SOL HW1 547 +0.4238 1.0080 H +0.4238 1.0080 1296 H 132 SOL HW2 547 +0.4238 1.0080 H +0.4238 1.0080 1297 OW 133 SOL OW 548 -0.8476 15.9994 OW -0.8476 15.9994 1298 H 133 SOL HW1 548 +0.4238 1.0080 H +0.4238 1.0080 1299 H 133 SOL HW2 548 +0.4238 1.0080 H +0.4238 1.0080 1300 OW 134 SOL OW 549 -0.8476 15.9994 OW -0.8476 15.9994 1301 H 134 SOL HW1 549 +0.4238 1.0080 H +0.4238 1.0080 1302 H 134 SOL HW2 549 +0.4238 1.0080 H +0.4238 1.0080 1303 OW 135 SOL OW 550 -0.8476 15.9994 OW -0.8476 15.9994 1304 H 135 SOL HW1 550 +0.4238 1.0080 H +0.4238 1.0080 1305 H 135 SOL HW2 550 +0.4238 1.0080 H +0.4238 1.0080 1306 OW 136 SOL OW 551 -0.8476 15.9994 OW -0.8476 15.9994 1307 H 136 SOL HW1 551 +0.4238 1.0080 H +0.4238 1.0080 1308 H 136 SOL HW2 551 +0.4238 1.0080 H +0.4238 1.0080 1309 OW 137 SOL OW 552 -0.8476 15.9994 OW -0.8476 15.9994 1310 H 137 SOL HW1 552 +0.4238 1.0080 H +0.4238 1.0080 1311 H 137 SOL HW2 552 +0.4238 1.0080 H +0.4238 1.0080 1312 OW 138 SOL OW 553 -0.8476 15.9994 OW -0.8476 15.9994 1313 H 138 SOL HW1 553 +0.4238 1.0080 H +0.4238 1.0080 1314 H 138 SOL HW2 553 +0.4238 1.0080 H +0.4238 1.0080 1315 OW 139 SOL OW 554 -0.8476 15.9994 OW -0.8476 15.9994 1316 H 139 SOL HW1 554 +0.4238 1.0080 H +0.4238 1.0080 1317 H 139 SOL HW2 554 +0.4238 1.0080 H +0.4238 1.0080 1318 OW 140 SOL OW 555 -0.8476 15.9994 OW -0.8476 15.9994 1319 H 140 SOL HW1 555 +0.4238 1.0080 H +0.4238 1.0080 1320 H 140 SOL HW2 555 +0.4238 1.0080 H +0.4238 1.0080 1321 OW 141 SOL OW 556 -0.8476 15.9994 OW -0.8476 15.9994 1322 H 141 SOL HW1 556 +0.4238 1.0080 H +0.4238 1.0080 1323 H 141 SOL HW2 556 +0.4238 1.0080 H +0.4238 1.0080 1324 OW 142 SOL OW 557 -0.8476 15.9994 OW -0.8476 15.9994 1325 H 142 SOL HW1 557 +0.4238 1.0080 H +0.4238 1.0080 1326 H 142 SOL HW2 557 +0.4238 1.0080 H +0.4238 1.0080 1327 OW 143 SOL OW 558 -0.8476 15.9994 OW -0.8476 15.9994 1328 H 143 SOL HW1 558 +0.4238 1.0080 H +0.4238 1.0080 1329 H 143 SOL HW2 558 +0.4238 1.0080 H +0.4238 1.0080 1330 OW 144 SOL OW 559 -0.8476 15.9994 OW -0.8476 15.9994 1331 H 144 SOL HW1 559 +0.4238 1.0080 H +0.4238 1.0080 1332 H 144 SOL HW2 559 +0.4238 1.0080 H +0.4238 1.0080 1333 OW 145 SOL OW 560 -0.8476 15.9994 OW -0.8476 15.9994 1334 H 145 SOL HW1 560 +0.4238 1.0080 H +0.4238 1.0080 1335 H 145 SOL HW2 560 +0.4238 1.0080 H +0.4238 1.0080 1336 OW 146 SOL OW 561 -0.8476 15.9994 OW -0.8476 15.9994 1337 H 146 SOL HW1 561 +0.4238 1.0080 H +0.4238 1.0080 1338 H 146 SOL HW2 561 +0.4238 1.0080 H +0.4238 1.0080 1339 OW 147 SOL OW 562 -0.8476 15.9994 OW -0.8476 15.9994 1340 H 147 SOL HW1 562 +0.4238 1.0080 H +0.4238 1.0080 1341 H 147 SOL HW2 562 +0.4238 1.0080 H +0.4238 1.0080 1342 OW 148 SOL OW 563 -0.8476 15.9994 OW -0.8476 15.9994 1343 H 148 SOL HW1 563 +0.4238 1.0080 H +0.4238 1.0080 1344 H 148 SOL HW2 563 +0.4238 1.0080 H +0.4238 1.0080 1345 OW 149 SOL OW 564 -0.8476 15.9994 OW -0.8476 15.9994 1346 H 149 SOL HW1 564 +0.4238 1.0080 H +0.4238 1.0080 1347 H 149 SOL HW2 564 +0.4238 1.0080 H +0.4238 1.0080 1348 OW 150 SOL OW 565 -0.8476 15.9994 OW -0.8476 15.9994 1349 H 150 SOL HW1 565 +0.4238 1.0080 H +0.4238 1.0080 1350 H 150 SOL HW2 565 +0.4238 1.0080 H +0.4238 1.0080 1351 OW 151 SOL OW 566 -0.8476 15.9994 OW -0.8476 15.9994 1352 H 151 SOL HW1 566 +0.4238 1.0080 H +0.4238 1.0080 1353 H 151 SOL HW2 566 +0.4238 1.0080 H +0.4238 1.0080 1354 OW 152 SOL OW 567 -0.8476 15.9994 OW -0.8476 15.9994 1355 H 152 SOL HW1 567 +0.4238 1.0080 H +0.4238 1.0080 1356 H 152 SOL HW2 567 +0.4238 1.0080 H +0.4238 1.0080 1357 OW 153 SOL OW 568 -0.8476 15.9994 OW -0.8476 15.9994 1358 H 153 SOL HW1 568 +0.4238 1.0080 H +0.4238 1.0080 1359 H 153 SOL HW2 568 +0.4238 1.0080 H +0.4238 1.0080 1360 OW 154 SOL OW 569 -0.8476 15.9994 OW -0.8476 15.9994 1361 H 154 SOL HW1 569 +0.4238 1.0080 H +0.4238 1.0080 1362 H 154 SOL HW2 569 +0.4238 1.0080 H +0.4238 1.0080 1363 OW 155 SOL OW 570 -0.8476 15.9994 OW -0.8476 15.9994 1364 H 155 SOL HW1 570 +0.4238 1.0080 H +0.4238 1.0080 1365 H 155 SOL HW2 570 +0.4238 1.0080 H +0.4238 1.0080 1366 OW 156 SOL OW 571 -0.8476 15.9994 OW -0.8476 15.9994 1367 H 156 SOL HW1 571 +0.4238 1.0080 H +0.4238 1.0080 1368 H 156 SOL HW2 571 +0.4238 1.0080 H +0.4238 1.0080 1369 OW 157 SOL OW 572 -0.8476 15.9994 OW -0.8476 15.9994 1370 H 157 SOL HW1 572 +0.4238 1.0080 H +0.4238 1.0080 1371 H 157 SOL HW2 572 +0.4238 1.0080 H +0.4238 1.0080 1372 OW 158 SOL OW 573 -0.8476 15.9994 OW -0.8476 15.9994 1373 H 158 SOL HW1 573 +0.4238 1.0080 H +0.4238 1.0080 1374 H 158 SOL HW2 573 +0.4238 1.0080 H +0.4238 1.0080 1375 OW 159 SOL OW 574 -0.8476 15.9994 OW -0.8476 15.9994 1376 H 159 SOL HW1 574 +0.4238 1.0080 H +0.4238 1.0080 1377 H 159 SOL HW2 574 +0.4238 1.0080 H +0.4238 1.0080 1378 OW 160 SOL OW 575 -0.8476 15.9994 OW -0.8476 15.9994 1379 H 160 SOL HW1 575 +0.4238 1.0080 H +0.4238 1.0080 1380 H 160 SOL HW2 575 +0.4238 1.0080 H +0.4238 1.0080 1381 OW 161 SOL OW 576 -0.8476 15.9994 OW -0.8476 15.9994 1382 H 161 SOL HW1 576 +0.4238 1.0080 H +0.4238 1.0080 1383 H 161 SOL HW2 576 +0.4238 1.0080 H +0.4238 1.0080 1384 OW 162 SOL OW 577 -0.8476 15.9994 OW -0.8476 15.9994 1385 H 162 SOL HW1 577 +0.4238 1.0080 H +0.4238 1.0080 1386 H 162 SOL HW2 577 +0.4238 1.0080 H +0.4238 1.0080 1387 OW 163 SOL OW 578 -0.8476 15.9994 OW -0.8476 15.9994 1388 H 163 SOL HW1 578 +0.4238 1.0080 H +0.4238 1.0080 1389 H 163 SOL HW2 578 +0.4238 1.0080 H +0.4238 1.0080 1390 OW 164 SOL OW 579 -0.8476 15.9994 OW -0.8476 15.9994 1391 H 164 SOL HW1 579 +0.4238 1.0080 H +0.4238 1.0080 1392 H 164 SOL HW2 579 +0.4238 1.0080 H +0.4238 1.0080 1393 OW 165 SOL OW 580 -0.8476 15.9994 OW -0.8476 15.9994 1394 H 165 SOL HW1 580 +0.4238 1.0080 H +0.4238 1.0080 1395 H 165 SOL HW2 580 +0.4238 1.0080 H +0.4238 1.0080 1396 OW 166 SOL OW 581 -0.8476 15.9994 OW -0.8476 15.9994 1397 H 166 SOL HW1 581 +0.4238 1.0080 H +0.4238 1.0080 1398 H 166 SOL HW2 581 +0.4238 1.0080 H +0.4238 1.0080 1399 OW 167 SOL OW 582 -0.8476 15.9994 OW -0.8476 15.9994 1400 H 167 SOL HW1 582 +0.4238 1.0080 H +0.4238 1.0080 1401 H 167 SOL HW2 582 +0.4238 1.0080 H +0.4238 1.0080 1402 OW 168 SOL OW 583 -0.8476 15.9994 OW -0.8476 15.9994 1403 H 168 SOL HW1 583 +0.4238 1.0080 H +0.4238 1.0080 1404 H 168 SOL HW2 583 +0.4238 1.0080 H +0.4238 1.0080 1405 OW 169 SOL OW 584 -0.8476 15.9994 OW -0.8476 15.9994 1406 H 169 SOL HW1 584 +0.4238 1.0080 H +0.4238 1.0080 1407 H 169 SOL HW2 584 +0.4238 1.0080 H +0.4238 1.0080 1408 OW 170 SOL OW 585 -0.8476 15.9994 OW -0.8476 15.9994 1409 H 170 SOL HW1 585 +0.4238 1.0080 H +0.4238 1.0080 1410 H 170 SOL HW2 585 +0.4238 1.0080 H +0.4238 1.0080 1411 OW 171 SOL OW 586 -0.8476 15.9994 OW -0.8476 15.9994 1412 H 171 SOL HW1 586 +0.4238 1.0080 H +0.4238 1.0080 1413 H 171 SOL HW2 586 +0.4238 1.0080 H +0.4238 1.0080 1414 OW 172 SOL OW 587 -0.8476 15.9994 OW -0.8476 15.9994 1415 H 172 SOL HW1 587 +0.4238 1.0080 H +0.4238 1.0080 1416 H 172 SOL HW2 587 +0.4238 1.0080 H +0.4238 1.0080 1417 OW 173 SOL OW 588 -0.8476 15.9994 OW -0.8476 15.9994 1418 H 173 SOL HW1 588 +0.4238 1.0080 H +0.4238 1.0080 1419 H 173 SOL HW2 588 +0.4238 1.0080 H +0.4238 1.0080 1420 OW 174 SOL OW 589 -0.8476 15.9994 OW -0.8476 15.9994 1421 H 174 SOL HW1 589 +0.4238 1.0080 H +0.4238 1.0080 1422 H 174 SOL HW2 589 +0.4238 1.0080 H +0.4238 1.0080 1423 OW 175 SOL OW 590 -0.8476 15.9994 OW -0.8476 15.9994 1424 H 175 SOL HW1 590 +0.4238 1.0080 H +0.4238 1.0080 1425 H 175 SOL HW2 590 +0.4238 1.0080 H +0.4238 1.0080 1426 OW 176 SOL OW 591 -0.8476 15.9994 OW -0.8476 15.9994 1427 H 176 SOL HW1 591 +0.4238 1.0080 H +0.4238 1.0080 1428 H 176 SOL HW2 591 +0.4238 1.0080 H +0.4238 1.0080 1429 OW 177 SOL OW 592 -0.8476 15.9994 OW -0.8476 15.9994 1430 H 177 SOL HW1 592 +0.4238 1.0080 H +0.4238 1.0080 1431 H 177 SOL HW2 592 +0.4238 1.0080 H +0.4238 1.0080 1432 OW 178 SOL OW 593 -0.8476 15.9994 OW -0.8476 15.9994 1433 H 178 SOL HW1 593 +0.4238 1.0080 H +0.4238 1.0080 1434 H 178 SOL HW2 593 +0.4238 1.0080 H +0.4238 1.0080 1435 OW 179 SOL OW 594 -0.8476 15.9994 OW -0.8476 15.9994 1436 H 179 SOL HW1 594 +0.4238 1.0080 H +0.4238 1.0080 1437 H 179 SOL HW2 594 +0.4238 1.0080 H +0.4238 1.0080 1438 OW 180 SOL OW 595 -0.8476 15.9994 OW -0.8476 15.9994 1439 H 180 SOL HW1 595 +0.4238 1.0080 H +0.4238 1.0080 1440 H 180 SOL HW2 595 +0.4238 1.0080 H +0.4238 1.0080 1441 OW 181 SOL OW 596 -0.8476 15.9994 OW -0.8476 15.9994 1442 H 181 SOL HW1 596 +0.4238 1.0080 H +0.4238 1.0080 1443 H 181 SOL HW2 596 +0.4238 1.0080 H +0.4238 1.0080 [ bonds ] 447 449 2 gb_21 449 450 2 gb_27 449 453 2 gb_27 450 451 2 gb_18 453 454 2 gb_5 788 1241 1 0.2110 224000 1241 1242 1 0.2063 224000 1241 1252 1 0.2063 224000 1241 1262 1 0.2063 224000 1241 1272 1 0.2063 224000 1241 1286 1 0.2030 224000 781 782 2 gb_10 781 784 2 gb_10 782 783 2 gb_2 782 786 2 gb_10 784 785 2 gb_3 784 788 2 gb_10 786 787 2 gb_3 786 788 2 gb_10 1250 1248 1 1.3870e-01 4.0033e+05 ; C1 - C2 1250 1251 1 1.0880e-01 2.8694e+05 ; C1 - H1 CONST 1250 1242 1 1.3420e-01 4.0426e+05 ; C1 - N1 1248 1246 1 1.3870e-01 4.0033e+05 ; C2 - C3 1248 1249 1 1.0870e-01 2.8811e+05 ; C2 - H2 CONST 1246 1244 1 1.3870e-01 4.0033e+05 ; C3 - C4 1246 1247 1 1.0870e-01 2.8811e+05 ; C3 - H3 CONST 1244 1243 1 1.3980e-01 3.8643e+05 ; C4 - C5 1244 1245 1 1.0870e-01 2.8811e+05 ; C4 - H4 CONST 1243 1253 1 1.4900e-01 2.8995e+05 ; C5 - C6 1243 1242 1 1.3398e-01 4.0727e+05 ; C5 - N1 1253 1254 1 1.3980e-01 3.8643e+05 ; C6 - C7 1253 1252 1 1.3398e-01 4.0727e+05 ; C6 - N2 1254 1256 1 1.3870e-01 4.0033e+05 ; C7 - C8 1254 1255 1 1.0870e-01 2.8811e+05 ; C7 - H5 CONST 1256 1258 1 1.3870e-01 4.0033e+05 ; C8 - C10 1256 1257 1 1.0870e-01 2.8811e+05 ; C8 - H6 CONST 1260 1258 1 1.3870e-01 4.0033e+05 ; C9 - C10 1260 1261 1 1.0880e-01 2.8694e+05 ; C9 - H7 CONST 1260 1252 1 1.3420e-01 4.0426e+05 ; C9 - N2 1258 1259 1 1.0870e-01 2.8811e+05 ; C10 - H8 CONST 1270 1268 1 1.3870e-01 4.0033e+05 ; C1 - C2 1270 1271 1 1.0880e-01 2.8694e+05 ; C1 - H1 CONST 1270 1262 1 1.3420e-01 4.0426e+05 ; C1 - N1 1268 1266 1 1.3870e-01 4.0033e+05 ; C2 - C3 1268 1269 1 1.0870e-01 2.8811e+05 ; C2 - H2 CONST 1266 1264 1 1.3870e-01 4.0033e+05 ; C3 - C4 1266 1267 1 1.0870e-01 2.8811e+05 ; C3 - H3 CONST 1264 1263 1 1.3980e-01 3.8643e+05 ; C4 - C5 1264 1265 1 1.0870e-01 2.8811e+05 ; C4 - H4 CONST 1263 1273 1 1.4900e-01 2.8995e+05 ; C5 - C6 1263 1262 1 1.3398e-01 4.0727e+05 ; C5 - N1 1273 1274 1 1.3980e-01 3.8643e+05 ; C6 - C7 1273 1272 1 1.3398e-01 4.0727e+05 ; C6 - N2 1274 1276 1 1.3870e-01 4.0033e+05 ; C7 - C8 1274 1275 1 1.0870e-01 2.8811e+05 ; C7 - H5 CONST 1276 1278 1 1.3870e-01 4.0033e+05 ; C8 - C10 1276 1277 1 1.0870e-01 2.8811e+05 ; C8 - H6 CONST 1280 1278 1 1.3870e-01 4.0033e+05 ; C9 - C10 1280 1281 1 1.0880e-01 2.8694e+05 ; C9 - H7 CONST 1280 1272 1 1.3420e-01 4.0426e+05 ; C9 - N2 1278 1279 1 1.0870e-01 2.8811e+05 ; C10 - H8 CONST 1284 1287 1 1.3710e-01 4.2175e+05 ; C1 - C2 1284 1282 1 1.3710e-01 3.6719e+05 ; C1 - N1 1284 1285 1 1.0830e-01 2.9296e+05 ; C1 - H2 CONST 1287 1288 1 1.0830e-01 2.9296e+05 ; C2 - H3 CONST 1287 1286 1 1.3760e-01 3.6116e+05 ; C2 - N2 1289 1282 1 1.3710e-01 3.6719e+05 ; C3 - N1 1289 1290 1 1.0790e-01 2.9790e+05 ; C3 - H4 CONST 1289 1286 1 1.3350e-01 4.1388e+05 ; C3 - N2 1282 1283 1 1.0110e-01 3.4024e+05 ; N1 - H1 CONST 1240 432 1 0.311 2500 0.263 2500 1240 438 1 0.211 47600 0.198 47600 1240 1085 1 0.231 104300 0.220 104300 1240 1131 1 0.214 47400 0.201 47400 1240 1168 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_10 453 455 2 gb_10 455 457 2 gb_21 457 458 2 gb_27 457 474 2 gb_27 458 459 2 gb_27 459 460 2 gb_10 459 462 2 gb_16 460 463 2 gb_10 462 465 2 gb_16 462 466 2 gb_16 463 465 2 gb_10 465 468 2 gb_16 466 470 2 gb_16 468 472 2 gb_16 470 472 2 gb_16 474 475 2 gb_5 474 476 2 gb_10 476 478 2 gb_21 478 479 2 gb_27 478 482 2 gb_27 479 480 2 gb_27 479 481 2 gb_27 482 483 2 gb_5 482 484 2 gb_10 484 486 2 gb_21 486 487 2 gb_27 486 491 2 gb_27 487 488 2 gb_27 488 489 2 gb_27 488 490 2 gb_27 491 492 2 gb_5 491 493 2 gb_10 493 495 2 gb_21 495 496 2 gb_27 495 499 2 gb_27 496 497 2 gb_18 499 500 2 gb_5 499 501 2 gb_10 501 503 2 gb_21 503 504 2 gb_27 503 508 2 gb_27 504 505 2 gb_18 504 507 2 gb_27 508 509 2 gb_5 508 510 2 gb_10 510 512 2 gb_21 512 513 2 gb_27 512 514 2 gb_27 514 515 2 gb_5 514 516 2 gb_10 516 518 2 gb_21 518 519 2 gb_27 518 520 2 gb_27 520 521 2 gb_5 520 522 2 gb_10 522 524 2 gb_21 524 525 2 gb_27 524 529 2 gb_27 525 526 2 gb_27 526 527 2 gb_6 526 528 2 gb_6 529 530 2 gb_5 529 531 2 gb_10 531 533 2 gb_21 533 534 2 gb_27 533 538 2 gb_27 534 535 2 gb_27 535 536 2 gb_32 536 537 2 gb_31 538 539 2 gb_5 538 540 2 gb_10 540 542 2 gb_21 542 543 2 gb_27 542 550 2 gb_27 543 544 2 gb_27 544 545 2 gb_27 545 546 2 gb_5 545 547 2 gb_9 550 551 2 gb_5 550 552 2 gb_10 552 554 2 gb_21 554 555 2 gb_27 555 556 2 gb_5 555 557 2 gb_10 557 559 2 gb_21 559 560 2 gb_27 559 563 2 gb_27 560 561 2 gb_27 560 562 2 gb_27 563 564 2 gb_5 563 565 2 gb_10 565 567 2 gb_21 567 568 2 gb_27 567 571 2 gb_27 568 569 2 gb_27 568 570 2 gb_27 571 572 2 gb_5 571 573 2 gb_10 573 575 2 gb_21 575 576 2 gb_27 575 580 2 gb_27 576 577 2 gb_18 576 579 2 gb_27 580 581 2 gb_5 580 582 2 gb_10 582 584 2 gb_21 584 585 2 gb_27 584 589 2 gb_27 585 586 2 gb_27 586 587 2 gb_6 586 588 2 gb_6 589 590 2 gb_5 589 591 2 gb_10 591 593 2 gb_21 593 594 2 gb_27 594 595 2 gb_5 594 596 2 gb_10 596 598 2 gb_21 598 599 2 gb_27 598 603 2 gb_27 599 600 2 gb_27 600 601 2 gb_32 601 602 2 gb_31 603 604 2 gb_5 603 605 2 gb_10 605 607 2 gb_21 607 608 2 gb_27 607 609 2 gb_27 609 610 2 gb_5 609 611 2 gb_10 611 613 2 gb_21 613 614 2 gb_27 613 617 2 gb_27 614 615 2 gb_18 617 618 2 gb_5 617 619 2 gb_10 619 621 2 gb_21 621 622 2 gb_27 622 623 2 gb_5 622 624 2 gb_10 624 626 2 gb_21 626 627 2 gb_27 626 631 2 gb_27 627 628 2 gb_27 628 629 2 gb_27 628 630 2 gb_27 631 632 2 gb_5 631 633 2 gb_10 633 635 2 gb_21 635 636 2 gb_27 635 640 2 gb_27 636 637 2 gb_27 637 638 2 gb_6 637 639 2 gb_6 640 641 2 gb_5 640 642 2 gb_10 642 644 2 gb_21 644 645 2 gb_27 644 653 2 gb_27 645 646 2 gb_27 646 647 2 gb_27 647 648 2 gb_27 648 649 2 gb_21 653 654 2 gb_5 653 655 2 gb_10 655 657 2 gb_21 657 658 2 gb_27 657 662 2 gb_27 658 659 2 gb_27 659 660 2 gb_6 659 661 2 gb_6 662 663 2 gb_5 662 664 2 gb_10 664 666 2 gb_21 666 667 2 gb_27 666 680 2 gb_27 667 668 2 gb_27 668 669 2 gb_16 668 671 2 gb_16 669 673 2 gb_16 671 675 2 gb_16 673 677 2 gb_16 675 677 2 gb_16 677 678 2 gb_13 680 681 2 gb_5 680 682 2 gb_10 682 684 2 gb_21 684 685 2 gb_27 684 689 2 gb_27 685 686 2 gb_27 686 687 2 gb_27 686 688 2 gb_27 689 690 2 gb_5 689 691 2 gb_10 691 693 2 gb_21 693 694 2 gb_27 693 702 2 gb_27 694 695 2 gb_27 695 696 2 gb_27 696 697 2 gb_27 697 698 2 gb_21 702 703 2 gb_5 702 704 2 gb_10 704 705 2 gb_21 704 708 2 gb_21 705 706 2 gb_27 705 709 2 gb_27 706 707 2 gb_27 707 708 2 gb_27 709 710 2 gb_5 709 711 2 gb_10 711 713 2 gb_21 713 714 2 gb_27 713 718 2 gb_27 714 715 2 gb_27 715 716 2 gb_6 715 717 2 gb_6 718 719 2 gb_5 718 720 2 gb_10 720 722 2 gb_21 722 723 2 gb_27 722 727 2 gb_27 723 724 2 gb_27 724 725 2 gb_6 724 726 2 gb_6 727 728 2 gb_5 727 729 2 gb_10 729 731 2 gb_21 731 732 2 gb_27 731 735 2 gb_27 732 733 2 gb_18 735 736 2 gb_5 735 737 2 gb_10 737 739 2 gb_21 739 740 2 gb_27 739 752 2 gb_27 740 741 2 gb_27 741 742 2 gb_27 742 743 2 gb_21 743 745 2 gb_11 745 746 2 gb_11 745 749 2 gb_11 752 753 2 gb_5 752 754 2 gb_10 754 756 2 gb_21 756 757 2 gb_27 756 760 2 gb_27 757 758 2 gb_27 757 759 2 gb_27 760 761 2 gb_5 760 762 2 gb_10 762 764 2 gb_21 764 765 2 gb_27 764 769 2 gb_27 765 766 2 gb_27 765 767 2 gb_27 766 768 2 gb_27 769 770 2 gb_5 769 771 2 gb_10 771 773 2 gb_21 773 774 2 gb_27 773 775 2 gb_27 775 776 2 gb_5 775 777 2 gb_10 777 779 2 gb_21 779 780 2 gb_27 779 789 2 gb_27 780 781 2 gb_27 789 790 2 gb_5 789 791 2 gb_10 791 793 2 gb_21 793 794 2 gb_27 793 798 2 gb_27 794 795 2 gb_18 794 797 2 gb_27 798 799 2 gb_5 798 800 2 gb_10 800 802 2 gb_21 802 803 2 gb_27 802 811 2 gb_27 803 804 2 gb_27 804 805 2 gb_27 805 806 2 gb_27 806 807 2 gb_21 811 812 2 gb_5 811 813 2 gb_10 813 815 2 gb_21 815 816 2 gb_27 815 820 2 gb_27 816 817 2 gb_27 817 818 2 gb_27 817 819 2 gb_27 820 821 2 gb_5 820 822 2 gb_10 822 824 2 gb_21 824 825 2 gb_27 824 829 2 gb_27 825 826 2 gb_27 825 827 2 gb_27 826 828 2 gb_27 829 830 2 gb_5 829 831 2 gb_10 831 833 2 gb_21 833 834 2 gb_27 834 835 2 gb_5 834 836 2 gb_10 836 838 2 gb_21 838 839 2 gb_27 838 842 2 gb_27 839 840 2 gb_18 842 843 2 gb_5 842 844 2 gb_10 844 846 2 gb_21 846 847 2 gb_27 847 848 2 gb_5 847 849 2 gb_10 849 851 2 gb_21 851 852 2 gb_27 851 857 2 gb_27 852 853 2 gb_27 853 854 2 gb_27 854 855 2 gb_6 854 856 2 gb_6 857 858 2 gb_5 857 859 2 gb_10 859 861 2 gb_21 861 862 2 gb_27 861 870 2 gb_27 862 863 2 gb_27 863 864 2 gb_27 864 865 2 gb_27 865 866 2 gb_21 870 871 2 gb_5 870 872 2 gb_10 872 874 2 gb_21 874 875 2 gb_27 874 879 2 gb_27 875 876 2 gb_27 876 877 2 gb_6 876 878 2 gb_6 879 880 2 gb_5 879 881 2 gb_10 881 883 2 gb_21 883 884 2 gb_27 883 887 2 gb_27 884 885 2 gb_18 887 888 2 gb_5 887 889 2 gb_10 889 891 2 gb_21 891 892 2 gb_27 891 895 2 gb_27 892 893 2 gb_27 892 894 2 gb_27 895 896 2 gb_5 895 897 2 gb_10 897 899 2 gb_21 899 900 2 gb_27 899 904 2 gb_27 900 901 2 gb_18 900 903 2 gb_27 904 905 2 gb_5 904 906 2 gb_10 906 908 2 gb_21 908 909 2 gb_27 908 921 2 gb_27 909 910 2 gb_27 910 911 2 gb_16 910 913 2 gb_16 911 915 2 gb_16 913 917 2 gb_16 915 919 2 gb_16 917 919 2 gb_16 921 922 2 gb_5 921 923 2 gb_10 923 925 2 gb_21 925 926 2 gb_27 925 930 2 gb_27 926 927 2 gb_27 927 928 2 gb_6 927 929 2 gb_6 930 931 2 gb_5 930 932 2 gb_10 932 934 2 gb_21 934 935 2 gb_27 934 938 2 gb_27 935 936 2 gb_27 935 937 2 gb_27 938 939 2 gb_5 938 940 2 gb_10 940 942 2 gb_21 942 943 2 gb_27 942 946 2 gb_27 943 944 2 gb_18 946 947 2 gb_5 946 948 2 gb_10 948 950 2 gb_21 950 951 2 gb_27 950 959 2 gb_27 951 952 2 gb_27 952 953 2 gb_27 953 954 2 gb_27 954 955 2 gb_21 959 960 2 gb_5 959 961 2 gb_10 961 963 2 gb_21 963 964 2 gb_27 963 968 2 gb_27 964 965 2 gb_27 965 966 2 gb_27 965 967 2 gb_27 968 969 2 gb_5 968 970 2 gb_10 970 972 2 gb_21 972 973 2 gb_27 972 981 2 gb_27 973 974 2 gb_27 974 975 2 gb_27 975 976 2 gb_27 976 977 2 gb_21 981 982 2 gb_5 981 983 2 gb_10 983 985 2 gb_21 985 986 2 gb_27 985 991 2 gb_27 986 987 2 gb_27 987 988 2 gb_27 988 989 2 gb_6 988 990 2 gb_6 991 992 2 gb_5 991 993 2 gb_10 993 995 2 gb_21 995 996 2 gb_27 996 997 2 gb_5 996 998 2 gb_10 998 1000 2 gb_21 1000 1001 2 gb_27 1000 1006 2 gb_27 1001 1002 2 gb_27 1002 1003 2 gb_27 1003 1004 2 gb_6 1003 1005 2 gb_6 1006 1007 2 gb_5 1006 1008 2 gb_10 1008 1010 2 gb_21 1010 1011 2 gb_27 1010 1018 2 gb_27 1011 1012 2 gb_27 1012 1013 2 gb_27 1013 1014 2 gb_5 1013 1015 2 gb_9 1018 1019 2 gb_5 1018 1020 2 gb_10 1020 1022 2 gb_21 1022 1023 2 gb_27 1022 1036 2 gb_27 1023 1024 2 gb_27 1024 1025 2 gb_16 1024 1027 2 gb_16 1025 1029 2 gb_16 1027 1031 2 gb_16 1029 1033 2 gb_16 1031 1033 2 gb_16 1033 1034 2 gb_13 1036 1037 2 gb_5 1036 1038 2 gb_10 1038 1040 2 gb_21 1040 1041 2 gb_27 1040 1045 2 gb_27 1041 1042 2 gb_27 1042 1043 2 gb_32 1043 1044 2 gb_31 1045 1046 2 gb_5 1045 1047 2 gb_10 1047 1049 2 gb_21 1049 1050 2 gb_27 1049 1062 2 gb_27 1050 1051 2 gb_27 1051 1052 2 gb_16 1051 1054 2 gb_16 1052 1056 2 gb_16 1054 1058 2 gb_16 1056 1060 2 gb_16 1058 1060 2 gb_16 1062 1063 2 gb_5 1062 1064 2 gb_10 1064 1066 2 gb_21 1066 1067 2 gb_27 1066 1079 2 gb_27 1067 1068 2 gb_27 1068 1069 2 gb_16 1068 1071 2 gb_16 1069 1073 2 gb_16 1071 1075 2 gb_16 1073 1077 2 gb_16 1075 1077 2 gb_16 1079 1080 2 gb_5 1079 1081 2 gb_10 1081 1083 2 gb_21 1083 1084 2 gb_27 1083 1086 2 gb_27 1084 1085 2 gb_32 1086 1087 2 gb_5 1086 1088 2 gb_10 1088 1090 2 gb_21 1090 1091 2 gb_27 1090 1095 2 gb_27 1091 1092 2 gb_18 1091 1094 2 gb_27 1095 1096 2 gb_5 1095 1097 2 gb_10 1097 1099 2 gb_21 1099 1100 2 gb_27 1099 1112 2 gb_27 1100 1101 2 gb_27 1101 1102 2 gb_16 1101 1104 2 gb_16 1102 1106 2 gb_16 1104 1108 2 gb_16 1106 1110 2 gb_16 1108 1110 2 gb_16 1112 1113 2 gb_5 1112 1114 2 gb_10 1114 1115 2 gb_21 1114 1118 2 gb_21 1115 1116 2 gb_27 1115 1119 2 gb_27 1116 1117 2 gb_27 1117 1118 2 gb_27 1119 1120 2 gb_5 1119 1121 2 gb_10 1121 1123 2 gb_21 1123 1124 2 gb_27 1124 1125 2 gb_5 1124 1126 2 gb_10 1126 1128 2 gb_21 1128 1129 2 gb_27 1128 1138 2 gb_27 1129 1130 2 gb_27 1130 1131 2 gb_10 1130 1132 2 gb_10 1131 1134 2 gb_10 1132 1136 2 gb_10 1134 1136 2 gb_10 1138 1139 2 gb_5 1138 1140 2 gb_10 1140 1142 2 gb_21 1142 1143 2 gb_27 1142 1146 2 gb_27 1143 1144 2 gb_18 1146 1147 2 gb_5 1146 1148 2 gb_10 1148 1150 2 gb_21 1150 1151 2 gb_27 1150 1152 2 gb_27 1152 1153 2 gb_5 1152 1154 2 gb_10 1154 1156 2 gb_21 1156 1157 2 gb_27 1156 1161 2 gb_27 1157 1158 2 gb_27 1158 1159 2 gb_27 1158 1160 2 gb_27 1161 1162 2 gb_5 1161 1163 2 gb_10 1163 1165 2 gb_21 1165 1166 2 gb_27 1165 1170 2 gb_27 1166 1167 2 gb_27 1167 1168 2 gb_32 1168 1169 2 gb_31 1170 1171 2 gb_5 1170 1172 2 gb_10 1172 1174 2 gb_21 1174 1175 2 gb_27 1174 1183 2 gb_27 1175 1176 2 gb_27 1176 1177 2 gb_27 1177 1178 2 gb_27 1178 1179 2 gb_21 1183 1184 2 gb_5 1183 1185 2 gb_10 1185 1187 2 gb_21 1187 1188 2 gb_27 1188 1189 2 gb_5 1188 1190 2 gb_10 1190 1192 2 gb_21 1192 1193 2 gb_27 1192 1197 2 gb_27 1193 1194 2 gb_18 1193 1196 2 gb_27 1197 1198 2 gb_5 1197 1199 2 gb_10 1199 1201 2 gb_21 1201 1202 2 gb_27 1201 1206 2 gb_27 1202 1203 2 gb_27 1203 1204 2 gb_27 1203 1205 2 gb_27 1206 1207 2 gb_5 1206 1208 2 gb_10 1208 1210 2 gb_21 1210 1211 2 gb_27 1210 1215 2 gb_27 1211 1212 2 gb_18 1211 1214 2 gb_27 1215 1216 2 gb_5 1215 1217 2 gb_10 1217 1219 2 gb_21 1219 1220 2 gb_27 1219 1224 2 gb_27 1220 1221 2 gb_27 1221 1222 2 gb_27 1221 1223 2 gb_27 1224 1225 2 gb_5 1224 1226 2 gb_10 1226 1228 2 gb_21 1228 1229 2 gb_27 1228 1237 2 gb_27 1229 1230 2 gb_27 1230 1231 2 gb_27 1231 1232 2 gb_27 1232 1233 2 gb_21 1237 1238 2 gb_6 1237 1239 2 gb_6 [ pairs ] 447 451 1 447 454 1 448 450 1 448 453 1 449 452 1 450 454 1 451 453 1 1250 1244 1 ; C1 - C4 1250 1247 1 ; C1 - H3 1250 1253 1 ; C1 - C6 1248 1243 1 ; C2 - C5 1248 1245 1 ; C2 - H4 1246 1253 1 ; C3 - C6 1244 1249 1 ; C4 - H2 1244 1254 1 ; C4 - C7 1244 1252 1 ; C4 - N2 1243 1247 1 ; C5 - H3 1243 1256 1 ; C5 - C8 1243 1255 1 ; C5 - H5 1243 1260 1 ; C5 - C9 1251 1246 1 ; H1 - C3 1251 1243 1 ; H1 - C5 1251 1249 1 ; H1 - H2 1249 1247 1 ; H2 - H3 1247 1245 1 ; H3 - H4 1245 1253 1 ; H4 - C6 1245 1242 1 ; H4 - N1 1253 1258 1 ; C6 - C10 1253 1257 1 ; C6 - H6 1253 1261 1 ; C6 - H7 1254 1260 1 ; C7 - C9 1254 1259 1 ; C7 - H8 1254 1242 1 ; C7 - N1 1256 1261 1 ; C8 - H7 1256 1252 1 ; C8 - N2 1255 1258 1 ; H5 - C10 1255 1257 1 ; H5 - H6 1255 1252 1 ; H5 - N2 1260 1257 1 ; C9 - H6 1257 1259 1 ; H6 - H8 1261 1259 1 ; H7 - H8 1259 1252 1 ; H8 - N2 1242 1246 1 ; N1 - C3 1242 1249 1 ; N1 - H2 1242 1252 1 ; N1 - N2 1270 1264 1 ; C1 - C4 1270 1267 1 ; C1 - H3 1270 1273 1 ; C1 - C6 1268 1263 1 ; C2 - C5 1268 1265 1 ; C2 - H4 1266 1273 1 ; C3 - C6 1264 1269 1 ; C4 - H2 1264 1274 1 ; C4 - C7 1264 1272 1 ; C4 - N2 1263 1267 1 ; C5 - H3 1263 1276 1 ; C5 - C8 1263 1275 1 ; C5 - H5 1263 1280 1 ; C5 - C9 1271 1266 1 ; H1 - C3 1271 1263 1 ; H1 - C5 1271 1269 1 ; H1 - H2 1269 1267 1 ; H2 - H3 1267 1265 1 ; H3 - H4 1265 1273 1 ; H4 - C6 1265 1262 1 ; H4 - N1 1273 1278 1 ; C6 - C10 1273 1277 1 ; C6 - H6 1273 1281 1 ; C6 - H7 1274 1280 1 ; C7 - C9 1274 1279 1 ; C7 - H8 1274 1262 1 ; C7 - N1 1276 1281 1 ; C8 - H7 1276 1272 1 ; C8 - N2 1275 1278 1 ; H5 - C10 1275 1277 1 ; H5 - H6 1275 1272 1 ; H5 - N2 1280 1277 1 ; C9 - H6 1277 1279 1 ; H6 - H8 1281 1279 1 ; H7 - H8 1279 1272 1 ; H8 - N2 1262 1266 1 ; N1 - C3 1262 1269 1 ; N1 - H2 1262 1272 1 ; N1 - N2 1284 1290 1 ; C1 - H4 1287 1283 1 ; C2 - H1 1287 1290 1 ; C2 - H4 1289 1288 1 ; C3 - H3 1282 1288 1 ; N1 - H3 1283 1290 1 ; H1 - H4 1283 1286 1 ; H1 - N2 1285 1289 1 ; H2 - C3 1285 1283 1 ; H2 - H1 1285 1288 1 ; H2 - H3 1285 1286 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 1 445 453 1 446 448 1 446 449 1 447 455 1 449 456 1 449 457 1 450 455 1 453 458 1 453 474 1 454 456 1 454 457 1 455 459 1 455 475 1 455 476 1 456 458 1 456 474 1 457 460 1 457 462 1 457 477 1 457 478 1 458 475 1 458 476 1 459 474 1 474 479 1 474 482 1 475 477 1 475 478 1 476 480 1 476 481 1 476 483 1 476 484 1 477 479 1 477 482 1 478 485 1 478 486 1 479 483 1 479 484 1 480 482 1 481 482 1 482 487 1 482 491 1 483 485 1 483 486 1 484 488 1 484 492 1 484 493 1 485 487 1 485 491 1 486 489 1 486 490 1 486 494 1 486 495 1 487 492 1 487 493 1 488 491 1 491 496 1 491 499 1 492 494 1 492 495 1 493 497 1 493 500 1 493 501 1 494 496 1 494 499 1 495 498 1 495 502 1 495 503 1 496 500 1 496 501 1 497 499 1 499 504 1 499 508 1 500 502 1 500 503 1 501 505 1 501 507 1 501 509 1 501 510 1 502 504 1 502 508 1 503 506 1 503 511 1 503 512 1 504 509 1 504 510 1 505 508 1 506 507 1 507 508 1 508 513 1 508 514 1 509 511 1 509 512 1 510 515 1 510 516 1 511 513 1 511 514 1 512 517 1 512 518 1 513 515 1 513 516 1 514 519 1 514 520 1 515 517 1 515 518 1 516 521 1 516 522 1 517 519 1 517 520 1 518 523 1 518 524 1 519 521 1 519 522 1 520 525 1 520 529 1 521 523 1 521 524 1 522 526 1 522 530 1 522 531 1 523 525 1 523 529 1 524 527 1 524 528 1 524 532 1 524 533 1 525 530 1 525 531 1 526 529 1 529 534 1 529 538 1 530 532 1 530 533 1 531 535 1 531 539 1 531 540 1 532 534 1 532 538 1 533 536 1 533 541 1 533 542 1 534 537 1 534 539 1 534 540 1 535 538 1 538 543 1 538 550 1 539 541 1 539 542 1 540 544 1 540 551 1 540 552 1 541 543 1 541 550 1 542 545 1 542 553 1 542 554 1 543 546 1 543 547 1 543 551 1 543 552 1 544 548 1 544 549 1 544 550 1 546 548 1 546 549 1 550 555 1 551 553 1 551 554 1 552 556 1 552 557 1 553 555 1 554 558 1 554 559 1 555 560 1 555 563 1 556 558 1 556 559 1 557 561 1 557 562 1 557 564 1 557 565 1 558 560 1 558 563 1 559 566 1 559 567 1 560 564 1 560 565 1 561 563 1 562 563 1 563 568 1 563 571 1 564 566 1 564 567 1 565 569 1 565 570 1 565 572 1 565 573 1 566 568 1 566 571 1 567 574 1 567 575 1 568 572 1 568 573 1 569 571 1 570 571 1 571 576 1 571 580 1 572 574 1 572 575 1 573 577 1 573 579 1 573 581 1 573 582 1 574 576 1 574 580 1 575 578 1 575 583 1 575 584 1 576 581 1 576 582 1 577 580 1 578 579 1 579 580 1 580 585 1 580 589 1 581 583 1 581 584 1 582 586 1 582 590 1 582 591 1 583 585 1 583 589 1 584 587 1 584 588 1 584 592 1 584 593 1 585 590 1 585 591 1 586 589 1 589 594 1 590 592 1 590 593 1 591 595 1 591 596 1 592 594 1 593 597 1 593 598 1 594 599 1 594 603 1 595 597 1 595 598 1 596 600 1 596 604 1 596 605 1 597 599 1 597 603 1 598 601 1 598 606 1 598 607 1 599 602 1 599 604 1 599 605 1 600 603 1 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960 963 1 961 965 1 961 969 1 961 970 1 962 964 1 962 968 1 963 966 1 963 967 1 963 971 1 963 972 1 964 969 1 964 970 1 965 968 1 968 973 1 968 981 1 969 971 1 969 972 1 970 974 1 970 982 1 970 983 1 971 973 1 971 981 1 972 975 1 972 984 1 972 985 1 973 976 1 973 982 1 973 983 1 974 977 1 974 981 1 975 978 1 975 979 1 975 980 1 981 986 1 981 991 1 982 984 1 982 985 1 983 987 1 983 992 1 983 993 1 984 986 1 984 991 1 985 988 1 985 994 1 985 995 1 986 989 1 986 990 1 986 992 1 986 993 1 987 991 1 991 996 1 992 994 1 992 995 1 993 997 1 993 998 1 994 996 1 995 999 1 995 1000 1 996 1001 1 996 1006 1 997 999 1 997 1000 1 998 1002 1 998 1007 1 998 1008 1 999 1001 1 999 1006 1 1000 1003 1 1000 1009 1 1000 1010 1 1001 1004 1 1001 1005 1 1001 1007 1 1001 1008 1 1002 1006 1 1006 1011 1 1006 1018 1 1007 1009 1 1007 1010 1 1008 1012 1 1008 1019 1 1008 1020 1 1009 1011 1 1009 1018 1 1010 1013 1 1010 1021 1 1010 1022 1 1011 1014 1 1011 1015 1 1011 1019 1 1011 1020 1 1012 1016 1 1012 1017 1 1012 1018 1 1014 1016 1 1014 1017 1 1018 1023 1 1018 1036 1 1019 1021 1 1019 1022 1 1020 1024 1 1020 1037 1 1020 1038 1 1021 1023 1 1021 1036 1 1022 1025 1 1022 1027 1 1022 1039 1 1022 1040 1 1023 1037 1 1023 1038 1 1024 1036 1 1029 1035 1 1031 1035 1 1036 1041 1 1036 1045 1 1037 1039 1 1037 1040 1 1038 1042 1 1038 1046 1 1038 1047 1 1039 1041 1 1039 1045 1 1040 1043 1 1040 1048 1 1040 1049 1 1041 1044 1 1041 1046 1 1041 1047 1 1042 1045 1 1045 1050 1 1045 1062 1 1046 1048 1 1046 1049 1 1047 1051 1 1047 1063 1 1047 1064 1 1048 1050 1 1048 1062 1 1049 1052 1 1049 1054 1 1049 1065 1 1049 1066 1 1050 1063 1 1050 1064 1 1051 1062 1 1062 1067 1 1062 1079 1 1063 1065 1 1063 1066 1 1064 1068 1 1064 1080 1 1064 1081 1 1065 1067 1 1065 1079 1 1066 1069 1 1066 1071 1 1066 1082 1 1066 1083 1 1067 1080 1 1067 1081 1 1068 1079 1 1079 1084 1 1079 1086 1 1080 1082 1 1080 1083 1 1081 1085 1 1081 1087 1 1081 1088 1 1082 1084 1 1082 1086 1 1083 1089 1 1083 1090 1 1084 1087 1 1084 1088 1 1085 1086 1 1086 1091 1 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1148 1 1144 1146 1 1146 1151 1 1146 1152 1 1147 1149 1 1147 1150 1 1148 1153 1 1148 1154 1 1149 1151 1 1149 1152 1 1150 1155 1 1150 1156 1 1151 1153 1 1151 1154 1 1152 1157 1 1152 1161 1 1153 1155 1 1153 1156 1 1154 1158 1 1154 1162 1 1154 1163 1 1155 1157 1 1155 1161 1 1156 1159 1 1156 1160 1 1156 1164 1 1156 1165 1 1157 1162 1 1157 1163 1 1158 1161 1 1161 1166 1 1161 1170 1 1162 1164 1 1162 1165 1 1163 1167 1 1163 1171 1 1163 1172 1 1164 1166 1 1164 1170 1 1165 1168 1 1165 1173 1 1165 1174 1 1166 1169 1 1166 1171 1 1166 1172 1 1167 1170 1 1170 1175 1 1170 1183 1 1171 1173 1 1171 1174 1 1172 1176 1 1172 1184 1 1172 1185 1 1173 1175 1 1173 1183 1 1174 1177 1 1174 1186 1 1174 1187 1 1175 1178 1 1175 1184 1 1175 1185 1 1176 1179 1 1176 1183 1 1177 1180 1 1177 1181 1 1177 1182 1 1183 1188 1 1184 1186 1 1184 1187 1 1185 1189 1 1185 1190 1 1186 1188 1 1187 1191 1 1187 1192 1 1188 1193 1 1188 1197 1 1189 1191 1 1189 1192 1 1190 1194 1 1190 1196 1 1190 1198 1 1190 1199 1 1191 1193 1 1191 1197 1 1192 1195 1 1192 1200 1 1192 1201 1 1193 1198 1 1193 1199 1 1194 1197 1 1195 1196 1 1196 1197 1 1197 1202 1 1197 1206 1 1198 1200 1 1198 1201 1 1199 1203 1 1199 1207 1 1199 1208 1 1200 1202 1 1200 1206 1 1201 1204 1 1201 1205 1 1201 1209 1 1201 1210 1 1202 1207 1 1202 1208 1 1203 1206 1 1206 1211 1 1206 1215 1 1207 1209 1 1207 1210 1 1208 1212 1 1208 1214 1 1208 1216 1 1208 1217 1 1209 1211 1 1209 1215 1 1210 1213 1 1210 1218 1 1210 1219 1 1211 1216 1 1211 1217 1 1212 1215 1 1213 1214 1 1214 1215 1 1215 1220 1 1215 1224 1 1216 1218 1 1216 1219 1 1217 1221 1 1217 1225 1 1217 1226 1 1218 1220 1 1218 1224 1 1219 1222 1 1219 1223 1 1219 1227 1 1219 1228 1 1220 1225 1 1220 1226 1 1221 1224 1 1224 1229 1 1224 1237 1 1225 1227 1 1225 1228 1 1226 1230 1 1226 1238 1 1226 1239 1 1227 1229 1 1227 1237 1 1228 1231 1 1229 1232 1 1229 1238 1 1229 1239 1 1230 1233 1 1230 1237 1 1231 1234 1 1231 1235 1 1231 1236 1 [ constraints ] 447 448 1 0.100 451 452 1 0.100 1250 1251 1 1.0880e-01 1248 1249 1 1.0870e-01 1246 1247 1 1.0870e-01 1244 1245 1 1.0870e-01 1254 1255 1 1.0870e-01 1256 1257 1 1.0870e-01 1260 1261 1 1.0880e-01 1258 1259 1 1.0870e-01 1270 1271 1 1.0880e-01 1268 1269 1 1.0870e-01 1266 1267 1 1.0870e-01 1264 1265 1 1.0870e-01 1274 1275 1 1.0870e-01 1276 1277 1 1.0870e-01 1280 1281 1 1.0880e-01 1278 1279 1 1.0870e-01 1284 1285 1 1.0830e-01 1287 1288 1 1.0830e-01 1289 1290 1 1.0790e-01 1282 1283 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 0.100 153 155 1 0.100 158 159 1 0.100 162 163 1 0.100 167 168 1 0.100 173 174 1 0.100 173 175 1 0.100 178 179 1 0.100 184 185 1 0.100 193 194 1 0.100 197 198 1 0.100 202 203 1 0.100 210 211 1 0.100 219 220 1 0.100 226 227 1 0.100 226 228 1 0.100 226 229 1 0.100 232 233 1 0.100 236 237 1 0.100 240 241 1 0.100 247 248 1 0.100 254 255 1 0.100 254 256 1 0.100 254 257 1 0.100 260 261 1 0.100 267 268 1 0.100 267 269 1 0.100 272 273 1 0.100 277 278 1 0.109 279 280 1 0.109 281 282 1 0.109 283 284 1 0.109 285 286 1 0.109 289 290 1 0.100 293 294 1 0.100 298 299 1 0.100 306 307 1 0.100 312 313 1 0.100 312 314 1 0.100 317 318 1 0.100 326 327 1 0.100 330 331 1 0.100 334 335 1 0.100 340 341 1 0.109 342 343 1 0.109 344 345 1 0.100 355 356 1 0.100 360 361 1 0.100 366 367 1 0.100 366 368 1 0.100 371 372 1 0.100 387 388 1 0.100 394 395 1 0.100 394 396 1 0.100 394 397 1 0.100 400 401 1 0.100 406 407 1 0.100 406 408 1 0.100 411 412 1 0.100 419 420 1 0.100 428 429 1 0.100 433 434 1 0.100 439 440 1 0.109 441 442 1 0.109 443 444 1 0.100 455 456 1 0.100 460 461 1 0.109 463 464 1 0.100 466 467 1 0.109 468 469 1 0.109 470 471 1 0.109 472 473 1 0.109 476 477 1 0.100 484 485 1 0.100 493 494 1 0.100 497 498 1 0.100 501 502 1 0.100 505 506 1 0.100 510 511 1 0.100 516 517 1 0.100 522 523 1 0.100 531 532 1 0.100 540 541 1 0.100 547 548 1 0.100 547 549 1 0.100 552 553 1 0.100 557 558 1 0.100 565 566 1 0.100 573 574 1 0.100 577 578 1 0.100 582 583 1 0.100 591 592 1 0.100 596 597 1 0.100 605 606 1 0.100 611 612 1 0.100 615 616 1 0.100 619 620 1 0.100 624 625 1 0.100 633 634 1 0.100 642 643 1 0.100 649 650 1 0.100 649 651 1 0.100 649 652 1 0.100 655 656 1 0.100 664 665 1 0.100 669 670 1 0.109 671 672 1 0.109 673 674 1 0.109 675 676 1 0.109 678 679 1 0.100 682 683 1 0.100 691 692 1 0.100 698 699 1 0.100 698 700 1 0.100 698 701 1 0.100 711 712 1 0.100 720 721 1 0.100 729 730 1 0.100 733 734 1 0.100 737 738 1 0.100 743 744 1 0.100 746 747 1 0.100 746 748 1 0.100 749 750 1 0.100 749 751 1 0.100 754 755 1 0.100 762 763 1 0.100 771 772 1 0.100 777 778 1 0.100 782 783 1 0.100 ;uncommented out HIS83 784 785 1 0.109 ;uncommented out HIS83 786 787 1 0.109 ;uncommented out HIS83 791 792 1 0.100 795 796 1 0.100 800 801 1 0.100 807 808 1 0.100 807 809 1 0.100 807 810 1 0.100 813 814 1 0.100 822 823 1 0.100 831 832 1 0.100 836 837 1 0.100 840 841 1 0.100 844 845 1 0.100 849 850 1 0.100 859 860 1 0.100 866 867 1 0.100 866 868 1 0.100 866 869 1 0.100 872 873 1 0.100 881 882 1 0.100 885 886 1 0.100 889 890 1 0.100 897 898 1 0.100 901 902 1 0.100 906 907 1 0.100 911 912 1 0.109 913 914 1 0.109 915 916 1 0.109 917 918 1 0.109 919 920 1 0.109 923 924 1 0.100 932 933 1 0.100 940 941 1 0.100 944 945 1 0.100 948 949 1 0.100 955 956 1 0.100 955 957 1 0.100 955 958 1 0.100 961 962 1 0.100 970 971 1 0.100 977 978 1 0.100 977 979 1 0.100 977 980 1 0.100 983 984 1 0.100 993 994 1 0.100 998 999 1 0.100 1008 1009 1 0.100 1015 1016 1 0.100 1015 1017 1 0.100 1020 1021 1 0.100 1025 1026 1 0.109 1027 1028 1 0.109 1029 1030 1 0.109 1031 1032 1 0.109 1034 1035 1 0.100 1038 1039 1 0.100 1047 1048 1 0.100 1052 1053 1 0.109 1054 1055 1 0.109 1056 1057 1 0.109 1058 1059 1 0.109 1060 1061 1 0.109 1064 1065 1 0.100 1069 1070 1 0.109 1071 1072 1 0.109 1073 1074 1 0.109 1075 1076 1 0.109 1077 1078 1 0.109 1081 1082 1 0.100 1088 1089 1 0.100 1092 1093 1 0.100 1097 1098 1 0.100 1102 1103 1 0.109 1104 1105 1 0.109 1106 1107 1 0.109 1108 1109 1 0.109 1110 1111 1 0.109 1121 1122 1 0.100 1126 1127 1 0.100 1132 1133 1 0.109 1134 1135 1 0.109 1136 1137 1 0.100 1140 1141 1 0.100 1144 1145 1 0.100 1148 1149 1 0.100 1154 1155 1 0.100 1163 1164 1 0.100 1172 1173 1 0.100 1179 1180 1 0.100 1179 1181 1 0.100 1179 1182 1 0.100 1185 1186 1 0.100 1190 1191 1 0.100 1194 1195 1 0.100 1199 1200 1 0.100 1208 1209 1 0.100 1212 1213 1 0.100 1217 1218 1 0.100 1226 1227 1 0.100 1233 1234 1 0.100 1233 1235 1 0.100 1233 1236 1 0.100 1291 1292 1 0.100 1291 1293 1 0.100 1292 1293 1 0.163298 1294 1295 1 0.100 1294 1296 1 0.100 1295 1296 1 0.163298 1297 1298 1 0.100 1297 1299 1 0.100 1298 1299 1 0.163298 1300 1301 1 0.100 1300 1302 1 0.100 1301 1302 1 0.163298 1303 1304 1 0.100 1303 1305 1 0.100 1304 1305 1 0.163298 1306 1307 1 0.100 1306 1308 1 0.100 1307 1308 1 0.163298 1309 1310 1 0.100 1309 1311 1 0.100 1310 1311 1 0.163298 1312 1313 1 0.100 1312 1314 1 0.100 1313 1314 1 0.163298 1315 1316 1 0.100 1315 1317 1 0.100 1316 1317 1 0.163298 1318 1319 1 0.100 1318 1320 1 0.100 1319 1320 1 0.163298 1321 1322 1 0.100 1321 1323 1 0.100 1322 1323 1 0.163298 1324 1325 1 0.100 1324 1326 1 0.100 1325 1326 1 0.163298 1327 1328 1 0.100 1327 1329 1 0.100 1328 1329 1 0.163298 1330 1331 1 0.100 1330 1332 1 0.100 1331 1332 1 0.163298 1333 1334 1 0.100 1333 1335 1 0.100 1334 1335 1 0.163298 1336 1337 1 0.100 1336 1338 1 0.100 1337 1338 1 0.163298 1339 1340 1 0.100 1339 1341 1 0.100 1340 1341 1 0.163298 1342 1343 1 0.100 1342 1344 1 0.100 1343 1344 1 0.163298 1345 1346 1 0.100 1345 1347 1 0.100 1346 1347 1 0.163298 1348 1349 1 0.100 1348 1350 1 0.100 1349 1350 1 0.163298 1351 1352 1 0.100 1351 1353 1 0.100 1352 1353 1 0.163298 1354 1355 1 0.100 1354 1356 1 0.100 1355 1356 1 0.163298 1357 1358 1 0.100 1357 1359 1 0.100 1358 1359 1 0.163298 1360 1361 1 0.100 1360 1362 1 0.100 1361 1362 1 0.163298 1363 1364 1 0.100 1363 1365 1 0.100 1364 1365 1 0.163298 1366 1367 1 0.100 1366 1368 1 0.100 1367 1368 1 0.163298 1369 1370 1 0.100 1369 1371 1 0.100 1370 1371 1 0.163298 1372 1373 1 0.100 1372 1374 1 0.100 1373 1374 1 0.163298 1375 1376 1 0.100 1375 1377 1 0.100 1376 1377 1 0.163298 1378 1379 1 0.100 1378 1380 1 0.100 1379 1380 1 0.163298 1381 1382 1 0.100 1381 1383 1 0.100 1382 1383 1 0.163298 1384 1385 1 0.100 1384 1386 1 0.100 1385 1386 1 0.163298 1387 1388 1 0.100 1387 1389 1 0.100 1388 1389 1 0.163298 1390 1391 1 0.100 1390 1392 1 0.100 1391 1392 1 0.163298 1393 1394 1 0.100 1393 1395 1 0.100 1394 1395 1 0.163298 1396 1397 1 0.100 1396 1398 1 0.100 1397 1398 1 0.163298 1399 1400 1 0.100 1399 1401 1 0.100 1400 1401 1 0.163298 1402 1403 1 0.100 1402 1404 1 0.100 1403 1404 1 0.163298 1405 1406 1 0.100 1405 1407 1 0.100 1406 1407 1 0.163298 1408 1409 1 0.100 1408 1410 1 0.100 1409 1410 1 0.163298 1411 1412 1 0.100 1411 1413 1 0.100 1412 1413 1 0.163298 1414 1415 1 0.100 1414 1416 1 0.100 1415 1416 1 0.163298 1417 1418 1 0.100 1417 1419 1 0.100 1418 1419 1 0.163298 1420 1421 1 0.100 1420 1422 1 0.100 1421 1422 1 0.163298 1423 1424 1 0.100 1423 1425 1 0.100 1424 1425 1 0.163298 1426 1427 1 0.100 1426 1428 1 0.100 1427 1428 1 0.163298 1429 1430 1 0.100 1429 1431 1 0.100 1430 1431 1 0.163298 1432 1433 1 0.100 1432 1434 1 0.100 1433 1434 1 0.163298 1435 1436 1 0.100 1435 1437 1 0.100 1436 1437 1 0.163298 1438 1439 1 0.100 1438 1440 1 0.100 1439 1440 1 0.163298 1441 1442 1 0.100 1441 1443 1 0.100 1442 1443 1 0.163298 [ angles ] 448 447 449 2 ga_18 447 449 450 2 ga_13 447 449 453 2 ga_13 450 449 453 2 ga_13 449 450 451 2 ga_13 450 451 452 2 ga_12 449 453 454 2 ga_30 784 788 1241 1 125.5 866 786 788 1241 1 125.5 866 1241 1242 1243 1 123.5 866 1241 1242 1250 1 123.5 866 1241 1252 1253 1 123.5 866 1241 1252 1260 1 123.5 866 1241 1262 1263 1 123.5 866 1241 1262 1270 1 123.5 866 1241 1272 1273 1 123.5 866 1241 1272 1280 1 123.5 866 1241 1286 1287 1 128.5 866 1241 1286 1289 1 128.5 866 1262 1241 1286 1 180.0 206 1262 1241 1272 1 90.0 680 1262 1241 1252 1 90.0 680 1262 1241 788 1 90.0 680 1262 1241 1242 1 90.0 680 1286 1241 1272 1 90.0 680 1286 1241 1252 1 90.0 680 1286 1241 788 1 90.0 680 1286 1241 1242 1 90.0 680 1272 1241 1252 1 180.0 206 1272 1241 788 1 90.0 680 1272 1241 1242 1 90.0 680 1252 1241 788 1 90.0 680 1252 1241 1242 1 90.0 680 788 1241 1242 1 180.0 206 782 781 784 2 ga_7 781 782 783 2 ga_36 781 782 786 2 ga_7 783 782 786 2 ga_36 781 784 785 2 ga_36 781 784 788 2 ga_7 785 784 788 2 ga_36 782 786 787 2 ga_36 782 786 788 2 ga_7 787 786 788 2 ga_36 784 788 786 2 ga_7 1250 1248 1246 1 1.1997e+02 5.6216e+02 ; C1 - C2 - C3 1250 1248 1249 1 1.2001e+02 4.0551e+02 ; C1 - C2 - H2 1250 1242 1243 1 1.1804e+02 5.6911e+02 ; C1 - N1 - C5 1248 1250 1251 1 1.2109e+02 4.0367e+02 ; C2 - C1 - H1 1248 1250 1242 1 1.2263e+02 5.7873e+02 ; C2 - C1 - N1 1248 1246 1244 1 1.1997e+02 5.6216e+02 ; C2 - C3 - C4 1248 1246 1247 1 1.2001e+02 4.0551e+02 ; C2 - C3 - H3 1246 1248 1249 1 1.2001e+02 4.0551e+02 ; C3 - C2 - H2 1246 1244 1243 1 1.1907e+02 5.6199e+02 ; C3 - C4 - C5 1246 1244 1245 1 1.2001e+02 4.0551e+02 ; C3 - C4 - H4 1244 1246 1247 1 1.2001e+02 4.0551e+02 ; C4 - C3 - H3 1244 1243 1253 1 1.2113e+02 5.3631e+02 ; C4 - C5 - C6 1244 1243 1242 1 1.2165e+02 5.7898e+02 ; C4 - C5 - N1 1243 1244 1245 1 1.2108e+02 4.0116e+02 ; C5 - C4 - H4 1243 1253 1254 1 1.2113e+02 5.3631e+02 ; C5 - C6 - C7 1243 1253 1252 1 1.1660e+02 5.6944e+02 ; C5 - C6 - N2 1251 1250 1242 1 1.1594e+02 4.3363e+02 ; H1 - C1 - N1 1253 1243 1242 1 1.1660e+02 5.6944e+02 ; C6 - C5 - N1 1253 1254 1256 1 1.1907e+02 5.6199e+02 ; C6 - C7 - C8 1253 1254 1255 1 1.2108e+02 4.0116e+02 ; C6 - C7 - H5 1253 1252 1260 1 1.1804e+02 5.6911e+02 ; C6 - N2 - C9 1254 1253 1252 1 1.2165e+02 5.7898e+02 ; C7 - C6 - N2 1254 1256 1258 1 1.1997e+02 5.6216e+02 ; C7 - C8 - C10 1254 1256 1257 1 1.2001e+02 4.0551e+02 ; C7 - C8 - H6 1256 1254 1255 1 1.2001e+02 4.0551e+02 ; C8 - C7 - H5 1256 1258 1260 1 1.1997e+02 5.6216e+02 ; C8 - C10 - C9 1256 1258 1259 1 1.2001e+02 4.0551e+02 ; C8 - C10 - H8 1260 1258 1259 1 1.2001e+02 4.0551e+02 ; C9 - C10 - H8 1258 1256 1257 1 1.2001e+02 4.0551e+02 ; C10 - C8 - H6 1258 1260 1261 1 1.2109e+02 4.0367e+02 ; C10 - C9 - H7 1258 1260 1252 1 1.2263e+02 5.7873e+02 ; C10 - C9 - N2 1261 1260 1252 1 1.1594e+02 4.3363e+02 ; H7 - C9 - N2 1270 1268 1266 1 1.1997e+02 5.6216e+02 ; C1 - C2 - C3 1270 1268 1269 1 1.2001e+02 4.0551e+02 ; C1 - C2 - H2 1270 1262 1263 1 1.1804e+02 5.6911e+02 ; C1 - N1 - C5 1268 1270 1271 1 1.2109e+02 4.0367e+02 ; C2 - C1 - H1 1268 1270 1262 1 1.2263e+02 5.7873e+02 ; C2 - C1 - N1 1268 1266 1264 1 1.1997e+02 5.6216e+02 ; C2 - C3 - C4 1268 1266 1267 1 1.2001e+02 4.0551e+02 ; C2 - C3 - H3 1266 1268 1269 1 1.2001e+02 4.0551e+02 ; C3 - C2 - H2 1266 1264 1263 1 1.1907e+02 5.6199e+02 ; C3 - C4 - C5 1266 1264 1265 1 1.2001e+02 4.0551e+02 ; C3 - C4 - H4 1264 1266 1267 1 1.2001e+02 4.0551e+02 ; C4 - C3 - H3 1264 1263 1273 1 1.2113e+02 5.3631e+02 ; C4 - C5 - C6 1264 1263 1262 1 1.2165e+02 5.7898e+02 ; C4 - C5 - N1 1263 1264 1265 1 1.2108e+02 4.0116e+02 ; C5 - C4 - H4 1263 1273 1274 1 1.2113e+02 5.3631e+02 ; C5 - C6 - C7 1263 1273 1272 1 1.1660e+02 5.6944e+02 ; C5 - C6 - N2 1271 1270 1262 1 1.1594e+02 4.3363e+02 ; H1 - C1 - N1 1273 1263 1262 1 1.1660e+02 5.6944e+02 ; C6 - C5 - N1 1273 1274 1276 1 1.1907e+02 5.6199e+02 ; C6 - C7 - C8 1273 1274 1275 1 1.2108e+02 4.0116e+02 ; C6 - C7 - H5 1273 1272 1280 1 1.1804e+02 5.6911e+02 ; C6 - N2 - C9 1274 1273 1272 1 1.2165e+02 5.7898e+02 ; C7 - C6 - N2 1274 1276 1278 1 1.1997e+02 5.6216e+02 ; C7 - C8 - C10 1274 1276 1277 1 1.2001e+02 4.0551e+02 ; C7 - C8 - H6 1276 1274 1275 1 1.2001e+02 4.0551e+02 ; C8 - C7 - H5 1276 1278 1280 1 1.1997e+02 5.6216e+02 ; C8 - C10 - C9 1276 1278 1279 1 1.2001e+02 4.0551e+02 ; C8 - C10 - H8 1280 1278 1279 1 1.2001e+02 4.0551e+02 ; C9 - C10 - H8 1278 1276 1277 1 1.2001e+02 4.0551e+02 ; C10 - C8 - H6 1278 1280 1281 1 1.2109e+02 4.0367e+02 ; C10 - C9 - H7 1278 1280 1272 1 1.2263e+02 5.7873e+02 ; C10 - C9 - N2 1281 1280 1272 1 1.1594e+02 4.3363e+02 ; H7 - C9 - N2 1284 1287 1288 1 1.2911e+02 3.9489e+02 ; C1 - C2 - H3 1284 1287 1286 1 1.1175e+02 6.0258e+02 ; C1 - C2 - N2 1284 1282 1289 1 1.0990e+02 5.7689e+02 ; C1 - N1 - C3 1284 1282 1283 1 1.2550e+02 3.9346e+02 ; C1 - N1 - H1 1287 1284 1282 1 1.0942e+02 6.1011e+02 ; C2 - C1 - N1 1287 1284 1285 1 1.2911e+02 3.9489e+02 ; C2 - C1 - H2 1287 1286 1289 1 1.0567e+02 5.9480e+02 ; C2 - N2 - C3 1289 1282 1283 1 1.2550e+02 3.9346e+02 ; C3 - N1 - H1 1282 1284 1285 1 1.1966e+02 4.2024e+02 ; N1 - C1 - H2 1282 1289 1290 1 1.2210e+02 4.1639e+02 ; N1 - C3 - H4 1282 1289 1286 1 1.1202e+02 6.2576e+02 ; N1 - C3 - N2 1288 1287 1286 1 1.2003e+02 4.1840e+02 ; H3 - C2 - N2 1290 1289 1286 1 1.2538e+02 4.1949e+02 ; H4 - C3 - N2 1240 1085 1084 1 95.00 125.52 1240 438 437 1 130.00 167.36 1240 438 441 1 126.00 167.36 1085 1240 438 1 130.00 167.36 1240 1131 1130 1 130.00 167.36 1240 1131 1134 1 126.00 167.36 1085 1240 1131 1 130.00 167.36 438 1240 1131 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_25 276 277 281 2 ga_27 278 277 281 2 ga_25 276 279 280 2 ga_25 276 279 283 2 ga_27 280 279 283 2 ga_25 277 281 282 2 ga_25 277 281 285 2 ga_27 282 281 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ga_13 382 381 385 2 ga_13 381 382 383 2 ga_13 382 383 384 2 ga_13 380 384 383 2 ga_13 381 385 386 2 ga_30 381 385 387 2 ga_19 386 385 387 2 ga_33 385 387 388 2 ga_32 385 387 389 2 ga_31 388 387 389 2 ga_18 387 389 390 2 ga_13 387 389 398 2 ga_13 390 389 398 2 ga_13 389 390 391 2 ga_15 390 391 392 2 ga_15 391 392 393 2 ga_15 392 393 394 2 ga_15 393 394 395 2 ga_11 393 394 396 2 ga_11 393 394 397 2 ga_11 395 394 396 2 ga_10 395 394 397 2 ga_10 396 394 397 2 ga_10 389 398 399 2 ga_30 389 398 400 2 ga_19 399 398 400 2 ga_33 398 400 401 2 ga_32 398 400 402 2 ga_31 401 400 402 2 ga_18 400 402 403 2 ga_13 400 402 409 2 ga_13 403 402 409 2 ga_13 402 403 404 2 ga_15 403 404 405 2 ga_30 403 404 406 2 ga_19 405 404 406 2 ga_33 404 406 407 2 ga_23 404 406 408 2 ga_23 407 406 408 2 ga_24 402 409 410 2 ga_30 402 409 411 2 ga_19 410 409 411 2 ga_33 409 411 412 2 ga_32 409 411 413 2 ga_31 412 411 413 2 ga_18 411 413 414 2 ga_13 411 413 417 2 ga_13 414 413 417 2 ga_13 413 414 415 2 ga_15 413 414 416 2 ga_15 415 414 416 2 ga_15 413 417 418 2 ga_30 413 417 419 2 ga_19 418 417 419 2 ga_33 417 419 420 2 ga_32 417 419 421 2 ga_31 420 419 421 2 ga_18 419 421 422 2 ga_13 419 421 426 2 ga_13 422 421 426 2 ga_13 421 422 423 2 ga_15 422 423 424 2 ga_16 423 424 425 2 ga_4 421 426 427 2 ga_30 421 426 428 2 ga_19 427 426 428 2 ga_33 426 428 429 2 ga_32 426 428 430 2 ga_31 429 428 430 2 ga_18 428 430 431 2 ga_13 430 431 432 2 ga_30 430 431 433 2 ga_19 432 431 433 2 ga_33 431 433 434 2 ga_32 431 433 435 2 ga_31 434 433 435 2 ga_18 433 435 436 2 ga_13 433 435 445 2 ga_13 436 435 445 2 ga_13 435 436 437 2 ga_15 436 437 438 2 ga_37 436 437 439 2 ga_37 438 437 439 2 ga_7 437 438 441 2 ga_7 437 439 440 2 ga_36 437 439 443 2 ga_7 440 439 443 2 ga_36 438 441 442 2 ga_36 438 441 443 2 ga_7 442 441 443 2 ga_36 439 443 441 2 ga_7 439 443 444 2 ga_36 441 443 444 2 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_31 449 453 455 2 ga_19 454 453 455 2 ga_33 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935 937 2 ga_15 936 935 937 2 ga_15 934 938 939 2 ga_30 934 938 940 2 ga_19 939 938 940 2 ga_33 938 940 941 2 ga_32 938 940 942 2 ga_31 941 940 942 2 ga_18 940 942 943 2 ga_13 940 942 946 2 ga_13 943 942 946 2 ga_13 942 943 944 2 ga_13 943 944 945 2 ga_12 942 946 947 2 ga_30 942 946 948 2 ga_19 947 946 948 2 ga_33 946 948 949 2 ga_32 946 948 950 2 ga_31 949 948 950 2 ga_18 948 950 951 2 ga_13 948 950 959 2 ga_13 951 950 959 2 ga_13 950 951 952 2 ga_15 951 952 953 2 ga_15 952 953 954 2 ga_15 953 954 955 2 ga_15 954 955 956 2 ga_11 954 955 957 2 ga_11 954 955 958 2 ga_11 956 955 957 2 ga_10 956 955 958 2 ga_10 957 955 958 2 ga_10 950 959 960 2 ga_30 950 959 961 2 ga_19 960 959 961 2 ga_33 959 961 962 2 ga_32 959 961 963 2 ga_31 962 961 963 2 ga_18 961 963 964 2 ga_13 961 963 968 2 ga_13 964 963 968 2 ga_13 963 964 965 2 ga_15 964 965 966 2 ga_15 964 965 967 2 ga_15 966 965 967 2 ga_15 963 968 969 2 ga_30 963 968 970 2 ga_19 969 968 970 2 ga_33 968 970 971 2 ga_32 968 970 972 2 ga_31 971 970 972 2 ga_18 970 972 973 2 ga_13 970 972 981 2 ga_13 973 972 981 2 ga_13 972 973 974 2 ga_15 973 974 975 2 ga_15 974 975 976 2 ga_15 975 976 977 2 ga_15 976 977 978 2 ga_11 976 977 979 2 ga_11 976 977 980 2 ga_11 978 977 979 2 ga_10 978 977 980 2 ga_10 979 977 980 2 ga_10 972 981 982 2 ga_30 972 981 983 2 ga_19 982 981 983 2 ga_33 981 983 984 2 ga_32 981 983 985 2 ga_31 984 983 985 2 ga_18 983 985 986 2 ga_13 983 985 991 2 ga_13 986 985 991 2 ga_13 985 986 987 2 ga_15 986 987 988 2 ga_15 987 988 989 2 ga_22 987 988 990 2 ga_22 989 988 990 2 ga_38 985 991 992 2 ga_30 985 991 993 2 ga_19 992 991 993 2 ga_33 991 993 994 2 ga_32 991 993 995 2 ga_31 994 993 995 2 ga_18 993 995 996 2 ga_13 995 996 997 2 ga_30 995 996 998 2 ga_19 997 996 998 2 ga_33 996 998 999 2 ga_32 996 998 1000 2 ga_31 999 998 1000 2 ga_18 998 1000 1001 2 ga_13 998 1000 1006 2 ga_13 1001 1000 1006 2 ga_13 1000 1001 1002 2 ga_15 1001 1002 1003 2 ga_15 1002 1003 1004 2 ga_22 1002 1003 1005 2 ga_22 1004 1003 1005 2 ga_38 1000 1006 1007 2 ga_30 1000 1006 1008 2 ga_19 1007 1006 1008 2 ga_33 1006 1008 1009 2 ga_32 1006 1008 1010 2 ga_31 1009 1008 1010 2 ga_18 1008 1010 1011 2 ga_13 1008 1010 1018 2 ga_13 1011 1010 1018 2 ga_13 1010 1011 1012 2 ga_15 1011 1012 1013 2 ga_15 1012 1013 1014 2 ga_30 1012 1013 1015 2 ga_19 1014 1013 1015 2 ga_33 1013 1015 1016 2 ga_23 1013 1015 1017 2 ga_23 1016 1015 1017 2 ga_24 1010 1018 1019 2 ga_30 1010 1018 1020 2 ga_19 1019 1018 1020 2 ga_33 1018 1020 1021 2 ga_32 1018 1020 1022 2 ga_31 1021 1020 1022 2 ga_18 1020 1022 1023 2 ga_13 1020 1022 1036 2 ga_13 1023 1022 1036 2 ga_13 1022 1023 1024 2 ga_15 1023 1024 1025 2 ga_27 1023 1024 1027 2 ga_27 1025 1024 1027 2 ga_27 1024 1025 1026 2 ga_25 1024 1025 1029 2 ga_27 1026 1025 1029 2 ga_25 1024 1027 1028 2 ga_25 1024 1027 1031 2 ga_27 1028 1027 1031 2 ga_25 1025 1029 1030 2 ga_25 1025 1029 1033 2 ga_27 1030 1029 1033 2 ga_25 1027 1031 1032 2 ga_25 1027 1031 1033 2 ga_27 1032 1031 1033 2 ga_25 1029 1033 1031 2 ga_27 1029 1033 1034 2 ga_27 1031 1033 1034 2 ga_27 1033 1034 1035 2 ga_12 1022 1036 1037 2 ga_30 1022 1036 1038 2 ga_19 1037 1036 1038 2 ga_33 1036 1038 1039 2 ga_32 1036 1038 1040 2 ga_31 1039 1038 1040 2 ga_18 1038 1040 1041 2 ga_13 1038 1040 1045 2 ga_13 1041 1040 1045 2 ga_13 1040 1041 1042 2 ga_15 1041 1042 1043 2 ga_16 1042 1043 1044 2 ga_4 1040 1045 1046 2 ga_30 1040 1045 1047 2 ga_19 1046 1045 1047 2 ga_33 1045 1047 1048 2 ga_32 1045 1047 1049 2 ga_31 1048 1047 1049 2 ga_18 1047 1049 1050 2 ga_13 1047 1049 1062 2 ga_13 1050 1049 1062 2 ga_13 1049 1050 1051 2 ga_15 1050 1051 1052 2 ga_27 1050 1051 1054 2 ga_27 1052 1051 1054 2 ga_27 1051 1052 1053 2 ga_25 1051 1052 1056 2 ga_27 1053 1052 1056 2 ga_25 1051 1054 1055 2 ga_25 1051 1054 1058 2 ga_27 1055 1054 1058 2 ga_25 1052 1056 1057 2 ga_25 1052 1056 1060 2 ga_27 1057 1056 1060 2 ga_25 1054 1058 1059 2 ga_25 1054 1058 1060 2 ga_27 1059 1058 1060 2 ga_25 1056 1060 1058 2 ga_27 1056 1060 1061 2 ga_25 1058 1060 1061 2 ga_25 1049 1062 1063 2 ga_30 1049 1062 1064 2 ga_19 1063 1062 1064 2 ga_33 1062 1064 1065 2 ga_32 1062 1064 1066 2 ga_31 1065 1064 1066 2 ga_18 1064 1066 1067 2 ga_13 1064 1066 1079 2 ga_13 1067 1066 1079 2 ga_13 1066 1067 1068 2 ga_15 1067 1068 1069 2 ga_27 1067 1068 1071 2 ga_27 1069 1068 1071 2 ga_27 1068 1069 1070 2 ga_25 1068 1069 1073 2 ga_27 1070 1069 1073 2 ga_25 1068 1071 1072 2 ga_25 1068 1071 1075 2 ga_27 1072 1071 1075 2 ga_25 1069 1073 1074 2 ga_25 1069 1073 1077 2 ga_27 1074 1073 1077 2 ga_25 1071 1075 1076 2 ga_25 1071 1075 1077 2 ga_27 1076 1075 1077 2 ga_25 1073 1077 1075 2 ga_27 1073 1077 1078 2 ga_25 1075 1077 1078 2 ga_25 1066 1079 1080 2 ga_30 1066 1079 1081 2 ga_19 1080 1079 1081 2 ga_33 1079 1081 1082 2 ga_32 1079 1081 1083 2 ga_31 1082 1081 1083 2 ga_18 1081 1083 1084 2 ga_13 1081 1083 1086 2 ga_13 1084 1083 1086 2 ga_13 1083 1084 1085 2 ga_16 1083 1086 1087 2 ga_30 1083 1086 1088 2 ga_19 1087 1086 1088 2 ga_33 1086 1088 1089 2 ga_32 1086 1088 1090 2 ga_31 1089 1088 1090 2 ga_18 1088 1090 1091 2 ga_13 1088 1090 1095 2 ga_13 1091 1090 1095 2 ga_13 1090 1091 1092 2 ga_13 1090 1091 1094 2 ga_15 1092 1091 1094 2 ga_15 1091 1092 1093 2 ga_12 1090 1095 1096 2 ga_30 1090 1095 1097 2 ga_19 1096 1095 1097 2 ga_33 1095 1097 1098 2 ga_32 1095 1097 1099 2 ga_31 1098 1097 1099 2 ga_18 1097 1099 1100 2 ga_13 1097 1099 1112 2 ga_13 1100 1099 1112 2 ga_13 1099 1100 1101 2 ga_15 1100 1101 1102 2 ga_27 1100 1101 1104 2 ga_27 1102 1101 1104 2 ga_27 1101 1102 1103 2 ga_25 1101 1102 1106 2 ga_27 1103 1102 1106 2 ga_25 1101 1104 1105 2 ga_25 1101 1104 1108 2 ga_27 1105 1104 1108 2 ga_25 1102 1106 1107 2 ga_25 1102 1106 1110 2 ga_27 1107 1106 1110 2 ga_25 1104 1108 1109 2 ga_25 1104 1108 1110 2 ga_27 1109 1108 1110 2 ga_25 1106 1110 1108 2 ga_27 1106 1110 1111 2 ga_25 1108 1110 1111 2 ga_25 1099 1112 1113 2 ga_30 1099 1112 1114 2 ga_19 1113 1112 1114 2 ga_33 1112 1114 1115 2 ga_31 1112 1114 1118 2 ga_31 1115 1114 1118 2 ga_21 1114 1115 1116 2 ga_13 1114 1115 1119 2 ga_13 1116 1115 1119 2 ga_13 1115 1116 1117 2 ga_13 1116 1117 1118 2 ga_13 1114 1118 1117 2 ga_13 1115 1119 1120 2 ga_30 1115 1119 1121 2 ga_19 1120 1119 1121 2 ga_33 1119 1121 1122 2 ga_32 1119 1121 1123 2 ga_31 1122 1121 1123 2 ga_18 1121 1123 1124 2 ga_13 1123 1124 1125 2 ga_30 1123 1124 1126 2 ga_19 1125 1124 1126 2 ga_33 1124 1126 1127 2 ga_32 1124 1126 1128 2 ga_31 1127 1126 1128 2 ga_18 1126 1128 1129 2 ga_13 1126 1128 1138 2 ga_13 1129 1128 1138 2 ga_13 1128 1129 1130 2 ga_15 1129 1130 1131 2 ga_37 1129 1130 1132 2 ga_37 1131 1130 1132 2 ga_7 1130 1131 1134 2 ga_7 1130 1132 1133 2 ga_36 1130 1132 1136 2 ga_7 1133 1132 1136 2 ga_36 1131 1134 1135 2 ga_36 1131 1134 1136 2 ga_7 1135 1134 1136 2 ga_36 1132 1136 1134 2 ga_7 1132 1136 1137 2 ga_36 1134 1136 1137 2 ga_36 1128 1138 1139 2 ga_30 1128 1138 1140 2 ga_19 1139 1138 1140 2 ga_33 1138 1140 1141 2 ga_32 1138 1140 1142 2 ga_31 1141 1140 1142 2 ga_18 1140 1142 1143 2 ga_13 1140 1142 1146 2 ga_13 1143 1142 1146 2 ga_13 1142 1143 1144 2 ga_13 1143 1144 1145 2 ga_12 1142 1146 1147 2 ga_30 1142 1146 1148 2 ga_19 1147 1146 1148 2 ga_33 1146 1148 1149 2 ga_32 1146 1148 1150 2 ga_31 1149 1148 1150 2 ga_18 1148 1150 1151 2 ga_13 1148 1150 1152 2 ga_13 1151 1150 1152 2 ga_13 1150 1152 1153 2 ga_30 1150 1152 1154 2 ga_19 1153 1152 1154 2 ga_33 1152 1154 1155 2 ga_32 1152 1154 1156 2 ga_31 1155 1154 1156 2 ga_18 1154 1156 1157 2 ga_13 1154 1156 1161 2 ga_13 1157 1156 1161 2 ga_13 1156 1157 1158 2 ga_15 1157 1158 1159 2 ga_15 1157 1158 1160 2 ga_15 1159 1158 1160 2 ga_15 1156 1161 1162 2 ga_30 1156 1161 1163 2 ga_19 1162 1161 1163 2 ga_33 1161 1163 1164 2 ga_32 1161 1163 1165 2 ga_31 1164 1163 1165 2 ga_18 1163 1165 1166 2 ga_13 1163 1165 1170 2 ga_13 1166 1165 1170 2 ga_13 1165 1166 1167 2 ga_15 1166 1167 1168 2 ga_16 1167 1168 1169 2 ga_4 1165 1170 1171 2 ga_30 1165 1170 1172 2 ga_19 1171 1170 1172 2 ga_33 1170 1172 1173 2 ga_32 1170 1172 1174 2 ga_31 1173 1172 1174 2 ga_18 1172 1174 1175 2 ga_13 1172 1174 1183 2 ga_13 1175 1174 1183 2 ga_13 1174 1175 1176 2 ga_15 1175 1176 1177 2 ga_15 1176 1177 1178 2 ga_15 1177 1178 1179 2 ga_15 1178 1179 1180 2 ga_11 1178 1179 1181 2 ga_11 1178 1179 1182 2 ga_11 1180 1179 1181 2 ga_10 1180 1179 1182 2 ga_10 1181 1179 1182 2 ga_10 1174 1183 1184 2 ga_30 1174 1183 1185 2 ga_19 1184 1183 1185 2 ga_33 1183 1185 1186 2 ga_32 1183 1185 1187 2 ga_31 1186 1185 1187 2 ga_18 1185 1187 1188 2 ga_13 1187 1188 1189 2 ga_30 1187 1188 1190 2 ga_19 1189 1188 1190 2 ga_33 1188 1190 1191 2 ga_32 1188 1190 1192 2 ga_31 1191 1190 1192 2 ga_18 1190 1192 1193 2 ga_13 1190 1192 1197 2 ga_13 1193 1192 1197 2 ga_13 1192 1193 1194 2 ga_13 1192 1193 1196 2 ga_15 1194 1193 1196 2 ga_15 1193 1194 1195 2 ga_12 1192 1197 1198 2 ga_30 1192 1197 1199 2 ga_19 1198 1197 1199 2 ga_33 1197 1199 1200 2 ga_32 1197 1199 1201 2 ga_31 1200 1199 1201 2 ga_18 1199 1201 1202 2 ga_13 1199 1201 1206 2 ga_13 1202 1201 1206 2 ga_13 1201 1202 1203 2 ga_15 1202 1203 1204 2 ga_15 1202 1203 1205 2 ga_15 1204 1203 1205 2 ga_15 1201 1206 1207 2 ga_30 1201 1206 1208 2 ga_19 1207 1206 1208 2 ga_33 1206 1208 1209 2 ga_32 1206 1208 1210 2 ga_31 1209 1208 1210 2 ga_18 1208 1210 1211 2 ga_13 1208 1210 1215 2 ga_13 1211 1210 1215 2 ga_13 1210 1211 1212 2 ga_13 1210 1211 1214 2 ga_15 1212 1211 1214 2 ga_15 1211 1212 1213 2 ga_12 1210 1215 1216 2 ga_30 1210 1215 1217 2 ga_19 1216 1215 1217 2 ga_33 1215 1217 1218 2 ga_32 1215 1217 1219 2 ga_31 1218 1217 1219 2 ga_18 1217 1219 1220 2 ga_13 1217 1219 1224 2 ga_13 1220 1219 1224 2 ga_13 1219 1220 1221 2 ga_15 1220 1221 1222 2 ga_15 1220 1221 1223 2 ga_15 1222 1221 1223 2 ga_15 1219 1224 1225 2 ga_30 1219 1224 1226 2 ga_19 1225 1224 1226 2 ga_33 1224 1226 1227 2 ga_32 1224 1226 1228 2 ga_31 1227 1226 1228 2 ga_18 1226 1228 1229 2 ga_13 1226 1228 1237 2 ga_13 1229 1228 1237 2 ga_13 1228 1229 1230 2 ga_15 1229 1230 1231 2 ga_15 1230 1231 1232 2 ga_15 1231 1232 1233 2 ga_15 1232 1233 1234 2 ga_11 1232 1233 1235 2 ga_11 1232 1233 1236 2 ga_11 1234 1233 1235 2 ga_10 1234 1233 1236 2 ga_10 1235 1233 1236 2 ga_10 1228 1237 1238 2 ga_22 1228 1237 1239 2 ga_22 1238 1237 1239 2 ga_38 [ dihedrals ] 447 449 450 451 1 gd_34 449 450 451 452 1 gd_23 781 784 788 1241 1 180 5.90 1 782 786 788 1241 1 180 5.90 1 785 784 788 1241 1 180 22.0 2 787 786 788 1241 1 180 22.0 2 1241 1242 1243 1244 1 180 5.90 1 1241 1242 1243 1253 1 0 5.06 -2 1241 1242 1250 1248 1 180 5.90 1 1241 1242 1250 1251 1 180 22.0 2 1241 1252 1253 1243 1 0 5.06 -2 1241 1252 1253 1254 1 180 5.90 1 1241 1252 1260 1258 1 180 5.90 1 1241 1252 1260 1261 1 180 22.0 2 1241 1262 1263 1264 1 180 5.90 1 1241 1262 1263 1273 1 0 5.06 -2 1241 1262 1270 1268 1 180 5.90 1 1241 1262 1270 1271 1 180 22.0 2 1241 1272 1273 1263 1 0 5.06 -2 1241 1272 1273 1274 1 180 5.90 1 1241 1272 1280 1278 1 180 5.90 1 1241 1272 1280 1281 1 180 22.0 2 1241 1286 1287 1284 1 180 5.90 1 1241 1286 1287 1288 1 180 22.0 2 1241 1286 1289 1282 1 180 5.90 1 1241 1286 1289 1290 1 180 22.0 2 1242 1241 1252 1253 1 180 1.05 4 1242 1241 1252 1260 1 180 1.05 4 1243 1242 1241 1252 1 180 1.05 4 1250 1242 1241 1252 1 180 1.05 4 1262 1241 1272 1273 1 180 1.05 4 1262 1241 1272 1280 1 180 1.05 4 1263 1262 1241 1272 1 180 1.05 4 1270 1262 1241 1272 1 180 1.05 4 1250 1248 1246 1244 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- 1250 1248 1246 1247 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- 1250 1242 1243 1244 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C1- N1- C5- 1250 1242 1243 1253 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C1- N1- C5- 1248 1250 1242 1243 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; C2- C1- N1- 1248 1246 1244 1243 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- 1248 1246 1244 1245 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- 1246 1244 1243 1253 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- 1246 1244 1243 1242 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- 1244 1246 1248 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584 589 591 593 1 gd_14 589 591 593 594 1 gd_39 591 593 594 596 1 gd_40 593 594 596 598 1 gd_14 594 596 598 603 1 gd_39 596 598 599 600 1 gd_34 596 598 603 605 1 gd_40 598 599 600 601 1 gd_34 599 600 601 602 1 gd_26 598 603 605 607 1 gd_14 603 605 607 609 1 gd_39 605 607 609 611 1 gd_40 607 609 611 613 1 gd_14 609 611 613 617 1 gd_39 611 613 614 615 1 gd_34 611 613 617 619 1 gd_40 613 614 615 616 1 gd_23 613 617 619 621 1 gd_14 617 619 621 622 1 gd_39 619 621 622 624 1 gd_40 621 622 624 626 1 gd_14 622 624 626 631 1 gd_39 624 626 627 628 1 gd_34 624 626 631 633 1 gd_40 626 627 628 629 1 gd_34 626 631 633 635 1 gd_14 631 633 635 640 1 gd_39 633 635 636 637 1 gd_34 633 635 640 642 1 gd_40 635 636 637 638 1 gd_40 635 640 642 644 1 gd_14 640 642 644 653 1 gd_39 642 644 645 646 1 gd_34 642 644 653 655 1 gd_40 644 645 646 647 1 gd_34 645 646 647 648 1 gd_34 646 647 648 649 1 gd_34 647 648 649 650 1 gd_29 644 653 655 657 1 gd_14 653 655 657 662 1 gd_39 655 657 658 659 1 gd_34 655 657 662 664 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733 734 1 gd_23 731 735 737 739 1 gd_14 735 737 739 752 1 gd_39 737 739 740 741 1 gd_34 737 739 752 754 1 gd_40 739 740 741 742 1 gd_34 740 741 742 743 1 gd_34 741 742 743 745 1 gd_39 742 743 745 746 1 gd_14 743 745 746 747 1 gd_14 743 745 749 750 1 gd_14 739 752 754 756 1 gd_14 752 754 756 760 1 gd_39 754 756 757 758 1 gd_34 754 756 760 762 1 gd_40 756 760 762 764 1 gd_14 760 762 764 769 1 gd_39 762 764 765 766 1 gd_34 762 764 769 771 1 gd_40 764 765 766 768 1 gd_34 764 769 771 773 1 gd_14 769 771 773 775 1 gd_39 771 773 775 777 1 gd_40 773 775 777 779 1 gd_14 775 777 779 789 1 gd_39 777 779 780 781 1 gd_34 777 779 789 791 1 gd_40 779 780 781 782 1 gd_40 779 789 791 793 1 gd_14 789 791 793 798 1 gd_39 791 793 794 795 1 gd_34 791 793 798 800 1 gd_40 793 794 795 796 1 gd_23 793 798 800 802 1 gd_14 798 800 802 811 1 gd_39 800 802 803 804 1 gd_34 800 802 811 813 1 gd_40 802 803 804 805 1 gd_34 803 804 805 806 1 gd_34 804 805 806 807 1 gd_34 805 806 807 808 1 gd_29 802 811 813 815 1 gd_14 811 813 815 820 1 gd_39 813 815 816 817 1 gd_34 813 815 820 822 1 gd_40 815 816 817 818 1 gd_34 815 820 822 824 1 gd_14 820 822 824 829 1 gd_39 822 824 825 826 1 gd_34 822 824 829 831 1 gd_40 824 825 826 828 1 gd_34 824 829 831 833 1 gd_14 829 831 833 834 1 gd_39 831 833 834 836 1 gd_40 833 834 836 838 1 gd_14 834 836 838 842 1 gd_39 836 838 839 840 1 gd_34 836 838 842 844 1 gd_40 838 839 840 841 1 gd_23 838 842 844 846 1 gd_14 842 844 846 847 1 gd_39 844 846 847 849 1 gd_40 846 847 849 851 1 gd_14 847 849 851 857 1 gd_39 849 851 852 853 1 gd_34 849 851 857 859 1 gd_40 851 852 853 854 1 gd_34 852 853 854 856 1 gd_40 851 857 859 861 1 gd_14 857 859 861 870 1 gd_39 859 861 862 863 1 gd_34 859 861 870 872 1 gd_40 861 862 863 864 1 gd_34 862 863 864 865 1 gd_34 863 864 865 866 1 gd_34 864 865 866 867 1 gd_29 861 870 872 874 1 gd_14 870 872 874 879 1 gd_39 872 874 875 876 1 gd_34 872 874 879 881 1 gd_40 874 875 876 877 1 gd_40 874 879 881 883 1 gd_14 879 881 883 887 1 gd_39 881 883 884 885 1 gd_34 881 883 887 889 1 gd_40 883 884 885 886 1 gd_23 883 887 889 891 1 gd_14 887 889 891 895 1 gd_39 889 891 892 893 1 gd_34 889 891 895 897 1 gd_40 891 895 897 899 1 gd_14 895 897 899 904 1 gd_39 897 899 900 901 1 gd_34 897 899 904 906 1 gd_40 899 900 901 902 1 gd_23 899 904 906 908 1 gd_14 904 906 908 921 1 gd_39 906 908 909 910 1 gd_34 906 908 921 923 1 gd_40 908 909 910 911 1 gd_40 908 921 923 925 1 gd_14 921 923 925 930 1 gd_39 923 925 926 927 1 gd_34 923 925 930 932 1 gd_40 925 926 927 928 1 gd_40 925 930 932 934 1 gd_14 930 932 934 938 1 gd_39 932 934 935 936 1 gd_34 932 934 938 940 1 gd_40 934 938 940 942 1 gd_14 938 940 942 946 1 gd_39 940 942 943 944 1 gd_34 940 942 946 948 1 gd_40 942 943 944 945 1 gd_23 942 946 948 950 1 gd_14 946 948 950 959 1 gd_39 948 950 951 952 1 gd_34 948 950 959 961 1 gd_40 950 951 952 953 1 gd_34 951 952 953 954 1 gd_34 952 953 954 955 1 gd_34 953 954 955 956 1 gd_29 950 959 961 963 1 gd_14 959 961 963 968 1 gd_39 961 963 964 965 1 gd_34 961 963 968 970 1 gd_40 963 964 965 966 1 gd_34 963 968 970 972 1 gd_14 968 970 972 981 1 gd_39 970 972 973 974 1 gd_34 970 972 981 983 1 gd_40 972 973 974 975 1 gd_34 973 974 975 976 1 gd_34 974 975 976 977 1 gd_34 975 976 977 978 1 gd_29 972 981 983 985 1 gd_14 981 983 985 991 1 gd_39 983 985 986 987 1 gd_34 983 985 991 993 1 gd_40 985 986 987 988 1 gd_34 986 987 988 990 1 gd_40 985 991 993 995 1 gd_14 991 993 995 996 1 gd_39 993 995 996 998 1 gd_40 995 996 998 1000 1 gd_14 996 998 1000 1006 1 gd_39 998 1000 1001 1002 1 gd_34 998 1000 1006 1008 1 gd_40 1000 1001 1002 1003 1 gd_34 1001 1002 1003 1005 1 gd_40 1000 1006 1008 1010 1 gd_14 1006 1008 1010 1018 1 gd_39 1008 1010 1011 1012 1 gd_34 1008 1010 1018 1020 1 gd_40 1010 1011 1012 1013 1 gd_34 1011 1012 1013 1015 1 gd_40 1012 1013 1015 1016 1 gd_14 1010 1018 1020 1022 1 gd_14 1018 1020 1022 1036 1 gd_39 1020 1022 1023 1024 1 gd_34 1020 1022 1036 1038 1 gd_40 1022 1023 1024 1025 1 gd_40 1029 1033 1034 1035 1 gd_11 1022 1036 1038 1040 1 gd_14 1036 1038 1040 1045 1 gd_39 1038 1040 1041 1042 1 gd_34 1038 1040 1045 1047 1 gd_40 1040 1041 1042 1043 1 gd_34 1041 1042 1043 1044 1 gd_26 1040 1045 1047 1049 1 gd_14 1045 1047 1049 1062 1 gd_39 1047 1049 1050 1051 1 gd_34 1047 1049 1062 1064 1 gd_40 1049 1050 1051 1052 1 gd_40 1049 1062 1064 1066 1 gd_14 1062 1064 1066 1079 1 gd_39 1064 1066 1067 1068 1 gd_34 1064 1066 1079 1081 1 gd_40 1066 1067 1068 1069 1 gd_40 1066 1079 1081 1083 1 gd_14 1079 1081 1083 1086 1 gd_39 1081 1083 1084 1085 1 gd_34 1081 1083 1086 1088 1 gd_40 1083 1086 1088 1090 1 gd_14 1086 1088 1090 1095 1 gd_39 1088 1090 1091 1092 1 gd_34 1088 1090 1095 1097 1 gd_40 1090 1091 1092 1093 1 gd_23 1090 1095 1097 1099 1 gd_14 1095 1097 1099 1112 1 gd_39 1097 1099 1100 1101 1 gd_34 1097 1099 1112 1114 1 gd_40 1099 1100 1101 1102 1 gd_40 1099 1112 1114 1115 1 gd_14 1112 1114 1115 1119 1 gd_39 1115 1114 1118 1117 1 gd_39 1114 1115 1116 1117 1 gd_34 1114 1115 1119 1121 1 gd_40 1115 1116 1117 1118 1 gd_34 1116 1117 1118 1114 1 gd_34 1115 1119 1121 1123 1 gd_14 1119 1121 1123 1124 1 gd_39 1121 1123 1124 1126 1 gd_40 1123 1124 1126 1128 1 gd_14 1124 1126 1128 1138 1 gd_39 1126 1128 1129 1130 1 gd_34 1126 1128 1138 1140 1 gd_40 1128 1129 1130 1131 1 gd_40 1128 1138 1140 1142 1 gd_14 1138 1140 1142 1146 1 gd_39 1140 1142 1143 1144 1 gd_34 1140 1142 1146 1148 1 gd_40 1142 1143 1144 1145 1 gd_23 1142 1146 1148 1150 1 gd_14 1146 1148 1150 1152 1 gd_39 1148 1150 1152 1154 1 gd_40 1150 1152 1154 1156 1 gd_14 1152 1154 1156 1161 1 gd_39 1154 1156 1157 1158 1 gd_34 1154 1156 1161 1163 1 gd_40 1156 1157 1158 1159 1 gd_34 1156 1161 1163 1165 1 gd_14 1161 1163 1165 1170 1 gd_39 1163 1165 1166 1167 1 gd_34 1163 1165 1170 1172 1 gd_40 1165 1166 1167 1168 1 gd_34 1166 1167 1168 1169 1 gd_26 1165 1170 1172 1174 1 gd_14 1170 1172 1174 1183 1 gd_39 1172 1174 1175 1176 1 gd_34 1172 1174 1183 1185 1 gd_40 1174 1175 1176 1177 1 gd_34 1175 1176 1177 1178 1 gd_34 1176 1177 1178 1179 1 gd_34 1177 1178 1179 1180 1 gd_29 1174 1183 1185 1187 1 gd_14 1183 1185 1187 1188 1 gd_39 1185 1187 1188 1190 1 gd_40 1187 1188 1190 1192 1 gd_14 1188 1190 1192 1197 1 gd_39 1190 1192 1193 1194 1 gd_34 1190 1192 1197 1199 1 gd_40 1192 1193 1194 1195 1 gd_23 1192 1197 1199 1201 1 gd_14 1197 1199 1201 1206 1 gd_39 1199 1201 1202 1203 1 gd_34 1199 1201 1206 1208 1 gd_40 1201 1202 1203 1204 1 gd_34 1201 1206 1208 1210 1 gd_14 1206 1208 1210 1215 1 gd_39 1208 1210 1211 1212 1 gd_34 1208 1210 1215 1217 1 gd_40 1210 1211 1212 1213 1 gd_23 1210 1215 1217 1219 1 gd_14 1215 1217 1219 1224 1 gd_39 1217 1219 1220 1221 1 gd_34 1217 1219 1224 1226 1 gd_40 1219 1220 1221 1222 1 gd_34 1219 1224 1226 1228 1 gd_14 1224 1226 1228 1237 1 gd_39 1226 1228 1229 1230 1 gd_34 1226 1228 1237 1239 1 gd_40 1228 1229 1230 1231 1 gd_34 1229 1230 1231 1232 1 gd_34 1230 1231 1232 1233 1 gd_34 1231 1232 1233 1234 1 gd_29 [ dihedrals ] 449 447 453 450 2 gi_2 438 437 441 1240 2 0.00 3.7656 1131 1130 1134 1240 2 0.00 3.7656 1240 1085 438 1131 2 0.00 29.2880 1240 438 1085 1131 2 0.00 29.2880 1240 438 1131 1085 2 0.00 29.2880 781 782 786 788 2 gi_1 781 784 788 786 2 gi_1 782 781 784 788 2 gi_1 782 781 786 783 2 gi_1 782 786 788 784 2 gi_1 784 781 782 786 2 gi_1 784 781 788 785 2 gi_1 786 782 788 787 2 gi_1 1250 1246 1248 1249 1 180.00 4.60240 2 ; C1- C3- C2- H2 1248 1244 1246 1247 1 180.00 4.60240 2 ; C2- C4- C3- H3 1246 1243 1244 1245 1 180.00 4.60240 2 ; C3- C5- C4- H4 1244 1253 1243 1242 1 180.00 4.60240 2 ; C4- C6- C5- N1 1254 1243 1253 1252 1 180.00 4.60240 2 ; C7- C5- C6- N2 1254 1258 1256 1257 1 180.00 4.60240 2 ; C7- C10- C8- H6 1256 1253 1254 1255 1 180.00 4.60240 2 ; C8- C6- C7- H5 1256 1260 1258 1259 1 180.00 4.60240 2 ; C8- C9- C10- H8 1258 1261 1260 1252 1 180.00 4.60240 2 ; C10- H7- C9- N2 1242 1250 1251 1248 1 180.00 4.60240 2 ; N1- C1- H1- C2 1270 1266 1268 1269 1 180.00 4.60240 2 ; C1- C3- C2- H2 1268 1264 1266 1267 1 180.00 4.60240 2 ; C2- C4- C3- H3 1266 1263 1264 1265 1 180.00 4.60240 2 ; C3- C5- C4- H4 1264 1273 1263 1262 1 180.00 4.60240 2 ; C4- C6- C5- N1 1274 1263 1273 1272 1 180.00 4.60240 2 ; C7- C5- C6- N2 1274 1278 1276 1277 1 180.00 4.60240 2 ; C7- C10- C8- H6 1276 1273 1274 1275 1 180.00 4.60240 2 ; C8- C6- C7- H5 1276 1280 1278 1279 1 180.00 4.60240 2 ; C8- C9- C10- H8 1278 1281 1280 1272 1 180.00 4.60240 2 ; C10- H7- C9- N2 1262 1270 1271 1268 1 180.00 4.60240 2 ; N1- C1- H1- C2 1284 1289 1282 1283 1 180.00 4.60240 2 ; C1- C3- N1- H1 1284 1288 1287 1286 1 180.00 4.60240 2 ; C1- H3- C2- N2 1282 1284 1285 1287 1 180.00 4.60240 2 ; N1- C1- H2- C2 1290 1282 1289 1286 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_1 453 449 455 454 2 gi_1 455 453 457 456 2 gi_1 457 455 474 458 2 gi_2 458 462 460 459 2 gi_1 459 466 465 462 2 gi_1 459 462 465 463 2 gi_1 459 460 463 465 2 gi_1 460 459 463 461 2 gi_1 460 463 465 462 2 gi_1 460 459 462 465 2 gi_1 462 459 460 463 2 gi_1 462 465 468 472 2 gi_1 462 466 470 472 2 gi_1 463 460 465 464 2 gi_1 463 468 462 465 2 gi_1 465 462 466 470 2 gi_1 465 468 472 470 2 gi_1 466 462 470 467 2 gi_1 466 462 465 468 2 gi_1 466 470 472 468 2 gi_1 468 465 472 469 2 gi_1 470 466 472 471 2 gi_1 472 468 470 473 2 gi_1 474 457 476 475 2 gi_1 476 474 478 477 2 gi_1 478 476 482 479 2 gi_2 478 480 481 479 2 gi_2 482 478 484 483 2 gi_1 484 482 486 485 2 gi_1 486 484 491 487 2 gi_2 487 489 490 488 2 gi_2 491 486 493 492 2 gi_1 493 491 495 494 2 gi_1 495 493 499 496 2 gi_2 499 495 501 500 2 gi_1 501 499 503 502 2 gi_1 503 501 508 504 2 gi_2 503 507 505 504 2 gi_2 508 503 510 509 2 gi_1 510 508 512 511 2 gi_1 512 510 514 513 2 gi_2 514 512 516 515 2 gi_1 516 514 518 517 2 gi_1 518 516 520 519 2 gi_2 520 518 522 521 2 gi_1 522 520 524 523 2 gi_1 524 522 529 525 2 gi_2 525 528 527 526 2 gi_1 529 524 531 530 2 gi_1 531 529 533 532 2 gi_1 533 531 538 534 2 gi_2 538 533 540 539 2 gi_1 540 538 542 541 2 gi_1 542 540 550 543 2 gi_2 544 547 546 545 2 gi_1 545 549 548 547 2 gi_1 550 542 552 551 2 gi_1 552 550 554 553 2 gi_1 555 554 557 556 2 gi_1 557 555 559 558 2 gi_1 559 557 563 560 2 gi_2 559 561 562 560 2 gi_2 563 559 565 564 2 gi_1 565 563 567 566 2 gi_1 567 565 571 568 2 gi_2 567 569 570 568 2 gi_2 571 567 573 572 2 gi_1 573 571 575 574 2 gi_1 575 573 580 576 2 gi_2 575 579 577 576 2 gi_2 580 575 582 581 2 gi_1 582 580 584 583 2 gi_1 584 582 589 585 2 gi_2 585 588 587 586 2 gi_1 589 584 591 590 2 gi_1 591 589 593 592 2 gi_1 594 593 596 595 2 gi_1 596 594 598 597 2 gi_1 598 596 603 599 2 gi_2 603 598 605 604 2 gi_1 605 603 607 606 2 gi_1 607 605 609 608 2 gi_2 609 607 611 610 2 gi_1 611 609 613 612 2 gi_1 613 611 617 614 2 gi_2 617 613 619 618 2 gi_1 619 617 621 620 2 gi_1 622 621 624 623 2 gi_1 624 622 626 625 2 gi_1 626 624 631 627 2 gi_2 627 629 630 628 2 gi_2 631 626 633 632 2 gi_1 633 631 635 634 2 gi_1 635 633 640 636 2 gi_2 636 639 638 637 2 gi_1 640 635 642 641 2 gi_1 642 640 644 643 2 gi_1 644 642 653 645 2 gi_2 653 644 655 654 2 gi_1 655 653 657 656 2 gi_1 657 655 662 658 2 gi_2 658 661 660 659 2 gi_1 662 657 664 663 2 gi_1 664 662 666 665 2 gi_1 666 664 680 667 2 gi_2 667 671 669 668 2 gi_1 668 669 673 677 2 gi_1 668 671 675 677 2 gi_1 669 668 673 670 2 gi_1 669 668 671 675 2 gi_1 669 673 677 675 2 gi_1 671 668 675 672 2 gi_1 671 668 669 673 2 gi_1 671 675 677 673 2 gi_1 673 677 669 674 2 gi_1 675 677 671 676 2 gi_1 677 673 675 678 2 gi_1 680 666 682 681 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1056 1060 1052 1057 2 gi_1 1058 1060 1054 1059 2 gi_1 1060 1056 1058 1061 2 gi_1 1062 1049 1064 1063 2 gi_1 1064 1062 1066 1065 2 gi_1 1066 1064 1079 1067 2 gi_2 1067 1071 1069 1068 2 gi_1 1068 1069 1073 1077 2 gi_1 1068 1071 1075 1077 2 gi_1 1069 1068 1073 1070 2 gi_1 1069 1068 1071 1075 2 gi_1 1069 1073 1077 1075 2 gi_1 1071 1068 1075 1072 2 gi_1 1071 1068 1069 1073 2 gi_1 1071 1075 1077 1073 2 gi_1 1073 1077 1069 1074 2 gi_1 1075 1077 1071 1076 2 gi_1 1077 1073 1075 1078 2 gi_1 1079 1066 1081 1080 2 gi_1 1081 1079 1083 1082 2 gi_1 1083 1081 1086 1084 2 gi_2 1086 1083 1088 1087 2 gi_1 1088 1086 1090 1089 2 gi_1 1090 1088 1095 1091 2 gi_2 1090 1094 1092 1091 2 gi_2 1095 1090 1097 1096 2 gi_1 1097 1095 1099 1098 2 gi_1 1099 1097 1112 1100 2 gi_2 1100 1104 1102 1101 2 gi_1 1101 1102 1106 1110 2 gi_1 1101 1104 1108 1110 2 gi_1 1102 1101 1106 1103 2 gi_1 1102 1101 1104 1108 2 gi_1 1102 1106 1110 1108 2 gi_1 1104 1101 1108 1105 2 gi_1 1104 1101 1102 1106 2 gi_1 1104 1108 1110 1106 2 gi_1 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1185 1183 1187 1186 2 gi_1 1188 1187 1190 1189 2 gi_1 1190 1188 1192 1191 2 gi_1 1192 1190 1197 1193 2 gi_2 1192 1196 1194 1193 2 gi_2 1197 1192 1199 1198 2 gi_1 1199 1197 1201 1200 2 gi_1 1201 1199 1206 1202 2 gi_2 1202 1204 1205 1203 2 gi_2 1206 1201 1208 1207 2 gi_1 1208 1206 1210 1209 2 gi_1 1210 1208 1215 1211 2 gi_2 1210 1214 1212 1211 2 gi_2 1215 1210 1217 1216 2 gi_1 1217 1215 1219 1218 2 gi_1 1219 1217 1224 1220 2 gi_2 1220 1222 1223 1221 2 gi_2 1224 1219 1226 1225 2 gi_1 1226 1224 1228 1227 2 gi_1 1228 1226 1237 1229 2 gi_2 1237 1228 1239 1238 2 gi_1 [ dihedral_restraints ] 1 5 7 9 1 155.783356 0.0 30.5 5 7 9 11 1 -176.586334 0.0 30.5 7 9 11 17 1 -47.060863 0.0 30.5 9 11 17 19 1 144.945251 0.0 30.5 11 17 19 21 1 -178.713211 0.0 30.5 17 19 21 24 1 -91.456779 0.0 30.5 19 21 24 26 1 33.886631 0.0 30.5 21 24 26 28 1 178.058167 0.0 30.5 24 26 28 32 1 -164.679657 0.0 30.5 26 28 32 34 1 155.804565 0.0 30.5 28 32 34 36 1 179.571411 0.0 30.5 32 34 36 40 1 -139.529297 0.0 30.5 34 36 40 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176.094696 0.0 30.5 128 130 132 145 1 -98.544846 0.0 30.5 130 132 145 147 1 149.982544 0.0 30.5 132 145 147 149 1 178.927551 0.0 30.5 145 147 149 156 1 -80.240654 0.0 30.5 147 149 156 158 1 19.651045 0.0 30.5 149 156 158 160 1 179.781891 0.0 30.5 156 158 160 165 1 -170.176758 0.0 30.5 158 160 165 167 1 147.059006 0.0 30.5 160 165 167 169 1 178.771927 0.0 30.5 165 167 169 176 1 -123.087471 0.0 30.5 167 169 176 178 1 16.598438 0.0 30.5 169 176 178 180 1 178.454849 0.0 30.5 176 178 180 182 1 -156.490875 0.0 30.5 178 180 182 184 1 124.368896 0.0 30.5 180 182 184 186 1 -179.184464 0.0 30.5 182 184 186 191 1 -123.334091 0.0 30.5 184 186 191 193 1 144.094772 0.0 30.5 186 191 193 195 1 178.062683 0.0 30.5 191 193 195 200 1 -128.747314 0.0 30.5 193 195 200 202 1 133.521011 0.0 30.5 195 200 202 204 1 -178.819366 0.0 30.5 200 202 204 208 1 -104.225990 0.0 30.5 202 204 208 210 1 122.179192 0.0 30.5 204 208 210 212 1 178.382584 0.0 30.5 208 210 212 217 1 -65.353027 0.0 30.5 210 212 217 219 1 108.327797 0.0 30.5 212 217 219 221 1 179.378113 0.0 30.5 217 219 221 230 1 -42.486050 0.0 30.5 219 221 230 232 1 -33.105114 0.0 30.5 221 230 232 234 1 -179.375610 0.0 30.5 230 232 234 238 1 -80.259697 0.0 30.5 232 234 238 240 1 -16.018738 0.0 30.5 234 238 240 242 1 178.158554 0.0 30.5 238 240 242 245 1 -65.488792 0.0 30.5 240 242 245 247 1 137.466827 0.0 30.5 242 245 247 249 1 176.870270 0.0 30.5 245 247 249 258 1 -76.181183 0.0 30.5 247 249 258 260 1 -31.221443 0.0 30.5 249 258 260 262 1 -179.273285 0.0 30.5 258 260 262 270 1 -138.030960 0.0 30.5 260 262 270 272 1 169.174667 0.0 30.5 262 270 272 274 1 178.172607 0.0 30.5 270 272 274 287 1 -141.444534 0.0 30.5 272 274 287 289 1 137.399460 0.0 30.5 274 287 289 291 1 -178.810989 0.0 30.5 287 289 291 296 1 -124.263901 0.0 30.5 289 291 296 298 1 133.392654 0.0 30.5 291 296 298 300 1 177.663269 0.0 30.5 296 298 300 304 1 -109.116676 0.0 30.5 298 300 304 306 1 130.752716 0.0 30.5 300 304 306 308 1 178.976517 0.0 30.5 304 306 308 315 1 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-179.568268 0.0 30.5 617 619 621 622 1 100.199791 0.0 30.5 619 621 622 624 1 171.984360 0.0 30.5 621 622 624 626 1 178.554550 0.0 30.5 622 624 626 631 1 -74.689064 0.0 30.5 624 626 631 633 1 -38.320717 0.0 30.5 626 631 633 635 1 179.722641 0.0 30.5 631 633 635 640 1 -58.780396 0.0 30.5 633 635 640 642 1 -14.748023 0.0 30.5 635 640 642 644 1 -178.477844 0.0 30.5 640 642 644 653 1 -114.350838 0.0 30.5 642 644 653 655 1 6.704052 0.0 30.5 644 653 655 657 1 178.536499 0.0 30.5 653 655 657 662 1 70.611885 0.0 30.5 655 657 662 664 1 29.896145 0.0 30.5 657 662 664 666 1 -179.199097 0.0 30.5 662 664 666 680 1 46.246822 0.0 30.5 664 666 680 682 1 48.075905 0.0 30.5 666 680 682 684 1 -179.643417 0.0 30.5 680 682 684 689 1 -142.183624 0.0 30.5 682 684 689 691 1 129.800034 0.0 30.5 684 689 691 693 1 -179.851227 0.0 30.5 689 691 693 702 1 -67.377220 0.0 30.5 691 693 702 704 1 119.713326 0.0 30.5 693 702 704 705 1 179.483566 0.0 30.5 702 704 705 709 1 -49.286030 0.0 30.5 704 705 709 711 1 132.781281 0.0 30.5 705 709 711 713 1 178.804703 0.0 30.5 709 711 713 718 1 59.622341 0.0 30.5 711 713 718 720 1 32.719227 0.0 30.5 713 718 720 722 1 179.245789 0.0 30.5 718 720 722 727 1 -69.368530 0.0 30.5 720 722 727 729 1 113.967339 0.0 30.5 722 727 729 731 1 179.985611 0.0 30.5 727 729 731 735 1 -65.294319 0.0 30.5 729 731 735 737 1 -18.906687 0.0 30.5 731 735 737 739 1 -179.620453 0.0 30.5 735 737 739 752 1 -76.603096 0.0 30.5 737 739 752 754 1 -13.536614 0.0 30.5 739 752 754 756 1 -177.700912 0.0 30.5 752 754 756 760 1 -82.526756 0.0 30.5 754 756 760 762 1 115.126991 0.0 30.5 756 760 762 764 1 -179.080872 0.0 30.5 760 762 764 769 1 -81.279869 0.0 30.5 762 764 769 771 1 -39.083187 0.0 30.5 764 769 771 773 1 179.009476 0.0 30.5 769 771 773 775 1 -162.140030 0.0 30.5 771 773 775 777 1 152.025345 0.0 30.5 773 775 777 779 1 -178.961014 0.0 30.5 775 777 779 789 1 -161.690262 0.0 30.5 777 779 789 791 1 152.343704 0.0 30.5 779 789 791 793 1 175.480209 0.0 30.5 789 791 793 798 1 -101.070930 0.0 30.5 791 793 798 800 1 -175.037338 0.0 30.5 793 798 800 802 1 176.660370 0.0 30.5 798 800 802 811 1 -95.832802 0.0 30.5 800 802 811 813 1 179.570145 0.0 30.5 802 811 813 815 1 178.899017 0.0 30.5 811 813 815 820 1 -80.111053 0.0 30.5 813 815 820 822 1 124.391014 0.0 30.5 815 820 822 824 1 -177.495453 0.0 30.5 820 822 824 829 1 -113.420494 0.0 30.5 822 824 829 831 1 149.276047 0.0 30.5 824 829 831 833 1 178.395676 0.0 30.5 829 831 833 834 1 -110.205238 0.0 30.5 831 833 834 836 1 165.294617 0.0 30.5 833 834 836 838 1 -178.754486 0.0 30.5 834 836 838 842 1 -52.380436 0.0 30.5 836 838 842 844 1 142.941757 0.0 30.5 838 842 844 846 1 -178.942703 0.0 30.5 842 844 846 847 1 76.394753 0.0 30.5 844 846 847 849 1 0.607579 0.0 30.5 846 847 849 851 1 179.610504 0.0 30.5 847 849 851 857 1 -103.472893 0.0 30.5 849 851 857 859 1 171.402237 0.0 30.5 851 857 859 861 1 179.655777 0.0 30.5 857 859 861 870 1 -147.633270 0.0 30.5 859 861 870 872 1 152.945557 0.0 30.5 861 870 872 874 1 175.694214 0.0 30.5 870 872 874 879 1 -158.115387 0.0 30.5 872 874 879 881 1 153.500092 0.0 30.5 874 879 881 883 1 179.186508 0.0 30.5 879 881 883 887 1 -138.764938 0.0 30.5 881 883 887 889 1 148.349869 0.0 30.5 883 887 889 891 1 179.407349 0.0 30.5 887 889 891 895 1 -131.955643 0.0 30.5 889 891 895 897 1 138.817871 0.0 30.5 891 895 897 899 1 177.356705 0.0 30.5 895 897 899 904 1 -122.848549 0.0 30.5 897 899 904 906 1 138.789902 0.0 30.5 899 904 906 908 1 175.733948 0.0 30.5 904 906 908 921 1 -139.386307 0.0 30.5 906 908 921 923 1 156.379257 0.0 30.5 908 921 923 925 1 179.576981 0.0 30.5 921 923 925 930 1 -72.927269 0.0 30.5 923 925 930 932 1 130.529755 0.0 30.5 925 930 932 934 1 -179.832199 0.0 30.5 930 932 934 938 1 -63.290257 0.0 30.5 932 934 938 940 1 -16.073648 0.0 30.5 934 938 940 942 1 179.719315 0.0 30.5 938 940 942 946 1 -74.753235 0.0 30.5 940 942 946 948 1 -2.731159 0.0 30.5 942 946 948 950 1 -179.904892 0.0 30.5 946 948 950 959 1 -82.101349 0.0 30.5 948 950 959 961 1 -21.882429 0.0 30.5 950 959 961 963 1 -179.323288 0.0 30.5 959 961 963 968 1 -91.236008 0.0 30.5 961 963 968 970 1 151.566727 0.0 30.5 963 968 970 972 1 -178.989273 0.0 30.5 968 970 972 981 1 -126.379745 0.0 30.5 970 972 981 983 1 150.613358 0.0 30.5 972 981 983 985 1 179.435669 0.0 30.5 981 983 985 991 1 -69.527832 0.0 30.5 983 985 991 993 1 144.769196 0.0 30.5 985 991 993 995 1 179.131943 0.0 30.5 991 993 995 996 1 83.159935 0.0 30.5 993 995 996 998 1 -33.556190 0.0 30.5 995 996 998 1000 1 179.652878 0.0 30.5 996 998 1000 1006 1 -65.086823 0.0 30.5 998 1000 1006 1008 1 154.261368 0.0 30.5 1000 1006 1008 1010 1 -179.771622 0.0 30.5 1006 1008 1010 1018 1 -112.140495 0.0 30.5 1008 1010 1018 1020 1 112.728989 0.0 30.5 1010 1018 1020 1022 1 -179.652893 0.0 30.5 1018 1020 1022 1036 1 -101.751129 0.0 30.5 1020 1022 1036 1038 1 161.520599 0.0 30.5 1022 1036 1038 1040 1 178.776230 0.0 30.5 1036 1038 1040 1045 1 -141.754211 0.0 30.5 1038 1040 1045 1047 1 141.304276 0.0 30.5 1040 1045 1047 1049 1 175.799011 0.0 30.5 1045 1047 1049 1062 1 -111.480797 0.0 30.5 1047 1049 1062 1064 1 149.526505 0.0 30.5 1049 1062 1064 1066 1 -177.241852 0.0 30.5 1062 1064 1066 1079 1 -167.182877 0.0 30.5 1064 1066 1079 1081 1 165.371902 0.0 30.5 1066 1079 1081 1083 1 178.506561 0.0 30.5 1079 1081 1083 1086 1 -100.406013 0.0 30.5 1081 1083 1086 1088 1 138.092392 0.0 30.5 1083 1086 1088 1090 1 -179.264038 0.0 30.5 1086 1088 1090 1095 1 -106.996552 0.0 30.5 1088 1090 1095 1097 1 14.398260 0.0 30.5 1090 1095 1097 1099 1 177.154648 0.0 30.5 1095 1097 1099 1112 1 -68.139252 0.0 30.5 1097 1099 1112 1114 1 133.966599 0.0 30.5 1099 1112 1114 1115 1 -178.963593 0.0 30.5 1112 1114 1115 1119 1 -40.361256 0.0 30.5 1114 1115 1119 1121 1 119.313652 0.0 30.5 1115 1119 1121 1123 1 178.574921 0.0 30.5 1119 1121 1123 1124 1 82.770081 0.0 30.5 1121 1123 1124 1126 1 -6.257114 0.0 30.5 1123 1124 1126 1128 1 -179.501938 0.0 30.5 1124 1126 1128 1138 1 -79.533195 0.0 30.5 1126 1128 1138 1140 1 -32.880814 0.0 30.5 1128 1138 1140 1142 1 -178.643585 0.0 30.5 1138 1140 1142 1146 1 -57.576786 0.0 30.5 1140 1142 1146 1148 1 -19.532558 0.0 30.5 1142 1146 1148 1150 1 178.892776 0.0 30.5 1146 1148 1150 1152 1 -67.620834 0.0 30.5 1148 1150 1152 1154 1 -32.538929 0.0 30.5 1150 1152 1154 1156 1 -178.532867 0.0 30.5 1152 1154 1156 1161 1 -113.295959 0.0 30.5 1154 1156 1161 1163 1 -41.068256 0.0 30.5 1156 1161 1163 1165 1 -179.809464 0.0 30.5 1161 1163 1165 1170 1 -90.099678 0.0 30.5 1163 1165 1170 1172 1 82.463989 0.0 30.5 1165 1170 1172 1174 1 179.607178 0.0 30.5 1170 1172 1174 1183 1 -157.207031 0.0 30.5 1172 1174 1183 1185 1 158.881927 0.0 30.5 1174 1183 1185 1187 1 -178.624344 0.0 30.5 1183 1185 1187 1188 1 -174.546249 0.0 30.5 1185 1187 1188 1190 1 173.584824 0.0 30.5 1187 1188 1190 1192 1 -178.020111 0.0 30.5 1188 1190 1192 1197 1 -97.052612 0.0 30.5 1190 1192 1197 1199 1 150.273407 0.0 30.5 1192 1197 1199 1201 1 177.648743 0.0 30.5 1197 1199 1201 1206 1 -128.686798 0.0 30.5 1199 1201 1206 1208 1 122.212341 0.0 30.5 1201 1206 1208 1210 1 179.780838 0.0 30.5 1206 1208 1210 1215 1 -130.116714 0.0 30.5 1208 1210 1215 1217 1 140.701965 0.0 30.5 1210 1215 1217 1219 1 -178.649200 0.0 30.5 1215 1217 1219 1224 1 -90.424706 0.0 30.5 1217 1219 1224 1226 1 113.306610 0.0 30.5 1219 1224 1226 1228 1 -177.991943 0.0 30.5 1224 1226 1228 1237 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