PSF 1 !NTITLE REMARKS original generated structure x-plor psf file 921 !NATOM 1 MAIN 1 ACE CA CH3E 0.000000 15.0350 0 2 MAIN 1 ACE C C 0.450000 12.0110 0 3 MAIN 1 ACE O O -0.450000 15.9994 0 4 MAIN 2 ALA N NH1 -0.350000 14.0067 0 5 MAIN 2 ALA H H 0.250000 1.0080 0 6 MAIN 2 ALA CA CH1E 0.100000 13.0190 0 7 MAIN 2 ALA CB CH3E 0.000000 15.0350 0 8 MAIN 2 ALA C C 0.450000 12.0110 0 9 MAIN 2 ALA O O -0.450000 15.9994 0 10 MAIN 3 ALA N NH1 -0.350000 14.0067 0 11 MAIN 3 ALA H H 0.250000 1.0080 0 12 MAIN 3 ALA CA CH1E 0.100000 13.0190 0 13 MAIN 3 ALA CB CH3E 0.000000 15.0350 0 14 MAIN 3 ALA C C 0.450000 12.0110 0 15 MAIN 3 ALA O O -0.450000 15.9994 0 16 MAIN 4 ALA N NH1 -0.350000 14.0067 0 17 MAIN 4 ALA H H 0.250000 1.0080 0 18 MAIN 4 ALA CA CH1E 0.100000 13.0190 0 19 MAIN 4 ALA CB CH3E 0.000000 15.0350 0 20 MAIN 4 ALA C C 0.450000 12.0110 0 21 MAIN 4 ALA O O -0.450000 15.9994 0 22 MAIN 5 ALA N NH1 -0.350000 14.0067 0 23 MAIN 5 ALA H H 0.250000 1.0080 0 24 MAIN 5 ALA CA CH1E 0.100000 13.0190 0 25 MAIN 5 ALA CB CH3E 0.000000 15.0350 0 26 MAIN 5 ALA C C 0.450000 12.0110 0 27 MAIN 5 ALA O O -0.450000 15.9994 0 28 MAIN 6 ALA N NH1 -0.350000 14.0067 0 29 MAIN 6 ALA H H 0.250000 1.0080 0 30 MAIN 6 ALA CA CH1E 0.100000 13.0190 0 31 MAIN 6 ALA CB CH3E 0.000000 15.0350 0 32 MAIN 6 ALA C C 0.450000 12.0110 0 33 MAIN 6 ALA O O -0.450000 15.9994 0 34 MAIN 7 ALA N NH1 -0.350000 14.0067 0 35 MAIN 7 ALA H H 0.250000 1.0080 0 36 MAIN 7 ALA CA CH1E 0.100000 13.0190 0 37 MAIN 7 ALA CB CH3E 0.000000 15.0350 0 38 MAIN 7 ALA C C 0.450000 12.0110 0 39 MAIN 7 ALA O O -0.450000 15.9994 0 40 MAIN 8 ALA N NH1 -0.350000 14.0067 0 41 MAIN 8 ALA H H 0.250000 1.0080 0 42 MAIN 8 ALA CA CH1E 0.100000 13.0190 0 43 MAIN 8 ALA CB CH3E 0.000000 15.0350 0 44 MAIN 8 ALA C C 0.450000 12.0110 0 45 MAIN 8 ALA O O -0.450000 15.9994 0 46 MAIN 9 ALA N NH1 -0.350000 14.0067 0 47 MAIN 9 ALA H H 0.250000 1.0080 0 48 MAIN 9 ALA CA CH1E 0.100000 13.0190 0 49 MAIN 9 ALA CB CH3E 0.000000 15.0350 0 50 MAIN 9 ALA C C 0.450000 12.0110 0 51 MAIN 9 ALA O O -0.450000 15.9994 0 52 MAIN 10 ALA N NH1 -0.350000 14.0067 0 53 MAIN 10 ALA H H 0.250000 1.0080 0 54 MAIN 10 ALA CA CH1E 0.100000 13.0190 0 55 MAIN 10 ALA CB CH3E 0.000000 15.0350 0 56 MAIN 10 ALA C C 0.450000 12.0110 0 57 MAIN 10 ALA O O -0.450000 15.9994 0 58 MAIN 11 ALA N NH1 -0.350000 14.0067 0 59 MAIN 11 ALA H H 0.250000 1.0080 0 60 MAIN 11 ALA CA CH1E 0.100000 13.0190 0 61 MAIN 11 ALA CB CH3E 0.000000 15.0350 0 62 MAIN 11 ALA C C 0.450000 12.0110 0 63 MAIN 11 ALA O O -0.450000 15.9994 0 64 MAIN 12 CBX N NH1 -0.350000 14.0067 0 65 MAIN 12 CBX H H 0.250000 1.0080 0 66 MAIN 12 CBX CA CH3E 0.100000 15.0350 0 67 WT1 5 TIP3 OH2 OT -0.834000 15.9994 0 68 WT1 5 TIP3 H1 HT 0.417000 1.0080 0 69 WT1 5 TIP3 H2 HT 0.417000 1.0080 0 70 WT1 7 TIP3 OH2 OT -0.834000 15.9994 0 71 WT1 7 TIP3 H1 HT 0.417000 1.0080 0 72 WT1 7 TIP3 H2 HT 0.417000 1.0080 0 73 WT1 21 TIP3 OH2 OT -0.834000 15.9994 0 74 WT1 21 TIP3 H1 HT 0.417000 1.0080 0 75 WT1 21 TIP3 H2 HT 0.417000 1.0080 0 76 WT1 29 TIP3 OH2 OT -0.834000 15.9994 0 77 WT1 29 TIP3 H1 HT 0.417000 1.0080 0 78 WT1 29 TIP3 H2 HT 0.417000 1.0080 0 79 WT1 44 TIP3 OH2 OT -0.834000 15.9994 0 80 WT1 44 TIP3 H1 HT 0.417000 1.0080 0 81 WT1 44 TIP3 H2 HT 0.417000 1.0080 0 82 WT1 46 TIP3 OH2 OT -0.834000 15.9994 0 83 WT1 46 TIP3 H1 HT 0.417000 1.0080 0 84 WT1 46 TIP3 H2 HT 0.417000 1.0080 0 85 WT1 47 TIP3 OH2 OT -0.834000 15.9994 0 86 WT1 47 TIP3 H1 HT 0.417000 1.0080 0 87 WT1 47 TIP3 H2 HT 0.417000 1.0080 0 88 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0 89 WT1 48 TIP3 H1 HT 0.417000 1.0080 0 90 WT1 48 TIP3 H2 HT 0.417000 1.0080 0 91 WT1 52 TIP3 OH2 OT -0.834000 15.9994 0 92 WT1 52 TIP3 H1 HT 0.417000 1.0080 0 93 WT1 52 TIP3 H2 HT 0.417000 1.0080 0 94 WT1 67 TIP3 OH2 OT -0.834000 15.9994 0 95 WT1 67 TIP3 H1 HT 0.417000 1.0080 0 96 WT1 67 TIP3 H2 HT 0.417000 1.0080 0 97 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0 98 WT1 87 TIP3 H1 HT 0.417000 1.0080 0 99 WT1 87 TIP3 H2 HT 0.417000 1.0080 0 100 WT1 88 TIP3 OH2 OT -0.834000 15.9994 0 101 WT1 88 TIP3 H1 HT 0.417000 1.0080 0 102 WT1 88 TIP3 H2 HT 0.417000 1.0080 0 103 WT1 90 TIP3 OH2 OT -0.834000 15.9994 0 104 WT1 90 TIP3 H1 HT 0.417000 1.0080 0 105 WT1 90 TIP3 H2 HT 0.417000 1.0080 0 106 WT1 111 TIP3 OH2 OT -0.834000 15.9994 0 107 WT1 111 TIP3 H1 HT 0.417000 1.0080 0 108 WT1 111 TIP3 H2 HT 0.417000 1.0080 0 109 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0 110 WT1 130 TIP3 H1 HT 0.417000 1.0080 0 111 WT1 130 TIP3 H2 HT 0.417000 1.0080 0 112 WT1 133 TIP3 OH2 OT -0.834000 15.9994 0 113 WT1 133 TIP3 H1 HT 0.417000 1.0080 0 114 WT1 133 TIP3 H2 HT 0.417000 1.0080 0 115 WT1 150 TIP3 OH2 OT -0.834000 15.9994 0 116 WT1 150 TIP3 H1 HT 0.417000 1.0080 0 117 WT1 150 TIP3 H2 HT 0.417000 1.0080 0 118 WT1 167 TIP3 OH2 OT -0.834000 15.9994 0 119 WT1 167 TIP3 H1 HT 0.417000 1.0080 0 120 WT1 167 TIP3 H2 HT 0.417000 1.0080 0 121 WT1 239 TIP3 OH2 OT -0.834000 15.9994 0 122 WT1 239 TIP3 H1 HT 0.417000 1.0080 0 123 WT1 239 TIP3 H2 HT 0.417000 1.0080 0 124 WT1 424 TIP3 OH2 OT -0.834000 15.9994 0 125 WT1 424 TIP3 H1 HT 0.417000 1.0080 0 126 WT1 424 TIP3 H2 HT 0.417000 1.0080 0 127 WT1 450 TIP3 OH2 OT -0.834000 15.9994 0 128 WT1 450 TIP3 H1 HT 0.417000 1.0080 0 129 WT1 450 TIP3 H2 HT 0.417000 1.0080 0 130 WT1 465 TIP3 OH2 OT -0.834000 15.9994 0 131 WT1 465 TIP3 H1 HT 0.417000 1.0080 0 132 WT1 465 TIP3 H2 HT 0.417000 1.0080 0 133 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0 134 WT1 484 TIP3 H1 HT 0.417000 1.0080 0 135 WT1 484 TIP3 H2 HT 0.417000 1.0080 0 136 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0 137 WT1 486 TIP3 H1 HT 0.417000 1.0080 0 138 WT1 486 TIP3 H2 HT 0.417000 1.0080 0 139 WT1 489 TIP3 OH2 OT -0.834000 15.9994 0 140 WT1 489 TIP3 H1 HT 0.417000 1.0080 0 141 WT1 489 TIP3 H2 HT 0.417000 1.0080 0 142 WT1 503 TIP3 OH2 OT -0.834000 15.9994 0 143 WT1 503 TIP3 H1 HT 0.417000 1.0080 0 144 WT1 503 TIP3 H2 HT 0.417000 1.0080 0 145 WT1 506 TIP3 OH2 OT -0.834000 15.9994 0 146 WT1 506 TIP3 H1 HT 0.417000 1.0080 0 147 WT1 506 TIP3 H2 HT 0.417000 1.0080 0 148 WT1 509 TIP3 OH2 OT -0.834000 15.9994 0 149 WT1 509 TIP3 H1 HT 0.417000 1.0080 0 150 WT1 509 TIP3 H2 HT 0.417000 1.0080 0 151 WT1 511 TIP3 OH2 OT -0.834000 15.9994 0 152 WT1 511 TIP3 H1 HT 0.417000 1.0080 0 153 WT1 511 TIP3 H2 HT 0.417000 1.0080 0 154 WT1 512 TIP3 OH2 OT -0.834000 15.9994 0 155 WT1 512 TIP3 H1 HT 0.417000 1.0080 0 156 WT1 512 TIP3 H2 HT 0.417000 1.0080 0 157 WT1 517 TIP3 OH2 OT -0.834000 15.9994 0 158 WT1 517 TIP3 H1 HT 0.417000 1.0080 0 159 WT1 517 TIP3 H2 HT 0.417000 1.0080 0 160 WT1 533 TIP3 OH2 OT -0.834000 15.9994 0 161 WT1 533 TIP3 H1 HT 0.417000 1.0080 0 162 WT1 533 TIP3 H2 HT 0.417000 1.0080 0 163 WT1 534 TIP3 OH2 OT -0.834000 15.9994 0 164 WT1 534 TIP3 H1 HT 0.417000 1.0080 0 165 WT1 534 TIP3 H2 HT 0.417000 1.0080 0 166 WT1 543 TIP3 OH2 OT -0.834000 15.9994 0 167 WT1 543 TIP3 H1 HT 0.417000 1.0080 0 168 WT1 543 TIP3 H2 HT 0.417000 1.0080 0 169 WT1 550 TIP3 OH2 OT -0.834000 15.9994 0 170 WT1 550 TIP3 H1 HT 0.417000 1.0080 0 171 WT1 550 TIP3 H2 HT 0.417000 1.0080 0 172 WT1 554 TIP3 OH2 OT -0.834000 15.9994 0 173 WT1 554 TIP3 H1 HT 0.417000 1.0080 0 174 WT1 554 TIP3 H2 HT 0.417000 1.0080 0 175 WT1 558 TIP3 OH2 OT -0.834000 15.9994 0 176 WT1 558 TIP3 H1 HT 0.417000 1.0080 0 177 WT1 558 TIP3 H2 HT 0.417000 1.0080 0 178 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0 179 WT1 575 TIP3 H1 HT 0.417000 1.0080 0 180 WT1 575 TIP3 H2 HT 0.417000 1.0080 0 181 WT1 595 TIP3 OH2 OT -0.834000 15.9994 0 182 WT1 595 TIP3 H1 HT 0.417000 1.0080 0 183 WT1 595 TIP3 H2 HT 0.417000 1.0080 0 184 WT1 634 TIP3 OH2 OT -0.834000 15.9994 0 185 WT1 634 TIP3 H1 HT 0.417000 1.0080 0 186 WT1 634 TIP3 H2 HT 0.417000 1.0080 0 187 WT1 659 TIP3 OH2 OT -0.834000 15.9994 0 188 WT1 659 TIP3 H1 HT 0.417000 1.0080 0 189 WT1 659 TIP3 H2 HT 0.417000 1.0080 0 190 WT1 822 TIP3 OH2 OT -0.834000 15.9994 0 191 WT1 822 TIP3 H1 HT 0.417000 1.0080 0 192 WT1 822 TIP3 H2 HT 0.417000 1.0080 0 193 WT1 849 TIP3 OH2 OT -0.834000 15.9994 0 194 WT1 849 TIP3 H1 HT 0.417000 1.0080 0 195 WT1 849 TIP3 H2 HT 0.417000 1.0080 0 196 WT1 867 TIP3 OH2 OT -0.834000 15.9994 0 197 WT1 867 TIP3 H1 HT 0.417000 1.0080 0 198 WT1 867 TIP3 H2 HT 0.417000 1.0080 0 199 WT1 891 TIP3 OH2 OT -0.834000 15.9994 0 200 WT1 891 TIP3 H1 HT 0.417000 1.0080 0 201 WT1 891 TIP3 H2 HT 0.417000 1.0080 0 202 WT1 906 TIP3 OH2 OT -0.834000 15.9994 0 203 WT1 906 TIP3 H1 HT 0.417000 1.0080 0 204 WT1 906 TIP3 H2 HT 0.417000 1.0080 0 205 WT1 907 TIP3 OH2 OT -0.834000 15.9994 0 206 WT1 907 TIP3 H1 HT 0.417000 1.0080 0 207 WT1 907 TIP3 H2 HT 0.417000 1.0080 0 208 WT1 908 TIP3 OH2 OT -0.834000 15.9994 0 209 WT1 908 TIP3 H1 HT 0.417000 1.0080 0 210 WT1 908 TIP3 H2 HT 0.417000 1.0080 0 211 WT1 924 TIP3 OH2 OT -0.834000 15.9994 0 212 WT1 924 TIP3 H1 HT 0.417000 1.0080 0 213 WT1 924 TIP3 H2 HT 0.417000 1.0080 0 214 WT1 928 TIP3 OH2 OT -0.834000 15.9994 0 215 WT1 928 TIP3 H1 HT 0.417000 1.0080 0 216 WT1 928 TIP3 H2 HT 0.417000 1.0080 0 217 WT1 930 TIP3 OH2 OT -0.834000 15.9994 0 218 WT1 930 TIP3 H1 HT 0.417000 1.0080 0 219 WT1 930 TIP3 H2 HT 0.417000 1.0080 0 220 WT1 932 TIP3 OH2 OT -0.834000 15.9994 0 221 WT1 932 TIP3 H1 HT 0.417000 1.0080 0 222 WT1 932 TIP3 H2 HT 0.417000 1.0080 0 223 WT1 933 TIP3 OH2 OT -0.834000 15.9994 0 224 WT1 933 TIP3 H1 HT 0.417000 1.0080 0 225 WT1 933 TIP3 H2 HT 0.417000 1.0080 0 226 WT1 942 TIP3 OH2 OT -0.834000 15.9994 0 227 WT1 942 TIP3 H1 HT 0.417000 1.0080 0 228 WT1 942 TIP3 H2 HT 0.417000 1.0080 0 229 WT1 947 TIP3 OH2 OT -0.834000 15.9994 0 230 WT1 947 TIP3 H1 HT 0.417000 1.0080 0 231 WT1 947 TIP3 H2 HT 0.417000 1.0080 0 232 WT1 948 TIP3 OH2 OT -0.834000 15.9994 0 233 WT1 948 TIP3 H1 HT 0.417000 1.0080 0 234 WT1 948 TIP3 H2 HT 0.417000 1.0080 0 235 WT1 950 TIP3 OH2 OT -0.834000 15.9994 0 236 WT1 950 TIP3 H1 HT 0.417000 1.0080 0 237 WT1 950 TIP3 H2 HT 0.417000 1.0080 0 238 WT1 952 TIP3 OH2 OT -0.834000 15.9994 0 239 WT1 952 TIP3 H1 HT 0.417000 1.0080 0 240 WT1 952 TIP3 H2 HT 0.417000 1.0080 0 241 WT1 953 TIP3 OH2 OT -0.834000 15.9994 0 242 WT1 953 TIP3 H1 HT 0.417000 1.0080 0 243 WT1 953 TIP3 H2 HT 0.417000 1.0080 0 244 WT1 964 TIP3 OH2 OT -0.834000 15.9994 0 245 WT1 964 TIP3 H1 HT 0.417000 1.0080 0 246 WT1 964 TIP3 H2 HT 0.417000 1.0080 0 247 WT1 974 TIP3 OH2 OT -0.834000 15.9994 0 248 WT1 974 TIP3 H1 HT 0.417000 1.0080 0 249 WT1 974 TIP3 H2 HT 0.417000 1.0080 0 250 WT1 975 TIP3 OH2 OT -0.834000 15.9994 0 251 WT1 975 TIP3 H1 HT 0.417000 1.0080 0 252 WT1 975 TIP3 H2 HT 0.417000 1.0080 0 253 WT1 992 TIP3 OH2 OT -0.834000 15.9994 0 254 WT1 992 TIP3 H1 HT 0.417000 1.0080 0 255 WT1 992 TIP3 H2 HT 0.417000 1.0080 0 256 WT1 995 TIP3 OH2 OT -0.834000 15.9994 0 257 WT1 995 TIP3 H1 HT 0.417000 1.0080 0 258 WT1 995 TIP3 H2 HT 0.417000 1.0080 0 259 WT1 1007 TIP3 OH2 OT -0.834000 15.9994 0 260 WT1 1007 TIP3 H1 HT 0.417000 1.0080 0 261 WT1 1007 TIP3 H2 HT 0.417000 1.0080 0 262 WT1 1011 TIP3 OH2 OT -0.834000 15.9994 0 263 WT1 1011 TIP3 H1 HT 0.417000 1.0080 0 264 WT1 1011 TIP3 H2 HT 0.417000 1.0080 0 265 WT1 1013 TIP3 OH2 OT -0.834000 15.9994 0 266 WT1 1013 TIP3 H1 HT 0.417000 1.0080 0 267 WT1 1013 TIP3 H2 HT 0.417000 1.0080 0 268 WT1 1014 TIP3 OH2 OT -0.834000 15.9994 0 269 WT1 1014 TIP3 H1 HT 0.417000 1.0080 0 270 WT1 1014 TIP3 H2 HT 0.417000 1.0080 0 271 WT1 1017 TIP3 OH2 OT -0.834000 15.9994 0 272 WT1 1017 TIP3 H1 HT 0.417000 1.0080 0 273 WT1 1017 TIP3 H2 HT 0.417000 1.0080 0 274 WT1 1018 TIP3 OH2 OT -0.834000 15.9994 0 275 WT1 1018 TIP3 H1 HT 0.417000 1.0080 0 276 WT1 1018 TIP3 H2 HT 0.417000 1.0080 0 277 WT1 1027 TIP3 OH2 OT -0.834000 15.9994 0 278 WT1 1027 TIP3 H1 HT 0.417000 1.0080 0 279 WT1 1027 TIP3 H2 HT 0.417000 1.0080 0 280 WT1 1115 TIP3 OH2 OT -0.834000 15.9994 0 281 WT1 1115 TIP3 H1 HT 0.417000 1.0080 0 282 WT1 1115 TIP3 H2 HT 0.417000 1.0080 0 283 WT1 1117 TIP3 OH2 OT -0.834000 15.9994 0 284 WT1 1117 TIP3 H1 HT 0.417000 1.0080 0 285 WT1 1117 TIP3 H2 HT 0.417000 1.0080 0 286 WT1 1301 TIP3 OH2 OT -0.834000 15.9994 0 287 WT1 1301 TIP3 H1 HT 0.417000 1.0080 0 288 WT1 1301 TIP3 H2 HT 0.417000 1.0080 0 289 WT1 1307 TIP3 OH2 OT -0.834000 15.9994 0 290 WT1 1307 TIP3 H1 HT 0.417000 1.0080 0 291 WT1 1307 TIP3 H2 HT 0.417000 1.0080 0 292 WT1 1326 TIP3 OH2 OT -0.834000 15.9994 0 293 WT1 1326 TIP3 H1 HT 0.417000 1.0080 0 294 WT1 1326 TIP3 H2 HT 0.417000 1.0080 0 295 WT1 1327 TIP3 OH2 OT -0.834000 15.9994 0 296 WT1 1327 TIP3 H1 HT 0.417000 1.0080 0 297 WT1 1327 TIP3 H2 HT 0.417000 1.0080 0 298 WT1 1328 TIP3 OH2 OT -0.834000 15.9994 0 299 WT1 1328 TIP3 H1 HT 0.417000 1.0080 0 300 WT1 1328 TIP3 H2 HT 0.417000 1.0080 0 301 WT1 1329 TIP3 OH2 OT -0.834000 15.9994 0 302 WT1 1329 TIP3 H1 HT 0.417000 1.0080 0 303 WT1 1329 TIP3 H2 HT 0.417000 1.0080 0 304 WT1 1330 TIP3 OH2 OT -0.834000 15.9994 0 305 WT1 1330 TIP3 H1 HT 0.417000 1.0080 0 306 WT1 1330 TIP3 H2 HT 0.417000 1.0080 0 307 WT1 1333 TIP3 OH2 OT -0.834000 15.9994 0 308 WT1 1333 TIP3 H1 HT 0.417000 1.0080 0 309 WT1 1333 TIP3 H2 HT 0.417000 1.0080 0 310 WT1 1346 TIP3 OH2 OT -0.834000 15.9994 0 311 WT1 1346 TIP3 H1 HT 0.417000 1.0080 0 312 WT1 1346 TIP3 H2 HT 0.417000 1.0080 0 313 WT1 1367 TIP3 OH2 OT -0.834000 15.9994 0 314 WT1 1367 TIP3 H1 HT 0.417000 1.0080 0 315 WT1 1367 TIP3 H2 HT 0.417000 1.0080 0 316 WT1 1368 TIP3 OH2 OT -0.834000 15.9994 0 317 WT1 1368 TIP3 H1 HT 0.417000 1.0080 0 318 WT1 1368 TIP3 H2 HT 0.417000 1.0080 0 319 WT1 1374 TIP3 OH2 OT -0.834000 15.9994 0 320 WT1 1374 TIP3 H1 HT 0.417000 1.0080 0 321 WT1 1374 TIP3 H2 HT 0.417000 1.0080 0 322 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0 323 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0 324 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0 325 WT1 1414 TIP3 OH2 OT -0.834000 15.9994 0 326 WT1 1414 TIP3 H1 HT 0.417000 1.0080 0 327 WT1 1414 TIP3 H2 HT 0.417000 1.0080 0 328 WT1 1415 TIP3 OH2 OT -0.834000 15.9994 0 329 WT1 1415 TIP3 H1 HT 0.417000 1.0080 0 330 WT1 1415 TIP3 H2 HT 0.417000 1.0080 0 331 WT1 1418 TIP3 OH2 OT -0.834000 15.9994 0 332 WT1 1418 TIP3 H1 HT 0.417000 1.0080 0 333 WT1 1418 TIP3 H2 HT 0.417000 1.0080 0 334 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0 335 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0 336 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0 337 WT1 1429 TIP3 OH2 OT -0.834000 15.9994 0 338 WT1 1429 TIP3 H1 HT 0.417000 1.0080 0 339 WT1 1429 TIP3 H2 HT 0.417000 1.0080 0 340 WT1 1433 TIP3 OH2 OT -0.834000 15.9994 0 341 WT1 1433 TIP3 H1 HT 0.417000 1.0080 0 342 WT1 1433 TIP3 H2 HT 0.417000 1.0080 0 343 WT1 1435 TIP3 OH2 OT -0.834000 15.9994 0 344 WT1 1435 TIP3 H1 HT 0.417000 1.0080 0 345 WT1 1435 TIP3 H2 HT 0.417000 1.0080 0 346 WT1 1440 TIP3 OH2 OT -0.834000 15.9994 0 347 WT1 1440 TIP3 H1 HT 0.417000 1.0080 0 348 WT1 1440 TIP3 H2 HT 0.417000 1.0080 0 349 WT1 1454 TIP3 OH2 OT -0.834000 15.9994 0 350 WT1 1454 TIP3 H1 HT 0.417000 1.0080 0 351 WT1 1454 TIP3 H2 HT 0.417000 1.0080 0 352 WT1 1458 TIP3 OH2 OT -0.834000 15.9994 0 353 WT1 1458 TIP3 H1 HT 0.417000 1.0080 0 354 WT1 1458 TIP3 H2 HT 0.417000 1.0080 0 355 WT1 1471 TIP3 OH2 OT -0.834000 15.9994 0 356 WT1 1471 TIP3 H1 HT 0.417000 1.0080 0 357 WT1 1471 TIP3 H2 HT 0.417000 1.0080 0 358 WT1 1512 TIP3 OH2 OT -0.834000 15.9994 0 359 WT1 1512 TIP3 H1 HT 0.417000 1.0080 0 360 WT1 1512 TIP3 H2 HT 0.417000 1.0080 0 361 WT1 1559 TIP3 OH2 OT -0.834000 15.9994 0 362 WT1 1559 TIP3 H1 HT 0.417000 1.0080 0 363 WT1 1559 TIP3 H2 HT 0.417000 1.0080 0 364 WT1 1707 TIP3 OH2 OT -0.834000 15.9994 0 365 WT1 1707 TIP3 H1 HT 0.417000 1.0080 0 366 WT1 1707 TIP3 H2 HT 0.417000 1.0080 0 367 WT1 1723 TIP3 OH2 OT -0.834000 15.9994 0 368 WT1 1723 TIP3 H1 HT 0.417000 1.0080 0 369 WT1 1723 TIP3 H2 HT 0.417000 1.0080 0 370 WT1 1725 TIP3 OH2 OT -0.834000 15.9994 0 371 WT1 1725 TIP3 H1 HT 0.417000 1.0080 0 372 WT1 1725 TIP3 H2 HT 0.417000 1.0080 0 373 WT1 1730 TIP3 OH2 OT -0.834000 15.9994 0 374 WT1 1730 TIP3 H1 HT 0.417000 1.0080 0 375 WT1 1730 TIP3 H2 HT 0.417000 1.0080 0 376 WT1 1733 TIP3 OH2 OT -0.834000 15.9994 0 377 WT1 1733 TIP3 H1 HT 0.417000 1.0080 0 378 WT1 1733 TIP3 H2 HT 0.417000 1.0080 0 379 WT1 1744 TIP3 OH2 OT -0.834000 15.9994 0 380 WT1 1744 TIP3 H1 HT 0.417000 1.0080 0 381 WT1 1744 TIP3 H2 HT 0.417000 1.0080 0 382 WT1 1746 TIP3 OH2 OT -0.834000 15.9994 0 383 WT1 1746 TIP3 H1 HT 0.417000 1.0080 0 384 WT1 1746 TIP3 H2 HT 0.417000 1.0080 0 385 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0 386 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0 387 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0 388 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0 389 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0 390 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0 391 WT1 1773 TIP3 OH2 OT -0.834000 15.9994 0 392 WT1 1773 TIP3 H1 HT 0.417000 1.0080 0 393 WT1 1773 TIP3 H2 HT 0.417000 1.0080 0 394 WT1 1789 TIP3 OH2 OT -0.834000 15.9994 0 395 WT1 1789 TIP3 H1 HT 0.417000 1.0080 0 396 WT1 1789 TIP3 H2 HT 0.417000 1.0080 0 397 WT1 1795 TIP3 OH2 OT -0.834000 15.9994 0 398 WT1 1795 TIP3 H1 HT 0.417000 1.0080 0 399 WT1 1795 TIP3 H2 HT 0.417000 1.0080 0 400 WT1 1796 TIP3 OH2 OT -0.834000 15.9994 0 401 WT1 1796 TIP3 H1 HT 0.417000 1.0080 0 402 WT1 1796 TIP3 H2 HT 0.417000 1.0080 0 403 WT1 1813 TIP3 OH2 OT -0.834000 15.9994 0 404 WT1 1813 TIP3 H1 HT 0.417000 1.0080 0 405 WT1 1813 TIP3 H2 HT 0.417000 1.0080 0 406 WT1 1814 TIP3 OH2 OT -0.834000 15.9994 0 407 WT1 1814 TIP3 H1 HT 0.417000 1.0080 0 408 WT1 1814 TIP3 H2 HT 0.417000 1.0080 0 409 WT1 1824 TIP3 OH2 OT -0.834000 15.9994 0 410 WT1 1824 TIP3 H1 HT 0.417000 1.0080 0 411 WT1 1824 TIP3 H2 HT 0.417000 1.0080 0 412 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0 413 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0 414 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0 415 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0 416 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0 417 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0 418 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0 419 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0 420 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0 421 WT1 1832 TIP3 OH2 OT -0.834000 15.9994 0 422 WT1 1832 TIP3 H1 HT 0.417000 1.0080 0 423 WT1 1832 TIP3 H2 HT 0.417000 1.0080 0 424 WT1 1836 TIP3 OH2 OT -0.834000 15.9994 0 425 WT1 1836 TIP3 H1 HT 0.417000 1.0080 0 426 WT1 1836 TIP3 H2 HT 0.417000 1.0080 0 427 WT1 1838 TIP3 OH2 OT -0.834000 15.9994 0 428 WT1 1838 TIP3 H1 HT 0.417000 1.0080 0 429 WT1 1838 TIP3 H2 HT 0.417000 1.0080 0 430 WT1 1851 TIP3 OH2 OT -0.834000 15.9994 0 431 WT1 1851 TIP3 H1 HT 0.417000 1.0080 0 432 WT1 1851 TIP3 H2 HT 0.417000 1.0080 0 433 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0 434 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0 435 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0 436 WT1 1854 TIP3 OH2 OT -0.834000 15.9994 0 437 WT1 1854 TIP3 H1 HT 0.417000 1.0080 0 438 WT1 1854 TIP3 H2 HT 0.417000 1.0080 0 439 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0 440 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0 441 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0 442 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0 443 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0 444 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0 445 WT1 1881 TIP3 OH2 OT -0.834000 15.9994 0 446 WT1 1881 TIP3 H1 HT 0.417000 1.0080 0 447 WT1 1881 TIP3 H2 HT 0.417000 1.0080 0 448 WT1 1894 TIP3 OH2 OT -0.834000 15.9994 0 449 WT1 1894 TIP3 H1 HT 0.417000 1.0080 0 450 WT1 1894 TIP3 H2 HT 0.417000 1.0080 0 451 WT1 1911 TIP3 OH2 OT -0.834000 15.9994 0 452 WT1 1911 TIP3 H1 HT 0.417000 1.0080 0 453 WT1 1911 TIP3 H2 HT 0.417000 1.0080 0 454 WT1 1914 TIP3 OH2 OT -0.834000 15.9994 0 455 WT1 1914 TIP3 H1 HT 0.417000 1.0080 0 456 WT1 1914 TIP3 H2 HT 0.417000 1.0080 0 457 WT1 1915 TIP3 OH2 OT -0.834000 15.9994 0 458 WT1 1915 TIP3 H1 HT 0.417000 1.0080 0 459 WT1 1915 TIP3 H2 HT 0.417000 1.0080 0 460 WT1 1938 TIP3 OH2 OT -0.834000 15.9994 0 461 WT1 1938 TIP3 H1 HT 0.417000 1.0080 0 462 WT1 1938 TIP3 H2 HT 0.417000 1.0080 0 463 WT1 1952 TIP3 OH2 OT -0.834000 15.9994 0 464 WT1 1952 TIP3 H1 HT 0.417000 1.0080 0 465 WT1 1952 TIP3 H2 HT 0.417000 1.0080 0 466 WT1 2123 TIP3 OH2 OT -0.834000 15.9994 0 467 WT1 2123 TIP3 H1 HT 0.417000 1.0080 0 468 WT1 2123 TIP3 H2 HT 0.417000 1.0080 0 469 WT1 2163 TIP3 OH2 OT -0.834000 15.9994 0 470 WT1 2163 TIP3 H1 HT 0.417000 1.0080 0 471 WT1 2163 TIP3 H2 HT 0.417000 1.0080 0 472 WT1 2165 TIP3 OH2 OT -0.834000 15.9994 0 473 WT1 2165 TIP3 H1 HT 0.417000 1.0080 0 474 WT1 2165 TIP3 H2 HT 0.417000 1.0080 0 475 WT1 2167 TIP3 OH2 OT -0.834000 15.9994 0 476 WT1 2167 TIP3 H1 HT 0.417000 1.0080 0 477 WT1 2167 TIP3 H2 HT 0.417000 1.0080 0 478 WT1 2172 TIP3 OH2 OT -0.834000 15.9994 0 479 WT1 2172 TIP3 H1 HT 0.417000 1.0080 0 480 WT1 2172 TIP3 H2 HT 0.417000 1.0080 0 481 WT1 2185 TIP3 OH2 OT -0.834000 15.9994 0 482 WT1 2185 TIP3 H1 HT 0.417000 1.0080 0 483 WT1 2185 TIP3 H2 HT 0.417000 1.0080 0 484 WT1 2229 TIP3 OH2 OT -0.834000 15.9994 0 485 WT1 2229 TIP3 H1 HT 0.417000 1.0080 0 486 WT1 2229 TIP3 H2 HT 0.417000 1.0080 0 487 WT1 2231 TIP3 OH2 OT -0.834000 15.9994 0 488 WT1 2231 TIP3 H1 HT 0.417000 1.0080 0 489 WT1 2231 TIP3 H2 HT 0.417000 1.0080 0 490 WT1 2232 TIP3 OH2 OT -0.834000 15.9994 0 491 WT1 2232 TIP3 H1 HT 0.417000 1.0080 0 492 WT1 2232 TIP3 H2 HT 0.417000 1.0080 0 493 WT1 2244 TIP3 OH2 OT -0.834000 15.9994 0 494 WT1 2244 TIP3 H1 HT 0.417000 1.0080 0 495 WT1 2244 TIP3 H2 HT 0.417000 1.0080 0 496 WT1 2250 TIP3 OH2 OT -0.834000 15.9994 0 497 WT1 2250 TIP3 H1 HT 0.417000 1.0080 0 498 WT1 2250 TIP3 H2 HT 0.417000 1.0080 0 499 WT1 2251 TIP3 OH2 OT -0.834000 15.9994 0 500 WT1 2251 TIP3 H1 HT 0.417000 1.0080 0 501 WT1 2251 TIP3 H2 HT 0.417000 1.0080 0 502 WT1 2253 TIP3 OH2 OT -0.834000 15.9994 0 503 WT1 2253 TIP3 H1 HT 0.417000 1.0080 0 504 WT1 2253 TIP3 H2 HT 0.417000 1.0080 0 505 WT1 2269 TIP3 OH2 OT -0.834000 15.9994 0 506 WT1 2269 TIP3 H1 HT 0.417000 1.0080 0 507 WT1 2269 TIP3 H2 HT 0.417000 1.0080 0 508 WT1 2270 TIP3 OH2 OT -0.834000 15.9994 0 509 WT1 2270 TIP3 H1 HT 0.417000 1.0080 0 510 WT1 2270 TIP3 H2 HT 0.417000 1.0080 0 511 WT1 2272 TIP3 OH2 OT -0.834000 15.9994 0 512 WT1 2272 TIP3 H1 HT 0.417000 1.0080 0 513 WT1 2272 TIP3 H2 HT 0.417000 1.0080 0 514 WT1 2275 TIP3 OH2 OT -0.834000 15.9994 0 515 WT1 2275 TIP3 H1 HT 0.417000 1.0080 0 516 WT1 2275 TIP3 H2 HT 0.417000 1.0080 0 517 WT1 2277 TIP3 OH2 OT -0.834000 15.9994 0 518 WT1 2277 TIP3 H1 HT 0.417000 1.0080 0 519 WT1 2277 TIP3 H2 HT 0.417000 1.0080 0 520 WT1 2280 TIP3 OH2 OT -0.834000 15.9994 0 521 WT1 2280 TIP3 H1 HT 0.417000 1.0080 0 522 WT1 2280 TIP3 H2 HT 0.417000 1.0080 0 523 WT1 2288 TIP3 OH2 OT -0.834000 15.9994 0 524 WT1 2288 TIP3 H1 HT 0.417000 1.0080 0 525 WT1 2288 TIP3 H2 HT 0.417000 1.0080 0 526 WT1 2292 TIP3 OH2 OT -0.834000 15.9994 0 527 WT1 2292 TIP3 H1 HT 0.417000 1.0080 0 528 WT1 2292 TIP3 H2 HT 0.417000 1.0080 0 529 WT1 2293 TIP3 OH2 OT -0.834000 15.9994 0 530 WT1 2293 TIP3 H1 HT 0.417000 1.0080 0 531 WT1 2293 TIP3 H2 HT 0.417000 1.0080 0 532 WT1 2295 TIP3 OH2 OT -0.834000 15.9994 0 533 WT1 2295 TIP3 H1 HT 0.417000 1.0080 0 534 WT1 2295 TIP3 H2 HT 0.417000 1.0080 0 535 WT1 2309 TIP3 OH2 OT -0.834000 15.9994 0 536 WT1 2309 TIP3 H1 HT 0.417000 1.0080 0 537 WT1 2309 TIP3 H2 HT 0.417000 1.0080 0 538 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0 539 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0 540 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0 541 WT1 2317 TIP3 OH2 OT -0.834000 15.9994 0 542 WT1 2317 TIP3 H1 HT 0.417000 1.0080 0 543 WT1 2317 TIP3 H2 HT 0.417000 1.0080 0 544 WT1 2319 TIP3 OH2 OT -0.834000 15.9994 0 545 WT1 2319 TIP3 H1 HT 0.417000 1.0080 0 546 WT1 2319 TIP3 H2 HT 0.417000 1.0080 0 547 WT1 2335 TIP3 OH2 OT -0.834000 15.9994 0 548 WT1 2335 TIP3 H1 HT 0.417000 1.0080 0 549 WT1 2335 TIP3 H2 HT 0.417000 1.0080 0 550 WT1 2351 TIP3 OH2 OT -0.834000 15.9994 0 551 WT1 2351 TIP3 H1 HT 0.417000 1.0080 0 552 WT1 2351 TIP3 H2 HT 0.417000 1.0080 0 553 WT1 2355 TIP3 OH2 OT -0.834000 15.9994 0 554 WT1 2355 TIP3 H1 HT 0.417000 1.0080 0 555 WT1 2355 TIP3 H2 HT 0.417000 1.0080 0 556 WT1 2357 TIP3 OH2 OT -0.834000 15.9994 0 557 WT1 2357 TIP3 H1 HT 0.417000 1.0080 0 558 WT1 2357 TIP3 H2 HT 0.417000 1.0080 0 559 WT1 2358 TIP3 OH2 OT -0.834000 15.9994 0 560 WT1 2358 TIP3 H1 HT 0.417000 1.0080 0 561 WT1 2358 TIP3 H2 HT 0.417000 1.0080 0 562 WT1 2377 TIP3 OH2 OT -0.834000 15.9994 0 563 WT1 2377 TIP3 H1 HT 0.417000 1.0080 0 564 WT1 2377 TIP3 H2 HT 0.417000 1.0080 0 565 WT1 2380 TIP3 OH2 OT -0.834000 15.9994 0 566 WT1 2380 TIP3 H1 HT 0.417000 1.0080 0 567 WT1 2380 TIP3 H2 HT 0.417000 1.0080 0 568 WT1 2606 TIP3 OH2 OT -0.834000 15.9994 0 569 WT1 2606 TIP3 H1 HT 0.417000 1.0080 0 570 WT1 2606 TIP3 H2 HT 0.417000 1.0080 0 571 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0 572 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0 573 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0 574 WT1 2673 TIP3 OH2 OT -0.834000 15.9994 0 575 WT1 2673 TIP3 H1 HT 0.417000 1.0080 0 576 WT1 2673 TIP3 H2 HT 0.417000 1.0080 0 577 WT1 2689 TIP3 OH2 OT -0.834000 15.9994 0 578 WT1 2689 TIP3 H1 HT 0.417000 1.0080 0 579 WT1 2689 TIP3 H2 HT 0.417000 1.0080 0 580 WT1 2691 TIP3 OH2 OT -0.834000 15.9994 0 581 WT1 2691 TIP3 H1 HT 0.417000 1.0080 0 582 WT1 2691 TIP3 H2 HT 0.417000 1.0080 0 583 WT1 2694 TIP3 OH2 OT -0.834000 15.9994 0 584 WT1 2694 TIP3 H1 HT 0.417000 1.0080 0 585 WT1 2694 TIP3 H2 HT 0.417000 1.0080 0 586 WT1 2709 TIP3 OH2 OT -0.834000 15.9994 0 587 WT1 2709 TIP3 H1 HT 0.417000 1.0080 0 588 WT1 2709 TIP3 H2 HT 0.417000 1.0080 0 589 WT1 2713 TIP3 OH2 OT -0.834000 15.9994 0 590 WT1 2713 TIP3 H1 HT 0.417000 1.0080 0 591 WT1 2713 TIP3 H2 HT 0.417000 1.0080 0 592 WT1 2715 TIP3 OH2 OT -0.834000 15.9994 0 593 WT1 2715 TIP3 H1 HT 0.417000 1.0080 0 594 WT1 2715 TIP3 H2 HT 0.417000 1.0080 0 595 WT1 2734 TIP3 OH2 OT -0.834000 15.9994 0 596 WT1 2734 TIP3 H1 HT 0.417000 1.0080 0 597 WT1 2734 TIP3 H2 HT 0.417000 1.0080 0 598 WT1 2735 TIP3 OH2 OT -0.834000 15.9994 0 599 WT1 2735 TIP3 H1 HT 0.417000 1.0080 0 600 WT1 2735 TIP3 H2 HT 0.417000 1.0080 0 601 WT1 2758 TIP3 OH2 OT -0.834000 15.9994 0 602 WT1 2758 TIP3 H1 HT 0.417000 1.0080 0 603 WT1 2758 TIP3 H2 HT 0.417000 1.0080 0 604 WT1 2776 TIP3 OH2 OT -0.834000 15.9994 0 605 WT1 2776 TIP3 H1 HT 0.417000 1.0080 0 606 WT1 2776 TIP3 H2 HT 0.417000 1.0080 0 607 WT1 2778 TIP3 OH2 OT -0.834000 15.9994 0 608 WT1 2778 TIP3 H1 HT 0.417000 1.0080 0 609 WT1 2778 TIP3 H2 HT 0.417000 1.0080 0 610 WT1 2794 TIP3 OH2 OT -0.834000 15.9994 0 611 WT1 2794 TIP3 H1 HT 0.417000 1.0080 0 612 WT1 2794 TIP3 H2 HT 0.417000 1.0080 0 613 WT1 2815 TIP3 OH2 OT -0.834000 15.9994 0 614 WT1 2815 TIP3 H1 HT 0.417000 1.0080 0 615 WT1 2815 TIP3 H2 HT 0.417000 1.0080 0 616 WT1 3012 TIP3 OH2 OT -0.834000 15.9994 0 617 WT1 3012 TIP3 H1 HT 0.417000 1.0080 0 618 WT1 3012 TIP3 H2 HT 0.417000 1.0080 0 619 WT1 3027 TIP3 OH2 OT -0.834000 15.9994 0 620 WT1 3027 TIP3 H1 HT 0.417000 1.0080 0 621 WT1 3027 TIP3 H2 HT 0.417000 1.0080 0 622 WT1 3049 TIP3 OH2 OT -0.834000 15.9994 0 623 WT1 3049 TIP3 H1 HT 0.417000 1.0080 0 624 WT1 3049 TIP3 H2 HT 0.417000 1.0080 0 625 WT1 3073 TIP3 OH2 OT -0.834000 15.9994 0 626 WT1 3073 TIP3 H1 HT 0.417000 1.0080 0 627 WT1 3073 TIP3 H2 HT 0.417000 1.0080 0 628 WT1 3086 TIP3 OH2 OT -0.834000 15.9994 0 629 WT1 3086 TIP3 H1 HT 0.417000 1.0080 0 630 WT1 3086 TIP3 H2 HT 0.417000 1.0080 0 631 WT1 3091 TIP3 OH2 OT -0.834000 15.9994 0 632 WT1 3091 TIP3 H1 HT 0.417000 1.0080 0 633 WT1 3091 TIP3 H2 HT 0.417000 1.0080 0 634 WT1 3108 TIP3 OH2 OT -0.834000 15.9994 0 635 WT1 3108 TIP3 H1 HT 0.417000 1.0080 0 636 WT1 3108 TIP3 H2 HT 0.417000 1.0080 0 637 WT1 3109 TIP3 OH2 OT -0.834000 15.9994 0 638 WT1 3109 TIP3 H1 HT 0.417000 1.0080 0 639 WT1 3109 TIP3 H2 HT 0.417000 1.0080 0 640 WT1 3115 TIP3 OH2 OT -0.834000 15.9994 0 641 WT1 3115 TIP3 H1 HT 0.417000 1.0080 0 642 WT1 3115 TIP3 H2 HT 0.417000 1.0080 0 643 WT1 3131 TIP3 OH2 OT -0.834000 15.9994 0 644 WT1 3131 TIP3 H1 HT 0.417000 1.0080 0 645 WT1 3131 TIP3 H2 HT 0.417000 1.0080 0 646 WT1 3150 TIP3 OH2 OT -0.834000 15.9994 0 647 WT1 3150 TIP3 H1 HT 0.417000 1.0080 0 648 WT1 3150 TIP3 H2 HT 0.417000 1.0080 0 649 WT1 3152 TIP3 OH2 OT -0.834000 15.9994 0 650 WT1 3152 TIP3 H1 HT 0.417000 1.0080 0 651 WT1 3152 TIP3 H2 HT 0.417000 1.0080 0 652 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0 653 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0 654 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0 655 WT1 3177 TIP3 OH2 OT -0.834000 15.9994 0 656 WT1 3177 TIP3 H1 HT 0.417000 1.0080 0 657 WT1 3177 TIP3 H2 HT 0.417000 1.0080 0 658 WT1 3196 TIP3 OH2 OT -0.834000 15.9994 0 659 WT1 3196 TIP3 H1 HT 0.417000 1.0080 0 660 WT1 3196 TIP3 H2 HT 0.417000 1.0080 0 661 WT1 3215 TIP3 OH2 OT -0.834000 15.9994 0 662 WT1 3215 TIP3 H1 HT 0.417000 1.0080 0 663 WT1 3215 TIP3 H2 HT 0.417000 1.0080 0 664 WT1 3218 TIP3 OH2 OT -0.834000 15.9994 0 665 WT1 3218 TIP3 H1 HT 0.417000 1.0080 0 666 WT1 3218 TIP3 H2 HT 0.417000 1.0080 0 667 WT1 3223 TIP3 OH2 OT -0.834000 15.9994 0 668 WT1 3223 TIP3 H1 HT 0.417000 1.0080 0 669 WT1 3223 TIP3 H2 HT 0.417000 1.0080 0 670 WT1 3237 TIP3 OH2 OT -0.834000 15.9994 0 671 WT1 3237 TIP3 H1 HT 0.417000 1.0080 0 672 WT1 3237 TIP3 H2 HT 0.417000 1.0080 0 673 WT1 3242 TIP3 OH2 OT -0.834000 15.9994 0 674 WT1 3242 TIP3 H1 HT 0.417000 1.0080 0 675 WT1 3242 TIP3 H2 HT 0.417000 1.0080 0 676 WT1 3304 TIP3 OH2 OT -0.834000 15.9994 0 677 WT1 3304 TIP3 H1 HT 0.417000 1.0080 0 678 WT1 3304 TIP3 H2 HT 0.417000 1.0080 0 679 WT1 3426 TIP3 OH2 OT -0.834000 15.9994 0 680 WT1 3426 TIP3 H1 HT 0.417000 1.0080 0 681 WT1 3426 TIP3 H2 HT 0.417000 1.0080 0 682 WT1 3442 TIP3 OH2 OT -0.834000 15.9994 0 683 WT1 3442 TIP3 H1 HT 0.417000 1.0080 0 684 WT1 3442 TIP3 H2 HT 0.417000 1.0080 0 685 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0 686 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0 687 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0 688 WT1 3526 TIP3 OH2 OT -0.834000 15.9994 0 689 WT1 3526 TIP3 H1 HT 0.417000 1.0080 0 690 WT1 3526 TIP3 H2 HT 0.417000 1.0080 0 691 WT1 3527 TIP3 OH2 OT -0.834000 15.9994 0 692 WT1 3527 TIP3 H1 HT 0.417000 1.0080 0 693 WT1 3527 TIP3 H2 HT 0.417000 1.0080 0 694 WT1 3534 TIP3 OH2 OT -0.834000 15.9994 0 695 WT1 3534 TIP3 H1 HT 0.417000 1.0080 0 696 WT1 3534 TIP3 H2 HT 0.417000 1.0080 0 697 WT1 3548 TIP3 OH2 OT -0.834000 15.9994 0 698 WT1 3548 TIP3 H1 HT 0.417000 1.0080 0 699 WT1 3548 TIP3 H2 HT 0.417000 1.0080 0 700 WT1 3554 TIP3 OH2 OT -0.834000 15.9994 0 701 WT1 3554 TIP3 H1 HT 0.417000 1.0080 0 702 WT1 3554 TIP3 H2 HT 0.417000 1.0080 0 703 WT1 3575 TIP3 OH2 OT -0.834000 15.9994 0 704 WT1 3575 TIP3 H1 HT 0.417000 1.0080 0 705 WT1 3575 TIP3 H2 HT 0.417000 1.0080 0 706 WT1 3596 TIP3 OH2 OT -0.834000 15.9994 0 707 WT1 3596 TIP3 H1 HT 0.417000 1.0080 0 708 WT1 3596 TIP3 H2 HT 0.417000 1.0080 0 709 WT1 3597 TIP3 OH2 OT -0.834000 15.9994 0 710 WT1 3597 TIP3 H1 HT 0.417000 1.0080 0 711 WT1 3597 TIP3 H2 HT 0.417000 1.0080 0 712 WT1 3619 TIP3 OH2 OT -0.834000 15.9994 0 713 WT1 3619 TIP3 H1 HT 0.417000 1.0080 0 714 WT1 3619 TIP3 H2 HT 0.417000 1.0080 0 715 WT1 3650 TIP3 OH2 OT -0.834000 15.9994 0 716 WT1 3650 TIP3 H1 HT 0.417000 1.0080 0 717 WT1 3650 TIP3 H2 HT 0.417000 1.0080 0 718 WT1 3653 TIP3 OH2 OT -0.834000 15.9994 0 719 WT1 3653 TIP3 H1 HT 0.417000 1.0080 0 720 WT1 3653 TIP3 H2 HT 0.417000 1.0080 0 721 WT1 3933 TIP3 OH2 OT -0.834000 15.9994 0 722 WT1 3933 TIP3 H1 HT 0.417000 1.0080 0 723 WT1 3933 TIP3 H2 HT 0.417000 1.0080 0 724 WT1 3951 TIP3 OH2 OT -0.834000 15.9994 0 725 WT1 3951 TIP3 H1 HT 0.417000 1.0080 0 726 WT1 3951 TIP3 H2 HT 0.417000 1.0080 0 727 WT1 3991 TIP3 OH2 OT -0.834000 15.9994 0 728 WT1 3991 TIP3 H1 HT 0.417000 1.0080 0 729 WT1 3991 TIP3 H2 HT 0.417000 1.0080 0 730 WT1 3995 TIP3 OH2 OT -0.834000 15.9994 0 731 WT1 3995 TIP3 H1 HT 0.417000 1.0080 0 732 WT1 3995 TIP3 H2 HT 0.417000 1.0080 0 733 WT1 3996 TIP3 OH2 OT -0.834000 15.9994 0 734 WT1 3996 TIP3 H1 HT 0.417000 1.0080 0 735 WT1 3996 TIP3 H2 HT 0.417000 1.0080 0 736 WT1 4009 TIP3 OH2 OT -0.834000 15.9994 0 737 WT1 4009 TIP3 H1 HT 0.417000 1.0080 0 738 WT1 4009 TIP3 H2 HT 0.417000 1.0080 0 739 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0 740 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0 741 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0 742 WT1 4036 TIP3 OH2 OT -0.834000 15.9994 0 743 WT1 4036 TIP3 H1 HT 0.417000 1.0080 0 744 WT1 4036 TIP3 H2 HT 0.417000 1.0080 0 745 WT1 4037 TIP3 OH2 OT -0.834000 15.9994 0 746 WT1 4037 TIP3 H1 HT 0.417000 1.0080 0 747 WT1 4037 TIP3 H2 HT 0.417000 1.0080 0 748 WT1 4039 TIP3 OH2 OT -0.834000 15.9994 0 749 WT1 4039 TIP3 H1 HT 0.417000 1.0080 0 750 WT1 4039 TIP3 H2 HT 0.417000 1.0080 0 751 WT1 4074 TIP3 OH2 OT -0.834000 15.9994 0 752 WT1 4074 TIP3 H1 HT 0.417000 1.0080 0 753 WT1 4074 TIP3 H2 HT 0.417000 1.0080 0 754 WT1 4081 TIP3 OH2 OT -0.834000 15.9994 0 755 WT1 4081 TIP3 H1 HT 0.417000 1.0080 0 756 WT1 4081 TIP3 H2 HT 0.417000 1.0080 0 757 WT1 4104 TIP3 OH2 OT -0.834000 15.9994 0 758 WT1 4104 TIP3 H1 HT 0.417000 1.0080 0 759 WT1 4104 TIP3 H2 HT 0.417000 1.0080 0 760 WT1 4141 TIP3 OH2 OT -0.834000 15.9994 0 761 WT1 4141 TIP3 H1 HT 0.417000 1.0080 0 762 WT1 4141 TIP3 H2 HT 0.417000 1.0080 0 763 WT1 4480 TIP3 OH2 OT -0.834000 15.9994 0 764 WT1 4480 TIP3 H1 HT 0.417000 1.0080 0 765 WT1 4480 TIP3 H2 HT 0.417000 1.0080 0 766 WT1 4519 TIP3 OH2 OT -0.834000 15.9994 0 767 WT1 4519 TIP3 H1 HT 0.417000 1.0080 0 768 WT1 4519 TIP3 H2 HT 0.417000 1.0080 0 769 WT1 4798 TIP3 OH2 OT -0.834000 15.9994 0 770 WT1 4798 TIP3 H1 HT 0.417000 1.0080 0 771 WT1 4798 TIP3 H2 HT 0.417000 1.0080 0 772 WT1 4809 TIP3 OH2 OT -0.834000 15.9994 0 773 WT1 4809 TIP3 H1 HT 0.417000 1.0080 0 774 WT1 4809 TIP3 H2 HT 0.417000 1.0080 0 775 WT1 4849 TIP3 OH2 OT -0.834000 15.9994 0 776 WT1 4849 TIP3 H1 HT 0.417000 1.0080 0 777 WT1 4849 TIP3 H2 HT 0.417000 1.0080 0 778 WT1 4857 TIP3 OH2 OT -0.834000 15.9994 0 779 WT1 4857 TIP3 H1 HT 0.417000 1.0080 0 780 WT1 4857 TIP3 H2 HT 0.417000 1.0080 0 781 WT1 4981 TIP3 OH2 OT -0.834000 15.9994 0 782 WT1 4981 TIP3 H1 HT 0.417000 1.0080 0 783 WT1 4981 TIP3 H2 HT 0.417000 1.0080 0 784 WT1 5320 TIP3 OH2 OT -0.834000 15.9994 0 785 WT1 5320 TIP3 H1 HT 0.417000 1.0080 0 786 WT1 5320 TIP3 H2 HT 0.417000 1.0080 0 787 WT1 5341 TIP3 OH2 OT -0.834000 15.9994 0 788 WT1 5341 TIP3 H1 HT 0.417000 1.0080 0 789 WT1 5341 TIP3 H2 HT 0.417000 1.0080 0 790 WT1 5356 TIP3 OH2 OT -0.834000 15.9994 0 791 WT1 5356 TIP3 H1 HT 0.417000 1.0080 0 792 WT1 5356 TIP3 H2 HT 0.417000 1.0080 0 793 WT1 5901 TIP3 OH2 OT -0.834000 15.9994 0 794 WT1 5901 TIP3 H1 HT 0.417000 1.0080 0 795 WT1 5901 TIP3 H2 HT 0.417000 1.0080 0 796 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0 797 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0 798 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0 799 WT1 6671 TIP3 OH2 OT -0.834000 15.9994 0 800 WT1 6671 TIP3 H1 HT 0.417000 1.0080 0 801 WT1 6671 TIP3 H2 HT 0.417000 1.0080 0 802 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0 803 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0 804 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0 805 WT1 7479 TIP3 OH2 OT -0.834000 15.9994 0 806 WT1 7479 TIP3 H1 HT 0.417000 1.0080 0 807 WT1 7479 TIP3 H2 HT 0.417000 1.0080 0 808 WT1 7510 TIP3 OH2 OT -0.834000 15.9994 0 809 WT1 7510 TIP3 H1 HT 0.417000 1.0080 0 810 WT1 7510 TIP3 H2 HT 0.417000 1.0080 0 811 WT1 7563 TIP3 OH2 OT -0.834000 15.9994 0 812 WT1 7563 TIP3 H1 HT 0.417000 1.0080 0 813 WT1 7563 TIP3 H2 HT 0.417000 1.0080 0 814 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0 815 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0 816 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0 817 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0 818 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0 819 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0 820 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0 821 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0 822 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0 823 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0 824 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0 825 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0 826 WT1 8029 TIP3 OH2 OT -0.834000 15.9994 0 827 WT1 8029 TIP3 H1 HT 0.417000 1.0080 0 828 WT1 8029 TIP3 H2 HT 0.417000 1.0080 0 829 WT1 8364 TIP3 OH2 OT -0.834000 15.9994 0 830 WT1 8364 TIP3 H1 HT 0.417000 1.0080 0 831 WT1 8364 TIP3 H2 HT 0.417000 1.0080 0 832 WT1 8403 TIP3 OH2 OT -0.834000 15.9994 0 833 WT1 8403 TIP3 H1 HT 0.417000 1.0080 0 834 WT1 8403 TIP3 H2 HT 0.417000 1.0080 0 835 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0 836 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0 837 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0 838 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0 839 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0 840 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0 841 WT1 8466 TIP3 OH2 OT -0.834000 15.9994 0 842 WT1 8466 TIP3 H1 HT 0.417000 1.0080 0 843 WT1 8466 TIP3 H2 HT 0.417000 1.0080 0 844 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0 845 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0 846 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0 847 WT1 8528 TIP3 OH2 OT -0.834000 15.9994 0 848 WT1 8528 TIP3 H1 HT 0.417000 1.0080 0 849 WT1 8528 TIP3 H2 HT 0.417000 1.0080 0 850 WT1 8536 TIP3 OH2 OT -0.834000 15.9994 0 851 WT1 8536 TIP3 H1 HT 0.417000 1.0080 0 852 WT1 8536 TIP3 H2 HT 0.417000 1.0080 0 853 WT1 8548 TIP3 OH2 OT -0.834000 15.9994 0 854 WT1 8548 TIP3 H1 HT 0.417000 1.0080 0 855 WT1 8548 TIP3 H2 HT 0.417000 1.0080 0 856 WT1 8556 TIP3 OH2 OT -0.834000 15.9994 0 857 WT1 8556 TIP3 H1 HT 0.417000 1.0080 0 858 WT1 8556 TIP3 H2 HT 0.417000 1.0080 0 859 WT1 8760 TIP3 OH2 OT -0.834000 15.9994 0 860 WT1 8760 TIP3 H1 HT 0.417000 1.0080 0 861 WT1 8760 TIP3 H2 HT 0.417000 1.0080 0 862 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0 863 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0 864 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0 865 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0 866 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0 867 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0 868 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0 869 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0 870 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0 871 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0 872 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0 873 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0 874 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0 875 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0 876 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0 877 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0 878 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0 879 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0 880 WT1 8887 TIP3 OH2 OT -0.834000 15.9994 0 881 WT1 8887 TIP3 H1 HT 0.417000 1.0080 0 882 WT1 8887 TIP3 H2 HT 0.417000 1.0080 0 883 WT1 8903 TIP3 OH2 OT -0.834000 15.9994 0 884 WT1 8903 TIP3 H1 HT 0.417000 1.0080 0 885 WT1 8903 TIP3 H2 HT 0.417000 1.0080 0 886 WT1 8905 TIP3 OH2 OT -0.834000 15.9994 0 887 WT1 8905 TIP3 H1 HT 0.417000 1.0080 0 888 WT1 8905 TIP3 H2 HT 0.417000 1.0080 0 889 WT1 8931 TIP3 OH2 OT -0.834000 15.9994 0 890 WT1 8931 TIP3 H1 HT 0.417000 1.0080 0 891 WT1 8931 TIP3 H2 HT 0.417000 1.0080 0 892 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0 893 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0 894 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0 895 WT1 8949 TIP3 OH2 OT -0.834000 15.9994 0 896 WT1 8949 TIP3 H1 HT 0.417000 1.0080 0 897 WT1 8949 TIP3 H2 HT 0.417000 1.0080 0 898 WT1 8956 TIP3 OH2 OT -0.834000 15.9994 0 899 WT1 8956 TIP3 H1 HT 0.417000 1.0080 0 900 WT1 8956 TIP3 H2 HT 0.417000 1.0080 0 901 WT1 8977 TIP3 OH2 OT -0.834000 15.9994 0 902 WT1 8977 TIP3 H1 HT 0.417000 1.0080 0 903 WT1 8977 TIP3 H2 HT 0.417000 1.0080 0 904 WT1 8988 TIP3 OH2 OT -0.834000 15.9994 0 905 WT1 8988 TIP3 H1 HT 0.417000 1.0080 0 906 WT1 8988 TIP3 H2 HT 0.417000 1.0080 0 907 WT1 9082 TIP3 OH2 OT -0.834000 15.9994 0 908 WT1 9082 TIP3 H1 HT 0.417000 1.0080 0 909 WT1 9082 TIP3 H2 HT 0.417000 1.0080 0 910 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0 911 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0 912 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0 913 WT1 9226 TIP3 OH2 OT -0.834000 15.9994 0 914 WT1 9226 TIP3 H1 HT 0.417000 1.0080 0 915 WT1 9226 TIP3 H2 HT 0.417000 1.0080 0 916 WT1 9241 TIP3 OH2 OT -0.834000 15.9994 0 917 WT1 9241 TIP3 H1 HT 0.417000 1.0080 0 918 WT1 9241 TIP3 H2 HT 0.417000 1.0080 0 919 WT1 9250 TIP3 OH2 OT -0.834000 15.9994 0 920 WT1 9250 TIP3 H1 HT 0.417000 1.0080 0 921 WT1 9250 TIP3 H2 HT 0.417000 1.0080 0 635 !NBOND: bonds 1 2 2 3 2 4 4 6 4 5 6 8 6 7 8 9 8 10 10 12 10 11 12 14 12 13 14 15 14 16 16 18 16 17 18 20 18 19 20 21 20 22 22 24 22 23 24 26 24 25 26 27 26 28 28 30 28 29 30 32 30 31 32 33 32 34 34 36 34 35 36 38 36 37 38 39 38 40 40 42 40 41 42 44 42 43 44 45 44 46 46 48 46 47 48 50 48 49 50 51 50 52 52 54 52 53 54 56 54 55 56 57 56 58 58 60 58 59 60 62 60 61 62 63 62 64 64 66 64 65 67 68 67 69 70 71 70 72 73 74 73 75 76 77 76 78 79 80 79 81 82 83 82 84 85 86 85 87 88 89 88 90 91 92 91 93 94 95 94 96 97 98 97 99 100 101 100 102 103 104 103 105 106 107 106 108 109 110 109 111 112 113 112 114 115 116 115 117 118 119 118 120 121 122 121 123 124 125 124 126 127 128 127 129 130 131 130 132 133 134 133 135 136 137 136 138 139 140 139 141 142 143 142 144 145 146 145 147 148 149 148 150 151 152 151 153 154 155 154 156 157 158 157 159 160 161 160 162 163 164 163 165 166 167 166 168 169 170 169 171 172 173 172 174 175 176 175 177 178 179 178 180 181 182 181 183 184 185 184 186 187 188 187 189 190 191 190 192 193 194 193 195 196 197 196 198 199 200 199 201 202 203 202 204 205 206 205 207 208 209 208 210 211 212 211 213 214 215 214 216 217 218 217 219 220 221 220 222 223 224 223 225 226 227 226 228 229 230 229 231 232 233 232 234 235 236 235 237 238 239 238 240 241 242 241 243 244 245 244 246 247 248 247 249 250 251 250 252 253 254 253 255 256 257 256 258 259 260 259 261 262 263 262 264 265 266 265 267 268 269 268 270 271 272 271 273 274 275 274 276 277 278 277 279 280 281 280 282 283 284 283 285 286 287 286 288 289 290 289 291 292 293 292 294 295 296 295 297 298 299 298 300 301 302 301 303 304 305 304 306 307 308 307 309 310 311 310 312 313 314 313 315 316 317 316 318 319 320 319 321 322 323 322 324 325 326 325 327 328 329 328 330 331 332 331 333 334 335 334 336 337 338 337 339 340 341 340 342 343 344 343 345 346 347 346 348 349 350 349 351 352 353 352 354 355 356 355 357 358 359 358 360 361 362 361 363 364 365 364 366 367 368 367 369 370 371 370 372 373 374 373 375 376 377 376 378 379 380 379 381 382 383 382 384 385 386 385 387 388 389 388 390 391 392 391 393 394 395 394 396 397 398 397 399 400 401 400 402 403 404 403 405 406 407 406 408 409 410 409 411 412 413 412 414 415 416 415 417 418 419 418 420 421 422 421 423 424 425 424 426 427 428 427 429 430 431 430 432 433 434 433 435 436 437 436 438 439 440 439 441 442 443 442 444 445 446 445 447 448 449 448 450 451 452 451 453 454 455 454 456 457 458 457 459 460 461 460 462 463 464 463 465 466 467 466 468 469 470 469 471 472 473 472 474 475 476 475 477 478 479 478 480 481 482 481 483 484 485 484 486 487 488 487 489 490 491 490 492 493 494 493 495 496 497 496 498 499 500 499 501 502 503 502 504 505 506 505 507 508 509 508 510 511 512 511 513 514 515 514 516 517 518 517 519 520 521 520 522 523 524 523 525 526 527 526 528 529 530 529 531 532 533 532 534 535 536 535 537 538 539 538 540 541 542 541 543 544 545 544 546 547 548 547 549 550 551 550 552 553 554 553 555 556 557 556 558 559 560 559 561 562 563 562 564 565 566 565 567 568 569 568 570 571 572 571 573 574 575 574 576 577 578 577 579 580 581 580 582 583 584 583 585 586 587 586 588 589 590 589 591 592 593 592 594 595 596 595 597 598 599 598 600 601 602 601 603 604 605 604 606 607 608 607 609 610 611 610 612 613 614 613 615 616 617 616 618 619 620 619 621 622 623 622 624 625 626 625 627 628 629 628 630 631 632 631 633 634 635 634 636 637 638 637 639 640 641 640 642 643 644 643 645 646 647 646 648 649 650 649 651 652 653 652 654 655 656 655 657 658 659 658 660 661 662 661 663 664 665 664 666 667 668 667 669 670 671 670 672 673 674 673 675 676 677 676 678 679 680 679 681 682 683 682 684 685 686 685 687 688 689 688 690 691 692 691 693 694 695 694 696 697 698 697 699 700 701 700 702 703 704 703 705 706 707 706 708 709 710 709 711 712 713 712 714 715 716 715 717 718 719 718 720 721 722 721 723 724 725 724 726 727 728 727 729 730 731 730 732 733 734 733 735 736 737 736 738 739 740 739 741 742 743 742 744 745 746 745 747 748 749 748 750 751 752 751 753 754 755 754 756 757 758 757 759 760 761 760 762 763 764 763 765 766 767 766 768 769 770 769 771 772 773 772 774 775 776 775 777 778 779 778 780 781 782 781 783 784 785 784 786 787 788 787 789 790 791 790 792 793 794 793 795 796 797 796 798 799 800 799 801 802 803 802 804 805 806 805 807 808 809 808 810 811 812 811 813 814 815 814 816 817 818 817 819 820 821 820 822 823 824 823 825 826 827 826 828 829 830 829 831 832 833 832 834 835 836 835 837 838 839 838 840 841 842 841 843 844 845 844 846 847 848 847 849 850 851 850 852 853 854 853 855 856 857 856 858 859 860 859 861 862 863 862 864 865 866 865 867 868 869 868 870 871 872 871 873 874 875 874 876 877 878 877 879 880 881 880 882 883 884 883 885 886 887 886 888 889 890 889 891 892 893 892 894 895 896 895 897 898 899 898 900 901 902 901 903 904 905 904 906 907 908 907 909 910 911 910 912 913 914 913 915 916 917 916 918 919 920 919 921 381 !NTHETA: angles 1 2 3 1 2 4 2 4 6 2 4 5 3 2 4 4 6 8 4 6 7 6 4 5 6 8 9 6 8 10 8 6 7 8 10 12 8 10 11 9 8 10 10 12 14 10 12 13 12 10 11 12 14 15 12 14 16 14 12 13 14 16 18 14 16 17 15 14 16 16 18 20 16 18 19 18 16 17 18 20 21 18 20 22 20 18 19 20 22 24 20 22 23 21 20 22 22 24 26 22 24 25 24 22 23 24 26 27 24 26 28 26 24 25 26 28 30 26 28 29 27 26 28 28 30 32 28 30 31 30 28 29 30 32 33 30 32 34 32 30 31 32 34 36 32 34 35 33 32 34 34 36 38 34 36 37 36 34 35 36 38 39 36 38 40 38 36 37 38 40 42 38 40 41 39 38 40 40 42 44 40 42 43 42 40 41 42 44 45 42 44 46 44 42 43 44 46 48 44 46 47 45 44 46 46 48 50 46 48 49 48 46 47 48 50 51 48 50 52 50 48 49 50 52 54 50 52 53 51 50 52 52 54 56 52 54 55 54 52 53 54 56 57 54 56 58 56 54 55 56 58 60 56 58 59 57 56 58 58 60 62 58 60 61 60 58 59 60 62 63 60 62 64 62 60 61 62 64 66 62 64 65 63 62 64 66 64 65 68 67 69 71 70 72 74 73 75 77 76 78 80 79 81 83 82 84 86 85 87 89 88 90 92 91 93 95 94 96 98 97 99 101 100 102 104 103 105 107 106 108 110 109 111 113 112 114 116 115 117 119 118 120 122 121 123 125 124 126 128 127 129 131 130 132 134 133 135 137 136 138 140 139 141 143 142 144 146 145 147 149 148 150 152 151 153 155 154 156 158 157 159 161 160 162 164 163 165 167 166 168 170 169 171 173 172 174 176 175 177 179 178 180 182 181 183 185 184 186 188 187 189 191 190 192 194 193 195 197 196 198 200 199 201 203 202 204 206 205 207 209 208 210 212 211 213 215 214 216 218 217 219 221 220 222 224 223 225 227 226 228 230 229 231 233 232 234 236 235 237 239 238 240 242 241 243 245 244 246 248 247 249 251 250 252 254 253 255 257 256 258 260 259 261 263 262 264 266 265 267 269 268 270 272 271 273 275 274 276 278 277 279 281 280 282 284 283 285 287 286 288 290 289 291 293 292 294 296 295 297 299 298 300 302 301 303 305 304 306 308 307 309 311 310 312 314 313 315 317 316 318 320 319 321 323 322 324 326 325 327 329 328 330 332 331 333 335 334 336 338 337 339 341 340 342 344 343 345 347 346 348 350 349 351 353 352 354 356 355 357 359 358 360 362 361 363 365 364 366 368 367 369 371 370 372 374 373 375 377 376 378 380 379 381 383 382 384 386 385 387 389 388 390 392 391 393 395 394 396 398 397 399 401 400 402 404 403 405 407 406 408 410 409 411 413 412 414 416 415 417 419 418 420 422 421 423 425 424 426 428 427 429 431 430 432 434 433 435 437 436 438 440 439 441 443 442 444 446 445 447 449 448 450 452 451 453 455 454 456 458 457 459 461 460 462 464 463 465 467 466 468 470 469 471 473 472 474 476 475 477 479 478 480 482 481 483 485 484 486 488 487 489 491 490 492 494 493 495 497 496 498 500 499 501 503 502 504 506 505 507 509 508 510 512 511 513 515 514 516 518 517 519 521 520 522 524 523 525 527 526 528 530 529 531 533 532 534 536 535 537 539 538 540 542 541 543 545 544 546 548 547 549 551 550 552 554 553 555 557 556 558 560 559 561 563 562 564 566 565 567 569 568 570 572 571 573 575 574 576 578 577 579 581 580 582 584 583 585 587 586 588 590 589 591 593 592 594 596 595 597 599 598 600 602 601 603 605 604 606 608 607 609 611 610 612 614 613 615 617 616 618 620 619 621 623 622 624 626 625 627 629 628 630 632 631 633 635 634 636 638 637 639 641 640 642 644 643 645 647 646 648 650 649 651 653 652 654 656 655 657 659 658 660 662 661 663 665 664 666 668 667 669 671 670 672 674 673 675 677 676 678 680 679 681 683 682 684 686 685 687 689 688 690 692 691 693 695 694 696 698 697 699 701 700 702 704 703 705 707 706 708 710 709 711 713 712 714 716 715 717 719 718 720 722 721 723 725 724 726 728 727 729 731 730 732 734 733 735 737 736 738 740 739 741 743 742 744 746 745 747 749 748 750 752 751 753 755 754 756 758 757 759 761 760 762 764 763 765 767 766 768 770 769 771 773 772 774 776 775 777 779 778 780 782 781 783 785 784 786 788 787 789 791 790 792 794 793 795 797 796 798 800 799 801 803 802 804 806 805 807 809 808 810 812 811 813 815 814 816 818 817 819 821 820 822 824 823 825 827 826 828 830 829 831 833 832 834 836 835 837 839 838 840 842 841 843 845 844 846 848 847 849 851 850 852 854 853 855 857 856 858 860 859 861 863 862 864 866 865 867 869 868 870 872 871 873 875 874 876 878 877 879 881 880 882 884 883 885 887 886 888 890 889 891 893 892 894 896 895 897 899 898 900 902 901 903 905 904 906 908 907 909 911 910 912 914 913 915 917 916 918 920 919 921 31 !NPHI: dihedrals 1 2 4 6 2 4 6 8 4 6 8 10 6 8 10 12 8 10 12 14 10 12 14 16 12 14 16 18 14 16 18 20 16 18 20 22 18 20 22 24 20 22 24 26 22 24 26 28 24 26 28 30 26 28 30 32 28 30 32 34 30 32 34 36 32 34 36 38 34 36 38 40 36 38 40 42 38 40 42 44 40 42 44 46 42 44 46 48 44 46 48 50 46 48 50 52 48 50 52 54 50 52 54 56 52 54 56 58 54 56 58 60 56 58 60 62 58 60 62 64 60 62 64 66 32 !NIMPHI: impropers 2 1 4 3 4 2 6 5 6 4 8 7 8 6 10 9 10 8 12 11 12 10 14 13 14 12 16 15 16 14 18 17 18 16 20 19 20 18 22 21 22 20 24 23 24 22 26 25 26 24 28 27 28 26 30 29 30 28 32 31 32 30 34 33 34 32 36 35 36 34 38 37 38 36 40 39 40 38 42 41 42 40 44 43 44 42 46 45 46 44 48 47 48 46 50 49 50 48 52 51 52 50 54 53 54 52 56 55 56 54 58 57 58 56 60 59 60 58 62 61 62 60 64 63 64 62 66 65 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0