1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465
|
%VERSION VERSION_STAMP = V0001.000 DATE = 07/12/13 08:41:58
%FLAG TITLE
%FORMAT(20a4)
ACE
%FLAG POINTERS
%FORMAT(10I8)
66 8 34 30 73 37 129 80 0 0
307 9 30 37 80 13 25 22 9 0
0 0 0 0 0 0 0 0 10 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 SG C O N H CH3 HH31
HH32HH33HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O N H
CH3 HH31HH32HH33HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 SG C O
N H CH3 HH31HH32HH33
%FLAG CHARGE
%FORMAT(5E16.8)
2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 7.81736670E-01 1.39582818E+00
-1.43956170E+00 1.65822930E+00 1.65822930E+00 -1.96983063E+00 1.08841798E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00
1.77849648E+00 1.77849648E+00 2.04636429E+00 -6.67300626E+00 2.04636429E+00
2.04636429E+00 1.08823576E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00
6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00
1.09880469E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00
-2.71512270E+00 1.77849648E+00 1.77849648E+00 1.77849648E+00 2.04636429E+00
-6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01 -1.03484442E+01
-7.57501011E+00 4.95464337E+00 7.81736670E-01 1.39582818E+00 -1.43956170E+00
1.65822930E+00 1.65822930E+00 -1.96983063E+00 1.08841798E+01 -1.03484442E+01
-7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00 1.77849648E+00
1.77849648E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
1 6 1 1 6 8 7 1 6 1
6 1 1 16 6 8 7 1 6 1
1 1 1 6 1 1 6 8 7 1
6 1 6 1 1 1 6 8 7 1
6 1 1 1 1 6 1 1 6 8
7 1 6 1 6 1 1 16 6 8
7 1 6 1 1 1
%FLAG MASS
%FORMAT(5E16.8)
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 1 1 3 4 5 6 2 7
2 7 7 8 3 4 5 6 2 7
7 7 1 2 1 1 3 4 5 6
2 7 2 1 1 1 3 4 5 6
2 7 7 7 1 2 1 1 3 4
5 6 2 7 2 7 7 8 3 4
5 6 2 7 7 7
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
6 7 4 3 7 3 10 4 11 7
8 4 3 6 7 3 5 4 3 2
1 1 6 7 4 3 7 3 10 4
10 7 6 3 2 1 7 3 5 4
3 2 1 1 6 7 4 3 7 3
10 4 10 7 6 3 2 1 7 3
5 4 3 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 2 3
5 8 12 17 23 30 4 5 6 9
13 18 24 31 7 8 9 10 14 19
25 32 11 12 13 14 15 20 26 33
16 17 18 19 20 21 27 34 22 23
24 25 26 27 28 35 29 30 31 32
33 34 35 36
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ACE CYX NME ACE ALA NME ACE CYX NME
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 7 17 23 29 39 45 51 61
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
4.34000000E+02 3.37000000E+02 3.40000000E+02 3.37000000E+02 3.40000000E+02
3.10000000E+02 2.27000000E+02 1.66000000E+02 3.17000000E+02 4.90000000E+02
5.70000000E+02 3.40000000E+02 3.17000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.01000000E+00 1.44900000E+00 1.09000000E+00 1.44900000E+00 1.09000000E+00
1.52600000E+00 1.81000000E+00 2.03800000E+00 1.52200000E+00 1.33500000E+00
1.22900000E+00 1.09000000E+00 1.52200000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 7.00000000E+01
5.00000000E+01 8.00000000E+01 5.00000000E+01 6.80000000E+01 5.00000000E+01
5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01
5.00000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 7.00000000E+01
3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.06018753E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 2.03505478E+00
1.91113635E+00 1.91462701E+00 1.91113635E+00 1.80990721E+00 1.91113635E+00
2.00189351E+00 1.91113635E+00 1.92160833E+00 1.91113635E+00 1.93906163E+00
2.09439600E+00 2.12755727E+00 2.10137732E+00 2.14501057E+00 2.03505478E+00
1.91113635E+00 1.91113635E+00 2.12755727E+00 2.10137732E+00 1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
0.00000000E+00 4.50000000E-01 1.58000000E+00 5.50000000E-01 0.00000000E+00
3.33333333E-01 2.50000000E+00 2.00000000E-01 2.00000000E-01 4.00000000E-01
3.50000000E+00 6.00000000E-01 1.55555556E-01 8.00000000E-01 8.00000000E-02
2.00000000E+00 2.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01
1.10000000E+00 1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00
3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05
8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05
8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05
1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03
1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04
6.20665997E+04 5.94667300E+01 3.25969625E+03 2.02461849E+05 2.09861767E+06
1.86068943E+06 1.32911052E+06 2.01562190E+06 5.97860700E+03 1.42791446E+05
4.19430400E+06
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02
5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02
1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02
2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01
9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01
1.13252061E+02 1.93248820E+00 1.43076527E+01 2.25248294E+02 1.17824605E+03
1.04466382E+03 1.10369829E+03 1.28923404E+03 3.87070358E+01 1.89165096E+02
2.04800000E+03
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
51 48 1 57 54 3 60 54 3 63
54 3 21 18 1 27 24 5 33 30
3 36 30 3 3 0 12 6 3 12
9 3 12 69 66 12 72 69 12 75
69 12 87 84 1 93 90 5 99 96
12 102 96 12 105 96 12 117 114 1
123 120 3 126 120 3 129 120 3 135
132 12 138 135 12 141 135 12 153 150
1 159 156 5 165 162 3 168 162 3
183 180 1 189 186 3 192 186 3 195
186 3
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
54 48 2 24 18 4 30 24 6 39
30 7 39 171 8 42 24 9 42 48
10 45 42 11 12 3 13 12 18 10
15 12 11 78 69 13 78 84 10 81
78 11 90 84 4 96 90 6 108 90
9 108 114 10 111 108 11 120 114 2
144 135 13 144 150 10 147 144 11 156
150 4 162 156 6 171 162 7 174 156
9 174 180 10 177 174 11 186 180 2
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
54 48 51 1 57 54 48 2 60 54
48 2 60 54 57 3 63 54 48 2
63 54 57 3 63 54 60 3 24 18
21 4 27 24 18 6 30 24 27 8
33 30 24 10 36 30 24 10 36 30
33 3 39 30 33 12 39 30 36 12
42 24 27 14 42 48 51 16 6 3
0 21 9 3 0 21 9 3 6 21
12 3 0 22 12 3 6 22 12 3
9 22 12 18 21 16 72 69 66 21
75 69 66 21 75 69 72 21 78 69
66 22 78 69 72 22 78 69 75 22
78 84 87 16 90 84 87 4 93 90
84 6 96 90 93 8 99 96 90 25
102 96 90 25 102 96 99 21 105 96
90 25 105 96 99 21 105 96 102 21
108 90 93 14 108 114 117 16 120 114
117 1 123 120 114 2 126 120 114 2
126 120 123 3 129 120 114 2 129 120
123 3 129 120 126 3 138 135 132 21
141 135 132 21 141 135 138 21 144 135
132 22 144 135 138 22 144 135 141 22
144 150 153 16 156 150 153 4 159 156
150 6 162 156 159 8 165 162 156 10
168 162 156 10 168 162 165 3 171 162
165 12 171 162 168 12 174 156 159 14
174 180 183 16 186 180 183 1 189 186
180 2 192 186 180 2 192 186 189 3
195 186 180 2 195 186 189 3 195 186
192 3
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
24 42 48 5 30 24 18 7 30 39
171 9 39 30 24 11 39 171 162 9
42 24 18 13 42 24 30 15 42 48
54 17 45 42 24 18 45 42 48 19
3 12 18 20 12 18 24 23 15 12
3 24 15 12 18 19 69 78 84 20
78 84 90 23 81 78 69 24 81 78
84 19 90 108 114 5 96 90 84 7
108 90 84 13 108 90 96 15 108 114
120 17 111 108 90 18 111 108 114 19
135 144 150 20 144 150 156 23 147 144
135 24 147 144 150 19 156 174 180 5
162 156 150 7 171 162 156 11 174 156
150 13 174 156 162 15 174 180 186 17
177 174 156 18 177 174 180 19
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
57 54 48 51 1 60 54 48 51 1
63 54 48 51 1 24 42 48 51 7
27 24 18 21 1 27 24 42 48 1
30 24 18 21 1 33 30 24 18 13
33 30 24 27 13 33 30 39 171 6
36 30 24 18 13 36 30 24 27 13
36 30 39 171 6 39 30 24 27 13
39 171 162 165 6 39 171 162 168 6
42 24 18 21 1 42 24 30 33 13
42 24 30 36 13 42 48 54 57 1
42 48 54 60 1 42 48 54 63 1
45 42 24 27 14 45 42 -24 27 1
45 42 -24 27 15 45 42 48 51 16
45 42 -48 51 7 0 3 12 18 1
3 12 18 21 7 6 3 12 18 1
9 3 12 18 1 12 18 24 27 1
0 3 12 15 14 0 3 -12 15 1
0 3 -12 15 15 15 12 3 6 14
15 12 -3 6 1 15 12 -3 6 15
15 12 3 9 14 15 12 -3 9 1
15 12 -3 9 15 15 12 18 21 16
15 12 -18 21 7 66 69 78 84 1
69 78 84 87 7 72 69 78 84 1
75 69 78 84 1 78 84 90 93 1
81 78 69 66 14 81 78 -69 66 1
81 78 -69 66 15 81 78 69 72 14
81 78 -69 72 1 81 78 -69 72 15
81 78 69 75 14 81 78 -69 75 1
81 78 -69 75 15 81 78 84 87 16
81 78 -84 87 7 90 108 114 117 7
93 90 84 87 1 93 90 108 114 1
96 90 84 87 1 99 96 90 84 13
99 96 90 93 13 102 96 90 84 13
102 96 90 93 13 105 96 90 84 13
105 96 90 93 13 108 90 84 87 1
108 90 96 99 13 108 90 96 102 13
108 90 96 105 13 108 114 120 123 1
108 114 120 126 1 108 114 120 129 1
111 108 90 93 14 111 108 -90 93 1
111 108 -90 93 15 111 108 114 117 16
111 108 -114 117 7 123 120 114 117 1
126 120 114 117 1 129 120 114 117 1
132 135 144 150 1 135 144 150 153 7
138 135 144 150 1 141 135 144 150 1
144 150 156 159 1 147 144 135 132 14
147 144 -135 132 1 147 144 -135 132 15
147 144 135 138 14 147 144 -135 138 1
147 144 -135 138 15 147 144 135 141 14
147 144 -135 141 1 147 144 -135 141 15
147 144 150 153 16 147 144 -150 153 7
156 174 180 183 7 159 156 150 153 1
159 156 174 180 1 162 156 150 153 1
165 162 156 150 13 165 162 156 159 13
168 162 156 150 13 168 162 156 159 13
171 162 156 159 13 174 156 150 153 1
174 156 162 165 13 174 156 162 168 13
174 180 186 189 1 174 180 186 192 1
174 180 186 195 1 177 174 156 159 14
177 174 -156 159 1 177 174 -156 159 15
177 174 180 183 16 177 174 -180 183 7
189 186 180 183 1 192 186 180 183 1
195 186 180 183 1 42 54 -48 -51 21
12 24 -18 -21 21 78 90 -84 -87 21
108 120 -114 -117 21 144 156 -150 -153 21
174 186 -180 -183 21
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
18 24 42 48 2 18 24 -42 48 3
18 24 -42 48 4 18 24 -42 48 5
24 30 39 171 6 24 42 48 54 7
30 24 42 48 8 30 24 -42 48 9
30 24 -42 48 10 30 24 -42 48 5
30 39 171 162 11 30 39 -171 162 12
39 30 24 18 13 39 171 162 156 6
42 24 30 39 13 45 42 24 18 1
45 42 24 30 1 45 42 48 54 7
3 12 18 24 7 12 18 24 30 16
12 18 -24 30 17 12 18 -24 30 10
12 18 -24 30 5 12 18 24 42 18
12 18 -24 42 19 12 18 -24 42 20
12 18 -24 42 5 15 12 18 24 7
69 78 84 90 7 78 84 90 96 16
78 84 -90 96 17 78 84 -90 96 10
78 84 -90 96 5 78 84 90 108 18
78 84 -90 108 19 78 84 -90 108 20
78 84 -90 108 5 81 78 84 90 7
84 90 108 114 2 84 90 -108 114 3
84 90 -108 114 4 84 90 -108 114 5
90 108 114 120 7 96 90 108 114 8
96 90 -108 114 9 96 90 -108 114 10
96 90 -108 114 5 111 108 90 84 1
111 108 90 96 1 111 108 114 120 7
135 144 150 156 7 144 150 156 162 16
144 150 -156 162 17 144 150 -156 162 10
144 150 -156 162 5 144 150 156 174 18
144 150 -156 174 19 144 150 -156 174 20
144 150 -156 174 5 147 144 150 156 7
150 156 174 180 2 150 156 -174 180 3
150 156 -174 180 4 150 156 -174 180 5
156 174 180 186 7 162 156 174 180 8
162 156 -174 180 9 162 156 -174 180 10
162 156 -174 180 5 171 162 156 150 13
174 156 162 171 13 177 174 156 150 1
177 174 156 162 1 177 174 180 186 7
24 48 -42 -45 22 3 18 -12 -15 22
69 84 -78 -81 22 90 114 -108 -111 22
135 150 -144 -147 22 156 180 -174 -177 22
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 3 4 5 6
7 8 9 4 5 6 7 5 6 7
6 7 8 9 10 11 15 7 8 9
8 9 10 11 12 13 14 15 16 17
9 10 11 15 10 11 12 13 14 15
16 17 18 19 58 11 12 13 14 15
16 17 12 13 14 15 16 17 55 58
13 14 15 58 14 15 58 15 53 55
56 57 58 16 17 18 19 20 21 22
17 18 19 18 19 20 21 22 19 20
21 22 20 21 22 21 22 22 0 24
25 26 27 28 29 25 26 27 28 29
30 31 26 27 28 29 27 28 29 28
29 30 31 32 33 37 29 30 31 30
31 32 33 34 35 36 37 38 39 31
32 33 37 32 33 34 35 36 37 38
39 40 41 33 34 35 36 37 38 39
34 35 36 37 38 39 35 36 37 36
37 37 38 39 40 41 42 43 44 39
40 41 40 41 42 43 44 41 42 43
44 42 43 44 43 44 44 0 46 47
48 49 50 51 47 48 49 50 51 52
53 48 49 50 51 49 50 51 50 51
52 53 54 55 59 51 52 53 52 53
54 55 56 57 58 59 60 61 53 54
55 59 54 55 56 57 58 59 60 61
62 63 55 56 57 58 59 60 61 56
57 58 59 60 61 57 58 59 58 59
59 60 61 62 63 64 65 66 61 62
63 62 63 64 65 66 63 64 65 66
64 65 66 65 66 66 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
HC CT HC HC C O N H CX H1 CT H1 H1 S C O N H CT H1
H1 H1 HC CT HC HC C O N H CX H1 CT HC HC HC C O N H
CT H1 H1 H1 HC CT HC HC C O N H CX H1 CT H1 H1 S C O
N H CT H1 H1 H1
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA M E M E 3 E E E M E BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E E M E BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E E M E
BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.80000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
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