%VERSION VERSION_STAMP = V0001.000 DATE = 03/07/06 10:14:32 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 205 8 109 95 245 127 431 252 0 0 1098 18 95 127 252 11 23 22 9 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB1 HB2 HB3 C O N HN1 HN2 %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 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 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 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 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -6.33953817E+00 5.00566581E+00 -4.37335200E+00 2.59849998E+00 -1.71289620E-01 6.59647260E-01 6.59647260E-01 3.40757010E-01 1.87689690E-01 1.87689690E-01 -8.72848170E-01 1.13160483E+00 1.13160483E+00 -2.60578890E-01 2.06823105E+00 2.06823105E+00 -7.02287442E+00 6.19558200E+00 6.19558200E+00 6.19558200E+00 1.33769904E+01 -1.07402236E+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 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 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 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -6.33953817E+00 5.00566581E+00 -4.37335200E+00 2.59849998E+00 -1.71289620E-01 6.59647260E-01 6.59647260E-01 3.40757010E-01 1.87689690E-01 1.87689690E-01 -8.72848170E-01 1.13160483E+00 1.13160483E+00 -2.60578890E-01 2.06823105E+00 2.06823105E+00 -7.02287442E+00 6.19558200E+00 6.19558200E+00 6.19558200E+00 1.33769904E+01 -1.07402236E+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 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 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 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -6.33953817E+00 5.00566581E+00 -4.37335200E+00 2.59849998E+00 -1.71289620E-01 6.59647260E-01 6.59647260E-01 3.40757010E-01 1.87689690E-01 1.87689690E-01 -8.72848170E-01 1.13160483E+00 1.13160483E+00 -2.60578890E-01 2.06823105E+00 2.06823105E+00 -7.02287442E+00 6.19558200E+00 6.19558200E+00 6.19558200E+00 1.33769904E+01 -1.07402236E+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 -8.43692490E+00 4.21846245E+00 4.21846245E+00 %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 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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 8 8 5 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 8 8 5 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 8 8 5 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 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 ALA ALA ALA ALA LYS ALA ALA ALA ALA LYS ALA ALA ALA ALA LYS ALA NHE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 17 27 37 47 69 79 89 99 109 131 141 151 161 171 193 203 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.37000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.44900000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 3.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 2.09439600E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.00000000E-01 8.50000000E-01 8.00000000E-02 1.55555556E-01 7.00000000E-02 1.00000000E-01 1.70000000E+00 2.00000000E+00 1.50000000E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 1.41077189E+03 2.27401052E+04 2.01619733E+04 1.12780457E+04 2.01791425E+04 9.14716912E+00 8.79040886E+02 2.01823541E+02 %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 9.41257003E+00 6.13981767E+01 5.44372326E+01 5.08951803E+01 6.45756063E+01 7.57919667E-01 7.42992380E+00 3.56012899E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 30 33 3 30 36 3 30 39 3 24 27 5 18 21 7 60 63 3 60 66 3 60 69 3 54 57 5 48 51 7 90 93 3 90 96 3 90 99 3 84 87 5 78 81 7 120 123 3 120 126 3 120 129 3 114 117 5 108 111 7 186 189 9 186 192 9 186 195 9 177 180 10 177 183 10 168 171 3 168 174 3 159 162 3 159 165 3 150 153 3 150 156 3 144 147 5 138 141 7 216 219 3 216 222 3 216 225 3 210 213 5 204 207 7 246 249 3 246 252 3 246 255 3 240 243 5 234 237 7 276 279 3 276 282 3 276 285 3 270 273 5 264 267 7 306 309 3 306 312 3 306 315 3 300 303 5 294 297 7 372 375 9 372 378 9 372 381 9 363 366 10 363 369 10 354 357 3 354 360 3 345 348 3 345 351 3 336 339 3 336 342 3 330 333 5 324 327 7 402 405 3 402 408 3 402 411 3 396 399 5 390 393 7 432 435 3 432 438 3 432 441 3 426 429 5 420 423 7 462 465 3 462 468 3 462 471 3 456 459 5 450 453 7 492 495 3 492 498 3 492 501 3 486 489 5 480 483 7 558 561 9 558 564 9 558 567 9 549 552 10 549 555 10 540 543 3 540 546 3 531 534 3 531 537 3 522 525 3 522 528 3 516 519 5 510 513 7 588 591 3 588 594 3 588 597 3 582 585 5 576 579 7 606 609 7 606 612 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 42 45 1 42 48 2 24 30 6 24 42 4 18 24 8 72 75 1 72 78 2 54 60 6 54 72 4 48 54 8 102 105 1 102 108 2 84 90 6 84 102 4 78 84 8 132 135 1 132 138 2 114 120 6 114 132 4 108 114 8 198 201 1 198 204 2 177 186 11 168 177 6 159 168 6 150 159 6 144 150 6 144 198 4 138 144 8 228 231 1 228 234 2 210 216 6 210 228 4 204 210 8 258 261 1 258 264 2 240 246 6 240 258 4 234 240 8 288 291 1 288 294 2 270 276 6 270 288 4 264 270 8 318 321 1 318 324 2 300 306 6 300 318 4 294 300 8 384 387 1 384 390 2 363 372 11 354 363 6 345 354 6 336 345 6 330 336 6 330 384 4 324 330 8 414 417 1 414 420 2 396 402 6 396 414 4 390 396 8 444 447 1 444 450 2 426 432 6 426 444 4 420 426 8 474 477 1 474 480 2 456 462 6 456 474 4 450 456 8 504 507 1 504 510 2 486 492 6 486 504 4 480 486 8 570 573 1 570 576 2 549 558 11 540 549 6 531 540 6 522 531 6 516 522 6 516 570 4 510 516 8 600 603 1 600 606 2 582 588 6 582 600 4 576 582 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 42 48 51 2 36 30 39 5 33 30 36 5 33 30 39 5 27 24 30 9 27 24 42 10 24 30 33 11 24 30 36 11 24 30 39 11 21 18 24 12 18 24 27 13 72 78 81 2 66 60 69 5 63 60 66 5 63 60 69 5 57 54 60 9 57 54 72 10 54 60 63 11 54 60 66 11 54 60 69 11 51 48 54 12 48 54 57 13 102 108 111 2 96 90 99 5 93 90 96 5 93 90 99 5 87 84 90 9 87 84 102 10 84 90 93 11 84 90 96 11 84 90 99 11 81 78 84 12 78 84 87 13 132 138 141 2 126 120 129 5 123 120 126 5 123 120 129 5 117 114 120 9 117 114 132 10 114 120 123 11 114 120 126 11 114 120 129 11 111 108 114 12 108 114 117 13 198 204 207 2 192 186 195 16 189 186 192 16 189 186 195 16 183 177 186 17 180 177 183 18 180 177 186 17 177 186 189 19 177 186 192 19 177 186 195 19 174 168 177 11 171 168 174 5 171 168 177 11 168 177 180 20 168 177 183 20 165 159 168 11 162 159 165 5 162 159 168 11 159 168 171 11 159 168 174 11 156 150 159 11 153 150 156 5 153 150 159 11 150 159 162 11 150 159 165 11 147 144 150 9 147 144 198 10 144 150 153 11 144 150 156 11 141 138 144 12 138 144 147 13 228 234 237 2 222 216 225 5 219 216 222 5 219 216 225 5 213 210 216 9 213 210 228 10 210 216 219 11 210 216 222 11 210 216 225 11 207 204 210 12 204 210 213 13 258 264 267 2 252 246 255 5 249 246 252 5 249 246 255 5 243 240 246 9 243 240 258 10 240 246 249 11 240 246 252 11 240 246 255 11 237 234 240 12 234 240 243 13 288 294 297 2 282 276 285 5 279 276 282 5 279 276 285 5 273 270 276 9 273 270 288 10 270 276 279 11 270 276 282 11 270 276 285 11 267 264 270 12 264 270 273 13 318 324 327 2 312 306 315 5 309 306 312 5 309 306 315 5 303 300 306 9 303 300 318 10 300 306 309 11 300 306 312 11 300 306 315 11 297 294 300 12 294 300 303 13 384 390 393 2 378 372 381 16 375 372 378 16 375 372 381 16 369 363 372 17 366 363 369 18 366 363 372 17 363 372 375 19 363 372 378 19 363 372 381 19 360 354 363 11 357 354 360 5 357 354 363 11 354 363 366 20 354 363 369 20 351 345 354 11 348 345 351 5 348 345 354 11 345 354 357 11 345 354 360 11 342 336 345 11 339 336 342 5 339 336 345 11 336 345 348 11 336 345 351 11 333 330 336 9 333 330 384 10 330 336 339 11 330 336 342 11 327 324 330 12 324 330 333 13 414 420 423 2 408 402 411 5 405 402 408 5 405 402 411 5 399 396 402 9 399 396 414 10 396 402 405 11 396 402 408 11 396 402 411 11 393 390 396 12 390 396 399 13 444 450 453 2 438 432 441 5 435 432 438 5 435 432 441 5 429 426 432 9 429 426 444 10 426 432 435 11 426 432 438 11 426 432 441 11 423 420 426 12 420 426 429 13 474 480 483 2 468 462 471 5 465 462 468 5 465 462 471 5 459 456 462 9 459 456 474 10 456 462 465 11 456 462 468 11 456 462 471 11 453 450 456 12 450 456 459 13 504 510 513 2 498 492 501 5 495 492 498 5 495 492 501 5 489 486 492 9 489 486 504 10 486 492 495 11 486 492 498 11 486 492 501 11 483 480 486 12 480 486 489 13 570 576 579 2 564 558 567 16 561 558 564 16 561 558 567 16 555 549 558 17 552 549 555 18 552 549 558 17 549 558 561 19 549 558 564 19 549 558 567 19 546 540 549 11 543 540 546 5 543 540 549 11 540 549 552 20 540 549 555 20 537 531 540 11 534 531 537 5 534 531 540 11 531 540 543 11 531 540 546 11 528 522 531 11 525 522 528 5 525 522 531 11 522 531 534 11 522 531 537 11 519 516 522 9 519 516 570 10 516 522 525 11 516 522 528 11 513 510 516 12 510 516 519 13 600 606 609 2 600 606 612 2 594 588 597 5 591 588 594 5 591 588 597 5 585 582 588 9 585 582 600 10 582 588 591 11 582 588 594 11 582 588 597 11 579 576 582 12 576 582 585 13 609 606 612 23 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 45 42 48 1 42 48 54 3 30 24 42 8 24 42 45 6 24 42 48 7 18 24 30 14 18 24 42 15 75 72 78 1 72 78 84 3 60 54 72 8 54 72 75 6 54 72 78 7 48 54 60 14 48 54 72 15 105 102 108 1 102 108 114 3 90 84 102 8 84 102 105 6 84 102 108 7 78 84 90 14 78 84 102 15 135 132 138 1 132 138 144 3 120 114 132 8 114 132 135 6 114 132 138 7 108 114 120 14 108 114 132 15 201 198 204 1 198 204 210 3 168 177 186 21 159 168 177 22 150 144 198 8 150 159 168 22 144 150 159 22 144 198 201 6 144 198 204 7 138 144 150 14 138 144 198 15 231 228 234 1 228 234 240 3 216 210 228 8 210 228 231 6 210 228 234 7 204 210 216 14 204 210 228 15 261 258 264 1 258 264 270 3 246 240 258 8 240 258 261 6 240 258 264 7 234 240 246 14 234 240 258 15 291 288 294 1 288 294 300 3 276 270 288 8 270 288 291 6 270 288 294 7 264 270 276 14 264 270 288 15 321 318 324 1 318 324 330 3 306 300 318 8 300 318 321 6 300 318 324 7 294 300 306 14 294 300 318 15 387 384 390 1 384 390 396 3 354 363 372 21 345 354 363 22 336 330 384 8 336 345 354 22 330 336 345 22 330 384 387 6 330 384 390 7 324 330 336 14 324 330 384 15 417 414 420 1 414 420 426 3 402 396 414 8 396 414 417 6 396 414 420 7 390 396 402 14 390 396 414 15 447 444 450 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%FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N H H %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 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1.50000000E+00 1.55000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01