%VERSION VERSION_STAMP = V0001.000 DATE = 11/12/15 16:26:45 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 184 7 56 148 128 224 290 356 0 0 1107 1 148 224 356 11 22 12 8 0 0 0 0 0 0 0 0 0 184 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 C7 C8 O2 C9 C10 C11 C12 C13 C14 O3 C15 C16 C17 C18 O4 O5 C19 C20 O6 C21 C22 C23 C24 C25 O7 O8 C26 C27 C28 C29 C30 C31 C32 C33 C34 C35 O9 C36 C37 C38 O10 C39 C40 C41 O11 C42 C43 C44 O12 C45 C46 C47 C48 C49 C50 C51 C52 C53 C54 C55 C56 C57 C58 C59 C60 C61 C62 C63 C64 C65 C66 C67 C68 O13 O14 O15 O16 O17 O18 O19 C69 C70 C71 C72 C73 C74 O20 C75 C76 C77 C78 C79 C80 C81 C82 C83 C84 C85 C86 C87 O21 C88 O22 C89 O23 O24 O25 O26 C90 O27 O28 O29 O30 O31 O32 C91 C92 C93 C94 C95 C96 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 H41 H42 H43 H44 H45 H46 H47 H48 H49 H50 H51 H52 H53 H54 H55 H56 %FLAG CHARGE %FORMAT(5E16.8) 1.45158842E-01 4.27531603E-01 -3.91985362E+00 4.27531603E-01 -2.26124165E+00 1.45158842E-01 -4.55249543E+00 2.72733164E-01 1.24179508E+00 -4.55249543E+00 4.27531603E-01 1.45158842E-01 -3.91985362E+00 -2.26124165E+00 1.45158842E-01 4.27531603E-01 -4.55249543E+00 2.72733164E-01 1.45158842E-01 4.27531603E-01 1.24179508E+00 -4.55249543E+00 -4.55249543E+00 2.72733164E-01 1.45158842E-01 -4.55249543E+00 4.27531603E-01 -2.26124165E+00 4.27531603E-01 -2.26124165E+00 4.27531603E-01 -4.55249543E+00 -4.55249543E+00 1.24179508E+00 -3.91985362E+00 1.45158842E-01 -3.91985362E+00 2.72733164E-01 1.45158842E-01 1.24179508E+00 2.59245018E+00 -1.50046063E+00 1.60920767E+01 -1.55047720E+01 2.59245018E+00 -1.50046063E+00 1.60920767E+01 -1.55047720E+01 2.59245018E+00 -1.50046063E+00 1.60920767E+01 -1.55047720E+01 2.59245018E+00 -1.50046063E+00 1.60920767E+01 -1.55047720E+01 -1.01425322E-01 -5.16671450E+00 -2.51192583E+00 -2.51192583E+00 4.19116544E+00 4.19116544E+00 -1.01425322E-01 -5.16671450E+00 -2.51192583E+00 -2.51192583E+00 4.19116544E+00 4.19116544E+00 -1.01425322E-01 -5.16671450E+00 -2.51192583E+00 -2.51192583E+00 4.19116544E+00 4.19116544E+00 -1.01425322E-01 -5.16671450E+00 -2.51192583E+00 -2.51192583E+00 4.19116544E+00 4.19116544E+00 -5.31810537E+00 -5.31810537E+00 -5.31810537E+00 -5.31810537E+00 -5.31810537E+00 -5.31810537E+00 -5.31810537E+00 7.24591537E-01 -1.80834461E+00 -2.22978996E+00 -1.80834461E+00 -2.83939879E+00 7.24591537E-01 -5.31810537E+00 7.24591537E-01 -1.80834461E+00 -1.80834461E+00 -2.22978996E+00 7.24591537E-01 -2.83939879E+00 7.24591537E-01 -1.80834461E+00 -1.80834461E+00 -2.22978996E+00 7.24591537E-01 -2.83939879E+00 1.60303942E+01 -1.47769186E+01 1.60303942E+01 -1.47769186E+01 1.60303942E+01 -1.47769186E+01 -1.55047720E+01 -1.55047720E+01 -1.55047720E+01 1.60303942E+01 -1.47769186E+01 -1.47769186E+01 -1.47769186E+01 -1.47769186E+01 -1.47769186E+01 -1.55047720E+01 7.24591537E-01 -1.80834461E+00 -2.22978996E+00 -1.80834461E+00 -2.83939879E+00 7.24591537E-01 2.60806669E+00 3.54724403E+00 2.22909751E+00 2.62563298E+00 2.60806669E+00 3.54724403E+00 2.22909751E+00 2.62563298E+00 2.22909751E+00 3.54724403E+00 3.54724403E+00 2.62563298E+00 2.60806669E+00 2.60806669E+00 2.22909751E+00 2.62563298E+00 -1.14399599E-01 -1.14399599E-01 -9.25474172E-01 -9.25474172E-01 -1.14399599E-01 -1.14399599E-01 -9.25474172E-01 -9.25474172E-01 -1.14399599E-01 -1.14399599E-01 -9.25474172E-01 -9.25474172E-01 -1.14399599E-01 -1.14399599E-01 -9.25474172E-01 -9.25474172E-01 2.05013631E+00 2.62426631E+00 2.62426631E+00 2.05013631E+00 2.62426631E+00 2.62426631E+00 2.05013631E+00 2.62426631E+00 2.62426631E+00 2.05013631E+00 2.62426631E+00 2.62426631E+00 2.32494681E+00 2.43418950E+00 2.32494681E+00 2.32494681E+00 2.32494681E+00 2.43418950E+00 2.32494681E+00 2.32494681E+00 2.43418950E+00 2.32494681E+00 2.43418950E+00 2.32494681E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 8 6 6 6 6 8 8 6 6 8 6 6 6 6 6 8 8 6 6 6 6 6 6 6 6 6 6 8 6 6 6 8 6 6 6 8 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 6 6 6 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 6 8 6 8 6 8 8 8 8 6 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 2 1 1 1 1 1 1 2 3 1 1 3 2 2 3 1 2 1 1 1 1 1 2 2 3 1 1 1 3 1 3 3 3 1 4 3 3 1 4 3 3 1 4 3 3 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 4 1 4 4 4 4 1 4 4 4 4 4 4 1 1 1 1 1 1 5 5 6 7 5 5 6 7 6 5 5 7 5 5 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 19 16 14 14 8 14 9 16 12 10 12 12 11 6 14 11 9 16 15 13 10 8 9 16 15 10 12 7 13 8 13 10 9 10 8 10 7 11 7 8 9 8 6 3 9 8 6 3 9 8 6 3 9 8 6 3 10 11 9 8 8 7 10 11 9 8 8 7 10 11 9 8 8 7 10 11 9 8 8 7 9 9 9 9 9 9 9 9 11 7 8 7 4 4 8 10 9 5 4 5 8 10 9 5 4 5 4 1 9 4 4 1 2 2 2 4 1 3 1 1 1 2 7 7 6 5 3 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 3 2 1 1 3 2 1 1 3 2 1 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) OCT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 6.48000000E+02 3.49700000E+02 3.72400000E+02 3.28300000E+02 3.37300000E+02 3.03100000E+02 3.23500000E+02 3.26400000E+02 3.01500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.21400000E+00 1.48700000E+00 1.37300000E+00 1.50800000E+00 1.09200000E+00 1.53500000E+00 1.51300000E+00 1.10000000E+00 1.43900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.94300000E+01 4.84600000E+01 6.71800000E+01 6.86700000E+01 7.81700000E+01 6.46400000E+01 6.97900000E+01 6.33100000E+01 4.70300000E+01 4.72000000E+01 4.63700000E+01 6.80300000E+01 6.37900000E+01 6.38400000E+01 6.32500000E+01 4.69600000E+01 6.32100000E+01 6.36600000E+01 6.81900000E+01 5.08400000E+01 7.17200000E+01 6.22700000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89106506E+00 2.09457053E+00 2.09387240E+00 2.15443535E+00 2.27556125E+00 2.09683946E+00 2.08043336E+00 2.09352334E+00 1.91392888E+00 1.91427794E+00 1.92073567E+00 2.14867576E+00 1.92911325E+00 2.10539158E+00 1.95634040E+00 1.92248100E+00 1.93085858E+00 1.95930746E+00 1.90048984E+00 1.89507931E+00 1.92405179E+00 2.05896580E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.50000000E-01 3.62500000E+00 8.00000000E-01 8.00000000E-02 1.00000000E+00 9.00000000E-01 0.00000000E+00 1.55555556E-01 1.60000000E-01 0.00000000E+00 3.83333333E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 5.57281136E+05 3.61397723E+05 9.24822270E+05 6.28541240E+05 1.04308023E+06 5.74393458E+05 3.70622491E+05 6.47841731E+05 3.79876399E+05 7.62451550E+04 4.68711055E+04 8.59947003E+04 4.77908183E+04 5.71629601E+03 8.61541883E+04 5.33379252E+04 9.71708117E+04 5.44261042E+04 6.55825601E+03 7.51607703E+03 4.15766412E+04 2.44050579E+04 4.68930885E+04 2.47595516E+04 2.82099197E+03 3.25969625E+03 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.19163331E+02 4.95732238E+02 5.99015525E+02 5.85549272E+02 6.75612247E+02 5.55666448E+02 5.29252520E+02 6.26720080E+02 5.64885984E+02 1.04660679E+02 9.73010751E+01 1.18043746E+02 1.03580945E+02 1.85196588E+01 1.12529845E+02 1.04986921E+02 1.26919150E+02 1.11805549E+02 2.00642027E+01 2.17257828E+01 7.81725398E+01 7.10161395E+01 8.81685417E+01 7.54103785E+01 1.31591746E+01 1.43076527E+01 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 375 549 2 372 546 2 369 543 2 309 540 2 306 537 2 303 534 2 291 531 2 288 528 2 285 525 2 270 522 2 267 519 2 264 516 2 231 513 2 228 510 2 225 507 2 213 504 2 210 501 2 207 498 2 195 495 2 192 492 2 189 489 2 177 486 2 174 483 2 171 480 2 159 474 7 159 477 7 156 468 7 156 471 7 147 462 7 147 465 7 144 456 7 144 459 7 135 450 7 135 453 7 132 444 7 132 447 7 123 438 7 123 441 7 120 432 7 120 435 7 117 429 10 111 426 7 108 423 2 102 420 2 99 417 10 87 414 2 81 411 2 69 408 7 60 405 10 51 402 7 39 399 2 36 396 2 24 393 10 21 390 7 12 387 2 6 384 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 375 378 1 372 381 1 369 378 1 369 381 1 366 372 1 366 375 1 345 348 3 345 357 3 330 333 3 330 360 3 324 327 3 324 351 3 324 378 4 318 321 3 318 354 3 315 318 4 309 312 1 306 315 1 303 312 1 303 315 1 300 306 1 300 309 1 297 330 4 291 294 1 288 297 1 285 294 1 285 297 1 282 288 1 282 291 1 276 279 5 273 345 4 270 273 1 267 276 1 264 273 1 264 276 1 261 267 1 261 270 1 258 381 5 255 312 5 252 366 5 249 282 5 246 300 5 243 261 5 240 294 5 237 255 5 234 258 5 231 234 1 228 237 1 225 234 1 225 237 1 222 228 1 222 231 1 219 246 5 216 243 5 213 216 1 210 219 1 207 216 1 207 219 1 204 210 1 204 213 1 201 279 5 198 240 5 195 198 1 192 201 1 189 198 1 189 201 1 186 192 1 186 195 1 183 252 5 180 249 5 177 180 1 174 183 1 171 180 1 171 183 1 168 174 1 168 177 1 162 165 3 162 339 3 159 162 6 156 159 8 150 153 3 150 342 3 147 150 6 144 147 8 138 141 3 138 363 3 135 138 6 132 135 8 126 129 3 126 336 3 123 126 6 120 123 8 117 186 9 111 114 9 111 156 8 108 114 1 105 111 9 102 105 1 99 204 9 96 99 11 93 99 11 90 96 5 90 105 1 87 90 1 84 93 5 84 114 1 81 84 1 78 87 1 75 78 5 75 117 11 72 78 1 72 102 1 69 72 9 69 144 8 66 117 11 60 63 11 60 222 9 57 63 5 57 81 1 54 57 1 54 108 1 51 54 9 51 120 8 48 60 11 45 48 5 42 45 1 42 51 9 39 45 1 36 42 1 33 36 1 30 33 1 30 39 1 27 30 5 24 27 11 24 168 9 21 33 9 21 132 8 18 24 11 15 21 9 9 12 1 9 66 5 6 15 1 3 12 1 3 15 1 3 18 5 0 6 1 0 9 1 0 69 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 474 159 477 1 468 156 471 1 462 147 465 1 456 144 459 1 450 135 453 1 444 132 447 1 438 123 441 1 432 120 435 1 381 369 543 2 381 372 546 2 378 369 543 2 378 375 549 2 366 372 546 2 366 375 549 2 315 303 534 2 315 306 537 2 312 303 534 2 312 309 540 2 300 306 537 2 300 309 540 2 297 285 525 2 297 288 528 2 294 285 525 2 294 291 531 2 282 288 528 2 282 291 531 2 276 264 516 2 276 267 519 2 273 264 516 2 273 270 522 2 261 267 519 2 261 270 522 2 237 225 507 2 237 228 510 2 234 225 507 2 234 231 513 2 222 60 405 9 222 228 510 2 222 231 513 2 219 207 498 2 219 210 501 2 216 207 498 2 216 213 504 2 204 99 417 9 204 210 501 2 204 213 504 2 201 189 489 2 201 192 492 2 198 189 489 2 198 195 495 2 186 117 429 9 186 192 492 2 186 195 495 2 183 171 480 2 183 174 483 2 180 171 480 2 180 177 486 2 168 24 393 9 168 174 483 2 168 177 486 2 162 159 474 10 162 159 477 10 159 156 468 11 159 156 471 11 156 111 426 11 156 159 474 11 156 159 477 11 150 147 462 10 150 147 465 10 147 144 456 11 147 144 459 11 144 69 408 11 144 147 462 11 144 147 465 11 138 135 450 10 138 135 453 10 135 132 444 11 135 132 447 11 132 21 390 11 132 135 450 11 132 135 453 11 126 123 438 10 126 123 441 10 123 120 432 11 123 120 435 11 120 51 402 11 120 123 438 11 120 123 441 11 114 108 423 2 114 111 426 16 111 156 468 11 111 156 471 11 105 102 420 2 105 111 426 16 96 99 417 20 93 99 417 20 90 87 414 2 84 81 411 2 78 87 414 2 75 117 429 20 72 69 408 16 72 102 420 2 69 144 456 11 69 144 459 11 66 117 429 20 63 60 405 20 57 81 411 2 54 51 402 16 54 108 423 2 51 120 432 11 51 120 435 11 48 60 405 20 45 39 399 2 42 36 396 2 42 51 402 16 33 21 390 16 33 36 396 2 30 39 399 2 27 24 393 20 21 132 444 11 21 132 447 11 18 24 393 20 15 6 384 2 15 21 390 16 9 12 387 2 3 12 387 2 0 6 384 2 0 69 408 16 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 378 369 381 3 372 366 375 3 369 378 375 3 369 381 372 3 366 372 381 3 366 375 378 3 351 324 378 4 348 345 357 5 333 330 360 5 327 324 351 5 327 324 378 4 324 378 369 6 324 378 375 6 321 318 354 5 315 318 321 4 315 318 354 4 312 303 315 3 306 300 309 3 306 315 318 6 303 312 309 3 303 315 306 3 303 315 318 6 300 306 315 3 300 309 312 3 297 330 333 4 297 330 360 4 294 285 297 3 288 282 291 3 288 297 330 6 285 294 291 3 285 297 288 3 285 297 330 6 282 288 297 3 282 291 294 3 273 264 276 3 273 345 348 4 273 345 357 4 270 273 345 6 267 261 270 3 267 276 279 7 264 273 270 3 264 273 345 6 264 276 267 3 264 276 279 7 261 267 276 3 261 270 273 3 258 381 369 7 258 381 372 7 255 312 303 7 255 312 309 7 252 366 372 7 252 366 375 7 249 282 288 7 249 282 291 7 246 300 306 7 246 300 309 7 243 261 267 7 243 261 270 7 240 294 285 7 240 294 291 7 237 255 312 8 234 225 237 3 234 258 381 8 231 234 258 7 228 222 231 3 228 237 255 7 225 234 231 3 225 234 258 7 225 237 228 3 225 237 255 7 222 228 237 3 222 231 234 3 219 246 300 8 216 207 219 3 216 243 261 8 213 216 243 7 210 204 213 3 210 219 246 7 207 216 213 3 207 216 243 7 207 219 210 3 207 219 246 7 204 210 219 3 204 213 216 3 201 279 276 8 198 189 201 3 198 240 294 8 195 198 240 7 192 186 195 3 192 201 279 7 189 198 195 3 189 198 240 7 189 201 192 3 189 201 279 7 186 192 201 3 186 195 198 3 183 252 366 8 180 171 183 3 180 249 282 8 177 180 249 7 174 168 177 3 174 183 252 7 171 180 177 3 171 180 249 7 171 183 174 3 171 183 252 7 168 174 183 3 168 177 180 3 165 162 339 5 159 162 165 12 159 162 339 12 156 159 162 13 153 150 342 5 147 150 153 12 147 150 342 12 144 147 150 13 141 138 363 5 135 138 141 12 135 138 363 12 132 135 138 13 129 126 336 5 123 126 129 12 123 126 336 12 120 123 126 13 117 186 192 14 117 186 195 14 114 111 156 15 111 156 159 17 108 114 111 14 105 111 114 18 105 111 156 15 102 105 111 14 99 204 210 14 99 204 213 14 96 90 105 7 96 99 204 19 93 84 114 7 93 99 96 21 93 99 204 19 90 96 99 22 90 105 102 3 90 105 111 14 87 90 96 7 87 90 105 3 84 93 99 22 84 114 108 3 84 114 111 14 81 84 93 7 81 84 114 3 78 72 102 3 78 75 117 22 78 87 90 3 75 78 87 7 75 117 186 19 72 69 144 15 72 78 75 7 72 78 87 3 72 102 105 3 69 72 78 14 69 72 102 14 69 144 147 17 66 117 75 21 66 117 186 19 63 57 81 7 63 60 222 19 60 222 228 14 60 222 231 14 57 54 108 3 57 63 60 22 57 81 84 3 54 51 120 15 54 57 63 7 54 57 81 3 54 108 114 3 51 54 57 14 51 54 108 14 51 120 123 17 48 60 63 21 48 60 222 19 45 42 51 14 45 48 60 22 42 45 48 7 42 51 54 18 42 51 120 15 39 45 42 3 39 45 48 7 36 42 45 3 36 42 51 14 33 21 132 15 33 30 39 3 33 36 42 3 30 33 36 3 30 39 45 3 27 24 168 19 27 30 33 7 27 30 39 7 24 27 30 22 24 168 174 14 24 168 177 14 21 33 30 14 21 33 36 14 21 132 135 17 18 24 27 21 18 24 168 19 15 3 18 7 15 21 33 18 15 21 132 15 12 3 15 3 12 3 18 7 12 9 66 7 9 0 69 14 9 66 117 22 6 0 9 3 6 0 69 14 6 15 21 14 3 12 9 3 3 15 6 3 3 15 21 14 3 18 24 22 0 6 15 3 0 9 12 3 0 9 66 7 0 69 72 18 0 69 144 15 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 471 156 159 474 1 471 156 159 477 1 468 156 159 474 1 468 156 159 477 1 459 144 147 462 1 459 144 147 465 1 456 144 147 462 1 456 144 147 465 1 447 132 135 450 1 447 132 135 453 1 444 132 135 450 1 444 132 135 453 1 435 120 123 438 1 435 120 123 441 1 432 120 123 438 1 432 120 123 441 1 426 111 156 468 1 426 111 156 471 1 408 69 144 456 1 408 69 144 459 1 402 51 120 432 1 402 51 120 435 1 390 21 132 444 1 390 21 132 447 1 375 366 372 546 2 375 378 369 543 2 372 366 375 549 2 372 381 369 543 2 369 378 375 549 2 369 381 372 546 2 363 138 135 450 3 363 138 -135 450 4 363 138 135 453 3 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228 -237 -255 12 225 231 -234 -258 12 228 231 -222 -60 12 207 210 -219 -246 12 207 213 -216 -243 12 99 210 -204 -213 12 189 192 -201 -279 12 189 195 -198 -240 12 117 192 -186 -195 12 171 174 -183 -252 12 171 177 -180 -249 12 24 174 -168 -177 12 159 165 -162 -339 12 147 153 -150 -342 12 135 141 -138 -363 12 123 129 -126 -336 12 111 84 -114 -108 12 111 90 -105 -102 12 87 105 -90 -96 12 81 114 -84 -93 12 72 87 -78 -75 12 69 78 -72 -102 12 54 81 -57 -63 12 51 57 -54 -108 12 39 42 -45 -48 12 51 36 -42 -45 12 21 30 -33 -36 12 33 39 -30 -27 12 21 3 -15 -6 12 0 12 -9 -66 12 12 15 -3 -18 12 9 0 -6 -69 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 23 24 25 27 35 40 49 50 129 130 137 153 154 3 4 5 6 7 8 9 10 12 23 45 57 129 130 131 132 4 5 6 7 8 12 23 24 25 45 49 129 131 137 5 6 7 23 24 25 26 40 49 63 129 130 137 144 6 7 8 9 23 24 40 130 7 8 9 11 12 13 24 45 46 129 130 131 149 150 8 9 10 11 57 59 60 130 132 10 11 12 13 14 15 45 46 47 129 131 133 149 150 151 152 10 11 12 14 57 59 60 61 62 132 162 163 11 12 13 14 16 57 59 60 132 134 12 13 14 15 16 17 45 57 131 132 133 134 13 14 15 16 18 45 46 131 133 134 149 150 14 15 16 17 18 19 41 45 131 133 135 15 16 17 18 21 134 16 17 18 19 20 21 37 41 42 133 134 135 145 146 17 18 19 21 22 41 75 133 134 135 136 18 20 21 22 75 77 78 134 136 19 20 22 28 37 39 41 42 43 133 135 142 145 146 147 148 20 21 22 28 29 37 38 39 41 42 135 138 142 145 146 21 22 28 29 32 37 39 41 75 135 136 138 142 22 28 75 77 78 79 80 136 171 172 28 29 37 75 77 78 136 138 24 26 27 40 63 65 66 130 144 25 26 27 30 35 36 49 50 51 129 137 141 153 154 155 156 26 27 30 31 35 36 38 40 49 50 137 139 141 153 154 27 30 31 35 40 63 65 66 139 144 30 31 33 35 36 40 49 63 137 139 141 144 29 32 34 37 38 39 138 32 33 34 36 37 38 39 53 69 138 140 142 143 31 33 34 35 36 38 40 139 32 33 34 35 36 38 39 53 69 139 140 141 143 33 34 37 38 39 69 71 72 138 140 34 35 36 38 69 71 72 139 140 36 39 69 71 72 73 74 140 168 169 36 38 39 49 53 137 141 143 37 38 39 53 54 139 141 143 157 158 38 39 41 53 135 142 143 39 53 54 55 141 142 143 157 158 159 160 53 54 138 142 143 157 158 63 65 66 67 68 144 165 166 42 43 44 113 135 145 146 147 148 43 44 113 135 145 146 147 148 44 113 145 146 147 148 113 147 148 46 47 48 122 131 149 150 151 152 47 48 122 131 149 150 151 152 48 122 149 150 151 152 122 151 152 50 51 52 115 137 153 154 155 156 51 52 115 137 153 154 155 156 52 115 153 154 155 156 115 155 156 54 55 56 114 143 157 158 159 160 55 56 114 143 157 158 159 160 56 114 157 158 159 160 114 159 160 58 59 60 61 62 84 85 132 162 163 59 60 61 62 84 85 95 123 161 162 163 60 61 62 85 123 132 161 162 163 61 62 84 95 132 161 162 163 62 84 85 95 97 98 161 163 84 85 123 125 126 161 162 64 65 66 67 68 81 94 144 165 166 65 66 67 68 81 93 94 99 164 165 166 66 67 68 93 94 144 164 165 166 67 68 81 99 144 164 165 166 68 81 94 96 98 99 164 166 81 89 90 93 94 164 165 70 71 72 73 74 82 83 140 168 169 71 72 73 74 82 83 88 101 167 168 169 72 73 74 83 101 140 167 168 169 73 74 82 88 140 167 168 169 74 82 83 88 90 91 167 169 82 83 101 103 104 167 168 76 77 78 79 80 86 87 136 171 172 77 78 79 80 86 87 105 128 170 171 172 78 79 80 86 105 136 170 171 172 79 80 87 128 136 170 171 172 80 86 87 124 125 128 170 172 86 87 102 104 105 170 171 95 96 98 99 100 164 166 176 178 88 90 91 92 93 167 169 174 175 101 103 104 105 106 167 168 180 181 95 97 98 99 100 161 163 177 178 123 125 126 127 128 161 162 183 184 101 102 104 105 106 170 171 179 181 123 124 125 127 128 170 172 182 183 89 90 91 92 93 94 116 174 175 90 91 92 93 94 116 117 120 173 174 175 91 92 93 94 173 174 175 92 93 116 117 120 173 174 175 93 94 116 117 120 173 175 94 116 173 174 164 165 173 174 96 97 98 99 100 111 177 178 97 98 99 100 111 112 121 176 177 178 98 99 100 111 112 121 176 177 178 99 100 176 177 178 100 111 176 178 111 112 121 176 177 102 103 104 105 106 107 180 181 103 104 105 106 107 108 119 179 180 181 104 105 106 107 108 119 179 180 181 105 106 179 180 181 106 107 179 181 107 108 119 179 180 108 119 179 180 119 110 118 123 124 126 127 128 182 184 118 124 126 127 112 121 176 177 121 147 148 159 160 155 156 117 120 173 175 120 124 126 127 0 0 0 151 152 124 125 126 127 128 183 184 125 126 127 128 182 183 184 126 127 128 182 183 184 127 128 182 183 184 128 182 184 182 183 0 0 149 150 0 0 0 145 146 0 153 154 0 0 0 0 0 157 158 0 146 147 148 147 148 148 0 150 151 152 151 152 152 0 154 155 156 155 156 156 0 158 159 160 159 160 160 0 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 HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca os c3 c3 os ca ca ca ca ca ca os c3 ca ca c3 os os c3 ca os ca ca ca ca ca os os c3 ca ca ca c3 ca c3 c3 c3 c o c3 c3 c o c3 c3 c o c3 c3 c o ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca os os os os os os os ca ca ca ca ca ca os ca ca ca ca ca ca ca ca ca ca ca ca c o c o c o o o o c o o o o o o ca ca ca ca ca ca ha ha hc h2 ha ha hc h2 hc ha ha h2 ha ha hc h2 hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 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1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0