%VERSION VERSION_STAMP = V0001.000 DATE = 10/06/06 11:09:59 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 127 11 81 45 173 53 270 100 0 0 672 4 45 53 100 13 22 21 11 1 0 0 0 0 0 0 0 0 118 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C2N H41 H42 H43 C2M H39 H40 C2L H37 H38 C2K H35 H36 C2J H33 H34 C2I H31 H32 C2H H29 H30 C2G H27 H28 C2F H25 H26 C2E H23 H24 C2D H21 H22 C2C H19 H20 C2B H17 H18 C2A OF OE CD CC OD P OA CB CA NTM CN1 H1 H2 H3 CN2 H4 H5 H6 CN3 H7 H8 H9 H10 H11 H12 H13 OB OC H14 H15 H16 CE H44 H45 OG C1A OH C1B H46 H47 C1C H48 H49 C1D H50 H51 C1E H52 H53 C1F H54 H55 C1G H56 H57 C1H H58 H59 C1I H60 H61 C1J H62 H63 C1K H64 H65 C1L H66 H67 C1M H68 H69 C1N H70 H71 H72 O H1 H2 O H1 H2 O H1 H2 %FLAG CHARGE %FORMAT(5E16.8) -1.69230500E+00 5.91313635E-01 5.89673628E-01 5.92042527E-01 -1.48475300E+00 7.18505289E-01 6.76958445E-01 -1.43464168E+00 7.16865282E-01 7.52034321E-01 -1.37286808E+00 7.35998697E-01 6.32678256E-01 -1.34517019E+00 6.88802940E-01 6.48531657E-01 -1.39364150E+00 6.09353712E-01 7.89390036E-01 -1.42680609E+00 7.48207638E-01 6.85887372E-01 -1.48238411E+00 7.02651888E-01 7.15771944E-01 -1.42334385E+00 7.07025240E-01 7.34905359E-01 -1.39746819E+00 7.78092210E-01 7.08300801E-01 -1.39127261E+00 7.48936530E-01 7.85381130E-01 -1.37687699E+00 9.45372924E-01 8.72848170E-01 -2.48898396E+00 1.48438856E+00 1.27410322E+00 1.14933513E+01 -9.57290308E+00 -7.62712589E+00 2.27377859E+00 3.45549475E+00 -1.12079901E+01 2.53955084E+01 -9.55814302E+00 3.25796502E+00 1.35045465E+00 -1.03805154E+01 1.66551822E+00 1.53522878E+00 1.73585630E+00 1.71471843E+00 1.55509108E+00 2.32735216E+00 1.47837520E+00 1.70342060E+00 1.66369599E+00 1.86231906E+00 1.43810392E+00 2.01538638E+00 1.84172786E+00 1.96327060E+00 1.18718284E+00 6.32678256E-01 -1.55217551E+01 -1.40827401E+01 1.55071773E+00 8.68474818E-01 1.63107807E+00 2.60159777E+00 7.82647785E-01 1.18408505E+00 -7.10031919E+00 1.18013081E+01 -1.09791180E+01 -2.48424616E+00 1.28959217E+00 1.43974392E+00 -1.35810802E+00 1.17588502E+00 7.76998872E-01 -1.44575728E+00 8.12350134E-01 6.93540738E-01 -1.41459715E+00 7.05203010E-01 8.80683759E-01 -1.44867285E+00 6.92994069E-01 6.63838389E-01 -1.40257043E+00 7.93398942E-01 7.23971979E-01 -1.39892597E+00 6.45433866E-01 7.38185373E-01 -1.39546373E+00 6.95362968E-01 7.02834111E-01 -1.39017927E+00 7.89207813E-01 6.83154027E-01 -1.42826387E+00 7.05203010E-01 6.99189651E-01 -1.42808165E+00 6.93176292E-01 7.52945436E-01 -1.49386415E+00 7.13220822E-01 6.85340703E-01 -1.68465164E+00 5.93135865E-01 5.60153502E-01 6.09171489E-01 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 3 4 5 1 1 5 6 5 1 1 7 1 8 8 8 1 8 8 8 1 8 8 8 8 8 9 9 4 4 9 9 9 1 9 9 5 3 4 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 10 11 11 10 11 11 10 11 11 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 8 5 4 6 4 3 6 2 10 11 12 9 9 9 11 17 16 13 4 3 2 9 3 2 1 5 2 1 1 3 2 1 1 1 1 3 2 4 6 3 2 6 8 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 6 5 4 3 2 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 2 3 5 8 12 17 23 30 38 47 57 4 5 6 9 13 18 24 31 39 48 58 7 8 9 10 14 19 25 32 40 49 59 11 12 13 14 15 20 26 33 41 50 60 16 17 18 19 20 21 27 34 42 51 61 22 23 24 25 26 27 28 35 43 52 62 29 30 31 32 33 34 35 36 44 53 63 37 38 39 40 41 42 43 44 45 54 64 46 47 48 49 50 51 52 53 54 55 -1 56 57 58 59 60 61 62 63 64 -1 66 %FLAG RESIDUE_LABEL %FORMAT(20a4) DMP WAT WAT WAT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 119 122 125 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.03100000E+02 6.48000000E+02 3.28300000E+02 4.11300000E+02 3.35900000E+02 3.01500000E+02 3.38700000E+02 2.93600000E+02 3.42500000E+02 4.87700000E+02 5.53000000E+02 5.53000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09200000E+00 1.53500000E+00 1.21400000E+00 1.50800000E+00 1.34300000E+00 1.09300000E+00 1.43900000E+00 1.09100000E+00 1.49900000E+00 1.60200000E+00 1.48100000E+00 9.57200000E-01 1.51360000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.94000000E+01 4.64000000E+01 6.32000000E+01 6.80000000E+01 4.72000000E+01 6.38000000E+01 7.62000000E+01 6.93000000E+01 5.08000000E+01 3.92000000E+01 6.36000000E+01 4.64000000E+01 4.60000000E+01 3.90000000E+01 6.28000000E+01 4.90000000E+01 6.60000000E+01 4.60000000E+01 4.40000000E+01 6.78000000E+01 7.85000000E+01 4.52000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89106506E+00 1.92073567E+00 1.93085858E+00 2.14867576E+00 1.91427794E+00 1.92911325E+00 2.13680752E+00 1.95407147E+00 1.89926811E+00 1.91200902E+00 2.00957296E+00 1.92108473E+00 2.02109214E+00 1.93277844E+00 1.93103311E+00 1.88338560E+00 1.90118797E+00 1.95023174E+00 2.02615360E+00 1.89228679E+00 2.05948940E+00 1.78826512E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.50000000E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 8.00000000E-01 8.00000000E-02 0.00000000E+00 1.55555556E-01 3.83333333E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 8.00000000E-01 1.20000000E+00 2.50000000E-01 8.00000000E-01 3.83000000E-01 1.17500000E+00 1.44000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 9.24822270E+05 8.61541883E+04 8.19971662E+05 6.47841731E+05 5.44261042E+04 5.74393458E+05 3.79876399E+05 6.28541240E+05 5.33379252E+04 5.57281136E+05 3.70622491E+05 3.61397723E+05 2.54188684E+06 2.54238516E+05 2.25370349E+06 1.64263766E+06 1.58759528E+06 6.02589390E+06 9.95480466E+05 8.96776989E+04 8.82619071E+05 6.06829342E+05 5.89818288E+05 2.45746558E+06 9.44293233E+05 2.27401052E+04 1.41077189E+03 2.01619733E+04 1.12780457E+04 1.11851919E+04 6.46047669E+04 2.01791425E+04 2.01823541E+02 6.78771368E+04 4.98586848E+03 6.01816484E+04 3.69471530E+04 3.63097246E+04 1.81087383E+05 6.20665997E+04 8.79040886E+02 3.25969625E+03 7.85890042E+05 6.91773368E+04 6.96790708E+05 4.72934643E+05 4.60252016E+05 1.95739541E+06 7.42364908E+05 1.51483906E+04 4.75728872E+04 5.81935564E+05 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 5.99015525E+02 1.12529845E+02 5.31102864E+02 6.26720080E+02 1.11805549E+02 5.55666448E+02 5.64885984E+02 5.85549272E+02 1.04986921E+02 5.19163331E+02 5.29252520E+02 4.95732238E+02 1.22636552E+03 2.38716853E+02 1.08732781E+03 1.16041466E+03 1.08210555E+03 2.19561270E+03 7.36907417E+02 1.36131731E+02 6.53361429E+02 6.77220874E+02 6.33305958E+02 1.34630496E+03 8.01323529E+02 6.13981767E+01 9.41257003E+00 5.44372326E+01 5.08951803E+01 4.80771660E+01 1.20335756E+02 6.45756063E+01 3.56012899E+00 1.06076943E+02 1.76949863E+01 9.40505980E+01 9.21192136E+01 8.66220817E+01 2.01468199E+02 1.13252061E+02 7.42992380E+00 1.43076527E+01 6.36687196E+02 1.16264660E+02 5.64503554E+02 5.81361517E+02 5.44002597E+02 1.16838958E+03 6.90894667E+02 5.44062826E+01 9.64152120E+01 5.94825035E+02 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 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 342 345 1 342 348 1 342 351 1 333 336 1 333 339 1 324 327 1 324 330 1 315 318 1 315 321 1 306 309 1 306 312 1 297 300 1 297 303 1 288 291 1 288 294 1 279 282 1 279 285 1 270 273 1 270 276 1 261 264 1 261 267 1 252 255 1 252 258 1 243 246 1 243 249 1 234 237 1 234 240 1 216 219 6 216 222 6 177 180 8 177 183 8 177 186 8 165 168 8 165 171 8 165 174 8 153 156 8 153 159 8 153 162 8 147 189 8 147 192 8 144 195 6 144 198 6 132 207 6 132 210 6 129 213 6 111 114 1 111 117 1 102 105 1 102 108 1 93 96 1 93 99 1 84 87 1 84 90 1 75 78 1 75 81 1 66 69 1 66 72 1 57 60 1 57 63 1 48 51 1 48 54 1 39 42 1 39 45 1 30 33 1 30 36 1 21 24 1 21 27 1 12 15 1 12 18 1 0 3 1 0 6 1 0 9 1 360 354 12 357 354 12 357 360 13 369 363 12 366 363 12 366 369 13 378 372 12 375 372 12 375 378 13 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 333 342 2 324 333 2 315 324 2 306 315 2 297 306 2 288 297 2 279 288 2 270 279 2 261 270 2 252 261 2 243 252 2 234 243 2 228 231 3 228 234 4 225 228 5 216 225 7 150 153 9 150 165 9 150 177 9 147 150 9 144 147 2 141 144 7 138 141 10 138 201 11 138 204 11 135 138 10 132 135 7 129 132 2 129 216 2 126 129 7 120 123 3 120 126 5 111 120 4 102 111 2 93 102 2 84 93 2 75 84 2 66 75 2 57 66 2 48 57 2 39 48 2 30 39 2 21 30 2 12 21 2 0 12 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 348 342 351 1 345 342 348 1 345 342 351 1 339 333 342 2 336 333 339 1 336 333 342 2 333 342 345 2 333 342 348 2 333 342 351 2 330 324 333 2 327 324 330 1 327 324 333 2 324 333 336 2 324 333 339 2 321 315 324 2 318 315 321 1 318 315 324 2 315 324 327 2 315 324 330 2 312 306 315 2 309 306 312 1 309 306 315 2 306 315 318 2 306 315 321 2 303 297 306 2 300 297 303 1 300 297 306 2 297 306 309 2 297 306 312 2 294 288 297 2 291 288 294 1 291 288 297 2 288 297 300 2 288 297 303 2 285 279 288 2 282 279 285 1 282 279 288 2 279 288 291 2 279 288 294 2 276 270 279 2 273 270 276 1 273 270 279 2 270 279 282 2 270 279 285 2 267 261 270 2 264 261 267 1 264 261 270 2 261 270 273 2 261 270 276 2 258 252 261 2 255 252 258 1 255 252 261 2 252 261 264 2 252 261 267 2 249 243 252 2 246 243 249 1 246 243 252 2 243 252 255 2 243 252 258 2 240 234 243 2 237 234 240 1 237 234 243 2 234 243 246 2 234 243 249 2 228 234 237 5 228 234 240 5 222 216 225 9 219 216 222 10 219 216 225 9 213 129 216 12 207 132 210 10 195 144 198 10 189 147 192 14 183 177 186 14 180 177 183 14 180 177 186 14 171 165 174 14 168 165 171 14 168 165 174 14 159 153 162 14 156 153 159 14 156 153 162 14 150 147 189 16 150 147 192 16 150 153 156 16 150 153 159 16 150 153 162 16 150 165 168 16 150 165 171 16 150 165 174 16 150 177 180 16 150 177 183 16 150 177 186 16 147 144 195 12 147 144 198 12 144 147 189 18 144 147 192 18 141 144 195 9 141 144 198 9 135 132 207 9 135 132 210 9 132 129 213 12 129 132 207 12 129 132 210 12 129 216 219 12 129 216 222 12 126 129 213 9 117 111 120 5 114 111 117 1 114 111 120 5 108 102 111 2 105 102 108 1 105 102 111 2 102 111 114 2 102 111 117 2 99 93 102 2 96 93 99 1 96 93 102 2 93 102 105 2 93 102 108 2 90 84 93 2 87 84 90 1 87 84 93 2 84 93 96 2 84 93 99 2 81 75 84 2 78 75 81 1 78 75 84 2 75 84 87 2 75 84 90 2 72 66 75 2 69 66 72 1 69 66 75 2 66 75 78 2 66 75 81 2 63 57 66 2 60 57 63 1 60 57 66 2 57 66 69 2 57 66 72 2 54 48 57 2 51 48 54 1 51 48 57 2 48 57 60 2 48 57 63 2 45 39 48 2 42 39 45 1 42 39 48 2 39 48 51 2 39 48 54 2 36 30 39 2 33 30 36 1 33 30 39 2 30 39 42 2 30 39 45 2 27 21 30 2 24 21 27 1 24 21 30 2 21 30 33 2 21 30 36 2 18 12 21 2 15 12 18 1 15 12 21 2 12 21 24 2 12 21 27 2 9 0 12 2 6 0 9 1 6 0 12 2 3 0 6 1 3 0 9 1 3 0 12 2 0 12 15 2 0 12 18 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 324 333 342 3 315 324 333 3 306 315 324 3 297 306 315 3 288 297 306 3 279 288 297 3 270 279 288 3 261 270 279 3 252 261 270 3 243 252 261 3 234 243 252 3 231 228 234 4 228 234 243 6 225 228 231 7 225 228 234 8 216 225 228 11 201 138 204 13 165 150 177 15 153 150 165 15 153 150 177 15 147 150 153 15 147 150 165 15 147 150 177 15 144 147 150 17 141 138 201 19 141 138 204 19 141 144 147 20 138 141 144 21 135 138 141 22 135 138 201 19 135 138 204 19 132 129 216 3 132 135 138 21 129 132 135 20 129 216 225 20 126 129 132 20 126 129 216 20 123 120 126 7 120 126 129 11 111 120 123 4 111 120 126 8 102 111 120 6 93 102 111 3 84 93 102 3 75 84 93 3 66 75 84 3 57 66 75 3 48 57 66 3 39 48 57 3 30 39 48 3 21 30 39 3 12 21 30 3 0 12 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 339 333 342 345 1 339 333 342 348 1 339 333 342 351 1 336 333 342 345 1 336 333 342 348 1 336 333 342 351 1 330 324 333 336 1 330 324 333 339 1 330 324 333 342 2 327 324 333 336 1 327 324 333 339 1 327 324 333 342 2 324 333 342 345 2 324 333 342 348 2 324 333 342 351 2 321 315 324 327 1 321 315 324 330 1 321 315 324 333 2 318 315 324 327 1 318 315 324 330 1 318 315 324 333 2 315 324 333 336 2 315 324 333 339 2 312 306 315 318 1 312 306 315 321 1 312 306 315 324 2 309 306 315 318 1 309 306 315 321 1 309 306 315 324 2 306 315 324 327 2 306 315 324 330 2 303 297 306 309 1 303 297 306 312 1 303 297 306 315 2 300 297 306 309 1 300 297 306 312 1 300 297 306 315 2 297 306 315 318 2 297 306 315 321 2 294 288 297 300 1 294 288 297 303 1 294 288 297 306 2 291 288 297 300 1 291 288 297 303 1 291 288 297 306 2 288 297 306 309 2 288 297 306 312 2 285 279 288 291 1 285 279 288 294 1 285 279 288 297 2 282 279 288 291 1 282 279 288 294 1 282 279 288 297 2 279 288 297 300 2 279 288 297 303 2 276 270 279 282 1 276 270 279 285 1 276 270 279 288 2 273 270 279 282 1 273 270 279 285 1 273 270 279 288 2 270 279 288 291 2 270 279 288 294 2 267 261 270 273 1 267 261 270 276 1 267 261 270 279 2 264 261 270 273 1 264 261 270 276 1 264 261 270 279 2 261 270 279 282 2 261 270 279 285 2 258 252 261 264 1 258 252 261 267 1 258 252 261 270 2 255 252 261 264 1 255 252 261 267 1 255 252 261 270 2 252 261 270 273 2 252 261 270 276 2 249 243 252 255 1 249 243 252 258 1 249 243 252 261 2 246 243 252 255 1 246 243 252 258 1 246 243 252 261 2 243 252 261 264 2 243 252 261 267 2 240 234 243 246 1 240 234 243 249 1 240 234 243 252 2 237 234 243 246 1 237 234 243 249 1 237 234 243 252 2 234 243 252 255 2 234 243 252 258 2 231 228 234 237 6 231 228 -234 237 7 231 228 234 240 6 231 228 -234 240 7 228 234 243 246 9 228 234 243 249 9 225 228 234 237 8 225 228 234 240 8 222 216 225 228 10 219 216 225 228 10 213 129 216 219 9 213 129 216 222 9 213 129 216 225 13 210 132 129 213 9 210 132 129 216 9 207 132 129 213 9 207 132 129 216 9 192 147 144 195 9 192 147 144 198 9 189 147 144 195 9 189 147 144 198 9 177 150 147 189 9 177 150 147 192 9 174 165 150 177 9 171 165 150 177 9 168 165 150 177 9 165 150 147 189 9 165 150 147 192 9 165 150 177 180 9 165 150 177 183 9 165 150 177 186 9 162 153 150 165 9 162 153 150 177 9 159 153 150 165 9 159 153 150 177 9 156 153 150 165 9 156 153 150 177 9 153 150 147 189 9 153 150 147 192 9 153 150 165 168 9 153 150 165 171 9 153 150 165 174 9 153 150 177 180 9 153 150 177 183 9 153 150 177 186 9 150 147 144 195 9 150 147 144 198 9 147 150 153 156 9 147 150 153 159 9 147 150 153 162 9 147 150 165 168 9 147 150 165 171 9 147 150 165 174 9 147 150 177 180 9 147 150 177 183 9 147 150 177 186 9 141 144 147 189 9 141 144 147 192 9 138 135 132 207 10 138 135 132 210 10 138 141 144 195 10 138 141 144 198 10 135 132 129 213 13 132 129 216 219 9 132 129 216 222 9 126 129 132 207 13 126 129 132 210 13 126 129 216 219 13 126 129 216 222 13 120 126 129 213 10 117 111 120 123 6 117 111 -120 123 8 117 111 -120 123 7 117 111 120 126 8 114 111 120 123 6 114 111 -120 123 8 114 111 -120 123 7 114 111 120 126 8 108 102 111 114 1 108 102 111 117 1 108 102 111 120 9 105 102 111 114 1 105 102 111 117 1 105 102 111 120 9 99 93 102 105 1 99 93 102 108 1 99 93 102 111 2 96 93 102 105 1 96 93 102 108 1 96 93 102 111 2 93 102 111 114 2 93 102 111 117 2 90 84 93 96 1 90 84 93 99 1 90 84 93 102 2 87 84 93 96 1 87 84 93 99 1 87 84 93 102 2 84 93 102 105 2 84 93 102 108 2 81 75 84 87 1 81 75 84 90 1 81 75 84 93 2 78 75 84 87 1 78 75 84 90 1 78 75 84 93 2 75 84 93 96 2 75 84 93 99 2 72 66 75 78 1 72 66 75 81 1 72 66 75 84 2 69 66 75 78 1 69 66 75 81 1 69 66 75 84 2 66 75 84 87 2 66 75 84 90 2 63 57 66 69 1 63 57 66 72 1 63 57 66 75 2 60 57 66 69 1 60 57 66 72 1 60 57 66 75 2 57 66 75 78 2 57 66 75 81 2 54 48 57 60 1 54 48 57 63 1 54 48 57 66 2 51 48 57 60 1 51 48 57 63 1 51 48 57 66 2 48 57 66 69 2 48 57 66 72 2 45 39 48 51 1 45 39 48 54 1 45 39 48 57 2 42 39 48 51 1 42 39 48 54 1 42 39 48 57 2 39 48 57 60 2 39 48 57 63 2 36 30 39 42 1 36 30 39 45 1 36 30 39 48 2 33 30 39 42 1 33 30 39 45 1 33 30 39 48 2 30 39 48 51 2 30 39 48 54 2 27 21 30 33 1 27 21 30 36 1 27 21 30 39 2 24 21 30 33 1 24 21 30 36 1 24 21 30 39 2 21 30 39 42 2 21 30 39 45 2 18 12 21 24 1 18 12 21 27 1 18 12 21 30 2 15 12 21 24 1 15 12 21 27 1 15 12 21 30 2 12 21 30 33 2 12 21 30 36 2 9 0 12 15 1 9 0 12 18 1 9 0 12 21 2 6 0 12 15 1 6 0 12 18 1 6 0 12 21 2 3 0 12 15 1 3 0 12 18 1 3 0 12 21 2 0 12 21 24 2 0 12 21 27 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 315 324 333 342 3 315 324 -333 342 4 315 324 -333 342 5 306 315 324 333 3 306 315 -324 333 4 306 315 -324 333 5 297 306 315 324 3 297 306 -315 324 4 297 306 -315 324 5 288 297 306 315 3 288 297 -306 315 4 288 297 -306 315 5 279 288 297 306 3 279 288 -297 306 4 279 288 -297 306 5 270 279 288 297 3 270 279 -288 297 4 270 279 -288 297 5 261 270 279 288 3 261 270 -279 288 4 261 270 -279 288 5 252 261 270 279 3 252 261 -270 279 4 252 261 -270 279 5 243 252 261 270 3 243 252 -261 270 4 243 252 -261 270 5 234 243 252 261 3 234 243 -252 261 4 234 243 -252 261 5 231 228 234 243 8 228 234 243 252 9 225 228 234 243 8 216 225 228 231 11 216 225 -228 231 12 216 225 228 234 12 144 141 138 201 14 144 141 138 204 14 144 147 150 153 9 144 147 150 165 9 144 147 150 177 9 141 144 147 150 9 138 141 144 147 10 135 132 129 216 9 135 138 141 144 15 135 138 -141 144 16 132 129 216 225 9 132 135 138 141 15 132 135 -138 141 16 132 135 138 201 14 132 135 138 204 14 129 132 135 138 10 129 216 225 228 17 129 216 -225 228 18 126 129 132 135 19 126 129 -132 135 20 126 129 216 225 19 126 129 -216 225 20 123 120 126 129 11 123 120 -126 129 12 120 126 129 132 17 120 126 -129 132 18 120 126 129 216 17 120 126 -129 216 18 111 120 126 129 12 102 111 120 123 8 102 111 120 126 8 93 102 111 120 9 84 93 102 111 3 84 93 -102 111 4 84 93 -102 111 5 75 84 93 102 3 75 84 -93 102 4 75 84 -93 102 5 66 75 84 93 3 66 75 -84 93 4 66 75 -84 93 5 57 66 75 84 3 57 66 -75 84 4 57 66 -75 84 5 48 57 66 75 3 48 57 -66 75 4 48 57 -66 75 5 39 48 57 66 3 39 48 -57 66 4 39 48 -57 66 5 30 39 48 57 3 30 39 -48 57 4 30 39 -48 57 5 21 30 39 48 3 21 30 -39 48 4 21 30 -39 48 5 12 21 30 39 3 12 21 -30 39 4 12 21 -30 39 5 0 12 21 30 3 0 12 -21 30 4 0 12 -21 30 5 225 234 -228 -231 21 111 126 -120 -123 21 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 9 10 11 12 13 14 7 8 9 10 11 8 9 10 11 9 10 11 12 13 14 15 16 17 10 11 12 13 14 11 12 13 14 12 13 14 15 16 17 18 19 20 13 14 15 16 17 14 15 16 17 15 16 17 18 19 20 21 22 23 16 17 18 19 20 17 18 19 20 18 19 20 21 22 23 24 25 26 19 20 21 22 23 20 21 22 23 21 22 23 24 25 26 27 28 29 22 23 24 25 26 23 24 25 26 24 25 26 27 28 29 30 31 32 25 26 27 28 29 26 27 28 29 27 28 29 30 31 32 33 34 35 28 29 30 31 32 29 30 31 32 30 31 32 33 34 35 36 37 38 31 32 33 34 35 32 33 34 35 33 34 35 36 37 38 39 40 41 34 35 36 37 38 35 36 37 38 36 37 38 39 40 41 42 43 37 38 39 40 41 38 39 40 41 39 40 41 42 43 44 40 41 42 43 41 42 43 42 43 44 45 72 73 43 44 44 45 46 70 71 72 73 74 75 76 45 46 47 70 71 72 73 74 75 76 77 46 47 48 68 69 70 71 72 73 74 75 76 47 48 49 68 69 70 71 72 73 48 49 50 66 67 68 69 70 71 49 50 51 64 65 66 67 68 69 50 51 52 56 60 64 65 66 67 68 69 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 53 54 55 56 57 58 59 60 61 62 63 64 65 54 55 56 60 55 56 60 56 60 57 58 59 60 61 62 63 64 65 58 59 60 59 60 60 61 62 63 64 65 62 63 63 0 65 66 67 66 67 67 0 69 0 71 72 73 72 73 73 74 75 76 74 75 76 77 78 79 75 76 77 76 77 77 78 79 80 81 82 78 79 80 81 82 83 84 85 79 80 81 82 80 81 82 83 84 85 86 87 88 81 82 83 84 85 82 83 84 85 83 84 85 86 87 88 89 90 91 84 85 86 87 88 85 86 87 88 86 87 88 89 90 91 92 93 94 87 88 89 90 91 88 89 90 91 89 90 91 92 93 94 95 96 97 90 91 92 93 94 91 92 93 94 92 93 94 95 96 97 98 99 100 93 94 95 96 97 94 95 96 97 95 96 97 98 99 100 101 102 103 96 97 98 99 100 97 98 99 100 98 99 100 101 102 103 104 105 106 99 100 101 102 103 100 101 102 103 101 102 103 104 105 106 107 108 109 102 103 104 105 106 103 104 105 106 104 105 106 107 108 109 110 111 112 105 106 107 108 109 106 107 108 109 107 108 109 110 111 112 113 114 115 108 109 110 111 112 109 110 111 112 110 111 112 113 114 115 116 117 118 111 112 113 114 115 112 113 114 115 113 114 115 116 117 118 114 115 116 117 118 115 116 117 118 116 117 118 117 118 118 0 120 121 121 0 123 124 124 0 126 127 127 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBOND_BCOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBCUT %FORMAT(5E16.8) 0.00000000E+00 %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 hc hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c o os c3 c3 os p5 os c3 c3 n4 c3 hx hx hx c3 hx hx hx c3 hx hx hx hx hx h1 h1 o o h1 h1 h1 c3 h1 h1 os c o c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc hc OW HW HW OW HW HW OW HW HW %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E M M 3 S 3 S 3 3 3 3 E E E 3 E E E 3 E E E E E E E E E E E E M E E M M E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E M E E E 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 %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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+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 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-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 7.20000000E-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 7.20000000E-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 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.60000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-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 8.50000000E-01 8.50000000E-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 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 7.20000000E-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 7.20000000E-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 7.20000000E-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