remark file parallhdg.pro version 4.03 date 11-Nov-96 remark Geometric energy function parameters for distance geometry and remark simulated annealing. remark Author: Michael Nilges, EMBL Heidelberg set echo off message off end !***********************************************************************! ! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. ! ! Copying and redistribution of this files is authorized only if etiher ! ! (1) you make absolutely no changes to your copy, including name, or ! ! (2) if you do make changes, you name it something other than ! ! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. ! ! The information in this software is subject to change without notice ! ! and should not be construed as a commitment by the EMBL or by the ! ! authors. Neither the EMBL nor the authors assume responsibility for ! ! the use or reliability of this software. We do hope, however, to get ! ! responses from users, especially when errors have been found. ! !***********************************************************************! ! Description: ! ! The files PARALLHDG.PRO and TOPALLHDG.PRO were originally derived ! ! from the CHARMM topology and parameter files TOPALLH6.PRO and ! ! PARALLH6.PRO. PARALLHDG.PRO and TOPALLHDG.PRO are specifically ! ! designed for the initial stages of calculating structures from NMR ! ! restraints. The versions > 4.00 contain covalent parameters from ! ! PARHCSDX.PRO. ! !***********************************************************************! ! PARHCSDX includes bond and angle parameters for non-hydrogen atoms ! ! derived from Cambridge Data Base model structures (R. A. Engh and R. ! ! Huber, Acta Cryst. Sect. A., 1991). Hydrogens were added with X-PLOR ! ! scripts for minimization and the PARAmeter LEARn statement. Dihedral, ! ! improper and non-bonded values are from previous PARALLHDG versions, ! ! and assigned to new atom types where appropriate. Due to the ! ! minimization procedure used in the derivation, there are very small ! ! deviations from the parameter values in PARHCSDX. ! ! Heavy atom types are exactly as in PARHCSDX, hydrogen types as in ! ! PARALLHDG. ! !***********************************************************************! ! History (PARALLHDG and TOPALLHDG): ! version 4.03 (11-Nov-96) : R planarity, H charges (wild guesses) ! version 4.02 (25-Sep-96) : some impropers in P,N,E flipped ! version 4.01 (29-Jul-96) : missing covalent parameters added ! version 4.00 (19-Jul-96) : all atom types from CSDX implemented ! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, ! no changes in topallhdg ! previous modifications: ! proline residue modified, puckering enforced (MN) ! added hbond acceptor and donor definitions for analysis (MN) ! all references to internal coordinates (IC's) removed (MN) ! added stereospecific impropers for all pro-chiral centers (ATB, JK) ! all dihedrals defining planarity converted to impropers (MN, PK) ! additional impropers at planar centers (MN) !***********************************************************************! BOND C CH1E 1000.000 {sd= 0.001} 1.525 BOND C CH2E 1000.000 {sd= 0.001} 1.516 BOND C CH2G 1000.000 {sd= 0.001} 1.516 BOND C N 1000.000 {sd= 0.001} 1.341 BOND C NC2 1000.000 {sd= 0.001} 1.326 BOND C NH1 1000.000 {sd= 0.001} 1.329 BOND C NH2 1000.000 {sd= 0.001} 1.328 BOND C O 1000.000 {sd= 0.001} 1.231 BOND C OC 1000.000 {sd= 0.001} 1.249 BOND C5 CH2E 1000.000 {sd= 0.001} 1.497 BOND C5 CR1E 1000.000 {sd= 0.001} 1.357 BOND C5 CR1H 1000.000 {sd= 0.001} 1.354 BOND C5 NH1 1000.000 {sd= 0.001} 1.378 BOND C5 NR 1000.000 {sd= 0.001} 1.373 BOND C5W CH2E 1000.000 {sd= 0.001} 1.498 BOND C5W CR1E 1000.000 {sd= 0.001} 1.365 BOND C5W CW 1000.000 {sd= 0.001} 1.433 BOND CF CH2E 1000.000 {sd= 0.001} 1.502 BOND CF CR1E 1000.000 {sd= 0.001} 1.385 BOND CH1E CH1E 1000.000 {sd= 0.001} 1.540 BOND CH1E CH2E 1000.000 {sd= 0.001} 1.530 BOND CH1E CH3E 1000.000 {sd= 0.001} 1.521 BOND CH1E HA 1000.000 {sd= 0.001} 1.080 BOND CH1E N 1000.000 {sd= 0.001} 1.466 BOND CH1E NH1 1000.000 {sd= 0.001} 1.458 BOND CH1E NH3 1000.000 {sd= 0.001} 1.486 BOND CH2E CH2E 1000.000 {sd= 0.001} 1.520 BOND CH2E CH2P 1000.000 {sd= 0.001} 1.490 BOND CH2E CH3E 1000.000 {sd= 0.001} 1.513 BOND CH2E CY 1000.000 {sd= 0.001} 1.512 BOND CH2E HA 1000.000 {sd= 0.001} 1.080 BOND CH2E NH1 1000.000 {sd= 0.001} 1.460 BOND CH2E NH3 1000.000 {sd= 0.001} 1.489 BOND CH2E OH1 1000.000 {sd= 0.001} 1.417 BOND CH2E S 1000.000 {sd= 0.001} 1.822 BOND CH2E SH1E 1000.000 {sd= 0.001} 1.808 BOND CH2E SM 1000.000 {sd= 0.001} 1.803 BOND CH2G HA 1000.000 {sd= 0.001} 1.080 BOND CH2G NH1 1000.000 {sd= 0.001} 1.451 BOND CH2G NH3 1000.000 {sd= 0.001} 1.489 BOND CH2P CH2P 1000.000 {sd= 0.001} 1.504 BOND CH2P HA 1000.000 {sd= 0.001} 1.080 BOND CH2P N 1000.000 {sd= 0.001} 1.473 BOND CH2P NH3 1000.000 {sd= 0.001} 1.474 BOND CH3E HA 1000.000 {sd= 0.001} 1.080 BOND CH3E SM 1000.000 {sd= 0.001} 1.791 BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382 BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400 BOND CR1E CW 1000.000 {sd= 0.001} 1.398 BOND CR1E CY 1000.000 {sd= 0.001} 1.389 BOND CR1E CY2 1000.000 {sd= 0.001} 1.379 BOND CR1E HA 1000.000 {sd= 0.001} 1.080 BOND CR1E NH1 1000.000 {sd= 0.001} 1.373 BOND CR1E NR 1000.000 {sd= 0.001} 1.391 BOND CR1H HA 1000.000 {sd= 0.001} 1.081 BOND CR1H NH1 1000.000 {sd= 0.001} 1.374 BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368 BOND CR1W CW 1000.000 {sd= 0.001} 1.393 BOND CR1W HA 1000.000 {sd= 0.001} 1.080 BOND CRH HA 1000.000 {sd= 0.001} 1.080 BOND CRH NH1 1000.000 {sd= 0.001} 1.341 BOND CRH NR 1000.000 {sd= 0.001} 1.319 BOND CRHH HA 1000.000 {sd= 0.001} 1.080 BOND CRHH NH1 1000.000 {sd= 0.001} 1.321 BOND CW CW 1000.000 {sd= 0.001} 1.409 BOND CW NH1 1000.000 {sd= 0.001} 1.370 BOND CY2 OH1 1000.000 {sd= 0.001} 1.376 BOND H NH1 1000.000 {sd= 0.001} 0.980 BOND H NH2 1000.000 {sd= 0.001} 0.980 BOND H OH1 1000.000 {sd= 0.001} 0.960 BOND H SH1E 1000.000 {sd= 0.001} 0.960 BOND HC NC2 1000.000 {sd= 0.001} 1.000 BOND HC NH3 1000.000 {sd= 0.001} 1.040 BOND S S 1000.000 {sd= 0.001} 2.030 ANGLe C CH1E CH1E 500.00 {sd= 0.031} 109.0754 ANGLe C CH1E CH2E 500.00 {sd= 0.031} 110.1094 ANGLe C CH1E CH3E 500.00 {sd= 0.031} 110.4838 ANGLe C CH1E HA 500.00 {sd= 0.031} 108.9914 ANGLe C CH1E N 500.00 {sd= 0.031} 111.9082 ANGLe C CH1E NH1 500.00 {sd= 0.031} 111.1396 ANGLe C CH1E NH3 500.00 {sd= 0.031} 111.1703 ANGLe C CH2E CH1E 500.00 {sd= 0.031} 112.5947 ANGLe C CH2E CH2E 500.00 {sd= 0.031} 112.5943 ANGLe C CH2E HA 500.00 {sd= 0.031} 108.5877 ANGLe C CH2G HA 500.00 {sd= 0.031} 108.8528 ANGLe C CH2G NH1 500.00 {sd= 0.031} 112.4999 ANGLe C CH2G NH3 500.00 {sd= 0.031} 112.4990 ANGLe C N CH1E 500.00 {sd= 0.031} 122.7632 ANGLe C N CH2P 500.00 {sd= 0.031} 125.1134 ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992 ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.6541 ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226 ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859 ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489 ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853 ANGLe C5 CH2E CH1E 500.00 {sd= 0.031} 113.7931 ANGLe C5 CH2E HA 500.00 {sd= 0.031} 108.1195 ANGLe C5 CR1E HA 500.00 {sd= 0.031} 126.2616 ANGLe C5 CR1E NH1 500.00 {sd= 0.031} 106.5015 ANGLe C5 CR1E NR 500.00 {sd= 0.031} 109.4272 ANGLe C5 CR1H HA 500.00 {sd= 0.031} 126.4031 ANGLe C5 CR1H NH1 500.00 {sd= 0.031} 107.1610 ANGLe C5 NH1 CRH 500.00 {sd= 0.031} 108.0959 ANGLe C5 NH1 CRHH 500.00 {sd= 0.031} 109.4352 ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497 ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163 ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788 ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831 ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037 ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962 ANGLe C5W CW CR1E 500.00 {sd= 0.031} 133.9320 ANGLe C5W CW CW 500.00 {sd= 0.031} 107.2333 ANGLe CF CH2E CH1E 500.00 {sd= 0.031} 113.7937 ANGLe CF CH2E HA 500.00 {sd= 0.031} 108.1268 ANGLe CF CR1E CR1E 500.00 {sd= 0.031} 120.7850 ANGLe CF CR1E HA 500.00 {sd= 0.031} 119.4540 ANGLe CH1E C N 500.00 {sd= 0.031} 116.9940 ANGLe CH1E C NH1 500.00 {sd= 0.031} 116.1998 ANGLe CH1E C O 500.00 {sd= 0.031} 120.8258 ANGLe CH1E C OC 500.00 {sd= 0.031} 118.0611 ANGLe CH1E CH1E CH2E 500.00 {sd= 0.031} 110.3824 ANGLe CH1E CH1E CH3E 500.00 {sd= 0.031} 110.4882 ANGLe CH1E CH1E HA 500.00 {sd= 0.031} 108.2775 ANGLe CH1E CH1E NH1 500.00 {sd= 0.031} 111.4875 ANGLe CH1E CH2E CH1E 500.00 {sd= 0.031} 116.0385 ANGLe CH1E CH2E CH2E 500.00 {sd= 0.031} 114.0589 ANGLe CH1E CH2E CH2P 500.00 {sd= 0.031} 104.3952 ANGLe CH1E CH2E CH3E 500.00 {sd= 0.031} 113.7404 ANGLe CH1E CH2E CY 500.00 {sd= 0.031} 113.8748 ANGLe CH1E CH2E HA 500.00 {sd= 0.031} 109.2833 ANGLe CH1E CH2E OH1 500.00 {sd= 0.031} 111.0593 ANGLe CH1E CH2E S 500.00 {sd= 0.031} 114.3551 ANGLe CH1E CH2E SH1E 500.00 {sd= 0.031} 114.3558 ANGLe CH1E CH3E HA 500.00 {sd= 0.031} 109.4726 ANGLe CH1E N CH2P 500.00 {sd= 0.031} 112.1234 ANGLe CH1E NH1 H 500.00 {sd= 0.031} 119.2367 ANGLe CH1E NH3 CH2P 500.00 {sd= 0.031} 110.6738 ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 104.9708 ANGLe CH2E C NH2 500.00 {sd= 0.031} 116.4617 ANGLe CH2E C O 500.00 {sd= 0.031} 120.9106 ANGLe CH2E C OC 500.00 {sd= 0.031} 118.4969 ANGLe CH2E C5 CR1E 500.00 {sd= 0.031} 129.6325 ANGLe CH2E C5 CR1H 500.00 {sd= 0.031} 131.2043 ANGLe CH2E C5 NH1 500.00 {sd= 0.031} 123.4237 ANGLe CH2E C5 NR 500.00 {sd= 0.031} 121.5772 ANGLe CH2E C5W CR1E 500.00 {sd= 0.031} 126.9191 ANGLe CH2E C5W CW 500.00 {sd= 0.031} 126.8167 ANGLe CH2E CF CR1E 500.00 {sd= 0.031} 120.6527 ANGLe CH2E CH1E CH3E 500.00 {sd= 0.031} 110.6376 ANGLe CH2E CH1E HA 500.00 {sd= 0.031} 109.2487 ANGLe CH2E CH1E N 500.00 {sd= 0.031} 103.0552 ANGLe CH2E CH1E NH1 500.00 {sd= 0.031} 110.4763 ANGLe CH2E CH1E NH3 500.00 {sd= 0.031} 108.4924 ANGLe CH2E CH2E CH2E 500.00 {sd= 0.031} 111.3121 ANGLe CH2E CH2E HA 500.00 {sd= 0.031} 108.7236 ANGLe CH2E CH2E NH1 500.00 {sd= 0.031} 111.9978 ANGLe CH2E CH2E NH3 500.00 {sd= 0.031} 111.8939 ANGLe CH2E CH2E SM 500.00 {sd= 0.031} 112.6822 ANGLe CH2E CH2P CH2P 500.00 {sd= 0.031} 106.1000 ANGLe CH2E CH2P HA 500.00 {sd= 0.031} 109.9548 ANGLe CH2E CH3E HA 500.00 {sd= 0.031} 109.4694 ANGLe CH2E CY CR1E 500.00 {sd= 0.031} 120.9304 ANGLe CH2E NH1 H 500.00 {sd= 0.031} 118.0987 ANGLe CH2E NH3 HC 500.00 {sd= 0.031} 109.4693 ANGLe CH2E OH1 H 500.00 {sd= 0.031} 109.4969 ANGLe CH2E S S 500.00 {sd= 0.031} 103.7998 ANGLe CH2E SH1E H 500.00 {sd= 0.031} 107.9769 ANGLe CH2E SM CH3E 500.00 {sd= 0.031} 100.8987 ANGLe CH2G C N 500.00 {sd= 0.031} 117.7918 ANGLe CH2G C NH1 500.00 {sd= 0.031} 116.3225 ANGLe CH2G C O 500.00 {sd= 0.031} 120.6203 ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971 ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297 ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688 ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 111.1127 ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818 ANGLe CH2P CH2P N 500.00 {sd= 0.031} 103.2695 ANGLe CH2P CH2P NH3 500.00 {sd= 0.031} 103.6880 ANGLe CH2P NH3 HC 500.00 {sd= 0.031} 123.8148 ANGLe CH3E CH1E CH3E 500.00 {sd= 0.031} 110.7707 ANGLe CH3E CH1E HA 500.00 {sd= 0.031} 108.1279 ANGLe CH3E CH1E NH1 500.00 {sd= 0.031} 110.3844 ANGLe CH3E CH1E NH3 500.00 {sd= 0.031} 110.4751 ANGLe CH3E CH2E HA 500.00 {sd= 0.031} 108.0408 ANGLe CH3E CH2E OH1 500.00 {sd= 0.031} 108.0961 ANGLe CR1E C5 NH1 500.00 {sd= 0.031} 105.6758 ANGLe CR1E C5 NR 500.00 {sd= 0.031} 109.3402 ANGLe CR1E C5W CW 500.00 {sd= 0.031} 106.2641 ANGLe CR1E CF CR1E 500.00 {sd= 0.031} 118.6946 ANGLe CR1E CR1E CR1E 500.00 {sd= 0.031} 119.9118 ANGLe CR1E CR1E CR1W 500.00 {sd= 0.031} 121.1513 ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734 ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348 ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433 ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832 ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598 ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347 ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392 ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463 ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269 ANGLe CR1E NH1 CRH 500.00 {sd= 0.031} 106.8630 ANGLe CR1E NH1 CW 500.00 {sd= 0.031} 108.9983 ANGLe CR1E NH1 H 500.00 {sd= 0.031} 125.8235 ANGLe CR1E NR CRH 500.00 {sd= 0.031} 105.7678 ANGLe CR1H C5 NH1 500.00 {sd= 0.031} 106.0900 ANGLe CR1H NH1 CRHH 500.00 {sd= 0.031} 108.9901 ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054 ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706 ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515 ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616 ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059 ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860 ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322 ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896 ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317 ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822 ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081 ANGLe CW NH1 H 500.00 {sd= 0.031} 125.9221 ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910 ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931 ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261 ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984 ANGLe H NH2 H 500.00 {sd= 0.031} 123.6294 ANGLe HA CH1E N 500.00 {sd= 0.031} 111.0977 ANGLe HA CH1E NH1 500.00 {sd= 0.031} 108.0508 ANGLe HA CH1E NH3 500.00 {sd= 0.031} 108.5074 ANGLe HA CH2E HA 500.00 {sd= 0.031} 109.4074 ANGLe HA CH2E NH1 500.00 {sd= 0.031} 108.9030 ANGLe HA CH2E NH3 500.00 {sd= 0.031} 108.9390 ANGLe HA CH2E OH1 500.00 {sd= 0.031} 108.6930 ANGLe HA CH2E S 500.00 {sd= 0.031} 107.9228 ANGLe HA CH2E SH1E 500.00 {sd= 0.031} 107.9185 ANGLe HA CH2E SM 500.00 {sd= 0.031} 108.6768 ANGLe HA CH2G HA 500.00 {sd= 0.031} 108.8718 ANGLe HA CH2G NH1 500.00 {sd= 0.031} 108.8510 ANGLe HA CH2G NH3 500.00 {sd= 0.031} 108.8586 ANGLe HA CH2P HA 500.00 {sd= 0.031} 110.4563 ANGLe HA CH2P N 500.00 {sd= 0.031} 110.8278 ANGLe HA CH2P NH3 500.00 {sd= 0.031} 110.7246 ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703 ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700 ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803 ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878 ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359 ANGLe HA CRH NH1 500.00 {sd= 0.031} 124.3534 ANGLe HA CRH NR 500.00 {sd= 0.031} 124.3404 ANGLe HA CRHH NH1 500.00 {sd= 0.031} 125.8381 ANGLe HC NC2 HC 500.00 {sd= 0.031} 120.0016 ANGLe HC NH3 HC 500.00 {sd= 0.031} 108.1992 ANGLe N C O 500.00 {sd= 0.031} 122.0016 ANGLe NC2 C NC2 500.00 {sd= 0.031} 119.7933 ANGLe NC2 C NH1 500.00 {sd= 0.031} 120.1034 ANGLe NH1 C O 500.00 {sd= 0.031} 122.9907 ANGLe NH1 CRH NR 500.00 {sd= 0.031} 111.3061 ANGLe NH1 CRHH NH1 500.00 {sd= 0.031} 108.3237 ANGLe NH2 C O 500.00 {sd= 0.031} 122.6277 ANGLe OC C OC 500.00 {sd= 0.031} 123.3548 IMPRoper C CH1E HA HA 500.00 {sd= 0.031} 0 -70.4072 IMPRoper C CH1E N CH1E 500.00 {sd= 0.031} 0 -179.9829 IMPRoper C CH1E NH1 CH1E 500.00 {sd= 0.031} 0 0.0130 IMPRoper C CH1E NH1 CH2G 500.00 {sd= 0.031} 0 -0.0382 IMPRoper C CH1E OC OC 500.00 {sd= 0.031} 0 0.0210 IMPRoper C CH2E HA HA 500.00 {sd= 0.031} 0 -70.4459 IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124 IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137 IMPRoper C CH2G N CH1E 500.00 {sd= 0.031} 0 -179.9669 IMPRoper C CH2G NH1 CH1E 500.00 {sd= 0.031} 0 0.0484 IMPRoper C CH2G NH1 CH2G 500.00 {sd= 0.031} 0 -0.0248 IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223 IMPRoper C NC2 H NH1 500.00 {sd= 0.031} 0 -0.0121 IMPRoper C NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 IMPRoper C NH1 NC2 NC2 500.00 {sd= 0.031} 0 -0.0088 IMPRoper C NH3 HA HA 500.00 {sd= 0.031} 0 70.6479 IMPRoper C O N CH1E 500.00 {sd= 0.031} 0 -0.0235 IMPRoper C O NH1 CH1E 500.00 {sd= 0.031} 0 -179.9689 IMPRoper C O NH1 CH2G 500.00 {sd= 0.031} 0 -180.0127 IMPRoper C5 CH1E HA HA 500.00 {sd= 0.031} 0 -69.9815 IMPRoper C5 CH2E NH1 CR1E 500.00 {sd= 0.031} 0 -0.0386 IMPRoper C5 CH2E NH1 CR1H 500.00 {sd= 0.031} 0 -0.0237 IMPRoper C5 CH2E NR CR1E 500.00 {sd= 0.031} 0 0.0178 IMPRoper C5 CR1E NH1 CRH 500.00 {sd= 0.031} 0 0.0072 IMPRoper C5 CR1E NR CRH 500.00 {sd= 0.031} 0 -0.0138 IMPRoper C5 CR1H NH1 CRHH 500.00 {sd= 0.031} 0 -0.0209 IMPRoper C5 NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0652 IMPRoper C5 NH1 CRHH NH1 500.00 {sd= 0.031} 0 -0.0660 IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250 IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142 IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506 IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618 IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169 IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069 IMPRoper CF CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9729 IMPRoper CH1E C CH2P N 500.00 {sd= 0.031} 0 0.0332 IMPRoper CH1E C H NH1 500.00 {sd= 0.031} 0 179.9918 IMPRoper CH1E C N CH1E 500.00 {sd= 0.031} 0 179.9873 IMPRoper CH1E C N CH2P 500.00 {sd= 0.031} 0 0.0025 IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018 IMPRoper CH1E C NH1 H 500.00 {sd= 0.031} 0 0.0023 IMPRoper CH1E C NH1 HA 500.00 {sd= 0.031} 0 66.2535 IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 IMPRoper CH1E N C CH2G 500.00 {sd= 0.031} 0 179.9856 IMPRoper CH1E N C O 500.00 {sd= 0.031} 0 0.0111 IMPRoper CH1E NH1 C CH2G 500.00 {sd= 0.031} 0 -179.9916 IMPRoper CH1E NH1 C O 500.00 {sd= 0.031} 0 -0.0057 IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957 IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000 IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679 IMPRoper CH2E CF CR1E CR1E 500.00 {sd= 0.031} 0 -179.9993 IMPRoper CH2E CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781 IMPRoper CH2E CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825 IMPRoper CH2E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.2137 IMPRoper CH2E CY CR1E CR1E 500.00 {sd= 0.031} 0 -179.9903 IMPRoper CH2G C CH2P N 500.00 {sd= 0.031} 0 -0.0151 IMPRoper CH2G C H NH1 500.00 {sd= 0.031} 0 180.0020 IMPRoper CH2G C N CH2P 500.00 {sd= 0.031} 0 -0.0116 IMPRoper CH2G C NH1 CH2G 500.00 {sd= 0.031} 0 179.9899 IMPRoper CH2G C NH1 H 500.00 {sd= 0.031} 0 0.0161 IMPRoper CH2G NH1 C O 500.00 {sd= 0.031} 0 -0.0048 IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -71.9385 IMPRoper CH2P CH1E HC HC 500.00 {sd= 0.031} 0 -70.7727 IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -71.8986 IMPRoper CH3E C NH1 HA 500.00 {sd= 0.031} 0 65.9907 IMPRoper CH3E C NH3 HA 500.00 {sd= 0.031} 0 65.6779 IMPRoper CH3E CH1E HA HA 500.00 {sd= 0.031} 0 -70.1069 IMPRoper CH3E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.0462 IMPRoper CH3E CH3E CH2E HA 500.00 {sd= 0.031} 0 -65.1424 IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521 IMPRoper CR1E C5 NH1 CRH 500.00 {sd= 0.031} 0 0.0557 IMPRoper CR1E C5 NR CRH 500.00 {sd= 0.031} 0 -0.0198 IMPRoper CR1E C5W CW CR1E 500.00 {sd= 0.031} 0 179.9645 IMPRoper CR1E CF CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 IMPRoper CR1E CF CR1E HA 500.00 {sd= 0.031} 0 -179.9624 IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935 IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535 IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109 IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135 IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133 IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 IMPRoper CR1E CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9725 IMPRoper CR1E CW CW CR1W 500.00 {sd= 0.031} 0 0.0072 IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720 IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985 IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175 IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206 IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685 IMPRoper CR1E NR C5 HA 500.00 {sd= 0.031} 0 -0.0096 IMPRoper CR1E NR CRH NH1 500.00 {sd= 0.031} 0 0.0490 IMPRoper CR1H C5 NH1 CRHH 500.00 {sd= 0.031} 0 0.0496 IMPRoper CR1H NH1 C5 HA 500.00 {sd= 0.031} 0 0.0047 IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534 IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275 IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902 IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587 IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194 IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546 IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429 IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123 IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414 IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788 IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528 IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662 IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270 IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517 IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051 IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263 IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282 IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032 IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692 IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934 IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494 IMPRoper HA HA CH1E S 500.00 {sd= 0.031} 0 -72.0980 IMPRoper HA HA CH1E SH1E 500.00 {sd= 0.031} 0 -72.0234 IMPRoper HA HA CH2E NH1 500.00 {sd= 0.031} 0 -70.1253 IMPRoper HA HA CH2E NH3 500.00 {sd= 0.031} 0 -70.4126 IMPRoper HA HA CH2E SM 500.00 {sd= 0.031} 0 -72.4655 IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561 IMPRoper HA HA CH2P NH3 500.00 {sd= 0.031} 0 -71.9018 IMPRoper HA HA SM HA 500.00 {sd= 0.031} 0 -65.1411 IMPRoper HC CH1E HC HC 500.00 {sd= 0.031} 0 -66.4313 IMPRoper HC CH2E HC HC 500.00 {sd= 0.031} 0 -66.4262 IMPRoper HC CH2G HC HC 500.00 {sd= 0.031} 0 -66.4073 IMPRoper HC HC C NC2 500.00 {sd= 0.031} 0 -0.0094 IMPRoper HC NC2 C NH1 500.00 {sd= 0.031} 0 0.0000 IMPRoper NH1 C5 CR1E NR 500.00 {sd= 0.031} 0 -0.0249 IMPRoper NH1 C5 CR1H NH1 500.00 {sd= 0.031} 0 -0.0178 IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078 DIHEdral C CH2E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH1E CH1E CH2E CH3E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH1E CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH1E CH2E CH2E SM 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH1E CH2E CY CR1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH2E CH1E CH1E NH1 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH2E CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH2E CH2E CH2E NH1 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH2E CH2E NH1 C 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH2E CH2E SM CH3E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH3E CH1E CH1E NH1 0.00 {sd= 0.031} 3 0.0000 DIHEdral CH3E CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CR1E C5W CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral CR1E CF CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 C5 CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E C 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E C5 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E C5W 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E CF 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E CY 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E OH1 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E S 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH1 CH1E CH2E SH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E C 0.00 {sd= 0.031} 3 0.0000 {Nter} DIHEdral NH3 CH1E CH2E C5 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E C5W 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E CF 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E CY 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E OH1 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E S 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH1E CH2E SH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral NH3 CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 {Lys} DIHEdral NR C5 CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral O C CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral OC C CH2E CH1E 0.00 {sd= 0.031} 3 0.0000 DIHEdral O C CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 DIHEdral OC C CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 set echo on message on end