Remarks ahx_xplor_par.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 17:39:47 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file ahx_msd.pdb Remarks Parameters for residue type AHX set echo=false end { Note: edit if necessary } BOND N_1 C_2 1000.0 1.469 ! Nobs = 1 BOND C_2 C_3 1000.0 1.530 ! Nobs = 1 BOND C_2 C_5 1000.0 1.506 ! Nobs = 1 BOND C_3 O_4 1000.0 1.429 ! Nobs = 1 BOND C_5 O_6 1000.0 1.212 ! Nobs = 1 BOND C_5 N_7 1000.0 1.347 ! Nobs = 1 BOND N_7 O_11 1000.0 1.416 ! Nobs = 1 BOND P_8 O_9 1000.0 1.480 ! Nobs = 1 BOND P_8 O_10 1000.0 1.610 ! Nobs = 1 BOND P_8 O_11 1000.0 1.609 ! Nobs = 1 BOND P_8 O_12 1000.0 1.609 ! Nobs = 1 BOND O_12 C_13 1000.0 1.428 ! Nobs = 1 BOND C_13 C_14 1000.0 1.529 ! Nobs = 1 BOND C_14 O_15 1000.0 1.437 ! Nobs = 1 BOND C_14 C_16 1000.0 1.540 ! Nobs = 1 BOND O_15 C_20 1000.0 1.444 ! Nobs = 1 BOND C_16 O_17 1000.0 1.429 ! Nobs = 1 BOND C_16 C_18 1000.0 1.552 ! Nobs = 1 BOND C_18 O_19 1000.0 1.429 ! Nobs = 1 BOND C_18 C_20 1000.0 1.550 ! Nobs = 1 BOND C_20 N_21 1000.0 1.464 ! Nobs = 1 BOND N_21 C_22 1000.0 1.363 ! Nobs = 1 BOND N_21 C_30 1000.0 1.372 ! Nobs = 1 BOND C_22 N_23 1000.0 1.302 ! Nobs = 1 BOND N_23 C_24 1000.0 1.355 ! Nobs = 1 BOND C_24 C_25 1000.0 1.405 ! Nobs = 1 BOND C_24 C_30 1000.0 1.404 ! Nobs = 1 BOND C_25 N_26 1000.0 1.385 ! Nobs = 1 BOND C_25 N_27 1000.0 1.328 ! Nobs = 1 BOND N_27 C_28 1000.0 1.320 ! Nobs = 1 BOND C_28 N_29 1000.0 1.316 ! Nobs = 1 BOND N_29 C_30 1000.0 1.329 ! Nobs = 1 { Note: edit if necessary } ANGLe N_1 C_2 C_3 500.0 109.47 ! Nobs = 1 ANGLe N_1 C_2 C_5 500.0 109.49 ! Nobs = 1 ANGLe C_3 C_2 C_5 500.0 109.54 ! Nobs = 1 ANGLe C_2 C_3 O_4 500.0 109.49 ! Nobs = 1 ANGLe C_2 C_5 O_6 500.0 120.00 ! Nobs = 1 ANGLe C_2 C_5 N_7 500.0 120.02 ! Nobs = 1 ANGLe O_6 C_5 N_7 500.0 119.99 ! Nobs = 1 ANGLe C_5 N_7 O_11 500.0 120.04 ! Nobs = 1 ANGLe O_9 P_8 O_10 500.0 109.47 ! Nobs = 1 ANGLe O_9 P_8 O_11 500.0 109.46 ! Nobs = 1 ANGLe O_9 P_8 O_12 500.0 109.44 ! Nobs = 1 ANGLe O_10 P_8 O_11 500.0 109.45 ! Nobs = 1 ANGLe O_10 P_8 O_12 500.0 109.48 ! Nobs = 1 ANGLe O_11 P_8 O_12 500.0 109.54 ! Nobs = 1 ANGLe N_7 O_11 P_8 500.0 106.87 ! Nobs = 1 ANGLe P_8 O_12 C_13 500.0 106.89 ! Nobs = 1 ANGLe O_12 C_13 C_14 500.0 109.55 ! Nobs = 1 ANGLe C_13 C_14 O_15 500.0 109.85 ! Nobs = 1 ANGLe C_13 C_14 C_16 500.0 109.91 ! Nobs = 1 ANGLe O_15 C_14 C_16 500.0 107.41 ! Nobs = 1 ANGLe C_14 O_15 C_20 500.0 107.00 ! Nobs = 1 ANGLe C_14 C_16 O_17 500.0 110.82 ! Nobs = 1 ANGLe C_14 C_16 C_18 500.0 104.07 ! Nobs = 1 ANGLe O_17 C_16 C_18 500.0 110.47 ! Nobs = 1 ANGLe C_16 C_18 O_19 500.0 110.87 ! Nobs = 1 ANGLe C_16 C_18 C_20 500.0 102.08 ! Nobs = 1 ANGLe O_19 C_18 C_20 500.0 110.92 ! Nobs = 1 ANGLe O_15 C_20 C_18 500.0 103.49 ! Nobs = 1 ANGLe O_15 C_20 N_21 500.0 110.67 ! Nobs = 1 ANGLe C_18 C_20 N_21 500.0 110.74 ! Nobs = 1 ANGLe C_20 N_21 C_22 500.0 126.27 ! Nobs = 1 ANGLe C_20 N_21 C_30 500.0 126.30 ! Nobs = 1 ANGLe C_22 N_21 C_30 500.0 107.44 ! Nobs = 1 ANGLe N_21 C_22 N_23 500.0 109.95 ! Nobs = 1 ANGLe C_22 N_23 C_24 500.0 109.45 ! Nobs = 1 ANGLe N_23 C_24 C_25 500.0 134.67 ! Nobs = 1 ANGLe N_23 C_24 C_30 500.0 107.11 ! Nobs = 1 ANGLe C_25 C_24 C_30 500.0 118.22 ! Nobs = 1 ANGLe C_24 C_25 N_26 500.0 120.76 ! Nobs = 1 ANGLe C_24 C_25 N_27 500.0 118.44 ! Nobs = 1 ANGLe N_26 C_25 N_27 500.0 120.81 ! Nobs = 1 ANGLe C_25 N_27 C_28 500.0 121.22 ! Nobs = 1 ANGLe N_27 C_28 N_29 500.0 122.42 ! Nobs = 1 ANGLe C_28 N_29 C_30 500.0 120.71 ! Nobs = 1 ANGLe N_21 C_30 C_24 500.0 106.05 ! Nobs = 1 ANGLe N_21 C_30 N_29 500.0 134.96 ! Nobs = 1 ANGLe C_24 C_30 N_29 500.0 118.99 ! Nobs = 1 { Note: edit if necessary } DIHEdral N_1 C_2 C_3 O_4 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.93 DIHEdral C_5 C_2 C_3 O_4 750.0 0 180.00 ! Nobs = 1 ... Value = -179.99 DIHEdral C_3 C_2 C_5 O_6 750.0 0 90.00 ! Nobs = 1 ... Value = 90.02 DIHEdral C_3 C_2 C_5 N_7 750.0 0 -90.00 ! Nobs = 1 ... Value = -89.96 DIHEdral C_2 C_5 N_7 O_11 750.0 0 180.00 ! Nobs = 1 ... Value = 179.96 DIHEdral O_6 C_5 N_7 O_11 750.0 0 0.00 ! Nobs = 1 ... Value = -0.02 DIHEdral C_5 N_7 O_11 P_8 750.0 0 180.00 ! Nobs = 1 ... Value = 179.99 DIHEdral O_9 P_8 O_11 N_7 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.98 DIHEdral O_10 P_8 O_11 N_7 750.0 0 60.00 ! Nobs = 1 ... Value = 59.99 DIHEdral O_12 P_8 O_11 N_7 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral O_9 P_8 O_12 C_13 750.0 0 60.00 ! Nobs = 1 ... Value = 60.02 DIHEdral O_10 P_8 O_12 C_13 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.96 DIHEdral O_11 P_8 O_12 C_13 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral P_8 O_12 C_13 C_14 750.0 0 180.00 ! Nobs = 1 ... Value = 179.97 DIHEdral O_12 C_13 C_14 O_15 750.0 0 60.00 ! Nobs = 1 ... Value = 61.70 DIHEdral O_12 C_13 C_14 C_16 750.0 0 180.00 ! Nobs = 1 ... Value = 179.68 DIHEdral C_13 C_14 C_16 O_17 750.0 0 120.00 ! Nobs = 1 ... Value = 119.86 DIHEdral C_13 C_14 C_16 C_18 750.0 0 -120.00 ! Nobs = 1 ... Value = -121.38 DIHEdral O_15 C_14 C_16 O_17 750.0 0 -120.00 ! Nobs = 1 ... Value = -120.66 DIHEdral O_15 C_14 C_16 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = -1.90 DIHEdral O_17 C_16 C_18 C_20 750.0 0 90.00 ! Nobs = 1 ... Value = 98.01 DIHEdral O_19 C_18 C_20 N_21 750.0 0 -90.00 ! Nobs = 1 ... Value = -86.17 DIHEdral C_18 C_20 N_21 C_22 750.0 0 -90.00 ! Nobs = 1 ... Value = -85.67 DIHEdral C_18 C_20 N_21 C_30 750.0 0 90.00 ! Nobs = 1 ... Value = 94.14 DIHEdral C_20 N_21 C_22 N_23 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral C_30 N_21 C_22 N_23 750.0 0 0.00 ! Nobs = 1 ... Value = 0.18 DIHEdral C_20 N_21 C_30 C_24 750.0 0 180.00 ! Nobs = 1 ... Value = 179.80 DIHEdral C_20 N_21 C_30 N_29 750.0 0 0.00 ! Nobs = 1 ... Value = 0.69 DIHEdral C_22 N_21 C_30 C_24 750.0 0 0.00 ! Nobs = 1 ... Value = -0.36 DIHEdral C_22 N_21 C_30 N_29 750.0 0 180.00 ! Nobs = 1 ... Value = -179.47 DIHEdral N_21 C_22 N_23 C_24 750.0 0 0.00 ! Nobs = 1 ... Value = 0.08 DIHEdral C_22 N_23 C_24 C_25 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral C_22 N_23 C_24 C_30 750.0 0 0.00 ! Nobs = 1 ... Value = -0.30 DIHEdral N_23 C_24 C_25 N_26 750.0 0 0.00 ! Nobs = 1 ... Value = -0.05 DIHEdral N_23 C_24 C_25 N_27 750.0 0 180.00 ! Nobs = 1 ... Value = 179.91 DIHEdral C_30 C_24 C_25 N_26 750.0 0 180.00 ! Nobs = 1 ... Value = -179.69 DIHEdral C_30 C_24 C_25 N_27 750.0 0 0.00 ! Nobs = 1 ... Value = 0.27 DIHEdral N_23 C_24 C_30 N_21 750.0 0 0.00 ! Nobs = 1 ... Value = 0.40 DIHEdral N_23 C_24 C_30 N_29 750.0 0 180.00 ! Nobs = 1 ... Value = 179.68 DIHEdral C_25 C_24 C_30 N_21 750.0 0 180.00 ! Nobs = 1 ... Value = -179.87 DIHEdral C_25 C_24 C_30 N_29 750.0 0 0.00 ! Nobs = 1 ... Value = -0.58 DIHEdral C_24 C_25 N_27 C_28 750.0 0 0.00 ! Nobs = 1 ... Value = 0.04 DIHEdral N_26 C_25 N_27 C_28 750.0 0 180.00 ! Nobs = 1 ... Value = 179.99 DIHEdral C_25 N_27 C_28 N_29 750.0 0 0.00 ! Nobs = 1 ... Value = -0.03 DIHEdral N_27 C_28 N_29 C_30 750.0 0 0.00 ! Nobs = 1 ... Value = -0.31 DIHEdral C_28 N_29 C_30 N_21 750.0 0 180.00 ! Nobs = 1 ... Value = 179.63 DIHEdral C_28 N_29 C_30 C_24 750.0 0 0.00 ! Nobs = 1 ... Value = 0.61 { Note: edit if necessary } IMPRoper C_2 N_1 C_3 C_5 750.0 0 -35.000 ! Nobs = 1 ... Value = -35.277 IMPRoper C_5 C_2 O_6 N_7 750.0 0 0.000 ! Nobs = 1 ... Value = 0.009 IMPRoper P_8 O_9 O_10 O_11 750.0 0 -35.000 ! Nobs = 1 ... Value = -35.868 IMPRoper C_14 C_13 O_15 C_16 750.0 0 -35.000 ! Nobs = 1 ... Value = -36.829 IMPRoper C_16 C_14 O_17 C_18 750.0 0 -35.000 ! Nobs = 1 ... Value = -38.585 IMPRoper C_18 C_16 O_19 C_20 750.0 0 -35.000 ! Nobs = 1 ... Value = -39.494 IMPRoper C_20 O_15 C_18 N_21 750.0 0 35.000 ! Nobs = 1 ... Value = 34.312 IMPRoper N_21 C_20 C_22 C_30 750.0 0 0.000 ! Nobs = 1 ... Value = -0.103 IMPRoper C_24 N_23 C_25 C_30 750.0 0 0.000 ! Nobs = 1 ... Value = -0.231 IMPRoper C_25 C_24 N_26 N_27 750.0 0 0.000 ! Nobs = 1 ... Value = -0.027 IMPRoper C_30 N_21 C_24 N_29 750.0 0 0.000 ! Nobs = 1 ... Value = 0.388 { Note: edit if necessary } NONBonded N_1 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_2 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_3 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_4 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_5 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_6 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded N_7 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded P_8 0.5849 3.3854 0.5849 3.3854 ! assuming Phosphorous NONBonded O_9 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded O_10 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded O_11 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded O_12 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_13 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_14 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_15 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_16 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_17 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_18 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_19 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_20 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_21 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_22 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_23 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_24 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_25 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_26 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded N_27 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_28 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_29 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_30 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon set echo=true end