! Filename = fg1_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 21:25:07 2008 for A. Nonymous ! Auto-generated by XPLO2D from file fg1_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue FG1 ! centre O30 ! atom O30 C27 O28 C26 O29 N25 C22 C23 C24 C19 \ C20 C21 C18 C17 N16 C12 O13 C11 N10 C8 \ O9 C7 C6 N5 C3 O4 C2 BR1 C14 O15 ! fragment_all O30 C27 O28 C26 O29 N25 C22 C23 C24 C19 \ C20 C21 C18 C17 N16 C12 O13 C11 N10 C8 \ O9 C7 C6 N5 C3 O4 C2 BR1 C14 O15 ! fragment_sc O30 C27 O28 C26 O29 N25 C22 C23 C24 C19 \ C20 C21 C18 C17 N16 C12 O13 C11 N10 C8 \ O9 C7 C6 N5 C3 O4 C2 BR1 C14 O15 ! side-chain O30 C27 O28 C26 O29 N25 C22 C23 C24 C19 \ C20 C21 C18 C17 N16 C12 O13 C11 N10 C8 \ O9 C7 C6 N5 C3 O4 C2 BR1 C14 O15 ! ! connectivity ! connect_all O30 C27 O28 connect_all C27 C26 O29 connect_all C26 N25 C22 C23 C24 C19 C20 C21 C22 connect_all C19 C18 C17 N16 C12 O13 connect_all C12 C11 N10 C8 O9 connect_all C11 C14 O15 connect_all C8 C7 C6 N5 C3 O4 connect_all C3 C2 BR1 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C17 C18 C19 C24 O30 C27 O28 C26 O29 N25 C22 C23 \ C24 C20 C21 torsion tor2 N16 C17 C18 C19 O30 C27 O28 C26 O29 N25 C22 C23 \ C24 C19 C20 C21 torsion tor3 C12 N16 C17 C18 O30 C27 O28 C26 O29 N25 C22 C23 \ C24 C19 C20 C21 C18 torsion tor4 N16 C12 C11 N10 N10 C8 O9 C7 C6 N5 C3 O4 C2 BR1 \ C14 O15 torsion tor5 C12 C11 N10 C8 C8 O9 C7 C6 N5 C3 O4 C2 BR1 torsion tor6 C12 C11 C14 O15 O15 torsion tor7 N10 C8 C7 C6 C6 N5 C3 O4 C2 BR1 torsion tor8 C8 C7 C6 N5 N5 C3 O4 C2 BR1 torsion tor9 C7 C6 N5 C3 C3 O4 C2 BR1 torsion tor10 N5 C3 C2 BR1 BR1 ! ! bond lengths ! bond_distance O30 C27 1.342 0.020 bond_distance C27 O28 1.214 0.020 bond_distance C27 C26 1.517 0.020 bond_distance C26 O29 1.221 0.020 bond_distance C26 N25 1.393 0.020 bond_distance N25 C22 1.396 0.020 bond_distance C22 C23 1.395 0.020 bond_distance C22 C21 1.395 0.020 bond_distance C23 C24 1.396 0.020 bond_distance C24 C19 1.386 0.020 bond_distance C19 C20 1.386 0.020 bond_distance C19 C18 1.510 0.020 bond_distance C20 C21 1.394 0.020 bond_distance C18 C17 1.527 0.020 bond_distance C17 N16 1.444 0.020 bond_distance N16 C12 1.387 0.020 bond_distance C12 O13 1.230 0.020 bond_distance C12 C11 1.525 0.020 bond_distance C11 N10 1.440 0.020 bond_distance C11 C14 1.525 0.020 bond_distance N10 C8 1.390 0.020 bond_distance C8 O9 1.229 0.020 bond_distance C8 C7 1.518 0.020 bond_distance C7 C6 1.523 0.020 bond_distance C6 N5 1.442 0.020 bond_distance N5 C3 1.387 0.020 bond_distance C3 O4 1.229 0.020 bond_distance C3 C2 1.504 0.020 bond_distance C2 BR1 1.938 0.020 bond_distance C14 O15 1.423 0.020 ! ! bond angles ! bond_angle O30 C27 O28 126.62 2.00 bond_angle O30 C27 C26 110.21 2.00 bond_angle O28 C27 C26 123.17 2.00 bond_angle C27 C26 O29 118.31 2.00 bond_angle C27 C26 N25 112.41 2.00 bond_angle O29 C26 N25 129.28 2.00 bond_angle C26 N25 C22 127.89 2.00 bond_angle N25 C22 C23 119.96 2.00 bond_angle N25 C22 C21 120.04 2.00 bond_angle C23 C22 C21 120.00 2.00 bond_angle C22 C23 C24 119.99 2.00 bond_angle C23 C24 C19 119.33 2.00 bond_angle C24 C19 C20 121.31 2.00 bond_angle C24 C19 C18 119.33 2.00 bond_angle C20 C19 C18 119.36 2.00 bond_angle C19 C20 C21 119.34 2.00 bond_angle C22 C21 C20 120.04 2.00 bond_angle C19 C18 C17 112.94 2.00 bond_angle C18 C17 N16 112.57 2.00 bond_angle C17 N16 C12 122.82 2.00 bond_angle N16 C12 O13 124.84 2.00 bond_angle N16 C12 C11 112.14 2.00 bond_angle O13 C12 C11 122.99 2.00 bond_angle C12 C11 N10 108.21 2.00 bond_angle C12 C11 C14 111.96 2.00 bond_angle N10 C11 C14 111.73 2.00 bond_angle C11 N10 C8 123.03 2.00 bond_angle N10 C8 O9 125.05 2.00 bond_angle N10 C8 C7 111.75 2.00 bond_angle O9 C8 C7 123.20 2.00 bond_angle C8 C7 C6 112.51 2.00 bond_angle C7 C6 N5 109.78 2.00 bond_angle C6 N5 C3 122.72 2.00 bond_angle N5 C3 O4 125.19 2.00 bond_angle N5 C3 C2 112.94 2.00 bond_angle O4 C3 C2 121.86 2.00 bond_angle C3 C2 BR1 106.56 2.00 bond_angle C11 C14 O15 110.29 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O30 C27 C26 O29 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed O30 C27 C26 N25 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed O28 C27 C26 O29 180.00 2.00 ! TRANS torsion - Actual value : -179.89 torsion_fixed O28 C27 C26 N25 0.00 2.00 ! CIS torsion - Actual value : 0.10 torsion_fixed C27 C26 N25 C22 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed O29 C26 N25 C22 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C26 N25 C22 C23 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C26 N25 C22 C21 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed N25 C22 C23 C24 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C21 C22 C23 C24 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed N25 C22 C21 C20 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C23 C22 C21 C20 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C22 C23 C24 C19 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C23 C24 C19 C20 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C23 C24 C19 C18 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C24 C19 C20 C21 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C18 C19 C20 C21 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible C24 C19 C18 C17 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.98 torsion_flexible C20 C19 C18 C17 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_fixed C19 C20 C21 C22 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_flexible C19 C18 C17 N16 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.16 torsion_flexible C18 C17 N16 C12 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.96 torsion_fixed C17 N16 C12 O13 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C17 N16 C12 C11 180.00 2.00 ! TRANS torsion - Actual value : -178.02 torsion_flexible N16 C12 C11 N10 143.00 20.00 ! Descriptive torsion - Actual value : 143.25 torsion_flexible N16 C12 C11 C14 -90.00 20.00 ! 60/90/120 torsion - Actual value : -93.18 torsion_flexible O13 C12 C11 N10 -35.00 20.00 ! Descriptive torsion - Actual value : -34.84 torsion_flexible O13 C12 C11 C14 90.00 20.00 ! 60/90/120 torsion - Actual value : 88.73 torsion_flexible C12 C11 N10 C8 -147.00 20.00 ! Descriptive torsion - Actual value : -146.83 torsion_flexible C14 C11 N10 C8 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.46 torsion_flexible C12 C11 C14 O15 -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.27 torsion_flexible N10 C11 C14 O15 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.29 torsion_fixed C11 N10 C8 O9 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C11 N10 C8 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.91 torsion_flexible N10 C8 C7 C6 -150.00 20.00 ! Descriptive torsion - Actual value : -149.99 torsion_flexible O9 C8 C7 C6 30.00 20.00 ! Descriptive torsion - Actual value : 29.87 torsion_flexible C8 C7 C6 N5 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.64 torsion_flexible C7 C6 N5 C3 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.03 torsion_fixed C6 N5 C3 O4 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C6 N5 C3 C2 180.00 2.00 ! TRANS torsion - Actual value : -179.21 torsion_flexible N5 C3 C2 BR1 120.00 20.00 ! 60/90/120 torsion - Actual value : 118.50 torsion_flexible O4 C3 C2 BR1 -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.75 ! ! improper torsion angles ! torsion_fixed C27 O30 O28 C26 0.00 2.00 ! Actual value : 0.05 torsion_fixed C26 C27 O29 N25 0.00 2.00 ! Actual value : -0.01 torsion_fixed C22 N25 C23 C21 0.00 2.00 ! Actual value : 0.00 torsion_fixed C19 C24 C20 C18 0.00 2.00 ! Actual value : -0.02 torsion_fixed C12 N16 O13 C11 0.00 2.00 ! Actual value : 1.30 torsion_fixed C11 C12 N10 C14 -35.00 2.00 ! Actual value : -32.69 torsion_fixed C8 N10 O9 C7 0.00 2.00 ! Actual value : -0.10 torsion_fixed C3 N5 O4 C2 0.00 2.00 ! Actual value : 0.52 !