NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
515553 | 1lud | 5396 | cing | 1-original | 5 | XPLOR/CNS | dihedral angle |
! Torsion angle restraints ! Phi restraints (126) assign (resid 1 and name c) (resid 2 and name n) (resid 2 and name ca)(resid 2 and name c) 1.0 -120.0 40.0 2 assign (resid 2 and name c) (resid 3 and name n) (resid 3 and name ca)(resid 3 and name c) 1.0 -100.0 40.0 2 assign (resid 3 and name c) (resid 4 and name n) (resid 4 and name ca)(resid 4 and name c) 1.0 -140.0 40.0 2 assign (resid 4 and name c) (resid 5 and name n) (resid 5 and name ca)(resid 5 and name c) 1.0 -140.0 30.0 2 assign (resid 5 and name c) (resid 6 and name n) (resid 6 and name ca)(resid 6 and name c) 1.0 -120.0 40.0 2 assign (resid 7 and name c) (resid 8 and name n) (resid 8 and name ca)(resid 8 and name c) 1.0 -120.0 50.0 2 assign (resid 8 and name c) (resid 9 and name n) (resid 9 and name ca)(resid 9 and name c) 1.0 -60.0 50.0 2 assign (resid 9 and name c) (resid 10 and name n) (resid 10 and name ca)(resid 10 and name c) 1.0 -111.0 50.0 2 assign (resid 11 and name c) (resid 12 and name n) (resid 12 and name ca)(resid 12 and name c) 1.0 -90.0 40.0 2 assign (resid 12 and name c) (resid 13 and name n) (resid 13 and name ca)(resid 13 and name c) 1.0 -120.0 30.0 2 assign (resid 14 and name c) (resid 15 and name n) (resid 15 and name ca)(resid 15 and name c) 1.0 -140.0 40.0 2 assign (resid 15 and name c) (resid 16 and name n) (resid 16 and name ca)(resid 16 and name c) 1.0 60.0 30.0 2 assign (resid 17 and name c) (resid 18 and name n) (resid 18 and name ca)(resid 18 and name c) 1.0 -87.0 50.0 2 assign (resid 22 and name c) (resid 23 and name n) (resid 23 and name ca)(resid 23 and name c) 1.0 -120.0 40.0 2 assign (resid 24 and name c) (resid 25 and name n) (resid 25 and name ca)(resid 25 and name c) 1.0 -60.0 30.0 2 assign (resid 25 and name c) (resid 26 and name n) (resid 26 and name ca)(resid 26 and name c) 1.0 -87.0 40.0 2 assign (resid 26 and name c) (resid 27 and name n) (resid 27 and name ca)(resid 27 and name c) 1.0 -66.0 30.0 2 assign (resid 27 and name c) (resid 28 and name n) (resid 28 and name ca)(resid 28 and name c) 1.0 -60.0 40.0 2 assign (resid 28 and name c) (resid 29 and name n) (resid 29 and name ca)(resid 29 and name c) 1.0 -69.0 40.0 2 assign (resid 29 and name c) (resid 30 and name n) (resid 30 and name ca)(resid 30 and name c) 1.0 -69.0 30.0 2 assign (resid 30 and name c) (resid 31 and name n) (resid 31 and name ca)(resid 31 and name c) 1.0 -60.0 30.0 2 assign (resid 31 and name c) (resid 32 and name n) (resid 32 and name ca)(resid 32 and name c) 1.0 -60.0 40.0 2 assign (resid 32 and name c) (resid 33 and name n) (resid 33 and name ca)(resid 33 and name c) 1.0 -87.0 40.0 2 assign (resid 33 and name c) (resid 34 and name n) (resid 34 and name ca)(resid 34 and name c) 1.0 -120.0 40.0 2 assign (resid 34 and name c) (resid 35 and name n) (resid 35 and name ca)(resid 35 and name c) 1.0 -60.0 30.0 2 assign (resid 36 and name c) (resid 37 and name n) (resid 37 and name ca)(resid 37 and name c) 1.0 -140.0 30.0 2 assign (resid 37 and name c) (resid 38 and name n) (resid 38 and name ca)(resid 38 and name c) 1.0 -110.0 40.0 2 assign (resid 38 and name c) (resid 39 and name n) (resid 39 and name ca)(resid 39 and name c) 1.0 -93.0 50.0 2 assign (resid 39 and name c) (resid 40 and name n) (resid 40 and name ca)(resid 40 and name c) 1.0 -123.0 30.0 2 assign (resid 40 and name c) (resid 41 and name n) (resid 41 and name ca)(resid 41 and name c) 1.0 -120.0 30.0 2 assign (resid 42 and name c) (resid 43 and name n) (resid 43 and name ca)(resid 43 and name c) 1.0 -69.0 30.0 2 assign (resid 43 and name c) (resid 44 and name n) (resid 44 and name ca)(resid 44 and name c) 1.0 -69.0 30.0 2 assign (resid 44 and name c) (resid 45 and name n) (resid 45 and name ca)(resid 45 and name c) 1.0 -69.0 30.0 2 assign (resid 46 and name c) (resid 47 and name n) (resid 47 and name ca)(resid 47 and name c) 1.0 -75.0 30.0 2 assign (resid 47 and name c) (resid 48 and name n) (resid 48 and name ca)(resid 48 and name c) 1.0 -69.0 30.0 2 assign (resid 48 and name c) (resid 49 and name n) (resid 49 and name ca)(resid 49 and name c) 1.0 -69.0 30.0 2 assign (resid 50 and name c) (resid 51 and name n) (resid 51 and name ca)(resid 51 and name c) 1.0 -120.0 40.0 2 assign (resid 51 and name c) (resid 52 and name n) (resid 52 and name ca)(resid 52 and name c) 1.0 -110.0 40.0 2 assign (resid 53 and name c) (resid 54 and name n) (resid 54 and name ca)(resid 54 and name c) 1.0 -75.0 40.0 2 assign (resid 55 and name c) (resid 56 and name n) (resid 56 and name ca)(resid 56 and name c) 1.0 60.0 40.0 2 assign (resid 56 and name c) (resid 57 and name n) (resid 57 and name ca)(resid 57 and name c) 1.0 -141.0 50.0 2 assign (resid 57 and name c) (resid 58 and name n) (resid 58 and name ca)(resid 58 and name c) 1.0 -108.0 40.0 2 assign (resid 59 and name c) (resid 60 and name n) (resid 60 and name ca)(resid 60 and name c) 1.0 -120.0 30.0 2 assign (resid 60 and name c) (resid 61 and name n) (resid 61 and name ca)(resid 61 and name c) 1.0 -100.0 40.0 2 assign (resid 61 and name c) (resid 62 and name n) (resid 62 and name ca)(resid 62 and name c) 1.0 -120.0 50.0 2 assign (resid 62 and name c) (resid 63 and name n) (resid 63 and name ca)(resid 63 and name c) 1.0 -120.0 50.0 2 assign (resid 63 and name c) (resid 64 and name n) (resid 64 and name ca)(resid 64 and name c) 1.0 -100.0 50.0 2 assign (resid 64 and name c) (resid 65 and name n) (resid 65 and name ca)(resid 65 and name c) 1.0 -120.0 50.0 2 assign (resid 66 and name c) (resid 67 and name n) (resid 67 and name ca)(resid 67 and name c) 1.0 -110.0 40.0 2 assign (resid 67 and name c) (resid 68 and name n) (resid 68 and name ca)(resid 68 and name c) 1.0 -90.0 40.0 2 assign (resid 68 and name c) (resid 69 and name n) (resid 69 and name ca)(resid 69 and name c) 1.0 -120.0 40.0 2 assign (resid 69 and name c) (resid 70 and name n) (resid 70 and name ca)(resid 70 and name c) 1.0 -110.0 30.0 2 assign (resid 70 and name c) (resid 71 and name n) (resid 71 and name ca)(resid 71 and name c) 1.0 -69.0 40.0 2 assign (resid 72 and name c) (resid 73 and name n) (resid 73 and name ca)(resid 73 and name c) 1.0 -120.0 40.0 2 assign (resid 73 and name c) (resid 74 and name n) (resid 74 and name ca)(resid 74 and name c) 1.0 -110.0 50.0 2 assign (resid 74 and name c) (resid 75 and name n) (resid 75 and name ca)(resid 75 and name c) 1.0 -110.0 50.0 2 assign (resid 75 and name c) (resid 76 and name n) (resid 76 and name ca)(resid 76 and name c) 1.0 -120.0 40.0 2 assign (resid 76 and name c) (resid 77 and name n) (resid 77 and name ca)(resid 77 and name c) 1.0 -120.0 40.0 2 assign (resid 77 and name c) (resid 78 and name n) (resid 78 and name ca)(resid 78 and name c) 1.0 -140.0 40.0 2 assign (resid 78 and name c) (resid 79 and name n) (resid 79 and name ca)(resid 79 and name c) 1.0 -60.0 30.0 2 assign (resid 79 and name c) (resid 80 and name n) (resid 80 and name ca)(resid 80 and name c) 1.0 -60.0 30.0 2 assign (resid 80 and name c) (resid 81 and name n) (resid 81 and name ca)(resid 81 and name c) 1.0 -60.0 30.0 2 assign (resid 81 and name c) (resid 82 and name n) (resid 82 and name ca)(resid 82 and name c) 1.0 -60.0 30.0 2 assign (resid 82 and name c) (resid 83 and name n) (resid 83 and name ca)(resid 83 and name c) 1.0 -60.0 30.0 2 assign (resid 83 and name c) (resid 84 and name n) (resid 84 and name ca)(resid 84 and name c) 1.0 -60.0 30.0 2 assign (resid 84 and name c) (resid 85 and name n) (resid 85 and name ca)(resid 85 and name c) 1.0 -60.0 40.0 2 assign (resid 85 and name c) (resid 86 and name n) (resid 86 and name ca)(resid 86 and name c) 1.0 -69.0 30.0 2 assign (resid 86 and name c) (resid 87 and name n) (resid 87 and name ca)(resid 87 and name c) 1.0 -69.0 30.0 2 assign (resid 88 and name c) (resid 89 and name n) (resid 89 and name ca)(resid 89 and name c) 1.0 -120.0 30.0 2 assign (resid 91 and name c) (resid 92 and name n) (resid 92 and name ca)(resid 92 and name c) 1.0 -120.0 40.0 2 assign (resid 92 and name c) (resid 93 and name n) (resid 93 and name ca)(resid 93 and name c) 1.0 -120.0 40.0 2 assign (resid 95 and name c) (resid 96 and name n) (resid 96 and name ca)(resid 96 and name c) 1.0 -120.0 50.0 2 assign (resid 96 and name c) (resid 97 and name n) (resid 97 and name ca)(resid 97 and name c) 1.0 -100.0 50.0 2 assign (resid 98 and name c) (resid 99 and name n) (resid 99 and name ca)(resid 99 and name c) 1.0 -60.0 40.0 2 assign (resid 99 and name c) (resid 100 and name n) (resid 100 and name ca)(resid 100 and name c) 1.0 -60.0 40.0 2 assign (resid 100 and name c) (resid 101 and name n) (resid 101 and name ca)(resid 101 and name c) 1.0 -69.0 30.0 2 assign (resid 101 and name c) (resid 102 and name n) (resid 102 and name ca)(resid 102 and name c) 1.0 -78.0 30.0 2 assign (resid 102 and name c) (resid 103 and name n) (resid 103 and name ca)(resid 103 and name c) 1.0 -51.0 30.0 2 assign (resid 104 and name c) (resid 105 and name n) (resid 105 and name ca)(resid 105 and name c) 1.0 -63.0 30.0 2 assign (resid 105 and name c) (resid 106 and name n) (resid 106 and name ca)(resid 106 and name c) 1.0 -120.0 40.0 2 assign (resid 106 and name c) (resid 107 and name n) (resid 107 and name ca)(resid 107 and name c) 1.0 -78.0 40.0 2 assign (resid 107 and name c) (resid 108 and name n) (resid 108 and name ca)(resid 108 and name c) 1.0 -93.0 30.0 2 assign (resid 108 and name c) (resid 109 and name n) (resid 109 and name ca)(resid 109 and name c) 1.0 -120.0 40.0 2 assign (resid 109 and name c) (resid 110 and name n) (resid 110 and name ca)(resid 110 and name c) 1.0 -111.0 50.0 2 assign (resid 110 and name c) (resid 111 and name n) (resid 111 and name ca)(resid 111 and name c) 1.0 -120.0 30.0 2 assign (resid 111 and name c) (resid 112 and name n) (resid 112 and name ca)(resid 112 and name c) 1.0 -120.0 40.0 2 assign (resid 112 and name c) (resid 113 and name n) (resid 113 and name ca)(resid 113 and name c) 1.0 -120.0 30.0 2 assign (resid 113 and name c) (resid 114 and name n) (resid 114 and name ca)(resid 114 and name c) 1.0 -120.0 50.0 2 assign (resid 115 and name c) (resid 116 and name n) (resid 116 and name ca)(resid 116 and name c) 1.0 -120.0 30.0 2 assign (resid 116 and name c) (resid 117 and name n) (resid 117 and name ca)(resid 117 and name c) 1.0 -120.0 40.0 2 assign (resid 117 and name c) (resid 118 and name n) (resid 118 and name ca)(resid 118 and name c) 1.0 -93.0 40.0 2 assign (resid 120 and name c) (resid 121 and name n) (resid 121 and name ca)(resid 121 and name c) 1.0 -100.0 40.0 2 assign (resid 121 and name c) (resid 122 and name n) (resid 122 and name ca)(resid 122 and name c) 1.0 -120.0 30.0 2 assign (resid 124 and name c) (resid 125 and name n) (resid 125 and name ca)(resid 125 and name c) 1.0 -120.0 30 2 assign (resid 125 and name c) (resid 126 and name n) (resid 126 and name ca)(resid 126 and name c) 1.0 -110.0 50.0 2 assign (resid 126 and name c) (resid 127 and name n) (resid 127 and name ca)(resid 127 and name c) 1.0 -120.0 30.0 2 assign (resid 127 and name c) (resid 128 and name n) (resid 128 and name ca)(resid 128 and name c) 1.0 -90.0 40.0 2 assign (resid 128 and name c) (resid 129 and name n) (resid 129 and name ca)(resid 129 and name c) 1.0 -60.0 40.0 2 assign (resid 130 and name c) (resid 131 and name n) (resid 131 and name ca)(resid 131 and name c) 1.0 -100.0 40.0 2 assign (resid 131 and name c) (resid 132 and name n) (resid 132 and name ca)(resid 132 and name c) 1.0 -100.0 40.0 2 assign (resid 132 and name c) (resid 133 and name n) (resid 133 and name ca)(resid 133 and name c) 1.0 -60.0 30.0 2 assign (resid 133 and name c) (resid 134 and name n) (resid 134 and name ca)(resid 134 and name c) 1.0 -75.0 30.0 2 assign (resid 135 and name c) (resid 136 and name n) (resid 136 and name ca)(resid 136 and name c) 1.0 -120.0 50.0 2 assign (resid 136 and name c) (resid 137 and name n) (resid 137 and name ca)(resid 137 and name c) 1.0 -120.0 40.0 2 assign (resid 137 and name c) (resid 138 and name n) (resid 138 and name ca)(resid 138 and name c) 1.0 -90.0 40.0 2 assign (resid 138 and name c) (resid 139 and name n) (resid 139 and name ca)(resid 139 and name c) 1.0 -120.0 30.0 2 assign (resid 140 and name c) (resid 141 and name n) (resid 141 and name ca)(resid 141 and name c) 1.0 -140.0 30.0 2 assign (resid 141 and name c) (resid 142 and name n) (resid 142 and name ca)(resid 142 and name c) 1.0 -120.0 40.0 2 assign (resid 142 and name c) (resid 143 and name n) (resid 143 and name ca)(resid 143 and name c) 1.0 -90.0 50.0 2 assign (resid 143 and name c) (resid 144 and name n) (resid 144 and name ca)(resid 144 and name c) 1.0 -140.0 30.0 2 assign (resid 144 and name c) (resid 145 and name n) (resid 145 and name ca)(resid 145 and name c) 1.0 -120.0 30.0 2 assign (resid 145 and name c) (resid 146 and name n) (resid 146 and name ca)(resid 146 and name c) 1.0 -120.0 40.0 2 assign (resid 146 and name c) (resid 147 and name n) (resid 147 and name ca)(resid 147 and name c) 1.0 -78.0 40.0 2 assign (resid 147 and name c) (resid 148 and name n) (resid 148 and name ca)(resid 148 and name c) 1.0 -90.0 50.0 2 assign (resid 149 and name c) (resid 150 and name n) (resid 150 and name ca)(resid 150 and name c) 1.0 -69.0 30.0 2 assign (resid 150 and name c) (resid 151 and name n) (resid 151 and name ca)(resid 151 and name c) 1.0 -110.0 40.0 2 assign (resid 151 and name c) (resid 152 and name n) (resid 152 and name ca)(resid 152 and name c) 1.0 -63.0 30.0 2 assign (resid 152 and name c) (resid 153 and name n) (resid 153 and name ca)(resid 153 and name c) 1.0 -120.0 60.0 2 assign (resid 153 and name c) (resid 154 and name n) (resid 154 and name ca)(resid 154 and name c) 1.0 -120.0 30.0 2 assign (resid 154 and name c) (resid 155 and name n) (resid 155 and name ca)(resid 155 and name c) 1.0 -110.0 40.0 2 assign (resid 155 and name c) (resid 156 and name n) (resid 156 and name ca)(resid 156 and name c) 1.0 -110.0 40.0 2 assign (resid 157 and name c) (resid 158 and name n) (resid 158 and name ca)(resid 158 and name c) 1.0 -120.0 30.0 2 assign (resid 158 and name c) (resid 159 and name n) (resid 159 and name ca)(resid 159 and name c) 1.0 -120.0 30.0 2 assign (resid 159 and name c) (resid 160 and name n) (resid 160 and name ca)(resid 160 and name c) 1.0 -69.0 30.0 2 assign (resid 160 and name c) (resid 161 and name n) (resid 161 and name ca)(resid 161 and name c) 1.0 -120.0 60.0 2 assign (resid 161 and name c) (resid 162 and name n) (resid 162 and name ca)(resid 162 and name c) 1.0 -120.0 60.0 2 ! Psi restraints (121) assign (resid 2 and name n) (resid 2 and name ca) (resid 2 and name c) (resid 3 and name n) 1.0 135.0 40.0 2 assign (resid 3 and name n) (resid 3 and name ca) (resid 3 and name c) (resid 4 and name n) 1.0 120.0 50.0 2 assign (resid 4 and name n) (resid 4 and name ca) (resid 4 and name c) (resid 5 and name n) 1.0 120.0 40.0 2 assign (resid 5 and name n) (resid 5 and name ca) (resid 5 and name c) (resid 6 and name n) 1.0 140.0 40.0 2 assign (resid 6 and name n) (resid 6 and name ca) (resid 6 and name c) (resid 7 and name n) 1.0 120.0 40.0 2 assign (resid 7 and name n) (resid 7 and name ca) (resid 7 and name c) (resid 8 and name n) 1.0 140.0 40.0 2 assign (resid 8 and name n) (resid 8 and name ca) (resid 8 and name c) (resid 9 and name n) 1.0 140.0 60.0 3 assign (resid 9 and name n) (resid 9 and name ca) (resid 9 and name c) (resid 10 and name n) 1.0 -30.0 50.0 3 assign (resid 10 and name n) (resid 10 and name ca) (resid 10 and name c) (resid 11 and name n) 1.0 -18.0 50.0 2 assign (resid 12 and name n) (resid 12 and name ca) (resid 12 and name c) (resid 13 and name n) 1.0 135.0 50.0 2 assign (resid 13 and name n) (resid 13 and name ca) (resid 13 and name c) (resid 14 and name n) 1.0 -18.0 50.0 2 assign (resid 15 and name n) (resid 15 and name ca) (resid 15 and name c) (resid 16 and name n) 1.0 123.0 50.0 2 assign (resid 16 and name n) (resid 16 and name ca) (resid 16 and name c) (resid 17 and name n) 1.0 60.0 60.0 2 assign (resid 18 and name n) (resid 18 and name ca) (resid 18 and name c) (resid 19 and name n) 1.0 144.0 50.0 2 assign (resid 21 and name n) (resid 21 and name ca) (resid 21 and name c) (resid 22 and name n) 1.0 160.0 40.0 2 assign (resid 22 and name n) (resid 22 and name ca) (resid 22 and name c) (resid 23 and name n) 1.0 120.0 40.0 2 assign (resid 25 and name n) (resid 25 and name ca) (resid 25 and name c) (resid 26 and name n) 1.0 -60.0 40.0 2 assign (resid 26 and name n) (resid 26 and name ca) (resid 26 and name c) (resid 27 and name n) 1.0 -30.0 40.0 2 assign (resid 27 and name n) (resid 27 and name ca) (resid 27 and name c) (resid 28 and name n) 1.0 -60.0 40.0 2 assign (resid 28 and name n) (resid 28 and name ca) (resid 28 and name c) (resid 29 and name n) 1.0 -39.0 40.0 2 assign (resid 29 and name n) (resid 29 and name ca) (resid 29 and name c) (resid 30 and name n) 1.0 -39.0 40.0 2 assign (resid 30 and name n) (resid 30 and name ca) (resid 30 and name c) (resid 31 and name n) 1.0 -60.0 40.0 2 assign (resid 31 and name n) (resid 31 and name ca) (resid 31 and name c) (resid 32 and name n) 1.0 -30.0 40.0 2 assign (resid 32 and name n) (resid 32 and name ca) (resid 32 and name c) (resid 33 and name n) 1.0 -39.0 40.0 2 assign (resid 33 and name n) (resid 33 and name ca) (resid 33 and name c) (resid 34 and name n) 1.0 25.0 50.0 2 assign (resid 34 and name n) (resid 34 and name ca) (resid 34 and name c) (resid 35 and name n) 1.0 3.0 40.0 2 assign (resid 35 and name n) (resid 35 and name ca) (resid 35 and name c) (resid 36 and name n) 1.0 140.0 40.0 2 assign (resid 38 and name n) (resid 38 and name ca) (resid 38 and name c) (resid 39 and name n) 1.0 117.0 40.0 2 assign (resid 39 and name n) (resid 39 and name ca) (resid 39 and name c) (resid 40 and name n) 1.0 120.0 50.0 2 assign (resid 40 and name n) (resid 40 and name ca) (resid 40 and name c) (resid 41 and name n) 1.0 120.0 40.0 2 assign (resid 41 and name n) (resid 41 and name ca) (resid 41 and name c) (resid 42 and name n) 1.0 155.0 40.0 2 assign (resid 43 and name n) (resid 43 and name ca) (resid 43 and name c) (resid 44 and name n) 1.0 -39.0 40.0 2 assign (resid 44 and name n) (resid 44 and name ca) (resid 44 and name c) (resid 45 and name n) 1.0 -60.0 30.0 2 assign (resid 45 and name n) (resid 45 and name ca) (resid 45 and name c) (resid 46 and name n) 1.0 -50.0 40.0 2 assign (resid 46 and name n) (resid 46 and name ca) (resid 46 and name c) (resid 47 and name n) 1.0 -40.0 40.0 2 assign (resid 47 and name n) (resid 47 and name ca) (resid 47 and name c) (resid 48 and name n) 1.0 -30.0 40.0 2 assign (resid 48 and name n) (resid 48 and name ca) (resid 48 and name c) (resid 49 and name n) 1.0 -30.0 40.0 2 assign (resid 51 and name n) (resid 51 and name ca) (resid 51 and name c) (resid 52 and name n) 1.0 120.0 50.0 2 assign (resid 52 and name n) (resid 52 and name ca) (resid 52 and name c) (resid 53 and name n) 1.0 140.0 40.0 2 assign (resid 56 and name n) (resid 56 and name ca) (resid 56 and name c) (resid 57 and name n) 1.0 51.0 40.0 2 assign (resid 57 and name n) (resid 57 and name ca) (resid 57 and name c) (resid 58 and name n) 1.0 151.0 40.0 2 assign (resid 58 and name n) (resid 58 and name ca) (resid 58 and name c) (resid 59 and name n) 1.0 120.0 40.0 2 assign (resid 59 and name n) (resid 59 and name ca) (resid 59 and name c) (resid 60 and name n) 1.0 120.0 40.0 2 assign (resid 60 and name n) (resid 60 and name ca) (resid 60 and name c) (resid 61 and name n) 1.0 120.0 40.0 2 assign (resid 61 and name n) (resid 61 and name ca) (resid 61 and name c) (resid 62 and name n) 1.0 140.0 40.0 2 assign (resid 62 and name n) (resid 62 and name ca) (resid 62 and name c) (resid 63 and name n) 1.0 120.0 40.0 2 assign (resid 65 and name n) (resid 65 and name ca) (resid 65 and name c) (resid 66 and name n) 1.0 141.0 40.0 2 assign (resid 67 and name n) (resid 67 and name ca) (resid 67 and name c) (resid 68 and name n) 1.0 10.0 60.0 2 assign (resid 69 and name n) (resid 69 and name ca) (resid 69 and name c) (resid 70 and name n) 1.0 120.0 50.0 2 assign (resid 70 and name n) (resid 70 and name ca) (resid 70 and name c) (resid 71 and name n) 1.0 120.0 50.0 2 assign (resid 71 and name n) (resid 71 and name ca) (resid 71 and name c) (resid 72 and name n) 1.0 120.0 40.0 2 assign (resid 73 and name n) (resid 73 and name ca) (resid 73 and name c) (resid 74 and name n) 1.0 135.0 40.0 2 assign (resid 74 and name n) (resid 74 and name ca) (resid 74 and name c) (resid 75 and name n) 1.0 123.0 40.0 2 assign (resid 75 and name n) (resid 75 and name ca) (resid 75 and name c) (resid 76 and name n) 1.0 111.0 40.0 2 assign (resid 76 and name n) (resid 76 and name ca) (resid 76 and name c) (resid 77 and name n) 1.0 147.0 40.0 2 assign (resid 77 and name n) (resid 77 and name ca) (resid 77 and name c) (resid 78 and name n) 1.0 30.0 30.0 2 assign (resid 80 and name n) (resid 80 and name ca) (resid 80 and name c) (resid 81 and name n) 1.0 -45.0 30.0 2 assign (resid 81 and name n) (resid 81 and name ca) (resid 81 and name c) (resid 82 and name n) 1.0 -45.0 30.0 2 assign (resid 82 and name n) (resid 82 and name ca) (resid 82 and name c) (resid 83 and name n) 1.0 -51.0 30.0 2 assign (resid 83 and name n) (resid 83 and name ca) (resid 83 and name c) (resid 84 and name n) 1.0 -51.0 30.0 2 assign (resid 84 and name n) (resid 84 and name ca) (resid 84 and name c) (resid 85 and name n) 1.0 -45.0 30.0 2 assign (resid 86 and name n) (resid 86 and name ca) (resid 86 and name c) (resid 87 and name n) 1.0 -45.0 30.0 2 assign (resid 87 and name n) (resid 87 and name ca) (resid 87 and name c) (resid 88 and name n) 1.0 -51.0 40.0 2 assign (resid 88 and name n) (resid 88 and name ca) (resid 88 and name c) (resid 89 and name n) 1.0 -15.0 50.0 2 assign (resid 91 and name n) (resid 91 and name ca) (resid 91 and name c) (resid 92 and name n) 1.0 -24.0 40.0 2 assign (resid 92 and name n) (resid 92 and name ca) (resid 92 and name c) (resid 93 and name n) 1.0 140.0 40.0 2 assign (resid 93 and name n) (resid 93 and name ca) (resid 93 and name c) (resid 94 and name n) 1.0 162.0 40.0 2 assign (resid 94 and name n) (resid 94 and name ca) (resid 94 and name c) (resid 95 and name n) 1.0 120.0 40.0 2 assign (resid 95 and name n) (resid 95 and name ca) (resid 95 and name c) (resid 96 and name n) 1.0 120.0 40.0 2 assign (resid 96 and name n) (resid 96 and name ca) (resid 96 and name c) (resid 97 and name n) 1.0 120.0 50.0 2 assign (resid 97 and name n) (resid 97 and name ca) (resid 97 and name c) (resid 98 and name n) 1.0 -36.0 40.0 2 assign (resid 100 and name n) (resid 100 and name ca) (resid 100 and name c) (resid 101 and name n) 1.0 -36.0 40.0 2 assign (resid 101 and name n) (resid 101 and name ca) (resid 101 and name c) (resid 102 and name n) 1.0 -36.0 30.0 2 assign (resid 102 and name n) (resid 102 and name ca) (resid 102 and name c) (resid 103 and name n) 1.0 -54.0 30.0 2 assign (resid 103 and name n) (resid 103 and name ca) (resid 103 and name c) (resid 104 and name n) 1.0 -60.0 40.0 2 assign (resid 104 and name n) (resid 104 and name ca) (resid 104 and name c) (resid 105 and name n) 1.0 -39.0 30.0 2 assign (resid 105 and name n) (resid 105 and name ca) (resid 105 and name c) (resid 106 and name n) 1.0 -45.0 30.0 2 assign (resid 106 and name n) (resid 106 and name ca) (resid 106 and name c) (resid 107 and name n) 1.0 12.0 40.0 2 assign (resid 107 and name n) (resid 107 and name ca) (resid 107 and name c) (resid 108 and name n) 1.0 -30.0 50.0 2 assign (resid 109 and name n) (resid 109 and name ca) (resid 109 and name c) (resid 110 and name n) 1.0 33.0 50.0 2 assign (resid 110 and name n) (resid 110 and name ca) (resid 110 and name c) (resid 111 and name n) 1.0 140.0 50.0 2 assign (resid 111 and name n) (resid 111 and name ca) (resid 111 and name c) (resid 112 and name n) 1.0 -30.0 50.0 2 assign (resid 112 and name n) (resid 112 and name ca) (resid 112 and name c) (resid 113 and name n) 1.0 147.0 40.0 2 assign (resid 113 and name n) (resid 113 and name ca) (resid 113 and name c) (resid 114 and name n) 1.0 120.0 50.0 2 assign (resid 114 and name n) (resid 114 and name ca) (resid 114 and name c) (resid 115 and name n) 1.0 120.0 60.0 2 assign (resid 115 and name n) (resid 115 and name ca) (resid 115 and name c) (resid 116 and name n) 1.0 140.0 50.0 2 assign (resid 116 and name n) (resid 116 and name ca) (resid 116 and name c) (resid 117 and name n) 1.0 120.0 40.0 2 assign (resid 117 and name n) (resid 117 and name ca) (resid 117 and name c) (resid 118 and name n) 1.0 135.0 40.0 2 assign (resid 118 and name n) (resid 118 and name ca) (resid 118 and name c) (resid 119 and name n) 1.0 144.0 50.0 2 assign (resid 122 and name n) (resid 122 and name ca) (resid 122 and name c) (resid 123 and name n) 1.0 120.0 40.0 2 assign (resid 123 and name n) (resid 123 and name ca) (resid 123 and name c) (resid 124 and name n) 1.0 140.0 40.0 2 assign (resid 125 and name n) (resid 125 and name ca) (resid 125 and name c) (resid 126 and name n) 1.0 -30.0 40.0 2 assign (resid 126 and name n) (resid 126 and name ca) (resid 126 and name c) (resid 127 and name n) 1.0 135.0 50.0 2 assign (resid 127 and name n) (resid 127 and name ca) (resid 127 and name c) (resid 128 and name n) 1.0 140.0 40.0 2 assign (resid 131 and name n) (resid 131 and name ca) (resid 131 and name c) (resid 132 and name n) 1.0 153.0 30.0 2 assign (resid 132 and name n) (resid 132 and name ca) (resid 132 and name c) (resid 133 and name n) 1.0 112.0 50.0 2 assign (resid 133 and name n) (resid 133 and name ca) (resid 133 and name c) (resid 134 and name n) 1.0 -30.0 40.0 2 assign (resid 134 and name n) (resid 134 and name ca) (resid 134 and name c) (resid 135 and name n) 1.0 -30.0 40.0 2 assign (resid 136 and name n) (resid 136 and name ca) (resid 136 and name c) (resid 137 and name n) 1.0 140.0 40.0 2 assign (resid 137 and name n) (resid 137 and name ca) (resid 137 and name c) (resid 138 and name n) 1.0 140.0 40.0 2 assign (resid 138 and name n) (resid 138 and name ca) (resid 138 and name c) (resid 139 and name n) 1.0 120.0 40.0 2 assign (resid 139 and name n) (resid 139 and name ca) (resid 139 and name c) (resid 140 and name n) 1.0 -60.0 40.0 2 assign (resid 140 and name n) (resid 140 and name ca) (resid 140 and name c) (resid 141 and name n) 1.0 158.0 40.0 2 assign (resid 141 and name n) (resid 141 and name ca) (resid 141 and name c) (resid 142 and name n) 1.0 120.0 40.0 2 assign (resid 142 and name n) (resid 142 and name ca) (resid 142 and name c) (resid 143 and name n) 1.0 120.0 40.0 2 assign (resid 144 and name n) (resid 144 and name ca) (resid 144 and name c) (resid 145 and name n) 1.0 140.0 40.0 2 assign (resid 145 and name n) (resid 145 and name ca) (resid 145 and name c) (resid 146 and name n) 1.0 120.0 40.0 2 assign (resid 146 and name n) (resid 146 and name ca) (resid 146 and name c) (resid 147 and name n) 1.0 140.0 60.0 2 assign (resid 147 and name n) (resid 147 and name ca) (resid 147 and name c) (resid 148 and name n) 1.0 -45.0 30.0 2 assign (resid 148 and name n) (resid 148 and name ca) (resid 148 and name c) (resid 149 and name n) 1.0 140.0 40.0 2 assign (resid 150 and name n) (resid 150 and name ca) (resid 150 and name c) (resid 151 and name n) 1.0 -21.0 40.0 2 assign (resid 151 and name n) (resid 151 and name ca) (resid 151 and name c) (resid 152 and name n) 1.0 3.0 30.0 2 assign (resid 152 and name n) (resid 152 and name ca) (resid 152 and name c) (resid 153 and name n) 1.0 120.0 40.0 2 assign (resid 153 and name n) (resid 153 and name ca) (resid 153 and name c) (resid 154 and name n) 1.0 155.0 40.0 2 assign (resid 154 and name n) (resid 154 and name ca) (resid 154 and name c) (resid 155 and name n) 1.0 120.0 40.0 2 assign (resid 155 and name n) (resid 155 and name ca) (resid 155 and name c) (resid 156 and name n) 1.0 120.0 50.0 2 assign (resid 156 and name n) (resid 156 and name ca) (resid 156 and name c) (resid 157 and name n) 1.0 120.0 30.0 2 assign (resid 158 and name n) (resid 158 and name ca) (resid 158 and name c) (resid 159 and name n) 1.0 140.0 40.0 2 assign (resid 159 and name n) (resid 159 and name ca) (resid 159 and name c) (resid 160 and name n) 1.0 140.0 40.0 2 assign (resid 160 and name n) (resid 160 and name ca) (resid 160 and name c) (resid 161 and name n) 1.0 120.0 30.0 2 assign (resid 161 and name n) (resid 161 and name ca) (resid 161 and name c) (resid 162 and name n) 1.0 140.0 50.0 2 ! Chi-1 restraints (87) assign (resid 3 and name n) (resid 3 and name ca) (resid 3 and name cb) (resid 3 and name cg) 1.0 -93.0 30.0 2 assign (resid 4 and name n) (resid 4 and name ca) (resid 4 and name cb) (resid 4 and name cg) 1.0 180.0 40.0 2 assign (resid 5 and name n) (resid 5 and name ca) (resid 5 and name cb) (resid 5 and name cg) 1.0 75.0 30.0 2 assign (resid 7 and name n) (resid 7 and name ca) (resid 7 and name cb) (resid 7 and name cg) 1.0 60.0 30.0 2 assign (resid 8 and name n) (resid 8 and name ca) (resid 8 and name cb) (resid 8 and name cg) 1.0 60.0 30.0 2 assign (resid 9 and name n) (resid 9 and name ca) (resid 9 and name cb) (resid 9 and name cg) 1.0 60.0 30.0 2 assign (resid 10 and name n) (resid 10 and name ca) (resid 10 and name cb) (resid 10 and name cg) 1.0 -75.0 30.0 2 assign (resid 12 and name n) (resid 12 and name ca) (resid 12 and name cb) (resid 12 and name cg) 1.0 180.0 40.0 2 assign (resid 13 and name n) (resid 13 and name ca) (resid 13 and name cb) (resid 13 and name cg1) 1.0 60.0 30.0 2 assign (resid 15 and name n) (resid 15 and name ca) (resid 15 and name cb) (resid 15 and name cg) 1.0 180.0 30.0 2 assign (resid 16 and name n) (resid 16 and name ca) (resid 16 and name cb) (resid 16 and name cg) 1.0 -75.0 40.0 2 assign (resid 18 and name n) (resid 18 and name ca) (resid 18 and name cb) (resid 18 and name cg) 1.0 60.0 30.0 2 assign (resid 19 and name n) (resid 19 and name ca) (resid 19 and name cb) (resid 19 and name cg) 1.0 -60.0 40.0 2 assign (resid 21 and name n) (resid 21 and name ca) (resid 21 and name cb) (resid 21 and name cg) 1.0 60.0 30.0 2 assign (resid 22 and name n) (resid 22 and name ca) (resid 22 and name cb) (resid 22 and name cg) 1.0 180.0 30.0 2 assign (resid 23 and name n) (resid 23 and name ca) (resid 23 and name cb) (resid 23 and name cg) 1.0 180.0 40.0 2 assign (resid 25 and name n) (resid 25 and name ca) (resid 25 and name cb) (resid 25 and name cg) 1.0 180.0 40.0 2 assign (resid 26 and name n) (resid 26 and name ca) (resid 26 and name cb) (resid 26 and name cg) 1.0 180.0 30.0 2 assign (resid 27 and name n) (resid 27 and name ca) (resid 27 and name cb) (resid 27 and name cg) 1.0 -75.0 30.0 2 assign (resid 28 and name n) (resid 28 and name ca) (resid 28 and name cb) (resid 28 and name cg) 1.0 -60.0 40.0 2 assign (resid 29 and name n) (resid 29 and name ca) (resid 29 and name cb) (resid 29 and name cg) 1.0 180.0 30.0 2 assign (resid 30 and name n) (resid 30 and name ca) (resid 30 and name cb) (resid 30 and name cg) 1.0 180.0 30.0 2 assign (resid 31 and name n) (resid 31 and name ca) (resid 31 and name cb) (resid 31 and name cg) 1.0 180.0 40.0 2 assign (resid 33 and name n) (resid 33 and name ca) (resid 33 and name cb) (resid 33 and name cg) 1.0 -75.0 30.0 2 assign (resid 34 and name n) (resid 34 and name ca) (resid 34 and name cb) (resid 34 and name og1) 1.0 60.0 30.0 2 assign (resid 35 and name n) (resid 35 and name ca) (resid 35 and name cb) (resid 35 and name cg1) 1.0 -60.0 30.0 2 assign (resid 37 and name n) (resid 37 and name ca) (resid 37 and name cb) (resid 37 and name cg) 1.0 -60.0 40.0 2 assign (resid 38 and name n) (resid 38 and name ca) (resid 38 and name cb) (resid 38 and name cg1) 1.0 -60.0 30.0 2 assign (resid 39 and name n) (resid 39 and name ca) (resid 39 and name cb) (resid 39 and name cg) 1.0 180.0 30.0 2 assign (resid 40 and name n) (resid 40 and name ca) (resid 40 and name cb) (resid 40 and name cg1) 1.0 180.0 30.0 2 assign (resid 41 and name n) (resid 41 and name ca) (resid 41 and name cb) (resid 41 and name cg1) 1.0 -60.0 30.0 2 assign (resid 43 and name n) (resid 43 and name ca) (resid 43 and name cb) (resid 43 and name cg) 1.0 180.0 30.0 2 assign (resid 45 and name n) (resid 45 and name ca) (resid 45 and name cb) (resid 45 and name og1) 1.0 -63.0 30.0 2 assign (resid 46 and name n) (resid 46 and name ca) (resid 46 and name cb) (resid 46 and name cg) 1.0 180.0 30.0 2 assign (resid 47 and name n) (resid 47 and name ca) (resid 47 and name cb) (resid 47 and name cg) 1.0 -66.0 30.0 2 assign (resid 54 and name n) (resid 54 and name ca) (resid 54 and name cb) (resid 54 and name cg) 1.0 -60.0 30.0 2 assign (resid 56 and name n) (resid 56 and name ca) (resid 56 and name cb) (resid 56 and name cg) 1.0 -60.0 40.0 2 assign (resid 57 and name n) (resid 57 and name ca) (resid 57 and name cb) (resid 57 and name cg) 1.0 -60.0 40.0 2 assign (resid 58 and name n) (resid 58 and name ca) (resid 58 and name cb) (resid 58 and name og1) 1.0 -60.0 40.0 2 assign (resid 59 and name n) (resid 59 and name ca) (resid 59 and name cb) (resid 59 and name cg) 1.0 -60.0 40.0 2 assign (resid 60 and name n) (resid 60 and name ca) (resid 60 and name cb) (resid 60 and name cg1) 1.0 180.0 30.0 2 assign (resid 61 and name n) (resid 61 and name ca) (resid 61 and name cb) (resid 61 and name cg1) 1.0 180.0 30.0 2 assign (resid 68 and name n) (resid 68 and name ca) (resid 68 and name cb) (resid 68 and name cg) 1.0 180.0 40.0 2 assign (resid 69 and name n) (resid 69 and name ca) (resid 69 and name cb) (resid 69 and name cg) 1.0 -60.0 40.0 2 assign (resid 71 and name n) (resid 71 and name ca) (resid 71 and name cb) (resid 71 and name cg) 1.0 -60.0 30.0 2 assign (resid 74 and name n) (resid 74 and name ca) (resid 74 and name cb) (resid 74 and name cg1) 1.0 180.0 30.0 2 assign (resid 75 and name n) (resid 75 and name ca) (resid 75 and name cb) (resid 75 and name cg1) 1.0 180.0 30.0 2 assign (resid 76 and name n) (resid 76 and name ca) (resid 76 and name cb) (resid 76 and name cg1) 1.0 -60.0 30.0 2 assign (resid 77 and name n) (resid 77 and name ca) (resid 77 and name cb) (resid 77 and name cg) 1.0 -60.0 30.0 2 assign (resid 79 and name n) (resid 79 and name ca) (resid 79 and name cb) (resid 79 and name cg1) 1.0 180.0 30.0 2 assign (resid 82 and name n) (resid 82 and name ca) (resid 82 and name cb) (resid 82 and name cg1) 1.0 180.0 40.0 2 assign (resid 83 and name n) (resid 83 and name ca) (resid 83 and name cb) (resid 83 and name cg) 1.0 -60.0 30.0 2 assign (resid 85 and name n) (resid 85 and name ca) (resid 85 and name cb) (resid 85 and name cg) 1.0 180.0 30.0 2 assign (resid 89 and name n) (resid 89 and name ca) (resid 89 and name cb) (resid 89 and name cg) 1.0 -66.0 30.0 2 assign (resid 93 and name n) (resid 93 and name ca) (resid 93 and name cb) (resid 93 and name cg) 1.0 -60.0 30.0 2 assign (resid 94 and name n) (resid 94 and name ca) (resid 94 and name cb) (resid 94 and name cg) 1.0 180.0 40.0 2 assign (resid 95 and name n) (resid 95 and name ca) (resid 95 and name cb) (resid 95 and name cg1) 1.0 180.0 30.0 2 assign (resid 96 and name n) (resid 96 and name ca) (resid 96 and name cb) (resid 96 and name cg1) 1.0 -60.0 30.0 2 assign (resid 103 and name n) (resid 103 and name ca) (resid 103 and name cb) (resid 103 and name cg) 1.0 -60.0 30.0 2 assign (resid 108 and name n) (resid 108 and name ca) (resid 108 and name cb) (resid 108 and name cg) 1.0 180.0 40.0 2 assign (resid 112 and name n) (resid 112 and name ca) (resid 112 and name cb) (resid 112 and name og1) 1.0 -60.0 40.0 2 assign (resid 113 and name n) (resid 113 and name ca) (resid 113 and name cb) (resid 113 and name cg) 1.0 -60.0 30.0 2 assign (resid 114 and name n) (resid 114 and name ca) (resid 114 and name cb) (resid 114 and name cg) 1.0 -60.0 30.0 2 assign (resid 116 and name n) (resid 116 and name ca) (resid 116 and name cb) (resid 116 and name og1) 1.0 -39.0 30.0 2 assign (resid 118 and name n) (resid 118 and name ca) (resid 118 and name cb) (resid 118 and name cg) 1.0 -80.0 30.0 2 assign (resid 122 and name n) (resid 122 and name ca) (resid 122 and name cb) (resid 122 and name cg) 1.0 -60.0 30.0 2 assign (resid 126 and name n) (resid 126 and name ca) (resid 126 and name cb) (resid 126 and name og1) 1.0 -60.0 30.0 2 assign (resid 127 and name n) (resid 127 and name ca) (resid 127 and name cb) (resid 127 and name cg) 1.0 -60.0 30.0 2 assign (resid 128 and name n) (resid 128 and name ca) (resid 128 and name cb) (resid 128 and name cg) 1.0 180.0 40.0 2 assign (resid 129 and name n) (resid 129 and name ca) (resid 129 and name cb) (resid 129 and name cg1) 1.0 63.0 30.0 2 assign (resid 131 and name n) (resid 131 and name ca) (resid 131 and name cb) (resid 131 and name cg) 1.0 -75.0 30.0 2 assign (resid 133 and name n) (resid 133 and name ca) (resid 133 and name cb) (resid 133 and name cg) 1.0 -60.0 30.0 2 assign (resid 136 and name n) (resid 136 and name ca) (resid 136 and name cb) (resid 136 and name cg) 1.0 -60.0 30.0 2 assign (resid 137 and name n) (resid 137 and name ca) (resid 137 and name cb) (resid 137 and name og1) 1.0 -60.0 30.0 2 assign (resid 138 and name n) (resid 138 and name ca) (resid 138 and name cb) (resid 138 and name cg) 1.0 -165.0 30.0 2 assign (resid 139 and name n) (resid 139 and name ca) (resid 139 and name cb) (resid 139 and name cg1) 1.0 -60.0 40.0 2 assign (resid 142 and name n) (resid 142 and name ca) (resid 142 and name cb) (resid 142 and name cg) 1.0 180.0 40.0 2 assign (resid 143 and name n) (resid 143 and name ca) (resid 143 and name cb) (resid 143 and name og1) 1.0 -60.0 40.0 2 assign (resid 147 and name n) (resid 147 and name ca) (resid 147 and name cb) (resid 147 and name og1) 1.0 60.0 30.0 2 assign (resid 151 and name n) (resid 151 and name ca) (resid 151 and name cb) (resid 151 and name cg) 1.0 -60.0 30.0 2 assign (resid 153 and name n) (resid 153 and name ca) (resid 153 and name cb) (resid 153 and name cg) 1.0 60.0 30.0 2 assign (resid 155 and name n) (resid 155 and name ca) (resid 155 and name cb) (resid 155 and name cg) 1.0 -60.0 30.0 2 assign (resid 156 and name n) (resid 156 and name ca) (resid 156 and name cb) (resid 156 and name cg) 1.0 -60.0 30.0 2 assign (resid 157 and name n) (resid 157 and name ca) (resid 157 and name cb) (resid 157 and name cg1) 1.0 180.0 30.0 2 assign (resid 158 and name n) (resid 158 and name ca) (resid 158 and name cb) (resid 158 and name cg) 1.0 -60.0 30.0 2 assign (resid 159 and name n) (resid 159 and name ca) (resid 159 and name cb) (resid 159 and name cg) 1.0 -60.0 30.0 2 assign (resid 160 and name n) (resid 160 and name ca) (resid 160 and name cb) (resid 160 and name cg) 1.0 180.0 30.0 2 !Chi-2 constraints assign (resid 19 and name ca) (resid 19 and name cb) (resid 19 and name cg) (resid 19 and name cd1) 1.0 180.0 40.0 2 assign (resid 102 and name ca) (resid 102 and name cb) (resid 102 and name cg1) (resid 102 and name cd1) 1.0 -60.0 40.0 2 !Chi-3 constraints assign (resid 43 and name cb) (resid 43 and name cg) (resid 43 and name cd) (resid 43 and name ne ) 1.0 0.0 90.0 2 !Constraints to specify planarity of the drug assign (resid 170 and name cw5) (resid 170 and name o15) (resid 170 and name c15) (resid 170 and name c14) 1.0 180.0 20.0 2 assign (resid 170 and name cw3) (resid 170 and name o13) (resid 170 and name c13) (resid 170 and name c14) 1.0 180.0 20.0 2 ! Constraints below are included at the very last stage of refinement ! Constraints to specifiy geometry TMP/Asp-26 interaction ! Polshakov et al., Theochem - J. Mol. Struct., 357, 207-217(1995) assign (resid 26 and name od2) (resid 26 and name cg ) (resid 26 and name od1) (resid 170 and name n1 ) 1.0 0.0 30.0 2 assign (resid 26 and name od1) (resid 26 and name cg ) (resid 26 and name od2) (resid 170 and name n2 ) 1.0 0.0 30.0 2 assign (resid 170 and name n2 ) (resid 170 and name c2 ) (resid 170 and name n1 ) (resid 26 and name od1) 1.0 0.0 30.0 2 assign (resid 170 and name n1 ) (resid 170 and name c2 ) (resid 170 and name n2 ) (resid 26 and name od2) 1.0 0.0 30.0 2 ! Constraints to specify orientation of phosphate groups ! Gerothanassis et al., Eur.J.Biochem.,204,173-177(1992) assign (resid 168 and name pa ) (resid 168 and name o5'a) (resid 168 and name c5'a) (resid 168 and name c4'a) 1.0 180.0 20.0 2 assign (resid 168 and name pn ) (resid 168 and name o5'n) (resid 168 and name c5'n) (resid 168 and name c4'n) 1.0 120.0 20.0 2 ! !
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