evaluate ($error=36.0) parameter @CNS_TOPPAR:protein.param end struct data_cns_mtf _cns_mtf.title ; FILENAME="/data/rwgk/test/tmp.mtf" file symmetry/symlib+au.sym library of symmetry operators for CNS (non standard space groups add multiple thousands) user input "$sg" (space group number or space group name) return the name in "$sgname" and the number in "$sg_number" version 08nov94 JSJ DATE:18-Nov-98 14:17:53 created by user: rwgk VERSION:0.4a ; loop_ _cns_mtf_atom.id _cns_mtf_atom.segment_id _cns_mtf_atom.residue_id _cns_mtf_atom.residue_name _cns_mtf_atom.atom_name _cns_mtf_atom.chemical_type _cns_mtf_atom.charge _cns_mtf_atom.atom_mass 1 'NCS1' '1' 'THR' 'HT1' 'HC' 0.350000 1.00800 2 'NCS1' '1' 'THR' 'HT2' 'HC' 0.350000 1.00800 3 'NCS1' '1' 'THR' 'N' 'NH3' -0.300000 14.0067 4 'NCS1' '1' 'THR' 'HT3' 'HC' 0.350000 1.00800 5 'NCS1' '1' 'THR' 'CA' 'CH1E' 0.250000 13.0190 6 'NCS1' '1' 'THR' 'CB' 'CH1E' 0.250000 13.0190 7 'NCS1' '1' 'THR' 'OG1' 'OH1' -0.650000 15.9994 8 'NCS1' '1' 'THR' 'HG1' 'H' 0.400000 1.00800 9 'NCS1' '1' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 10 'NCS1' '1' 'THR' 'C' 'C' 0.550000 12.0110 11 'NCS1' '1' 'THR' 'O' 'O' -0.550000 15.9994 12 'NCS1' '2' 'THR' 'N' 'NH1' -0.350000 14.0067 13 'NCS1' '2' 'THR' 'HN' 'H' 0.250000 1.00800 14 'NCS1' '2' 'THR' 'CA' 'CH1E' 0.100000 13.0190 15 'NCS1' '2' 'THR' 'CB' 'CH1E' 0.250000 13.0190 16 'NCS1' '2' 'THR' 'OG1' 'OH1' -0.650000 15.9994 17 'NCS1' '2' 'THR' 'HG1' 'H' 0.400000 1.00800 18 'NCS1' '2' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 19 'NCS1' '2' 'THR' 'C' 'C' 0.550000 12.0110 20 'NCS1' '2' 'THR' 'O' 'O' -0.550000 15.9994 21 'NCS1' '3' 'CYS' 'N' 'NH1' -0.350000 14.0067 22 'NCS1' '3' 'CYS' 'HN' 'H' 0.250000 1.00800 23 'NCS1' '3' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 24 'NCS1' '3' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 25 'NCS1' '3' 'CYS' 'SG' 'S' -0.190000 32.0600 26 'NCS1' '3' 'CYS' 'C' 'C' 0.550000 12.0110 27 'NCS1' '3' 'CYS' 'O' 'O' -0.550000 15.9994 28 'NCS1' '4' 'CYS' 'N' 'NH1' -0.350000 14.0067 29 'NCS1' '4' 'CYS' 'HN' 'H' 0.250000 1.00800 30 'NCS1' '4' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 31 'NCS1' '4' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 32 'NCS1' '4' 'CYS' 'SG' 'S' -0.190000 32.0600 33 'NCS1' '4' 'CYS' 'C' 'C' 0.550000 12.0110 34 'NCS1' '4' 'CYS' 'O' 'O' -0.550000 15.9994 35 'NCS1' '5' 'PRO' 'N' 'N' -0.200000 14.0067 36 'NCS1' '5' 'PRO' 'CD' 'CH2E' 0.100000 14.0270 37 'NCS1' '5' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 38 'NCS1' '5' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 39 'NCS1' '5' 'PRO' 'CG' 'CH2E' 0.000000E+00 14.0270 40 'NCS1' '5' 'PRO' 'C' 'C' 0.550000 12.0110 41 'NCS1' '5' 'PRO' 'O' 'O' -0.550000 15.9994 42 'NCS1' '6' 'SER' 'N' 'NH1' -0.350000 14.0067 43 'NCS1' '6' 'SER' 'HN' 'H' 0.250000 1.00800 44 'NCS1' '6' 'SER' 'CA' 'CH1E' 0.100000 13.0190 45 'NCS1' '6' 'SER' 'CB' 'CH2E' 0.250000 14.0270 46 'NCS1' '6' 'SER' 'OG' 'OH1' -0.650000 15.9994 47 'NCS1' '6' 'SER' 'HG1' 'H' 0.400000 1.00800 48 'NCS1' '6' 'SER' 'C' 'C' 0.550000 12.0110 49 'NCS1' '6' 'SER' 'O' 'O' -0.550000 15.9994 50 'NCS1' '7' 'ILE' 'N' 'NH1' -0.350000 14.0067 51 'NCS1' '7' 'ILE' 'HN' 'H' 0.250000 1.00800 52 'NCS1' '7' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 53 'NCS1' '7' 'ILE' 'CB' 'CH1E' 0.000000E+00 13.0190 54 'NCS1' '7' 'ILE' 'CG2' 'CH3E' 0.000000E+00 15.0350 55 'NCS1' '7' 'ILE' 'CG1' 'CH2E' 0.000000E+00 14.0270 56 'NCS1' '7' 'ILE' 'CD' 'CH3E' 0.000000E+00 15.0350 57 'NCS1' '7' 'ILE' 'C' 'C' 0.550000 12.0110 58 'NCS1' '7' 'ILE' 'O' 'O' -0.550000 15.9994 59 'NCS1' '8' 'VAL' 'N' 'NH1' -0.350000 14.0067 60 'NCS1' '8' 'VAL' 'HN' 'H' 0.250000 1.00800 61 'NCS1' '8' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 62 'NCS1' '8' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 63 'NCS1' '8' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 64 'NCS1' '8' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 65 'NCS1' '8' 'VAL' 'C' 'C' 0.550000 12.0110 66 'NCS1' '8' 'VAL' 'O' 'O' -0.550000 15.9994 67 'NCS1' '9' 'ALA' 'N' 'NH1' -0.350000 14.0067 68 'NCS1' '9' 'ALA' 'HN' 'H' 0.250000 1.00800 69 'NCS1' '9' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 70 'NCS1' '9' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 71 'NCS1' '9' 'ALA' 'C' 'C' 0.550000 12.0110 72 'NCS1' '9' 'ALA' 'O' 'O' -0.550000 15.9994 73 'NCS1' '10' 'ARG' 'N' 'NH1' -0.350000 14.0067 74 'NCS1' '10' 'ARG' 'HN' 'H' 0.250000 1.00800 75 'NCS1' '10' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 76 'NCS1' '10' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 77 'NCS1' '10' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 78 'NCS1' '10' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 79 'NCS1' '10' 'ARG' 'NE' 'NH1' -0.400000 14.0067 80 'NCS1' '10' 'ARG' 'HE' 'H' 0.300000 1.00800 81 'NCS1' '10' 'ARG' 'CZ' 'C' 0.500000 12.0110 82 'NCS1' '10' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 83 'NCS1' '10' 'ARG' 'HH11' 'HC' 0.350000 1.00800 84 'NCS1' '10' 'ARG' 'HH12' 'HC' 0.350000 1.00800 85 'NCS1' '10' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 86 'NCS1' '10' 'ARG' 'HH21' 'HC' 0.350000 1.00800 87 'NCS1' '10' 'ARG' 'HH22' 'HC' 0.350000 1.00800 88 'NCS1' '10' 'ARG' 'C' 'C' 0.550000 12.0110 89 'NCS1' '10' 'ARG' 'O' 'O' -0.550000 15.9994 90 'NCS2' '1' 'THR' 'HT1' 'HC' 0.350000 1.00800 91 'NCS2' '1' 'THR' 'HT2' 'HC' 0.350000 1.00800 92 'NCS2' '1' 'THR' 'N' 'NH3' -0.300000 14.0067 93 'NCS2' '1' 'THR' 'HT3' 'HC' 0.350000 1.00800 94 'NCS2' '1' 'THR' 'CA' 'CH1E' 0.250000 13.0190 95 'NCS2' '1' 'THR' 'CB' 'CH1E' 0.250000 13.0190 96 'NCS2' '1' 'THR' 'OG1' 'OH1' -0.650000 15.9994 97 'NCS2' '1' 'THR' 'HG1' 'H' 0.400000 1.00800 98 'NCS2' '1' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 99 'NCS2' '1' 'THR' 'C' 'C' 0.550000 12.0110 100 'NCS2' '1' 'THR' 'O' 'O' -0.550000 15.9994 101 'NCS2' '2' 'THR' 'N' 'NH1' -0.350000 14.0067 102 'NCS2' '2' 'THR' 'HN' 'H' 0.250000 1.00800 103 'NCS2' '2' 'THR' 'CA' 'CH1E' 0.100000 13.0190 104 'NCS2' '2' 'THR' 'CB' 'CH1E' 0.250000 13.0190 105 'NCS2' '2' 'THR' 'OG1' 'OH1' -0.650000 15.9994 106 'NCS2' '2' 'THR' 'HG1' 'H' 0.400000 1.00800 107 'NCS2' '2' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 108 'NCS2' '2' 'THR' 'C' 'C' 0.550000 12.0110 109 'NCS2' '2' 'THR' 'O' 'O' -0.550000 15.9994 110 'NCS2' '3' 'CYS' 'N' 'NH1' -0.350000 14.0067 111 'NCS2' '3' 'CYS' 'HN' 'H' 0.250000 1.00800 112 'NCS2' '3' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 113 'NCS2' '3' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 114 'NCS2' '3' 'CYS' 'SG' 'S' -0.190000 32.0600 115 'NCS2' '3' 'CYS' 'C' 'C' 0.550000 12.0110 116 'NCS2' '3' 'CYS' 'O' 'O' -0.550000 15.9994 117 'NCS2' '4' 'CYS' 'N' 'NH1' -0.350000 14.0067 118 'NCS2' '4' 'CYS' 'HN' 'H' 0.250000 1.00800 119 'NCS2' '4' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 120 'NCS2' '4' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 121 'NCS2' '4' 'CYS' 'SG' 'S' -0.190000 32.0600 122 'NCS2' '4' 'CYS' 'C' 'C' 0.550000 12.0110 123 'NCS2' '4' 'CYS' 'O' 'O' -0.550000 15.9994 124 'NCS2' '5' 'PRO' 'N' 'N' -0.200000 14.0067 125 'NCS2' '5' 'PRO' 'CD' 'CH2E' 0.100000 14.0270 126 'NCS2' '5' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 127 'NCS2' '5' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 128 'NCS2' '5' 'PRO' 'CG' 'CH2E' 0.000000E+00 14.0270 129 'NCS2' '5' 'PRO' 'C' 'C' 0.550000 12.0110 130 'NCS2' '5' 'PRO' 'O' 'O' -0.550000 15.9994 131 'NCS2' '6' 'SER' 'N' 'NH1' -0.350000 14.0067 132 'NCS2' '6' 'SER' 'HN' 'H' 0.250000 1.00800 133 'NCS2' '6' 'SER' 'CA' 'CH1E' 0.100000 13.0190 134 'NCS2' '6' 'SER' 'CB' 'CH2E' 0.250000 14.0270 135 'NCS2' '6' 'SER' 'OG' 'OH1' -0.650000 15.9994 136 'NCS2' '6' 'SER' 'HG1' 'H' 0.400000 1.00800 137 'NCS2' '6' 'SER' 'C' 'C' 0.550000 12.0110 138 'NCS2' '6' 'SER' 'O' 'O' -0.550000 15.9994 139 'NCS2' '7' 'ILE' 'N' 'NH1' -0.350000 14.0067 140 'NCS2' '7' 'ILE' 'HN' 'H' 0.250000 1.00800 141 'NCS2' '7' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 142 'NCS2' '7' 'ILE' 'CB' 'CH1E' 0.000000E+00 13.0190 143 'NCS2' '7' 'ILE' 'CG2' 'CH3E' 0.000000E+00 15.0350 144 'NCS2' '7' 'ILE' 'CG1' 'CH2E' 0.000000E+00 14.0270 145 'NCS2' '7' 'ILE' 'CD' 'CH3E' 0.000000E+00 15.0350 146 'NCS2' '7' 'ILE' 'C' 'C' 0.550000 12.0110 147 'NCS2' '7' 'ILE' 'O' 'O' -0.550000 15.9994 148 'NCS2' '8' 'VAL' 'N' 'NH1' -0.350000 14.0067 149 'NCS2' '8' 'VAL' 'HN' 'H' 0.250000 1.00800 150 'NCS2' '8' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 151 'NCS2' '8' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 152 'NCS2' '8' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 153 'NCS2' '8' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 154 'NCS2' '8' 'VAL' 'C' 'C' 0.550000 12.0110 155 'NCS2' '8' 'VAL' 'O' 'O' -0.550000 15.9994 156 'NCS2' '9' 'ALA' 'N' 'NH1' -0.350000 14.0067 157 'NCS2' '9' 'ALA' 'HN' 'H' 0.250000 1.00800 158 'NCS2' '9' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 159 'NCS2' '9' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 160 'NCS2' '9' 'ALA' 'C' 'C' 0.550000 12.0110 161 'NCS2' '9' 'ALA' 'O' 'O' -0.550000 15.9994 162 'NCS2' '10' 'ARG' 'N' 'NH1' -0.350000 14.0067 163 'NCS2' '10' 'ARG' 'HN' 'H' 0.250000 1.00800 164 'NCS2' '10' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 165 'NCS2' '10' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 166 'NCS2' '10' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 167 'NCS2' '10' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 168 'NCS2' '10' 'ARG' 'NE' 'NH1' -0.400000 14.0067 169 'NCS2' '10' 'ARG' 'HE' 'H' 0.300000 1.00800 170 'NCS2' '10' 'ARG' 'CZ' 'C' 0.500000 12.0110 171 'NCS2' '10' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 172 'NCS2' '10' 'ARG' 'HH11' 'HC' 0.350000 1.00800 173 'NCS2' '10' 'ARG' 'HH12' 'HC' 0.350000 1.00800 174 'NCS2' '10' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 175 'NCS2' '10' 'ARG' 'HH21' 'HC' 0.350000 1.00800 176 'NCS2' '10' 'ARG' 'HH22' 'HC' 0.350000 1.00800 177 'NCS2' '10' 'ARG' 'C' 'C' 0.550000 12.0110 178 'NCS2' '10' 'ARG' 'O' 'O' -0.550000 15.9994 -1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 loop_ _cns_mtf_bond.id[1] _cns_mtf_bond.id[2] 3 5 5 10 10 11 5 6 6 7 6 9 7 8 1 3 2 3 4 3 12 14 14 19 19 20 12 13 14 15 15 16 15 18 16 17 10 12 21 23 23 26 26 27 21 22 23 24 24 25 19 21 28 30 30 33 33 34 28 29 30 31 31 32 26 28 35 37 37 40 40 41 35 36 37 38 38 39 39 36 33 35 42 44 44 48 48 49 42 43 44 45 45 46 46 47 40 42 50 52 52 57 57 58 50 51 52 53 53 55 53 54 55 56 48 50 59 61 61 65 65 66 59 60 61 62 62 63 62 64 57 59 67 69 69 71 71 72 67 68 69 70 65 67 73 75 75 88 88 89 73 74 75 76 76 77 77 78 78 79 79 80 79 81 81 82 81 85 82 83 82 84 85 86 85 87 71 73 92 94 94 99 99 100 94 95 95 96 95 98 96 97 90 92 91 92 93 92 101 103 103 108 108 109 101 102 103 104 104 105 104 107 105 106 99 101 110 112 112 115 115 116 110 111 112 113 113 114 108 110 117 119 119 122 122 123 117 118 119 120 120 121 115 117 124 126 126 129 129 130 124 125 126 127 127 128 128 125 122 124 131 133 133 137 137 138 131 132 133 134 134 135 135 136 129 131 139 141 141 146 146 147 139 140 141 142 142 144 142 143 144 145 137 139 148 150 150 154 154 155 148 149 150 151 151 152 151 153 146 148 156 158 158 160 160 161 156 157 158 159 154 156 162 164 164 177 177 178 162 163 164 165 165 166 166 167 167 168 168 169 168 170 170 171 170 174 171 172 171 173 174 175 174 176 160 162 -1 -1 loop_ _cns_mtf_angle.id[1] _cns_mtf_angle.id[2] _cns_mtf_angle.id[3] 3 5 10 3 5 6 5 10 11 10 5 6 5 6 7 5 6 9 7 6 9 6 7 8 1 3 2 2 3 4 2 3 5 1 3 4 1 3 5 4 3 5 12 14 19 14 12 13 12 14 15 14 19 20 19 14 15 14 15 16 14 15 18 16 15 18 15 16 17 5 10 12 11 10 12 10 12 14 10 12 13 21 23 26 23 21 22 21 23 24 23 26 27 26 23 24 23 24 25 14 19 21 20 19 21 19 21 23 19 21 22 28 30 33 30 28 29 28 30 31 30 33 34 33 30 31 30 31 32 23 26 28 27 26 28 26 28 30 26 28 29 35 37 40 37 35 36 35 37 38 37 40 41 40 37 38 35 36 39 37 38 39 38 39 36 30 33 35 34 33 35 33 35 37 33 35 36 42 44 48 44 42 43 42 44 45 44 48 49 48 44 45 44 45 46 45 46 47 37 40 42 41 40 42 40 42 44 40 42 43 50 52 57 52 50 51 50 52 53 52 57 58 57 52 53 52 53 55 52 53 54 55 53 54 53 55 56 44 48 50 49 48 50 48 50 52 48 50 51 59 61 65 61 59 60 59 61 62 61 65 66 65 61 62 61 62 63 61 62 64 63 62 64 52 57 59 58 57 59 57 59 61 57 59 60 67 69 71 69 67 68 67 69 70 69 71 72 71 69 70 61 65 67 66 65 67 65 67 69 65 67 68 73 75 88 75 73 74 73 75 76 75 88 89 88 75 76 75 76 77 76 77 78 77 78 79 78 79 80 78 79 81 80 79 81 79 81 82 79 81 85 82 81 85 81 82 83 81 82 84 81 85 86 81 85 87 83 82 84 86 85 87 69 71 73 72 71 73 71 73 75 71 73 74 92 94 99 92 94 95 94 99 100 99 94 95 94 95 96 94 95 98 96 95 98 95 96 97 90 92 91 91 92 93 91 92 94 90 92 93 90 92 94 93 92 94 101 103 108 103 101 102 101 103 104 103 108 109 108 103 104 103 104 105 103 104 107 105 104 107 104 105 106 94 99 101 100 99 101 99 101 103 99 101 102 110 112 115 112 110 111 110 112 113 112 115 116 115 112 113 112 113 114 103 108 110 109 108 110 108 110 112 108 110 111 117 119 122 119 117 118 117 119 120 119 122 123 122 119 120 119 120 121 112 115 117 116 115 117 115 117 119 115 117 118 124 126 129 126 124 125 124 126 127 126 129 130 129 126 127 124 125 128 126 127 128 127 128 125 119 122 124 123 122 124 122 124 126 122 124 125 131 133 137 133 131 132 131 133 134 133 137 138 137 133 134 133 134 135 134 135 136 126 129 131 130 129 131 129 131 133 129 131 132 139 141 146 141 139 140 139 141 142 141 146 147 146 141 142 141 142 144 141 142 143 144 142 143 142 144 145 133 137 139 138 137 139 137 139 141 137 139 140 148 150 154 150 148 149 148 150 151 150 154 155 154 150 151 150 151 152 150 151 153 152 151 153 141 146 148 147 146 148 146 148 150 146 148 149 156 158 160 158 156 157 156 158 159 158 160 161 160 158 159 150 154 156 155 154 156 154 156 158 154 156 157 162 164 177 164 162 163 162 164 165 164 177 178 177 164 165 164 165 166 165 166 167 166 167 168 167 168 169 167 168 170 169 168 170 168 170 171 168 170 174 171 170 174 170 171 172 170 171 173 170 174 175 170 174 176 172 171 173 175 174 176 158 160 162 161 160 162 160 162 164 160 162 163 -1 -1 -1 loop_ _cns_mtf_dihedral.id[1] _cns_mtf_dihedral.id[2] _cns_mtf_dihedral.id[3] _cns_mtf_dihedral.id[4] 3 5 6 7 5 6 7 8 2 3 5 10 1 3 5 10 4 3 5 10 12 14 15 16 14 15 16 17 10 12 14 19 3 5 10 12 5 10 12 14 21 23 24 25 19 21 23 26 12 14 19 21 14 19 21 23 28 30 31 32 26 28 30 33 21 23 26 28 23 26 28 30 35 37 38 39 37 38 39 36 38 39 36 35 39 36 35 37 33 35 37 40 28 30 33 35 30 33 35 37 42 44 45 46 44 45 46 47 40 42 44 48 35 37 40 42 37 40 42 44 50 52 53 55 52 53 55 56 48 50 52 57 42 44 48 50 44 48 50 52 59 61 62 63 57 59 61 65 50 52 57 59 52 57 59 61 65 67 69 71 59 61 65 67 61 65 67 69 73 75 76 77 75 76 77 78 76 77 78 79 77 78 79 81 78 79 81 82 79 81 82 83 79 81 85 86 79 81 82 84 79 81 85 87 71 73 75 88 67 69 71 73 69 71 73 75 92 94 95 96 94 95 96 97 91 92 94 99 90 92 94 99 93 92 94 99 101 103 104 105 103 104 105 106 99 101 103 108 92 94 99 101 94 99 101 103 110 112 113 114 108 110 112 115 101 103 108 110 103 108 110 112 117 119 120 121 115 117 119 122 110 112 115 117 112 115 117 119 124 126 127 128 126 127 128 125 127 128 125 124 128 125 124 126 122 124 126 129 117 119 122 124 119 122 124 126 131 133 134 135 133 134 135 136 129 131 133 137 124 126 129 131 126 129 131 133 139 141 142 144 141 142 144 145 137 139 141 146 131 133 137 139 133 137 139 141 148 150 151 152 146 148 150 154 139 141 146 148 141 146 148 150 154 156 158 160 148 150 154 156 150 154 156 158 162 164 165 166 164 165 166 167 165 166 167 168 166 167 168 170 167 168 170 171 168 170 171 172 168 170 174 175 168 170 171 173 168 170 174 176 160 162 164 177 156 158 160 162 158 160 162 164 -1 -1 -1 -1 loop_ _cns_mtf_improper.id[1] _cns_mtf_improper.id[2] _cns_mtf_improper.id[3] _cns_mtf_improper.id[4] 5 3 10 6 6 7 9 5 14 12 19 15 15 16 18 14 10 5 12 11 12 10 14 13 23 21 26 24 19 14 21 20 21 19 23 22 30 28 33 31 26 23 28 27 28 26 30 29 37 35 40 38 33 30 35 34 35 37 36 33 44 42 48 45 40 37 42 41 42 40 44 43 52 50 57 53 53 55 54 52 48 44 50 49 50 48 52 51 61 59 65 62 62 64 63 61 57 52 59 58 59 57 61 60 69 67 71 70 65 61 67 66 67 65 69 68 75 73 88 76 79 78 81 80 81 82 85 79 71 69 73 72 73 71 75 74 94 92 99 95 95 96 98 94 103 101 108 104 104 105 107 103 99 94 101 100 101 99 103 102 112 110 115 113 108 103 110 109 110 108 112 111 119 117 122 120 115 112 117 116 117 115 119 118 126 124 129 127 122 119 124 123 124 126 125 122 133 131 137 134 129 126 131 130 131 129 133 132 141 139 146 142 142 144 143 141 137 133 139 138 139 137 141 140 150 148 154 151 151 153 152 150 146 141 148 147 148 146 150 149 158 156 160 159 154 150 156 155 156 154 158 157 164 162 177 165 168 167 170 169 170 171 174 168 160 158 162 161 162 160 164 163 -1 -1 -1 -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.inb -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.iblo 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 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 -1 loop_ _cns_mtf_group_linked_list.first_atom_id 0 5 8 9 11 14 17 18 20 23 25 27 30 32 34 37 39 41 44 47 49 52 54 56 58 61 64 66 69 70 72 75 77 81 84 87 89 94 97 98 100 103 106 107 109 112 114 116 119 121 123 126 128 130 133 136 138 141 143 145 147 150 153 155 158 159 161 164 166 170 173 176 -1 end coord REMARK FILENAME="" REMARK file symmetry/symlib+au.sym REMARK library of symmetry operators for CNS REMARK DATE:10-Jul-95 14:38:18 created by user: paul ATOM 1 HT1 THR 1 58.623 32.251 29.397 1.00 0.00 NCS1 ATOM 2 HT2 THR 1 58.388 33.358 28.000 1.00 0.00 NCS1 ATOM 3 N THR 1 58.971 32.631 28.569 1.00 13.79 NCS1 ATOM 4 HT3 THR 1 60.022 32.438 28.344 1.00 0.00 NCS1 ATOM 5 CA THR 1 58.309 31.836 27.631 1.00 10.80 NCS1 ATOM 6 CB THR 1 59.152 30.441 27.306 1.00 13.02 NCS1 ATOM 7 OG1 THR 1 60.489 30.886 27.645 1.00 15.06 NCS1 ATOM 8 HG1 THR 1 61.049 30.103 27.632 1.00 0.00 NCS1 ATOM 9 CG2 THR 1 58.941 29.681 26.029 1.00 14.23 NCS1 ATOM 10 C THR 1 56.846 31.599 28.145 1.00 9.19 NCS1 ATOM 11 O THR 1 56.303 32.682 28.202 1.00 9.85 NCS1 ATOM 12 N THR 2 56.169 30.458 28.332 1.00 7.81 NCS1 ATOM 13 HN THR 2 56.520 29.548 28.024 1.00 0.00 NCS1 ATOM 14 CA THR 2 54.780 30.383 28.770 1.00 8.31 NCS1 ATOM 15 CB THR 2 53.964 30.090 27.423 1.00 10.32 NCS1 ATOM 16 OG1 THR 2 54.368 30.997 26.419 1.00 12.81 NCS1 ATOM 17 HG1 THR 2 54.704 31.708 26.877 1.00 0.00 NCS1 ATOM 18 CG2 THR 2 52.432 30.190 27.814 1.00 11.90 NCS1 ATOM 19 C THR 2 54.834 29.349 29.884 1.00 5.80 NCS1 ATOM 20 O THR 2 55.906 28.563 29.934 1.00 6.94 NCS1 ATOM 21 N CYS 3 54.053 29.570 30.968 1.00 5.24 NCS1 ATOM 22 HN CYS 3 53.697 30.416 31.064 1.00 0.00 NCS1 ATOM 23 CA CYS 3 53.935 28.581 32.141 1.00 5.39 NCS1 ATOM 24 CB CYS 3 54.846 28.930 33.312 1.00 5.99 NCS1 ATOM 25 SG CYS 3 55.847 30.379 32.894 1.00 7.01 NCS1 ATOM 26 C CYS 3 52.561 28.793 32.660 1.00 4.45 NCS1 ATOM 27 O CYS 3 52.191 30.012 32.889 1.00 6.54 NCS1 ATOM 28 N CYS 4 52.132 27.642 33.119 1.00 3.90 NCS1 ATOM 29 HN CYS 4 52.484 26.732 32.880 1.00 0.00 NCS1 ATOM 30 CA CYS 4 50.751 27.604 33.655 1.00 4.24 NCS1 ATOM 31 CB CYS 4 49.946 26.406 32.757 1.00 4.41 NCS1 ATOM 32 SG CYS 4 50.248 27.069 31.069 1.00 4.72 NCS1 ATOM 33 C CYS 4 50.638 27.454 35.145 1.00 3.72 NCS1 ATOM 34 O CYS 4 51.684 27.036 35.709 1.00 5.30 NCS1 ATOM 35 N PRO 5 49.654 27.695 35.974 1.00 3.96 NCS1 ATOM 36 CD PRO 5 48.496 28.449 35.774 1.00 5.20 NCS1 ATOM 37 CA PRO 5 49.715 27.554 37.505 1.00 4.25 NCS1 ATOM 38 CB PRO 5 48.414 27.818 38.019 1.00 5.11 NCS1 ATOM 39 CG PRO 5 47.504 27.853 36.769 1.00 5.24 NCS1 ATOM 40 C PRO 5 50.042 26.106 37.826 1.00 4.96 NCS1 ATOM 41 O PRO 5 51.062 25.934 38.538 1.00 7.44 NCS1 ATOM 42 N SER 6 49.321 25.071 37.172 1.00 4.83 NCS1 ATOM 43 HN SER 6 48.629 25.086 36.583 1.00 0.00 NCS1 ATOM 44 CA SER 6 49.255 23.605 37.694 1.00 4.45 NCS1 ATOM 45 CB SER 6 48.081 23.526 38.723 1.00 5.05 NCS1 ATOM 46 OG SER 6 47.070 24.461 38.388 1.00 6.39 NCS1 ATOM 47 HG1 SER 6 46.332 24.644 39.092 1.00 0.00 NCS1 ATOM 48 C SER 6 49.100 22.774 36.476 1.00 4.99 NCS1 ATOM 49 O SER 6 48.893 23.280 35.359 1.00 4.61 NCS1 ATOM 50 N ILE 7 48.927 21.563 36.832 1.00 4.94 NCS1 ATOM 51 HN ILE 7 48.857 21.399 37.763 1.00 0.00 NCS1 ATOM 52 CA ILE 7 48.763 20.412 36.023 1.00 6.33 NCS1 ATOM 53 CB ILE 7 48.971 19.072 36.881 1.00 8.43 NCS1 ATOM 54 CG2 ILE 7 48.759 17.759 36.157 1.00 11.70 NCS1 ATOM 55 CG1 ILE 7 50.423 19.133 37.276 1.00 9.78 NCS1 ATOM 56 CD ILE 7 50.609 18.554 38.775 1.00 9.92 NCS1 ATOM 57 C ILE 7 47.431 20.476 35.205 1.00 5.32 NCS1 ATOM 58 O ILE 7 47.317 20.195 34.003 1.00 6.85 NCS1 ATOM 59 N VAL 8 46.552 20.874 36.075 1.00 5.02 NCS1 ATOM 60 HN VAL 8 46.722 21.134 36.969 1.00 0.00 NCS1 ATOM 61 CA VAL 8 45.162 20.892 35.574 1.00 6.93 NCS1 ATOM 62 CB VAL 8 44.045 21.113 36.626 1.00 9.64 NCS1 ATOM 63 CG1 VAL 8 42.586 21.623 35.924 1.00 13.85 NCS1 ATOM 64 CG2 VAL 8 43.514 19.872 37.260 1.00 11.97 NCS1 ATOM 65 C VAL 8 44.975 21.967 34.453 1.00 5.39 NCS1 ATOM 66 O VAL 8 44.499 21.722 33.289 1.00 6.30 NCS1 ATOM 67 N ALA 9 45.424 23.241 34.868 1.00 3.73 NCS1 ATOM 68 HN ALA 9 45.390 23.540 35.820 1.00 0.00 NCS1 ATOM 69 CA ALA 9 45.497 24.386 33.977 1.00 3.56 NCS1 ATOM 70 CB ALA 9 46.170 25.576 34.728 1.00 4.80 NCS1 ATOM 71 C ALA 9 46.368 24.016 32.713 1.00 4.13 NCS1 ATOM 72 O ALA 9 46.019 24.186 31.500 1.00 4.36 NCS1 ATOM 73 N ARG 10 47.451 23.252 32.774 1.00 3.73 NCS1 ATOM 74 HN ARG 10 47.560 22.685 33.585 1.00 0.00 NCS1 ATOM 75 CA ARG 10 48.227 23.016 31.531 1.00 3.38 NCS1 ATOM 76 CB ARG 10 49.648 22.894 31.924 1.00 3.95 NCS1 ATOM 77 CG ARG 10 50.534 22.367 30.846 1.00 4.55 NCS1 ATOM 78 CD ARG 10 50.455 23.577 29.841 1.00 5.89 NCS1 ATOM 79 NE ARG 10 51.546 24.563 30.045 1.00 6.20 NCS1 ATOM 80 HE ARG 10 51.401 25.351 30.546 1.00 0.00 NCS1 ATOM 81 CZ ARG 10 52.626 24.716 29.419 1.00 7.52 NCS1 ATOM 82 NH1 ARG 10 52.768 24.040 28.292 1.00 10.68 NCS1 ATOM 83 HH11 ARG 10 52.065 23.445 27.947 1.00 0.00 NCS1 ATOM 84 HH12 ARG 10 53.714 24.068 27.874 1.00 0.00 NCS1 ATOM 85 NH2 ARG 10 53.457 25.698 29.881 1.00 9.48 NCS1 ATOM 86 HH21 ARG 10 53.181 26.286 30.656 1.00 0.00 NCS1 ATOM 87 HH22 ARG 10 54.269 25.756 29.381 1.00 0.00 NCS1 ATOM 88 C ARG 10 47.714 21.777 30.754 1.00 3.47 NCS1 ATOM 89 O ARG 10 47.923 21.871 29.574 1.00 4.67 NCS1 ATOM 90 HT1 THR 1 21.891 41.576 15.639 1.00 0.00 NCS2 ATOM 91 HT2 THR 1 22.126 42.683 17.036 1.00 0.00 NCS2 ATOM 92 N THR 1 21.543 41.956 16.467 1.00 13.79 NCS2 ATOM 93 HT3 THR 1 20.492 41.763 16.692 1.00 0.00 NCS2 ATOM 94 CA THR 1 22.205 41.161 17.405 1.00 10.80 NCS2 ATOM 95 CB THR 1 21.362 39.766 17.730 1.00 13.02 NCS2 ATOM 96 OG1 THR 1 20.025 40.211 17.391 1.00 15.06 NCS2 ATOM 97 HG1 THR 1 19.465 39.428 17.404 1.00 0.00 NCS2 ATOM 98 CG2 THR 1 21.573 39.006 19.007 1.00 14.23 NCS2 ATOM 99 C THR 1 23.668 40.924 16.891 1.00 9.19 NCS2 ATOM 100 O THR 1 24.211 42.007 16.834 1.00 9.85 NCS2 ATOM 101 N THR 2 24.345 39.783 16.704 1.00 7.81 NCS2 ATOM 102 HN THR 2 23.994 38.873 17.012 1.00 0.00 NCS2 ATOM 103 CA THR 2 25.734 39.708 16.266 1.00 8.31 NCS2 ATOM 104 CB THR 2 26.550 39.415 17.613 1.00 10.32 NCS2 ATOM 105 OG1 THR 2 26.146 40.322 18.617 1.00 12.81 NCS2 ATOM 106 HG1 THR 2 25.810 41.033 18.159 1.00 0.00 NCS2 ATOM 107 CG2 THR 2 28.082 39.515 17.222 1.00 11.90 NCS2 ATOM 108 C THR 2 25.680 38.674 15.152 1.00 5.80 NCS2 ATOM 109 O THR 2 24.608 37.888 15.102 1.00 6.94 NCS2 ATOM 110 N CYS 3 26.461 38.895 14.068 1.00 5.24 NCS2 ATOM 111 HN CYS 3 26.817 39.741 13.972 1.00 0.00 NCS2 ATOM 112 CA CYS 3 26.579 37.906 12.895 1.00 5.39 NCS2 ATOM 113 CB CYS 3 25.668 38.255 11.724 1.00 5.99 NCS2 ATOM 114 SG CYS 3 24.667 39.704 12.142 1.00 7.01 NCS2 ATOM 115 C CYS 3 27.953 38.118 12.376 1.00 4.45 NCS2 ATOM 116 O CYS 3 28.323 39.337 12.147 1.00 6.54 NCS2 ATOM 117 N CYS 4 28.382 36.967 11.917 1.00 3.90 NCS2 ATOM 118 HN CYS 4 28.030 36.057 12.156 1.00 0.00 NCS2 ATOM 119 CA CYS 4 29.763 36.929 11.381 1.00 4.24 NCS2 ATOM 120 CB CYS 4 30.568 35.731 12.279 1.00 4.41 NCS2 ATOM 121 SG CYS 4 30.266 36.394 13.967 1.00 4.72 NCS2 ATOM 122 C CYS 4 29.876 36.779 9.891 1.00 3.72 NCS2 ATOM 123 O CYS 4 28.830 36.361 9.327 1.00 5.30 NCS2 ATOM 124 N PRO 5 30.860 37.020 9.062 1.00 3.96 NCS2 ATOM 125 CD PRO 5 32.018 37.774 9.262 1.00 5.20 NCS2 ATOM 126 CA PRO 5 30.799 36.879 7.531 1.00 4.25 NCS2 ATOM 127 CB PRO 5 32.100 37.143 7.017 1.00 5.11 NCS2 ATOM 128 CG PRO 5 33.010 37.178 8.267 1.00 5.24 NCS2 ATOM 129 C PRO 5 30.472 35.431 7.210 1.00 4.96 NCS2 ATOM 130 O PRO 5 29.452 35.259 6.498 1.00 7.44 NCS2 ATOM 131 N SER 6 31.193 34.396 7.864 1.00 4.83 NCS2 ATOM 132 HN SER 6 31.885 34.411 8.453 1.00 0.00 NCS2 ATOM 133 CA SER 6 31.259 32.930 7.342 1.00 4.45 NCS2 ATOM 134 CB SER 6 32.433 32.851 6.313 1.00 5.05 NCS2 ATOM 135 OG SER 6 33.444 33.786 6.648 1.00 6.39 NCS2 ATOM 136 HG1 SER 6 34.182 33.969 5.944 1.00 0.00 NCS2 ATOM 137 C SER 6 31.414 32.099 8.560 1.00 4.99 NCS2 ATOM 138 O SER 6 31.621 32.605 9.677 1.00 4.61 NCS2 ATOM 139 N ILE 7 31.587 30.888 8.204 1.00 4.94 NCS2 ATOM 140 HN ILE 7 31.657 30.724 7.273 1.00 0.00 NCS2 ATOM 141 CA ILE 7 31.751 29.737 9.013 1.00 6.33 NCS2 ATOM 142 CB ILE 7 31.543 28.397 8.155 1.00 8.43 NCS2 ATOM 143 CG2 ILE 7 31.755 27.084 8.879 1.00 11.70 NCS2 ATOM 144 CG1 ILE 7 30.091 28.458 7.760 1.00 9.78 NCS2 ATOM 145 CD ILE 7 29.905 27.879 6.261 1.00 9.92 NCS2 ATOM 146 C ILE 7 33.083 29.801 9.831 1.00 5.32 NCS2 ATOM 147 O ILE 7 33.197 29.520 11.033 1.00 6.85 NCS2 ATOM 148 N VAL 8 33.962 30.199 8.961 1.00 5.02 NCS2 ATOM 149 HN VAL 8 33.792 30.459 8.067 1.00 0.00 NCS2 ATOM 150 CA VAL 8 35.352 30.217 9.462 1.00 6.93 NCS2 ATOM 151 CB VAL 8 36.469 30.438 8.410 1.00 9.64 NCS2 ATOM 152 CG1 VAL 8 37.928 30.948 9.112 1.00 13.85 NCS2 ATOM 153 CG2 VAL 8 37.000 29.197 7.776 1.00 11.97 NCS2 ATOM 154 C VAL 8 35.539 31.292 10.583 1.00 5.39 NCS2 ATOM 155 O VAL 8 36.015 31.047 11.747 1.00 6.30 NCS2 ATOM 156 N ALA 9 35.090 32.566 10.168 1.00 3.73 NCS2 ATOM 157 HN ALA 9 35.124 32.865 9.216 1.00 0.00 NCS2 ATOM 158 CA ALA 9 35.017 33.711 11.059 1.00 3.56 NCS2 ATOM 159 CB ALA 9 34.344 34.901 10.308 1.00 4.80 NCS2 ATOM 160 C ALA 9 34.146 33.341 12.323 1.00 4.13 NCS2 ATOM 161 O ALA 9 34.495 33.511 13.536 1.00 4.36 NCS2 ATOM 162 N ARG 10 33.063 32.577 12.262 1.00 3.73 NCS2 ATOM 163 HN ARG 10 32.954 32.010 11.451 1.00 0.00 NCS2 ATOM 164 CA ARG 10 32.287 32.341 13.505 1.00 3.38 NCS2 ATOM 165 CB ARG 10 30.866 32.219 13.112 1.00 3.95 NCS2 ATOM 166 CG ARG 10 29.980 31.692 14.190 1.00 4.55 NCS2 ATOM 167 CD ARG 10 30.059 32.902 15.195 1.00 5.89 NCS2 ATOM 168 NE ARG 10 28.968 33.888 14.991 1.00 6.20 NCS2 ATOM 169 HE ARG 10 29.113 34.676 14.490 1.00 0.00 NCS2 ATOM 170 CZ ARG 10 27.888 34.041 15.617 1.00 7.52 NCS2 ATOM 171 NH1 ARG 10 27.746 33.365 16.744 1.00 10.68 NCS2 ATOM 172 HH11 ARG 10 28.449 32.770 17.089 1.00 0.00 NCS2 ATOM 173 HH12 ARG 10 26.800 33.393 17.162 1.00 0.00 NCS2 ATOM 174 NH2 ARG 10 27.057 35.023 15.155 1.00 9.48 NCS2 ATOM 175 HH21 ARG 10 27.333 35.611 14.380 1.00 0.00 NCS2 ATOM 176 HH22 ARG 10 26.245 35.081 15.655 1.00 0.00 NCS2 ATOM 177 C ARG 10 32.800 31.102 14.282 1.00 3.47 NCS2 ATOM 178 O ARG 10 32.591 31.196 15.462 1.00 4.67 NCS2 END xray declare name=fobs type=complex domain=reciprocal end declare name=fpart domain=reciprocal type=complex end declare name=fcalc domain=reciprocal type=complex end declare name=fom domain=reciprocal type=real end declare name=weight domain=reciprocal type=real end declare name=sigma domain=reciprocal type=real end declare name=test domain=reciprocal type=integer end a=40.56 b=18.65 c=22.52 alpha=90 beta=90.77 gamma=90 evaluate ($sg=P1) @@CNS_XTALLIB:spacegroup.lib (sg=$sg) @@CNS_XRAYLIB:scatter.lib nrefl=20000 evaluate ($lr=10.) evaluate ($hr=2.8) binresolution $lr $hr mapresolution $hr end xray generate 10. 2.8 do (fobs=1) ( all ) do (weight=1) ( all ) tselection=( $hr <= d <= $lr and 10000. >= amplitude(fobs)>=0.01 ) predict mode=reciprocal to=fcalc selection=( $hr <= d <= $lr and 10000. >= amplitude(fobs)>=0.01 ) atomselection=( not hydrogen ) end do (fcalc=combine(amplitude(fcalc),(phase(fcalc)+gauss($error)))) (10.0 >= d >= 2.8) declare name=map1 domain=real end declare name=map2 domain=real end declare name=map3 domain=real end declare name=map4 domain=real end do (map1=ft(combine(amplitude(fcalc),phase(fcalc)))) (10.0 >= d >= 2.8) end xray declare name=mask1 domain=real end mask aver=true to=mask1 sele=(segid NCS1) end declare name=mask2 domain=real end mask aver=true to=mask2 sele=(segid NCS2) end end xray average from=map1 group mask=mask1 matrix=( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) transl=(0 0 0) end group mask=mask2 matrix=(-1 0 0) ( 0 1 0) ( 0 0 -1) transl=(80.5140 9.3250 45.0360) end ? end end display $av_corr_op_1 display $av_corr_op_2 display $av_corr parameter reset @@CNS_TOPPAR:protein.param end struct reset end struct data_cns_mtf _cns_mtf.title ; FILENAME="/data/rwgk/test/tmp.mtf" Written by O version 5.10.1 Tue May 23 17:44:44 1995 DATE:24-May-95 16:21:41 created by user: temple Model from Axels "residual_1mer_f.pdb" Waters 200x found from difference map DATE:18-Nov-98 14:17:54 created by user: rwgk VERSION:0.4a ; loop_ _cns_mtf_atom.id _cns_mtf_atom.segment_id _cns_mtf_atom.residue_id _cns_mtf_atom.residue_name _cns_mtf_atom.atom_name _cns_mtf_atom.chemical_type _cns_mtf_atom.charge _cns_mtf_atom.atom_mass 1 'ONE' '120' 'PRO' 'N' 'N' -0.200000 14.0067 2 'ONE' '120' 'PRO' 'CD' 'CH2P' 0.100000 14.0270 3 'ONE' '120' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 4 'ONE' '120' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 5 'ONE' '120' 'PRO' 'CG' 'CH2P' 0.000000E+00 14.0270 6 'ONE' '120' 'PRO' 'C' 'C' 0.550000 12.0110 7 'ONE' '120' 'PRO' 'O' 'O' -0.550000 15.9994 8 'ONE' '121' 'PHE' 'N' 'NH1' -0.350000 14.0067 9 'ONE' '121' 'PHE' 'H' 'H' 0.250000 1.00800 10 'ONE' '121' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 11 'ONE' '121' 'PHE' 'CB' 'CH2E' 0.000000E+00 14.0270 12 'ONE' '121' 'PHE' 'CG' 'CF' 0.000000E+00 12.0110 13 'ONE' '121' 'PHE' 'CD1' 'CR1E' 0.000000E+00 13.0190 14 'ONE' '121' 'PHE' 'CD2' 'CR1E' 0.000000E+00 13.0190 15 'ONE' '121' 'PHE' 'CE1' 'CR1E' 0.000000E+00 13.0190 16 'ONE' '121' 'PHE' 'CE2' 'CR1E' 0.000000E+00 13.0190 17 'ONE' '121' 'PHE' 'CZ' 'CR1E' 0.000000E+00 13.0190 18 'ONE' '121' 'PHE' 'C' 'C' 0.550000 12.0110 19 'ONE' '121' 'PHE' 'O' 'O' -0.550000 15.9994 20 'ONE' '122' 'SER' 'N' 'NH1' -0.350000 14.0067 21 'ONE' '122' 'SER' 'H' 'H' 0.250000 1.00800 22 'ONE' '122' 'SER' 'CA' 'CH1E' 0.100000 13.0190 23 'ONE' '122' 'SER' 'CB' 'CH2E' 0.250000 14.0270 24 'ONE' '122' 'SER' 'OG' 'OH1' -0.650000 15.9994 25 'ONE' '122' 'SER' 'HG' 'H' 0.400000 1.00800 26 'ONE' '122' 'SER' 'C' 'C' 0.550000 12.0110 27 'ONE' '122' 'SER' 'O' 'O' -0.550000 15.9994 28 'ONE' '123' 'LYS' 'N' 'NH1' -0.350000 14.0067 29 'ONE' '123' 'LYS' 'H' 'H' 0.250000 1.00800 30 'ONE' '123' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 31 'ONE' '123' 'LYS' 'CB' 'CH2E' 0.000000E+00 14.0270 32 'ONE' '123' 'LYS' 'CG' 'CH2E' 0.000000E+00 14.0270 33 'ONE' '123' 'LYS' 'CD' 'CH2E' 0.000000E+00 14.0270 34 'ONE' '123' 'LYS' 'CE' 'CH2E' 0.250000 14.0270 35 'ONE' '123' 'LYS' 'NZ' 'NH3' -0.300000 14.0067 36 'ONE' '123' 'LYS' 'HZ1' 'HC' 0.350000 1.00800 37 'ONE' '123' 'LYS' 'HZ2' 'HC' 0.350000 1.00800 38 'ONE' '123' 'LYS' 'HZ3' 'HC' 0.350000 1.00800 39 'ONE' '123' 'LYS' 'C' 'C' 0.550000 12.0110 40 'ONE' '123' 'LYS' 'O' 'O' -0.550000 15.9994 41 'ONE' '124' 'VAL' 'N' 'NH1' -0.350000 14.0067 42 'ONE' '124' 'VAL' 'H' 'H' 0.250000 1.00800 43 'ONE' '124' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 44 'ONE' '124' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 45 'ONE' '124' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 46 'ONE' '124' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 47 'ONE' '124' 'VAL' 'C' 'C' 0.550000 12.0110 48 'ONE' '124' 'VAL' 'O' 'O' -0.550000 15.9994 49 'ONE' '125' 'LYS' 'N' 'NH1' -0.350000 14.0067 50 'ONE' '125' 'LYS' 'H' 'H' 0.250000 1.00800 51 'ONE' '125' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 52 'ONE' '125' 'LYS' 'CB' 'CH2E' 0.000000E+00 14.0270 53 'ONE' '125' 'LYS' 'CG' 'CH2E' 0.000000E+00 14.0270 54 'ONE' '125' 'LYS' 'CD' 'CH2E' 0.000000E+00 14.0270 55 'ONE' '125' 'LYS' 'CE' 'CH2E' 0.250000 14.0270 56 'ONE' '125' 'LYS' 'NZ' 'NH3' -0.300000 14.0067 57 'ONE' '125' 'LYS' 'HZ1' 'HC' 0.350000 1.00800 58 'ONE' '125' 'LYS' 'HZ2' 'HC' 0.350000 1.00800 59 'ONE' '125' 'LYS' 'HZ3' 'HC' 0.350000 1.00800 60 'ONE' '125' 'LYS' 'C' 'C' 0.550000 12.0110 61 'ONE' '125' 'LYS' 'O' 'O' -0.550000 15.9994 62 'ONE' '126' 'ALA' 'N' 'NH1' -0.350000 14.0067 63 'ONE' '126' 'ALA' 'H' 'H' 0.250000 1.00800 64 'ONE' '126' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 65 'ONE' '126' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 66 'ONE' '126' 'ALA' 'C' 'C' 0.550000 12.0110 67 'ONE' '126' 'ALA' 'O' 'O' -0.550000 15.9994 68 'ONE' '127' 'LEU' 'N' 'NH1' -0.350000 14.0067 69 'ONE' '127' 'LEU' 'H' 'H' 0.250000 1.00800 70 'ONE' '127' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 71 'ONE' '127' 'LEU' 'CB' 'CH2E' 0.000000E+00 14.0270 72 'ONE' '127' 'LEU' 'CG' 'CH1E' 0.000000E+00 13.0190 73 'ONE' '127' 'LEU' 'CD1' 'CH3E' 0.000000E+00 15.0350 74 'ONE' '127' 'LEU' 'CD2' 'CH3E' 0.000000E+00 15.0350 75 'ONE' '127' 'LEU' 'C' 'C' 0.550000 12.0110 76 'ONE' '127' 'LEU' 'O' 'O' -0.550000 15.9994 77 'ONE' '128' 'CYS' 'N' 'NH1' -0.350000 14.0067 78 'ONE' '128' 'CYS' 'H' 'H' 0.250000 1.00800 79 'ONE' '128' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 80 'ONE' '128' 'CYS' 'C' 'C' 0.550000 12.0110 81 'ONE' '128' 'CYS' 'O' 'O' -0.550000 15.9994 82 'ONE' '128' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 83 'ONE' '128' 'CYS' 'SG' 'S' -0.190000 32.0600 84 'ONE' '129' 'SER' 'N' 'NH1' -0.350000 14.0067 85 'ONE' '129' 'SER' 'H' 'H' 0.250000 1.00800 86 'ONE' '129' 'SER' 'CA' 'CH1E' 0.100000 13.0190 87 'ONE' '129' 'SER' 'CB' 'CH2E' 0.250000 14.0270 88 'ONE' '129' 'SER' 'OG' 'OH1' -0.650000 15.9994 89 'ONE' '129' 'SER' 'HG' 'H' 0.400000 1.00800 90 'ONE' '129' 'SER' 'C' 'C' 0.550000 12.0110 91 'ONE' '129' 'SER' 'O' 'O' -0.550000 15.9994 92 'ONE' '130' 'GLU' 'N' 'NH1' -0.350000 14.0067 93 'ONE' '130' 'GLU' 'H' 'H' 0.250000 1.00800 94 'ONE' '130' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 95 'ONE' '130' 'GLU' 'CB' 'CH2E' 0.000000E+00 14.0270 96 'ONE' '130' 'GLU' 'CG' 'CH2E' -0.160000 14.0270 97 'ONE' '130' 'GLU' 'CD' 'C' 0.360000 12.0110 98 'ONE' '130' 'GLU' 'OE1' 'OC' -0.600000 15.9994 99 'ONE' '130' 'GLU' 'OE2' 'OC' -0.600000 15.9994 100 'ONE' '130' 'GLU' 'C' 'C' 0.550000 12.0110 101 'ONE' '130' 'GLU' 'O' 'O' -0.550000 15.9994 102 'ONE' '131' 'LEU' 'N' 'NH1' -0.350000 14.0067 103 'ONE' '131' 'LEU' 'H' 'H' 0.250000 1.00800 104 'ONE' '131' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 105 'ONE' '131' 'LEU' 'CB' 'CH2E' 0.000000E+00 14.0270 106 'ONE' '131' 'LEU' 'CG' 'CH1E' 0.000000E+00 13.0190 107 'ONE' '131' 'LEU' 'CD1' 'CH3E' 0.000000E+00 15.0350 108 'ONE' '131' 'LEU' 'CD2' 'CH3E' 0.000000E+00 15.0350 109 'ONE' '131' 'LEU' 'C' 'C' 0.550000 12.0110 110 'ONE' '131' 'LEU' 'O' 'O' -0.550000 15.9994 111 'ONE' '132' 'ARG' 'N' 'NH1' -0.350000 14.0067 112 'ONE' '132' 'ARG' 'H' 'H' 0.250000 1.00800 113 'ONE' '132' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 114 'ONE' '132' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 115 'ONE' '132' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 116 'ONE' '132' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 117 'ONE' '132' 'ARG' 'NE' 'NH1' -0.400000 14.0067 118 'ONE' '132' 'ARG' 'HE' 'H' 0.300000 1.00800 119 'ONE' '132' 'ARG' 'CZ' 'C' 0.500000 12.0110 120 'ONE' '132' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 121 'ONE' '132' 'ARG' 'HH11' 'HC' 0.350000 1.00800 122 'ONE' '132' 'ARG' 'HH12' 'HC' 0.350000 1.00800 123 'ONE' '132' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 124 'ONE' '132' 'ARG' 'HH21' 'HC' 0.350000 1.00800 125 'ONE' '132' 'ARG' 'HH22' 'HC' 0.350000 1.00800 126 'ONE' '132' 'ARG' 'C' 'C' 0.550000 12.0110 127 'ONE' '132' 'ARG' 'O' 'O' -0.550000 15.9994 128 'ONE' '133' 'GLY' 'N' 'NH1' -0.350000 14.0067 129 'ONE' '133' 'GLY' 'H' 'H' 0.250000 1.00800 130 'ONE' '133' 'GLY' 'CA' 'CH2G' 0.100000 14.0270 131 'ONE' '133' 'GLY' 'C' 'C' 0.550000 12.0110 132 'ONE' '133' 'GLY' 'O' 'O' -0.550000 15.9994 133 'ONE' '134' 'THR' 'N' 'NH1' -0.350000 14.0067 134 'ONE' '134' 'THR' 'H' 'H' 0.250000 1.00800 135 'ONE' '134' 'THR' 'CA' 'CH1E' 0.100000 13.0190 136 'ONE' '134' 'THR' 'CB' 'CH1E' 0.250000 13.0190 137 'ONE' '134' 'THR' 'OG1' 'OH1' -0.650000 15.9994 138 'ONE' '134' 'THR' 'HG1' 'H' 0.400000 1.00800 139 'ONE' '134' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 140 'ONE' '134' 'THR' 'C' 'C' 0.550000 12.0110 141 'ONE' '134' 'THR' 'O' 'O' -0.550000 15.9994 142 'ONE' '135' 'VAL' 'N' 'NH1' -0.350000 14.0067 143 'ONE' '135' 'VAL' 'H' 'H' 0.250000 1.00800 144 'ONE' '135' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 145 'ONE' '135' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 146 'ONE' '135' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 147 'ONE' '135' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 148 'ONE' '135' 'VAL' 'C' 'C' 0.550000 12.0110 149 'ONE' '135' 'VAL' 'O' 'O' -0.550000 15.9994 150 'ONE' '136' 'ALA' 'N' 'NH1' -0.350000 14.0067 151 'ONE' '136' 'ALA' 'H' 'H' 0.250000 1.00800 152 'ONE' '136' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 153 'ONE' '136' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 154 'ONE' '136' 'ALA' 'C' 'C' 0.550000 12.0110 155 'ONE' '136' 'ALA' 'O' 'O' -0.550000 15.9994 156 'ONE' '137' 'ILE' 'N' 'NH1' -0.350000 14.0067 157 'ONE' '137' 'ILE' 'H' 'H' 0.250000 1.00800 158 'ONE' '137' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 159 'ONE' '137' 'ILE' 'CB' 'CH1E' 0.000000E+00 13.0190 160 'ONE' '137' 'ILE' 'CG2' 'CH3E' 0.000000E+00 15.0350 161 'ONE' '137' 'ILE' 'CG1' 'CH2E' 0.000000E+00 14.0270 162 'ONE' '137' 'ILE' 'CD1' 'CH3E' 0.000000E+00 15.0350 163 'ONE' '137' 'ILE' 'C' 'C' 0.550000 12.0110 164 'ONE' '137' 'ILE' 'O' 'O' -0.550000 15.9994 165 'ONE' '138' 'PRO' 'N' 'N' -0.200000 14.0067 166 'ONE' '138' 'PRO' 'CD' 'CH2P' 0.100000 14.0270 167 'ONE' '138' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 168 'ONE' '138' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 169 'ONE' '138' 'PRO' 'CG' 'CH2P' 0.000000E+00 14.0270 170 'ONE' '138' 'PRO' 'C' 'C' 0.550000 12.0110 171 'ONE' '138' 'PRO' 'O' 'O' -0.550000 15.9994 172 'ONE' '139' 'ARG' 'N' 'NH1' -0.350000 14.0067 173 'ONE' '139' 'ARG' 'H' 'H' 0.250000 1.00800 174 'ONE' '139' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 175 'ONE' '139' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 176 'ONE' '139' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 177 'ONE' '139' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 178 'ONE' '139' 'ARG' 'NE' 'NH1' -0.400000 14.0067 179 'ONE' '139' 'ARG' 'HE' 'H' 0.300000 1.00800 180 'ONE' '139' 'ARG' 'CZ' 'C' 0.500000 12.0110 181 'ONE' '139' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 182 'ONE' '139' 'ARG' 'HH11' 'HC' 0.350000 1.00800 183 'ONE' '139' 'ARG' 'HH12' 'HC' 0.350000 1.00800 184 'ONE' '139' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 185 'ONE' '139' 'ARG' 'HH21' 'HC' 0.350000 1.00800 186 'ONE' '139' 'ARG' 'HH22' 'HC' 0.350000 1.00800 187 'ONE' '139' 'ARG' 'C' 'C' 0.550000 12.0110 188 'ONE' '139' 'ARG' 'O' 'O' -0.550000 15.9994 189 'ONE' '140' 'ASN' 'N' 'NH1' -0.350000 14.0067 190 'ONE' '140' 'ASN' 'H' 'H' 0.250000 1.00800 191 'ONE' '140' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 192 'ONE' '140' 'ASN' 'CB' 'CH2E' 0.000000E+00 14.0270 193 'ONE' '140' 'ASN' 'CG' 'C' 0.550000 12.0110 194 'ONE' '140' 'ASN' 'OD1' 'O' -0.550000 15.9994 195 'ONE' '140' 'ASN' 'ND2' 'NH2' -0.600000 14.0067 196 'ONE' '140' 'ASN' 'HD21' 'H' 0.300000 1.00800 197 'ONE' '140' 'ASN' 'HD22' 'H' 0.300000 1.00800 198 'ONE' '140' 'ASN' 'C' 'C' 0.550000 12.0110 199 'ONE' '140' 'ASN' 'O' 'O' -0.550000 15.9994 200 'ONE' '1120' 'PRO' 'N' 'N' -0.200000 14.0067 201 'ONE' '1120' 'PRO' 'CD' 'CH2P' 0.100000 14.0270 202 'ONE' '1120' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 203 'ONE' '1120' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 204 'ONE' '1120' 'PRO' 'CG' 'CH2P' 0.000000E+00 14.0270 205 'ONE' '1120' 'PRO' 'C' 'C' 0.550000 12.0110 206 'ONE' '1120' 'PRO' 'O' 'O' -0.550000 15.9994 207 'ONE' '1121' 'PHE' 'N' 'NH1' -0.350000 14.0067 208 'ONE' '1121' 'PHE' 'H' 'H' 0.250000 1.00800 209 'ONE' '1121' 'PHE' 'CA' 'CH1E' 0.100000 13.0190 210 'ONE' '1121' 'PHE' 'CB' 'CH2E' 0.000000E+00 14.0270 211 'ONE' '1121' 'PHE' 'CG' 'CF' 0.000000E+00 12.0110 212 'ONE' '1121' 'PHE' 'CD1' 'CR1E' 0.000000E+00 13.0190 213 'ONE' '1121' 'PHE' 'CD2' 'CR1E' 0.000000E+00 13.0190 214 'ONE' '1121' 'PHE' 'CE1' 'CR1E' 0.000000E+00 13.0190 215 'ONE' '1121' 'PHE' 'CE2' 'CR1E' 0.000000E+00 13.0190 216 'ONE' '1121' 'PHE' 'CZ' 'CR1E' 0.000000E+00 13.0190 217 'ONE' '1121' 'PHE' 'C' 'C' 0.550000 12.0110 218 'ONE' '1121' 'PHE' 'O' 'O' -0.550000 15.9994 219 'ONE' '1122' 'SER' 'N' 'NH1' -0.350000 14.0067 220 'ONE' '1122' 'SER' 'H' 'H' 0.250000 1.00800 221 'ONE' '1122' 'SER' 'CA' 'CH1E' 0.100000 13.0190 222 'ONE' '1122' 'SER' 'CB' 'CH2E' 0.250000 14.0270 223 'ONE' '1122' 'SER' 'OG' 'OH1' -0.650000 15.9994 224 'ONE' '1122' 'SER' 'HG' 'H' 0.400000 1.00800 225 'ONE' '1122' 'SER' 'C' 'C' 0.550000 12.0110 226 'ONE' '1122' 'SER' 'O' 'O' -0.550000 15.9994 227 'ONE' '1123' 'LYS' 'N' 'NH1' -0.350000 14.0067 228 'ONE' '1123' 'LYS' 'H' 'H' 0.250000 1.00800 229 'ONE' '1123' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 230 'ONE' '1123' 'LYS' 'CB' 'CH2E' 0.000000E+00 14.0270 231 'ONE' '1123' 'LYS' 'CG' 'CH2E' 0.000000E+00 14.0270 232 'ONE' '1123' 'LYS' 'CD' 'CH2E' 0.000000E+00 14.0270 233 'ONE' '1123' 'LYS' 'CE' 'CH2E' 0.250000 14.0270 234 'ONE' '1123' 'LYS' 'NZ' 'NH3' -0.300000 14.0067 235 'ONE' '1123' 'LYS' 'HZ1' 'HC' 0.350000 1.00800 236 'ONE' '1123' 'LYS' 'HZ2' 'HC' 0.350000 1.00800 237 'ONE' '1123' 'LYS' 'HZ3' 'HC' 0.350000 1.00800 238 'ONE' '1123' 'LYS' 'C' 'C' 0.550000 12.0110 239 'ONE' '1123' 'LYS' 'O' 'O' -0.550000 15.9994 240 'ONE' '1124' 'VAL' 'N' 'NH1' -0.350000 14.0067 241 'ONE' '1124' 'VAL' 'H' 'H' 0.250000 1.00800 242 'ONE' '1124' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 243 'ONE' '1124' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 244 'ONE' '1124' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 245 'ONE' '1124' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 246 'ONE' '1124' 'VAL' 'C' 'C' 0.550000 12.0110 247 'ONE' '1124' 'VAL' 'O' 'O' -0.550000 15.9994 248 'ONE' '1125' 'LYS' 'N' 'NH1' -0.350000 14.0067 249 'ONE' '1125' 'LYS' 'H' 'H' 0.250000 1.00800 250 'ONE' '1125' 'LYS' 'CA' 'CH1E' 0.100000 13.0190 251 'ONE' '1125' 'LYS' 'CB' 'CH2E' 0.000000E+00 14.0270 252 'ONE' '1125' 'LYS' 'CG' 'CH2E' 0.000000E+00 14.0270 253 'ONE' '1125' 'LYS' 'CD' 'CH2E' 0.000000E+00 14.0270 254 'ONE' '1125' 'LYS' 'CE' 'CH2E' 0.250000 14.0270 255 'ONE' '1125' 'LYS' 'NZ' 'NH3' -0.300000 14.0067 256 'ONE' '1125' 'LYS' 'HZ1' 'HC' 0.350000 1.00800 257 'ONE' '1125' 'LYS' 'HZ2' 'HC' 0.350000 1.00800 258 'ONE' '1125' 'LYS' 'HZ3' 'HC' 0.350000 1.00800 259 'ONE' '1125' 'LYS' 'C' 'C' 0.550000 12.0110 260 'ONE' '1125' 'LYS' 'O' 'O' -0.550000 15.9994 261 'ONE' '1126' 'ALA' 'N' 'NH1' -0.350000 14.0067 262 'ONE' '1126' 'ALA' 'H' 'H' 0.250000 1.00800 263 'ONE' '1126' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 264 'ONE' '1126' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 265 'ONE' '1126' 'ALA' 'C' 'C' 0.550000 12.0110 266 'ONE' '1126' 'ALA' 'O' 'O' -0.550000 15.9994 267 'ONE' '1127' 'LEU' 'N' 'NH1' -0.350000 14.0067 268 'ONE' '1127' 'LEU' 'H' 'H' 0.250000 1.00800 269 'ONE' '1127' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 270 'ONE' '1127' 'LEU' 'CB' 'CH2E' 0.000000E+00 14.0270 271 'ONE' '1127' 'LEU' 'CG' 'CH1E' 0.000000E+00 13.0190 272 'ONE' '1127' 'LEU' 'CD1' 'CH3E' 0.000000E+00 15.0350 273 'ONE' '1127' 'LEU' 'CD2' 'CH3E' 0.000000E+00 15.0350 274 'ONE' '1127' 'LEU' 'C' 'C' 0.550000 12.0110 275 'ONE' '1127' 'LEU' 'O' 'O' -0.550000 15.9994 276 'ONE' '1128' 'CYS' 'N' 'NH1' -0.350000 14.0067 277 'ONE' '1128' 'CYS' 'H' 'H' 0.250000 1.00800 278 'ONE' '1128' 'CYS' 'CA' 'CH1E' 0.100000 13.0190 279 'ONE' '1128' 'CYS' 'C' 'C' 0.550000 12.0110 280 'ONE' '1128' 'CYS' 'O' 'O' -0.550000 15.9994 281 'ONE' '1128' 'CYS' 'CB' 'CH2E' 0.190000 14.0270 282 'ONE' '1128' 'CYS' 'SG' 'S' -0.190000 32.0600 283 'ONE' '1129' 'SER' 'N' 'NH1' -0.350000 14.0067 284 'ONE' '1129' 'SER' 'H' 'H' 0.250000 1.00800 285 'ONE' '1129' 'SER' 'CA' 'CH1E' 0.100000 13.0190 286 'ONE' '1129' 'SER' 'CB' 'CH2E' 0.250000 14.0270 287 'ONE' '1129' 'SER' 'OG' 'OH1' -0.650000 15.9994 288 'ONE' '1129' 'SER' 'HG' 'H' 0.400000 1.00800 289 'ONE' '1129' 'SER' 'C' 'C' 0.550000 12.0110 290 'ONE' '1129' 'SER' 'O' 'O' -0.550000 15.9994 291 'ONE' '1130' 'GLU' 'N' 'NH1' -0.350000 14.0067 292 'ONE' '1130' 'GLU' 'H' 'H' 0.250000 1.00800 293 'ONE' '1130' 'GLU' 'CA' 'CH1E' 0.100000 13.0190 294 'ONE' '1130' 'GLU' 'CB' 'CH2E' 0.000000E+00 14.0270 295 'ONE' '1130' 'GLU' 'CG' 'CH2E' -0.160000 14.0270 296 'ONE' '1130' 'GLU' 'CD' 'C' 0.360000 12.0110 297 'ONE' '1130' 'GLU' 'OE1' 'OC' -0.600000 15.9994 298 'ONE' '1130' 'GLU' 'OE2' 'OC' -0.600000 15.9994 299 'ONE' '1130' 'GLU' 'C' 'C' 0.550000 12.0110 300 'ONE' '1130' 'GLU' 'O' 'O' -0.550000 15.9994 301 'ONE' '1131' 'LEU' 'N' 'NH1' -0.350000 14.0067 302 'ONE' '1131' 'LEU' 'H' 'H' 0.250000 1.00800 303 'ONE' '1131' 'LEU' 'CA' 'CH1E' 0.100000 13.0190 304 'ONE' '1131' 'LEU' 'CB' 'CH2E' 0.000000E+00 14.0270 305 'ONE' '1131' 'LEU' 'CG' 'CH1E' 0.000000E+00 13.0190 306 'ONE' '1131' 'LEU' 'CD1' 'CH3E' 0.000000E+00 15.0350 307 'ONE' '1131' 'LEU' 'CD2' 'CH3E' 0.000000E+00 15.0350 308 'ONE' '1131' 'LEU' 'C' 'C' 0.550000 12.0110 309 'ONE' '1131' 'LEU' 'O' 'O' -0.550000 15.9994 310 'ONE' '1132' 'ARG' 'N' 'NH1' -0.350000 14.0067 311 'ONE' '1132' 'ARG' 'H' 'H' 0.250000 1.00800 312 'ONE' '1132' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 313 'ONE' '1132' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 314 'ONE' '1132' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 315 'ONE' '1132' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 316 'ONE' '1132' 'ARG' 'NE' 'NH1' -0.400000 14.0067 317 'ONE' '1132' 'ARG' 'HE' 'H' 0.300000 1.00800 318 'ONE' '1132' 'ARG' 'CZ' 'C' 0.500000 12.0110 319 'ONE' '1132' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 320 'ONE' '1132' 'ARG' 'HH11' 'HC' 0.350000 1.00800 321 'ONE' '1132' 'ARG' 'HH12' 'HC' 0.350000 1.00800 322 'ONE' '1132' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 323 'ONE' '1132' 'ARG' 'HH21' 'HC' 0.350000 1.00800 324 'ONE' '1132' 'ARG' 'HH22' 'HC' 0.350000 1.00800 325 'ONE' '1132' 'ARG' 'C' 'C' 0.550000 12.0110 326 'ONE' '1132' 'ARG' 'O' 'O' -0.550000 15.9994 327 'ONE' '1133' 'GLY' 'N' 'NH1' -0.350000 14.0067 328 'ONE' '1133' 'GLY' 'H' 'H' 0.250000 1.00800 329 'ONE' '1133' 'GLY' 'CA' 'CH2G' 0.100000 14.0270 330 'ONE' '1133' 'GLY' 'C' 'C' 0.550000 12.0110 331 'ONE' '1133' 'GLY' 'O' 'O' -0.550000 15.9994 332 'ONE' '1134' 'THR' 'N' 'NH1' -0.350000 14.0067 333 'ONE' '1134' 'THR' 'H' 'H' 0.250000 1.00800 334 'ONE' '1134' 'THR' 'CA' 'CH1E' 0.100000 13.0190 335 'ONE' '1134' 'THR' 'CB' 'CH1E' 0.250000 13.0190 336 'ONE' '1134' 'THR' 'OG1' 'OH1' -0.650000 15.9994 337 'ONE' '1134' 'THR' 'HG1' 'H' 0.400000 1.00800 338 'ONE' '1134' 'THR' 'CG2' 'CH3E' 0.000000E+00 15.0350 339 'ONE' '1134' 'THR' 'C' 'C' 0.550000 12.0110 340 'ONE' '1134' 'THR' 'O' 'O' -0.550000 15.9994 341 'ONE' '1135' 'VAL' 'N' 'NH1' -0.350000 14.0067 342 'ONE' '1135' 'VAL' 'H' 'H' 0.250000 1.00800 343 'ONE' '1135' 'VAL' 'CA' 'CH1E' 0.100000 13.0190 344 'ONE' '1135' 'VAL' 'CB' 'CH1E' 0.000000E+00 13.0190 345 'ONE' '1135' 'VAL' 'CG1' 'CH3E' 0.000000E+00 15.0350 346 'ONE' '1135' 'VAL' 'CG2' 'CH3E' 0.000000E+00 15.0350 347 'ONE' '1135' 'VAL' 'C' 'C' 0.550000 12.0110 348 'ONE' '1135' 'VAL' 'O' 'O' -0.550000 15.9994 349 'ONE' '1136' 'ALA' 'N' 'NH1' -0.350000 14.0067 350 'ONE' '1136' 'ALA' 'H' 'H' 0.250000 1.00800 351 'ONE' '1136' 'ALA' 'CA' 'CH1E' 0.100000 13.0190 352 'ONE' '1136' 'ALA' 'CB' 'CH3E' 0.000000E+00 15.0350 353 'ONE' '1136' 'ALA' 'C' 'C' 0.550000 12.0110 354 'ONE' '1136' 'ALA' 'O' 'O' -0.550000 15.9994 355 'ONE' '1137' 'ILE' 'N' 'NH1' -0.350000 14.0067 356 'ONE' '1137' 'ILE' 'H' 'H' 0.250000 1.00800 357 'ONE' '1137' 'ILE' 'CA' 'CH1E' 0.100000 13.0190 358 'ONE' '1137' 'ILE' 'CB' 'CH1E' 0.000000E+00 13.0190 359 'ONE' '1137' 'ILE' 'CG2' 'CH3E' 0.000000E+00 15.0350 360 'ONE' '1137' 'ILE' 'CG1' 'CH2E' 0.000000E+00 14.0270 361 'ONE' '1137' 'ILE' 'CD1' 'CH3E' 0.000000E+00 15.0350 362 'ONE' '1137' 'ILE' 'C' 'C' 0.550000 12.0110 363 'ONE' '1137' 'ILE' 'O' 'O' -0.550000 15.9994 364 'ONE' '1138' 'PRO' 'N' 'N' -0.200000 14.0067 365 'ONE' '1138' 'PRO' 'CD' 'CH2P' 0.100000 14.0270 366 'ONE' '1138' 'PRO' 'CA' 'CH1E' 0.100000 13.0190 367 'ONE' '1138' 'PRO' 'CB' 'CH2E' 0.000000E+00 14.0270 368 'ONE' '1138' 'PRO' 'CG' 'CH2P' 0.000000E+00 14.0270 369 'ONE' '1138' 'PRO' 'C' 'C' 0.550000 12.0110 370 'ONE' '1138' 'PRO' 'O' 'O' -0.550000 15.9994 371 'ONE' '1139' 'ARG' 'N' 'NH1' -0.350000 14.0067 372 'ONE' '1139' 'ARG' 'H' 'H' 0.250000 1.00800 373 'ONE' '1139' 'ARG' 'CA' 'CH1E' 0.100000 13.0190 374 'ONE' '1139' 'ARG' 'CB' 'CH2E' 0.000000E+00 14.0270 375 'ONE' '1139' 'ARG' 'CG' 'CH2E' 0.000000E+00 14.0270 376 'ONE' '1139' 'ARG' 'CD' 'CH2E' 0.100000 14.0270 377 'ONE' '1139' 'ARG' 'NE' 'NH1' -0.400000 14.0067 378 'ONE' '1139' 'ARG' 'HE' 'H' 0.300000 1.00800 379 'ONE' '1139' 'ARG' 'CZ' 'C' 0.500000 12.0110 380 'ONE' '1139' 'ARG' 'NH1' 'NC2' -0.450000 14.0067 381 'ONE' '1139' 'ARG' 'HH11' 'HC' 0.350000 1.00800 382 'ONE' '1139' 'ARG' 'HH12' 'HC' 0.350000 1.00800 383 'ONE' '1139' 'ARG' 'NH2' 'NC2' -0.450000 14.0067 384 'ONE' '1139' 'ARG' 'HH21' 'HC' 0.350000 1.00800 385 'ONE' '1139' 'ARG' 'HH22' 'HC' 0.350000 1.00800 386 'ONE' '1139' 'ARG' 'C' 'C' 0.550000 12.0110 387 'ONE' '1139' 'ARG' 'O' 'O' -0.550000 15.9994 388 'ONE' '1140' 'ASN' 'N' 'NH1' -0.350000 14.0067 389 'ONE' '1140' 'ASN' 'H' 'H' 0.250000 1.00800 390 'ONE' '1140' 'ASN' 'CA' 'CH1E' 0.100000 13.0190 391 'ONE' '1140' 'ASN' 'CB' 'CH2E' 0.000000E+00 14.0270 392 'ONE' '1140' 'ASN' 'CG' 'C' 0.550000 12.0110 393 'ONE' '1140' 'ASN' 'OD1' 'O' -0.550000 15.9994 394 'ONE' '1140' 'ASN' 'ND2' 'NH2' -0.600000 14.0067 395 'ONE' '1140' 'ASN' 'HD21' 'H' 0.300000 1.00800 396 'ONE' '1140' 'ASN' 'HD22' 'H' 0.300000 1.00800 397 'ONE' '1140' 'ASN' 'C' 'C' 0.550000 12.0110 398 'ONE' '1140' 'ASN' 'O' 'O' -0.550000 15.9994 -1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 loop_ _cns_mtf_bond.id[1] _cns_mtf_bond.id[2] 1 3 3 6 6 7 1 2 3 4 4 5 5 2 8 10 10 18 18 19 8 9 10 11 11 12 12 13 12 14 13 15 14 16 15 17 16 17 6 8 20 22 22 26 26 27 20 21 22 23 23 24 24 25 18 20 28 30 30 39 39 40 28 29 30 31 31 32 32 33 33 34 34 35 35 36 35 37 35 38 26 28 41 43 43 47 47 48 41 42 43 44 44 45 44 46 39 41 49 51 51 60 60 61 49 50 51 52 52 53 53 54 54 55 55 56 56 57 56 58 56 59 47 49 62 64 64 66 66 67 62 63 64 65 60 62 68 70 70 75 75 76 68 69 70 71 71 72 72 73 72 74 66 68 77 79 79 80 80 81 77 78 79 82 82 83 75 77 84 86 86 90 90 91 84 85 86 87 87 88 88 89 80 84 92 94 94 100 100 101 92 93 94 95 95 96 96 97 97 98 97 99 90 92 102 104 104 109 109 110 102 103 104 105 105 106 106 107 106 108 100 102 111 113 113 126 126 127 111 112 113 114 114 115 115 116 116 117 117 118 117 119 119 120 119 123 120 121 120 122 123 124 123 125 109 111 128 130 130 131 131 132 128 129 126 128 133 135 135 140 140 141 133 134 135 136 136 137 136 139 137 138 131 133 142 144 144 148 148 149 142 143 144 145 145 146 145 147 140 142 150 152 152 154 154 155 150 151 152 153 148 150 156 158 158 163 163 164 156 157 158 159 159 161 159 160 161 162 154 156 165 167 167 170 170 171 165 166 167 168 168 169 169 166 163 165 172 174 174 187 187 188 172 173 174 175 175 176 176 177 177 178 178 179 178 180 180 181 180 184 181 182 181 183 184 185 184 186 170 172 189 191 191 198 198 199 189 190 191 192 192 193 193 194 193 195 195 196 195 197 187 189 200 202 202 205 205 206 200 201 202 203 203 204 204 201 207 209 209 217 217 218 207 208 209 210 210 211 211 212 211 213 212 214 213 215 214 216 215 216 205 207 219 221 221 225 225 226 219 220 221 222 222 223 223 224 217 219 227 229 229 238 238 239 227 228 229 230 230 231 231 232 232 233 233 234 234 235 234 236 234 237 225 227 240 242 242 246 246 247 240 241 242 243 243 244 243 245 238 240 248 250 250 259 259 260 248 249 250 251 251 252 252 253 253 254 254 255 255 256 255 257 255 258 246 248 261 263 263 265 265 266 261 262 263 264 259 261 267 269 269 274 274 275 267 268 269 270 270 271 271 272 271 273 265 267 276 278 278 279 279 280 276 277 278 281 281 282 274 276 283 285 285 289 289 290 283 284 285 286 286 287 287 288 279 283 291 293 293 299 299 300 291 292 293 294 294 295 295 296 296 297 296 298 289 291 301 303 303 308 308 309 301 302 303 304 304 305 305 306 305 307 299 301 310 312 312 325 325 326 310 311 312 313 313 314 314 315 315 316 316 317 316 318 318 319 318 322 319 320 319 321 322 323 322 324 308 310 327 329 329 330 330 331 327 328 325 327 332 334 334 339 339 340 332 333 334 335 335 336 335 338 336 337 330 332 341 343 343 347 347 348 341 342 343 344 344 345 344 346 339 341 349 351 351 353 353 354 349 350 351 352 347 349 355 357 357 362 362 363 355 356 357 358 358 360 358 359 360 361 353 355 364 366 366 369 369 370 364 365 366 367 367 368 368 365 362 364 371 373 373 386 386 387 371 372 373 374 374 375 375 376 376 377 377 378 377 379 379 380 379 383 380 381 380 382 383 384 383 385 369 371 388 390 390 397 397 398 388 389 390 391 391 392 392 393 392 394 394 395 394 396 386 388 -1 -1 loop_ _cns_mtf_angle.id[1] _cns_mtf_angle.id[2] _cns_mtf_angle.id[3] 1 3 6 3 1 2 1 3 4 3 6 7 6 3 4 1 2 5 3 4 5 4 5 2 8 10 18 10 8 9 8 10 11 10 18 19 18 10 11 10 11 12 11 12 13 11 12 14 13 12 14 12 13 15 12 14 16 13 15 17 14 16 17 15 17 16 3 6 8 7 6 8 6 8 10 6 8 9 20 22 26 22 20 21 20 22 23 22 26 27 26 22 23 22 23 24 23 24 25 10 18 20 19 18 20 18 20 22 18 20 21 28 30 39 30 28 29 28 30 31 30 39 40 39 30 31 30 31 32 31 32 33 32 33 34 33 34 35 34 35 36 34 35 37 34 35 38 36 35 37 36 35 38 37 35 38 22 26 28 27 26 28 26 28 30 26 28 29 41 43 47 43 41 42 41 43 44 43 47 48 47 43 44 43 44 45 43 44 46 45 44 46 30 39 41 40 39 41 39 41 43 39 41 42 49 51 60 51 49 50 49 51 52 51 60 61 60 51 52 51 52 53 52 53 54 53 54 55 54 55 56 55 56 57 55 56 58 55 56 59 57 56 58 57 56 59 58 56 59 43 47 49 48 47 49 47 49 51 47 49 50 62 64 66 64 62 63 62 64 65 64 66 67 66 64 65 51 60 62 61 60 62 60 62 64 60 62 63 68 70 75 70 68 69 68 70 71 70 75 76 75 70 71 70 71 72 71 72 73 71 72 74 73 72 74 64 66 68 67 66 68 66 68 70 66 68 69 77 79 80 79 77 78 77 79 82 79 80 81 80 79 82 79 82 83 70 75 77 76 75 77 75 77 79 75 77 78 84 86 90 86 84 85 84 86 87 86 90 91 90 86 87 86 87 88 87 88 89 79 80 84 81 80 84 80 84 86 80 84 85 92 94 100 94 92 93 92 94 95 94 100 101 100 94 95 94 95 96 95 96 97 96 97 98 96 97 99 98 97 99 86 90 92 91 90 92 90 92 94 90 92 93 102 104 109 104 102 103 102 104 105 104 109 110 109 104 105 104 105 106 105 106 107 105 106 108 107 106 108 94 100 102 101 100 102 100 102 104 100 102 103 111 113 126 113 111 112 111 113 114 113 126 127 126 113 114 113 114 115 114 115 116 115 116 117 116 117 118 116 117 119 118 117 119 117 119 120 117 119 123 120 119 123 119 120 121 119 120 122 119 123 124 119 123 125 121 120 122 124 123 125 104 109 111 110 109 111 109 111 113 109 111 112 128 130 131 130 128 129 130 131 132 113 126 128 127 126 128 126 128 130 126 128 129 133 135 140 135 133 134 133 135 136 135 140 141 140 135 136 135 136 137 135 136 139 137 136 139 136 137 138 130 131 133 132 131 133 131 133 135 131 133 134 142 144 148 144 142 143 142 144 145 144 148 149 148 144 145 144 145 146 144 145 147 146 145 147 135 140 142 141 140 142 140 142 144 140 142 143 150 152 154 152 150 151 150 152 153 152 154 155 154 152 153 144 148 150 149 148 150 148 150 152 148 150 151 156 158 163 158 156 157 156 158 159 158 163 164 163 158 159 158 159 161 158 159 160 161 159 160 159 161 162 152 154 156 155 154 156 154 156 158 154 156 157 165 167 170 167 165 166 165 167 168 167 170 171 170 167 168 165 166 169 167 168 169 168 169 166 158 163 165 164 163 165 163 165 167 163 165 166 172 174 187 174 172 173 172 174 175 174 187 188 187 174 175 174 175 176 175 176 177 176 177 178 177 178 179 177 178 180 179 178 180 178 180 181 178 180 184 181 180 184 180 181 182 180 181 183 180 184 185 180 184 186 182 181 183 185 184 186 167 170 172 171 170 172 170 172 174 170 172 173 189 191 198 191 189 190 189 191 192 191 198 199 198 191 192 191 192 193 192 193 194 192 193 195 194 193 195 193 195 196 193 195 197 196 195 197 174 187 189 188 187 189 187 189 191 187 189 190 200 202 205 202 200 201 200 202 203 202 205 206 205 202 203 200 201 204 202 203 204 203 204 201 207 209 217 209 207 208 207 209 210 209 217 218 217 209 210 209 210 211 210 211 212 210 211 213 212 211 213 211 212 214 211 213 215 212 214 216 213 215 216 214 216 215 202 205 207 206 205 207 205 207 209 205 207 208 219 221 225 221 219 220 219 221 222 221 225 226 225 221 222 221 222 223 222 223 224 209 217 219 218 217 219 217 219 221 217 219 220 227 229 238 229 227 228 227 229 230 229 238 239 238 229 230 229 230 231 230 231 232 231 232 233 232 233 234 233 234 235 233 234 236 233 234 237 235 234 236 235 234 237 236 234 237 221 225 227 226 225 227 225 227 229 225 227 228 240 242 246 242 240 241 240 242 243 242 246 247 246 242 243 242 243 244 242 243 245 244 243 245 229 238 240 239 238 240 238 240 242 238 240 241 248 250 259 250 248 249 248 250 251 250 259 260 259 250 251 250 251 252 251 252 253 252 253 254 253 254 255 254 255 256 254 255 257 254 255 258 256 255 257 256 255 258 257 255 258 242 246 248 247 246 248 246 248 250 246 248 249 261 263 265 263 261 262 261 263 264 263 265 266 265 263 264 250 259 261 260 259 261 259 261 263 259 261 262 267 269 274 269 267 268 267 269 270 269 274 275 274 269 270 269 270 271 270 271 272 270 271 273 272 271 273 263 265 267 266 265 267 265 267 269 265 267 268 276 278 279 278 276 277 276 278 281 278 279 280 279 278 281 278 281 282 269 274 276 275 274 276 274 276 278 274 276 277 283 285 289 285 283 284 283 285 286 285 289 290 289 285 286 285 286 287 286 287 288 278 279 283 280 279 283 279 283 285 279 283 284 291 293 299 293 291 292 291 293 294 293 299 300 299 293 294 293 294 295 294 295 296 295 296 297 295 296 298 297 296 298 285 289 291 290 289 291 289 291 293 289 291 292 301 303 308 303 301 302 301 303 304 303 308 309 308 303 304 303 304 305 304 305 306 304 305 307 306 305 307 293 299 301 300 299 301 299 301 303 299 301 302 310 312 325 312 310 311 310 312 313 312 325 326 325 312 313 312 313 314 313 314 315 314 315 316 315 316 317 315 316 318 317 316 318 316 318 319 316 318 322 319 318 322 318 319 320 318 319 321 318 322 323 318 322 324 320 319 321 323 322 324 303 308 310 309 308 310 308 310 312 308 310 311 327 329 330 329 327 328 329 330 331 312 325 327 326 325 327 325 327 329 325 327 328 332 334 339 334 332 333 332 334 335 334 339 340 339 334 335 334 335 336 334 335 338 336 335 338 335 336 337 329 330 332 331 330 332 330 332 334 330 332 333 341 343 347 343 341 342 341 343 344 343 347 348 347 343 344 343 344 345 343 344 346 345 344 346 334 339 341 340 339 341 339 341 343 339 341 342 349 351 353 351 349 350 349 351 352 351 353 354 353 351 352 343 347 349 348 347 349 347 349 351 347 349 350 355 357 362 357 355 356 355 357 358 357 362 363 362 357 358 357 358 360 357 358 359 360 358 359 358 360 361 351 353 355 354 353 355 353 355 357 353 355 356 364 366 369 366 364 365 364 366 367 366 369 370 369 366 367 364 365 368 366 367 368 367 368 365 357 362 364 363 362 364 362 364 366 362 364 365 371 373 386 373 371 372 371 373 374 373 386 387 386 373 374 373 374 375 374 375 376 375 376 377 376 377 378 376 377 379 378 377 379 377 379 380 377 379 383 380 379 383 379 380 381 379 380 382 379 383 384 379 383 385 381 380 382 384 383 385 366 369 371 370 369 371 369 371 373 369 371 372 388 390 397 390 388 389 388 390 391 390 397 398 397 390 391 390 391 392 391 392 393 391 392 394 393 392 394 392 394 395 392 394 396 395 394 396 373 386 388 387 386 388 386 388 390 386 388 389 -1 -1 -1 loop_ _cns_mtf_dihedral.id[1] _cns_mtf_dihedral.id[2] _cns_mtf_dihedral.id[3] _cns_mtf_dihedral.id[4] 1 3 4 5 3 4 5 2 4 5 2 1 5 2 1 3 8 10 11 12 10 11 12 13 6 8 10 18 1 3 6 8 3 6 8 10 20 22 23 24 22 23 24 25 18 20 22 26 8 10 18 20 10 18 20 22 28 30 31 32 30 31 32 33 31 32 33 34 32 33 34 35 33 34 35 36 33 34 35 37 33 34 35 38 26 28 30 39 20 22 26 28 22 26 28 30 41 43 44 45 39 41 43 47 28 30 39 41 30 39 41 43 49 51 52 53 51 52 53 54 52 53 54 55 53 54 55 56 54 55 56 57 54 55 56 58 54 55 56 59 47 49 51 60 41 43 47 49 43 47 49 51 60 62 64 66 49 51 60 62 51 60 62 64 68 70 71 72 70 71 72 74 66 68 70 75 62 64 66 68 64 66 68 70 77 79 82 83 75 77 79 80 68 70 75 77 70 75 77 79 84 86 87 88 86 87 88 89 80 84 86 90 77 79 80 84 79 80 84 86 92 94 95 96 94 95 96 97 95 96 97 98 90 92 94 100 84 86 90 92 86 90 92 94 102 104 105 106 104 105 106 108 100 102 104 109 92 94 100 102 94 100 102 104 111 113 114 115 113 114 115 116 114 115 116 117 115 116 117 119 116 117 119 120 117 119 120 121 117 119 123 124 117 119 120 122 117 119 123 125 109 111 113 126 102 104 109 111 104 109 111 113 126 128 130 131 111 113 126 128 113 126 128 130 133 135 136 137 135 136 137 138 131 133 135 140 128 130 131 133 130 131 133 135 142 144 145 146 140 142 144 148 133 135 140 142 135 140 142 144 148 150 152 154 142 144 148 150 144 148 150 152 156 158 159 161 158 159 161 162 154 156 158 163 150 152 154 156 152 154 156 158 165 167 168 169 167 168 169 166 168 169 166 165 169 166 165 167 163 165 167 170 156 158 163 165 158 163 165 167 172 174 175 176 174 175 176 177 175 176 177 178 176 177 178 180 177 178 180 181 178 180 181 182 178 180 184 185 178 180 181 183 178 180 184 186 170 172 174 187 165 167 170 172 167 170 172 174 189 191 192 193 191 192 193 194 192 193 195 196 187 189 191 198 172 174 187 189 174 187 189 191 200 202 203 204 202 203 204 201 203 204 201 200 204 201 200 202 207 209 210 211 209 210 211 212 205 207 209 217 200 202 205 207 202 205 207 209 219 221 222 223 221 222 223 224 217 219 221 225 207 209 217 219 209 217 219 221 227 229 230 231 229 230 231 232 230 231 232 233 231 232 233 234 232 233 234 235 232 233 234 236 232 233 234 237 225 227 229 238 219 221 225 227 221 225 227 229 240 242 243 244 238 240 242 246 227 229 238 240 229 238 240 242 248 250 251 252 250 251 252 253 251 252 253 254 252 253 254 255 253 254 255 256 253 254 255 257 253 254 255 258 246 248 250 259 240 242 246 248 242 246 248 250 259 261 263 265 248 250 259 261 250 259 261 263 267 269 270 271 269 270 271 273 265 267 269 274 261 263 265 267 263 265 267 269 276 278 281 282 274 276 278 279 267 269 274 276 269 274 276 278 283 285 286 287 285 286 287 288 279 283 285 289 276 278 279 283 278 279 283 285 291 293 294 295 293 294 295 296 294 295 296 297 289 291 293 299 283 285 289 291 285 289 291 293 301 303 304 305 303 304 305 307 299 301 303 308 291 293 299 301 293 299 301 303 310 312 313 314 312 313 314 315 313 314 315 316 314 315 316 318 315 316 318 319 316 318 319 320 316 318 322 323 316 318 319 321 316 318 322 324 308 310 312 325 301 303 308 310 303 308 310 312 325 327 329 330 310 312 325 327 312 325 327 329 332 334 335 336 334 335 336 337 330 332 334 339 327 329 330 332 329 330 332 334 341 343 344 345 339 341 343 347 332 334 339 341 334 339 341 343 347 349 351 353 341 343 347 349 343 347 349 351 355 357 358 360 357 358 360 361 353 355 357 362 349 351 353 355 351 353 355 357 364 366 367 368 366 367 368 365 367 368 365 364 368 365 364 366 362 364 366 369 355 357 362 364 357 362 364 366 371 373 374 375 373 374 375 376 374 375 376 377 375 376 377 379 376 377 379 380 377 379 380 381 377 379 383 384 377 379 380 382 377 379 383 385 369 371 373 386 364 366 369 371 366 369 371 373 388 390 391 392 390 391 392 393 391 392 394 395 386 388 390 397 371 373 386 388 373 386 388 390 -1 -1 -1 -1 loop_ _cns_mtf_improper.id[1] _cns_mtf_improper.id[2] _cns_mtf_improper.id[3] _cns_mtf_improper.id[4] 3 1 6 4 10 8 18 11 12 13 14 11 12 13 15 17 13 15 17 16 15 17 16 14 17 16 14 12 16 14 12 13 14 12 13 15 6 3 8 7 8 6 10 9 22 20 26 23 18 10 20 19 20 18 22 21 30 28 39 31 26 22 28 27 28 26 30 29 43 41 47 44 44 46 45 43 39 30 41 40 41 39 43 42 51 49 60 52 47 43 49 48 49 47 51 50 64 62 66 65 60 51 62 61 62 60 64 63 70 68 75 71 72 74 73 71 66 64 68 67 68 66 70 69 79 77 80 82 75 70 77 76 77 75 79 78 86 84 90 87 80 79 84 81 84 80 86 85 94 92 100 95 97 98 99 96 90 86 92 91 92 90 94 93 104 102 109 105 106 108 107 105 100 94 102 101 102 100 104 103 113 111 126 114 117 116 119 118 119 120 123 117 109 104 111 110 111 109 113 112 126 113 128 127 128 126 130 129 135 133 140 136 136 137 139 135 131 130 133 132 133 131 135 134 144 142 148 145 145 147 146 144 140 135 142 141 142 140 144 143 152 150 154 153 148 144 150 149 150 148 152 151 158 156 163 159 159 161 160 158 154 152 156 155 156 154 158 157 167 165 170 168 163 158 165 164 165 167 166 163 174 172 187 175 178 177 180 179 180 181 184 178 170 167 172 171 172 170 174 173 191 189 198 192 193 194 195 192 195 196 197 193 187 174 189 188 189 187 191 190 202 200 205 203 209 207 217 210 211 212 213 210 211 212 214 216 212 214 216 215 214 216 215 213 216 215 213 211 215 213 211 212 213 211 212 214 205 202 207 206 207 205 209 208 221 219 225 222 217 209 219 218 219 217 221 220 229 227 238 230 225 221 227 226 227 225 229 228 242 240 246 243 243 245 244 242 238 229 240 239 240 238 242 241 250 248 259 251 246 242 248 247 248 246 250 249 263 261 265 264 259 250 261 260 261 259 263 262 269 267 274 270 271 273 272 270 265 263 267 266 267 265 269 268 278 276 279 281 274 269 276 275 276 274 278 277 285 283 289 286 279 278 283 280 283 279 285 284 293 291 299 294 296 297 298 295 289 285 291 290 291 289 293 292 303 301 308 304 305 307 306 304 299 293 301 300 301 299 303 302 312 310 325 313 316 315 318 317 318 319 322 316 308 303 310 309 310 308 312 311 325 312 327 326 327 325 329 328 334 332 339 335 335 336 338 334 330 329 332 331 332 330 334 333 343 341 347 344 344 346 345 343 339 334 341 340 341 339 343 342 351 349 353 352 347 343 349 348 349 347 351 350 357 355 362 358 358 360 359 357 353 351 355 354 355 353 357 356 366 364 369 367 362 357 364 363 364 366 365 362 373 371 386 374 377 376 379 378 379 380 383 377 369 366 371 370 371 369 373 372 390 388 397 391 392 393 394 391 394 395 396 392 386 373 388 387 388 386 390 389 -1 -1 -1 -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.inb -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.iblo 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 loop_ _cns_mtf_group_linked_list.first_atom_id 0 7 19 27 40 48 61 67 76 81 83 91 101 110 127 132 141 149 155 164 171 188 199 206 218 226 239 247 260 266 275 280 282 290 300 309 326 331 340 348 354 363 370 387 -1 end coord REMARK FILENAME="" REMARK Written by O version 5.10.1 REMARK Tue May 23 17:44:44 1995 REMARK DATE:24-May-95 16:21:41 created by user: temple REMARK Model from Axels "residual_1mer_f.pdb" Waters 200x found from REMARK difference map REMARK DATE:11-Jul-95 12:16:31 created by user: paul ATOM 1 N PRO 120 8.454 40.812 31.372 1.00 5.81 ONE ATOM 2 CD PRO 120 7.435 39.976 32.024 1.00 7.12 ONE ATOM 3 CA PRO 120 8.796 40.261 30.053 1.00 6.22 ONE ATOM 4 CB PRO 120 7.805 39.113 29.898 1.00 5.14 ONE ATOM 5 CG PRO 120 7.588 38.668 31.279 1.00 7.80 ONE ATOM 6 C PRO 120 8.556 41.342 28.989 1.00 6.28 ONE ATOM 7 O PRO 120 7.755 42.275 29.200 1.00 5.48 ONE ATOM 8 N PHE 121 9.226 41.205 27.847 1.00 5.84 ONE ATOM 9 H PHE 121 9.798 40.422 27.726 1.00 15.00 ONE ATOM 10 CA PHE 121 9.127 42.196 26.771 1.00 6.04 ONE ATOM 11 CB PHE 121 9.919 41.745 25.532 1.00 6.89 ONE ATOM 12 CG PHE 121 10.085 42.829 24.492 1.00 8.09 ONE ATOM 13 CD1 PHE 121 10.986 43.866 24.690 1.00 9.71 ONE ATOM 14 CD2 PHE 121 9.278 42.857 23.361 1.00 11.11 ONE ATOM 15 CE1 PHE 121 11.082 44.927 23.789 1.00 10.79 ONE ATOM 16 CE2 PHE 121 9.366 43.915 22.450 1.00 12.12 ONE ATOM 17 CZ PHE 121 10.275 44.954 22.675 1.00 11.30 ONE ATOM 18 C PHE 121 7.708 42.603 26.352 1.00 6.43 ONE ATOM 19 O PHE 121 7.433 43.791 26.186 1.00 6.99 ONE ATOM 20 N SER 122 6.814 41.636 26.167 1.00 7.11 ONE ATOM 21 H SER 122 7.062 40.703 26.323 1.00 15.00 ONE ATOM 22 CA SER 122 5.461 41.980 25.739 1.00 7.60 ONE ATOM 23 CB SER 122 4.636 40.726 25.446 1.00 8.10 ONE ATOM 24 OG SER 122 4.408 39.991 26.623 1.00 9.81 ONE ATOM 25 HG SER 122 3.889 39.216 26.403 1.00 15.00 ONE ATOM 26 C SER 122 4.738 42.906 26.722 1.00 7.79 ONE ATOM 27 O SER 122 3.902 43.706 26.313 1.00 7.35 ONE ATOM 28 N LYS 123 5.064 42.801 28.009 1.00 7.78 ONE ATOM 29 H LYS 123 5.736 42.141 28.281 1.00 15.00 ONE ATOM 30 CA LYS 123 4.451 43.652 29.030 1.00 8.51 ONE ATOM 31 CB LYS 123 4.687 43.093 30.429 1.00 11.78 ONE ATOM 32 CG LYS 123 3.985 41.804 30.749 1.00 15.51 ONE ATOM 33 CD LYS 123 2.532 42.047 31.027 1.00 20.49 ONE ATOM 34 CE LYS 123 1.949 40.873 31.783 1.00 23.20 ONE ATOM 35 NZ LYS 123 2.782 40.587 32.995 1.00 25.88 ONE ATOM 36 HZ1 LYS 123 2.767 41.422 33.614 1.00 15.00 ONE ATOM 37 HZ2 LYS 123 3.760 40.340 32.745 1.00 15.00 ONE ATOM 38 HZ3 LYS 123 2.335 39.783 33.485 1.00 15.00 ONE ATOM 39 C LYS 123 5.066 45.034 28.949 1.00 8.69 ONE ATOM 40 O LYS 123 4.392 46.031 29.191 1.00 8.55 ONE ATOM 41 N VAL 124 6.369 45.089 28.667 1.00 8.31 ONE ATOM 42 H VAL 124 6.867 44.258 28.534 1.00 15.00 ONE ATOM 43 CA VAL 124 7.063 46.370 28.531 1.00 9.40 ONE ATOM 44 CB VAL 124 8.592 46.204 28.272 1.00 8.74 ONE ATOM 45 CG1 VAL 124 9.227 47.577 28.088 1.00 8.36 ONE ATOM 46 CG2 VAL 124 9.263 45.471 29.434 1.00 9.76 ONE ATOM 47 C VAL 124 6.455 47.138 27.355 1.00 9.40 ONE ATOM 48 O VAL 124 6.126 48.315 27.473 1.00 9.43 ONE ATOM 49 N LYS 125 6.290 46.453 26.229 1.00 9.90 ONE ATOM 50 H LYS 125 6.548 45.512 26.201 1.00 15.00 ONE ATOM 51 CA LYS 125 5.724 47.055 25.027 1.00 11.22 ONE ATOM 52 CB LYS 125 5.765 46.039 23.881 1.00 13.78 ONE ATOM 53 CG LYS 125 5.454 46.595 22.498 1.00 18.54 ONE ATOM 54 CD LYS 125 5.799 45.561 21.422 1.00 20.95 ONE ATOM 55 CE LYS 125 5.282 45.967 20.042 1.00 23.25 ONE ATOM 56 NZ LYS 125 3.787 46.033 19.993 1.00 25.41 ONE ATOM 57 HZ1 LYS 125 3.434 46.715 20.697 1.00 15.00 ONE ATOM 58 HZ2 LYS 125 3.380 45.095 20.197 1.00 15.00 ONE ATOM 59 HZ3 LYS 125 3.472 46.335 19.048 1.00 15.00 ONE ATOM 60 C LYS 125 4.297 47.556 25.271 1.00 11.01 ONE ATOM 61 O LYS 125 3.940 48.634 24.821 1.00 9.77 ONE ATOM 62 N ALA 126 3.511 46.782 26.023 1.00 11.07 ONE ATOM 63 H ALA 126 3.882 45.946 26.371 1.00 15.00 ONE ATOM 64 CA ALA 126 2.132 47.138 26.363 1.00 11.51 ONE ATOM 65 CB ALA 126 1.437 45.969 27.038 1.00 9.51 ONE ATOM 66 C ALA 126 2.133 48.365 27.277 1.00 11.88 ONE ATOM 67 O ALA 126 1.328 49.275 27.095 1.00 12.45 ONE ATOM 68 N LEU 127 3.046 48.387 28.249 1.00 12.58 ONE ATOM 69 H LEU 127 3.647 47.628 28.336 1.00 15.00 ONE ATOM 70 CA LEU 127 3.172 49.515 29.173 1.00 13.86 ONE ATOM 71 CB LEU 127 4.232 49.219 30.243 1.00 15.01 ONE ATOM 72 CG LEU 127 4.494 50.339 31.267 1.00 15.41 ONE ATOM 73 CD1 LEU 127 3.193 50.721 31.956 1.00 15.20 ONE ATOM 74 CD2 LEU 127 5.527 49.894 32.289 1.00 14.96 ONE ATOM 75 C LEU 127 3.513 50.824 28.435 1.00 14.26 ONE ATOM 76 O LEU 127 2.864 51.852 28.637 1.00 14.51 ONE ATOM 77 N CYS 128 4.528 50.782 27.578 1.00 15.42 ONE ATOM 78 H CYS 128 5.006 49.946 27.445 1.00 15.00 ONE ATOM 79 CA CYS 128 4.936 51.961 26.814 1.00 17.28 ONE ATOM 80 C CYS 128 3.788 52.418 25.914 1.00 19.15 ONE ATOM 81 O CYS 128 3.611 53.612 25.690 1.00 19.33 ONE ATOM 82 CB CYS 128 6.209 51.683 26.004 1.00 16.59 ONE ATOM 83 SG CYS 128 7.708 51.386 27.014 1.00 17.09 ONE ATOM 84 N SER 129 2.973 51.466 25.461 1.00 21.49 ONE ATOM 85 H SER 129 3.157 50.530 25.689 1.00 15.00 ONE ATOM 86 CA SER 129 1.811 51.775 24.628 1.00 23.95 ONE ATOM 87 CB SER 129 1.183 50.496 24.073 1.00 25.62 ONE ATOM 88 OG SER 129 2.107 49.802 23.253 1.00 29.25 ONE ATOM 89 HG SER 129 1.712 49.018 22.869 1.00 15.00 ONE ATOM 90 C SER 129 0.790 52.521 25.483 1.00 24.78 ONE ATOM 91 O SER 129 0.147 53.464 25.013 1.00 25.32 ONE ATOM 92 N GLU 130 0.669 52.111 26.743 1.00 24.82 ONE ATOM 93 H GLU 130 1.236 51.378 27.053 1.00 15.00 ONE ATOM 94 CA GLU 130 -0.244 52.756 27.685 1.00 25.60 ONE ATOM 95 CB GLU 130 -0.289 51.989 29.007 1.00 29.02 ONE ATOM 96 CG GLU 130 -0.988 50.637 28.927 1.00 34.54 ONE ATOM 97 CD GLU 130 -2.496 50.770 28.770 1.00 38.53 ONE ATOM 98 OE1 GLU 130 -3.216 50.511 29.765 1.00 41.04 ONE ATOM 99 OE2 GLU 130 -2.966 51.125 27.657 1.00 40.93 ONE ATOM 100 C GLU 130 0.179 54.200 27.942 1.00 24.30 ONE ATOM 101 O GLU 130 -0.662 55.075 28.120 1.00 24.44 ONE ATOM 102 N LEU 131 1.484 54.446 27.951 1.00 22.18 ONE ATOM 103 H LEU 131 2.114 53.709 27.805 1.00 15.00 ONE ATOM 104 CA LEU 131 2.016 55.785 28.166 1.00 21.22 ONE ATOM 105 CB LEU 131 3.419 55.714 28.770 1.00 22.11 ONE ATOM 106 CG LEU 131 3.660 55.081 30.141 1.00 23.60 ONE ATOM 107 CD1 LEU 131 5.148 55.233 30.494 1.00 23.15 ONE ATOM 108 CD2 LEU 131 2.790 55.753 31.201 1.00 23.73 ONE ATOM 109 C LEU 131 2.098 56.573 26.857 1.00 21.17 ONE ATOM 110 O LEU 131 2.469 57.750 26.865 1.00 20.04 ONE ATOM 111 N ARG 132 1.770 55.910 25.744 1.00 21.28 ONE ATOM 112 H ARG 132 1.485 54.976 25.826 1.00 15.00 ONE ATOM 113 CA ARG 132 1.819 56.499 24.398 1.00 21.36 ONE ATOM 114 CB ARG 132 0.976 57.779 24.303 1.00 24.05 ONE ATOM 115 CG ARG 132 -0.493 57.598 24.657 1.00 27.63 ONE ATOM 116 CD ARG 132 -1.322 58.684 24.001 1.00 31.57 ONE ATOM 117 NE ARG 132 -1.323 58.528 22.541 1.00 36.37 ONE ATOM 118 HE ARG 132 -1.788 57.748 22.170 1.00 15.00 ONE ATOM 119 CZ ARG 132 -0.749 59.367 21.673 1.00 37.64 ONE ATOM 120 NH1 ARG 132 -0.111 60.457 22.096 1.00 37.36 ONE ATOM 121 HH11 ARG 132 -0.055 60.649 23.075 1.00 15.00 ONE ATOM 122 HH12 ARG 132 0.320 61.073 21.433 1.00 15.00 ONE ATOM 123 NH2 ARG 132 -0.795 59.096 20.370 1.00 37.48 ONE ATOM 124 HH21 ARG 132 -1.267 58.274 20.049 1.00 15.00 ONE ATOM 125 HH22 ARG 132 -0.370 59.722 19.716 1.00 15.00 ONE ATOM 126 C ARG 132 3.255 56.783 23.973 1.00 19.96 ONE ATOM 127 O ARG 132 3.550 57.788 23.320 1.00 20.10 ONE ATOM 128 N GLY 133 4.159 55.932 24.435 1.00 18.26 ONE ATOM 129 H GLY 133 3.868 55.268 25.069 1.00 15.00 ONE ATOM 130 CA GLY 133 5.560 56.051 24.084 1.00 16.06 ONE ATOM 131 C GLY 133 5.987 54.775 23.386 1.00 15.73 ONE ATOM 132 O GLY 133 5.157 53.942 23.021 1.00 16.39 ONE ATOM 133 N THR 134 7.293 54.587 23.272 1.00 14.98 ONE ATOM 134 H THR 134 7.901 55.262 23.637 1.00 15.00 ONE ATOM 135 CA THR 134 7.858 53.424 22.613 1.00 14.66 ONE ATOM 136 CB THR 134 8.427 53.876 21.231 1.00 17.65 ONE ATOM 137 OG1 THR 134 7.477 53.570 20.199 1.00 22.34 ONE ATOM 138 HG1 THR 134 7.767 53.893 19.343 1.00 15.00 ONE ATOM 139 CG2 THR 134 9.777 53.256 20.914 1.00 18.80 ONE ATOM 140 C THR 134 8.951 52.842 23.503 1.00 13.68 ONE ATOM 141 O THR 134 9.554 53.573 24.281 1.00 11.93 ONE ATOM 142 N VAL 135 9.182 51.530 23.419 1.00 11.20 ONE ATOM 143 H VAL 135 8.621 50.973 22.838 1.00 15.00 ONE ATOM 144 CA VAL 135 10.252 50.911 24.200 1.00 10.58 ONE ATOM 145 CB VAL 135 10.370 49.377 23.944 1.00 10.60 ONE ATOM 146 CG1 VAL 135 11.485 48.779 24.812 1.00 9.04 ONE ATOM 147 CG2 VAL 135 9.043 48.687 24.250 1.00 10.50 ONE ATOM 148 C VAL 135 11.544 51.617 23.776 1.00 10.91 ONE ATOM 149 O VAL 135 11.819 51.767 22.582 1.00 12.46 ONE ATOM 150 N ALA 136 12.316 52.070 24.755 1.00 9.87 ONE ATOM 151 H ALA 136 12.035 51.921 25.675 1.00 15.00 ONE ATOM 152 CA ALA 136 13.544 52.801 24.493 1.00 9.35 ONE ATOM 153 CB ALA 136 14.315 53.014 25.794 1.00 9.25 ONE ATOM 154 C ALA 136 14.446 52.192 23.426 1.00 9.91 ONE ATOM 155 O ALA 136 14.704 50.987 23.413 1.00 8.43 ONE ATOM 156 N ILE 137 14.942 53.057 22.545 1.00 10.57 ONE ATOM 157 H ILE 137 14.725 53.994 22.660 1.00 15.00 ONE ATOM 158 CA ILE 137 15.825 52.664 21.450 1.00 12.18 ONE ATOM 159 CB ILE 137 15.114 52.767 20.070 1.00 12.59 ONE ATOM 160 CG2 ILE 137 16.136 52.646 18.937 1.00 12.85 ONE ATOM 161 CG1 ILE 137 14.023 51.701 19.936 1.00 12.70 ONE ATOM 162 CD1 ILE 137 13.233 51.786 18.634 1.00 14.28 ONE ATOM 163 C ILE 137 17.014 53.605 21.394 1.00 13.69 ONE ATOM 164 O ILE 137 16.846 54.805 21.211 1.00 14.13 ONE ATOM 165 N PRO 138 18.232 53.078 21.584 1.00 15.14 ONE ATOM 166 CD PRO 138 18.588 51.723 22.039 1.00 15.05 ONE ATOM 167 CA PRO 138 19.416 53.945 21.527 1.00 15.34 ONE ATOM 168 CB PRO 138 20.479 53.140 22.297 1.00 16.59 ONE ATOM 169 CG PRO 138 19.685 52.021 23.012 1.00 16.62 ONE ATOM 170 C PRO 138 19.820 54.129 20.053 1.00 15.15 ONE ATOM 171 O PRO 138 20.156 53.164 19.364 1.00 14.93 ONE ATOM 172 N ARG 139 19.743 55.360 19.568 1.00 15.43 ONE ATOM 173 H ARG 139 19.447 56.039 20.187 1.00 15.00 ONE ATOM 174 CA ARG 139 20.099 55.666 18.186 1.00 16.20 ONE ATOM 175 CB ARG 139 19.203 56.783 17.624 1.00 17.48 ONE ATOM 176 CG ARG 139 17.710 56.453 17.554 1.00 17.76 ONE ATOM 177 CD ARG 139 17.386 55.547 16.384 1.00 18.68 ONE ATOM 178 NE ARG 139 15.977 55.150 16.376 1.00 20.10 ONE ATOM 179 HE ARG 139 15.444 55.324 17.179 1.00 15.00 ONE ATOM 180 CZ ARG 139 15.363 54.571 15.345 1.00 19.64 ONE ATOM 181 NH1 ARG 139 16.021 54.324 14.221 1.00 17.75 ONE ATOM 182 HH11 ARG 139 16.982 54.584 14.138 1.00 15.00 ONE ATOM 183 HH12 ARG 139 15.557 53.889 13.447 1.00 15.00 ONE ATOM 184 NH2 ARG 139 14.093 54.211 15.454 1.00 19.96 ONE ATOM 185 HH21 ARG 139 13.590 54.373 16.301 1.00 15.00 ONE ATOM 186 HH22 ARG 139 13.642 53.773 14.676 1.00 15.00 ONE ATOM 187 C ARG 139 21.558 56.068 18.080 1.00 15.58 ONE ATOM 188 O ARG 139 22.100 56.141 16.987 1.00 16.14 ONE ATOM 189 N ASN 140 22.186 56.342 19.217 1.00 15.62 ONE ATOM 190 H ASN 140 21.679 56.280 20.055 1.00 15.00 ONE ATOM 191 CA ASN 140 23.593 56.718 19.263 1.00 15.27 ONE ATOM 192 CB ASN 140 23.790 58.194 18.880 1.00 15.51 ONE ATOM 193 CG ASN 140 22.864 59.120 19.620 1.00 15.30 ONE ATOM 194 OD1 ASN 140 23.068 59.427 20.791 1.00 15.61 ONE ATOM 195 ND2 ASN 140 21.826 59.571 18.936 1.00 17.28 ONE ATOM 196 HD21 ASN 140 21.703 59.282 18.007 1.00 15.00 ONE ATOM 197 HD22 ASN 140 21.215 60.185 19.392 1.00 15.00 ONE ATOM 198 C ASN 140 24.134 56.450 20.658 1.00 15.97 ONE ATOM 199 O ASN 140 23.370 56.086 21.557 1.00 15.53 ONE ATOM 200 N PRO 1120 11.219 73.032 38.830 1.00 14.36 ONE ATOM 201 CD PRO 1120 11.767 73.971 37.833 1.00 14.88 ONE ATOM 202 CA PRO 1120 10.184 73.694 39.649 1.00 13.70 ONE ATOM 203 CB PRO 1120 10.103 75.101 39.033 1.00 13.82 ONE ATOM 204 CG PRO 1120 11.481 75.322 38.471 1.00 15.87 ONE ATOM 205 C PRO 1120 8.846 72.956 39.501 1.00 12.94 ONE ATOM 206 O PRO 1120 8.619 72.277 38.504 1.00 12.00 ONE ATOM 207 N PHE 1121 7.948 73.119 40.469 1.00 13.03 ONE ATOM 208 H PHE 1121 8.149 73.707 41.226 1.00 15.00 ONE ATOM 209 CA PHE 1121 6.655 72.437 40.429 1.00 13.54 ONE ATOM 210 CB PHE 1121 5.801 72.824 41.647 1.00 13.12 ONE ATOM 211 CG PHE 1121 4.564 71.969 41.822 1.00 13.28 ONE ATOM 212 CD1 PHE 1121 4.673 70.609 42.113 1.00 12.05 ONE ATOM 213 CD2 PHE 1121 3.296 72.520 41.709 1.00 13.06 ONE ATOM 214 CE1 PHE 1121 3.544 69.818 42.289 1.00 10.13 ONE ATOM 215 CE2 PHE 1121 2.160 71.722 41.887 1.00 12.59 ONE ATOM 216 CZ PHE 1121 2.295 70.372 42.179 1.00 11.67 ONE ATOM 217 C PHE 1121 5.847 72.620 39.138 1.00 13.89 ONE ATOM 218 O PHE 1121 5.200 71.681 38.672 1.00 13.37 ONE ATOM 219 N SER 1122 5.883 73.821 38.565 1.00 14.22 ONE ATOM 220 H SER 1122 6.432 74.530 38.954 1.00 15.00 ONE ATOM 221 CA SER 1122 5.144 74.105 37.343 1.00 15.30 ONE ATOM 222 CB SER 1122 5.347 75.563 36.923 1.00 15.94 ONE ATOM 223 OG SER 1122 6.717 75.920 36.976 1.00 18.03 ONE ATOM 224 HG SER 1122 7.090 75.758 37.844 1.00 15.00 ONE ATOM 225 C SER 1122 5.607 73.179 36.235 1.00 15.41 ONE ATOM 226 O SER 1122 4.792 72.607 35.517 1.00 16.05 ONE ATOM 227 N LYS 1123 6.925 73.022 36.129 1.00 16.09 ONE ATOM 228 H LYS 1123 7.503 73.518 36.749 1.00 15.00 ONE ATOM 229 CA LYS 1123 7.535 72.155 35.122 1.00 16.39 ONE ATOM 230 CB LYS 1123 9.049 72.352 35.087 1.00 18.25 ONE ATOM 231 CG LYS 1123 9.473 73.679 34.468 1.00 20.89 ONE ATOM 232 CD LYS 1123 10.992 73.827 34.433 1.00 24.08 ONE ATOM 233 CE LYS 1123 11.418 75.187 33.878 1.00 26.23 ONE ATOM 234 NZ LYS 1123 12.911 75.394 33.898 1.00 27.89 ONE ATOM 235 HZ1 LYS 1123 13.382 74.673 33.314 1.00 15.00 ONE ATOM 236 HZ2 LYS 1123 13.259 75.332 34.878 1.00 15.00 ONE ATOM 237 HZ3 LYS 1123 13.135 76.342 33.526 1.00 15.00 ONE ATOM 238 C LYS 1123 7.180 70.691 35.347 1.00 15.70 ONE ATOM 239 O LYS 1123 6.893 69.977 34.395 1.00 14.89 ONE ATOM 240 N VAL 1124 7.161 70.256 36.608 1.00 15.33 ONE ATOM 241 H VAL 1124 7.378 70.886 37.322 1.00 15.00 ONE ATOM 242 CA VAL 1124 6.807 68.874 36.941 1.00 14.80 ONE ATOM 243 CB VAL 1124 6.944 68.605 38.463 1.00 14.61 ONE ATOM 244 CG1 VAL 1124 6.421 67.205 38.813 1.00 14.50 ONE ATOM 245 CG2 VAL 1124 8.391 68.738 38.888 1.00 15.27 ONE ATOM 246 C VAL 1124 5.360 68.622 36.526 1.00 14.60 ONE ATOM 247 O VAL 1124 5.044 67.621 35.888 1.00 13.60 ONE ATOM 248 N LYS 1125 4.486 69.553 36.891 1.00 15.94 ONE ATOM 249 H LYS 1125 4.813 70.319 37.393 1.00 15.00 ONE ATOM 250 CA LYS 1125 3.071 69.470 36.553 1.00 18.26 ONE ATOM 251 CB LYS 1125 2.324 70.684 37.134 1.00 20.73 ONE ATOM 252 CG LYS 1125 1.035 70.331 37.868 1.00 24.54 ONE ATOM 253 CD LYS 1125 0.528 71.502 38.698 1.00 27.81 ONE ATOM 254 CE LYS 1125 -0.845 71.215 39.316 1.00 30.67 ONE ATOM 255 NZ LYS 1125 -1.937 71.183 38.294 1.00 33.41 ONE ATOM 256 HZ1 LYS 1125 -1.739 70.447 37.587 1.00 15.00 ONE ATOM 257 HZ2 LYS 1125 -1.985 72.106 37.810 1.00 15.00 ONE ATOM 258 HZ3 LYS 1125 -2.854 70.998 38.747 1.00 15.00 ONE ATOM 259 C LYS 1125 2.896 69.414 35.028 1.00 18.12 ONE ATOM 260 O LYS 1125 2.087 68.644 34.509 1.00 18.02 ONE ATOM 261 N ALA 1126 3.681 70.213 34.312 1.00 18.85 ONE ATOM 262 H ALA 1126 4.346 70.760 34.777 1.00 15.00 ONE ATOM 263 CA ALA 1126 3.613 70.239 32.858 1.00 19.06 ONE ATOM 264 CB ALA 1126 4.495 71.358 32.310 1.00 19.83 ONE ATOM 265 C ALA 1126 4.064 68.874 32.334 1.00 19.42 ONE ATOM 266 O ALA 1126 3.372 68.260 31.532 1.00 19.32 ONE ATOM 267 N LEU 1127 5.172 68.368 32.876 1.00 19.65 ONE ATOM 268 H LEU 1127 5.622 68.856 33.585 1.00 15.00 ONE ATOM 269 CA LEU 1127 5.708 67.073 32.479 1.00 20.27 ONE ATOM 270 CB LEU 1127 6.993 66.758 33.253 1.00 20.48 ONE ATOM 271 CG LEU 1127 7.650 65.391 33.002 1.00 21.20 ONE ATOM 272 CD1 LEU 1127 7.830 65.163 31.506 1.00 21.76 ONE ATOM 273 CD2 LEU 1127 8.999 65.324 33.705 1.00 21.35 ONE ATOM 274 C LEU 1127 4.704 65.939 32.654 1.00 20.61 ONE ATOM 275 O LEU 1127 4.480 65.160 31.727 1.00 20.10 ONE ATOM 276 N CYS 1128 4.095 65.837 33.834 1.00 21.72 ONE ATOM 277 H CYS 1128 4.287 66.481 34.542 1.00 15.00 ONE ATOM 278 CA CYS 1128 3.129 64.764 34.071 1.00 22.13 ONE ATOM 279 C CYS 1128 1.873 64.904 33.215 1.00 24.16 ONE ATOM 280 O CYS 1128 1.336 63.906 32.751 1.00 24.29 ONE ATOM 281 CB CYS 1128 2.769 64.634 35.556 1.00 21.74 ONE ATOM 282 SG CYS 1128 4.196 64.340 36.655 1.00 20.92 ONE ATOM 283 N SER 1129 1.418 66.131 32.971 1.00 26.11 ONE ATOM 284 H SER 1129 1.895 66.906 33.337 1.00 15.00 ONE ATOM 285 CA SER 1129 0.223 66.322 32.149 1.00 28.66 ONE ATOM 286 CB SER 1129 -0.307 67.759 32.255 1.00 29.56 ONE ATOM 287 OG SER 1129 0.618 68.691 31.721 1.00 32.99 ONE ATOM 288 HG SER 1129 0.318 69.589 31.871 1.00 15.00 ONE ATOM 289 C SER 1129 0.534 65.971 30.693 1.00 29.25 ONE ATOM 290 O SER 1129 -0.283 65.347 30.006 1.00 28.74 ONE ATOM 291 N GLU 1130 1.733 66.343 30.240 1.00 30.22 ONE ATOM 292 H GLU 1130 2.334 66.806 30.846 1.00 15.00 ONE ATOM 293 CA GLU 1130 2.154 66.041 28.877 1.00 30.55 ONE ATOM 294 CB GLU 1130 3.561 66.566 28.591 1.00 32.00 ONE ATOM 295 CG GLU 1130 3.924 66.469 27.116 1.00 35.83 ONE ATOM 296 CD GLU 1130 5.403 66.654 26.831 1.00 38.00 ONE ATOM 297 OE1 GLU 1130 5.949 65.834 26.060 1.00 39.44 ONE ATOM 298 OE2 GLU 1130 6.016 67.621 27.349 1.00 39.71 ONE ATOM 299 C GLU 1130 2.122 64.528 28.693 1.00 29.82 ONE ATOM 300 O GLU 1130 1.746 64.043 27.632 1.00 31.09 ONE ATOM 301 N LEU 1131 2.480 63.785 29.742 1.00 28.92 ONE ATOM 302 H LEU 1131 2.751 64.225 30.575 1.00 15.00 ONE ATOM 303 CA LEU 1131 2.470 62.320 29.695 1.00 27.58 ONE ATOM 304 CB LEU 1131 3.562 61.733 30.594 1.00 28.03 ONE ATOM 305 CG LEU 1131 5.034 62.017 30.306 1.00 29.26 ONE ATOM 306 CD1 LEU 1131 5.890 61.302 31.325 1.00 29.22 ONE ATOM 307 CD2 LEU 1131 5.391 61.546 28.909 1.00 30.62 ONE ATOM 308 C LEU 1131 1.131 61.723 30.123 1.00 26.88 ONE ATOM 309 O LEU 1131 1.045 60.514 30.330 1.00 25.66 ONE ATOM 310 N ARG 1132 0.100 62.564 30.269 1.00 27.23 ONE ATOM 311 H ARG 1132 0.257 63.504 30.070 1.00 15.00 ONE ATOM 312 CA ARG 1132 -1.247 62.130 30.691 1.00 26.46 ONE ATOM 313 CB ARG 1132 -1.895 61.216 29.643 1.00 28.56 ONE ATOM 314 CG ARG 1132 -2.926 61.916 28.799 1.00 30.35 ONE ATOM 315 CD ARG 1132 -2.312 63.107 28.116 1.00 31.75 ONE ATOM 316 NE ARG 1132 -3.294 64.153 27.869 1.00 32.02 ONE ATOM 317 HE ARG 1132 -4.234 63.967 28.079 1.00 15.00 ONE ATOM 318 CZ ARG 1132 -2.997 65.341 27.356 1.00 33.08 ONE ATOM 319 NH1 ARG 1132 -1.746 65.631 27.027 1.00 34.18 ONE ATOM 320 HH11 ARG 1132 -1.018 64.966 27.197 1.00 15.00 ONE ATOM 321 HH12 ARG 1132 -1.498 66.531 26.671 1.00 15.00 ONE ATOM 322 NH2 ARG 1132 -3.941 66.259 27.222 1.00 33.28 ONE ATOM 323 HH21 ARG 1132 -4.877 66.050 27.500 1.00 15.00 ONE ATOM 324 HH22 ARG 1132 -3.715 67.161 26.861 1.00 15.00 ONE ATOM 325 C ARG 1132 -1.292 61.455 32.058 1.00 25.29 ONE ATOM 326 O ARG 1132 -1.997 60.462 32.261 1.00 24.63 ONE ATOM 327 N GLY 1133 -0.522 62.011 32.986 1.00 24.17 ONE ATOM 328 H GLY 1133 -0.048 62.798 32.716 1.00 15.00 ONE ATOM 329 CA GLY 1133 -0.450 61.497 34.337 1.00 23.54 ONE ATOM 330 C GLY 1133 -0.636 62.621 35.342 1.00 22.91 ONE ATOM 331 O GLY 1133 -0.962 63.753 34.971 1.00 23.01 ONE ATOM 332 N THR 1134 -0.391 62.311 36.612 1.00 22.59 ONE ATOM 333 H THR 1134 -0.098 61.400 36.824 1.00 15.00 ONE ATOM 334 CA THR 1134 -0.533 63.265 37.712 1.00 20.81 ONE ATOM 335 CB THR 1134 -1.713 62.851 38.646 1.00 22.31 ONE ATOM 336 OG1 THR 1134 -2.956 62.979 37.944 1.00 24.56 ONE ATOM 337 HG1 THR 1134 -3.687 62.741 38.512 1.00 15.00 ONE ATOM 338 CG2 THR 1134 -1.754 63.723 39.905 1.00 24.29 ONE ATOM 339 C THR 1134 0.740 63.233 38.541 1.00 18.58 ONE ATOM 340 O THR 1134 1.416 62.208 38.578 1.00 17.32 ONE ATOM 341 N VAL 1135 1.093 64.362 39.162 1.00 15.89 ONE ATOM 342 H VAL 1135 0.552 65.170 39.037 1.00 15.00 ONE ATOM 343 CA VAL 1135 2.264 64.401 40.036 1.00 13.94 ONE ATOM 344 CB VAL 1135 2.483 65.803 40.640 1.00 14.10 ONE ATOM 345 CG1 VAL 1135 3.763 65.824 41.441 1.00 13.51 ONE ATOM 346 CG2 VAL 1135 2.553 66.850 39.522 1.00 14.67 ONE ATOM 347 C VAL 1135 1.955 63.386 41.149 1.00 12.67 ONE ATOM 348 O VAL 1135 0.845 63.362 41.694 1.00 11.16 ONE ATOM 349 N ALA 1136 2.913 62.508 41.418 1.00 10.64 ONE ATOM 350 H ALA 1136 3.748 62.580 40.924 1.00 15.00 ONE ATOM 351 CA ALA 1136 2.770 61.444 42.400 1.00 9.03 ONE ATOM 352 CB ALA 1136 4.108 60.776 42.628 1.00 9.32 ONE ATOM 353 C ALA 1136 2.136 61.813 43.731 1.00 9.56 ONE ATOM 354 O ALA 1136 2.562 62.750 44.409 1.00 7.71 ONE ATOM 355 N ILE 1137 1.163 61.004 44.132 1.00 9.89 ONE ATOM 356 H ILE 1137 0.924 60.242 43.567 1.00 15.00 ONE ATOM 357 CA ILE 1137 0.452 61.208 45.378 1.00 11.67 ONE ATOM 358 CB ILE 1137 -1.009 61.636 45.113 1.00 12.32 ONE ATOM 359 CG2 ILE 1137 -1.833 61.530 46.409 1.00 13.71 ONE ATOM 360 CG1 ILE 1137 -1.043 63.041 44.510 1.00 12.77 ONE ATOM 361 CD1 ILE 1137 -2.421 63.534 44.120 1.00 13.98 ONE ATOM 362 C ILE 1137 0.423 59.938 46.219 1.00 12.58 ONE ATOM 363 O ILE 1137 -0.191 58.942 45.835 1.00 13.74 ONE ATOM 364 N PRO 1138 1.129 59.938 47.356 1.00 13.35 ONE ATOM 365 CD PRO 1138 2.109 60.924 47.849 1.00 13.59 ONE ATOM 366 CA PRO 1138 1.108 58.734 48.191 1.00 14.97 ONE ATOM 367 CB PRO 1138 2.375 58.885 49.027 1.00 13.87 ONE ATOM 368 CG PRO 1138 2.513 60.358 49.174 1.00 13.72 ONE ATOM 369 C PRO 1138 -0.173 58.738 49.049 1.00 15.21 ONE ATOM 370 O PRO 1138 -0.463 59.715 49.744 1.00 15.03 ONE ATOM 371 N ARG 1139 -0.950 57.663 48.975 1.00 15.86 ONE ATOM 372 H ARG 1139 -0.678 56.916 48.402 1.00 15.00 ONE ATOM 373 CA ARG 1139 -2.189 57.583 49.747 1.00 17.37 ONE ATOM 374 CB ARG 1139 -3.391 57.369 48.818 1.00 17.92 ONE ATOM 375 CG ARG 1139 -3.544 58.521 47.823 1.00 18.74 ONE ATOM 376 CD ARG 1139 -4.807 58.466 46.983 1.00 20.46 ONE ATOM 377 NE ARG 1139 -4.788 59.508 45.952 1.00 21.13 ONE ATOM 378 HE ARG 1139 -4.097 59.458 45.258 1.00 15.00 ONE ATOM 379 CZ ARG 1139 -5.631 60.539 45.895 1.00 22.41 ONE ATOM 380 NH1 ARG 1139 -6.582 60.689 46.809 1.00 21.39 ONE ATOM 381 HH11 ARG 1139 -6.671 60.026 47.550 1.00 15.00 ONE ATOM 382 HH12 ARG 1139 -7.210 61.467 46.769 1.00 15.00 ONE ATOM 383 NH2 ARG 1139 -5.530 61.422 44.909 1.00 21.71 ONE ATOM 384 HH21 ARG 1139 -4.823 61.321 44.210 1.00 15.00 ONE ATOM 385 HH22 ARG 1139 -6.163 62.195 44.877 1.00 15.00 ONE ATOM 386 C ARG 1139 -2.142 56.576 50.899 1.00 17.56 ONE ATOM 387 O ARG 1139 -3.165 56.230 51.485 1.00 18.35 ONE ATOM 388 N ASN 1140 -0.942 56.087 51.184 1.00 16.65 ONE ATOM 389 H ASN 1140 -0.181 56.342 50.620 1.00 15.00 ONE ATOM 390 CA ASN 1140 -0.694 55.180 52.293 1.00 17.61 ONE ATOM 391 CB ASN 1140 -1.371 53.809 52.118 1.00 19.29 ONE ATOM 392 CG ASN 1140 -0.983 53.116 50.834 1.00 20.63 ONE ATOM 393 OD1 ASN 1140 0.189 52.874 50.577 1.00 22.14 ONE ATOM 394 ND2 ASN 1140 -1.975 52.776 50.028 1.00 23.25 ONE ATOM 395 HD21 ASN 1140 -2.888 52.996 50.300 1.00 15.00 ONE ATOM 396 HD22 ASN 1140 -1.754 52.324 49.188 1.00 15.00 ONE ATOM 397 C ASN 1140 0.809 55.047 52.471 1.00 17.92 ONE ATOM 398 O ASN 1140 1.580 55.497 51.625 1.00 17.07 ONE END xray reset declare name=fobs type=complex domain=reciprocal end declare name=fpart domain=reciprocal type=complex end declare name=fcalc domain=reciprocal type=complex end declare name=fom domain=reciprocal type=real end declare name=weight domain=reciprocal type=real end declare name=sigma domain=reciprocal type=real end declare name=test domain=reciprocal type=integer end eval ($SG="P2(1)2(1)2(1)" ) @@CNS_XTALLIB:spacegroup.lib (sg=$sg) @@CNS_XRAYLIB:scatter.lib a=65.508 b=72.216 c=45.035 alpha=90 beta=90 gamma=90 nrefl=20000 declare name=map1 domain=real end declare name=map2 domain=real end declare name=map3 domain=real end declare name=map4 domain=real end declare name=mask1 domain=real end declare name=mask2 domain=real end end xray evaluate ($lr=10.) evaluate ($hr=2.8) binresolution $lr $hr mapresolution $hr tselection=( $hr <= d <= $lr and 10000. >= amplitude(fobs)>=0.01 ) generate 10. 2.8 do (fobs=1) ( all ) do (weight=1) ( all ) predict mode=reciprocal to=fcalc selection=( $hr <= d <= $lr and 10000. >= amplitude(fobs)>=0.01 ) atomselection=( not hydrogen ) end do (fcalc=combine(amplitude(fcalc),(phase(fcalc)+gauss($error)))) (10.0 >= d >= 2.8) do (map1=ft(combine(amplitude(fcalc),phase(fcalc)))) (10.0 >= d >= 2.8) end xray mask aver=true to=mask1 sele=(resid 120:140) end end xray write mask from=mask1 output=mask1.dat type=omask end end xray read mask to=mask2 input=mask1.dat type=omask end end xray average manipulate mask=mask2 matrix=( 0.247964 -0.284957 0.925912) (-0.351023 -0.917242 -0.188283) ( 0.902938 -0.278329 -0.327470) transl=(-8.1826 119.2561 52.8108) end end end xray average from=map1 group mask=mask1 matrix=( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) transl=(0 0 0) end group mask=mask2 matrix=( 0.247964 -0.284957 0.925912) (-0.351023 -0.917242 -0.188283) ( 0.902938 -0.278329 -0.327470) transl=(-8.1826 119.2561 52.8108) end ? end end display $av_corr_op_1 display $av_corr_op_2 display $av_corr xray average from=map1 group mask=mask1 matrix=( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) transl=(0 0 0) end group matrix=( 0.247964 -0.284957 0.925912) (-0.351023 -0.917242 -0.188283) ( 0.902938 -0.278329 -0.327470) transl=(-8.1826 119.2561 52.8108) end ? end end display $av_corr_op_1 display $av_corr_op_2 display $av_corr ncs restraints group equivalence (resid 1120:1140) equivalence (resid 120:140) weight-ncs=50.0 sigb-ncs=2.0 end ? end stop