parameter {*Read the parameter file.*} {====>} @CNS_TOPPAR:protein-allhdg.param end {====>} structure data_cns_mtf _cns_mtf.title ; FILENAME="/data/rwgk/test/tmp.mtf" TOPH19.pep -MACRO for protein sequence DATE:18-Nov-98 14:17:42 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 ' ' '1' 'MET' 'CA' 'CT' 0.220000 12.0110 2 ' ' '1' 'MET' 'HA' 'HA' 0.100000 1.00800 3 ' ' '1' 'MET' 'CB' 'CT' -0.200000 12.0110 4 ' ' '1' 'MET' 'HB1' 'HA' 0.100000 1.00800 5 ' ' '1' 'MET' 'HB2' 'HA' 0.100000 1.00800 6 ' ' '1' 'MET' 'CG' 'CT' -0.115000 12.0110 7 ' ' '1' 'MET' 'HG1' 'HA' 0.100000 1.00800 8 ' ' '1' 'MET' 'HG2' 'HA' 0.100000 1.00800 9 ' ' '1' 'MET' 'SD' 'S' -0.170000 32.0600 10 ' ' '1' 'MET' 'CE' 'CT' -0.215000 12.0110 11 ' ' '1' 'MET' 'HE1' 'HA' 0.100000 1.00800 12 ' ' '1' 'MET' 'HE2' 'HA' 0.100000 1.00800 13 ' ' '1' 'MET' 'HE3' 'HA' 0.100000 1.00800 14 ' ' '1' 'MET' 'C' 'C' 0.480000 12.0110 15 ' ' '1' 'MET' 'O' 'O' -0.480000 15.9990 16 ' ' '1' 'MET' 'N' 'NH3' -0.100000 14.0070 17 ' ' '1' 'MET' 'HT1' 'HC' 0.260000 1.00800 18 ' ' '1' 'MET' 'HT2' 'HC' 0.260000 1.00800 19 ' ' '1' 'MET' 'HT3' 'HC' 0.260000 1.00800 20 ' ' '2' 'THR' 'N' 'NH1' -0.360000 14.0070 21 ' ' '2' 'THR' 'HN' 'H' 0.260000 1.00800 22 ' ' '2' 'THR' 'CA' 'CT' 0.000000E+00 12.0110 23 ' ' '2' 'THR' 'HA' 'HA' 0.100000 1.00800 24 ' ' '2' 'THR' 'CB' 'CT' 0.180000 12.0110 25 ' ' '2' 'THR' 'HB' 'HA' 0.100000 1.00800 26 ' ' '2' 'THR' 'OG1' 'OH' -0.680000 15.9990 27 ' ' '2' 'THR' 'HG1' 'H' 0.400000 1.00800 28 ' ' '2' 'THR' 'CG2' 'CT' -0.300000 12.0110 29 ' ' '2' 'THR' 'HG21' 'HA' 0.100000 1.00800 30 ' ' '2' 'THR' 'HG22' 'HA' 0.100000 1.00800 31 ' ' '2' 'THR' 'HG23' 'HA' 0.100000 1.00800 32 ' ' '2' 'THR' 'C' 'C' 0.480000 12.0110 33 ' ' '2' 'THR' 'O' 'O' -0.480000 15.9990 34 ' ' '3' 'TYR' 'N' 'NH1' -0.360000 14.0070 35 ' ' '3' 'TYR' 'HN' 'H' 0.260000 1.00800 36 ' ' '3' 'TYR' 'CA' 'CT' 0.000000E+00 12.0110 37 ' ' '3' 'TYR' 'HA' 'HA' 0.100000 1.00800 38 ' ' '3' 'TYR' 'CB' 'CT' -0.200000 12.0110 39 ' ' '3' 'TYR' 'HB1' 'HA' 0.100000 1.00800 40 ' ' '3' 'TYR' 'HB2' 'HA' 0.100000 1.00800 41 ' ' '3' 'TYR' 'CG' 'CA' 0.000000E+00 12.0110 42 ' ' '3' 'TYR' 'CD1' 'CA' -0.140000 12.0110 43 ' ' '3' 'TYR' 'HD1' 'HA' 0.140000 1.00800 44 ' ' '3' 'TYR' 'CD2' 'CA' -0.140000 12.0110 45 ' ' '3' 'TYR' 'HD2' 'HA' 0.140000 1.00800 46 ' ' '3' 'TYR' 'CE1' 'CA' -0.140000 12.0110 47 ' ' '3' 'TYR' 'HE1' 'HA' 0.140000 1.00800 48 ' ' '3' 'TYR' 'CE2' 'CA' -0.140000 12.0110 49 ' ' '3' 'TYR' 'HE2' 'HA' 0.140000 1.00800 50 ' ' '3' 'TYR' 'CZ' 'C' 0.200000 12.0110 51 ' ' '3' 'TYR' 'OH' 'OH' -0.600000 15.9990 52 ' ' '3' 'TYR' 'HH' 'H' 0.400000 1.00800 53 ' ' '3' 'TYR' 'C' 'C' 0.480000 12.0110 54 ' ' '3' 'TYR' 'O' 'O' -0.480000 15.9990 55 ' ' '4' 'LYS' 'N' 'NH1' -0.360000 14.0070 56 ' ' '4' 'LYS' 'HN' 'H' 0.260000 1.00800 57 ' ' '4' 'LYS' 'CA' 'CT' 0.000000E+00 12.0110 58 ' ' '4' 'LYS' 'HA' 'HA' 0.100000 1.00800 59 ' ' '4' 'LYS' 'CB' 'CT' -0.200000 12.0110 60 ' ' '4' 'LYS' 'HB1' 'HA' 0.100000 1.00800 61 ' ' '4' 'LYS' 'HB2' 'HA' 0.100000 1.00800 62 ' ' '4' 'LYS' 'CG' 'CT' -0.200000 12.0110 63 ' ' '4' 'LYS' 'HG1' 'HA' 0.100000 1.00800 64 ' ' '4' 'LYS' 'HG2' 'HA' 0.100000 1.00800 65 ' ' '4' 'LYS' 'CD' 'CT' -0.200000 12.0110 66 ' ' '4' 'LYS' 'HD1' 'HA' 0.100000 1.00800 67 ' ' '4' 'LYS' 'HD2' 'HA' 0.100000 1.00800 68 ' ' '4' 'LYS' 'CE' 'CT' 0.305000 12.0110 69 ' ' '4' 'LYS' 'HE1' 'HA' 0.100000 1.00800 70 ' ' '4' 'LYS' 'HE2' 'HA' 0.100000 1.00800 71 ' ' '4' 'LYS' 'NZ' 'NH3' -0.810000 14.0070 72 ' ' '4' 'LYS' 'HZ1' 'HC' 0.435000 1.00800 73 ' ' '4' 'LYS' 'HZ2' 'HC' 0.435000 1.00800 74 ' ' '4' 'LYS' 'HZ3' 'HC' 0.435000 1.00800 75 ' ' '4' 'LYS' 'C' 'C' 0.480000 12.0110 76 ' ' '4' 'LYS' 'O' 'O' -0.480000 15.9990 77 ' ' '5' 'LEU' 'N' 'NH1' -0.360000 14.0070 78 ' ' '5' 'LEU' 'HN' 'H' 0.260000 1.00800 79 ' ' '5' 'LEU' 'CA' 'CT' 0.000000E+00 12.0110 80 ' ' '5' 'LEU' 'HA' 'HA' 0.100000 1.00800 81 ' ' '5' 'LEU' 'CB' 'CT' -0.200000 12.0110 82 ' ' '5' 'LEU' 'HB1' 'HA' 0.100000 1.00800 83 ' ' '5' 'LEU' 'HB2' 'HA' 0.100000 1.00800 84 ' ' '5' 'LEU' 'CG' 'CT' -0.100000 12.0110 85 ' ' '5' 'LEU' 'HG' 'HA' 0.100000 1.00800 86 ' ' '5' 'LEU' 'CD1' 'CT' -0.300000 12.0110 87 ' ' '5' 'LEU' 'HD11' 'HA' 0.100000 1.00800 88 ' ' '5' 'LEU' 'HD12' 'HA' 0.100000 1.00800 89 ' ' '5' 'LEU' 'HD13' 'HA' 0.100000 1.00800 90 ' ' '5' 'LEU' 'CD2' 'CT' -0.300000 12.0110 91 ' ' '5' 'LEU' 'HD21' 'HA' 0.100000 1.00800 92 ' ' '5' 'LEU' 'HD22' 'HA' 0.100000 1.00800 93 ' ' '5' 'LEU' 'HD23' 'HA' 0.100000 1.00800 94 ' ' '5' 'LEU' 'C' 'C' 0.480000 12.0110 95 ' ' '5' 'LEU' 'O' 'O' -0.480000 15.9990 96 ' ' '6' 'ILE' 'N' 'NH1' -0.360000 14.0070 97 ' ' '6' 'ILE' 'HN' 'H' 0.260000 1.00800 98 ' ' '6' 'ILE' 'CA' 'CT' 0.000000E+00 12.0110 99 ' ' '6' 'ILE' 'HA' 'HA' 0.100000 1.00800 100 ' ' '6' 'ILE' 'CB' 'CT' -0.100000 12.0110 101 ' ' '6' 'ILE' 'HB' 'HA' 0.100000 1.00800 102 ' ' '6' 'ILE' 'CG1' 'CT' -0.200000 12.0110 103 ' ' '6' 'ILE' 'HG11' 'HA' 0.100000 1.00800 104 ' ' '6' 'ILE' 'HG12' 'HA' 0.100000 1.00800 105 ' ' '6' 'ILE' 'CG2' 'CT' -0.300000 12.0110 106 ' ' '6' 'ILE' 'HG21' 'HA' 0.100000 1.00800 107 ' ' '6' 'ILE' 'HG22' 'HA' 0.100000 1.00800 108 ' ' '6' 'ILE' 'HG23' 'HA' 0.100000 1.00800 109 ' ' '6' 'ILE' 'CD1' 'CT' -0.300000 12.0110 110 ' ' '6' 'ILE' 'HD11' 'HA' 0.100000 1.00800 111 ' ' '6' 'ILE' 'HD12' 'HA' 0.100000 1.00800 112 ' ' '6' 'ILE' 'HD13' 'HA' 0.100000 1.00800 113 ' ' '6' 'ILE' 'C' 'C' 0.480000 12.0110 114 ' ' '6' 'ILE' 'O' 'O' -0.480000 15.9990 115 ' ' '7' 'LEU' 'N' 'NH1' -0.360000 14.0070 116 ' ' '7' 'LEU' 'HN' 'H' 0.260000 1.00800 117 ' ' '7' 'LEU' 'CA' 'CT' 0.000000E+00 12.0110 118 ' ' '7' 'LEU' 'HA' 'HA' 0.100000 1.00800 119 ' ' '7' 'LEU' 'CB' 'CT' -0.200000 12.0110 120 ' ' '7' 'LEU' 'HB1' 'HA' 0.100000 1.00800 121 ' ' '7' 'LEU' 'HB2' 'HA' 0.100000 1.00800 122 ' ' '7' 'LEU' 'CG' 'CT' -0.100000 12.0110 123 ' ' '7' 'LEU' 'HG' 'HA' 0.100000 1.00800 124 ' ' '7' 'LEU' 'CD1' 'CT' -0.300000 12.0110 125 ' ' '7' 'LEU' 'HD11' 'HA' 0.100000 1.00800 126 ' ' '7' 'LEU' 'HD12' 'HA' 0.100000 1.00800 127 ' ' '7' 'LEU' 'HD13' 'HA' 0.100000 1.00800 128 ' ' '7' 'LEU' 'CD2' 'CT' -0.300000 12.0110 129 ' ' '7' 'LEU' 'HD21' 'HA' 0.100000 1.00800 130 ' ' '7' 'LEU' 'HD22' 'HA' 0.100000 1.00800 131 ' ' '7' 'LEU' 'HD23' 'HA' 0.100000 1.00800 132 ' ' '7' 'LEU' 'C' 'C' 0.480000 12.0110 133 ' ' '7' 'LEU' 'O' 'O' -0.480000 15.9990 134 ' ' '8' 'ASN' 'N' 'NH1' -0.360000 14.0070 135 ' ' '8' 'ASN' 'HN' 'H' 0.260000 1.00800 136 ' ' '8' 'ASN' 'CA' 'CT' 0.000000E+00 12.0110 137 ' ' '8' 'ASN' 'HA' 'HA' 0.100000 1.00800 138 ' ' '8' 'ASN' 'CB' 'CT' -0.200000 12.0110 139 ' ' '8' 'ASN' 'HB1' 'HA' 0.100000 1.00800 140 ' ' '8' 'ASN' 'HB2' 'HA' 0.100000 1.00800 141 ' ' '8' 'ASN' 'CG' 'C' 0.480000 12.0110 142 ' ' '8' 'ASN' 'OD1' 'O' -0.480000 15.9990 143 ' ' '8' 'ASN' 'ND2' 'NH2' -0.520000 14.0070 144 ' ' '8' 'ASN' 'HD21' 'H' 0.260000 1.00800 145 ' ' '8' 'ASN' 'HD22' 'H' 0.260000 1.00800 146 ' ' '8' 'ASN' 'C' 'C' 0.480000 12.0110 147 ' ' '8' 'ASN' 'O' 'O' -0.480000 15.9990 148 ' ' '9' 'GLY' 'N' 'NH1' -0.360000 14.0070 149 ' ' '9' 'GLY' 'HN' 'H' 0.260000 1.00800 150 ' ' '9' 'GLY' 'CA' 'CT' -0.100000 12.0110 151 ' ' '9' 'GLY' 'HA1' 'HA' 0.100000 1.00800 152 ' ' '9' 'GLY' 'HA2' 'HA' 0.100000 1.00800 153 ' ' '9' 'GLY' 'C' 'C' 0.480000 12.0110 154 ' ' '9' 'GLY' 'O' 'O' -0.480000 15.9990 155 ' ' '10' 'LYS' 'N' 'NH1' -0.360000 14.0070 156 ' ' '10' 'LYS' 'HN' 'H' 0.260000 1.00800 157 ' ' '10' 'LYS' 'CA' 'CT' 0.000000E+00 12.0110 158 ' ' '10' 'LYS' 'HA' 'HA' 0.100000 1.00800 159 ' ' '10' 'LYS' 'CB' 'CT' -0.200000 12.0110 160 ' ' '10' 'LYS' 'HB1' 'HA' 0.100000 1.00800 161 ' ' '10' 'LYS' 'HB2' 'HA' 0.100000 1.00800 162 ' ' '10' 'LYS' 'CG' 'CT' -0.200000 12.0110 163 ' ' '10' 'LYS' 'HG1' 'HA' 0.100000 1.00800 164 ' ' '10' 'LYS' 'HG2' 'HA' 0.100000 1.00800 165 ' ' '10' 'LYS' 'CD' 'CT' -0.200000 12.0110 166 ' ' '10' 'LYS' 'HD1' 'HA' 0.100000 1.00800 167 ' ' '10' 'LYS' 'HD2' 'HA' 0.100000 1.00800 168 ' ' '10' 'LYS' 'CE' 'CT' 0.305000 12.0110 169 ' ' '10' 'LYS' 'HE1' 'HA' 0.100000 1.00800 170 ' ' '10' 'LYS' 'HE2' 'HA' 0.100000 1.00800 171 ' ' '10' 'LYS' 'NZ' 'NH3' -0.810000 14.0070 172 ' ' '10' 'LYS' 'HZ1' 'HC' 0.435000 1.00800 173 ' ' '10' 'LYS' 'HZ2' 'HC' 0.435000 1.00800 174 ' ' '10' 'LYS' 'HZ3' 'HC' 0.435000 1.00800 175 ' ' '10' 'LYS' 'C' 'C' 0.480000 12.0110 176 ' ' '10' 'LYS' 'O' 'O' -0.480000 15.9990 177 ' ' '11' 'THR' 'N' 'NH1' -0.360000 14.0070 178 ' ' '11' 'THR' 'HN' 'H' 0.260000 1.00800 179 ' ' '11' 'THR' 'CA' 'CT' 0.000000E+00 12.0110 180 ' ' '11' 'THR' 'HA' 'HA' 0.100000 1.00800 181 ' ' '11' 'THR' 'CB' 'CT' 0.180000 12.0110 182 ' ' '11' 'THR' 'HB' 'HA' 0.100000 1.00800 183 ' ' '11' 'THR' 'OG1' 'OH' -0.680000 15.9990 184 ' ' '11' 'THR' 'HG1' 'H' 0.400000 1.00800 185 ' ' '11' 'THR' 'CG2' 'CT' -0.300000 12.0110 186 ' ' '11' 'THR' 'HG21' 'HA' 0.100000 1.00800 187 ' ' '11' 'THR' 'HG22' 'HA' 0.100000 1.00800 188 ' ' '11' 'THR' 'HG23' 'HA' 0.100000 1.00800 189 ' ' '11' 'THR' 'C' 'C' 0.480000 12.0110 190 ' ' '11' 'THR' 'O' 'O' -0.480000 15.9990 191 ' ' '12' 'LEU' 'N' 'NH1' -0.360000 14.0070 192 ' ' '12' 'LEU' 'HN' 'H' 0.260000 1.00800 193 ' ' '12' 'LEU' 'CA' 'CT' 0.000000E+00 12.0110 194 ' ' '12' 'LEU' 'HA' 'HA' 0.100000 1.00800 195 ' ' '12' 'LEU' 'CB' 'CT' -0.200000 12.0110 196 ' ' '12' 'LEU' 'HB1' 'HA' 0.100000 1.00800 197 ' ' '12' 'LEU' 'HB2' 'HA' 0.100000 1.00800 198 ' ' '12' 'LEU' 'CG' 'CT' -0.100000 12.0110 199 ' ' '12' 'LEU' 'HG' 'HA' 0.100000 1.00800 200 ' ' '12' 'LEU' 'CD1' 'CT' -0.300000 12.0110 201 ' ' '12' 'LEU' 'HD11' 'HA' 0.100000 1.00800 202 ' ' '12' 'LEU' 'HD12' 'HA' 0.100000 1.00800 203 ' ' '12' 'LEU' 'HD13' 'HA' 0.100000 1.00800 204 ' ' '12' 'LEU' 'CD2' 'CT' -0.300000 12.0110 205 ' ' '12' 'LEU' 'HD21' 'HA' 0.100000 1.00800 206 ' ' '12' 'LEU' 'HD22' 'HA' 0.100000 1.00800 207 ' ' '12' 'LEU' 'HD23' 'HA' 0.100000 1.00800 208 ' ' '12' 'LEU' 'C' 'C' 0.480000 12.0110 209 ' ' '12' 'LEU' 'O' 'O' -0.480000 15.9990 210 ' ' '13' 'LYS' 'N' 'NH1' -0.360000 14.0070 211 ' ' '13' 'LYS' 'HN' 'H' 0.260000 1.00800 212 ' ' '13' 'LYS' 'CA' 'CT' 0.000000E+00 12.0110 213 ' ' '13' 'LYS' 'HA' 'HA' 0.100000 1.00800 214 ' ' '13' 'LYS' 'CB' 'CT' -0.200000 12.0110 215 ' ' '13' 'LYS' 'HB1' 'HA' 0.100000 1.00800 216 ' ' '13' 'LYS' 'HB2' 'HA' 0.100000 1.00800 217 ' ' '13' 'LYS' 'CG' 'CT' -0.200000 12.0110 218 ' ' '13' 'LYS' 'HG1' 'HA' 0.100000 1.00800 219 ' ' '13' 'LYS' 'HG2' 'HA' 0.100000 1.00800 220 ' ' '13' 'LYS' 'CD' 'CT' -0.200000 12.0110 221 ' ' '13' 'LYS' 'HD1' 'HA' 0.100000 1.00800 222 ' ' '13' 'LYS' 'HD2' 'HA' 0.100000 1.00800 223 ' ' '13' 'LYS' 'CE' 'CT' 0.305000 12.0110 224 ' ' '13' 'LYS' 'HE1' 'HA' 0.100000 1.00800 225 ' ' '13' 'LYS' 'HE2' 'HA' 0.100000 1.00800 226 ' ' '13' 'LYS' 'NZ' 'NH3' -0.810000 14.0070 227 ' ' '13' 'LYS' 'HZ1' 'HC' 0.435000 1.00800 228 ' ' '13' 'LYS' 'HZ2' 'HC' 0.435000 1.00800 229 ' ' '13' 'LYS' 'HZ3' 'HC' 0.435000 1.00800 230 ' ' '13' 'LYS' 'C' 'C' 0.480000 12.0110 231 ' ' '13' 'LYS' 'O' 'O' -0.480000 15.9990 232 ' ' '14' 'GLY' 'N' 'NH1' -0.360000 14.0070 233 ' ' '14' 'GLY' 'HN' 'H' 0.260000 1.00800 234 ' ' '14' 'GLY' 'CA' 'CT' -0.100000 12.0110 235 ' ' '14' 'GLY' 'HA1' 'HA' 0.100000 1.00800 236 ' ' '14' 'GLY' 'HA2' 'HA' 0.100000 1.00800 237 ' ' '14' 'GLY' 'C' 'C' 0.480000 12.0110 238 ' ' '14' 'GLY' 'O' 'O' -0.480000 15.9990 239 ' ' '15' 'GLU' 'N' 'NH1' -0.360000 14.0070 240 ' ' '15' 'GLU' 'HN' 'H' 0.260000 1.00800 241 ' ' '15' 'GLU' 'CA' 'CT' 0.000000E+00 12.0110 242 ' ' '15' 'GLU' 'HA' 'HA' 0.100000 1.00800 243 ' ' '15' 'GLU' 'CB' 'CT' -0.200000 12.0110 244 ' ' '15' 'GLU' 'HB1' 'HA' 0.100000 1.00800 245 ' ' '15' 'GLU' 'HB2' 'HA' 0.100000 1.00800 246 ' ' '15' 'GLU' 'CG' 'CT' -0.450000 12.0110 247 ' ' '15' 'GLU' 'HG1' 'HA' 0.100000 1.00800 248 ' ' '15' 'GLU' 'HG2' 'HA' 0.100000 1.00800 249 ' ' '15' 'GLU' 'CD' 'C' 0.490000 12.0110 250 ' ' '15' 'GLU' 'OE1' 'OC' -0.620000 15.9990 251 ' ' '15' 'GLU' 'OE2' 'OC' -0.620000 15.9990 252 ' ' '15' 'GLU' 'C' 'C' 0.480000 12.0110 253 ' ' '15' 'GLU' 'O' 'O' -0.480000 15.9990 254 ' ' '16' 'THR' 'N' 'NH1' -0.360000 14.0070 255 ' ' '16' 'THR' 'HN' 'H' 0.260000 1.00800 256 ' ' '16' 'THR' 'CA' 'CT' 0.000000E+00 12.0110 257 ' ' '16' 'THR' 'HA' 'HA' 0.100000 1.00800 258 ' ' '16' 'THR' 'CB' 'CT' 0.180000 12.0110 259 ' ' '16' 'THR' 'HB' 'HA' 0.100000 1.00800 260 ' ' '16' 'THR' 'OG1' 'OH' -0.680000 15.9990 261 ' ' '16' 'THR' 'HG1' 'H' 0.400000 1.00800 262 ' ' '16' 'THR' 'CG2' 'CT' -0.300000 12.0110 263 ' ' '16' 'THR' 'HG21' 'HA' 0.100000 1.00800 264 ' ' '16' 'THR' 'HG22' 'HA' 0.100000 1.00800 265 ' ' '16' 'THR' 'HG23' 'HA' 0.100000 1.00800 266 ' ' '16' 'THR' 'C' 'C' 0.480000 12.0110 267 ' ' '16' 'THR' 'O' 'O' -0.480000 15.9990 268 ' ' '17' 'THR' 'N' 'NH1' -0.360000 14.0070 269 ' ' '17' 'THR' 'HN' 'H' 0.260000 1.00800 270 ' ' '17' 'THR' 'CA' 'CT' 0.000000E+00 12.0110 271 ' ' '17' 'THR' 'HA' 'HA' 0.100000 1.00800 272 ' ' '17' 'THR' 'CB' 'CT' 0.180000 12.0110 273 ' ' '17' 'THR' 'HB' 'HA' 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'55' 'THR' 'CA' 'CT' 0.000000E+00 12.0110 829 ' ' '55' 'THR' 'HA' 'HA' 0.100000 1.00800 830 ' ' '55' 'THR' 'CB' 'CT' 0.180000 12.0110 831 ' ' '55' 'THR' 'HB' 'HA' 0.100000 1.00800 832 ' ' '55' 'THR' 'OG1' 'OH' -0.680000 15.9990 833 ' ' '55' 'THR' 'HG1' 'H' 0.400000 1.00800 834 ' ' '55' 'THR' 'CG2' 'CT' -0.300000 12.0110 835 ' ' '55' 'THR' 'HG21' 'HA' 0.100000 1.00800 836 ' ' '55' 'THR' 'HG22' 'HA' 0.100000 1.00800 837 ' ' '55' 'THR' 'HG23' 'HA' 0.100000 1.00800 838 ' ' '55' 'THR' 'C' 'C' 0.480000 12.0110 839 ' ' '55' 'THR' 'O' 'O' -0.480000 15.9990 840 ' ' '56' 'GLU' 'N' 'NH1' -0.360000 14.0070 841 ' ' '56' 'GLU' 'HN' 'H' 0.260000 1.00800 842 ' ' '56' 'GLU' 'CA' 'CT' 0.000000E+00 12.0110 843 ' ' '56' 'GLU' 'HA' 'HA' 0.100000 1.00800 844 ' ' '56' 'GLU' 'CB' 'CT' -0.200000 12.0110 845 ' ' '56' 'GLU' 'HB1' 'HA' 0.100000 1.00800 846 ' ' '56' 'GLU' 'HB2' 'HA' 0.100000 1.00800 847 ' ' '56' 'GLU' 'CG' 'CT' -0.450000 12.0110 848 ' ' '56' 'GLU' 'HG1' 'HA' 0.100000 1.00800 849 ' ' '56' 'GLU' 'HG2' 'HA' 0.100000 1.00800 850 ' ' '56' 'GLU' 'CD' 'C' 0.490000 12.0110 851 ' ' '56' 'GLU' 'OE1' 'OC' -0.620000 15.9990 852 ' ' '56' 'GLU' 'OE2' 'OC' -0.620000 15.9990 853 ' ' '56' 'GLU' 'C' 'C' 0.140000 12.0110 854 ' ' '56' 'GLU' 'OT1' 'OC' -0.570000 15.9990 855 ' ' '56' 'GLU' 'OT2' 'OC' -0.570000 15.9990 -1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 loop_ _cns_mtf_bond.id[1] _cns_mtf_bond.id[2] 16 1 1 2 1 3 3 4 3 5 3 6 6 7 6 8 6 9 9 10 10 11 10 12 10 13 1 14 14 15 17 16 18 16 19 16 20 21 20 22 22 23 22 24 24 25 24 26 26 27 24 28 28 29 28 30 28 31 22 32 32 33 14 20 34 35 34 36 36 37 36 38 38 39 38 40 38 41 41 42 42 43 41 44 44 45 42 46 46 47 44 48 48 49 46 50 48 50 50 51 51 52 36 53 53 54 32 34 55 56 55 57 57 58 57 59 59 60 59 61 59 62 62 63 62 64 62 65 65 66 65 67 65 68 68 69 68 70 68 71 71 72 71 73 71 74 57 75 75 76 53 55 77 78 77 79 79 80 79 81 81 82 81 83 81 84 84 85 84 86 86 87 86 88 86 89 84 90 90 91 90 92 90 93 79 94 94 95 75 77 96 97 96 98 98 99 98 100 100 101 100 102 102 103 102 104 100 105 105 106 105 107 105 108 102 109 109 110 109 111 109 112 98 113 113 114 94 96 115 116 115 117 117 118 117 119 119 120 119 121 119 122 122 123 122 124 124 125 124 126 124 127 122 128 128 129 128 130 128 131 117 132 132 133 113 115 134 135 134 136 136 137 136 138 138 139 138 140 138 141 141 142 141 143 143 144 143 145 136 146 146 147 132 134 148 149 148 150 150 151 150 152 150 153 153 154 146 148 155 156 155 157 157 158 157 159 159 160 159 161 159 162 162 163 162 164 162 165 165 166 165 167 165 168 168 169 168 170 168 171 171 172 171 173 171 174 157 175 175 176 153 155 177 178 177 179 179 180 179 181 181 182 181 183 183 184 181 185 185 186 185 187 185 188 179 189 189 190 175 177 191 192 191 193 193 194 193 195 195 196 195 197 195 198 198 199 198 200 200 201 200 202 200 203 198 204 204 205 204 206 204 207 193 208 208 209 189 191 210 211 210 212 212 213 212 214 214 215 214 216 214 217 217 218 217 219 217 220 220 221 220 222 220 223 223 224 223 225 223 226 226 227 226 228 226 229 212 230 230 231 208 210 232 233 232 234 234 235 234 236 234 237 237 238 230 232 239 240 239 241 241 242 241 243 243 244 243 245 243 246 246 247 246 248 246 249 249 250 249 251 241 252 252 253 237 239 254 255 254 256 256 257 256 258 258 259 258 260 260 261 258 262 262 263 262 264 262 265 256 266 266 267 252 254 268 269 268 270 270 271 270 272 272 273 272 274 274 275 272 276 276 277 276 278 276 279 270 280 280 281 266 268 282 283 282 284 284 285 284 286 286 287 286 288 288 289 286 290 290 291 290 292 290 293 284 294 294 295 280 282 296 297 296 298 298 299 298 300 300 301 300 302 300 303 303 304 303 305 303 306 306 307 306 308 298 309 309 310 294 296 311 312 311 313 313 314 313 315 315 316 315 317 315 318 313 319 319 320 309 311 321 322 321 323 323 324 323 325 325 326 325 327 327 328 327 329 327 330 325 331 331 332 331 333 331 334 323 335 335 336 319 321 337 338 337 339 339 340 339 341 341 342 341 343 341 344 344 345 344 346 339 347 347 348 335 337 349 350 349 351 351 352 351 353 353 354 353 355 353 356 351 357 357 358 347 349 359 360 359 361 361 362 361 363 363 364 363 365 363 366 361 367 367 368 357 359 369 370 369 371 371 372 371 373 373 374 373 375 375 376 373 377 377 378 377 379 377 380 371 381 381 382 367 369 383 384 383 385 385 386 385 387 387 388 387 389 387 390 385 391 391 392 381 383 393 394 393 395 395 396 395 397 397 398 397 399 397 400 400 401 400 402 400 403 403 404 403 405 395 406 406 407 391 393 408 409 408 410 410 411 410 412 412 413 412 414 412 415 415 416 415 417 415 418 418 419 418 420 418 421 421 422 421 423 421 424 424 425 424 426 424 427 410 428 428 429 406 408 430 431 430 432 432 433 432 434 434 435 434 436 436 437 436 438 436 439 434 440 440 441 440 442 440 443 432 444 444 445 428 430 446 447 446 448 448 449 448 450 450 451 450 452 450 453 453 454 454 455 453 456 456 457 454 458 458 459 456 460 460 461 458 462 462 463 460 462 448 464 464 465 444 446 466 467 466 468 468 469 468 470 470 471 470 472 470 473 473 474 473 475 473 476 476 477 476 478 476 479 479 480 479 481 479 482 482 483 482 484 482 485 468 486 486 487 464 466 488 489 488 490 490 491 490 492 492 493 492 494 492 495 495 496 495 497 495 498 498 499 498 500 500 501 500 502 490 503 503 504 486 488 505 506 505 507 507 508 507 509 509 510 509 511 509 512 512 513 513 514 512 515 515 516 513 517 517 518 515 519 519 520 517 521 519 521 521 522 522 523 507 524 524 525 503 505 526 527 526 528 528 529 528 530 530 531 530 532 530 533 528 534 534 535 524 526 536 537 536 538 538 539 538 540 540 541 540 542 540 543 543 544 543 545 545 546 545 547 538 548 548 549 534 536 550 551 550 552 552 553 552 554 554 555 554 556 554 557 557 558 557 559 552 560 560 561 548 550 562 563 562 564 564 565 564 566 566 567 566 568 566 569 569 570 569 571 571 572 571 573 564 574 574 575 560 562 576 577 576 578 578 579 578 580 578 581 581 582 574 576 583 584 583 585 585 586 585 587 587 588 587 589 589 590 589 591 589 592 587 593 593 594 593 595 593 596 585 597 597 598 581 583 599 600 599 601 601 602 601 603 603 604 603 605 603 606 606 607 606 608 601 609 609 610 597 599 611 612 611 613 613 614 613 615 613 616 616 617 609 611 618 619 618 620 620 621 620 622 622 623 622 624 622 625 625 626 625 627 625 628 628 629 628 630 620 631 631 632 616 618 633 634 633 635 635 636 635 637 637 638 637 639 637 640 640 641 641 642 640 643 641 644 644 645 644 646 643 646 643 647 647 648 646 649 649 650 647 651 651 652 649 653 653 654 651 653 635 655 655 656 631 633 657 658 657 659 659 660 659 661 661 662 661 663 663 664 661 665 665 666 665 667 665 668 659 669 669 670 655 657 671 672 671 673 673 674 673 675 675 676 675 677 675 678 678 679 679 680 678 681 681 682 679 683 683 684 681 685 685 686 683 687 685 687 687 688 688 689 673 690 690 691 669 671 692 693 692 694 694 695 694 696 696 697 696 698 696 699 699 700 699 701 694 702 702 703 690 692 704 705 704 706 706 707 706 708 708 709 708 710 708 711 711 712 711 713 706 714 714 715 702 704 716 717 716 718 718 719 718 720 720 721 720 722 720 723 718 724 724 725 714 716 726 727 726 728 728 729 728 730 730 731 730 732 732 733 730 734 734 735 734 736 734 737 728 738 738 739 724 726 740 741 740 742 742 743 742 744 744 745 744 746 744 747 747 748 747 749 747 750 750 751 750 752 750 753 753 754 753 755 753 756 756 757 756 758 756 759 742 760 760 761 738 740 762 763 762 764 764 765 764 766 766 767 766 768 768 769 766 770 770 771 770 772 770 773 764 774 774 775 760 762 776 777 776 778 778 779 778 780 780 781 780 782 780 783 783 784 784 785 783 786 786 787 784 788 788 789 786 790 790 791 788 792 792 793 790 792 778 794 794 795 774 776 796 797 796 798 798 799 798 800 800 801 800 802 802 803 800 804 804 805 804 806 804 807 798 808 808 809 794 796 810 811 810 812 812 813 812 814 814 815 814 816 816 817 816 818 816 819 814 820 820 821 820 822 820 823 812 824 824 825 808 810 826 827 826 828 828 829 828 830 830 831 830 832 832 833 830 834 834 835 834 836 834 837 828 838 838 839 824 826 840 841 840 842 842 843 842 844 844 845 844 846 844 847 847 848 847 849 847 850 850 851 850 852 842 853 838 840 853 854 853 855 -1 -1 loop_ _cns_mtf_angle.id[1] _cns_mtf_angle.id[2] _cns_mtf_angle.id[3] 16 1 2 16 1 3 16 1 14 2 1 3 2 1 14 1 3 4 1 3 5 1 3 6 3 1 14 4 3 5 4 3 6 5 3 6 3 6 7 3 6 8 3 6 9 7 6 8 7 6 9 8 6 9 6 9 10 9 10 11 9 10 12 9 10 13 11 10 12 11 10 13 12 10 13 1 14 15 17 16 18 18 16 19 18 16 1 17 16 19 17 16 1 19 16 1 21 20 22 20 22 23 20 22 24 20 22 32 23 22 24 23 22 32 22 24 25 22 24 26 22 24 28 24 22 32 25 24 26 25 24 28 24 26 27 26 24 28 24 28 29 24 28 30 24 28 31 29 28 30 29 28 31 30 28 31 22 32 33 1 14 20 15 14 20 14 20 22 14 20 21 35 34 36 34 36 37 34 36 38 34 36 53 37 36 38 37 36 53 36 38 39 36 38 40 36 38 41 38 36 53 39 38 40 39 38 41 40 38 41 38 41 42 38 41 44 41 42 43 42 41 44 41 42 46 43 42 46 41 44 45 41 44 48 45 44 48 42 46 47 42 46 50 47 46 50 44 48 49 44 48 50 49 48 50 46 50 48 46 50 51 48 50 51 50 51 52 36 53 54 22 32 34 33 32 34 32 34 36 32 34 35 56 55 57 55 57 58 55 57 59 55 57 75 58 57 59 58 57 75 57 59 60 57 59 61 57 59 62 59 57 75 60 59 61 60 59 62 61 59 62 59 62 63 59 62 64 59 62 65 63 62 64 63 62 65 64 62 65 62 65 66 62 65 67 62 65 68 66 65 67 66 65 68 67 65 68 65 68 69 65 68 70 65 68 71 69 68 70 69 68 71 70 68 71 68 71 72 68 71 73 68 71 74 72 71 73 72 71 74 73 71 74 57 75 76 36 53 55 54 53 55 53 55 57 53 55 56 78 77 79 77 79 80 77 79 81 77 79 94 80 79 81 80 79 94 79 81 82 79 81 83 79 81 84 81 79 94 82 81 83 82 81 84 83 81 84 81 84 85 81 84 86 81 84 90 85 84 86 85 84 90 84 86 87 84 86 88 84 86 89 86 84 90 87 86 88 87 86 89 88 86 89 84 90 91 84 90 92 84 90 93 91 90 92 91 90 93 92 90 93 79 94 95 57 75 77 76 75 77 75 77 79 75 77 78 97 96 98 96 98 99 96 98 100 96 98 113 99 98 100 99 98 113 98 100 101 98 100 102 98 100 105 100 98 113 101 100 102 101 100 105 100 102 103 100 102 104 102 100 105 100 102 109 103 102 104 103 102 109 104 102 109 100 105 106 100 105 107 100 105 108 106 105 107 106 105 108 107 105 108 102 109 110 102 109 111 102 109 112 110 109 111 110 109 112 111 109 112 98 113 114 79 94 96 95 94 96 94 96 98 94 96 97 116 115 117 115 117 118 115 117 119 115 117 132 118 117 119 118 117 132 117 119 120 117 119 121 117 119 122 119 117 132 120 119 121 120 119 122 121 119 122 119 122 123 119 122 124 119 122 128 123 122 124 123 122 128 122 124 125 122 124 126 122 124 127 124 122 128 125 124 126 125 124 127 126 124 127 122 128 129 122 128 130 122 128 131 129 128 130 129 128 131 130 128 131 117 132 133 98 113 115 114 113 115 113 115 117 113 115 116 135 134 136 134 136 137 134 136 138 134 136 146 137 136 138 137 136 146 136 138 139 136 138 140 136 138 141 138 136 146 139 138 140 139 138 141 140 138 141 138 141 142 138 141 143 142 141 143 141 143 144 141 143 145 144 143 145 136 146 147 117 132 134 133 132 134 132 134 136 132 134 135 149 148 150 148 150 151 148 150 152 148 150 153 151 150 152 151 150 153 152 150 153 150 153 154 136 146 148 147 146 148 146 148 150 146 148 149 156 155 157 155 157 158 155 157 159 155 157 175 158 157 159 158 157 175 157 159 160 157 159 161 157 159 162 159 157 175 160 159 161 160 159 162 161 159 162 159 162 163 159 162 164 159 162 165 163 162 164 163 162 165 164 162 165 162 165 166 162 165 167 162 165 168 166 165 167 166 165 168 167 165 168 165 168 169 165 168 170 165 168 171 169 168 170 169 168 171 170 168 171 168 171 172 168 171 173 168 171 174 172 171 173 172 171 174 173 171 174 157 175 176 150 153 155 154 153 155 153 155 157 153 155 156 178 177 179 177 179 180 177 179 181 177 179 189 180 179 181 180 179 189 179 181 182 179 181 183 179 181 185 181 179 189 182 181 183 182 181 185 181 183 184 183 181 185 181 185 186 181 185 187 181 185 188 186 185 187 186 185 188 187 185 188 179 189 190 157 175 177 176 175 177 175 177 179 175 177 178 192 191 193 191 193 194 191 193 195 191 193 208 194 193 195 194 193 208 193 195 196 193 195 197 193 195 198 195 193 208 196 195 197 196 195 198 197 195 198 195 198 199 195 198 200 195 198 204 199 198 200 199 198 204 198 200 201 198 200 202 198 200 203 200 198 204 201 200 202 201 200 203 202 200 203 198 204 205 198 204 206 198 204 207 205 204 206 205 204 207 206 204 207 193 208 209 179 189 191 190 189 191 189 191 193 189 191 192 211 210 212 210 212 213 210 212 214 210 212 230 213 212 214 213 212 230 212 214 215 212 214 216 212 214 217 214 212 230 215 214 216 215 214 217 216 214 217 214 217 218 214 217 219 214 217 220 218 217 219 218 217 220 219 217 220 217 220 221 217 220 222 217 220 223 221 220 222 221 220 223 222 220 223 220 223 224 220 223 225 220 223 226 224 223 225 224 223 226 225 223 226 223 226 227 223 226 228 223 226 229 227 226 228 227 226 229 228 226 229 212 230 231 193 208 210 209 208 210 208 210 212 208 210 211 233 232 234 232 234 235 232 234 236 232 234 237 235 234 236 235 234 237 236 234 237 234 237 238 212 230 232 231 230 232 230 232 234 230 232 233 240 239 241 239 241 242 239 241 243 239 241 252 242 241 243 242 241 252 241 243 244 241 243 245 241 243 246 243 241 252 244 243 245 244 243 246 245 243 246 243 246 247 243 246 248 243 246 249 247 246 248 247 246 249 248 246 249 246 249 250 246 249 251 250 249 251 241 252 253 234 237 239 238 237 239 237 239 241 237 239 240 255 254 256 254 256 257 254 256 258 254 256 266 257 256 258 257 256 266 256 258 259 256 258 260 256 258 262 258 256 266 259 258 260 259 258 262 258 260 261 260 258 262 258 262 263 258 262 264 258 262 265 263 262 264 263 262 265 264 262 265 256 266 267 241 252 254 253 252 254 252 254 256 252 254 255 269 268 270 268 270 271 268 270 272 268 270 280 271 270 272 271 270 280 270 272 273 270 272 274 270 272 276 272 270 280 273 272 274 273 272 276 272 274 275 274 272 276 272 276 277 272 276 278 272 276 279 277 276 278 277 276 279 278 276 279 270 280 281 256 266 268 267 266 268 266 268 270 266 268 269 283 282 284 282 284 285 282 284 286 282 284 294 285 284 286 285 284 294 284 286 287 284 286 288 284 286 290 286 284 294 287 286 288 287 286 290 286 288 289 288 286 290 286 290 291 286 290 292 286 290 293 291 290 292 291 290 293 292 290 293 284 294 295 270 280 282 281 280 282 280 282 284 280 282 283 297 296 298 296 298 299 296 298 300 296 298 309 299 298 300 299 298 309 298 300 301 298 300 302 298 300 303 300 298 309 301 300 302 301 300 303 302 300 303 300 303 304 300 303 305 300 303 306 304 303 305 304 303 306 305 303 306 303 306 307 303 306 308 307 306 308 298 309 310 284 294 296 295 294 296 294 296 298 294 296 297 312 311 313 311 313 314 311 313 315 311 313 319 314 313 315 314 313 319 313 315 316 313 315 317 313 315 318 315 313 319 316 315 317 316 315 318 317 315 318 313 319 320 298 309 311 310 309 311 309 311 313 309 311 312 322 321 323 321 323 324 321 323 325 321 323 335 324 323 325 324 323 335 323 325 326 323 325 327 323 325 331 325 323 335 326 325 327 326 325 331 325 327 328 325 327 329 325 327 330 327 325 331 328 327 329 328 327 330 329 327 330 325 331 332 325 331 333 325 331 334 332 331 333 332 331 334 333 331 334 323 335 336 313 319 321 320 319 321 319 321 323 319 321 322 338 337 339 337 339 340 337 339 341 337 339 347 340 339 341 340 339 347 339 341 342 339 341 343 339 341 344 341 339 347 342 341 343 342 341 344 343 341 344 341 344 345 341 344 346 345 344 346 339 347 348 323 335 337 336 335 337 335 337 339 335 337 338 350 349 351 349 351 352 349 351 353 349 351 357 352 351 353 352 351 357 351 353 354 351 353 355 351 353 356 353 351 357 354 353 355 354 353 356 355 353 356 351 357 358 339 347 349 348 347 349 347 349 351 347 349 350 360 359 361 359 361 362 359 361 363 359 361 367 362 361 363 362 361 367 361 363 364 361 363 365 361 363 366 363 361 367 364 363 365 364 363 366 365 363 366 361 367 368 351 357 359 358 357 359 357 359 361 357 359 360 370 369 371 369 371 372 369 371 373 369 371 381 372 371 373 372 371 381 371 373 374 371 373 375 371 373 377 373 371 381 374 373 375 374 373 377 373 375 376 375 373 377 373 377 378 373 377 379 373 377 380 378 377 379 378 377 380 379 377 380 371 381 382 361 367 369 368 367 369 367 369 371 367 369 370 384 383 385 383 385 386 383 385 387 383 385 391 386 385 387 386 385 391 385 387 388 385 387 389 385 387 390 387 385 391 388 387 389 388 387 390 389 387 390 385 391 392 371 381 383 382 381 383 381 383 385 381 383 384 394 393 395 393 395 396 393 395 397 393 395 406 396 395 397 396 395 406 395 397 398 395 397 399 395 397 400 397 395 406 398 397 399 398 397 400 399 397 400 397 400 401 397 400 402 397 400 403 401 400 402 401 400 403 402 400 403 400 403 404 400 403 405 404 403 405 395 406 407 385 391 393 392 391 393 391 393 395 391 393 394 409 408 410 408 410 411 408 410 412 408 410 428 411 410 412 411 410 428 410 412 413 410 412 414 410 412 415 412 410 428 413 412 414 413 412 415 414 412 415 412 415 416 412 415 417 412 415 418 416 415 417 416 415 418 417 415 418 415 418 419 415 418 420 415 418 421 419 418 420 419 418 421 420 418 421 418 421 422 418 421 423 418 421 424 422 421 423 422 421 424 423 421 424 421 424 425 421 424 426 421 424 427 425 424 426 425 424 427 426 424 427 410 428 429 395 406 408 407 406 408 406 408 410 406 408 409 431 430 432 430 432 433 430 432 434 430 432 444 433 432 434 433 432 444 432 434 435 432 434 436 432 434 440 434 432 444 435 434 436 435 434 440 434 436 437 434 436 438 434 436 439 436 434 440 437 436 438 437 436 439 438 436 439 434 440 441 434 440 442 434 440 443 441 440 442 441 440 443 442 440 443 432 444 445 410 428 430 429 428 430 428 430 432 428 430 431 447 446 448 446 448 449 446 448 450 446 448 464 449 448 450 449 448 464 448 450 451 448 450 452 448 450 453 450 448 464 451 450 452 451 450 453 452 450 453 450 453 454 450 453 456 453 454 455 454 453 456 453 454 458 455 454 458 453 456 457 453 456 460 457 456 460 454 458 459 454 458 462 459 458 462 456 460 461 456 460 462 461 460 462 458 462 463 458 462 460 463 462 460 448 464 465 432 444 446 445 444 446 444 446 448 444 446 447 467 466 468 466 468 469 466 468 470 466 468 486 469 468 470 469 468 486 468 470 471 468 470 472 468 470 473 470 468 486 471 470 472 471 470 473 472 470 473 470 473 474 470 473 475 470 473 476 474 473 475 474 473 476 475 473 476 473 476 477 473 476 478 473 476 479 477 476 478 477 476 479 478 476 479 476 479 480 476 479 481 476 479 482 480 479 481 480 479 482 481 479 482 479 482 483 479 482 484 479 482 485 483 482 484 483 482 485 484 482 485 468 486 487 448 464 466 465 464 466 464 466 468 464 466 467 489 488 490 488 490 491 488 490 492 488 490 503 491 490 492 491 490 503 490 492 493 490 492 494 490 492 495 492 490 503 493 492 494 493 492 495 494 492 495 492 495 496 492 495 497 492 495 498 496 495 497 496 495 498 497 495 498 495 498 499 495 498 500 499 498 500 498 500 501 498 500 502 501 500 502 490 503 504 468 486 488 487 486 488 486 488 490 486 488 489 506 505 507 505 507 508 505 507 509 505 507 524 508 507 509 508 507 524 507 509 510 507 509 511 507 509 512 509 507 524 510 509 511 510 509 512 511 509 512 509 512 513 509 512 515 512 513 514 513 512 515 512 513 517 514 513 517 512 515 516 512 515 519 516 515 519 513 517 518 513 517 521 518 517 521 515 519 520 515 519 521 520 519 521 517 521 519 517 521 522 519 521 522 521 522 523 507 524 525 490 503 505 504 503 505 503 505 507 503 505 506 527 526 528 526 528 529 526 528 530 526 528 534 529 528 530 529 528 534 528 530 531 528 530 532 528 530 533 530 528 534 531 530 532 531 530 533 532 530 533 528 534 535 507 524 526 525 524 526 524 526 528 524 526 527 537 536 538 536 538 539 536 538 540 536 538 548 539 538 540 539 538 548 538 540 541 538 540 542 538 540 543 540 538 548 541 540 542 541 540 543 542 540 543 540 543 544 540 543 545 544 543 545 543 545 546 543 545 547 546 545 547 538 548 549 528 534 536 535 534 536 534 536 538 534 536 537 551 550 552 550 552 553 550 552 554 550 552 560 553 552 554 553 552 560 552 554 555 552 554 556 552 554 557 554 552 560 555 554 556 555 554 557 556 554 557 554 557 558 554 557 559 558 557 559 552 560 561 538 548 550 549 548 550 548 550 552 548 550 551 563 562 564 562 564 565 562 564 566 562 564 574 565 564 566 565 564 574 564 566 567 564 566 568 564 566 569 566 564 574 567 566 568 567 566 569 568 566 569 566 569 570 566 569 571 570 569 571 569 571 572 569 571 573 572 571 573 564 574 575 552 560 562 561 560 562 560 562 564 560 562 563 577 576 578 576 578 579 576 578 580 576 578 581 579 578 580 579 578 581 580 578 581 578 581 582 564 574 576 575 574 576 574 576 578 574 576 577 584 583 585 583 585 586 583 585 587 583 585 597 586 585 587 586 585 597 585 587 588 585 587 589 585 587 593 587 585 597 588 587 589 588 587 593 587 589 590 587 589 591 587 589 592 589 587 593 590 589 591 590 589 592 591 589 592 587 593 594 587 593 595 587 593 596 594 593 595 594 593 596 595 593 596 585 597 598 578 581 583 582 581 583 581 583 585 581 583 584 600 599 601 599 601 602 599 601 603 599 601 609 602 601 603 602 601 609 601 603 604 601 603 605 601 603 606 603 601 609 604 603 605 604 603 606 605 603 606 603 606 607 603 606 608 607 606 608 601 609 610 585 597 599 598 597 599 597 599 601 597 599 600 612 611 613 611 613 614 611 613 615 611 613 616 614 613 615 614 613 616 615 613 616 613 616 617 601 609 611 610 609 611 609 611 613 609 611 612 619 618 620 618 620 621 618 620 622 618 620 631 621 620 622 621 620 631 620 622 623 620 622 624 620 622 625 622 620 631 623 622 624 623 622 625 624 622 625 622 625 626 622 625 627 622 625 628 626 625 627 626 625 628 627 625 628 625 628 629 625 628 630 629 628 630 620 631 632 613 616 618 617 616 618 616 618 620 616 618 619 634 633 635 633 635 636 633 635 637 633 635 655 636 635 637 636 635 655 635 637 638 635 637 639 635 637 640 637 635 655 638 637 639 638 637 640 639 637 640 637 640 641 637 640 643 640 641 642 641 640 643 640 641 644 642 641 644 640 643 646 640 643 647 641 644 645 641 644 646 645 644 646 644 646 643 644 646 649 646 643 647 643 646 649 643 647 648 643 647 651 648 647 651 646 649 650 646 649 653 650 649 653 647 651 652 647 651 653 652 651 653 649 653 654 649 653 651 654 653 651 635 655 656 620 631 633 632 631 633 631 633 635 631 633 634 658 657 659 657 659 660 657 659 661 657 659 669 660 659 661 660 659 669 659 661 662 659 661 663 659 661 665 661 659 669 662 661 663 662 661 665 661 663 664 663 661 665 661 665 666 661 665 667 661 665 668 666 665 667 666 665 668 667 665 668 659 669 670 635 655 657 656 655 657 655 657 659 655 657 658 672 671 673 671 673 674 671 673 675 671 673 690 674 673 675 674 673 690 673 675 676 673 675 677 673 675 678 675 673 690 676 675 677 676 675 678 677 675 678 675 678 679 675 678 681 678 679 680 679 678 681 678 679 683 680 679 683 678 681 682 678 681 685 682 681 685 679 683 684 679 683 687 684 683 687 681 685 686 681 685 687 686 685 687 683 687 685 683 687 688 685 687 688 687 688 689 673 690 691 659 669 671 670 669 671 669 671 673 669 671 672 693 692 694 692 694 695 692 694 696 692 694 702 695 694 696 695 694 702 694 696 697 694 696 698 694 696 699 696 694 702 697 696 698 697 696 699 698 696 699 696 699 700 696 699 701 700 699 701 694 702 703 673 690 692 691 690 692 690 692 694 690 692 693 705 704 706 704 706 707 704 706 708 704 706 714 707 706 708 707 706 714 706 708 709 706 708 710 706 708 711 708 706 714 709 708 710 709 708 711 710 708 711 708 711 712 708 711 713 712 711 713 706 714 715 694 702 704 703 702 704 702 704 706 702 704 705 717 716 718 716 718 719 716 718 720 716 718 724 719 718 720 719 718 724 718 720 721 718 720 722 718 720 723 720 718 724 721 720 722 721 720 723 722 720 723 718 724 725 706 714 716 715 714 716 714 716 718 714 716 717 727 726 728 726 728 729 726 728 730 726 728 738 729 728 730 729 728 738 728 730 731 728 730 732 728 730 734 730 728 738 731 730 732 731 730 734 730 732 733 732 730 734 730 734 735 730 734 736 730 734 737 735 734 736 735 734 737 736 734 737 728 738 739 718 724 726 725 724 726 724 726 728 724 726 727 741 740 742 740 742 743 740 742 744 740 742 760 743 742 744 743 742 760 742 744 745 742 744 746 742 744 747 744 742 760 745 744 746 745 744 747 746 744 747 744 747 748 744 747 749 744 747 750 748 747 749 748 747 750 749 747 750 747 750 751 747 750 752 747 750 753 751 750 752 751 750 753 752 750 753 750 753 754 750 753 755 750 753 756 754 753 755 754 753 756 755 753 756 753 756 757 753 756 758 753 756 759 757 756 758 757 756 759 758 756 759 742 760 761 728 738 740 739 738 740 738 740 742 738 740 741 763 762 764 762 764 765 762 764 766 762 764 774 765 764 766 765 764 774 764 766 767 764 766 768 764 766 770 766 764 774 767 766 768 767 766 770 766 768 769 768 766 770 766 770 771 766 770 772 766 770 773 771 770 772 771 770 773 772 770 773 764 774 775 742 760 762 761 760 762 760 762 764 760 762 763 777 776 778 776 778 779 776 778 780 776 778 794 779 778 780 779 778 794 778 780 781 778 780 782 778 780 783 780 778 794 781 780 782 781 780 783 782 780 783 780 783 784 780 783 786 783 784 785 784 783 786 783 784 788 785 784 788 783 786 787 783 786 790 787 786 790 784 788 789 784 788 792 789 788 792 786 790 791 786 790 792 791 790 792 788 792 793 788 792 790 793 792 790 778 794 795 764 774 776 775 774 776 774 776 778 774 776 777 797 796 798 796 798 799 796 798 800 796 798 808 799 798 800 799 798 808 798 800 801 798 800 802 798 800 804 800 798 808 801 800 802 801 800 804 800 802 803 802 800 804 800 804 805 800 804 806 800 804 807 805 804 806 805 804 807 806 804 807 798 808 809 778 794 796 795 794 796 794 796 798 794 796 797 811 810 812 810 812 813 810 812 814 810 812 824 813 812 814 813 812 824 812 814 815 812 814 816 812 814 820 814 812 824 815 814 816 815 814 820 814 816 817 814 816 818 814 816 819 816 814 820 817 816 818 817 816 819 818 816 819 814 820 821 814 820 822 814 820 823 821 820 822 821 820 823 822 820 823 812 824 825 798 808 810 809 808 810 808 810 812 808 810 811 827 826 828 826 828 829 826 828 830 826 828 838 829 828 830 829 828 838 828 830 831 828 830 832 828 830 834 830 828 838 831 830 832 831 830 834 830 832 833 832 830 834 830 834 835 830 834 836 830 834 837 835 834 836 835 834 837 836 834 837 828 838 839 812 824 826 825 824 826 824 826 828 824 826 827 841 840 842 840 842 843 840 842 844 840 842 853 843 842 844 843 842 853 842 844 845 842 844 846 842 844 847 844 842 853 845 844 846 845 844 847 846 844 847 844 847 848 844 847 849 844 847 850 848 847 849 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94 96 98 118 115 132 119 123 119 124 128 120 121 117 122 125 126 122 127 129 130 122 131 114 113 115 117 116 115 113 98 98 113 115 117 137 134 146 138 141 138 142 143 143 141 144 145 138 141 143 144 139 140 136 141 133 132 134 136 135 134 132 117 117 132 134 136 151 152 148 153 147 146 148 150 149 148 146 136 136 146 148 150 158 155 175 159 160 161 157 162 163 164 159 165 166 167 162 168 169 170 165 171 172 173 168 174 154 153 155 157 156 155 153 150 150 153 155 157 180 177 189 181 182 179 183 185 186 187 181 188 176 175 177 179 178 177 175 157 157 175 177 179 194 191 208 195 199 195 200 204 196 197 193 198 201 202 198 203 205 206 198 207 190 189 191 193 192 191 189 179 179 189 191 193 213 210 230 214 215 216 212 217 218 219 214 220 221 222 217 223 224 225 220 226 227 228 223 229 209 208 210 212 211 210 208 193 193 208 210 212 235 236 232 237 231 230 232 234 233 232 230 212 212 230 232 234 242 239 252 243 249 246 250 251 244 245 241 246 247 248 243 249 238 237 239 241 240 239 237 234 234 237 239 241 257 254 266 258 259 256 260 262 263 264 258 265 253 252 254 256 255 254 252 241 241 252 254 256 271 268 280 272 273 270 274 276 277 278 272 279 267 266 268 270 269 268 266 256 256 266 268 270 285 282 294 286 287 284 288 290 291 292 286 293 281 280 282 284 283 282 280 270 270 280 282 284 299 296 309 300 306 303 307 308 301 302 298 303 304 305 300 306 295 294 296 298 297 296 294 284 284 294 296 298 314 311 319 315 316 317 313 318 310 309 311 313 312 311 309 298 298 309 311 313 324 321 335 325 326 323 327 331 328 329 325 330 332 333 325 334 320 319 321 323 322 321 319 313 313 319 321 323 340 337 347 341 344 341 345 346 342 343 339 344 336 335 337 339 338 337 335 323 323 335 337 339 352 349 357 353 354 355 351 356 348 347 349 351 350 349 347 339 339 347 349 351 362 359 367 363 364 365 361 366 358 357 359 361 360 359 357 351 351 357 359 361 372 369 381 373 374 371 375 377 378 379 373 380 368 367 369 371 370 369 367 361 361 367 369 371 386 383 391 387 388 389 385 390 382 381 383 385 384 383 381 371 371 381 383 385 396 393 406 397 403 400 404 405 398 399 395 400 401 402 397 403 392 391 393 395 394 393 391 385 385 391 393 395 411 408 428 412 413 414 410 415 416 417 412 418 419 420 415 421 422 423 418 424 425 426 421 427 407 406 408 410 409 408 406 395 395 406 408 410 433 430 444 434 435 432 436 440 437 438 434 439 441 442 434 443 429 428 430 432 431 430 428 410 410 428 430 432 449 446 464 450 451 452 448 453 457 456 460 462 461 460 462 458 463 462 458 454 459 458 454 453 455 454 453 456 450 453 456 460 453 454 458 462 454 458 462 460 458 462 460 456 462 460 456 453 460 456 453 454 456 453 454 458 445 444 446 448 447 446 444 432 432 444 446 448 469 466 486 470 471 472 468 473 474 475 470 476 477 478 473 479 480 481 476 482 483 484 479 485 465 464 466 468 467 466 464 448 448 464 466 468 491 488 503 492 498 495 499 500 500 498 501 502 495 498 500 501 493 494 490 495 496 497 492 498 487 486 488 490 489 488 486 468 468 486 488 490 508 505 524 509 510 511 507 512 516 515 519 521 520 519 521 517 522 521 517 513 518 517 513 512 514 513 512 515 509 512 515 519 512 513 517 521 513 517 521 519 517 521 519 515 521 519 515 512 519 515 512 513 515 512 513 517 504 503 505 507 506 505 503 490 490 503 505 507 529 526 534 530 531 532 528 533 525 524 526 528 527 526 524 507 507 524 526 528 539 536 548 540 543 540 544 545 545 543 546 547 540 543 545 546 541 542 538 543 535 534 536 538 537 536 534 528 528 534 536 538 553 550 560 554 557 554 558 559 555 556 552 557 549 548 550 552 551 550 548 538 538 548 550 552 565 562 574 566 569 566 570 571 571 569 572 573 566 569 571 572 567 568 564 569 561 560 562 564 563 562 560 552 552 560 562 564 579 580 576 581 575 574 576 578 577 576 574 564 564 574 576 578 586 583 597 587 588 585 589 593 590 591 587 592 594 595 587 596 582 581 583 585 584 583 581 578 578 581 583 585 602 599 609 603 606 603 607 608 604 605 601 606 598 597 599 601 600 599 597 585 585 597 599 601 614 615 611 616 610 609 611 613 612 611 609 601 601 609 611 613 621 618 631 622 628 625 629 630 623 624 620 625 626 627 622 628 617 616 618 620 619 618 616 613 613 616 618 620 636 633 655 637 638 639 635 640 643 646 649 653 646 649 653 651 649 653 651 647 653 651 647 643 651 647 643 646 647 643 646 649 641 644 646 649 641 640 643 647 644 646 649 653 644 646 643 647 640 643 647 651 640 643 646 649 650 649 653 651 654 653 651 647 652 651 653 649 648 647 651 653 645 644 646 643 642 641 644 646 637 640 643 646 632 631 633 635 634 633 631 620 620 631 633 635 660 657 669 661 662 659 663 665 666 667 661 668 656 655 657 659 658 657 655 635 635 655 657 659 674 671 690 675 676 677 673 678 682 681 685 687 686 685 687 683 688 687 683 679 684 683 679 678 680 679 678 681 675 678 681 685 678 679 683 687 679 683 687 685 683 687 685 681 687 685 681 678 685 681 678 679 681 678 679 683 670 669 671 673 672 671 669 659 659 669 671 673 695 692 702 696 699 696 700 701 697 698 694 699 691 690 692 694 693 692 690 673 673 690 692 694 707 704 714 708 711 708 712 713 709 710 706 711 703 702 704 706 705 704 702 694 694 702 704 706 719 716 724 720 721 722 718 723 715 714 716 718 717 716 714 706 706 714 716 718 729 726 738 730 731 728 732 734 735 736 730 737 725 724 726 728 727 726 724 718 718 724 726 728 743 740 760 744 745 746 742 747 748 749 744 750 751 752 747 753 754 755 750 756 757 758 753 759 739 738 740 742 741 740 738 728 728 738 740 742 765 762 774 766 767 764 768 770 771 772 766 773 761 760 762 764 763 762 760 742 742 760 762 764 779 776 794 780 781 782 778 783 787 786 790 792 791 790 792 788 793 792 788 784 789 788 784 783 785 784 783 786 780 783 786 790 783 784 788 792 784 788 792 790 788 792 790 786 792 790 786 783 790 786 783 784 786 783 784 788 775 774 776 778 777 776 774 764 764 774 776 778 799 796 808 800 801 798 802 804 805 806 800 807 795 794 796 798 797 796 794 778 778 794 796 798 813 810 824 814 815 812 816 820 817 818 814 819 821 822 814 823 809 808 810 812 811 810 808 798 798 808 810 812 829 826 838 830 831 828 832 834 835 836 830 837 825 824 826 828 827 826 824 812 812 824 826 828 843 840 853 844 850 847 851 852 845 846 842 847 848 849 844 850 839 838 840 842 841 840 838 828 828 838 840 842 853 842 855 854 -1 -1 -1 -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.inb 50 48 46 44 42 41 91 92 93 85 91 92 93 85 91 92 93 85 87 88 89 85 87 88 89 85 87 88 89 85 106 107 108 110 111 112 106 107 108 110 111 112 103 104 110 111 112 103 104 110 111 112 103 104 110 111 112 106 107 108 103 104 106 107 108 103 104 106 107 108 103 104 129 130 131 123 129 130 131 123 129 130 131 123 125 126 127 123 125 126 127 123 125 126 127 123 205 206 207 199 205 206 207 199 205 206 207 199 201 202 203 199 201 202 203 199 201 202 203 199 332 333 334 332 333 334 332 333 334 328 329 330 328 329 330 328 329 330 441 442 443 441 442 443 441 442 443 437 438 439 437 438 439 437 438 439 462 460 458 456 454 453 521 519 517 515 513 512 594 595 596 594 595 596 594 595 596 590 591 592 590 591 592 590 591 592 653 651 649 647 646 643 687 685 683 681 679 678 792 790 788 786 784 783 821 822 823 821 822 823 821 822 823 817 818 819 817 818 819 817 818 819 -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 1 2 2 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 14 18 18 22 26 30 30 30 30 30 30 30 30 30 30 36 42 42 47 52 57 57 62 67 72 72 72 72 72 72 72 72 72 72 72 72 72 76 80 84 84 88 92 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 100 104 108 108 112 116 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 123 126 129 129 132 135 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 141 144 147 147 150 153 156 156 156 156 156 156 156 156 156 156 157 158 158 159 159 160 160 161 161 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 163 164 164 165 165 166 166 167 167 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 171 174 177 177 180 183 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 187 187 187 188 189 189 190 190 191 191 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 193 194 194 195 195 196 196 197 197 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 199 200 200 201 201 202 202 203 203 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 207 210 213 213 216 219 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 -1 loop_ _cns_mtf_group_linked_list.first_atom_id 0 15 19 33 54 76 95 114 133 147 154 176 190 209 231 238 253 267 281 295 310 320 336 348 358 368 382 392 407 429 445 465 487 504 525 535 549 561 575 582 598 610 617 632 656 670 691 703 715 725 739 761 775 795 809 825 839 852 -1 end coor ATOM 1 N MET 1 -14.152 0.961 4.712 1.00 1.26 ATOM 2 HT1 MET 1 -15.085 0.528 4.868 1.00 1.78 ATOM 3 HT2 MET 1 -14.267 1.852 4.189 1.00 1.82 ATOM 4 HT3 MET 1 -13.702 1.153 5.629 1.00 1.80 ATOM 5 CA MET 1 -13.296 0.028 3.924 1.00 0.43 ATOM 6 HA MET 1 -13.502 -0.985 4.229 1.00 0.80 ATOM 7 CB MET 1 -13.571 0.173 2.426 1.00 1.24 ATOM 8 HB1 MET 1 -12.946 -0.514 1.875 1.00 1.81 ATOM 9 HB2 MET 1 -13.347 1.182 2.112 1.00 1.75 ATOM 10 CG MET 1 -15.046 -0.135 2.144 1.00 1.63 ATOM 11 HG1 MET 1 -15.419 -0.763 2.939 1.00 1.91 ATOM 12 HG2 MET 1 -15.101 -0.704 1.227 1.00 2.08 ATOM 13 SD MET 1 -16.174 1.270 1.982 1.00 2.41 ATOM 14 CE MET 1 -17.702 0.313 1.823 1.00 2.91 ATOM 15 HE1 MET 1 -18.333 0.497 2.679 1.00 3.21 ATOM 16 HE2 MET 1 -17.464 -0.738 1.769 1.00 3.17 ATOM 17 HE3 MET 1 -18.220 0.611 0.922 1.00 3.33 ATOM 18 C MET 1 -11.822 0.338 4.193 1.00 0.41 ATOM 19 O MET 1 -11.358 1.432 3.941 1.00 0.68 ATOM 20 N THR 2 -11.121 -0.642 4.703 1.00 0.23 ATOM 21 HN THR 2 -11.548 -1.503 4.891 1.00 0.36 ATOM 22 CA THR 2 -9.669 -0.447 4.998 1.00 0.19 ATOM 23 HA THR 2 -9.335 0.492 4.592 1.00 0.20 ATOM 24 CB THR 2 -9.462 -0.447 6.516 1.00 0.20 ATOM 25 HB THR 2 -9.627 -1.419 6.946 1.00 0.21 ATOM 26 OG1 THR 2 -10.399 0.505 7.010 1.00 0.31 ATOM 27 HG1 THR 2 -11.205 0.037 7.238 1.00 0.92 ATOM 28 CG2 THR 2 -8.090 0.103 6.896 1.00 0.23 ATOM 29 HG21 THR 2 -7.375 -0.132 6.121 1.00 1.04 ATOM 30 HG22 THR 2 -7.764 -0.341 7.825 1.00 1.02 ATOM 31 HG23 THR 2 -8.146 1.174 7.015 1.00 1.00 ATOM 32 C THR 2 -8.861 -1.586 4.373 1.00 0.15 ATOM 33 O THR 2 -9.036 -2.736 4.724 1.00 0.20 ATOM 34 N TYR 3 -7.990 -1.247 3.462 1.00 0.10 ATOM 35 HN TYR 3 -7.864 -0.301 3.222 1.00 0.11 ATOM 36 CA TYR 3 -7.173 -2.314 2.811 1.00 0.08 ATOM 37 HA TYR 3 -7.725 -3.239 2.827 1.00 0.11 ATOM 38 CB TYR 3 -6.881 -1.930 1.359 1.00 0.08 ATOM 39 HB1 TYR 3 -6.547 -2.801 0.811 1.00 0.09 ATOM 40 HB2 TYR 3 -6.115 -1.176 1.324 1.00 0.08 ATOM 41 CG TYR 3 -8.162 -1.388 0.715 1.00 0.09 ATOM 42 CD1 TYR 3 -8.594 -0.102 0.975 1.00 0.12 ATOM 43 HD1 TYR 3 -8.022 0.532 1.635 1.00 0.13 ATOM 44 CD2 TYR 3 -8.903 -2.180 -0.135 1.00 0.11 ATOM 45 HD2 TYR 3 -8.577 -3.184 -0.347 1.00 0.13 ATOM 46 CE1 TYR 3 -9.749 0.380 0.392 1.00 0.15 ATOM 47 HE1 TYR 3 -10.079 1.385 0.607 1.00 0.19 ATOM 48 CE2 TYR 3 -10.057 -1.699 -0.718 1.00 0.14 ATOM 49 HE2 TYR 3 -10.627 -2.331 -1.381 1.00 0.16 ATOM 50 CZ TYR 3 -10.490 -0.415 -0.457 1.00 0.15 ATOM 51 OH TYR 3 -11.645 0.066 -1.038 1.00 0.19 ATOM 52 HH TYR 3 -12.243 -0.674 -1.168 1.00 0.89 ATOM 53 C TYR 3 -5.864 -2.502 3.578 1.00 0.09 ATOM 54 O TYR 3 -5.487 -1.663 4.367 1.00 0.18 ATOM 55 N LYS 4 -5.204 -3.598 3.323 1.00 0.10 ATOM 56 HN LYS 4 -5.548 -4.236 2.663 1.00 0.17 ATOM 57 CA LYS 4 -3.922 -3.881 4.044 1.00 0.10 ATOM 58 HA LYS 4 -3.792 -3.175 4.847 1.00 0.11 ATOM 59 CB LYS 4 -4.003 -5.297 4.612 1.00 0.12 ATOM 60 HB1 LYS 4 -3.627 -5.998 3.882 1.00 0.19 ATOM 61 HB2 LYS 4 -5.032 -5.539 4.832 1.00 0.13 ATOM 62 CG LYS 4 -3.169 -5.399 5.890 1.00 0.23 ATOM 63 HG1 LYS 4 -3.789 -5.164 6.744 1.00 0.55 ATOM 64 HG2 LYS 4 -2.343 -4.707 5.845 1.00 0.56 ATOM 65 CD LYS 4 -2.632 -6.837 6.002 1.00 0.45 ATOM 66 HD1 LYS 4 -1.863 -6.990 5.257 1.00 1.19 ATOM 67 HD2 LYS 4 -3.436 -7.536 5.821 1.00 1.21 ATOM 68 CE LYS 4 -2.044 -7.084 7.401 1.00 1.22 ATOM 69 HE1 LYS 4 -2.343 -6.299 8.075 1.00 1.85 ATOM 70 HE2 LYS 4 -0.966 -7.105 7.341 1.00 1.73 ATOM 71 NZ LYS 4 -2.526 -8.390 7.935 1.00 1.98 ATOM 72 HZ1 LYS 4 -2.212 -8.500 8.920 1.00 2.37 ATOM 73 HZ2 LYS 4 -2.140 -9.166 7.359 1.00 2.47 ATOM 74 HZ3 LYS 4 -3.565 -8.416 7.898 1.00 2.43 ATOM 75 C LYS 4 -2.734 -3.794 3.085 1.00 0.10 ATOM 76 O LYS 4 -2.647 -4.537 2.142 1.00 0.11 ATOM 77 N LEU 5 -1.839 -2.896 3.360 1.00 0.11 ATOM 78 HN LEU 5 -1.941 -2.320 4.146 1.00 0.14 ATOM 79 CA LEU 5 -0.651 -2.752 2.466 1.00 0.11 ATOM 80 HA LEU 5 -0.947 -2.966 1.447 1.00 0.11 ATOM 81 CB LEU 5 -0.149 -1.290 2.566 1.00 0.11 ATOM 82 HB1 LEU 5 -0.136 -0.996 3.605 1.00 0.13 ATOM 83 HB2 LEU 5 -0.831 -0.649 2.031 1.00 0.12 ATOM 84 CG LEU 5 1.275 -1.121 1.971 1.00 0.13 ATOM 85 HG LEU 5 1.968 -1.800 2.438 1.00 0.15 ATOM 86 CD1 LEU 5 1.240 -1.366 0.462 1.00 0.13 ATOM 87 HD11 LEU 5 1.023 -2.401 0.264 1.00 0.97 ATOM 88 HD12 LEU 5 2.199 -1.115 0.031 1.00 1.00 ATOM 89 HD13 LEU 5 0.477 -0.751 0.012 1.00 0.97 ATOM 90 CD2 LEU 5 1.746 0.317 2.221 1.00 0.13 ATOM 91 HD21 LEU 5 2.813 0.383 2.069 1.00 1.01 ATOM 92 HD22 LEU 5 1.515 0.608 3.235 1.00 0.99 ATOM 93 HD23 LEU 5 1.251 0.984 1.539 1.00 1.01 ATOM 94 C LEU 5 0.458 -3.716 2.906 1.00 0.11 ATOM 95 O LEU 5 0.605 -4.000 4.076 1.00 0.12 ATOM 96 N ILE 6 1.201 -4.204 1.943 1.00 0.11 ATOM 97 HN ILE 6 1.004 -3.989 1.025 1.00 0.12 ATOM 98 CA ILE 6 2.338 -5.105 2.255 1.00 0.13 ATOM 99 HA ILE 6 2.463 -5.161 3.313 1.00 0.14 ATOM 100 CB ILE 6 2.067 -6.500 1.693 1.00 0.16 ATOM 101 HB ILE 6 1.768 -6.426 0.660 1.00 0.26 ATOM 102 CG1 ILE 6 0.952 -7.157 2.521 1.00 0.30 ATOM 103 HG11 ILE 6 0.239 -6.405 2.826 1.00 0.50 ATOM 104 HG12 ILE 6 1.378 -7.612 3.400 1.00 0.56 ATOM 105 CG2 ILE 6 3.348 -7.336 1.800 1.00 0.36 ATOM 106 HG21 ILE 6 3.798 -7.188 2.771 1.00 0.99 ATOM 107 HG22 ILE 6 4.046 -7.031 1.034 1.00 1.07 ATOM 108 HG23 ILE 6 3.117 -8.380 1.671 1.00 1.15 ATOM 109 CD1 ILE 6 0.238 -8.228 1.683 1.00 0.33 ATOM 110 HD11 ILE 6 -0.100 -7.799 0.752 1.00 1.07 ATOM 111 HD12 ILE 6 -0.614 -8.605 2.229 1.00 1.05 ATOM 112 HD13 ILE 6 0.912 -9.043 1.475 1.00 1.07 ATOM 113 C ILE 6 3.607 -4.526 1.623 1.00 0.10 ATOM 114 O ILE 6 3.809 -4.624 0.429 1.00 0.10 ATOM 115 N LEU 7 4.435 -3.938 2.439 1.00 0.11 ATOM 116 HN LEU 7 4.240 -3.903 3.397 1.00 0.13 ATOM 117 CA LEU 7 5.682 -3.321 1.900 1.00 0.12 ATOM 118 HA LEU 7 5.458 -2.815 0.983 1.00 0.11 ATOM 119 CB LEU 7 6.207 -2.305 2.911 1.00 0.16 ATOM 120 HB1 LEU 7 7.215 -2.020 2.651 1.00 0.20 ATOM 121 HB2 LEU 7 6.205 -2.741 3.897 1.00 0.20 ATOM 122 CG LEU 7 5.304 -1.074 2.897 1.00 0.17 ATOM 123 HG LEU 7 4.332 -1.340 2.510 1.00 0.18 ATOM 124 CD1 LEU 7 5.162 -0.534 4.322 1.00 0.25 ATOM 125 HD11 LEU 7 4.442 -1.128 4.865 1.00 1.05 ATOM 126 HD12 LEU 7 4.827 0.491 4.292 1.00 1.04 ATOM 127 HD13 LEU 7 6.116 -0.584 4.826 1.00 1.02 ATOM 128 CD2 LEU 7 5.934 0.003 2.012 1.00 0.25 ATOM 129 HD21 LEU 7 6.347 -0.452 1.124 1.00 1.06 ATOM 130 HD22 LEU 7 6.722 0.506 2.554 1.00 1.01 ATOM 131 HD23 LEU 7 5.183 0.724 1.726 1.00 1.05 ATOM 132 C LEU 7 6.752 -4.379 1.640 1.00 0.11 ATOM 133 O LEU 7 7.236 -5.013 2.556 1.00 0.14 ATOM 134 N ASN 8 7.093 -4.546 0.387 1.00 0.10 ATOM 135 HN ASN 8 6.656 -4.023 -0.324 1.00 0.10 ATOM 136 CA ASN 8 8.137 -5.541 0.030 1.00 0.11 ATOM 137 HA ASN 8 8.317 -6.194 0.867 1.00 0.12 ATOM 138 CB ASN 8 7.631 -6.354 -1.167 1.00 0.12 ATOM 139 HB1 ASN 8 8.383 -6.404 -1.929 1.00 0.14 ATOM 140 HB2 ASN 8 6.748 -5.888 -1.574 1.00 0.12 ATOM 141 CG ASN 8 7.275 -7.760 -0.716 1.00 0.15 ATOM 142 OD1 ASN 8 8.020 -8.412 -0.011 1.00 0.18 ATOM 143 ND2 ASN 8 6.141 -8.267 -1.103 1.00 0.17 ATOM 144 HD21 ASN 8 5.539 -7.742 -1.674 1.00 0.16 ATOM 145 HD22 ASN 8 5.890 -9.163 -0.827 1.00 0.19 ATOM 146 C ASN 8 9.434 -4.805 -0.331 1.00 0.12 ATOM 147 O ASN 8 10.174 -5.212 -1.205 1.00 0.14 ATOM 148 N GLY 9 9.692 -3.742 0.370 1.00 0.14 ATOM 149 HN GLY 9 9.093 -3.471 1.097 1.00 0.14 ATOM 150 CA GLY 9 10.920 -2.963 0.070 1.00 0.18 ATOM 151 HA1 GLY 9 11.018 -2.149 0.770 1.00 0.21 ATOM 152 HA2 GLY 9 10.848 -2.565 -0.927 1.00 0.20 ATOM 153 C GLY 9 12.144 -3.871 0.156 1.00 0.20 ATOM 154 O GLY 9 12.210 -4.757 0.986 1.00 0.24 ATOM 155 N LYS 10 13.089 -3.629 -0.701 1.00 0.24 ATOM 156 HN LYS 10 12.999 -2.890 -1.335 1.00 0.26 ATOM 157 CA LYS 10 14.315 -4.474 -0.703 1.00 0.30 ATOM 158 HA LYS 10 14.046 -5.496 -0.898 1.00 0.39 ATOM 159 CB LYS 10 15.255 -3.979 -1.802 1.00 0.38 ATOM 160 HB1 LYS 10 16.213 -3.726 -1.373 1.00 0.96 ATOM 161 HB2 LYS 10 14.834 -3.100 -2.269 1.00 0.95 ATOM 162 CG LYS 10 15.438 -5.078 -2.852 1.00 1.13 ATOM 163 HG1 LYS 10 14.472 -5.432 -3.184 1.00 1.80 ATOM 164 HG2 LYS 10 15.990 -5.902 -2.425 1.00 1.83 ATOM 165 CD LYS 10 16.207 -4.505 -4.043 1.00 1.51 ATOM 166 HD1 LYS 10 16.986 -3.845 -3.689 1.00 1.88 ATOM 167 HD2 LYS 10 15.532 -3.948 -4.677 1.00 1.87 ATOM 168 CE LYS 10 16.830 -5.653 -4.839 1.00 2.19 ATOM 169 HE1 LYS 10 17.650 -5.423 -4.176 1.00 2.69 ATOM 170 HE2 LYS 10 16.432 -5.060 -5.650 1.00 2.69 ATOM 171 NZ LYS 10 17.974 -5.681 -5.792 1.00 2.71 ATOM 172 HZ1 LYS 10 18.812 -5.265 -5.340 1.00 3.13 ATOM 173 HZ2 LYS 10 17.731 -5.133 -6.643 1.00 3.00 ATOM 174 HZ3 LYS 10 18.177 -6.665 -6.061 1.00 3.06 ATOM 175 C LYS 10 15.023 -4.386 0.649 1.00 0.34 ATOM 176 O LYS 10 15.218 -5.381 1.317 1.00 0.52 ATOM 177 N THR 11 15.391 -3.196 1.024 1.00 0.41 ATOM 178 HN THR 11 15.211 -2.419 0.456 1.00 0.51 ATOM 179 CA THR 11 16.093 -3.026 2.321 1.00 0.53 ATOM 180 HA THR 11 16.645 -3.920 2.550 1.00 0.63 ATOM 181 CB THR 11 17.063 -1.851 2.206 1.00 0.71 ATOM 182 HB THR 11 17.329 -1.451 3.165 1.00 0.85 ATOM 183 OG1 THR 11 16.373 -0.886 1.417 1.00 0.78 ATOM 184 HG1 THR 11 15.786 -0.394 1.996 1.00 1.11 ATOM 185 CG2 THR 11 18.302 -2.222 1.395 1.00 0.92 ATOM 186 HG21 THR 11 18.714 -3.151 1.761 1.00 1.36 ATOM 187 HG22 THR 11 19.045 -1.444 1.486 1.00 1.43 ATOM 188 HG23 THR 11 18.034 -2.338 0.355 1.00 1.38 ATOM 189 C THR 11 15.087 -2.749 3.444 1.00 0.44 ATOM 190 O THR 11 15.468 -2.437 4.554 1.00 0.49 ATOM 191 N LEU 12 13.821 -2.868 3.139 1.00 0.33 ATOM 192 HN LEU 12 13.546 -3.117 2.225 1.00 0.30 ATOM 193 CA LEU 12 12.799 -2.608 4.198 1.00 0.30 ATOM 194 HA LEU 12 13.167 -2.969 5.142 1.00 0.33 ATOM 195 CB LEU 12 12.562 -1.101 4.299 1.00 0.35 ATOM 196 HB1 LEU 12 11.923 -0.780 3.488 1.00 0.37 ATOM 197 HB2 LEU 12 13.505 -0.580 4.233 1.00 0.38 ATOM 198 CG LEU 12 11.889 -0.784 5.637 1.00 0.46 ATOM 199 HG LEU 12 11.246 -1.602 5.926 1.00 0.58 ATOM 200 CD1 LEU 12 12.964 -0.568 6.707 1.00 0.53 ATOM 201 HD11 LEU 12 13.834 -1.164 6.478 1.00 1.18 ATOM 202 HD12 LEU 12 12.579 -0.860 7.673 1.00 1.23 ATOM 203 HD13 LEU 12 13.245 0.474 6.736 1.00 1.00 ATOM 204 CD2 LEU 12 11.061 0.496 5.493 1.00 0.55 ATOM 205 HD21 LEU 12 10.105 0.264 5.048 1.00 1.14 ATOM 206 HD22 LEU 12 11.585 1.200 4.864 1.00 1.12 ATOM 207 HD23 LEU 12 10.903 0.939 6.466 1.00 1.17 ATOM 208 C LEU 12 11.475 -3.310 3.872 1.00 0.30 ATOM 209 O LEU 12 11.027 -3.305 2.748 1.00 0.60 ATOM 210 N LYS 13 10.887 -3.910 4.872 1.00 0.20 ATOM 211 HN LYS 13 11.302 -3.905 5.759 1.00 0.41 ATOM 212 CA LYS 13 9.579 -4.606 4.659 1.00 0.18 ATOM 213 HA LYS 13 9.159 -4.309 3.711 1.00 0.17 ATOM 214 CB LYS 13 9.791 -6.122 4.674 1.00 0.20 ATOM 215 HB1 LYS 13 8.832 -6.620 4.668 1.00 0.25 ATOM 216 HB2 LYS 13 10.325 -6.403 5.563 1.00 0.25 ATOM 217 CG LYS 13 10.594 -6.547 3.442 1.00 0.28 ATOM 218 HG1 LYS 13 11.369 -5.824 3.244 1.00 0.62 ATOM 219 HG2 LYS 13 9.939 -6.609 2.585 1.00 0.75 ATOM 220 CD LYS 13 11.224 -7.915 3.711 1.00 0.81 ATOM 221 HD1 LYS 13 10.452 -8.626 3.965 1.00 1.61 ATOM 222 HD2 LYS 13 11.917 -7.838 4.536 1.00 1.39 ATOM 223 CE LYS 13 11.965 -8.384 2.460 1.00 1.32 ATOM 224 HE1 LYS 13 11.304 -9.226 2.610 1.00 1.82 ATOM 225 HE2 LYS 13 12.804 -8.069 3.062 1.00 1.85 ATOM 226 NZ LYS 13 12.905 -9.519 2.243 1.00 2.02 ATOM 227 HZ1 LYS 13 12.371 -10.362 1.948 1.00 2.49 ATOM 228 HZ2 LYS 13 13.414 -9.722 3.127 1.00 2.39 ATOM 229 HZ3 LYS 13 13.589 -9.266 1.500 1.00 2.46 ATOM 230 C LYS 13 8.617 -4.221 5.786 1.00 0.21 ATOM 231 O LYS 13 9.031 -4.010 6.909 1.00 0.29 ATOM 232 N GLY 14 7.359 -4.135 5.470 1.00 0.19 ATOM 233 HN GLY 14 7.062 -4.316 4.554 1.00 0.20 ATOM 234 CA GLY 14 6.374 -3.757 6.521 1.00 0.24 ATOM 235 HA1 GLY 14 6.495 -2.712 6.764 1.00 0.29 ATOM 236 HA2 GLY 14 6.554 -4.350 7.406 1.00 0.30 ATOM 237 C GLY 14 4.946 -3.999 6.036 1.00 0.20 ATOM 238 O GLY 14 4.726 -4.686 5.059 1.00 0.19 ATOM 239 N GLU 15 4.004 -3.421 6.731 1.00 0.19 ATOM 240 HN GLU 15 4.232 -2.859 7.497 1.00 0.21 ATOM 241 CA GLU 15 2.583 -3.604 6.342 1.00 0.18 ATOM 242 HA GLU 15 2.456 -3.308 5.316 1.00 0.17 ATOM 243 CB GLU 15 2.193 -5.080 6.497 1.00 0.23 ATOM 244 HB1 GLU 15 2.719 -5.673 5.764 1.00 0.36 ATOM 245 HB2 GLU 15 1.130 -5.191 6.340 1.00 0.34 ATOM 246 CG GLU 15 2.555 -5.562 7.907 1.00 0.43 ATOM 247 HG1 GLU 15 1.909 -5.092 8.632 1.00 0.99 ATOM 248 HG2 GLU 15 3.582 -5.314 8.129 1.00 1.00 ATOM 249 CD GLU 15 2.376 -7.080 7.982 1.00 0.86 ATOM 250 OE1 GLU 15 3.281 -7.706 8.507 1.00 1.68 ATOM 251 OE2 GLU 15 1.344 -7.527 7.511 1.00 1.51 ATOM 252 C GLU 15 1.686 -2.742 7.236 1.00 0.18 ATOM 253 O GLU 15 1.813 -2.755 8.443 1.00 0.24 ATOM 254 N THR 16 0.804 -2.006 6.625 1.00 0.16 ATOM 255 HN THR 16 0.738 -2.021 5.646 1.00 0.17 ATOM 256 CA THR 16 -0.108 -1.143 7.430 1.00 0.17 ATOM 257 HA THR 16 -0.255 -1.589 8.399 1.00 0.18 ATOM 258 CB THR 16 0.522 0.244 7.602 1.00 0.18 ATOM 259 HB THR 16 1.396 0.217 8.227 1.00 0.23 ATOM 260 OG1 THR 16 -0.507 1.039 8.185 1.00 0.34 ATOM 261 HG1 THR 16 -0.862 0.558 8.937 1.00 1.02 ATOM 262 CG2 THR 16 0.822 0.900 6.258 1.00 0.30 ATOM 263 HG21 THR 16 0.334 1.862 6.204 1.00 1.02 ATOM 264 HG22 THR 16 0.461 0.274 5.459 1.00 1.07 ATOM 265 HG23 THR 16 1.887 1.036 6.149 1.00 1.09 ATOM 266 C THR 16 -1.458 -1.016 6.723 1.00 0.16 ATOM 267 O THR 16 -1.538 -1.132 5.516 1.00 0.25 ATOM 268 N THR 17 -2.490 -0.784 7.492 1.00 0.15 ATOM 269 HN THR 17 -2.372 -0.699 8.462 1.00 0.23 ATOM 270 CA THR 17 -3.848 -0.651 6.886 1.00 0.14 ATOM 271 HA THR 17 -3.826 -1.019 5.879 1.00 0.13 ATOM 272 CB THR 17 -4.842 -1.481 7.701 1.00 0.16 ATOM 273 HB THR 17 -5.724 -1.723 7.138 1.00 0.15 ATOM 274 OG1 THR 17 -5.153 -0.668 8.829 1.00 0.19 ATOM 275 HG1 THR 17 -5.809 -1.131 9.356 1.00 0.88 ATOM 276 CG2 THR 17 -4.187 -2.734 8.275 1.00 0.20 ATOM 277 HG21 THR 17 -3.827 -2.533 9.273 1.00 0.99 ATOM 278 HG22 THR 17 -3.357 -3.030 7.650 1.00 1.07 ATOM 279 HG23 THR 17 -4.909 -3.537 8.313 1.00 1.01 ATOM 280 C THR 17 -4.288 0.816 6.882 1.00 0.15 ATOM 281 O THR 17 -4.083 1.527 7.846 1.00 0.21 ATOM 282 N THR 18 -4.883 1.233 5.790 1.00 0.13 ATOM 283 HN THR 18 -5.018 0.619 5.039 1.00 0.12 ATOM 284 CA THR 18 -5.350 2.653 5.692 1.00 0.16 ATOM 285 HA THR 18 -5.194 3.151 6.632 1.00 0.20 ATOM 286 CB THR 18 -4.550 3.372 4.602 1.00 0.19 ATOM 287 HB THR 18 -3.516 3.078 4.598 1.00 0.21 ATOM 288 OG1 THR 18 -4.695 4.757 4.901 1.00 0.23 ATOM 289 HG1 THR 18 -5.358 4.844 5.589 1.00 0.89 ATOM 290 CG2 THR 18 -5.186 3.192 3.225 1.00 0.18 ATOM 291 HG21 THR 18 -4.447 3.365 2.457 1.00 0.99 ATOM 292 HG22 THR 18 -5.997 3.895 3.104 1.00 0.99 ATOM 293 HG23 THR 18 -5.571 2.188 3.128 1.00 0.97 ATOM 294 C THR 18 -6.842 2.699 5.340 1.00 0.14 ATOM 295 O THR 18 -7.367 1.793 4.713 1.00 0.12 ATOM 296 N GLU 19 -7.489 3.756 5.753 1.00 0.17 ATOM 297 HN GLU 19 -7.021 4.456 6.254 1.00 0.20 ATOM 298 CA GLU 19 -8.945 3.892 5.458 1.00 0.19 ATOM 299 HA GLU 19 -9.380 2.914 5.339 1.00 0.19 ATOM 300 CB GLU 19 -9.623 4.610 6.625 1.00 0.27 ATOM 301 HB1 GLU 19 -9.951 5.588 6.307 1.00 0.81 ATOM 302 HB2 GLU 19 -8.922 4.719 7.439 1.00 0.97 ATOM 303 CG GLU 19 -10.828 3.791 7.091 1.00 1.13 ATOM 304 HG1 GLU 19 -10.497 2.832 7.460 1.00 1.69 ATOM 305 HG2 GLU 19 -11.509 3.641 6.267 1.00 1.66 ATOM 306 CD GLU 19 -11.547 4.544 8.212 1.00 1.66 ATOM 307 OE1 GLU 19 -12.635 5.019 7.932 1.00 2.22 ATOM 308 OE2 GLU 19 -10.968 4.601 9.284 1.00 2.16 ATOM 309 C GLU 19 -9.150 4.702 4.173 1.00 0.20 ATOM 310 O GLU 19 -8.734 5.840 4.084 1.00 0.28 ATOM 311 N ALA 20 -9.786 4.095 3.208 1.00 0.20 ATOM 312 HN ALA 20 -10.099 3.174 3.327 1.00 0.21 ATOM 313 CA ALA 20 -10.035 4.811 1.920 1.00 0.24 ATOM 314 HA ALA 20 -9.935 5.872 2.074 1.00 0.28 ATOM 315 CB ALA 20 -9.009 4.353 0.885 1.00 0.25 ATOM 316 HB1 ALA 20 -8.093 4.912 1.005 1.00 1.01 ATOM 317 HB2 ALA 20 -9.396 4.515 -0.110 1.00 1.03 ATOM 318 HB3 ALA 20 -8.802 3.302 1.018 1.00 1.07 ATOM 319 C ALA 20 -11.449 4.505 1.415 1.00 0.28 ATOM 320 O ALA 20 -11.960 3.421 1.616 1.00 0.39 ATOM 321 N VAL 21 -12.052 5.467 0.771 1.00 0.27 ATOM 322 HN VAL 21 -11.600 6.324 0.626 1.00 0.30 ATOM 323 CA VAL 21 -13.437 5.248 0.258 1.00 0.33 ATOM 324 HA VAL 21 -13.981 4.640 0.960 1.00 0.37 ATOM 325 CB VAL 21 -14.139 6.602 0.121 1.00 0.39 ATOM 326 HB VAL 21 -14.131 7.111 1.075 1.00 0.47 ATOM 327 CG1 VAL 21 -13.408 7.455 -0.921 1.00 0.48 ATOM 328 HG11 VAL 21 -14.029 7.578 -1.794 1.00 1.07 ATOM 329 HG12 VAL 21 -12.486 6.973 -1.205 1.00 1.08 ATOM 330 HG13 VAL 21 -13.186 8.427 -0.504 1.00 1.14 ATOM 331 CG2 VAL 21 -15.587 6.381 -0.328 1.00 0.55 ATOM 332 HG21 VAL 21 -15.602 5.921 -1.305 1.00 1.10 ATOM 333 HG22 VAL 21 -16.103 7.329 -0.375 1.00 1.15 ATOM 334 HG23 VAL 21 -16.092 5.736 0.376 1.00 1.14 ATOM 335 C VAL 21 -13.405 4.538 -1.104 1.00 0.29 ATOM 336 O VAL 21 -14.371 3.919 -1.502 1.00 0.38 ATOM 337 N ASP 22 -12.297 4.643 -1.788 1.00 0.23 ATOM 338 HN ASP 22 -11.539 5.151 -1.432 1.00 0.27 ATOM 339 CA ASP 22 -12.201 3.975 -3.121 1.00 0.24 ATOM 340 HA ASP 22 -12.872 3.134 -3.143 1.00 0.28 ATOM 341 CB ASP 22 -12.607 4.968 -4.210 1.00 0.27 ATOM 342 HB1 ASP 22 -13.646 5.238 -4.089 1.00 0.36 ATOM 343 HB2 ASP 22 -12.465 4.522 -5.184 1.00 0.41 ATOM 344 CG ASP 22 -11.745 6.220 -4.097 1.00 0.40 ATOM 345 OD1 ASP 22 -12.331 7.289 -4.142 1.00 1.16 ATOM 346 OD2 ASP 22 -10.549 6.038 -3.973 1.00 0.98 ATOM 347 C ASP 22 -10.767 3.482 -3.375 1.00 0.20 ATOM 348 O ASP 22 -9.865 3.757 -2.608 1.00 0.26 ATOM 349 N ALA 23 -10.594 2.767 -4.455 1.00 0.19 ATOM 350 HN ALA 23 -11.349 2.587 -5.053 1.00 0.27 ATOM 351 CA ALA 23 -9.237 2.226 -4.777 1.00 0.18 ATOM 352 HA ALA 23 -8.829 1.748 -3.903 1.00 0.17 ATOM 353 CB ALA 23 -9.372 1.192 -5.893 1.00 0.23 ATOM 354 HB1 ALA 23 -9.838 0.298 -5.507 1.00 1.01 ATOM 355 HB2 ALA 23 -8.395 0.945 -6.282 1.00 1.05 ATOM 356 HB3 ALA 23 -9.979 1.594 -6.691 1.00 1.05 ATOM 357 C ALA 23 -8.287 3.342 -5.231 1.00 0.19 ATOM 358 O ALA 23 -7.095 3.271 -5.006 1.00 0.26 ATOM 359 N ALA 24 -8.828 4.348 -5.860 1.00 0.22 ATOM 360 HN ALA 24 -9.796 4.377 -6.010 1.00 0.30 ATOM 361 CA ALA 24 -7.956 5.461 -6.338 1.00 0.24 ATOM 362 HA ALA 24 -7.207 5.066 -7.003 1.00 0.26 ATOM 363 CB ALA 24 -8.811 6.479 -7.092 1.00 0.29 ATOM 364 HB1 ALA 24 -9.679 5.989 -7.507 1.00 1.09 ATOM 365 HB2 ALA 24 -8.233 6.919 -7.892 1.00 1.03 ATOM 366 HB3 ALA 24 -9.132 7.258 -6.415 1.00 1.01 ATOM 367 C ALA 24 -7.269 6.147 -5.153 1.00 0.22 ATOM 368 O ALA 24 -6.060 6.112 -5.025 1.00 0.27 ATOM 369 N THR 25 -8.053 6.755 -4.312 1.00 0.20 ATOM 370 HN THR 25 -9.019 6.763 -4.457 1.00 0.23 ATOM 371 CA THR 25 -7.460 7.449 -3.135 1.00 0.21 ATOM 372 HA THR 25 -6.848 8.248 -3.477 1.00 0.23 ATOM 373 CB THR 25 -8.576 8.021 -2.267 1.00 0.25 ATOM 374 HB THR 25 -9.306 8.544 -2.853 1.00 0.41 ATOM 375 OG1 THR 25 -7.914 8.902 -1.364 1.00 0.44 ATOM 376 HG1 THR 25 -7.111 8.469 -1.063 1.00 1.01 ATOM 377 CG2 THR 25 -9.216 6.951 -1.390 1.00 0.36 ATOM 378 HG21 THR 25 -10.177 7.294 -1.040 1.00 1.12 ATOM 379 HG22 THR 25 -8.581 6.750 -0.540 1.00 1.10 ATOM 380 HG23 THR 25 -9.348 6.043 -1.957 1.00 1.00 ATOM 381 C THR 25 -6.604 6.484 -2.314 1.00 0.17 ATOM 382 O THR 25 -5.707 6.900 -1.608 1.00 0.23 ATOM 383 N ALA 26 -6.891 5.215 -2.418 1.00 0.12 ATOM 384 HN ALA 26 -7.628 4.913 -2.992 1.00 0.13 ATOM 385 CA ALA 26 -6.080 4.229 -1.648 1.00 0.12 ATOM 386 HA ALA 26 -6.009 4.550 -0.623 1.00 0.13 ATOM 387 CB ALA 26 -6.759 2.862 -1.705 1.00 0.12 ATOM 388 HB1 ALA 26 -6.600 2.417 -2.677 1.00 1.00 ATOM 389 HB2 ALA 26 -7.819 2.973 -1.535 1.00 1.02 ATOM 390 HB3 ALA 26 -6.342 2.215 -0.946 1.00 1.00 ATOM 391 C ALA 26 -4.673 4.133 -2.247 1.00 0.13 ATOM 392 O ALA 26 -3.707 3.929 -1.540 1.00 0.18 ATOM 393 N GLU 27 -4.591 4.281 -3.544 1.00 0.13 ATOM 394 HN GLU 27 -5.396 4.431 -4.077 1.00 0.13 ATOM 395 CA GLU 27 -3.260 4.204 -4.207 1.00 0.17 ATOM 396 HA GLU 27 -2.799 3.262 -3.967 1.00 0.18 ATOM 397 CB GLU 27 -3.450 4.299 -5.722 1.00 0.21 ATOM 398 HB1 GLU 27 -2.514 4.559 -6.185 1.00 0.30 ATOM 399 HB2 GLU 27 -4.179 5.061 -5.949 1.00 0.20 ATOM 400 CG GLU 27 -3.933 2.949 -6.258 1.00 0.30 ATOM 401 HG1 GLU 27 -4.899 2.712 -5.839 1.00 0.36 ATOM 402 HG2 GLU 27 -3.228 2.175 -5.992 1.00 0.42 ATOM 403 CD GLU 27 -4.048 3.023 -7.782 1.00 0.31 ATOM 404 OE1 GLU 27 -5.143 2.767 -8.255 1.00 1.06 ATOM 405 OE2 GLU 27 -3.035 3.332 -8.388 1.00 1.03 ATOM 406 C GLU 27 -2.350 5.348 -3.733 1.00 0.18 ATOM 407 O GLU 27 -1.207 5.121 -3.388 1.00 0.27 ATOM 408 N LYS 28 -2.867 6.554 -3.724 1.00 0.17 ATOM 409 HN LYS 28 -3.797 6.701 -4.003 1.00 0.21 ATOM 410 CA LYS 28 -2.011 7.699 -3.277 1.00 0.21 ATOM 411 HA LYS 28 -1.037 7.593 -3.719 1.00 0.22 ATOM 412 CB LYS 28 -2.616 9.033 -3.734 1.00 0.28 ATOM 413 HB1 LYS 28 -1.883 9.572 -4.317 1.00 1.10 ATOM 414 HB2 LYS 28 -2.880 9.624 -2.869 1.00 1.06 ATOM 415 CG LYS 28 -3.863 8.780 -4.584 1.00 1.25 ATOM 416 HG1 LYS 28 -4.617 8.311 -3.982 1.00 1.95 ATOM 417 HG2 LYS 28 -3.613 8.123 -5.404 1.00 1.96 ATOM 418 CD LYS 28 -4.384 10.126 -5.141 1.00 1.32 ATOM 419 HD1 LYS 28 -4.535 10.037 -6.205 1.00 1.61 ATOM 420 HD2 LYS 28 -3.661 10.900 -4.955 1.00 1.47 ATOM 421 CE LYS 28 -5.711 10.512 -4.476 1.00 1.98 ATOM 422 HE1 LYS 28 -5.683 10.269 -3.424 1.00 2.44 ATOM 423 HE2 LYS 28 -6.520 9.975 -4.945 1.00 2.40 ATOM 424 NZ LYS 28 -5.957 11.975 -4.625 1.00 2.67 ATOM 425 HZ1 LYS 28 -5.859 12.242 -5.626 1.00 3.00 ATOM 426 HZ2 LYS 28 -6.918 12.201 -4.299 1.00 3.03 ATOM 427 HZ3 LYS 28 -5.265 12.503 -4.056 1.00 3.05 ATOM 428 C LYS 28 -1.865 7.707 -1.749 1.00 0.19 ATOM 429 O LYS 28 -0.810 8.013 -1.230 1.00 0.23 ATOM 430 N VAL 29 -2.922 7.372 -1.059 1.00 0.18 ATOM 431 HN VAL 29 -3.754 7.120 -1.514 1.00 0.21 ATOM 432 CA VAL 29 -2.843 7.366 0.433 1.00 0.18 ATOM 433 HA VAL 29 -2.694 8.373 0.785 1.00 0.20 ATOM 434 CB VAL 29 -4.151 6.820 1.005 1.00 0.18 ATOM 435 HB VAL 29 -4.427 5.916 0.483 1.00 0.19 ATOM 436 CG1 VAL 29 -3.962 6.519 2.494 1.00 0.20 ATOM 437 HG11 VAL 29 -3.305 7.257 2.933 1.00 1.05 ATOM 438 HG12 VAL 29 -3.526 5.539 2.616 1.00 1.02 ATOM 439 HG13 VAL 29 -4.917 6.549 2.996 1.00 1.02 ATOM 440 CG2 VAL 29 -5.250 7.871 0.838 1.00 0.23 ATOM 441 HG21 VAL 29 -5.029 8.498 -0.013 1.00 1.04 ATOM 442 HG22 VAL 29 -5.305 8.485 1.726 1.00 1.02 ATOM 443 HG23 VAL 29 -6.201 7.382 0.684 1.00 1.01 ATOM 444 C VAL 29 -1.675 6.493 0.894 1.00 0.15 ATOM 445 O VAL 29 -0.815 6.940 1.628 1.00 0.18 ATOM 446 N PHE 30 -1.666 5.266 0.454 1.00 0.10 ATOM 447 HN PHE 30 -2.381 4.945 -0.134 1.00 0.11 ATOM 448 CA PHE 30 -0.555 4.359 0.858 1.00 0.09 ATOM 449 HA PHE 30 -0.493 4.327 1.932 1.00 0.10 ATOM 450 CB PHE 30 -0.826 2.954 0.313 1.00 0.10 ATOM 451 HB1 PHE 30 0.108 2.445 0.142 1.00 0.10 ATOM 452 HB2 PHE 30 -1.365 3.025 -0.619 1.00 0.11 ATOM 453 CG PHE 30 -1.661 2.151 1.321 1.00 0.09 ATOM 454 CD1 PHE 30 -1.178 1.893 2.595 1.00 0.09 ATOM 455 HD1 PHE 30 -0.199 2.245 2.880 1.00 0.10 ATOM 456 CD2 PHE 30 -2.910 1.669 0.969 1.00 0.10 ATOM 457 HD2 PHE 30 -3.301 1.862 -0.019 1.00 0.11 ATOM 458 CE1 PHE 30 -1.936 1.167 3.496 1.00 0.10 ATOM 459 HE1 PHE 30 -1.558 0.979 4.488 1.00 0.11 ATOM 460 CE2 PHE 30 -3.660 0.944 1.871 1.00 0.10 ATOM 461 HE2 PHE 30 -4.631 0.578 1.589 1.00 0.12 ATOM 462 CZ PHE 30 -3.173 0.692 3.131 1.00 0.10 ATOM 463 HZ PHE 30 -3.757 0.103 3.829 1.00 0.11 ATOM 464 C PHE 30 0.769 4.880 0.289 1.00 0.10 ATOM 465 O PHE 30 1.769 4.919 0.973 1.00 0.15 ATOM 466 N LYS 31 0.746 5.268 -0.955 1.00 0.10 ATOM 467 HN LYS 31 -0.082 5.212 -1.477 1.00 0.13 ATOM 468 CA LYS 31 1.993 5.797 -1.574 1.00 0.12 ATOM 469 HA LYS 31 2.712 5.006 -1.670 1.00 0.13 ATOM 470 CB LYS 31 1.663 6.356 -2.953 1.00 0.13 ATOM 471 HB1 LYS 31 1.086 7.259 -2.847 1.00 0.15 ATOM 472 HB2 LYS 31 1.089 5.628 -3.511 1.00 0.14 ATOM 473 CG LYS 31 2.961 6.666 -3.701 1.00 0.21 ATOM 474 HG1 LYS 31 3.538 5.761 -3.817 1.00 0.61 ATOM 475 HG2 LYS 31 3.538 7.387 -3.141 1.00 0.61 ATOM 476 CD LYS 31 2.612 7.238 -5.078 1.00 0.67 ATOM 477 HD1 LYS 31 1.841 7.987 -4.974 1.00 1.37 ATOM 478 HD2 LYS 31 2.251 6.447 -5.717 1.00 1.39 ATOM 479 CE LYS 31 3.860 7.869 -5.699 1.00 1.32 ATOM 480 HE1 LYS 31 4.585 7.100 -5.917 1.00 1.96 ATOM 481 HE2 LYS 31 4.292 8.576 -5.006 1.00 1.75 ATOM 482 NZ LYS 31 3.508 8.579 -6.961 1.00 2.07 ATOM 483 HZ1 LYS 31 2.535 8.941 -6.895 1.00 2.56 ATOM 484 HZ2 LYS 31 3.579 7.920 -7.761 1.00 2.40 ATOM 485 HZ3 LYS 31 4.164 9.373 -7.106 1.00 2.56 ATOM 486 C LYS 31 2.573 6.905 -0.693 1.00 0.13 ATOM 487 O LYS 31 3.770 6.991 -0.504 1.00 0.16 ATOM 488 N GLN 32 1.707 7.730 -0.171 1.00 0.13 ATOM 489 HN GLN 32 0.750 7.628 -0.357 1.00 0.15 ATOM 490 CA GLN 32 2.188 8.829 0.712 1.00 0.16 ATOM 491 HA GLN 32 2.846 9.474 0.154 1.00 0.17 ATOM 492 CB GLN 32 0.986 9.634 1.209 1.00 0.19 ATOM 493 HB1 GLN 32 0.394 9.028 1.879 1.00 0.21 ATOM 494 HB2 GLN 32 0.376 9.932 0.369 1.00 0.29 ATOM 495 CG GLN 32 1.486 10.880 1.947 1.00 0.28 ATOM 496 HG1 GLN 32 1.970 11.548 1.249 1.00 0.86 ATOM 497 HG2 GLN 32 2.190 10.595 2.713 1.00 0.85 ATOM 498 CD GLN 32 0.299 11.597 2.592 1.00 1.02 ATOM 499 OE1 GLN 32 -0.814 11.109 2.584 1.00 1.84 ATOM 500 NE2 GLN 32 0.491 12.754 3.162 1.00 1.77 ATOM 501 HE21 GLN 32 1.387 13.153 3.171 1.00 2.16 ATOM 502 HE22 GLN 32 -0.260 13.225 3.579 1.00 2.33 ATOM 503 C GLN 32 2.944 8.235 1.903 1.00 0.16 ATOM 504 O GLN 32 3.925 8.788 2.359 1.00 0.19 ATOM 505 N TYR 33 2.466 7.116 2.380 1.00 0.14 ATOM 506 HN TYR 33 1.665 6.712 1.985 1.00 0.14 ATOM 507 CA TYR 33 3.147 6.462 3.535 1.00 0.15 ATOM 508 HA TYR 33 3.298 7.183 4.318 1.00 0.17 ATOM 509 CB TYR 33 2.272 5.320 4.055 1.00 0.17 ATOM 510 HB1 TYR 33 2.082 4.615 3.263 1.00 0.18 ATOM 511 HB2 TYR 33 1.333 5.711 4.418 1.00 0.18 ATOM 512 CG TYR 33 3.001 4.607 5.193 1.00 0.19 ATOM 513 CD1 TYR 33 3.969 3.664 4.917 1.00 0.22 ATOM 514 HD1 TYR 33 4.211 3.430 3.891 1.00 0.22 ATOM 515 CD2 TYR 33 2.703 4.895 6.510 1.00 0.21 ATOM 516 HD2 TYR 33 1.949 5.631 6.741 1.00 0.22 ATOM 517 CE1 TYR 33 4.630 3.018 5.940 1.00 0.25 ATOM 518 HE1 TYR 33 5.385 2.282 5.707 1.00 0.28 ATOM 519 CE2 TYR 33 3.366 4.248 7.535 1.00 0.24 ATOM 520 HE2 TYR 33 3.124 4.481 8.560 1.00 0.27 ATOM 521 CZ TYR 33 4.334 3.304 7.256 1.00 0.26 ATOM 522 OH TYR 33 4.996 2.656 8.280 1.00 0.30 ATOM 523 HH TYR 33 4.790 3.110 9.100 1.00 0.99 ATOM 524 C TYR 33 4.501 5.903 3.088 1.00 0.16 ATOM 525 O TYR 33 5.533 6.255 3.627 1.00 0.19 ATOM 526 N ALA 34 4.464 5.042 2.112 1.00 0.15 ATOM 527 HN ALA 34 3.607 4.785 1.716 1.00 0.16 ATOM 528 CA ALA 34 5.735 4.444 1.604 1.00 0.18 ATOM 529 HA ALA 34 6.112 3.738 2.324 1.00 0.20 ATOM 530 CB ALA 34 5.453 3.721 0.288 1.00 0.20 ATOM 531 HB1 ALA 34 6.175 4.022 -0.456 1.00 1.03 ATOM 532 HB2 ALA 34 4.460 3.969 -0.059 1.00 1.01 ATOM 533 HB3 ALA 34 5.519 2.654 0.438 1.00 1.03 ATOM 534 C ALA 34 6.780 5.540 1.369 1.00 0.20 ATOM 535 O ALA 34 7.952 5.348 1.625 1.00 0.25 ATOM 536 N ASN 35 6.334 6.666 0.881 1.00 0.20 ATOM 537 HN ASN 35 5.379 6.779 0.689 1.00 0.20 ATOM 538 CA ASN 35 7.291 7.781 0.621 1.00 0.25 ATOM 539 HA ASN 35 7.995 7.478 -0.136 1.00 0.27 ATOM 540 CB ASN 35 6.518 9.004 0.129 1.00 0.29 ATOM 541 HB1 ASN 35 5.969 9.444 0.949 1.00 0.32 ATOM 542 HB2 ASN 35 5.826 8.712 -0.646 1.00 0.32 ATOM 543 CG ASN 35 7.502 10.032 -0.432 1.00 0.48 ATOM 544 OD1 ASN 35 8.563 9.691 -0.913 1.00 1.11 ATOM 545 ND2 ASN 35 7.189 11.298 -0.391 1.00 1.23 ATOM 546 HD21 ASN 35 6.332 11.579 -0.004 1.00 1.97 ATOM 547 HD22 ASN 35 7.808 11.968 -0.746 1.00 1.33 ATOM 548 C ASN 35 8.049 8.138 1.902 1.00 0.26 ATOM 549 O ASN 35 9.237 8.397 1.873 1.00 0.33 ATOM 550 N ASP 36 7.346 8.145 3.003 1.00 0.26 ATOM 551 HN ASP 36 6.390 7.931 2.980 1.00 0.27 ATOM 552 CA ASP 36 8.013 8.481 4.295 1.00 0.30 ATOM 553 HA ASP 36 8.525 9.424 4.198 1.00 0.33 ATOM 554 CB ASP 36 6.954 8.593 5.390 1.00 0.38 ATOM 555 HB1 ASP 36 7.419 8.492 6.360 1.00 0.48 ATOM 556 HB2 ASP 36 6.215 7.815 5.266 1.00 0.35 ATOM 557 CG ASP 36 6.272 9.959 5.297 1.00 0.58 ATOM 558 OD1 ASP 36 6.480 10.600 4.279 1.00 1.29 ATOM 559 OD2 ASP 36 5.580 10.285 6.247 1.00 1.19 ATOM 560 C ASP 36 9.023 7.390 4.666 1.00 0.32 ATOM 561 O ASP 36 9.616 7.427 5.726 1.00 0.45 ATOM 562 N ASN 37 9.190 6.441 3.779 1.00 0.33 ATOM 563 HN ASN 37 8.682 6.458 2.939 1.00 0.38 ATOM 564 CA ASN 37 10.155 5.328 4.045 1.00 0.40 ATOM 565 HA ASN 37 10.699 5.529 4.952 1.00 0.46 ATOM 566 CB ASN 37 9.380 4.022 4.200 1.00 0.43 ATOM 567 HB1 ASN 37 10.066 3.187 4.208 1.00 0.50 ATOM 568 HB2 ASN 37 8.688 3.906 3.378 1.00 0.45 ATOM 569 CG ASN 37 8.600 4.049 5.516 1.00 0.48 ATOM 570 OD1 ASN 37 9.033 3.512 6.518 1.00 0.64 ATOM 571 ND2 ASN 37 7.450 4.662 5.558 1.00 0.59 ATOM 572 HD21 ASN 37 7.097 5.097 4.754 1.00 0.74 ATOM 573 HD22 ASN 37 6.938 4.688 6.394 1.00 0.66 ATOM 574 C ASN 37 11.144 5.201 2.881 1.00 0.42 ATOM 575 O ASN 37 12.267 4.772 3.062 1.00 0.59 ATOM 576 N GLY 38 10.703 5.577 1.710 1.00 0.32 ATOM 577 HN GLY 38 9.787 5.914 1.613 1.00 0.32 ATOM 578 CA GLY 38 11.601 5.491 0.523 1.00 0.38 ATOM 579 HA1 GLY 38 12.629 5.478 0.852 1.00 0.44 ATOM 580 HA2 GLY 38 11.442 6.353 -0.108 1.00 0.41 ATOM 581 C GLY 38 11.312 4.220 -0.281 1.00 0.39 ATOM 582 O GLY 38 12.215 3.608 -0.818 1.00 0.72 ATOM 583 N VAL 39 10.054 3.855 -0.345 1.00 0.24 ATOM 584 HN VAL 39 9.366 4.384 0.107 1.00 0.44 ATOM 585 CA VAL 39 9.672 2.625 -1.112 1.00 0.22 ATOM 586 HA VAL 39 10.555 2.155 -1.509 1.00 0.23 ATOM 587 CB VAL 39 8.961 1.651 -0.174 1.00 0.23 ATOM 588 HB VAL 39 8.052 2.101 0.199 1.00 0.27 ATOM 589 CG1 VAL 39 8.627 0.369 -0.940 1.00 0.26 ATOM 590 HG11 VAL 39 9.518 -0.013 -1.417 1.00 1.06 ATOM 591 HG12 VAL 39 7.882 0.579 -1.694 1.00 1.02 ATOM 592 HG13 VAL 39 8.242 -0.374 -0.258 1.00 1.04 ATOM 593 CG2 VAL 39 9.887 1.313 0.996 1.00 0.32 ATOM 594 HG21 VAL 39 9.955 2.159 1.664 1.00 1.04 ATOM 595 HG22 VAL 39 10.873 1.075 0.624 1.00 1.10 ATOM 596 HG23 VAL 39 9.498 0.464 1.537 1.00 1.04 ATOM 597 C VAL 39 8.735 2.995 -2.266 1.00 0.25 ATOM 598 O VAL 39 7.530 3.003 -2.110 1.00 0.40 ATOM 599 N ASP 40 9.314 3.293 -3.403 1.00 0.27 ATOM 600 HN ASP 40 10.291 3.271 -3.477 1.00 0.38 ATOM 601 CA ASP 40 8.480 3.669 -4.587 1.00 0.29 ATOM 602 HA ASP 40 7.451 3.415 -4.400 1.00 0.31 ATOM 603 CB ASP 40 8.594 5.174 -4.821 1.00 0.39 ATOM 604 HB1 ASP 40 8.145 5.432 -5.769 1.00 0.41 ATOM 605 HB2 ASP 40 9.634 5.465 -4.829 1.00 0.56 ATOM 606 CG ASP 40 7.869 5.920 -3.699 1.00 0.66 ATOM 607 OD1 ASP 40 7.934 7.138 -3.729 1.00 1.21 ATOM 608 OD2 ASP 40 7.291 5.230 -2.875 1.00 1.33 ATOM 609 C ASP 40 8.966 2.923 -5.835 1.00 0.26 ATOM 610 O ASP 40 10.132 2.968 -6.174 1.00 0.36 ATOM 611 N GLY 41 8.060 2.250 -6.489 1.00 0.20 ATOM 612 HN GLY 41 7.131 2.239 -6.176 1.00 0.23 ATOM 613 CA GLY 41 8.449 1.498 -7.716 1.00 0.22 ATOM 614 HA1 GLY 41 9.152 0.721 -7.451 1.00 0.26 ATOM 615 HA2 GLY 41 8.912 2.175 -8.419 1.00 0.29 ATOM 616 C GLY 41 7.216 0.864 -8.362 1.00 0.18 ATOM 617 O GLY 41 6.495 1.512 -9.095 1.00 0.26 ATOM 618 N GLU 42 7.001 -0.392 -8.074 1.00 0.13 ATOM 619 HN GLU 42 7.610 -0.873 -7.474 1.00 0.19 ATOM 620 CA GLU 42 5.817 -1.093 -8.656 1.00 0.15 ATOM 621 HA GLU 42 5.446 -0.540 -9.502 1.00 0.17 ATOM 622 CB GLU 42 6.235 -2.484 -9.104 1.00 0.21 ATOM 623 HB1 GLU 42 5.503 -2.881 -9.793 1.00 0.35 ATOM 624 HB2 GLU 42 6.298 -3.130 -8.244 1.00 0.32 ATOM 625 CG GLU 42 7.599 -2.405 -9.791 1.00 0.31 ATOM 626 HG1 GLU 42 8.385 -2.502 -9.058 1.00 1.01 ATOM 627 HG2 GLU 42 7.699 -1.456 -10.298 1.00 0.85 ATOM 628 CD GLU 42 7.717 -3.537 -10.813 1.00 1.28 ATOM 629 OE1 GLU 42 7.332 -4.637 -10.450 1.00 1.98 ATOM 630 OE2 GLU 42 8.187 -3.239 -11.899 1.00 2.07 ATOM 631 C GLU 42 4.720 -1.210 -7.601 1.00 0.14 ATOM 632 O GLU 42 4.996 -1.524 -6.461 1.00 0.18 ATOM 633 N TRP 43 3.501 -0.969 -8.009 1.00 0.13 ATOM 634 HN TRP 43 3.332 -0.738 -8.946 1.00 0.15 ATOM 635 CA TRP 43 2.365 -1.045 -7.038 1.00 0.11 ATOM 636 HA TRP 43 2.734 -1.333 -6.068 1.00 0.11 ATOM 637 CB TRP 43 1.725 0.335 -6.941 1.00 0.12 ATOM 638 HB1 TRP 43 0.732 0.255 -6.542 1.00 0.12 ATOM 639 HB2 TRP 43 1.682 0.783 -7.922 1.00 0.13 ATOM 640 CG TRP 43 2.594 1.207 -6.033 1.00 0.12 ATOM 641 CD1 TRP 43 3.774 1.689 -6.403 1.00 0.13 ATOM 642 HD1 TRP 43 4.296 1.521 -7.336 1.00 0.15 ATOM 643 CD2 TRP 43 2.312 1.548 -4.779 1.00 0.12 ATOM 644 NE1 TRP 43 4.207 2.345 -5.318 1.00 0.13 ATOM 645 HE1 TRP 43 5.066 2.815 -5.290 1.00 0.14 ATOM 646 CE2 TRP 43 3.348 2.303 -4.247 1.00 0.12 ATOM 647 CE3 TRP 43 1.211 1.257 -3.980 1.00 0.11 ATOM 648 HE3 TRP 43 0.396 0.678 -4.368 1.00 0.11 ATOM 649 CZ2 TRP 43 3.285 2.756 -2.946 1.00 0.12 ATOM 650 HZ2 TRP 43 4.098 3.339 -2.539 1.00 0.13 ATOM 651 CZ3 TRP 43 1.156 1.713 -2.679 1.00 0.11 ATOM 652 HZ3 TRP 43 0.299 1.481 -2.063 1.00 0.11 ATOM 653 CH2 TRP 43 2.190 2.461 -2.163 1.00 0.12 ATOM 654 HH2 TRP 43 2.146 2.808 -1.142 1.00 0.13 ATOM 655 C TRP 43 1.324 -2.064 -7.504 1.00 0.11 ATOM 656 O TRP 43 0.970 -2.104 -8.667 1.00 0.13 ATOM 657 N THR 44 0.860 -2.864 -6.577 1.00 0.10 ATOM 658 HN THR 44 1.189 -2.791 -5.654 1.00 0.10 ATOM 659 CA THR 44 -0.167 -3.897 -6.929 1.00 0.10 ATOM 660 HA THR 44 -0.446 -3.791 -7.962 1.00 0.11 ATOM 661 CB THR 44 0.434 -5.291 -6.713 1.00 0.12 ATOM 662 HB THR 44 -0.314 -6.062 -6.741 1.00 0.21 ATOM 663 OG1 THR 44 1.059 -5.222 -5.437 1.00 0.22 ATOM 664 HG1 THR 44 2.009 -5.250 -5.571 1.00 1.01 ATOM 665 CG2 THR 44 1.565 -5.577 -7.698 1.00 0.22 ATOM 666 HG21 THR 44 1.333 -5.141 -8.659 1.00 1.11 ATOM 667 HG22 THR 44 1.686 -6.644 -7.814 1.00 1.03 ATOM 668 HG23 THR 44 2.486 -5.154 -7.328 1.00 1.01 ATOM 669 C THR 44 -1.417 -3.736 -6.051 1.00 0.11 ATOM 670 O THR 44 -1.392 -3.062 -5.040 1.00 0.22 ATOM 671 N TYR 45 -2.483 -4.363 -6.468 1.00 0.09 ATOM 672 HN TYR 45 -2.445 -4.895 -7.292 1.00 0.18 ATOM 673 CA TYR 45 -3.762 -4.276 -5.696 1.00 0.09 ATOM 674 HA TYR 45 -3.565 -3.915 -4.700 1.00 0.08 ATOM 675 CB TYR 45 -4.701 -3.295 -6.431 1.00 0.10 ATOM 676 HB1 TYR 45 -5.121 -3.779 -7.299 1.00 0.11 ATOM 677 HB2 TYR 45 -4.121 -2.432 -6.751 1.00 0.10 ATOM 678 CG TYR 45 -5.858 -2.799 -5.517 1.00 0.10 ATOM 679 CD1 TYR 45 -6.717 -3.679 -4.864 1.00 0.10 ATOM 680 HD1 TYR 45 -6.622 -4.733 -5.007 1.00 0.11 ATOM 681 CD2 TYR 45 -6.056 -1.444 -5.345 1.00 0.10 ATOM 682 HD2 TYR 45 -5.411 -0.747 -5.846 1.00 0.11 ATOM 683 CE1 TYR 45 -7.733 -3.199 -4.061 1.00 0.11 ATOM 684 HE1 TYR 45 -8.383 -3.893 -3.551 1.00 0.12 ATOM 685 CE2 TYR 45 -7.076 -0.972 -4.545 1.00 0.11 ATOM 686 HE2 TYR 45 -7.224 0.093 -4.437 1.00 0.11 ATOM 687 CZ TYR 45 -7.919 -1.845 -3.897 1.00 0.11 ATOM 688 OH TYR 45 -8.936 -1.372 -3.094 1.00 0.12 ATOM 689 HH TYR 45 -9.088 -0.451 -3.320 1.00 0.90 ATOM 690 C TYR 45 -4.399 -5.669 -5.627 1.00 0.10 ATOM 691 O TYR 45 -4.573 -6.322 -6.638 1.00 0.10 ATOM 692 N ASP 46 -4.731 -6.090 -4.433 1.00 0.10 ATOM 693 HN ASP 46 -4.566 -5.526 -3.649 1.00 0.10 ATOM 694 CA ASP 46 -5.366 -7.437 -4.268 1.00 0.12 ATOM 695 HA ASP 46 -5.273 -7.996 -5.183 1.00 0.16 ATOM 696 CB ASP 46 -4.651 -8.187 -3.146 1.00 0.13 ATOM 697 HB1 ASP 46 -5.016 -7.846 -2.190 1.00 0.11 ATOM 698 HB2 ASP 46 -3.587 -8.010 -3.207 1.00 0.16 ATOM 699 CG ASP 46 -4.923 -9.686 -3.285 1.00 0.17 ATOM 700 OD1 ASP 46 -4.095 -10.433 -2.789 1.00 0.24 ATOM 701 OD2 ASP 46 -5.941 -10.000 -3.878 1.00 0.21 ATOM 702 C ASP 46 -6.852 -7.281 -3.913 1.00 0.13 ATOM 703 O ASP 46 -7.242 -7.435 -2.773 1.00 0.19 ATOM 704 N ASP 47 -7.649 -6.981 -4.900 1.00 0.17 ATOM 705 HN ASP 47 -7.295 -6.868 -5.806 1.00 0.22 ATOM 706 CA ASP 47 -9.109 -6.810 -4.634 1.00 0.20 ATOM 707 HA ASP 47 -9.246 -6.095 -3.840 1.00 0.19 ATOM 708 CB ASP 47 -9.791 -6.294 -5.899 1.00 0.26 ATOM 709 HB1 ASP 47 -9.647 -6.998 -6.705 1.00 0.31 ATOM 710 HB2 ASP 47 -9.369 -5.340 -6.179 1.00 0.28 ATOM 711 CG ASP 47 -11.289 -6.128 -5.634 1.00 0.43 ATOM 712 OD1 ASP 47 -11.598 -5.667 -4.549 1.00 1.16 ATOM 713 OD2 ASP 47 -12.038 -6.471 -6.534 1.00 1.14 ATOM 714 C ASP 47 -9.737 -8.147 -4.225 1.00 0.22 ATOM 715 O ASP 47 -10.926 -8.229 -3.984 1.00 0.31 ATOM 716 N ALA 48 -8.925 -9.166 -4.155 1.00 0.21 ATOM 717 HN ALA 48 -7.973 -9.055 -4.357 1.00 0.24 ATOM 718 CA ALA 48 -9.462 -10.504 -3.768 1.00 0.23 ATOM 719 HA ALA 48 -10.411 -10.661 -4.251 1.00 0.25 ATOM 720 CB ALA 48 -8.482 -11.586 -4.218 1.00 0.29 ATOM 721 HB1 ALA 48 -9.028 -12.441 -4.589 1.00 1.10 ATOM 722 HB2 ALA 48 -7.867 -11.892 -3.385 1.00 1.04 ATOM 723 HB3 ALA 48 -7.850 -11.200 -5.004 1.00 1.02 ATOM 724 C ALA 48 -9.648 -10.586 -2.247 1.00 0.22 ATOM 725 O ALA 48 -10.559 -11.232 -1.768 1.00 0.30 ATOM 726 N THR 49 -8.779 -9.924 -1.525 1.00 0.19 ATOM 727 HN THR 49 -8.064 -9.414 -1.959 1.00 0.21 ATOM 728 CA THR 49 -8.885 -9.951 -0.032 1.00 0.21 ATOM 729 HA THR 49 -9.858 -10.307 0.256 1.00 0.23 ATOM 730 CB THR 49 -7.816 -10.896 0.527 1.00 0.26 ATOM 731 HB THR 49 -7.741 -10.834 1.598 1.00 0.36 ATOM 732 OG1 THR 49 -6.605 -10.487 -0.101 1.00 0.38 ATOM 733 HG1 THR 49 -6.075 -11.270 -0.262 1.00 0.95 ATOM 734 CG2 THR 49 -8.041 -12.334 0.069 1.00 0.42 ATOM 735 HG21 THR 49 -8.099 -12.986 0.929 1.00 1.12 ATOM 736 HG22 THR 49 -7.223 -12.649 -0.561 1.00 1.14 ATOM 737 HG23 THR 49 -8.963 -12.400 -0.488 1.00 1.01 ATOM 738 C THR 49 -8.669 -8.546 0.543 1.00 0.18 ATOM 739 O THR 49 -8.332 -8.391 1.700 1.00 0.20 ATOM 740 N LYS 50 -8.863 -7.553 -0.281 1.00 0.15 ATOM 741 HN LYS 50 -9.124 -7.723 -1.208 1.00 0.15 ATOM 742 CA LYS 50 -8.673 -6.154 0.203 1.00 0.14 ATOM 743 HA LYS 50 -8.752 -5.480 -0.631 1.00 0.14 ATOM 744 CB LYS 50 -9.751 -5.817 1.230 1.00 0.18 ATOM 745 HB1 LYS 50 -9.616 -4.802 1.575 1.00 0.20 ATOM 746 HB2 LYS 50 -9.674 -6.491 2.071 1.00 0.23 ATOM 747 CG LYS 50 -11.129 -5.961 0.582 1.00 0.29 ATOM 748 HG1 LYS 50 -11.299 -6.993 0.314 1.00 0.80 ATOM 749 HG2 LYS 50 -11.176 -5.351 -0.308 1.00 0.71 ATOM 750 CD LYS 50 -12.198 -5.506 1.578 1.00 0.81 ATOM 751 HD1 LYS 50 -12.012 -4.481 1.866 1.00 1.51 ATOM 752 HD2 LYS 50 -12.164 -6.131 2.456 1.00 1.39 ATOM 753 CE LYS 50 -13.574 -5.614 0.921 1.00 1.46 ATOM 754 HE1 LYS 50 -13.468 -6.004 -0.079 1.00 1.98 ATOM 755 HE2 LYS 50 -14.030 -4.636 0.871 1.00 2.02 ATOM 756 NZ LYS 50 -14.455 -6.522 1.707 1.00 2.16 ATOM 757 HZ1 LYS 50 -14.412 -6.262 2.713 1.00 2.54 ATOM 758 HZ2 LYS 50 -15.435 -6.432 1.368 1.00 2.63 ATOM 759 HZ3 LYS 50 -14.136 -7.504 1.588 1.00 2.55 ATOM 760 C LYS 50 -7.292 -6.011 0.844 1.00 0.13 ATOM 761 O LYS 50 -7.177 -5.682 2.009 1.00 0.16 ATOM 762 N THR 51 -6.281 -6.263 0.065 1.00 0.11 ATOM 763 HN THR 51 -6.434 -6.522 -0.869 1.00 0.12 ATOM 764 CA THR 51 -4.889 -6.162 0.598 1.00 0.11 ATOM 765 HA THR 51 -4.890 -5.593 1.512 1.00 0.12 ATOM 766 CB THR 51 -4.384 -7.592 0.882 1.00 0.13 ATOM 767 HB THR 51 -4.553 -8.249 0.050 1.00 0.25 ATOM 768 OG1 THR 51 -5.130 -8.012 2.018 1.00 0.28 ATOM 769 HG1 THR 51 -4.617 -7.807 2.803 1.00 0.93 ATOM 770 CG2 THR 51 -2.920 -7.636 1.332 1.00 0.23 ATOM 771 HG21 THR 51 -2.867 -7.958 2.362 1.00 1.01 ATOM 772 HG22 THR 51 -2.472 -6.666 1.243 1.00 1.05 ATOM 773 HG23 THR 51 -2.376 -8.335 0.716 1.00 1.04 ATOM 774 C THR 51 -3.986 -5.468 -0.440 1.00 0.09 ATOM 775 O THR 51 -3.756 -5.993 -1.510 1.00 0.09 ATOM 776 N PHE 52 -3.492 -4.302 -0.099 1.00 0.07 ATOM 777 HN PHE 52 -3.678 -3.914 0.782 1.00 0.07 ATOM 778 CA PHE 52 -2.612 -3.587 -1.056 1.00 0.07 ATOM 779 HA PHE 52 -3.012 -3.678 -2.047 1.00 0.07 ATOM 780 CB PHE 52 -2.538 -2.118 -0.675 1.00 0.07 ATOM 781 HB1 PHE 52 -1.506 -1.813 -0.607 1.00 0.08 ATOM 782 HB2 PHE 52 -3.018 -1.964 0.280 1.00 0.07 ATOM 783 CG PHE 52 -3.244 -1.271 -1.736 1.00 0.07 ATOM 784 CD1 PHE 52 -2.576 -0.848 -2.875 1.00 0.08 ATOM 785 HD1 PHE 52 -1.538 -1.112 -3.020 1.00 0.08 ATOM 786 CD2 PHE 52 -4.560 -0.919 -1.568 1.00 0.08 ATOM 787 HD2 PHE 52 -5.098 -1.292 -0.727 1.00 0.08 ATOM 788 CE1 PHE 52 -3.231 -0.077 -3.819 1.00 0.09 ATOM 789 HE1 PHE 52 -2.729 0.202 -4.734 1.00 0.10 ATOM 790 CE2 PHE 52 -5.206 -0.146 -2.498 1.00 0.09 ATOM 791 HE2 PHE 52 -6.236 0.133 -2.339 1.00 0.10 ATOM 792 CZ PHE 52 -4.543 0.280 -3.621 1.00 0.09 ATOM 793 HZ PHE 52 -5.040 0.925 -4.329 1.00 0.11 ATOM 794 C PHE 52 -1.210 -4.186 -0.984 1.00 0.07 ATOM 795 O PHE 52 -0.873 -4.856 -0.027 1.00 0.09 ATOM 796 N THR 53 -0.418 -3.943 -1.981 1.00 0.07 ATOM 797 HN THR 53 -0.725 -3.417 -2.748 1.00 0.08 ATOM 798 CA THR 53 0.960 -4.492 -1.948 1.00 0.08 ATOM 799 HA THR 53 1.348 -4.420 -0.946 1.00 0.09 ATOM 800 CB THR 53 0.918 -5.962 -2.364 1.00 0.10 ATOM 801 HB THR 53 0.488 -6.091 -3.339 1.00 0.11 ATOM 802 OG1 THR 53 0.129 -6.597 -1.363 1.00 0.14 ATOM 803 HG1 THR 53 -0.525 -7.145 -1.804 1.00 0.81 ATOM 804 CG2 THR 53 2.295 -6.619 -2.267 1.00 0.12 ATOM 805 HG21 THR 53 2.527 -7.118 -3.196 1.00 1.03 ATOM 806 HG22 THR 53 2.297 -7.341 -1.465 1.00 1.02 ATOM 807 HG23 THR 53 3.046 -5.868 -2.070 1.00 1.00 ATOM 808 C THR 53 1.862 -3.707 -2.896 1.00 0.09 ATOM 809 O THR 53 1.480 -3.394 -4.002 1.00 0.13 ATOM 810 N VAL 54 3.040 -3.402 -2.431 1.00 0.09 ATOM 811 HN VAL 54 3.299 -3.676 -1.524 1.00 0.13 ATOM 812 CA VAL 54 3.999 -2.641 -3.279 1.00 0.10 ATOM 813 HA VAL 54 3.680 -2.674 -4.311 1.00 0.10 ATOM 814 CB VAL 54 4.040 -1.187 -2.798 1.00 0.10 ATOM 815 HB VAL 54 3.035 -0.795 -2.741 1.00 0.11 ATOM 816 CG1 VAL 54 4.685 -1.143 -1.422 1.00 0.12 ATOM 817 HG11 VAL 54 5.756 -1.253 -1.518 1.00 1.01 ATOM 818 HG12 VAL 54 4.298 -1.947 -0.819 1.00 1.02 ATOM 819 HG13 VAL 54 4.464 -0.202 -0.946 1.00 1.02 ATOM 820 CG2 VAL 54 4.870 -0.339 -3.763 1.00 0.12 ATOM 821 HG21 VAL 54 4.318 -0.180 -4.672 1.00 1.01 ATOM 822 HG22 VAL 54 5.795 -0.839 -3.992 1.00 1.02 ATOM 823 HG23 VAL 54 5.090 0.616 -3.309 1.00 1.02 ATOM 824 C VAL 54 5.385 -3.272 -3.142 1.00 0.11 ATOM 825 O VAL 54 5.709 -3.833 -2.113 1.00 0.11 ATOM 826 N THR 55 6.170 -3.174 -4.172 1.00 0.12 ATOM 827 HN THR 55 5.870 -2.701 -4.977 1.00 0.12 ATOM 828 CA THR 55 7.534 -3.776 -4.109 1.00 0.14 ATOM 829 HA THR 55 7.839 -3.868 -3.075 1.00 0.14 ATOM 830 CB THR 55 7.490 -5.167 -4.742 1.00 0.18 ATOM 831 HB THR 55 7.231 -5.128 -5.785 1.00 0.20 ATOM 832 OG1 THR 55 6.509 -5.876 -3.992 1.00 0.29 ATOM 833 HG1 THR 55 5.725 -5.969 -4.538 1.00 0.88 ATOM 834 CG2 THR 55 8.793 -5.928 -4.522 1.00 0.21 ATOM 835 HG21 THR 55 9.395 -5.421 -3.780 1.00 1.03 ATOM 836 HG22 THR 55 9.343 -5.979 -5.446 1.00 1.05 ATOM 837 HG23 THR 55 8.577 -6.928 -4.181 1.00 1.00 ATOM 838 C THR 55 8.542 -2.902 -4.867 1.00 0.14 ATOM 839 O THR 55 8.412 -2.690 -6.057 1.00 0.18 ATOM 840 N GLU 56 9.527 -2.414 -4.161 1.00 0.13 ATOM 841 HN GLU 56 9.590 -2.607 -3.202 1.00 0.14 ATOM 842 CA GLU 56 10.556 -1.553 -4.826 1.00 0.15 ATOM 843 HA GLU 56 10.068 -0.745 -5.328 1.00 0.17 ATOM 844 CB GLU 56 11.523 -1.014 -3.746 1.00 0.18 ATOM 845 HB1 GLU 56 12.457 -1.554 -3.805 1.00 0.20 ATOM 846 HB2 GLU 56 11.093 -1.178 -2.772 1.00 0.18 ATOM 847 CG GLU 56 11.803 0.499 -3.928 1.00 0.22 ATOM 848 HG1 GLU 56 12.019 0.940 -2.966 1.00 0.82 ATOM 849 HG2 GLU 56 10.951 1.002 -4.355 1.00 0.86 ATOM 850 CD GLU 56 13.017 0.687 -4.841 1.00 1.20 ATOM 851 OE1 GLU 56 12.854 0.428 -6.021 1.00 1.84 ATOM 852 OE2 GLU 56 14.040 1.082 -4.304 1.00 1.95 ATOM 853 C GLU 56 11.341 -2.385 -5.849 1.00 0.18 ATOM 854 OT1 GLU 56 12.267 -1.825 -6.408 1.00 1.12 ATOM 855 OT2 GLU 56 10.965 -3.536 -6.012 1.00 1.10 END noe {====>} nres=3000 {*Estimate greater than the actual number of NOEs.*} class all {====>} set message=off echo=off end ! CaH(i)-NH(j) long range assign (resid 2 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 5 and name HA )(resid 52 and name HN ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 16 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HA )(resid 14 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA )(resid 9 and name HN ) 2.5 0.7 0.2 assign (resid 15 and name HA )(resid 7 and name HN ) 2.5 0.7 0.4 assign (resid 17 and name HA )(resid 5 and name HN ) 2.5 0.7 0.4 assign (resid 43 and name HA )(resid 55 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HA )(resid 46 and name HN ) 3.0 1.2 0.5 assign (resid 53 and name HA )(resid 6 and name HN ) 2.5 0.7 0.4 assign (resid 54 and name HA )(resid 44 and name HN ) 2.5 0.7 0.2 assign (resid 56 and name HA )(resid 42 and name HN ) 3.0 1.2 0.5 !Long range NH(i)-NH(j) assign (resid 3 and name HN )(resid 18 and name HN ) 3.0 1.2 0.5 assign (resid 6 and name HN )(resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 7 and name HN )(resid 14 and name HN ) 3.0 1.2 0.5 assign (resid 8 and name HN )(resid 54 and name HN ) 3.0 1.2 0.5 assign (resid 16 and name HN )(resid 5 and name HN ) 3.0 1.2 0.5 assign (resid 42 and name HN )(resid 55 and name HN ) 3.0 1.2 0.5 assign (resid 44 and name HN )(resid 53 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 4 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 6 and name HN ) 4.0 2.2 1.0 !long range CaH(i)-CaH(j) assign (resid 4 and name HA )(resid 17 and name HA ) 2.5 0.7 0.2 assign (resid 15 and name HA )(resid 6 and name HA ) 2.5 0.7 0.2 assign (resid 19 and name HA )(resid 2 and name HA ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 54 and name HA ) 2.5 0.7 0.2 assign (resid 51 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0 assign (resid 52 and name HA )(resid 45 and name HA ) 2.5 0.7 0.2 assign (resid 53 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0 assign (resid 53 and name HA )(resid 7 and name HA ) 4.0 2.2 1.0 assign (resid 56 and name HA )(resid 41 and name HA1 ) 2.5 1.7 1.2 !# !long range CaH(i)-CbH(j) assign (resid 2 and name HA )(resid 19 and name HB# ) 4.0 3.2 2.0 !# assign (resid 3 and name HA )(resid 50 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HA )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 17 and name HB ) 3.0 1.2 0.3 assign (resid 5 and name HA )(resid 52 and name HB1 ) 3.0 1.2 0.3 assign (resid 5 and name HA )(resid 52 and name HB2 ) 3.0 1.2 0.3 assign (resid 13 and name HA )(resid 7 and name HB1 ) 4.0 2.2 1.0 assign (resid 17 and name HA )(resid 2 and name HB ) 4.0 2.2 2.0 assign (resid 17 and name HA )(resid 4 and name HB1 ) 4.0 2.2 2.0 assign (resid 17 and name HA )(resid 4 and name HB2 ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 40 and name HA )(resid 34 and name HB# ) 4.0 3.7 3.5 !# assign (resid 55 and name HA )(resid 8 and name HB1 ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 8 and name HB2 ) 2.5 0.7 0.2 assign (resid 54 and name HA )(resid 43 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 4 and name HB2 ) 3.0 1.2 0.3 assign (resid 51 and name HA )(resid 4 and name HB1 ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 !Cbh(i)-CbH(j) assign (resid 3 and name HB1 )(resid 46 and name HB1 ) 4.0 2.2 2.0 assign (resid 26 and name HB# )(resid 3 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 26 and name HB# )(resid 20 and name HB# ) 2.5 3.7 3.2 ! !# assign (resid 34 and name HB# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0 assign (resid 55 and name HB )(resid 42 and name HB1 ) 4.0 2.2 1.0 assign (resid 55 and name HB )(resid 42 and name HB2 ) 3.0 1.2 0.3 !long range Thr CbH(i)-NH(j) assign (resid 17 and name HB )(resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 51 and name HB )(resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HB )(resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 55 and name HB )(resid 42 and name HN ) 4.0 2.2 1.0 !long range CbH(i)-NH(j) assign (resid 3 and name HB2 )(resid 18 and name HN ) 4.0 2.2 2.0 assign (resid 5 and name HB1 )(resid 16 and name HN ) 3.0 1.2 0.5 assign (resid 5 and name HB2 )(resid 16 and name HN ) 4.0 2.2 2.0 assign (resid 5 and name HB1 )(resid 15 and name HN ) 4.0 2.2 2.0 assign (resid 15 and name HB# )(resid 7 and name HN ) 4.0 3.2 2.0 ! assign (resid 39 and name HB )(resid 56 and name HN ) 4.0 2.2 2.0 assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0 assign (resid 56 and name HB1 )(resid 10 and name HN ) 2.5 0.7 0.4 assign (resid 56 and name HB2 )(resid 10 and name HN ) 2.5 0.7 0.4 !other long range assign (resid 5 and name HD2# )(resid 16 and name HG2# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD2# )(resid 30 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 30 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 30 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 30 and name HB1 ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 30 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 5 and name HD2# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 34 and name HN ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD1# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 52 and name HN ) 4.0 3.7 2.5 ! assign (resid 5 and name HD1# )(resid 54 and name HN ) 2.5 2.2 1.9 ! assign (resid 5 and name HD1# )(resid 15 and name HA ) 4.0 3.7 2.5 ! assign (resid 5 and name HD1# )(resid 53 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 54 and name HG1# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 54 and name HG2# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 5 and name HG )(resid 15 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HG2# )(resid 14 and name HN ) 4.0 3.7 2.5 ! assign (resid 6 and name HD# )(resid 15 and name HB# ) 3.0 3.7 2.8 ! !# assign (resid 7 and name HD1# )(resid 15 and name HA ) 3.0 2.7 1.8 ! assign (resid 7 and name HD1# )(resid 16 and name HG2# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD# )(resid 34 and name HN ) 4.0 4.6 3.4 ! assign (resid 7 and name HD1# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 7 and name HD2# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 7 and name HD* )(resid 15 and name HG1 ) 4.0 5.6 5.4 ! !# assign (resid 7 and name HD1# )(resid 15 and name HG2 ) 4.0 4.7 4.5 ! !# assign (resid 7 and name HD2# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD2# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 7 and name HD2# )(resid 39 and name HB ) 4.0 3.7 2.5 ! assign (resid 12 and name HD2# )(resid 37 and name HB1 ) 2.5 2.2 1.7 ! assign (resid 12 and name HD1# )(resid 37 and name HB2 ) 4.0 3.7 3.5 ! assign (resid 12 and name HD2# )(resid 37 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 12 and name HD1# )(resid 37 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 56 and name HG# )(resid 10 and name HN ) 4.0 3.2 2.0 ! !long range Val CbH(i)-NH(j) !assign (resid 54 and name hb) (resid 45 and name hn) 2.5 0.7 0.4 assign (resid 39 and name HG1# )(resid 9 and name HN ) 3.0 2.7 2.0 ! assign (resid 39 and name HG2# )(resid 9 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG1# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 10 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG2# )(resid 10 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG2# )(resid 12 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 12 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG1# )(resid 54 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HG# ) 3.0 3.7 2.8 ! !# assign (resid 39 and name HG1# )(resid 56 and name HB# ) 4.0 4.7 3.5 ! !# !long range Val hg assign (resid 39 and name HG1# )(resid 54 and name HG1# ) 2.5 3.7 3.2 ! !# assign (resid 39 and name HG1# )(resid 54 and name HG2# ) 2.5 3.7 3.2 ! !# assign (resid 39 and name HG1# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 39 and name HG2# )(resid 34 and name HB# ) 4.0 5.2 5.0 ! !# assign (resid 39 and name HG1# )(resid 7 and name HA ) 4.0 3.7 2.5 ! assign (resid 54 and name HG1# )(resid 5 and name HB2 ) 4.0 3.7 3.5 ! assign (resid 54 and name HG1# )(resid 7 and name HD2# ) 2.5 3.7 3.2 ! !# assign (resid 54 and name HG2# )(resid 7 and name HD2# ) 4.0 5.2 4.0 ! !# assign (resid 54 and name HG1# )(resid 7 and name HG ) 3.0 2.7 1.8 ! assign (resid 54 and name HG2# )(resid 7 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 54 and name HG1# )(resid 8 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG1# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 54 and name HG2# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 54 and name HG1# )(resid 39 and name HB ) 4.0 3.7 3.5 ! assign (resid 54 and name HG2# )(resid 40 and name HA ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 41 and name HN ) 2.5 2.2 1.9 ! assign (resid 54 and name HG1# )(resid 41 and name HN ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 41 and name HA1 ) 4.0 4.7 3.5 ! !# assign (resid 54 and name HG2# )(resid 41 and name HA2 ) 4.0 4.7 4.5 ! !# assign (resid 54 and name HG2# )(resid 42 and name HN ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 43 and name HA ) 3.0 2.7 1.8 ! !long range Thr hg2# assign (resid 2 and name HG2# )(resid 18 and name HN ) 2.5 2.2 1.9 ! assign (resid 2 and name HG2# )(resid 17 and name HA ) 4.0 3.7 2.5 ! assign (resid 2 and name HG2# )(resid 19 and name HG# ) 4.0 4.7 3.5 ! !# assign (resid 16 and name HG2# )(resid 5 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 5 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 16 and name HG2# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 17 and name HG2# )(resid 4 and name HA ) 3.0 2.7 1.8 ! assign (resid 17 and name HG2# )(resid 4 and name HN ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 3 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 3 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 18 and name HG2# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 18 and name HG2# )(resid 29 and name HG1# ) 3.0 4.2 3.3 ! !# assign (resid 18 and name HG2# )(resid 29 and name HG2# ) 4.0 5.2 4.0 ! !# assign (resid 18 and name HG2# )(resid 29 and name HB ) 3.0 2.7 1.8 ! assign (resid 25 and name HB )(resid 28 and name HD# ) 4.0 3.2 2.0 !# assign (resid 25 and name HB )(resid 28 and name HE# ) 4.0 3.2 2.0 !# assign (resid 51 and name HG2# )(resid 4 and name HB1 ) 3.0 2.7 1.8 ! assign (resid 51 and name HG2# )(resid 4 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 51 and name HG2# )(resid 5 and name HA ) 4.0 3.7 2.5 ! assign (resid 51 and name HG2# )(resid 6 and name HG1# ) 4.0 4.7 3.5 ! !# assign (resid 53 and name HG2# )(resid 6 and name HB ) 3.0 2.7 1.8 ! assign (resid 53 and name HG2# )(resid 7 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 8 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 8 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 55 and name HG2# )(resid 8 and name HN ) 3.0 2.7 2.0 ! !Long range aromatics !Tyr-3 assign (resid 3 and name HD1 )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HE1 )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 3 and name HD1 )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HD2 )(resid 45 and name HE1 ) 3.0 1.2 0.3 assign (resid 3 and name HE2 )(resid 45 and name HE1 ) 4.0 2.2 1.0 assign (resid 3 and name HD2 )(resid 50 and name HA ) 3.0 1.2 0.3 assign (resid 3 and name HD2 )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 3 and name HD2 )(resid 50 and name HB1 ) 2.5 0.7 0.2 !Phe-30 assign (resid 30 and name HZ )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 4 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HD1 )(resid 5 and name HB2 ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 5 and name HB2 ) 3.0 1.2 0.3 assign (resid 30 and name HZ )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 16 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 30 and name HZ )(resid 16 and name HG2# ) 4.0 3.7 3.5 !# assign (resid 30 and name HE1 )(resid 16 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 17 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 17 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 17 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 17 and name HB ) 4.0 2.2 2.0 assign (resid 30 and name HE1 )(resid 18 and name HN ) 3.0 1.2 0.5 assign (resid 30 and name HZ )(resid 18 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 18 and name HB ) 3.0 1.2 0.3 assign (resid 30 and name HZ )(resid 18 and name HG2# ) 3.0 2.7 1.8 !# !Tyr-33 assign (resid 33 and name HD1 )(resid 16 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 33 and name HE1 )(resid 16 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 33 and name HD1 )(resid 5 and name HD2# ) 3.0 2.7 1.8 !# assign (resid 33 and name HD1 )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 33 and name HE1 )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 33 and name HD1 )(resid 7 and name HD2# ) 3.0 2.7 1.8 !# assign (resid 33 and name HE1 )(resid 7 and name HD2# ) 3.0 2.7 1.8 !# !Trp-43 assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ2 )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 30 and name HN ) 4.0 2.2 2.0 assign (resid 43 and name HH2 )(resid 31 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HZ2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 31 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HH2 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HZ2 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HA ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HG# ) 4.0 3.2 3.0 !# assign (resid 43 and name HH2 )(resid 34 and name HB# ) 2.5 2.2 1.7 !# assign (resid 43 and name HZ2 )(resid 34 and name HB# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 34 and name HB# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HZ3 )(resid 52 and name HD1 ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 52 and name HD1 ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 52 and name HE1 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 52 and name HA ) 4.0 2.2 2.0 assign (resid 43 and name HE3 )(resid 52 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HZ2 )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 54 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE1 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ2 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ2 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HE3 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ3 )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ3 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# !Phe-45 assign (resid 45 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 45 and name HE2 )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HE2 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HE2 )(resid 52 and name HE2 ) 3.0 1.2 0.3 assign (resid 45 and name HE2 )(resid 52 and name HZ ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HD1 ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HE1 ) 3.0 1.2 0.3 assign (resid 45 and name HD# )(resid 52 and name HA ) 3.0 3.2 2.3 ! !Phe-52 assign (resid 52 and name HD1 )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 52 and name HD2 )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 52 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HZ )(resid 23 and name HB# ) 3.0 2.7 1.8 !# assign (resid 52 and name HZ )(resid 23 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 26 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HE2 )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 52 and name HZ )(resid 26 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HE1 )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HE2 )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HZ )(resid 27 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HE1 )(resid 27 and name HG2 ) 3.0 2.2 1.3 !# assign (resid 52 and name HE# )(resid 27 and name HG1 ) 3.0 4.2 3.3 ! !# assign (resid 52 and name HZ )(resid 27 and name HG1 ) 3.0 2.2 1.3 !# assign (resid 52 and name HZ )(resid 27 and name HA ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 30 and name HB1 ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 30 and name HZ ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HD# )(resid 45 and name HB2 ) 3.0 3.2 2.3 ! assign (resid 52 and name HD# )(resid 45 and name HB1 ) 4.0 4.2 3.0 ! assign (resid 52 and name HE1 )(resid 45 and name HB2 ) 3.0 1.2 0.3 assign (resid 52 and name HE# )(resid 45 and name HB1 ) 4.0 4.2 3.0 ! assign (resid 52 and name HD1 )(resid 45 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 45 and name HA ) 4.0 2.2 1.0 !Ile assign (resid 6 and name HD# )(resid 53 and name HA ) 4.0 3.7 2.5 ! assign (resid 6 and name HB )(resid 53 and name HA ) 3.0 1.2 0.3 !Noes involving side chain amides assign (resid 8 and name HD21 )(resid 53 and name HG2# ) 3.0 3.7 2.0 ! !# assign (resid 8 and name HD22 )(resid 53 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD21 )(resid 55 and name HG2# ) 3.0 3.7 2.0 ! !# assign (resid 8 and name HD22 )(resid 55 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD21 )(resid 55 and name HN ) 4.0 3.2 2.0 ! !!!Short range NOEs !CaH(i)-NH(i+1) assign (resid 1 and name HA )(resid 2 and name HN ) 2.5 0.7 0.2 assign (resid 2 and name HA )(resid 3 and name HN ) 2.5 0.7 0.2 assign (resid 3 and name HA )(resid 4 and name HN ) 2.5 0.7 0.2 assign (resid 4 and name HA )(resid 5 and name HN ) 2.5 0.7 0.2 assign (resid 5 and name HA )(resid 6 and name HN ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 7 and name HN ) 2.5 0.7 0.2 assign (resid 7 and name HA )(resid 8 and name HN ) 2.5 0.7 0.2 assign (resid 8 and name HA )(resid 9 and name HN ) 2.5 0.7 0.2 assign (resid 9 and name HA1 )(resid 10 and name HN ) 2.5 1.7 1.2 ! assign (resid 9 and name HA2 )(resid 10 and name HN ) 2.5 1.7 1.2 ! assign (resid 10 and name HA )(resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 11 and name HA )(resid 12 and name HN ) 3.0 1.2 0.5 assign (resid 12 and name HA )(resid 13 and name HN ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 14 and name HN ) 2.5 0.7 0.2 assign (resid 14 and name HA1 )(resid 15 and name HN ) 2.5 1.7 1.2 ! assign (resid 14 and name HA2 )(resid 15 and name HN ) 2.5 1.7 1.2 ! assign (resid 15 and name HA )(resid 16 and name HN ) 2.5 0.7 0.2 assign (resid 16 and name HA )(resid 17 and name HN ) 3.0 1.2 0.5 assign (resid 17 and name HA )(resid 18 and name HN ) 2.5 0.7 0.2 assign (resid 18 and name HA )(resid 19 and name HN ) 2.5 0.7 0.2 assign (resid 19 and name HA )(resid 20 and name HN ) 2.5 0.7 0.2 assign (resid 20 and name HA )(resid 21 and name HN ) 2.5 0.7 0.2 assign (resid 21 and name HN )(resid 22 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HA )(resid 23 and name HN ) 2.5 0.7 0.2 assign (resid 23 and name HA )(resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HA )(resid 25 and name HN ) 4.0 2.2 1.0 assign (resid 25 and name HA )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HA )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5 assign (resid 34 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 37 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5 assign (resid 38 and name HA1 )(resid 39 and name HN ) 3.0 2.2 1.5 ! assign (resid 38 and name HA2 )(resid 39 and name HN ) 3.0 2.2 1.5 ! assign (resid 39 and name HA )(resid 40 and name HN ) 3.0 1.2 0.5 assign (resid 40 and name HA )(resid 41 and name HN ) 2.5 0.7 0.2 assign (resid 41 and name HA1 )(resid 42 and name HN ) 2.5 1.7 1.2 ! assign (resid 41 and name HA2 )(resid 42 and name HN ) 3.0 2.2 1.5 ! assign (resid 42 and name HA )(resid 43 and name HN ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 44 and name HN ) 2.5 0.7 0.2 assign (resid 44 and name HA )(resid 45 and name HN ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 46 and name HN ) 2.5 0.7 0.2 assign (resid 46 and name HA )(resid 47 and name HN ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 48 and name HN ) 4.0 2.2 2.0 assign (resid 48 and name HA )(resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA )(resid 50 and name HN ) 3.0 1.2 0.5 assign (resid 50 and name HA )(resid 51 and name HN ) 3.0 1.2 0.5 assign (resid 51 and name HA )(resid 52 and name HN ) 2.5 0.7 0.2 assign (resid 52 and name HA )(resid 53 and name HN ) 2.5 0.7 0.2 assign (resid 53 and name HA )(resid 54 and name HN ) 2.5 0.7 0.2 assign (resid 54 and name HA )(resid 55 and name HN ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 56 and name HN ) 2.5 0.7 0.2 !NH(i)-NH(i+1) assign (resid 2 and name HN )(resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 6 and name HN )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HN )(resid 9 and name HN ) 3.0 1.2 0.5 assign (resid 9 and name HN )(resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HN )(resid 11 and name HN ) 2.5 0.7 0.4 assign (resid 11 and name HN )(resid 12 and name HN ) 2.5 0.7 0.4 assign (resid 12 and name HN )(resid 13 and name HN ) 4.0 2.2 1.0 assign (resid 15 and name HN )(resid 16 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HN )(resid 17 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 21 and name HN )(resid 22 and name HN ) 2.5 0.7 0.4 assign (resid 22 and name HN )(resid 23 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HN )(resid 24 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 25 and name HN ) 2.5 0.7 0.4 assign (resid 25 and name HN )(resid 26 and name HN ) 2.5 0.7 0.4 assign (resid 26 and name HN )(resid 27 and name HN ) 2.5 0.7 0.4 assign (resid 27 and name HN )(resid 28 and name HN ) 2.5 0.7 0.4 assign (resid 28 and name HN )(resid 29 and name HN ) 2.5 0.7 0.4 assign (resid 29 and name HN )(resid 30 and name HN ) 2.5 0.7 0.4 assign (resid 30 and name HN )(resid 31 and name HN ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 32 and name HN ) 2.5 0.7 0.4 assign (resid 32 and name HN )(resid 33 and name HN ) 2.5 0.7 0.4 assign (resid 33 and name HN )(resid 34 and name HN ) 2.5 0.7 0.4 assign (resid 34 and name HN )(resid 35 and name HN ) 2.5 0.7 0.4 assign (resid 35 and name HN )(resid 36 and name HN ) 2.5 0.7 0.4 assign (resid 36 and name HN )(resid 37 and name HN ) 2.5 0.7 0.4 assign (resid 37 and name HN )(resid 38 and name HN ) 2.5 0.7 0.4 assign (resid 38 and name HN )(resid 39 and name HN ) 2.5 0.7 0.4 assign (resid 42 and name HN )(resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 44 and name HN )(resid 45 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HN )(resid 48 and name HN ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 49 and name HN ) 3.0 1.2 0.5 assign (resid 49 and name HN )(resid 50 and name HN ) 2.5 0.7 0.2 assign (resid 50 and name HN )(resid 51 and name HN ) 2.5 0.7 0.4 assign (resid 51 and name HN )(resid 52 and name HN ) 4.0 2.2 1.0 assign (resid 55 and name HN )(resid 56 and name HN ) 4.0 2.2 1.0 !CaH-CbH assign (resid 2 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 30 and name HA )(resid 29 and name HB ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 52 and name HB2 ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 53 and name HB ) 4.0 2.2 1.0 assign (resid 49 and name HA )(resid 48 and name HB# ) 4.0 3.5 2.5 !# assign (resid 34 and name HA )(resid 39 and name HB ) 3.0 1.2 0.3 !CaH(i)-NH(i+2) assign (resid 9 and name HA1 )(resid 11 and name HN ) 4.0 3.2 2.0 ! assign (resid 9 and name HA2 )(resid 11 and name HN ) 4.0 3.2 2.0 ! assign (resid 20 and name HA )(resid 22 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HA )(resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 37 and name HN ) 3.0 1.2 0.5 assign (resid 46 and name HA )(resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA )(resid 50 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+3) assign (resid 23 and name HA )(resid 26 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HA )(resid 27 and name HN ) 3.0 1.2 0.5 assign (resid 26 and name HA )(resid 29 and name HN ) 3.0 1.2 0.5 assign (resid 28 and name HA )(resid 31 and name HN ) 3.0 1.2 0.5 assign (resid 30 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5 assign (resid 32 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA )(resid 36 and name HN ) 3.0 1.2 0.5 assign (resid 34 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5 !assign (resid 37 and name ha) (resid 40 and name hn) 4.0 2.2 1.0 !NH(i)-NH(i+2) assign (resid 10 and name HN )(resid 12 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HN )(resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HN )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HN )(resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HN )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HN )(resid 38 and name HN ) 4.0 2.2 1.0 assign (resid 39 and name HN )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HN )(resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HN )(resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 !NH(i)-NH(i+3) assign (resid 9 and name HN )(resid 12 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HN )(resid 30 and name HN ) 4.0 2.2 1.0 !NH(i)-NH(i+5) assign (resid 46 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+4) assign (resid 23 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+5) assign (resid 34 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 51 and name HN ) 4.0 2.2 1.0 !CaH(i)-CbH(i+3) assign (resid 23 and name HA )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 24 and name HA )(resid 27 and name HB2 ) 3.0 1.2 0.3 assign (resid 24 and name HA )(resid 27 and name HB1 ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 29 and name HB ) 3.0 1.2 0.3 assign (resid 28 and name HA )(resid 31 and name HB2 ) 3.0 1.2 0.3 assign (resid 28 and name HA )(resid 31 and name HB1 ) 3.0 1.2 0.3 assign (resid 29 and name HA )(resid 32 and name HB1 ) 3.0 1.2 0.3 assign (resid 29 and name HA )(resid 32 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HA )(resid 33 and name HB1 ) 3.0 1.2 0.3 assign (resid 30 and name HA )(resid 33 and name HB2 ) 3.0 1.2 0.3 assign (resid 31 and name HA )(resid 34 and name HB# ) 3.0 2.7 1.8 !# assign (resid 32 and name HA )(resid 35 and name HB1 ) 3.0 1.2 0.3 assign (resid 32 and name HA )(resid 35 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HA )(resid 36 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HA )(resid 36 and name HB1 ) 4.0 2.2 1.0 assign (resid 34 and name HA )(resid 37 and name HB2 ) 3.0 1.2 0.3 assign (resid 34 and name HA )(resid 37 and name HB1 ) 4.0 2.2 1.0 !CaH(i)-CaH(i+5) assign (resid 8 and name HA )(resid 13 and name HA ) 3.0 1.2 0.5 !CbH(i)-CbH(j) short range assign (resid 51 and name HB )(resid 46 and name HB1 ) 3.0 1.2 0.3 assign (resid 51 and name HB )(resid 46 and name HB2 ) 4.0 2.2 1.0 !CbH-NH assign (resid 49 and name HN )(resid 46 and name HB1 ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 48 and name HB# ) 4.0 3.7 2.5 !# !Others assign (resid 6 and name HB )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HB# )(resid 39 and name HN ) 4.0 3.7 2.5 ! assign (resid 37 and name HB1 )(resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HB# )(resid 26 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 22 and name HB2 )(resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HB# )(resid 22 and name HN ) 3.0 2.7 2.0 ! !Thr hg2#(i) to j assign (resid 2 and name HG2# )(resid 3 and name HN ) 2.5 2.2 1.7 ! assign (resid 11 and name HG2# )(resid 12 and name HN ) 4.0 3.7 2.5 ! assign (resid 11 and name HG2# )(resid 10 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 16 and name HG2# )(resid 17 and name HA ) 4.0 3.7 3.5 ! assign (resid 16 and name HG2# )(resid 17 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 3.7 2.5 ! assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 17 and name HA ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 19 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 20 and name HN ) 4.0 3.7 2.5 ! assign (resid 18 and name HG2# )(resid 19 and name HA ) 4.0 3.7 3.5 ! assign (resid 25 and name HG2# )(resid 26 and name HN ) 4.0 3.7 2.5 ! assign (resid 25 and name HG2# )(resid 22 and name HN ) 4.0 3.7 2.5 ! assign (resid 25 and name HG2# )(resid 21 and name HN ) 4.0 3.7 2.5 ! assign (resid 49 and name HG2# )(resid 50 and name HN ) 4.0 3.7 2.5 ! assign (resid 49 and name HG2# )(resid 48 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 49 and name HG2# )(resid 48 and name HN ) 4.0 3.7 3.5 ! assign (resid 49 and name HG2# )(resid 46 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 51 and name HG2# )(resid 52 and name HN ) 2.5 2.2 1.7 ! assign (resid 51 and name HG2# )(resid 46 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 54 and name HN ) 2.5 2.2 1.7 ! assign (resid 53 and name HG2# )(resid 55 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 53 and name HA )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 55 and name HG2# )(resid 56 and name HN ) 3.0 2.7 2.0 ! !Val hg(i)-Others assign (resid 54 and name HG1# )(resid 55 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG2# )(resid 55 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG2# )(resid 56 and name HG# ) 4.0 4.7 4.5 ! !# assign (resid 54 and name HG1# )(resid 56 and name HG# ) 4.0 4.7 3.5 ! !# assign (resid 39 and name HG2# )(resid 38 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 40 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG2# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 29 and name HG1# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 29 and name HG2# )(resid 28 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG1# )(resid 30 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG1# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 21 and name HG1# )(resid 22 and name HN ) 3.0 2.7 1.8 ! !Ile assign (resid 6 and name HG2# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 6 and name HG2# )(resid 8 and name HB# ) 4.0 4.7 3.5 ! !# !NOEs involving side chain amide groups assign (resid 37 and name HD21 )(resid 33 and name HA ) 4.0 3.2 1.0 ! assign (resid 37 and name HD21 )(resid 34 and name HA ) 4.0 3.2 2.0 ! assign (resid 37 and name HD21 )(resid 36 and name HB1 ) 4.0 3.2 1.0 ! assign (resid 8 and name HD21 )(resid 6 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD22 )(resid 6 and name HG2# ) 4.0 4.7 2.5 ! !# !Aromatic NOEs assign (resid 30 and name HD1 )(resid 29 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 30 and name HE1 )(resid 29 and name HG1# ) 4.0 3.7 3.5 !# assign (resid 30 and name HE2 )(resid 29 and name HG1# ) 4.0 3.7 3.5 !# assign (resid 30 and name HD2 )(resid 27 and name HA ) 4.0 2.2 1.0 assign (resid 33 and name HD1 )(resid 37 and name HD21 ) 4.0 3.2 1.0 !# assign (resid 33 and name HD1 )(resid 37 and name HD22 ) 4.0 3.2 1.0 !# assign (resid 33 and name HD1 )(resid 34 and name HA ) 2.5 0.7 0.2 assign (resid 33 and name HD1 )(resid 34 and name HN ) 2.5 0.7 0.2 assign (resid 33 and name HE1 )(resid 34 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HD1 )(resid 34 and name HB# ) 4.0 3.7 2.5 !# assign (resid 43 and name HD1 )(resid 42 and name HA ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 47 and name HA ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 50 and name HA ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 47 and name HB2 ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 47 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 41 and name HN ) 2.5 0.7 0.2 assign (resid 43 and name HD1 )(resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HD1 )(resid 42 and name HB2 ) 4.0 2.2 1.0 assign (resid 52 and name HD1 )(resid 53 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HD2 )(resid 51 and name HG2# ) 4.0 3.7 3.5 !# assign (resid 52 and name HD2 )(resid 51 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD1 )(resid 52 and name HA ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HA ) 3.0 1.2 0.3 !Leu HD* assign (resid 5 and name HG )(resid 7 and name HA ) 4.0 2.2 1.0 assign (resid 5 and name HD1# )(resid 7 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 7 and name HG ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 7 and name HG ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 7 and name HD1# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD2# )(resid 7 and name HD2# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD2# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 7 and name HD* )(resid 8 and name HA ) 4.0 4.6 4.4 ! assign (resid 7 and name HD* )(resid 5 and name HB2 ) 4.0 4.6 3.4 ! assign (resid 12 and name HD1# )(resid 13 and name HN ) 3.0 2.7 1.8 ! assign (resid 12 and name HD2# )(resid 13 and name HN ) 4.0 3.7 3.5 ! !Lys assign (resid 13 and name HG# )(resid 8 and name HA ) 2.5 1.7 1.2 ! assign (resid 13 and name HD# )(resid 8 and name HA ) 4.0 3.2 2.0 ! assign (resid 13 and name HB1 )(resid 8 and name HA ) 4.0 2.2 2.0 assign (resid 13 and name HB2 )(resid 8 and name HA ) 4.0 2.2 1.0 !Glu assign (resid 27 and name HG1 )(resid 24 and name HA ) 3.0 2.2 1.5 ! !Intraresidue !Ha-NH assign (resid 2 and name HN )(resid 2 and name HA ) 3.0 1.2 0.5 assign (resid 3 and name HN )(resid 3 and name HA ) 3.0 1.2 0.5 assign (resid 4 and name HN )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HA ) 3.0 1.2 0.5 assign (resid 6 and name HN )(resid 6 and name HA ) 2.5 0.7 0.2 assign (resid 7 and name HN )(resid 7 and name HA ) 3.0 1.2 0.5 assign (resid 8 and name HN )(resid 8 and name HA ) 3.0 1.2 0.5 assign (resid 10 and name HN )(resid 10 and name HA ) 4.0 2.2 1.0 assign (resid 11 and name HN )(resid 11 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HN )(resid 12 and name HA ) 3.0 1.2 0.5 assign (resid 13 and name HN )(resid 13 and name HA ) 3.0 1.2 0.5 assign (resid 15 and name HN )(resid 15 and name HA ) 3.0 1.2 0.5 assign (resid 16 and name HN )(resid 16 and name HA ) 3.0 1.2 0.5 assign (resid 17 and name HN )(resid 17 and name HA ) 3.0 1.2 0.5 assign (resid 18 and name HN )(resid 18 and name HA ) 3.0 1.2 0.5 assign (resid 19 and name HN )(resid 19 and name HA ) 4.0 2.2 1.0 assign (resid 20 and name HN )(resid 20 and name HA ) 3.0 1.2 0.5 assign (resid 21 and name HN )(resid 21 and name HA ) 3.0 1.2 0.5 assign (resid 22 and name HN )(resid 22 and name HA ) 3.0 1.2 0.5 assign (resid 23 and name HN )(resid 23 and name HA ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 24 and name HA ) 3.0 1.2 0.5 assign (resid 25 and name HN )(resid 25 and name HA ) 3.0 1.2 0.5 assign (resid 26 and name HN )(resid 26 and name HA ) 3.0 1.2 0.5 assign (resid 27 and name HN )(resid 27 and name HA ) 2.5 0.7 0.4 assign (resid 28 and name HN )(resid 28 and name HA ) 3.0 1.2 0.5 assign (resid 29 and name HN )(resid 29 and name HA ) 3.0 1.2 0.5 assign (resid 30 and name HN )(resid 30 and name HA ) 3.0 1.2 0.5 assign (resid 31 and name HN )(resid 31 and name HA ) 3.0 1.2 0.5 assign (resid 32 and name HN )(resid 32 and name HA ) 3.0 1.2 0.5 assign (resid 33 and name HN )(resid 33 and name HA ) 2.5 0.7 0.4 assign (resid 34 and name HN )(resid 34 and name HA ) 2.5 0.7 0.4 assign (resid 35 and name HN )(resid 35 and name HA ) 3.0 1.2 0.5 assign (resid 36 and name HN )(resid 36 and name HA ) 2.5 0.7 0.4 assign (resid 37 and name HN )(resid 37 and name HA ) 3.0 1.2 0.5 assign (resid 39 and name HN )(resid 39 and name HA ) 3.0 1.2 0.5 assign (resid 40 and name HN )(resid 40 and name HA ) 3.0 1.2 0.5 assign (resid 42 and name HN )(resid 42 and name HA ) 3.0 1.2 0.5 assign (resid 43 and name HN )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 44 and name HN )(resid 44 and name HA ) 3.0 1.2 0.5 assign (resid 45 and name HN )(resid 45 and name HA ) 4.0 2.2 1.0 assign (resid 46 and name HN )(resid 46 and name HA ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HA ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 48 and name HA ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 49 and name HA ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 50 and name HA ) 2.5 0.7 0.4 assign (resid 51 and name HN )(resid 51 and name HA ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 52 and name HA ) 4.0 2.2 1.0 assign (resid 53 and name HN )(resid 53 and name HA ) 3.0 1.2 0.5 assign (resid 54 and name HN )(resid 54 and name HA ) 3.0 1.2 0.5 assign (resid 55 and name HN )(resid 55 and name HA ) 3.0 1.2 0.5 assign (resid 56 and name HN )(resid 56 and name HA ) 3.0 1.2 0.5 !Ha-Hn Gly assign (resid 9 and name HA1 )(resid 9 and name HN ) 2.5 1.3 0.8 ! assign (resid 9 and name HA2 )(resid 9 and name HN ) 3.0 1.8 1.1 ! assign (resid 14 and name HA1 )(resid 14 and name HN ) 3.0 1.8 1.1 ! assign (resid 14 and name HA2 )(resid 14 and name HN ) 3.0 1.8 1.1 ! assign (resid 38 and name HA1 )(resid 38 and name HN ) 3.0 1.8 1.1 ! assign (resid 38 and name HA2 )(resid 38 and name HN ) 2.5 1.3 0.8 ! assign (resid 41 and name HA1 )(resid 41 and name HN ) 2.5 1.3 0.8 ! assign (resid 41 and name HA2 )(resid 41 and name HN ) 3.0 1.8 1.1 ! !CaH-CbH assign (resid 1 and name HA )(resid 1 and name HB# ) 3.0 2.2 1.3 !# assign (resid 2 and name HA )(resid 2 and name HB ) 4.0 2.2 1.0 assign (resid 3 and name HA )(resid 3 and name HB1 ) 2.5 0.7 0.2 assign (resid 3 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 4 and name HB1 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 4 and name HB2 ) 2.5 0.7 0.2 assign (resid 5 and name HA )(resid 5 and name HB1 ) 4.0 2.2 1.0 assign (resid 5 and name HA )(resid 5 and name HB2 ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 6 and name HB ) 3.0 1.2 0.3 assign (resid 7 and name HA )(resid 7 and name HB2 ) 4.0 2.2 1.0 assign (resid 7 and name HA )(resid 7 and name HB1 ) 2.5 0.7 0.2 assign (resid 8 and name HA )(resid 8 and name HB# ) 3.0 2.2 1.3 !# assign (resid 10 and name HA )(resid 10 and name HB# ) 4.0 3.2 2.0 !# assign (resid 11 and name HA )(resid 11 and name HB ) 4.0 2.2 1.0 assign (resid 12 and name HA )(resid 12 and name HB1 ) 4.0 2.2 1.0 assign (resid 12 and name HA )(resid 12 and name HB2 ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 13 and name HB1 ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 13 and name HB2 ) 4.0 2.2 1.0 assign (resid 16 and name HA )(resid 16 and name HB ) 2.5 0.7 0.2 assign (resid 17 and name HA )(resid 17 and name HB ) 2.5 0.7 0.2 assign (resid 18 and name HA )(resid 18 and name HB ) 2.5 0.7 0.2 assign (resid 21 and name HA )(resid 21 and name HB ) 2.5 0.7 0.2 assign (resid 22 and name HA )(resid 22 and name HB1 ) 2.5 0.7 0.2 assign (resid 22 and name HA )(resid 22 and name HB2 ) 2.5 0.7 0.2 assign (resid 25 and name HA )(resid 25 and name HB ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 27 and name HB2 ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 27 and name HB1 ) 2.5 0.7 0.2 assign (resid 28 and name HA )(resid 28 and name HB# ) 3.0 2.2 1.3 !# assign (resid 29 and name HA )(resid 29 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HA )(resid 30 and name HB1 ) 2.5 0.7 0.2 assign (resid 30 and name HA )(resid 30 and name HB2 ) 4.0 2.2 1.0 assign (resid 31 and name HA )(resid 31 and name HB1 ) 3.0 1.2 0.3 assign (resid 31 and name HA )(resid 31 and name HB2 ) 2.5 0.7 0.2 assign (resid 32 and name HA )(resid 32 and name HB1 ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 32 and name HB2 ) 2.5 0.7 0.2 assign (resid 33 and name HA )(resid 33 and name HB# ) 3.0 2.2 1.3 !# assign (resid 35 and name HA )(resid 35 and name HB# ) 3.0 2.2 1.3 !# assign (resid 36 and name HA )(resid 36 and name HB2 ) 4.0 2.2 1.0 assign (resid 36 and name HA )(resid 36 and name HB1 ) 2.5 0.7 0.2 assign (resid 37 and name HA )(resid 37 and name HB2 ) 4.0 2.2 1.0 assign (resid 37 and name HA )(resid 37 and name HB1 ) 2.5 0.7 0.2 assign (resid 39 and name HA )(resid 39 and name HB ) 4.0 2.2 1.0 assign (resid 40 and name HA )(resid 40 and name HB1 ) 2.5 0.7 0.2 assign (resid 40 and name HA )(resid 40 and name HB2 ) 4.0 2.2 1.0 assign (resid 42 and name HA )(resid 42 and name HB1 ) 2.5 0.7 0.2 assign (resid 42 and name HA )(resid 42 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HA )(resid 43 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 43 and name HB2 ) 4.0 2.2 1.0 assign (resid 44 and name HA )(resid 44 and name HB ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 45 and name HB2 ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 45 and name HB1 ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 46 and name HB1 ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 46 and name HB2 ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 47 and name HB2 ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 47 and name HB1 ) 4.0 2.2 1.0 assign (resid 50 and name HA )(resid 50 and name HB1 ) 2.5 0.7 0.2 assign (resid 50 and name HA )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 51 and name HB ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 52 and name HB# ) 2.5 1.7 1.2 !# assign (resid 53 and name HA )(resid 53 and name HB ) 4.0 2.2 1.0 assign (resid 54 and name HA )(resid 54 and name HB ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 55 and name HB ) 4.0 2.2 1.0 assign (resid 56 and name HA )(resid 56 and name HB# ) 3.0 2.2 1.3 !# !NH-CbH assign (resid 2 and name HN )(resid 2 and name HB ) 2.5 0.7 0.4 assign (resid 3 and name HN )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HN )(resid 3 and name HB2 ) 3.0 1.2 0.5 assign (resid 4 and name HN )(resid 4 and name HB1 ) 2.5 0.7 0.4 assign (resid 4 and name HN )(resid 4 and name HB2 ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HB1 ) 2.5 0.7 0.4 assign (resid 5 and name HN )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 6 and name HN )(resid 6 and name HB ) 3.0 1.2 0.5 assign (resid 7 and name HN )(resid 7 and name HB2 ) 2.5 0.7 0.4 assign (resid 7 and name HN )(resid 7 and name HB1 ) 4.0 2.2 1.0 assign (resid 8 and name HN )(resid 8 and name HB# ) 3.0 1.8 1.1 !# assign (resid 10 and name HN )(resid 10 and name HB# ) 3.0 1.8 1.1 !# assign (resid 11 and name HN )(resid 11 and name HB ) 3.0 1.2 0.5 assign (resid 12 and name HN )(resid 12 and name HB1 ) 3.0 1.2 0.5 assign (resid 12 and name HN )(resid 12 and name HB2 ) 3.0 1.2 0.5 assign (resid 13 and name HN )(resid 13 and name HB1 ) 4.0 2.2 1.0 assign (resid 13 and name HN )(resid 13 and name HB2 ) 2.5 0.7 0.4 assign (resid 15 and name HN )(resid 15 and name HB# ) 3.0 1.8 1.1 !# assign (resid 16 and name HN )(resid 16 and name HB ) 3.0 1.2 0.5 assign (resid 17 and name HN )(resid 17 and name HB ) 4.0 2.2 1.0 assign (resid 18 and name HN )(resid 18 and name HB ) 4.0 2.2 1.0 assign (resid 20 and name HN )(resid 20 and name HB# ) 3.0 2.3 1.6 !# assign (resid 21 and name HN )(resid 21 and name HB ) 3.0 1.2 0.5 assign (resid 22 and name HN )(resid 22 and name HB2 ) 4.0 2.2 1.0 assign (resid 22 and name HN )(resid 22 and name HB1 ) 3.0 1.2 0.5 assign (resid 23 and name HN )(resid 23 and name HB# ) 3.0 2.3 1.6 !# assign (resid 24 and name HN )(resid 24 and name HB# ) 3.0 2.3 1.6 !# assign (resid 25 and name HN )(resid 25 and name HB ) 3.0 1.2 0.5 assign (resid 26 and name HN )(resid 26 and name HB# ) 3.0 2.3 1.6 !# assign (resid 27 and name HN )(resid 27 and name HB2 ) 2.5 0.7 0.4 assign (resid 27 and name HN )(resid 27 and name HB1 ) 3.0 1.2 0.5 assign (resid 28 and name HN )(resid 28 and name HB# ) 3.0 1.8 1.1 !# assign (resid 29 and name HN )(resid 29 and name HB ) 2.5 0.7 0.4 assign (resid 30 and name HN )(resid 30 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HN )(resid 30 and name HB2 ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 31 and name HB2 ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 31 and name HB1 ) 3.0 1.2 0.5 assign (resid 32 and name HN )(resid 32 and name HB1 ) 2.5 0.7 0.4 assign (resid 32 and name HN )(resid 32 and name HB2 ) 4.0 2.2 1.0 assign (resid 33 and name HN )(resid 33 and name HB# ) 3.0 1.8 1.1 !# assign (resid 34 and name HN )(resid 34 and name HB# ) 2.5 1.8 1.5 !# assign (resid 35 and name HN )(resid 35 and name HB# ) 3.0 1.8 1.1 !# assign (resid 36 and name HN )(resid 36 and name HB2 ) 2.5 0.7 0.4 assign (resid 36 and name HN )(resid 36 and name HB1 ) 4.0 2.2 1.0 assign (resid 37 and name HN )(resid 37 and name HB1 ) 4.0 2.2 1.0 assign (resid 37 and name HN )(resid 37 and name HB2 ) 2.5 0.7 0.4 assign (resid 39 and name HN )(resid 39 and name HB ) 2.5 0.7 0.4 assign (resid 40 and name HN )(resid 40 and name HB2 ) 2.5 0.7 0.4 assign (resid 40 and name HN )(resid 40 and name HB1 ) 4.0 2.2 1.0 assign (resid 42 and name HN )(resid 42 and name HB1 ) 4.0 2.2 1.0 assign (resid 42 and name HN )(resid 42 and name HB2 ) 2.5 0.7 0.4 assign (resid 43 and name HN )(resid 43 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HN )(resid 43 and name HB2 ) 2.5 0.7 0.4 assign (resid 44 and name HN )(resid 44 and name HB ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 45 and name HB2 ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 45 and name HB1 ) 2.5 0.7 0.4 assign (resid 46 and name HN )(resid 46 and name HB1 ) 3.0 1.2 0.5 assign (resid 46 and name HN )(resid 46 and name HB2 ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HB1 ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HB2 ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 48 and name HB# ) 3.0 2.3 1.6 !# assign (resid 50 and name HN )(resid 50 and name HB1 ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 51 and name HN )(resid 51 and name HB ) 2.5 0.7 0.4 assign (resid 52 and name HN )(resid 52 and name HB# ) 2.5 1.3 1.0 !# assign (resid 53 and name HN )(resid 53 and name HB ) 2.5 0.7 0.4 assign (resid 54 and name HN )(resid 54 and name HB ) 3.0 1.2 0.5 assign (resid 55 and name HN )(resid 55 and name HB ) 2.5 0.7 0.4 assign (resid 56 and name HN )(resid 56 and name HB# ) 3.0 1.8 1.1 !# !Val-methyl to ha and hn assign (resid 21 and name HN )(resid 21 and name HG* ) 3.0 2.9 2.2 !# assign (resid 21 and name HA )(resid 21 and name HG* ) 3.0 1.8 0.9 !# assign (resid 29 and name HA )(resid 29 and name HG2# ) 2.5 1.8 1.5 !# assign (resid 29 and name HA )(resid 29 and name HG1# ) 3.0 2.3 1.6 !# assign (resid 29 and name HN )(resid 29 and name HG2# ) 2.5 2.2 1.9 !# assign (resid 29 and name HN )(resid 29 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 39 and name HA )(resid 39 and name HG1# ) 2.5 1.8 1.5 !# assign (resid 39 and name HA )(resid 39 and name HG2# ) 3.0 2.3 1.4 !# assign (resid 39 and name HN )(resid 39 and name HG2# ) 2.5 2.2 1.9 !# assign (resid 39 and name HN )(resid 39 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 54 and name HA )(resid 54 and name HG1# ) 4.0 3.3 2.1 !# assign (resid 54 and name HA )(resid 54 and name HG2# ) 2.5 1.8 1.5 !# assign (resid 54 and name HN )(resid 54 and name HG1# ) 2.5 2.2 1.9 !# assign (resid 54 and name HN )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# !Thr assign (resid 2 and name HG2# )(resid 2 and name HA ) 3.0 2.3 1.4 ! assign (resid 11 and name HG2# )(resid 11 and name HA ) 2.5 1.8 1.5 ! assign (resid 16 and name HG2# )(resid 16 and name HA ) 3.0 2.3 1.4 ! assign (resid 17 and name HG2# )(resid 17 and name HA ) 2.5 1.8 1.5 ! assign (resid 18 and name HG2# )(resid 18 and name HA ) 4.0 3.3 2.1 ! assign (resid 25 and name HG2# )(resid 25 and name HA ) 2.5 1.8 1.5 ! assign (resid 44 and name HG2# )(resid 44 and name HA ) 2.5 1.8 1.5 ! assign (resid 51 and name HG2# )(resid 51 and name HA ) 2.5 1.8 1.5 ! assign (resid 53 and name HG2# )(resid 53 and name HA ) 2.5 1.8 1.5 ! assign (resid 55 and name HG2# )(resid 55 and name HA ) 4.0 3.3 2.1 ! assign (resid 2 and name HG2# )(resid 2 and name HN ) 4.0 3.7 2.5 ! assign (resid 11 and name HG2# )(resid 11 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 16 and name HN ) 3.0 2.7 2.0 ! assign (resid 17 and name HG2# )(resid 17 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 18 and name HN ) 3.0 2.7 2.0 ! assign (resid 25 and name HG2# )(resid 25 and name HN ) 4.0 3.7 2.5 ! assign (resid 44 and name HG2# )(resid 44 and name HN ) 3.0 2.7 2.0 ! assign (resid 49 and name HG2# )(resid 49 and name HN ) 3.0 2.7 2.0 ! assign (resid 51 and name HG2# )(resid 51 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 53 and name HN ) 4.0 3.7 2.5 ! assign (resid 55 and name HG2# )(resid 55 and name HN ) 4.0 3.7 2.5 ! !Glu assign (resid 15 and name HN )(resid 15 and name HG# ) 4.0 3.2 2.0 !# assign (resid 15 and name HA )(resid 15 and name HG# ) 3.0 1.8 0.9 !# assign (resid 19 and name HN )(resid 19 and name HG# ) 4.0 3.2 2.0 !# assign (resid 19 and name HA )(resid 19 and name HG1 ) 4.0 2.8 1.6 !# assign (resid 19 and name HA )(resid 19 and name HG2 ) 4.0 2.8 1.6 !# assign (resid 27 and name HA )(resid 27 and name HG1 ) 3.0 1.8 0.9 !# assign (resid 27 and name HA )(resid 27 and name HG2 ) 2.5 1.3 0.8 !# assign (resid 27 and name HN )(resid 27 and name HG1 ) 2.5 1.7 1.2 !# assign (resid 27 and name HN )(resid 27 and name HG2 ) 4.0 3.2 2.0 !# assign (resid 42 and name HN )(resid 42 and name HG# ) 4.0 3.2 2.0 !# assign (resid 56 and name HN )(resid 56 and name HG# ) 3.0 2.2 1.3 !# assign (resid 56 and name HA )(resid 56 and name HG# ) 2.5 1.3 0.8 !# !Met assign (resid 1 and name HA )(resid 1 and name HG# ) 3.0 1.8 0.9 !# !Leu assign (resid 5 and name HA )(resid 5 and name HD2# ) 4.0 3.7 3.5 !# assign (resid 5 and name HA )(resid 5 and name HD1# ) 2.5 2.2 1.7 !# assign (resid 5 and name HA )(resid 5 and name HG ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HD2# ) 4.0 3.7 3.5 !# assign (resid 5 and name HN )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 7 and name HA )(resid 7 and name HG ) 2.5 0.7 0.2 assign (resid 7 and name HN )(resid 7 and name HG ) 3.0 1.2 0.3 assign (resid 7 and name HA )(resid 7 and name HD2# ) 2.5 2.2 1.7 !# assign (resid 7 and name HN )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 12 and name HD1# )(resid 12 and name HA ) 3.0 2.7 1.8 ! assign (resid 12 and name HD2# )(resid 12 and name HA ) 4.0 3.7 3.5 ! !Ile assign (resid 6 and name HN )(resid 6 and name HG11 ) 3.0 2.2 1.3 !# assign (resid 6 and name HN )(resid 6 and name HG12 ) 3.0 2.2 1.3 !# assign (resid 6 and name HN )(resid 6 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 6 and name HA )(resid 6 and name HG2# ) 2.5 1.8 1.3 !# assign (resid 6 and name HA )(resid 6 and name HD# ) 4.0 3.7 2.5 !# assign (resid 6 and name HA )(resid 6 and name HG11 ) 3.0 1.8 0.9 !# assign (resid 6 and name HA )(resid 6 and name HG12 ) 3.0 1.8 0.9 !# assign (resid 6 and name HB )(resid 6 and name HD# ) 3.0 2.7 1.8 !# assign (resid 6 and name HB )(resid 6 and name HG11 ) 2.5 1.7 1.2 !# assign (resid 6 and name HB )(resid 6 and name HG12 ) 3.0 2.2 1.3 !# ! !Lys assign (resid 4 and name HA )(resid 4 and name HG# ) 2.5 1.3 0.8 !# assign (resid 10 and name HN )(resid 10 and name HG# ) 4.0 3.2 2.0 !# assign (resid 10 and name HN )(resid 10 and name HD# ) 4.0 3.2 2.0 !# assign (resid 13 and name HN )(resid 13 and name HG# ) 3.0 2.2 1.3 !# assign (resid 13 and name HA )(resid 13 and name HG# ) 2.5 1.3 0.8 !# assign (resid 28 and name HN )(resid 28 and name HG# ) 4.0 3.2 2.0 !# assign (resid 28 and name HA )(resid 28 and name HG# ) 3.0 1.8 0.9 !# assign (resid 31 and name HN )(resid 31 and name HG1 ) 4.0 3.2 2.0 !# assign (resid 31 and name HA )(resid 31 and name HG# ) 2.5 1.3 0.8 !# assign (resid 31 and name HA )(resid 31 and name HD# ) 4.0 3.2 2.0 !# assign (resid 31 and name HN )(resid 31 and name HG2 ) 4.0 3.2 2.0 !# assign (resid 50 and name HN )(resid 50 and name HG# ) 4.0 3.2 2.0 !# assign (resid 50 and name HN )(resid 50 and name HD# ) 4.0 3.2 2.0 !# assign (resid 50 and name HA )(resid 50 and name HG# ) 3.0 1.8 0.9 !# assign (resid 50 and name HA )(resid 50 and name HD# ) 4.0 3.2 2.0 !# assign (resid 50 and name HG# )(resid 50 and name HE# ) 4.0 4.2 3.0 ! !# !Gln and Asn side chain amides assign (resid 8 and name HD21 )(resid 8 and name HB1 ) 3.0 2.2 0.3 ! assign (resid 8 and name HD22 )(resid 8 and name HB2 ) 3.0 2.2 0.3 ! assign (resid 32 and name HA )(resid 32 and name HE21 ) 4.0 3.2 2.0 !# assign (resid 35 and name HA )(resid 35 and name HD21 ) 4.0 3.2 1.0 !# assign (resid 35 and name HD21 )(resid 35 and name HB# ) 4.0 4.2 2.0 ! !# assign (resid 37 and name HD21 )(resid 37 and name HB2 ) 2.5 1.7 0.2 ! assign (resid 37 and name HD21 )(resid 37 and name HB1 ) 4.0 3.2 1.0 ! assign (resid 37 and name HD22 )(resid 37 and name HB2 ) 4.0 3.2 1.0 ! !aromatic assign (resid 3 and name HD1 )(resid 3 and name HN ) 3.0 1.2 0.3 assign (resid 30 and name HD2 )(resid 30 and name HN ) 3.0 1.2 0.5 assign (resid 33 and name HD1 )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HD2 )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HD1 )(resid 43 and name HN ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HN ) 3.0 1.2 0.3 assign (resid 3 and name HD2 )(resid 3 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HD1 )(resid 30 and name HA ) 2.5 0.7 0.2 assign (resid 33 and name HD2 )(resid 33 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HD1 )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 43 and name HE3 )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 45 and name HD# )(resid 45 and name HA ) 3.0 3.2 2.3 ! assign (resid 52 and name HD# )(resid 52 and name HA ) 3.0 3.2 2.3 ! assign (resid 3 and name HD2 )(resid 3 and name HB1 ) 2.5 0.7 0.2 assign (resid 3 and name HD1 )(resid 3 and name HB2 ) 2.5 0.7 0.2 assign (resid 30 and name HD1 )(resid 30 and name HB1 ) 2.5 0.7 0.2 assign (resid 30 and name HD2 )(resid 30 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HD2 )(resid 33 and name HB2 ) 2.5 0.7 0.2 assign (resid 33 and name HD1 )(resid 33 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HE3 )(resid 43 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HD1 )(resid 43 and name HB2 ) 2.5 0.7 0.2 assign (resid 45 and name HD2 )(resid 45 and name HB2 ) 4.0 2.2 1.0 assign (resid 45 and name HD1 )(resid 45 and name HB1 ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HB2 ) 3.0 1.2 0.3 assign (resid 52 and name HD1 )(resid 52 and name HB1 ) 2.5 0.7 0.2 ! !hbonds assign (resid 20 and name N )(resid 1 and name O ) 3.3 0.8 0.2 assign (resid 3 and name N )(resid 18 and name O ) 3.3 0.8 0.2 assign (resid 18 and name N )(resid 3 and name O ) 3.3 0.8 0.2 assign (resid 5 and name N )(resid 16 and name O ) 3.3 0.8 0.2 assign (resid 16 and name N )(resid 5 and name O ) 3.3 0.8 0.2 assign (resid 7 and name N )(resid 14 and name O ) 3.3 0.8 0.2 assign (resid 14 and name N )(resid 7 and name O ) 3.3 0.8 0.2 assign (resid 9 and name N )(resid 12 and name O ) 3.3 0.8 0.2 assign (resid 12 and name N )(resid 9 and name O ) 3.3 0.8 0.2 assign (resid 4 and name N )(resid 50 and name O ) 3.3 0.8 0.2 assign (resid 52 and name N )(resid 4 and name O ) 3.3 0.8 0.2 assign (resid 6 and name N )(resid 52 and name O ) 3.3 0.8 0.2 assign (resid 54 and name N )(resid 6 and name O ) 3.3 0.8 0.2 assign (resid 8 and name N )(resid 54 and name O ) 3.3 0.8 0.2 assign (resid 42 and name N )(resid 55 and name O ) 3.3 0.8 0.2 assign (resid 55 and name N )(resid 42 and name O ) 3.3 0.8 0.2 assign (resid 44 and name N )(resid 53 and name O ) 3.3 0.8 0.2 assign (resid 53 and name N )(resid 44 and name O ) 3.3 0.8 0.2 assign (resid 46 and name N )(resid 51 and name O ) 3.3 0.8 0.2 assign (resid 50 and name N )(resid 46 and name O ) 3.3 0.8 0.2 assign (resid 51 and name N )(resid 46 and name O ) 3.3 0.8 0.2 assign (resid 22 and name O )(resid 26 and name N ) 3.3 0.8 0.2 assign (resid 23 and name O )(resid 27 and name N ) 3.3 0.8 0.2 assign (resid 24 and name O )(resid 28 and name N ) 3.3 0.8 0.2 assign (resid 25 and name O )(resid 29 and name N ) 3.3 0.8 0.2 assign (resid 26 and name O )(resid 30 and name N ) 3.3 0.8 0.2 assign (resid 27 and name O )(resid 31 and name N ) 3.3 0.8 0.2 assign (resid 28 and name O )(resid 32 and name N ) 3.3 0.8 0.2 assign (resid 29 and name O )(resid 33 and name N ) 3.3 0.8 0.2 assign (resid 30 and name O )(resid 34 and name N ) 3.3 0.8 0.2 assign (resid 31 and name O )(resid 35 and name N ) 3.3 0.8 0.2 assign (resid 34 and name O )(resid 39 and name N ) 3.3 0.8 0.2 assign (resid 22 and name OD2 )(resid 25 and name N ) 3.3 0.8 0.2 assign (resid 20 and name HN )(resid 1 and name O ) 2.3 0.8 0.2 assign (resid 3 and name HN )(resid 18 and name O ) 2.3 0.8 0.2 assign (resid 18 and name HN )(resid 3 and name O ) 2.3 0.8 0.2 assign (resid 5 and name HN )(resid 16 and name O ) 2.3 0.8 0.2 assign (resid 16 and name HN )(resid 5 and name O ) 2.3 0.8 0.2 assign (resid 7 and name HN )(resid 14 and name O ) 2.3 0.8 0.2 assign (resid 14 and name HN )(resid 7 and name O ) 2.3 0.8 0.2 assign (resid 9 and name HN )(resid 12 and name O ) 2.3 0.8 0.2 assign (resid 12 and name HN )(resid 9 and name O ) 2.3 0.8 0.2 assign (resid 4 and name HN )(resid 50 and name O ) 2.3 0.8 0.2 assign (resid 52 and name HN )(resid 4 and name O ) 2.3 0.8 0.2 assign (resid 6 and name HN )(resid 52 and name O ) 2.3 0.8 0.2 assign (resid 54 and name HN )(resid 6 and name O ) 2.3 0.8 0.2 assign (resid 8 and name HN )(resid 54 and name O ) 2.3 0.8 0.2 assign (resid 42 and name HN )(resid 55 and name O ) 2.3 0.8 0.2 assign (resid 55 and name HN )(resid 42 and name O ) 2.3 0.8 0.2 assign (resid 44 and name HN )(resid 53 and name O ) 2.3 0.8 0.2 assign (resid 53 and name HN )(resid 44 and name O ) 2.3 0.8 0.2 assign (resid 46 and name HN )(resid 51 and name O ) 2.3 0.8 0.2 assign (resid 50 and name HN )(resid 46 and name O ) 2.3 0.8 0.2 assign (resid 51 and name HN )(resid 46 and name O ) 2.3 0.8 0.2 assign (resid 22 and name O )(resid 26 and name HN ) 2.3 0.8 0.2 assign (resid 23 and name O )(resid 27 and name HN ) 2.3 0.8 0.2 assign (resid 24 and name O )(resid 28 and name HN ) 2.3 0.8 0.2 assign (resid 25 and name O )(resid 29 and name HN ) 2.3 0.8 0.2 assign (resid 26 and name O )(resid 30 and name HN ) 2.3 0.8 0.2 assign (resid 27 and name O )(resid 31 and name HN ) 2.3 0.8 0.2 assign (resid 28 and name O )(resid 32 and name HN ) 2.3 0.8 0.2 assign (resid 29 and name O )(resid 33 and name HN ) 2.3 0.8 0.2 assign (resid 30 and name O )(resid 34 and name HN ) 2.3 0.8 0.2 assign (resid 31 and name O )(resid 35 and name HN ) 2.3 0.8 0.2 assign (resid 34 and name O )(resid 39 and name HN ) 2.3 0.8 0.2 assign (resid 22 and name OD2 )(resid 25 and name HN ) 2.3 0.8 0.2 assign (resid 46 and name OD2 )(resid 48 and name HN ) 2.3 0.8 0.2 assign (resid 46 and name OD2 )(resid 48 and name N ) 3.3 0.8 0.2 !assign (resid 39 and name o) (resid 43 and name ne1) 3.3 0.8 0.2 !assign (resid 39 and name o) (resid 43 and name he1) 2.3 0.8 0.2 set message=on echo=on end end flags exclude * include noe end noe ceiling=1000 averaging * cent potential * square sqconstant * 1. sqexponent * 2 scale * 50. end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=0. unique=true end print thres=0.2 end energy end set seed=123466 end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=0.5 unique=true end print thres=0.3 end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=1. unique=true end print thres=0.4 end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=1. unique=true end print thres=0.4 end energy end noe partition=10 end noe cv=0 end energy end evaluate ($olde=$noe) evaluate ($tote=0.) noe cv=1 end energy end evaluate ($tote=$tote+$noe) noe cv=2 end energy end evaluate ($tote=$tote+$noe) noe cv=3 end energy end evaluate ($tote=$tote+$noe) noe cv=4 end energy end evaluate ($tote=$tote+$noe) noe cv=5 end energy end evaluate ($tote=$tote+$noe) noe cv=6 end energy end evaluate ($tote=$tote+$noe) noe cv=7 end energy end evaluate ($tote=$tote+$noe) noe cv=8 end energy end evaluate ($tote=$tote+$noe) noe cv=9 end energy end evaluate ($tote=$tote+$noe) noe cv=10 end energy end evaluate ($tote=$tote+$noe) evaluate ($tote=$tote/9) display $olde $tote noe partition=2 cv=1 predict mode=assign bypass=true output=noetest41.dat end close noetest41.dat end cv=2 predict mode=assign bypass=true output=noetest42.dat end close noetest42.dat end reset nres=3000 set message=off echo=off end @noetest41.dat @noetest42.dat set message=on echo=on end ceiling=1000 averaging * cent potential * square sqconstant * 1. sqexponent * 2 scale * 50. end energy end stop