USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 HIS : no HD1:sc= -0.281 X(o=-0.28,f=-0.0074) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 151:sc= 1.14 USER MOD Single : A 14 ASN : amide:sc= 1.19 K(o=1.2,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.464 -1.982 1.633 1.00 0.00 N ATOM 47 CA LEU A 3 11.899 -0.793 2.237 1.00 0.00 C ATOM 48 C LEU A 3 10.857 -0.162 1.333 1.00 0.00 C ATOM 49 O LEU A 3 9.700 -0.015 1.711 1.00 0.00 O ATOM 50 CB LEU A 3 13.010 0.216 2.538 1.00 0.00 C ATOM 51 CG LEU A 3 12.536 1.598 2.992 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.638 1.486 4.209 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.728 2.494 3.291 1.00 0.00 C ATOM 0 HA LEU A 3 11.410 -1.083 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.656 -0.200 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.621 0.336 1.643 1.00 0.00 H new ATOM 0 HG LEU A 3 11.958 2.045 2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.313 2.481 4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.767 0.879 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.188 1.018 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.375 3.474 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.330 2.047 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.335 2.604 2.392 1.00 0.00 H new ATOM 65 N ILE A 4 11.271 0.180 0.132 1.00 0.00 N ATOM 66 CA ILE A 4 10.426 0.915 -0.796 1.00 0.00 C ATOM 67 C ILE A 4 9.196 0.107 -1.197 1.00 0.00 C ATOM 68 O ILE A 4 8.114 0.656 -1.405 1.00 0.00 O ATOM 69 CB ILE A 4 11.237 1.327 -2.037 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.255 2.402 -1.642 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.329 1.811 -3.159 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.632 3.718 -1.220 1.00 0.00 C ATOM 0 H ILE A 4 12.198 -0.041 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 4 10.073 1.814 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 4 11.770 0.455 -2.417 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.868 2.024 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.923 2.582 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.934 2.094 -4.020 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.644 1.012 -3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.757 2.674 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.419 4.425 -0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.042 4.122 -2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.987 3.555 -0.357 1.00 0.00 H new ATOM 84 N HIS A 5 9.355 -1.203 -1.253 1.00 0.00 N ATOM 85 CA HIS A 5 8.262 -2.086 -1.649 1.00 0.00 C ATOM 86 C HIS A 5 7.264 -2.219 -0.511 1.00 0.00 C ATOM 87 O HIS A 5 6.073 -2.437 -0.730 1.00 0.00 O ATOM 88 CB HIS A 5 8.796 -3.459 -2.053 1.00 0.00 C ATOM 89 CG HIS A 5 9.793 -3.394 -3.165 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.539 -3.833 -4.441 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.055 -2.917 -3.177 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.606 -3.627 -5.189 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.540 -3.073 -4.446 1.00 0.00 N ATOM 0 H HIS A 5 10.227 -1.683 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 5 7.758 -1.650 -2.512 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.257 -3.933 -1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.962 -4.092 -2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.585 -2.490 -2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.698 -3.872 -6.237 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.471 -2.804 -4.764 1.00 0.00 H new ATOM 102 N ALA A 6 7.761 -2.047 0.704 1.00 0.00 N ATOM 103 CA ALA A 6 6.927 -2.103 1.886 1.00 0.00 C ATOM 104 C ALA A 6 6.261 -0.760 2.087 1.00 0.00 C ATOM 105 O ALA A 6 5.197 -0.659 2.693 1.00 0.00 O ATOM 106 CB ALA A 6 7.764 -2.462 3.097 1.00 0.00 C ATOM 0 H ALA A 6 8.747 -1.866 0.894 1.00 0.00 H new ATOM 0 HA ALA A 6 6.162 -2.869 1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.127 -2.501 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.230 -3.435 2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.538 -1.708 3.241 1.00 0.00 H new ATOM 112 N VAL A 7 6.919 0.269 1.578 1.00 0.00 N ATOM 113 CA VAL A 7 6.399 1.618 1.618 1.00 0.00 C ATOM 114 C VAL A 7 5.244 1.779 0.648 1.00 0.00 C ATOM 115 O VAL A 7 4.131 2.120 1.035 1.00 0.00 O ATOM 116 CB VAL A 7 7.496 2.648 1.276 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.898 4.006 0.930 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.470 2.772 2.428 1.00 0.00 C ATOM 0 H VAL A 7 7.830 0.188 1.126 1.00 0.00 H new ATOM 0 HA VAL A 7 6.046 1.800 2.633 1.00 0.00 H new ATOM 0 HB VAL A 7 8.032 2.292 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.699 4.707 0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.239 3.904 0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.327 4.380 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.240 3.501 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.938 3.100 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.935 1.804 2.617 1.00 0.00 H new ATOM 128 N ARG A 8 5.517 1.516 -0.615 1.00 0.00 N ATOM 129 CA ARG A 8 4.526 1.694 -1.657 1.00 0.00 C ATOM 130 C ARG A 8 3.372 0.718 -1.474 1.00 0.00 C ATOM 131 O ARG A 8 2.211 1.077 -1.650 1.00 0.00 O ATOM 132 CB ARG A 8 5.185 1.535 -3.020 1.00 0.00 C ATOM 133 CG ARG A 8 6.247 2.592 -3.280 1.00 0.00 C ATOM 134 CD ARG A 8 6.913 2.398 -4.635 1.00 0.00 C ATOM 135 NE ARG A 8 5.973 2.549 -5.748 1.00 0.00 N ATOM 136 CZ ARG A 8 6.093 1.910 -6.913 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.128 1.103 -7.130 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.185 2.089 -7.867 1.00 0.00 N ATOM 0 H ARG A 8 6.421 1.177 -0.945 1.00 0.00 H new ATOM 0 HA ARG A 8 4.110 2.700 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.637 0.546 -3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.423 1.591 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.794 3.582 -3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.001 2.551 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.722 3.121 -4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.364 1.406 -4.676 1.00 0.00 H new ATOM 0 HE ARG A 8 5.181 3.179 -5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.833 0.971 -6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.217 0.616 -8.022 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.396 2.715 -7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.278 1.600 -8.757 1.00 0.00 H new ATOM 152 N GLY A 9 3.695 -0.501 -1.064 1.00 0.00 N ATOM 153 CA GLY A 9 2.665 -1.478 -0.766 1.00 0.00 C ATOM 154 C GLY A 9 1.936 -1.160 0.523 1.00 0.00 C ATOM 155 O GLY A 9 1.001 -1.858 0.911 1.00 0.00 O ATOM 0 H GLY A 9 4.651 -0.831 -0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.950 -1.513 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.115 -2.468 -0.693 1.00 0.00 H new ATOM 159 N TYR A 10 2.381 -0.110 1.196 1.00 0.00 N ATOM 160 CA TYR A 10 1.711 0.394 2.371 1.00 0.00 C ATOM 161 C TYR A 10 0.693 1.461 1.979 1.00 0.00 C ATOM 162 O TYR A 10 -0.512 1.266 2.141 1.00 0.00 O ATOM 163 CB TYR A 10 2.754 0.946 3.352 1.00 0.00 C ATOM 164 CG TYR A 10 2.262 2.031 4.272 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.228 1.818 5.170 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.861 3.275 4.240 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.802 2.824 6.013 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.445 4.288 5.074 1.00 0.00 C ATOM 169 CZ TYR A 10 1.414 4.060 5.962 1.00 0.00 C ATOM 170 OH TYR A 10 0.996 5.071 6.799 1.00 0.00 O ATOM 0 H TYR A 10 3.218 0.413 0.938 1.00 0.00 H new ATOM 0 HA TYR A 10 1.168 -0.414 2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.130 0.122 3.958 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.598 1.332 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.749 0.851 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.670 3.456 3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.005 2.645 6.708 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.923 5.256 5.033 1.00 0.00 H new ATOM 0 HH TYR A 10 1.533 5.874 6.635 1.00 0.00 H new ATOM 180 N TRP A 11 1.166 2.573 1.425 1.00 0.00 N ATOM 181 CA TRP A 11 0.301 3.726 1.224 1.00 0.00 C ATOM 182 C TRP A 11 -0.570 3.612 -0.025 1.00 0.00 C ATOM 183 O TRP A 11 -1.659 4.176 -0.061 1.00 0.00 O ATOM 184 CB TRP A 11 1.094 5.039 1.232 1.00 0.00 C ATOM 185 CG TRP A 11 2.097 5.214 0.130 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.381 4.760 0.102 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.906 5.952 -1.079 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.997 5.158 -1.061 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.111 5.893 -1.803 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.829 6.650 -1.621 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.268 6.514 -3.040 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.982 7.268 -2.847 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.194 7.196 -3.547 1.00 0.00 C ATOM 0 H TRP A 11 2.129 2.698 1.112 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.381 3.740 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.386 5.867 1.186 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.616 5.118 2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.847 4.173 0.880 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.957 4.941 -1.328 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.110 6.707 -1.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.202 6.460 -3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.154 7.815 -3.273 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.283 7.688 -4.504 1.00 0.00 H new ATOM 204 N LEU A 12 -0.132 2.858 -1.027 1.00 0.00 N ATOM 205 CA LEU A 12 -0.914 2.700 -2.250 1.00 0.00 C ATOM 206 C LEU A 12 -2.047 1.742 -1.977 1.00 0.00 C ATOM 207 O LEU A 12 -3.097 1.778 -2.608 1.00 0.00 O ATOM 208 CB LEU A 12 -0.042 2.168 -3.386 1.00 0.00 C ATOM 209 CG LEU A 12 1.062 3.114 -3.846 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.976 2.427 -4.847 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.450 4.359 -4.453 1.00 0.00 C ATOM 0 H LEU A 12 0.752 2.350 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.308 3.670 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.413 1.230 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.682 1.938 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 12 1.662 3.399 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.756 3.120 -5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.432 1.553 -4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.396 2.115 -5.715 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.243 5.032 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.166 4.082 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.168 4.861 -3.708 1.00 0.00 H new ATOM 223 N THR A 13 -1.801 0.904 -0.999 1.00 0.00 N ATOM 224 CA THR A 13 -2.722 -0.091 -0.556 1.00 0.00 C ATOM 225 C THR A 13 -3.716 0.498 0.456 1.00 0.00 C ATOM 226 O THR A 13 -4.718 -0.125 0.809 1.00 0.00 O ATOM 227 CB THR A 13 -1.883 -1.204 0.070 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.948 -1.700 -0.896 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.729 -2.330 0.564 1.00 0.00 C ATOM 0 H THR A 13 -0.924 0.903 -0.479 1.00 0.00 H new ATOM 0 HA THR A 13 -3.319 -0.476 -1.383 1.00 0.00 H new ATOM 0 HB THR A 13 -1.356 -0.781 0.926 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.149 -2.032 -0.437 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.092 -3.099 1.001 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.422 -1.960 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.292 -2.754 -0.268 1.00 0.00 H new ATOM 237 N ASN A 14 -3.425 1.709 0.918 1.00 0.00 N ATOM 238 CA ASN A 14 -4.274 2.380 1.896 1.00 0.00 C ATOM 239 C ASN A 14 -5.155 3.472 1.280 1.00 0.00 C ATOM 240 O ASN A 14 -6.306 3.640 1.685 1.00 0.00 O ATOM 241 CB ASN A 14 -3.427 2.971 3.009 1.00 0.00 C ATOM 242 CG ASN A 14 -3.314 2.047 4.206 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.150 2.086 5.108 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.286 1.217 4.230 1.00 0.00 N ATOM 0 H ASN A 14 -2.607 2.247 0.631 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.943 1.620 2.298 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.430 3.188 2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.860 3.920 3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.164 0.578 5.016 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.614 1.215 3.463 1.00 0.00 H new