USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 8 LYS NZ :NH3+ -109:sc= 0.615 (180deg=-0.339) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0113 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.554 6.137 2.236 1.00 0.00 N ATOM 15 CA TRP A 2 -2.192 4.777 1.856 1.00 0.00 C ATOM 16 C TRP A 2 -3.435 3.906 1.603 1.00 0.00 C ATOM 17 O TRP A 2 -4.509 4.142 2.151 1.00 0.00 O ATOM 18 CB TRP A 2 -1.294 4.162 2.946 1.00 0.00 C ATOM 19 CG TRP A 2 0.097 4.723 3.073 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.511 5.648 3.973 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.290 4.351 2.315 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.862 5.892 3.801 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.404 5.085 2.821 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.551 3.442 1.266 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.709 4.908 2.326 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.849 3.249 0.764 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.930 3.973 1.297 1.00 0.00 C ATOM 0 HA TRP A 2 -1.639 4.815 0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.797 4.278 3.906 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.213 3.092 2.756 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.118 6.122 4.712 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.392 6.583 4.333 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.733 2.881 0.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.530 5.482 2.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.017 2.542 -0.035 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.928 3.812 0.918 1.00 0.00 H new ATOM 38 N THR A 3 -3.260 2.874 0.776 1.00 0.00 N ATOM 39 CA THR A 3 -4.282 1.949 0.280 1.00 0.00 C ATOM 40 C THR A 3 -3.692 0.543 0.241 1.00 0.00 C ATOM 41 O THR A 3 -2.629 0.343 -0.344 1.00 0.00 O ATOM 42 CB THR A 3 -4.726 2.403 -1.120 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.551 3.531 -0.965 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.504 1.371 -1.941 1.00 0.00 C ATOM 0 H THR A 3 -2.336 2.646 0.409 1.00 0.00 H new ATOM 0 HA THR A 3 -5.153 1.944 0.935 1.00 0.00 H new ATOM 0 HB THR A 3 -3.806 2.594 -1.673 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.848 3.843 -1.845 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.766 1.798 -2.909 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.887 0.485 -2.090 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.414 1.094 -1.409 1.00 0.00 H new ATOM 52 N TRP A 4 -4.319 -0.422 0.918 1.00 0.00 N ATOM 53 CA TRP A 4 -3.841 -1.806 0.915 1.00 0.00 C ATOM 54 C TRP A 4 -4.036 -2.496 -0.442 1.00 0.00 C ATOM 55 O TRP A 4 -5.084 -2.397 -1.086 1.00 0.00 O ATOM 56 CB TRP A 4 -4.506 -2.582 2.050 1.00 0.00 C ATOM 57 CG TRP A 4 -4.216 -4.053 2.118 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.022 -5.020 1.628 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.131 -4.753 2.802 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.571 -6.256 2.050 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.433 -6.143 2.820 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.945 -4.359 3.450 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.659 -7.070 3.533 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.164 -5.265 4.188 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.536 -6.620 4.251 1.00 0.00 C ATOM 0 H TRP A 4 -5.159 -0.270 1.476 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.764 -1.791 1.083 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.203 -2.131 2.995 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.585 -2.451 1.966 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.886 -4.853 1.002 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.023 -7.141 1.821 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.626 -3.330 3.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.922 -8.117 3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.280 -4.922 4.705 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.962 -7.312 4.848 1.00 0.00 H new ATOM 76 N GLU A 5 -3.018 -3.257 -0.843 1.00 0.00 N ATOM 77 CA GLU A 5 -2.951 -4.001 -2.085 1.00 0.00 C ATOM 78 C GLU A 5 -2.317 -5.358 -1.764 1.00 0.00 C ATOM 79 O GLU A 5 -1.098 -5.469 -1.651 1.00 0.00 O ATOM 80 CB GLU A 5 -2.183 -3.202 -3.157 1.00 0.00 C ATOM 81 CG GLU A 5 -2.238 -3.840 -4.563 1.00 0.00 C ATOM 82 CD GLU A 5 -1.150 -4.879 -4.861 1.00 0.00 C ATOM 83 OE1 GLU A 5 0.025 -4.613 -4.524 1.00 0.00 O ATOM 84 OE2 GLU A 5 -1.509 -5.913 -5.470 1.00 0.00 O ATOM 0 H GLU A 5 -2.178 -3.372 -0.276 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.941 -4.168 -2.510 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.593 -2.193 -3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.141 -3.108 -2.851 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.212 -4.313 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.170 -3.045 -5.306 1.00 0.00 H new ATOM 91 N ASN A 6 -3.170 -6.365 -1.538 1.00 0.00 N ATOM 92 CA ASN A 6 -2.854 -7.790 -1.404 1.00 0.00 C ATOM 93 C ASN A 6 -1.500 -8.090 -0.718 1.00 0.00 C ATOM 94 O ASN A 6 -0.571 -8.599 -1.342 1.00 0.00 O ATOM 95 CB ASN A 6 -3.002 -8.451 -2.794 1.00 0.00 C ATOM 96 CG ASN A 6 -4.383 -8.271 -3.418 1.00 0.00 C ATOM 97 OD1 ASN A 6 -5.365 -7.966 -2.758 1.00 0.00 O ATOM 98 ND2 ASN A 6 -4.505 -8.449 -4.719 1.00 0.00 N ATOM 0 H ASN A 6 -4.170 -6.191 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.568 -8.234 -0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.253 -8.033 -3.466 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.791 -9.516 -2.704 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.414 -8.332 -5.167 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.690 -8.704 -5.278 1.00 0.00 H new ATOM 105 N GLY A 7 -1.403 -7.804 0.589 1.00 0.00 N ATOM 106 CA GLY A 7 -0.223 -8.083 1.419 1.00 0.00 C ATOM 107 C GLY A 7 0.679 -6.872 1.679 1.00 0.00 C ATOM 108 O GLY A 7 1.523 -6.933 2.573 1.00 0.00 O ATOM 0 H GLY A 7 -2.161 -7.362 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.556 -8.483 2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.368 -8.862 0.936 1.00 0.00 H new ATOM 112 N LYS A 8 0.498 -5.782 0.921 1.00 0.00 N ATOM 113 CA LYS A 8 1.298 -4.554 0.968 1.00 0.00 C ATOM 114 C LYS A 8 0.395 -3.311 0.944 1.00 0.00 C ATOM 115 O LYS A 8 -0.827 -3.401 0.860 1.00 0.00 O ATOM 116 CB LYS A 8 2.267 -4.561 -0.236 1.00 0.00 C ATOM 117 CG LYS A 8 3.636 -3.919 0.059 1.00 0.00 C ATOM 118 CD LYS A 8 4.834 -4.885 0.125 1.00 0.00 C ATOM 119 CE LYS A 8 4.834 -5.866 1.308 1.00 0.00 C ATOM 120 NZ LYS A 8 4.088 -7.112 1.050 1.00 0.00 N ATOM 0 H LYS A 8 -0.246 -5.732 0.226 1.00 0.00 H new ATOM 0 HA LYS A 8 1.867 -4.517 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.422 -5.590 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.801 -4.033 -1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.838 -3.173 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.569 -3.389 1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.865 -5.460 -0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.750 -4.296 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.865 -6.116 1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.404 -5.370 2.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.212 -7.114 1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.853 -7.173 0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.673 -7.929 1.319 1.00 0.00 H new ATOM 134 N TRP A 9 1.008 -2.130 0.969 1.00 0.00 N ATOM 135 CA TRP A 9 0.353 -0.826 0.878 1.00 0.00 C ATOM 136 C TRP A 9 0.884 -0.063 -0.348 1.00 0.00 C ATOM 137 O TRP A 9 2.066 -0.173 -0.672 1.00 0.00 O ATOM 138 CB TRP A 9 0.657 -0.044 2.170 1.00 0.00 C ATOM 139 CG TRP A 9 0.040 -0.515 3.457 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.699 -1.173 4.435 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.302 -0.270 3.983 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.116 -1.295 5.539 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.360 -0.751 5.319 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.463 0.359 3.488 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.504 -0.628 6.120 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.630 0.468 4.268 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.657 -0.038 5.578 1.00 0.00 C ATOM 0 H TRP A 9 2.021 -2.052 1.057 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.724 -0.947 0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.739 -0.035 2.305 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.347 0.989 2.013 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.710 -1.546 4.363 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.169 -1.736 6.414 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.457 0.766 2.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.498 -0.982 7.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.509 0.943 3.857 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.561 0.026 6.166 1.00 0.00 H new ATOM 158 N THR A 10 0.049 0.788 -0.958 1.00 0.00 N ATOM 159 CA THR A 10 0.408 1.773 -1.998 1.00 0.00 C ATOM 160 C THR A 10 -0.177 3.147 -1.648 1.00 0.00 C ATOM 161 O THR A 10 -1.052 3.256 -0.789 1.00 0.00 O ATOM 162 CB THR A 10 -0.020 1.312 -3.403 1.00 0.00 C ATOM 163 OG1 THR A 10 0.541 2.205 -4.343 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.536 1.239 -3.627 1.00 0.00 C ATOM 0 H THR A 10 -0.945 0.813 -0.732 1.00 0.00 H new ATOM 0 HA THR A 10 1.494 1.858 -2.022 1.00 0.00 H new ATOM 0 HB THR A 10 0.342 0.290 -3.520 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.284 1.931 -5.248 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.738 0.905 -4.645 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.975 0.535 -2.920 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.974 2.225 -3.475 1.00 0.00 H new ATOM 172 N TRP A 11 0.353 4.219 -2.238 1.00 0.00 N ATOM 173 CA TRP A 11 -0.032 5.596 -1.917 1.00 0.00 C ATOM 174 C TRP A 11 -1.003 6.198 -2.942 1.00 0.00 C ATOM 175 O TRP A 11 -0.841 6.028 -4.151 1.00 0.00 O ATOM 176 CB TRP A 11 1.236 6.452 -1.786 1.00 0.00 C ATOM 177 CG TRP A 11 1.037 7.886 -1.391 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.077 8.927 -2.251 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.742 8.463 -0.079 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.954 10.111 -1.549 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.719 9.883 -0.210 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.454 7.937 1.199 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.461 10.739 0.873 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.125 8.783 2.278 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.134 10.179 2.118 1.00 0.00 C ATOM 0 H TRP A 11 1.070 4.156 -2.961 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.571 5.584 -0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.890 5.983 -1.051 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.762 6.431 -2.740 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.188 8.846 -3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.028 11.038 -1.969 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.486 6.869 1.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.513 11.811 0.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.136 8.355 3.235 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.110 10.820 2.952 1.00 0.00 H new