USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 173 CYS SG : rot 180:sc= 0 USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.807 3.915 -1.438 1.00 0.00 N ATOM 2 CA PRO A 172 8.637 3.859 -2.338 1.00 0.00 C ATOM 3 C PRO A 172 7.387 3.343 -1.599 1.00 0.00 C ATOM 4 O PRO A 172 7.458 2.298 -0.941 1.00 0.00 O ATOM 5 CB PRO A 172 9.092 2.931 -3.471 1.00 0.00 C ATOM 6 CG PRO A 172 10.587 3.210 -3.587 1.00 0.00 C ATOM 7 CD PRO A 172 11.015 3.438 -2.139 1.00 0.00 C ATOM 0 HA PRO A 172 8.336 4.836 -2.717 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.897 1.885 -3.235 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.570 3.150 -4.402 1.00 0.00 H new ATOM 0 HG2 PRO A 172 11.119 2.372 -4.036 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.786 4.084 -4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.390 2.517 -1.692 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.819 4.172 -2.079 1.00 0.00 H new ATOM 16 N CYS A 173 6.266 4.081 -1.734 1.00 0.00 N ATOM 17 CA CYS A 173 4.963 3.745 -1.109 1.00 0.00 C ATOM 18 C CYS A 173 3.889 3.836 -2.217 1.00 0.00 C ATOM 19 O CYS A 173 3.707 4.897 -2.828 1.00 0.00 O ATOM 20 CB CYS A 173 4.689 4.731 0.039 1.00 0.00 C ATOM 21 SG CYS A 173 3.087 4.414 0.812 1.00 0.00 S ATOM 0 H CYS A 173 6.236 4.938 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 173 4.957 2.741 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.478 4.650 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.715 5.752 -0.342 1.00 0.00 H new ATOM 0 HG CYS A 173 2.895 5.264 1.776 1.00 0.00 H new ATOM 26 N SER A 174 3.204 2.699 -2.460 1.00 0.00 N ATOM 27 CA SER A 174 2.121 2.555 -3.459 1.00 0.00 C ATOM 28 C SER A 174 0.812 3.258 -3.010 1.00 0.00 C ATOM 29 O SER A 174 0.434 3.178 -1.836 1.00 0.00 O ATOM 30 CB SER A 174 1.881 1.050 -3.667 1.00 0.00 C ATOM 31 OG SER A 174 0.911 0.841 -4.685 1.00 0.00 O ATOM 0 H SER A 174 3.393 1.833 -1.955 1.00 0.00 H new ATOM 0 HA SER A 174 2.422 3.036 -4.390 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.816 0.560 -3.940 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.544 0.596 -2.735 1.00 0.00 H new ATOM 0 HG SER A 174 0.769 -0.121 -4.809 1.00 0.00 H new ATOM 37 N ILE A 175 0.148 3.920 -3.977 1.00 0.00 N ATOM 38 CA ILE A 175 -1.143 4.665 -3.799 1.00 0.00 C ATOM 39 C ILE A 175 -2.328 3.646 -3.584 1.00 0.00 C ATOM 40 O ILE A 175 -3.073 3.318 -4.517 1.00 0.00 O ATOM 41 CB ILE A 175 -1.413 5.769 -4.922 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.525 5.271 -6.428 1.00 0.00 C ATOM 43 CG2 ILE A 175 -0.497 7.030 -4.775 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.471 6.012 -7.401 1.00 0.00 C ATOM 0 H ILE A 175 0.493 3.961 -4.936 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.063 5.263 -2.891 1.00 0.00 H new ATOM 0 HB ILE A 175 -2.437 6.067 -4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -0.524 5.300 -6.858 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.832 4.225 -6.405 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -0.729 7.742 -5.567 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.672 7.496 -3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 175 0.548 6.731 -4.850 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.424 5.541 -8.383 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -3.492 5.963 -7.023 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.164 7.055 -7.483 1.00 0.00 H new ATOM 56 N CYS A 176 -2.436 3.157 -2.330 1.00 0.00 N ATOM 57 CA CYS A 176 -3.450 2.162 -1.895 1.00 0.00 C ATOM 58 C CYS A 176 -4.729 2.913 -1.419 1.00 0.00 C ATOM 59 O CYS A 176 -4.893 3.265 -0.242 1.00 0.00 O ATOM 60 CB CYS A 176 -2.800 1.277 -0.815 1.00 0.00 C ATOM 61 SG CYS A 176 -3.743 -0.236 -0.564 1.00 0.00 S ATOM 0 H CYS A 176 -1.812 3.445 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.772 1.507 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.780 1.029 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.736 1.829 0.123 1.00 0.00 H new ATOM 66 N SER A 177 -5.594 3.177 -2.411 1.00 0.00 N ATOM 67 CA SER A 177 -6.874 3.900 -2.240 1.00 0.00 C ATOM 68 C SER A 177 -8.002 2.852 -2.119 1.00 0.00 C ATOM 69 O SER A 177 -8.487 2.275 -3.099 1.00 0.00 O ATOM 70 CB SER A 177 -7.066 4.859 -3.418 1.00 0.00 C ATOM 71 OG SER A 177 -8.279 5.580 -3.258 1.00 0.00 O ATOM 0 H SER A 177 -5.424 2.890 -3.375 1.00 0.00 H new ATOM 0 HA SER A 177 -6.884 4.507 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.226 5.551 -3.476 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.085 4.301 -4.354 1.00 0.00 H new ATOM 0 HG SER A 177 -8.397 6.193 -4.013 1.00 0.00 H new ATOM 77 N ASN A 178 -8.367 2.598 -0.844 1.00 0.00 N ATOM 78 CA ASN A 178 -9.429 1.636 -0.383 1.00 0.00 C ATOM 79 C ASN A 178 -9.334 0.199 -1.015 1.00 0.00 C ATOM 80 O ASN A 178 -10.117 -0.166 -1.902 1.00 0.00 O ATOM 81 CB ASN A 178 -10.845 2.297 -0.416 1.00 0.00 C ATOM 82 CG ASN A 178 -11.931 1.583 0.407 1.00 0.00 C ATOM 83 OD1 ASN A 178 -12.108 1.859 1.594 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.671 0.664 -0.194 1.00 0.00 N ATOM 0 H ASN A 178 -7.918 3.072 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.227 1.423 0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.756 3.322 -0.056 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.177 2.351 -1.453 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.399 0.175 0.327 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.513 0.446 -1.178 1.00 0.00 H new ATOM 91 N ASN A 179 -8.306 -0.567 -0.569 1.00 0.00 N ATOM 92 CA ASN A 179 -8.023 -1.956 -1.008 1.00 0.00 C ATOM 93 C ASN A 179 -7.211 -2.557 0.208 1.00 0.00 C ATOM 94 O ASN A 179 -6.034 -2.173 0.286 1.00 0.00 O ATOM 95 CB ASN A 179 -7.299 -2.055 -2.383 1.00 0.00 C ATOM 96 CG ASN A 179 -7.226 -3.479 -2.956 1.00 0.00 C ATOM 97 OD1 ASN A 179 -8.152 -3.941 -3.619 1.00 0.00 O ATOM 98 ND2 ASN A 179 -6.137 -4.195 -2.718 1.00 0.00 N ATOM 0 H ASN A 179 -7.636 -0.228 0.121 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.930 -2.523 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.813 -1.414 -3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.286 -1.666 -2.276 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.059 -5.143 -3.087 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.376 -3.798 -2.166 1.00 0.00 H new ATOM 105 N PRO A 180 -7.699 -3.428 1.175 1.00 0.00 N ATOM 106 CA PRO A 180 -6.858 -3.951 2.302 1.00 0.00 C ATOM 107 C PRO A 180 -5.551 -4.748 2.007 1.00 0.00 C ATOM 108 O PRO A 180 -4.735 -4.847 2.929 1.00 0.00 O ATOM 109 CB PRO A 180 -7.846 -4.751 3.169 1.00 0.00 C ATOM 110 CG PRO A 180 -8.989 -5.113 2.230 1.00 0.00 C ATOM 111 CD PRO A 180 -9.098 -3.900 1.316 1.00 0.00 C ATOM 0 HA PRO A 180 -6.397 -3.087 2.779 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.376 -5.644 3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -8.200 -4.159 4.013 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -8.773 -6.021 1.667 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.916 -5.289 2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.529 -4.166 0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.737 -3.130 1.749 1.00 0.00 H new ATOM 119 N THR A 181 -5.355 -5.289 0.782 1.00 0.00 N ATOM 120 CA THR A 181 -4.132 -6.068 0.387 1.00 0.00 C ATOM 121 C THR A 181 -2.889 -5.143 0.125 1.00 0.00 C ATOM 122 O THR A 181 -1.859 -5.405 0.756 1.00 0.00 O ATOM 123 CB THR A 181 -4.429 -7.083 -0.775 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.319 -8.300 -0.448 1.00 0.00 O ATOM 125 CG2 THR A 181 -3.209 -7.626 -1.271 1.00 0.00 C ATOM 0 H THR A 181 -6.037 -5.204 0.028 1.00 0.00 H new ATOM 0 HA THR A 181 -3.850 -6.681 1.243 1.00 0.00 H new ATOM 0 HB THR A 181 -4.980 -6.466 -1.485 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.428 -8.850 -1.251 1.00 0.00 H new ATOM 0 HG21 THR A 181 -3.424 -8.329 -2.076 1.00 0.00 H new ATOM 0 HG22 THR A 181 -2.580 -6.821 -1.651 1.00 0.00 H new ATOM 0 HG23 THR A 181 -2.688 -8.145 -0.466 1.00 0.00 H new ATOM 133 N CYS A 182 -2.967 -4.111 -0.761 1.00 0.00 N ATOM 134 CA CYS A 182 -1.826 -3.192 -1.051 1.00 0.00 C ATOM 135 C CYS A 182 -1.263 -2.257 0.063 1.00 0.00 C ATOM 136 O CYS A 182 -0.174 -1.705 -0.142 1.00 0.00 O ATOM 137 CB CYS A 182 -2.165 -2.389 -2.320 1.00 0.00 C ATOM 138 SG CYS A 182 -3.673 -1.389 -2.205 1.00 0.00 S ATOM 0 H CYS A 182 -3.812 -3.893 -1.289 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.984 -3.875 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.327 -1.732 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -2.268 -3.082 -3.155 1.00 0.00 H new ATOM 143 N TRP A 183 -1.962 -2.100 1.205 1.00 0.00 N ATOM 144 CA TRP A 183 -1.552 -1.192 2.323 1.00 0.00 C ATOM 145 C TRP A 183 -0.313 -1.594 3.178 1.00 0.00 C ATOM 146 O TRP A 183 0.431 -0.684 3.562 1.00 0.00 O ATOM 147 CB TRP A 183 -2.787 -0.843 3.209 1.00 0.00 C ATOM 148 CG TRP A 183 -2.739 0.579 3.792 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.242 1.699 3.104 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.149 1.084 4.943 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.972 2.894 3.780 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.300 2.488 4.918 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.462 0.459 6.000 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -1.768 3.278 5.942 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.949 1.261 7.009 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.100 2.646 6.980 1.00 0.00 C ATOM 0 H TRP A 183 -2.833 -2.597 1.390 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.178 -0.306 1.811 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.694 -0.953 2.615 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.853 -1.561 4.027 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.773 1.643 2.165 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.215 3.844 3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.338 -0.614 6.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -1.875 4.353 5.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.422 0.803 7.833 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -0.688 3.240 7.783 1.00 0.00 H new ATOM 167 N ALA A 184 -0.111 -2.897 3.471 1.00 0.00 N ATOM 168 CA ALA A 184 1.027 -3.402 4.293 1.00 0.00 C ATOM 169 C ALA A 184 2.506 -3.160 3.845 1.00 0.00 C ATOM 170 O ALA A 184 3.407 -3.435 4.649 1.00 0.00 O ATOM 171 CB ALA A 184 0.777 -4.904 4.494 1.00 0.00 C ATOM 0 H ALA A 184 -0.732 -3.638 3.145 1.00 0.00 H new ATOM 0 HA ALA A 184 1.002 -2.786 5.192 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.583 -5.330 5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.173 -5.049 5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.744 -5.400 3.524 1.00 0.00 H new ATOM 177 N ILE A 185 2.757 -2.645 2.620 1.00 0.00 N ATOM 178 CA ILE A 185 4.127 -2.362 2.077 1.00 0.00 C ATOM 179 C ILE A 185 4.167 -0.864 1.630 1.00 0.00 C ATOM 180 O ILE A 185 3.957 -0.564 0.449 1.00 0.00 O ATOM 181 CB ILE A 185 4.634 -3.467 1.044 1.00 0.00 C ATOM 182 CG1 ILE A 185 6.183 -3.453 0.717 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.828 -3.565 -0.293 1.00 0.00 C ATOM 184 CD1 ILE A 185 7.168 -3.929 1.808 1.00 0.00 C ATOM 0 H ILE A 185 2.012 -2.408 1.964 1.00 0.00 H new ATOM 0 HA ILE A 185 4.893 -2.465 2.846 1.00 0.00 H new ATOM 0 HB ILE A 185 4.430 -4.366 1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.342 -4.072 -0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.456 -2.433 0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.257 -4.346 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.788 -3.806 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.877 -2.611 -0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 185 8.189 -3.860 1.432 1.00 0.00 H new ATOM 0 HD12 ILE A 185 7.064 -3.300 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.948 -4.964 2.071 1.00 0.00 H new