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= -0.0526 X(o=-0.053,f=-0.066) USER MOD Single : A 179 ASN : amide:sc= -4.52! K(o=-4.5!,f=-0.8) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.697 4.215 -0.933 1.00 0.00 N ATOM 2 CA PRO A 172 8.634 4.076 -1.949 1.00 0.00 C ATOM 3 C PRO A 172 7.385 3.392 -1.359 1.00 0.00 C ATOM 4 O PRO A 172 7.510 2.330 -0.737 1.00 0.00 O ATOM 5 CB PRO A 172 9.298 3.257 -3.064 1.00 0.00 C ATOM 6 CG PRO A 172 10.757 3.702 -3.015 1.00 0.00 C ATOM 7 CD PRO A 172 11.013 3.905 -1.524 1.00 0.00 C ATOM 0 HA PRO A 172 8.264 5.031 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 172 9.199 2.186 -2.888 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.848 3.463 -4.035 1.00 0.00 H new ATOM 0 HG2 PRO A 172 11.422 2.949 -3.438 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.916 4.621 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.443 3.010 -1.075 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.720 4.717 -1.355 1.00 0.00 H new ATOM 16 N CYS A 173 6.205 4.012 -1.574 1.00 0.00 N ATOM 17 CA CYS A 173 4.893 3.506 -1.094 1.00 0.00 C ATOM 18 C CYS A 173 3.867 3.640 -2.241 1.00 0.00 C ATOM 19 O CYS A 173 3.756 4.707 -2.859 1.00 0.00 O ATOM 20 CB CYS A 173 4.426 4.324 0.120 1.00 0.00 C ATOM 21 SG CYS A 173 2.945 3.579 0.833 1.00 0.00 S ATOM 0 H CYS A 173 6.132 4.888 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 173 4.986 2.462 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.218 4.365 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.218 5.351 -0.181 1.00 0.00 H new ATOM 0 HG CYS A 173 2.560 4.277 1.860 1.00 0.00 H new ATOM 26 N SER A 174 3.105 2.552 -2.476 1.00 0.00 N ATOM 27 CA SER A 174 2.064 2.454 -3.526 1.00 0.00 C ATOM 28 C SER A 174 0.807 3.303 -3.200 1.00 0.00 C ATOM 29 O SER A 174 0.346 3.315 -2.054 1.00 0.00 O ATOM 30 CB SER A 174 1.674 0.973 -3.674 1.00 0.00 C ATOM 31 OG SER A 174 2.788 0.196 -4.094 1.00 0.00 O ATOM 0 H SER A 174 3.197 1.696 -1.929 1.00 0.00 H new ATOM 0 HA SER A 174 2.472 2.849 -4.456 1.00 0.00 H new ATOM 0 HB2 SER A 174 1.299 0.594 -2.723 1.00 0.00 H new ATOM 0 HB3 SER A 174 0.864 0.876 -4.397 1.00 0.00 H new ATOM 0 HG SER A 174 2.519 -0.742 -4.180 1.00 0.00 H new ATOM 37 N ILE A 175 0.288 3.987 -4.240 1.00 0.00 N ATOM 38 CA ILE A 175 -0.926 4.870 -4.182 1.00 0.00 C ATOM 39 C ILE A 175 -2.235 4.016 -4.004 1.00 0.00 C ATOM 40 O ILE A 175 -2.942 3.732 -4.977 1.00 0.00 O ATOM 41 CB ILE A 175 -0.930 5.994 -5.316 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.916 7.212 -5.095 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.090 5.462 -6.779 1.00 0.00 C ATOM 44 CD1 ILE A 175 -1.582 8.234 -3.985 1.00 0.00 C ATOM 0 H ILE A 175 0.701 3.949 -5.172 1.00 0.00 H new ATOM 0 HA ILE A 175 -0.888 5.477 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 175 0.083 6.378 -5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -1.988 7.756 -6.037 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -2.905 6.805 -4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.081 6.301 -7.474 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.266 4.788 -7.013 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.035 4.926 -6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.350 9.007 -3.959 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -1.545 7.726 -3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -0.614 8.692 -4.191 1.00 0.00 H new ATOM 56 N CYS A 176 -2.473 3.630 -2.739 1.00 0.00 N ATOM 57 CA CYS A 176 -3.622 2.815 -2.301 1.00 0.00 C ATOM 58 C CYS A 176 -4.217 3.525 -1.065 1.00 0.00 C ATOM 59 O CYS A 176 -3.552 3.660 -0.030 1.00 0.00 O ATOM 60 CB CYS A 176 -3.144 1.396 -1.948 1.00 0.00 C ATOM 61 SG CYS A 176 -2.687 0.514 -3.457 1.00 0.00 S ATOM 0 H CYS A 176 -1.854 3.883 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.374 2.719 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.290 1.447 -1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.933 0.856 -1.424 1.00 0.00 H new ATOM 66 N SER A 177 -5.463 4.000 -1.230 1.00 0.00 N ATOM 67 CA SER A 177 -6.244 4.682 -0.159 1.00 0.00 C ATOM 68 C SER A 177 -6.957 3.709 0.832 1.00 0.00 C ATOM 69 O SER A 177 -6.771 3.887 2.041 1.00 0.00 O ATOM 70 CB SER A 177 -7.161 5.740 -0.796 1.00 0.00 C ATOM 71 OG SER A 177 -8.137 5.108 -1.614 1.00 0.00 O ATOM 0 H SER A 177 -5.969 3.926 -2.113 1.00 0.00 H new ATOM 0 HA SER A 177 -5.546 5.201 0.498 1.00 0.00 H new ATOM 0 HB2 SER A 177 -7.651 6.325 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 177 -6.569 6.435 -1.392 1.00 0.00 H new ATOM 0 HG SER A 177 -8.718 5.788 -2.015 1.00 0.00 H new ATOM 77 N ASN A 178 -7.760 2.724 0.346 1.00 0.00 N ATOM 78 CA ASN A 178 -8.473 1.709 1.176 1.00 0.00 C ATOM 79 C ASN A 178 -8.506 0.394 0.341 1.00 0.00 C ATOM 80 O ASN A 178 -9.425 0.185 -0.462 1.00 0.00 O ATOM 81 CB ASN A 178 -9.861 2.187 1.704 1.00 0.00 C ATOM 82 CG ASN A 178 -10.957 2.534 0.675 1.00 0.00 C ATOM 83 OD1 ASN A 178 -11.789 1.696 0.330 1.00 0.00 O ATOM 84 ND2 ASN A 178 -10.976 3.759 0.172 1.00 0.00 N ATOM 0 H ASN A 178 -7.934 2.610 -0.652 1.00 0.00 H new ATOM 0 HA ASN A 178 -7.937 1.533 2.109 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.254 1.408 2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -9.695 3.069 2.323 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -11.687 4.019 -0.511 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -10.279 4.443 0.468 1.00 0.00 H new ATOM 91 N ASN A 179 -7.453 -0.447 0.500 1.00 0.00 N ATOM 92 CA ASN A 179 -7.294 -1.748 -0.196 1.00 0.00 C ATOM 93 C ASN A 179 -6.529 -2.661 0.844 1.00 0.00 C ATOM 94 O ASN A 179 -5.298 -2.516 0.871 1.00 0.00 O ATOM 95 CB ASN A 179 -6.610 -1.605 -1.589 1.00 0.00 C ATOM 96 CG ASN A 179 -6.665 -2.878 -2.448 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.640 -3.116 -3.160 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.637 -3.713 -2.403 1.00 0.00 N ATOM 0 H ASN A 179 -6.677 -0.235 1.127 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.246 -2.204 -0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.087 -0.791 -2.134 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.567 -1.323 -1.443 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.647 -4.565 -2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.835 -3.503 -1.808 1.00 0.00 H new ATOM 105 N PRO A 180 -7.114 -3.578 1.711 1.00 0.00 N ATOM 106 CA PRO A 180 -6.336 -4.426 2.674 1.00 0.00 C ATOM 107 C PRO A 180 -5.030 -5.161 2.251 1.00 0.00 C ATOM 108 O PRO A 180 -4.168 -5.336 3.119 1.00 0.00 O ATOM 109 CB PRO A 180 -7.390 -5.396 3.226 1.00 0.00 C ATOM 110 CG PRO A 180 -8.687 -4.598 3.220 1.00 0.00 C ATOM 111 CD PRO A 180 -8.571 -3.724 1.976 1.00 0.00 C ATOM 0 HA PRO A 180 -5.869 -3.739 3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.471 -6.289 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.134 -5.729 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.558 -5.251 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.791 -3.997 4.123 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.078 -4.184 1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.037 -2.752 2.137 1.00 0.00 H new ATOM 119 N THR A 181 -4.889 -5.572 0.967 1.00 0.00 N ATOM 120 CA THR A 181 -3.671 -6.257 0.428 1.00 0.00 C ATOM 121 C THR A 181 -2.554 -5.209 0.074 1.00 0.00 C ATOM 122 O THR A 181 -1.484 -5.291 0.686 1.00 0.00 O ATOM 123 CB THR A 181 -4.110 -7.244 -0.704 1.00 0.00 C ATOM 124 OG1 THR A 181 -3.084 -8.317 -1.113 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.437 -6.479 -1.855 1.00 0.00 C ATOM 0 H THR A 181 -5.618 -5.440 0.266 1.00 0.00 H new ATOM 0 HA THR A 181 -3.184 -6.883 1.176 1.00 0.00 H new ATOM 0 HB THR A 181 -4.952 -7.799 -0.290 1.00 0.00 H new ATOM 0 HG1 THR A 181 -3.462 -8.877 -1.823 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.747 -7.146 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.251 -5.794 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.564 -5.908 -2.173 1.00 0.00 H new ATOM 133 N CYS A 182 -2.805 -4.258 -0.863 1.00 0.00 N ATOM 134 CA CYS A 182 -1.846 -3.176 -1.241 1.00 0.00 C ATOM 135 C CYS A 182 -1.396 -2.162 -0.143 1.00 0.00 C ATOM 136 O CYS A 182 -0.331 -1.566 -0.331 1.00 0.00 O ATOM 137 CB CYS A 182 -2.485 -2.412 -2.426 1.00 0.00 C ATOM 138 SG CYS A 182 -1.481 -1.026 -3.021 1.00 0.00 S ATOM 0 H CYS A 182 -3.682 -4.216 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.912 -3.687 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.652 -3.108 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.462 -2.037 -2.121 1.00 0.00 H new ATOM 143 N TRP A 183 -2.186 -1.958 0.932 1.00 0.00 N ATOM 144 CA TRP A 183 -1.896 -0.957 2.005 1.00 0.00 C ATOM 145 C TRP A 183 -0.706 -1.239 2.970 1.00 0.00 C ATOM 146 O TRP A 183 0.032 -0.290 3.259 1.00 0.00 O ATOM 147 CB TRP A 183 -3.210 -0.594 2.768 1.00 0.00 C ATOM 148 CG TRP A 183 -3.287 0.884 3.172 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.812 1.871 2.319 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.814 1.569 4.283 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.671 3.156 2.850 1.00 0.00 N ATOM 152 CE2 TRP A 183 -3.055 2.944 4.071 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.164 1.131 5.452 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.648 3.891 5.015 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.776 2.086 6.378 1.00 0.00 C ATOM 156 CH2 TRP A 183 -2.014 3.441 6.164 1.00 0.00 C ATOM 0 H TRP A 183 -3.048 -2.480 1.090 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.517 -0.093 1.459 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -4.066 -0.837 2.139 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.286 -1.213 3.662 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -4.271 1.660 1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.956 4.043 2.435 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.973 0.082 5.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.822 4.945 4.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.279 1.773 7.284 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.698 4.157 6.908 1.00 0.00 H new ATOM 167 N ALA A 184 -0.537 -2.490 3.450 1.00 0.00 N ATOM 168 CA ALA A 184 0.557 -2.878 4.387 1.00 0.00 C ATOM 169 C ALA A 184 2.034 -2.858 3.907 1.00 0.00 C ATOM 170 O ALA A 184 2.907 -2.761 4.777 1.00 0.00 O ATOM 171 CB ALA A 184 0.228 -4.270 4.936 1.00 0.00 C ATOM 0 H ALA A 184 -1.152 -3.265 3.203 1.00 0.00 H new ATOM 0 HA ALA A 184 0.553 -2.072 5.121 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.011 -4.583 5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.727 -4.238 5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.165 -4.981 4.112 1.00 0.00 H new ATOM 177 N ILE A 185 2.315 -2.959 2.589 1.00 0.00 N ATOM 178 CA ILE A 185 3.702 -2.972 2.009 1.00 0.00 C ATOM 179 C ILE A 185 4.316 -1.525 1.874 1.00 0.00 C ATOM 180 O ILE A 185 4.697 -1.070 0.788 1.00 0.00 O ATOM 181 CB ILE A 185 3.806 -3.870 0.687 1.00 0.00 C ATOM 182 CG1 ILE A 185 2.824 -3.622 -0.530 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.852 -5.400 1.002 1.00 0.00 C ATOM 184 CD1 ILE A 185 2.934 -2.306 -1.321 1.00 0.00 C ATOM 0 H ILE A 185 1.586 -3.035 1.879 1.00 0.00 H new ATOM 0 HA ILE A 185 4.346 -3.474 2.731 1.00 0.00 H new ATOM 0 HB ILE A 185 4.757 -3.491 0.312 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.960 -4.442 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 185 1.805 -3.694 -0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.922 -5.961 0.070 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.721 -5.618 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.945 -5.690 1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.191 -2.298 -2.118 1.00 0.00 H new ATOM 0 HD12 ILE A 185 2.758 -1.464 -0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.931 -2.224 -1.754 1.00 0.00 H new