USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 24:sc= 0.548 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.18) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.080 5.399 -1.205 1.00 0.00 N ATOM 2 CA PRO A 172 7.959 5.508 -2.161 1.00 0.00 C ATOM 3 C PRO A 172 6.820 4.535 -1.799 1.00 0.00 C ATOM 4 O PRO A 172 7.080 3.343 -1.599 1.00 0.00 O ATOM 5 CB PRO A 172 8.597 5.208 -3.524 1.00 0.00 C ATOM 6 CG PRO A 172 10.019 5.736 -3.377 1.00 0.00 C ATOM 7 CD PRO A 172 10.366 5.404 -1.929 1.00 0.00 C ATOM 0 HA PRO A 172 7.485 6.489 -2.154 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.586 4.141 -3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.066 5.707 -4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.702 5.253 -4.076 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.072 6.808 -3.568 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.861 4.435 -1.856 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.049 6.143 -1.510 1.00 0.00 H new ATOM 16 N CYS A 173 5.580 5.065 -1.728 1.00 0.00 N ATOM 17 CA CYS A 173 4.356 4.287 -1.400 1.00 0.00 C ATOM 18 C CYS A 173 3.229 4.752 -2.349 1.00 0.00 C ATOM 19 O CYS A 173 2.981 5.957 -2.484 1.00 0.00 O ATOM 20 CB CYS A 173 3.928 4.518 0.058 1.00 0.00 C ATOM 21 SG CYS A 173 5.228 3.963 1.184 1.00 0.00 S ATOM 0 H CYS A 173 5.394 6.053 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 173 4.558 3.223 -1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 173 3.722 5.576 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.004 3.978 0.263 1.00 0.00 H new ATOM 26 N SER A 174 2.543 3.771 -2.972 1.00 0.00 N ATOM 27 CA SER A 174 1.450 3.986 -3.947 1.00 0.00 C ATOM 28 C SER A 174 0.148 4.522 -3.296 1.00 0.00 C ATOM 29 O SER A 174 -0.249 4.061 -2.221 1.00 0.00 O ATOM 30 CB SER A 174 1.171 2.642 -4.646 1.00 0.00 C ATOM 31 OG SER A 174 2.316 2.196 -5.364 1.00 0.00 O ATOM 0 H SER A 174 2.737 2.783 -2.808 1.00 0.00 H new ATOM 0 HA SER A 174 1.770 4.749 -4.656 1.00 0.00 H new ATOM 0 HB2 SER A 174 0.887 1.894 -3.905 1.00 0.00 H new ATOM 0 HB3 SER A 174 0.328 2.751 -5.329 1.00 0.00 H new ATOM 0 HG SER A 174 2.117 1.340 -5.798 1.00 0.00 H new ATOM 37 N ILE A 175 -0.485 5.490 -3.993 1.00 0.00 N ATOM 38 CA ILE A 175 -1.766 6.163 -3.587 1.00 0.00 C ATOM 39 C ILE A 175 -2.972 5.161 -3.735 1.00 0.00 C ATOM 40 O ILE A 175 -3.683 5.170 -4.746 1.00 0.00 O ATOM 41 CB ILE A 175 -1.937 7.614 -4.227 1.00 0.00 C ATOM 42 CG1 ILE A 175 -3.008 8.527 -3.492 1.00 0.00 C ATOM 43 CG2 ILE A 175 -2.110 7.643 -5.789 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.818 10.064 -3.476 1.00 0.00 C ATOM 0 H ILE A 175 -0.121 5.843 -4.878 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.737 6.405 -2.525 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.964 8.068 -4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -3.978 8.323 -3.946 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -3.065 8.194 -2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -2.218 8.675 -6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -1.233 7.199 -6.260 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.998 7.076 -6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -3.641 10.527 -2.932 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -1.876 10.309 -2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.803 10.439 -4.499 1.00 0.00 H new ATOM 56 N CYS A 176 -3.128 4.330 -2.689 1.00 0.00 N ATOM 57 CA CYS A 176 -4.154 3.278 -2.584 1.00 0.00 C ATOM 58 C CYS A 176 -5.455 3.870 -1.998 1.00 0.00 C ATOM 59 O CYS A 176 -5.450 4.518 -0.946 1.00 0.00 O ATOM 60 CB CYS A 176 -3.603 2.183 -1.660 1.00 0.00 C ATOM 61 SG CYS A 176 -4.757 0.809 -1.520 1.00 0.00 S ATOM 0 H CYS A 176 -2.524 4.374 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.384 2.864 -3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.650 1.823 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.409 2.601 -0.672 1.00 0.00 H new ATOM 66 N SER A 177 -6.536 3.610 -2.743 1.00 0.00 N ATOM 67 CA SER A 177 -7.919 4.027 -2.420 1.00 0.00 C ATOM 68 C SER A 177 -8.825 2.826 -2.776 1.00 0.00 C ATOM 69 O SER A 177 -8.923 2.431 -3.943 1.00 0.00 O ATOM 70 CB SER A 177 -8.322 5.290 -3.202 1.00 0.00 C ATOM 71 OG SER A 177 -8.228 5.071 -4.604 1.00 0.00 O ATOM 0 H SER A 177 -6.478 3.087 -3.617 1.00 0.00 H new ATOM 0 HA SER A 177 -8.014 4.289 -1.366 1.00 0.00 H new ATOM 0 HB2 SER A 177 -9.342 5.574 -2.942 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.677 6.121 -2.916 1.00 0.00 H new ATOM 0 HG SER A 177 -8.302 4.112 -4.791 1.00 0.00 H new ATOM 77 N ASN A 178 -9.472 2.238 -1.736 1.00 0.00 N ATOM 78 CA ASN A 178 -10.402 1.058 -1.805 1.00 0.00 C ATOM 79 C ASN A 178 -9.695 -0.231 -2.351 1.00 0.00 C ATOM 80 O ASN A 178 -9.763 -0.527 -3.551 1.00 0.00 O ATOM 81 CB ASN A 178 -11.787 1.384 -2.453 1.00 0.00 C ATOM 82 CG ASN A 178 -12.908 0.360 -2.191 1.00 0.00 C ATOM 83 OD1 ASN A 178 -13.089 -0.584 -2.959 1.00 0.00 O ATOM 84 ND2 ASN A 178 -13.673 0.519 -1.120 1.00 0.00 N ATOM 0 H ASN A 178 -9.361 2.581 -0.782 1.00 0.00 H new ATOM 0 HA ASN A 178 -10.665 0.812 -0.776 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -12.117 2.357 -2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.650 1.477 -3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -14.422 -0.146 -0.925 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -13.513 1.306 -0.491 1.00 0.00 H new ATOM 91 N ASN A 179 -8.973 -0.932 -1.445 1.00 0.00 N ATOM 92 CA ASN A 179 -8.230 -2.187 -1.731 1.00 0.00 C ATOM 93 C ASN A 179 -8.029 -2.847 -0.307 1.00 0.00 C ATOM 94 O ASN A 179 -7.242 -2.244 0.441 1.00 0.00 O ATOM 95 CB ASN A 179 -6.881 -2.043 -2.488 1.00 0.00 C ATOM 96 CG ASN A 179 -7.029 -1.615 -3.955 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.239 -2.446 -4.837 1.00 0.00 O ATOM 98 ND2 ASN A 179 -6.924 -0.327 -4.246 1.00 0.00 N ATOM 0 H ASN A 179 -8.888 -0.636 -0.473 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.805 -2.791 -2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -6.261 -1.313 -1.968 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.352 -2.995 -2.450 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -7.017 -0.013 -5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -6.750 0.351 -3.504 1.00 0.00 H new ATOM 105 N PRO A 180 -8.632 -4.010 0.162 1.00 0.00 N ATOM 106 CA PRO A 180 -8.413 -4.571 1.535 1.00 0.00 C ATOM 107 C PRO A 180 -6.983 -4.662 2.146 1.00 0.00 C ATOM 108 O PRO A 180 -6.850 -4.322 3.327 1.00 0.00 O ATOM 109 CB PRO A 180 -9.166 -5.912 1.513 1.00 0.00 C ATOM 110 CG PRO A 180 -10.326 -5.684 0.551 1.00 0.00 C ATOM 111 CD PRO A 180 -9.753 -4.734 -0.495 1.00 0.00 C ATOM 0 HA PRO A 180 -8.787 -3.835 2.247 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -8.522 -6.723 1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -9.522 -6.183 2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -10.662 -6.618 0.101 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -11.186 -5.248 1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.401 -5.284 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -10.514 -4.036 -0.844 1.00 0.00 H new ATOM 119 N THR A 181 -5.945 -5.108 1.387 1.00 0.00 N ATOM 120 CA THR A 181 -4.518 -5.179 1.865 1.00 0.00 C ATOM 121 C THR A 181 -3.487 -4.883 0.718 1.00 0.00 C ATOM 122 O THR A 181 -2.768 -5.773 0.244 1.00 0.00 O ATOM 123 CB THR A 181 -4.168 -6.408 2.760 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.225 -7.830 2.161 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.019 -6.380 3.897 1.00 0.00 C ATOM 0 H THR A 181 -6.064 -5.430 0.427 1.00 0.00 H new ATOM 0 HA THR A 181 -4.419 -4.355 2.572 1.00 0.00 H new ATOM 0 HB THR A 181 -3.106 -6.268 2.959 1.00 0.00 H new ATOM 0 HG1 THR A 181 -3.978 -8.484 2.847 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.794 -7.231 4.541 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.858 -5.454 4.449 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.059 -6.434 3.575 1.00 0.00 H new ATOM 133 N CYS A 182 -3.482 -3.611 0.272 1.00 0.00 N ATOM 134 CA CYS A 182 -2.555 -3.061 -0.757 1.00 0.00 C ATOM 135 C CYS A 182 -1.118 -2.802 -0.203 1.00 0.00 C ATOM 136 O CYS A 182 -0.201 -3.552 -0.554 1.00 0.00 O ATOM 137 CB CYS A 182 -3.259 -1.934 -1.559 1.00 0.00 C ATOM 138 SG CYS A 182 -3.903 -0.648 -0.460 1.00 0.00 S ATOM 0 H CYS A 182 -4.138 -2.913 0.622 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.332 -3.811 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.555 -1.493 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -4.075 -2.357 -2.145 1.00 0.00 H new ATOM 143 N TRP A 183 -0.942 -1.741 0.623 1.00 0.00 N ATOM 144 CA TRP A 183 0.340 -1.356 1.273 1.00 0.00 C ATOM 145 C TRP A 183 0.683 -2.286 2.472 1.00 0.00 C ATOM 146 O TRP A 183 0.354 -1.987 3.625 1.00 0.00 O ATOM 147 CB TRP A 183 0.420 0.163 1.573 1.00 0.00 C ATOM 148 CG TRP A 183 -0.607 0.776 2.542 1.00 0.00 C ATOM 149 CD1 TRP A 183 -1.810 1.355 2.103 1.00 0.00 C ATOM 150 CD2 TRP A 183 -0.575 0.980 3.918 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.535 1.922 3.160 1.00 0.00 N ATOM 152 CE2 TRP A 183 -1.748 1.681 4.272 1.00 0.00 C ATOM 153 CE3 TRP A 183 0.369 0.628 4.903 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -1.986 2.044 5.600 1.00 0.00 C ATOM 155 CZ3 TRP A 183 0.111 0.995 6.214 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.044 1.694 6.557 1.00 0.00 C ATOM 0 H TRP A 183 -1.707 -1.111 0.863 1.00 0.00 H new ATOM 0 HA TRP A 183 1.143 -1.524 0.555 1.00 0.00 H new ATOM 0 HB2 TRP A 183 1.414 0.371 1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 183 0.338 0.693 0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -2.137 1.362 1.074 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.434 2.401 3.119 1.00 0.00 H new ATOM 0 HE3 TRP A 183 1.268 0.088 4.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.880 2.583 5.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 0.820 0.734 6.986 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.210 1.969 7.588 1.00 0.00 H new ATOM 167 N ALA A 184 1.290 -3.443 2.156 1.00 0.00 N ATOM 168 CA ALA A 184 1.726 -4.445 3.171 1.00 0.00 C ATOM 169 C ALA A 184 2.958 -4.063 4.050 1.00 0.00 C ATOM 170 O ALA A 184 2.860 -4.224 5.272 1.00 0.00 O ATOM 171 CB ALA A 184 1.835 -5.825 2.504 1.00 0.00 C ATOM 0 H ALA A 184 1.496 -3.719 1.196 1.00 0.00 H new ATOM 0 HA ALA A 184 0.944 -4.470 3.930 1.00 0.00 H new ATOM 0 HB1 ALA A 184 2.154 -6.562 3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 184 0.864 -6.112 2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 184 2.565 -5.782 1.696 1.00 0.00 H new ATOM 177 N ILE A 185 4.081 -3.596 3.451 1.00 0.00 N ATOM 178 CA ILE A 185 5.310 -3.176 4.188 1.00 0.00 C ATOM 179 C ILE A 185 5.871 -2.096 3.204 1.00 0.00 C ATOM 180 O ILE A 185 6.481 -2.454 2.190 1.00 0.00 O ATOM 181 CB ILE A 185 6.359 -4.324 4.568 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.800 -5.655 5.221 1.00 0.00 C ATOM 183 CG2 ILE A 185 7.502 -3.777 5.491 1.00 0.00 C ATOM 184 CD1 ILE A 185 5.223 -6.703 4.250 1.00 0.00 C ATOM 0 H ILE A 185 4.165 -3.498 2.439 1.00 0.00 H new ATOM 0 HA ILE A 185 5.093 -2.825 5.197 1.00 0.00 H new ATOM 0 HB ILE A 185 6.719 -4.616 3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.605 -6.122 5.789 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.022 -5.385 5.935 1.00 0.00 H new ATOM 0 HG21 ILE A 185 8.195 -4.584 5.729 1.00 0.00 H new ATOM 0 HG22 ILE A 185 8.036 -2.980 4.975 1.00 0.00 H new ATOM 0 HG23 ILE A 185 7.070 -3.387 6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 185 4.873 -7.568 4.814 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.390 -6.268 3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.998 -7.016 3.550 1.00 0.00 H new ATOM 196 N CYS A 186 5.633 -0.804 3.523 1.00 0.00 N ATOM 197 CA CYS A 186 6.120 0.359 2.736 1.00 0.00 C ATOM 198 C CYS A 186 6.526 1.455 3.749 1.00 0.00 C ATOM 199 O CYS A 186 5.687 1.905 4.542 1.00 0.00 O ATOM 200 CB CYS A 186 5.054 0.889 1.760 1.00 0.00 C ATOM 201 SG CYS A 186 5.818 2.116 0.683 1.00 0.00 S ATOM 0 H CYS A 186 5.091 -0.533 4.344 1.00 0.00 H new ATOM 0 HA CYS A 186 6.967 0.057 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 186 4.642 0.071 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 186 4.225 1.333 2.311 1.00 0.00 H new ATOM 206 N LYS A 187 7.813 1.854 3.707 1.00 0.00 N ATOM 207 CA LYS A 187 8.389 2.897 4.603 1.00 0.00 C ATOM 208 C LYS A 187 9.339 3.728 3.729 1.00 0.00 C ATOM 209 O LYS A 187 9.096 4.947 3.589 1.00 0.00 O ATOM 210 CB LYS A 187 9.126 2.311 5.843 1.00 0.00 C ATOM 211 CG LYS A 187 8.221 1.758 6.973 1.00 0.00 C ATOM 212 CD LYS A 187 8.996 1.163 8.167 1.00 0.00 C ATOM 213 CE LYS A 187 8.086 0.621 9.282 1.00 0.00 C ATOM 214 NZ LYS A 187 8.894 0.071 10.382 1.00 0.00 N ATOM 215 OXT LYS A 187 10.324 3.181 3.183 1.00 0.00 O ATOM 0 H LYS A 187 8.491 1.465 3.051 1.00 0.00 H new ATOM 0 HA LYS A 187 7.589 3.503 5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 187 9.782 1.509 5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 187 9.763 3.089 6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 187 7.578 2.561 7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 187 7.569 0.990 6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 187 9.637 0.357 7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 187 9.650 1.929 8.583 1.00 0.00 H new ATOM 0 HE2 LYS A 187 7.445 1.419 9.657 1.00 0.00 H new ATOM 0 HE3 LYS A 187 7.431 -0.153 8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 8.265 -0.291 11.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 9.487 -0.704 10.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 9.501 0.819 10.774 1.00 0.00 H new TER 229 LYS A 187