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 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= -4.92! K(o=-4.9!,f=-1) 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 8.936 3.020 -0.932 1.00 0.00 N ATOM 2 CA PRO A 172 7.861 3.933 -1.382 1.00 0.00 C ATOM 3 C PRO A 172 6.501 3.193 -1.420 1.00 0.00 C ATOM 4 O PRO A 172 6.427 2.061 -1.917 1.00 0.00 O ATOM 5 CB PRO A 172 8.319 4.446 -2.758 1.00 0.00 C ATOM 6 CG PRO A 172 9.426 3.491 -3.189 1.00 0.00 C ATOM 7 CD PRO A 172 10.069 3.086 -1.870 1.00 0.00 C ATOM 0 HA PRO A 172 7.700 4.771 -0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.496 4.445 -3.473 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.685 5.471 -2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 172 9.028 2.629 -3.724 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.141 3.977 -3.853 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.577 2.125 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 172 10.813 3.814 -1.548 1.00 0.00 H new ATOM 16 N CYS A 173 5.453 3.867 -0.911 1.00 0.00 N ATOM 17 CA CYS A 173 4.071 3.339 -0.864 1.00 0.00 C ATOM 18 C CYS A 173 3.300 3.811 -2.116 1.00 0.00 C ATOM 19 O CYS A 173 3.286 5.005 -2.438 1.00 0.00 O ATOM 20 CB CYS A 173 3.371 3.848 0.403 1.00 0.00 C ATOM 21 SG CYS A 173 4.115 3.089 1.857 1.00 0.00 S ATOM 0 H CYS A 173 5.540 4.803 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 173 4.095 2.249 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 173 3.454 4.933 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.308 3.612 0.362 1.00 0.00 H new ATOM 26 N SER A 174 2.656 2.835 -2.780 1.00 0.00 N ATOM 27 CA SER A 174 1.829 3.023 -3.993 1.00 0.00 C ATOM 28 C SER A 174 0.474 3.741 -3.697 1.00 0.00 C ATOM 29 O SER A 174 -0.012 3.727 -2.559 1.00 0.00 O ATOM 30 CB SER A 174 1.650 1.612 -4.601 1.00 0.00 C ATOM 31 OG SER A 174 0.907 1.705 -5.808 1.00 0.00 O ATOM 0 H SER A 174 2.696 1.861 -2.480 1.00 0.00 H new ATOM 0 HA SER A 174 2.318 3.690 -4.703 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.624 1.162 -4.795 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.134 0.963 -3.894 1.00 0.00 H new ATOM 0 HG SER A 174 0.796 0.811 -6.193 1.00 0.00 H new ATOM 37 N ILE A 175 -0.108 4.363 -4.749 1.00 0.00 N ATOM 38 CA ILE A 175 -1.410 5.111 -4.707 1.00 0.00 C ATOM 39 C ILE A 175 -2.614 4.118 -4.520 1.00 0.00 C ATOM 40 O ILE A 175 -3.254 3.693 -5.488 1.00 0.00 O ATOM 41 CB ILE A 175 -1.567 6.172 -5.883 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.609 7.333 -5.643 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.587 5.626 -7.352 1.00 0.00 C ATOM 44 CD1 ILE A 175 -4.138 7.078 -5.553 1.00 0.00 C ATOM 0 H ILE A 175 0.315 4.365 -5.677 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.413 5.745 -3.820 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.589 6.648 -5.804 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.320 7.824 -4.714 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -2.460 8.056 -6.445 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.699 6.458 -8.048 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.653 5.103 -7.559 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.423 4.937 -7.473 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -4.655 8.023 -5.385 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -4.488 6.634 -6.485 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -4.345 6.398 -4.726 1.00 0.00 H new ATOM 56 N CYS A 176 -2.838 3.777 -3.240 1.00 0.00 N ATOM 57 CA CYS A 176 -3.891 2.854 -2.776 1.00 0.00 C ATOM 58 C CYS A 176 -4.618 3.585 -1.626 1.00 0.00 C ATOM 59 O CYS A 176 -4.030 3.850 -0.568 1.00 0.00 O ATOM 60 CB CYS A 176 -3.247 1.544 -2.291 1.00 0.00 C ATOM 61 SG CYS A 176 -2.602 0.601 -3.686 1.00 0.00 S ATOM 0 H CYS A 176 -2.274 4.147 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.593 2.591 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.441 1.766 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.983 0.948 -1.751 1.00 0.00 H new ATOM 66 N SER A 177 -5.887 3.938 -1.890 1.00 0.00 N ATOM 67 CA SER A 177 -6.782 4.626 -0.917 1.00 0.00 C ATOM 68 C SER A 177 -7.443 3.675 0.130 1.00 0.00 C ATOM 69 O SER A 177 -7.298 3.953 1.326 1.00 0.00 O ATOM 70 CB SER A 177 -7.760 5.536 -1.683 1.00 0.00 C ATOM 71 OG SER A 177 -8.629 4.747 -2.483 1.00 0.00 O ATOM 0 H SER A 177 -6.333 3.757 -2.789 1.00 0.00 H new ATOM 0 HA SER A 177 -6.172 5.265 -0.278 1.00 0.00 H new ATOM 0 HB2 SER A 177 -8.341 6.133 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.206 6.233 -2.312 1.00 0.00 H new ATOM 0 HG SER A 177 -9.250 5.332 -2.966 1.00 0.00 H new ATOM 77 N ASN A 178 -8.157 2.597 -0.297 1.00 0.00 N ATOM 78 CA ASN A 178 -8.801 1.592 0.593 1.00 0.00 C ATOM 79 C ASN A 178 -8.651 0.235 -0.158 1.00 0.00 C ATOM 80 O ASN A 178 -9.472 -0.108 -1.020 1.00 0.00 O ATOM 81 CB ASN A 178 -10.271 1.988 0.918 1.00 0.00 C ATOM 82 CG ASN A 178 -10.923 1.154 2.032 1.00 0.00 C ATOM 83 OD1 ASN A 178 -10.782 1.462 3.214 1.00 0.00 O ATOM 84 ND2 ASN A 178 -11.638 0.094 1.686 1.00 0.00 N ATOM 0 H ASN A 178 -8.303 2.399 -1.287 1.00 0.00 H new ATOM 0 HA ASN A 178 -8.333 1.526 1.575 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.296 3.039 1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -10.869 1.892 0.012 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.081 -0.479 2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -11.746 -0.149 0.701 1.00 0.00 H new ATOM 91 N ASN A 179 -7.545 -0.492 0.144 1.00 0.00 N ATOM 92 CA ASN A 179 -7.212 -1.813 -0.447 1.00 0.00 C ATOM 93 C ASN A 179 -6.402 -2.558 0.688 1.00 0.00 C ATOM 94 O ASN A 179 -5.195 -2.280 0.748 1.00 0.00 O ATOM 95 CB ASN A 179 -6.483 -1.708 -1.820 1.00 0.00 C ATOM 96 CG ASN A 179 -6.384 -3.039 -2.581 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.297 -3.415 -3.314 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.290 -3.772 -2.430 1.00 0.00 N ATOM 0 H ASN A 179 -6.848 -0.171 0.816 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.099 -2.383 -0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.007 -0.984 -2.443 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.478 -1.319 -1.657 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.198 -4.659 -2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.540 -3.449 -1.819 1.00 0.00 H new ATOM 105 N PRO A 180 -6.927 -3.466 1.601 1.00 0.00 N ATOM 106 CA PRO A 180 -6.103 -4.154 2.650 1.00 0.00 C ATOM 107 C PRO A 180 -4.741 -4.830 2.306 1.00 0.00 C ATOM 108 O PRO A 180 -3.882 -4.860 3.193 1.00 0.00 O ATOM 109 CB PRO A 180 -7.087 -5.146 3.290 1.00 0.00 C ATOM 110 CG PRO A 180 -8.445 -4.463 3.176 1.00 0.00 C ATOM 111 CD PRO A 180 -8.371 -3.729 1.841 1.00 0.00 C ATOM 0 HA PRO A 180 -5.703 -3.366 3.288 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.080 -6.104 2.770 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -6.829 -5.346 4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.260 -5.187 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.617 -3.774 4.003 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -8.797 -4.332 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -8.937 -2.798 1.875 1.00 0.00 H new ATOM 119 N THR A 181 -4.555 -5.347 1.067 1.00 0.00 N ATOM 120 CA THR A 181 -3.287 -5.997 0.604 1.00 0.00 C ATOM 121 C THR A 181 -2.203 -4.933 0.205 1.00 0.00 C ATOM 122 O THR A 181 -1.127 -4.958 0.813 1.00 0.00 O ATOM 123 CB THR A 181 -3.644 -7.076 -0.472 1.00 0.00 C ATOM 124 OG1 THR A 181 -2.564 -8.131 -0.772 1.00 0.00 O ATOM 125 CG2 THR A 181 -3.961 -6.406 -1.684 1.00 0.00 C ATOM 0 H THR A 181 -5.280 -5.329 0.350 1.00 0.00 H new ATOM 0 HA THR A 181 -2.795 -6.537 1.413 1.00 0.00 H new ATOM 0 HB THR A 181 -4.477 -7.637 -0.047 1.00 0.00 H new ATOM 0 HG1 THR A 181 -2.894 -8.752 -1.454 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.214 -7.139 -2.450 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.811 -5.743 -1.522 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.102 -5.821 -2.012 1.00 0.00 H new ATOM 133 N CYS A 182 -2.485 -4.028 -0.768 1.00 0.00 N ATOM 134 CA CYS A 182 -1.559 -2.937 -1.206 1.00 0.00 C ATOM 135 C CYS A 182 -1.024 -1.935 -0.132 1.00 0.00 C ATOM 136 O CYS A 182 0.089 -1.434 -0.325 1.00 0.00 O ATOM 137 CB CYS A 182 -2.272 -2.191 -2.361 1.00 0.00 C ATOM 138 SG CYS A 182 -1.326 -0.792 -3.016 1.00 0.00 S ATOM 0 H CYS A 182 -3.368 -4.031 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.633 -3.432 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.470 -2.895 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.238 -1.831 -2.008 1.00 0.00 H new ATOM 143 N TRP A 183 -1.802 -1.638 0.933 1.00 0.00 N ATOM 144 CA TRP A 183 -1.433 -0.659 2.003 1.00 0.00 C ATOM 145 C TRP A 183 -0.302 -1.101 2.988 1.00 0.00 C ATOM 146 O TRP A 183 0.661 -0.342 3.144 1.00 0.00 O ATOM 147 CB TRP A 183 -2.725 -0.104 2.698 1.00 0.00 C ATOM 148 CG TRP A 183 -2.742 1.420 2.882 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.189 2.298 1.879 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.333 2.231 3.932 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.068 3.639 2.263 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.538 3.572 3.539 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.788 1.934 5.195 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.202 4.623 4.397 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.465 2.993 6.031 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.669 4.313 5.639 1.00 0.00 C ATOM 0 H TRP A 183 -2.714 -2.070 1.084 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.940 0.169 1.494 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.594 -0.396 2.108 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.829 -0.577 3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.580 1.976 0.925 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.313 4.471 1.727 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.626 0.912 5.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.354 5.650 4.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.047 2.789 7.006 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.407 5.112 6.316 1.00 0.00 H new ATOM 167 N ALA A 184 -0.432 -2.285 3.628 1.00 0.00 N ATOM 168 CA ALA A 184 0.564 -2.819 4.599 1.00 0.00 C ATOM 169 C ALA A 184 1.958 -3.306 4.096 1.00 0.00 C ATOM 170 O ALA A 184 2.820 -3.555 4.949 1.00 0.00 O ATOM 171 CB ALA A 184 -0.143 -3.950 5.361 1.00 0.00 C ATOM 0 H ALA A 184 -1.231 -2.903 3.489 1.00 0.00 H new ATOM 0 HA ALA A 184 0.858 -1.956 5.197 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.543 -4.381 6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -1.017 -3.551 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -0.457 -4.722 4.658 1.00 0.00 H new ATOM 177 N ILE A 185 2.195 -3.429 2.769 1.00 0.00 N ATOM 178 CA ILE A 185 3.478 -3.912 2.176 1.00 0.00 C ATOM 179 C ILE A 185 3.793 -2.965 0.981 1.00 0.00 C ATOM 180 O ILE A 185 3.292 -3.193 -0.125 1.00 0.00 O ATOM 181 CB ILE A 185 3.506 -5.483 1.902 1.00 0.00 C ATOM 182 CG1 ILE A 185 4.931 -6.109 1.621 1.00 0.00 C ATOM 183 CG2 ILE A 185 2.489 -6.015 0.837 1.00 0.00 C ATOM 184 CD1 ILE A 185 5.921 -6.240 2.801 1.00 0.00 C ATOM 0 H ILE A 185 1.495 -3.194 2.065 1.00 0.00 H new ATOM 0 HA ILE A 185 4.307 -3.843 2.880 1.00 0.00 H new ATOM 0 HB ILE A 185 3.173 -5.838 2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 185 4.780 -7.104 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.412 -5.508 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.600 -7.095 0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 185 1.473 -5.783 1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.685 -5.538 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 185 6.851 -6.686 2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.126 -5.253 3.215 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.485 -6.874 3.573 1.00 0.00 H new ATOM 196 N CYS A 186 4.619 -1.935 1.253 1.00 0.00 N ATOM 197 CA CYS A 186 5.057 -0.927 0.261 1.00 0.00 C ATOM 198 C CYS A 186 6.311 -1.462 -0.476 1.00 0.00 C ATOM 199 O CYS A 186 7.360 -1.696 0.136 1.00 0.00 O ATOM 200 CB CYS A 186 5.378 0.394 0.975 1.00 0.00 C ATOM 201 SG CYS A 186 3.907 1.100 1.740 1.00 0.00 S ATOM 0 H CYS A 186 5.008 -1.776 2.182 1.00 0.00 H new ATOM 0 HA CYS A 186 4.263 -0.745 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 186 6.139 0.223 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 186 5.795 1.104 0.261 1.00 0.00 H new ATOM 206 N LYS A 187 6.158 -1.686 -1.806 1.00 0.00 N ATOM 207 CA LYS A 187 7.200 -2.203 -2.759 1.00 0.00 C ATOM 208 C LYS A 187 7.730 -3.599 -2.353 1.00 0.00 C ATOM 209 O LYS A 187 8.338 -3.718 -1.267 1.00 0.00 O ATOM 210 CB LYS A 187 8.332 -1.170 -3.091 1.00 0.00 C ATOM 211 CG LYS A 187 9.103 -1.358 -4.425 1.00 0.00 C ATOM 212 CD LYS A 187 10.219 -0.316 -4.660 1.00 0.00 C ATOM 213 CE LYS A 187 10.973 -0.516 -5.984 1.00 0.00 C ATOM 214 NZ LYS A 187 12.018 0.510 -6.138 1.00 0.00 N ATOM 215 OXT LYS A 187 7.538 -4.566 -3.122 1.00 0.00 O ATOM 0 H LYS A 187 5.270 -1.506 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 187 6.684 -2.342 -3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 187 7.888 -0.174 -3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 187 9.057 -1.192 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 187 9.543 -2.355 -4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 187 8.395 -1.309 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 187 9.782 0.682 -4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 187 10.930 -0.364 -3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 187 11.422 -1.509 -6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 187 10.275 -0.462 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 12.519 0.363 -7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 11.581 1.454 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 12.693 0.439 -5.350 1.00 0.00 H new TER 229 LYS A 187