USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 7 SER OG : rot 180:sc= -0.422 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 95:sc= 1.25 USER MOD Single : A 15 THR OG1 : rot 115:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.9 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.663 7.313 -7.519 1.00 5.33 N ATOM 79 CA SER A 7 -0.356 8.638 -8.045 1.00 51.04 C ATOM 80 C SER A 7 1.141 8.788 -8.300 1.00 54.52 C ATOM 81 O SER A 7 1.585 9.020 -9.425 1.00 32.30 O ATOM 82 CB SER A 7 -0.831 9.719 -7.073 1.00 4.25 C ATOM 83 OG SER A 7 0.118 10.768 -6.973 1.00 73.51 O ATOM 0 HA SER A 7 -0.882 8.756 -8.993 1.00 51.04 H new ATOM 0 HB2 SER A 7 -1.787 10.120 -7.409 1.00 4.25 H new ATOM 0 HB3 SER A 7 -0.998 9.280 -6.089 1.00 4.25 H new ATOM 0 HG SER A 7 -0.210 11.447 -6.347 1.00 73.51 H new ATOM 89 N PRO A 8 1.938 8.654 -7.230 1.00 44.53 N ATOM 90 CA PRO A 8 3.397 8.771 -7.311 1.00 65.13 C ATOM 91 C PRO A 8 4.032 7.600 -8.054 1.00 22.13 C ATOM 92 O PRO A 8 5.234 7.598 -8.318 1.00 74.14 O ATOM 93 CB PRO A 8 3.835 8.774 -5.844 1.00 50.44 C ATOM 94 CG PRO A 8 2.748 8.054 -5.123 1.00 43.53 C ATOM 95 CD PRO A 8 1.478 8.378 -5.859 1.00 54.33 C ATOM 0 HA PRO A 8 3.704 9.659 -7.864 1.00 65.13 H new ATOM 0 HB2 PRO A 8 4.794 8.273 -5.716 1.00 50.44 H new ATOM 0 HB3 PRO A 8 3.954 9.790 -5.468 1.00 50.44 H new ATOM 0 HG2 PRO A 8 2.931 6.979 -5.114 1.00 43.53 H new ATOM 0 HG3 PRO A 8 2.690 8.376 -4.083 1.00 43.53 H new ATOM 0 HD2 PRO A 8 0.774 7.546 -5.831 1.00 54.33 H new ATOM 0 HD3 PRO A 8 0.971 9.239 -5.425 1.00 54.33 H new ATOM 103 N GLY A 9 3.216 6.604 -8.388 1.00 3.44 N ATOM 104 CA GLY A 9 3.717 5.441 -9.097 1.00 14.42 C ATOM 105 C GLY A 9 3.264 5.405 -10.543 1.00 50.10 C ATOM 106 O GLY A 9 3.930 4.815 -11.395 1.00 53.32 O ATOM 0 H GLY A 9 2.218 6.582 -8.180 1.00 3.44 H new ATOM 0 HA2 GLY A 9 4.806 5.438 -9.060 1.00 14.42 H new ATOM 0 HA3 GLY A 9 3.379 4.537 -8.591 1.00 14.42 H new ATOM 110 N LEU A 10 2.128 6.035 -10.822 1.00 3.33 N ATOM 111 CA LEU A 10 1.586 6.072 -12.175 1.00 74.43 C ATOM 112 C LEU A 10 2.314 7.107 -13.026 1.00 54.32 C ATOM 113 O LEU A 10 2.623 6.861 -14.192 1.00 13.20 O ATOM 114 CB LEU A 10 0.089 6.387 -12.138 1.00 22.52 C ATOM 115 CG LEU A 10 -0.594 6.564 -13.494 1.00 63.34 C ATOM 116 CD1 LEU A 10 -1.532 5.400 -13.776 1.00 1.33 C ATOM 117 CD2 LEU A 10 -1.349 7.884 -13.543 1.00 62.00 C ATOM 0 H LEU A 10 1.565 6.527 -10.129 1.00 3.33 H new ATOM 0 HA LEU A 10 1.734 5.090 -12.625 1.00 74.43 H new ATOM 0 HB2 LEU A 10 -0.417 5.585 -11.601 1.00 22.52 H new ATOM 0 HB3 LEU A 10 -0.056 7.299 -11.559 1.00 22.52 H new ATOM 0 HG LEU A 10 0.175 6.579 -14.267 1.00 63.34 H new ATOM 0 HD11 LEU A 10 -2.009 5.544 -14.746 1.00 1.33 H new ATOM 0 HD12 LEU A 10 -0.965 4.469 -13.785 1.00 1.33 H new ATOM 0 HD13 LEU A 10 -2.296 5.352 -13.000 1.00 1.33 H new ATOM 0 HD21 LEU A 10 -1.829 7.993 -14.516 1.00 62.00 H new ATOM 0 HD22 LEU A 10 -2.108 7.898 -12.760 1.00 62.00 H new ATOM 0 HD23 LEU A 10 -0.652 8.708 -13.388 1.00 62.00 H new ATOM 129 N SER A 11 2.586 8.266 -12.434 1.00 64.23 N ATOM 130 CA SER A 11 3.277 9.340 -13.138 1.00 70.04 C ATOM 131 C SER A 11 4.774 9.058 -13.225 1.00 10.44 C ATOM 132 O SER A 11 5.475 9.615 -14.071 1.00 23.45 O ATOM 133 CB SER A 11 3.038 10.677 -12.434 1.00 33.32 C ATOM 134 OG SER A 11 3.382 11.765 -13.274 1.00 34.21 O ATOM 0 H SER A 11 2.338 8.485 -11.469 1.00 64.23 H new ATOM 0 HA SER A 11 2.876 9.394 -14.150 1.00 70.04 H new ATOM 0 HB2 SER A 11 1.991 10.756 -12.142 1.00 33.32 H new ATOM 0 HB3 SER A 11 3.628 10.720 -11.518 1.00 33.32 H new ATOM 0 HG SER A 11 3.219 12.608 -12.801 1.00 34.21 H new ATOM 140 N THR A 12 5.258 8.190 -12.342 1.00 63.12 N ATOM 141 CA THR A 12 6.671 7.834 -12.316 1.00 44.24 C ATOM 142 C THR A 12 6.968 6.688 -13.277 1.00 14.20 C ATOM 143 O THR A 12 8.106 6.504 -13.706 1.00 22.23 O ATOM 144 CB THR A 12 7.124 7.432 -10.900 1.00 35.40 C ATOM 145 OG1 THR A 12 6.956 8.533 -10.001 1.00 5.43 O ATOM 146 CG2 THR A 12 8.579 6.988 -10.902 1.00 53.20 C ATOM 0 H THR A 12 4.692 7.721 -11.635 1.00 63.12 H new ATOM 0 HA THR A 12 7.225 8.719 -12.629 1.00 44.24 H new ATOM 0 HB THR A 12 6.507 6.596 -10.569 1.00 35.40 H new ATOM 0 HG1 THR A 12 6.090 8.457 -9.549 1.00 5.43 H new ATOM 0 HG21 THR A 12 8.876 6.709 -9.891 1.00 53.20 H new ATOM 0 HG22 THR A 12 8.697 6.130 -11.564 1.00 53.20 H new ATOM 0 HG23 THR A 12 9.209 7.806 -11.252 1.00 53.20 H new ATOM 154 N ALA A 13 5.935 5.921 -13.612 1.00 3.03 N ATOM 155 CA ALA A 13 6.085 4.794 -14.524 1.00 40.33 C ATOM 156 C ALA A 13 5.814 5.215 -15.965 1.00 30.12 C ATOM 157 O ALA A 13 6.443 4.714 -16.898 1.00 24.14 O ATOM 158 CB ALA A 13 5.155 3.660 -14.120 1.00 0.24 C ATOM 0 H ALA A 13 4.986 6.060 -13.265 1.00 3.03 H new ATOM 0 HA ALA A 13 7.115 4.443 -14.462 1.00 40.33 H new ATOM 0 HB1 ALA A 13 5.278 2.825 -14.810 1.00 0.24 H new ATOM 0 HB2 ALA A 13 5.397 3.334 -13.109 1.00 0.24 H new ATOM 0 HB3 ALA A 13 4.122 4.008 -14.151 1.00 0.24 H new ATOM 164 N LEU A 14 4.874 6.137 -16.140 1.00 33.30 N ATOM 165 CA LEU A 14 4.518 6.625 -17.468 1.00 65.41 C ATOM 166 C LEU A 14 5.575 7.591 -17.994 1.00 21.11 C ATOM 167 O LEU A 14 5.576 7.946 -19.173 1.00 65.21 O ATOM 168 CB LEU A 14 3.154 7.314 -17.432 1.00 15.14 C ATOM 169 CG LEU A 14 2.020 6.597 -18.166 1.00 14.44 C ATOM 170 CD1 LEU A 14 2.326 6.495 -19.652 1.00 5.14 C ATOM 171 CD2 LEU A 14 1.788 5.216 -17.571 1.00 3.15 C ATOM 0 H LEU A 14 4.344 6.562 -15.379 1.00 33.30 H new ATOM 0 HA LEU A 14 4.467 5.769 -18.141 1.00 65.41 H new ATOM 0 HB2 LEU A 14 2.861 7.442 -16.390 1.00 15.14 H new ATOM 0 HB3 LEU A 14 3.262 8.312 -17.858 1.00 15.14 H new ATOM 0 HG LEU A 14 1.108 7.181 -18.043 1.00 14.44 H new ATOM 0 HD11 LEU A 14 1.508 5.982 -20.158 1.00 5.14 H new ATOM 0 HD12 LEU A 14 2.440 7.495 -20.069 1.00 5.14 H new ATOM 0 HD13 LEU A 14 3.250 5.934 -19.796 1.00 5.14 H new ATOM 0 HD21 LEU A 14 0.978 4.721 -18.106 1.00 3.15 H new ATOM 0 HD22 LEU A 14 2.698 4.623 -17.662 1.00 3.15 H new ATOM 0 HD23 LEU A 14 1.522 5.313 -16.518 1.00 3.15 H new ATOM 183 N THR A 15 6.476 8.012 -17.111 1.00 52.44 N ATOM 184 CA THR A 15 7.539 8.936 -17.486 1.00 53.41 C ATOM 185 C THR A 15 8.843 8.195 -17.753 1.00 62.45 C ATOM 186 O THR A 15 9.616 8.574 -18.632 1.00 52.34 O ATOM 187 CB THR A 15 7.777 9.993 -16.390 1.00 61.54 C ATOM 188 OG1 THR A 15 6.589 10.767 -16.189 1.00 64.42 O ATOM 189 CG2 THR A 15 8.930 10.911 -16.766 1.00 52.42 C ATOM 0 H THR A 15 6.490 7.728 -16.132 1.00 52.44 H new ATOM 0 HA THR A 15 7.215 9.436 -18.399 1.00 53.41 H new ATOM 0 HB THR A 15 8.032 9.475 -15.465 1.00 61.54 H new ATOM 0 HG1 THR A 15 6.242 10.606 -15.287 1.00 64.42 H new ATOM 0 HG21 THR A 15 9.080 11.649 -15.978 1.00 52.42 H new ATOM 0 HG22 THR A 15 9.839 10.322 -16.889 1.00 52.42 H new ATOM 0 HG23 THR A 15 8.699 11.421 -17.701 1.00 52.42 H new ATOM 197 N GLY A 16 9.083 7.133 -16.989 1.00 54.03 N ATOM 198 CA GLY A 16 10.295 6.354 -17.160 1.00 41.23 C ATOM 199 C GLY A 16 10.046 5.044 -17.881 1.00 11.10 C ATOM 200 O GLY A 16 10.986 4.328 -18.225 1.00 63.11 O ATOM 0 H GLY A 16 8.459 6.799 -16.255 1.00 54.03 H new ATOM 0 HA2 GLY A 16 11.024 6.940 -17.720 1.00 41.23 H new ATOM 0 HA3 GLY A 16 10.733 6.150 -16.183 1.00 41.23 H new ATOM 204 N PHE A 17 8.775 4.728 -18.109 1.00 4.32 N ATOM 205 CA PHE A 17 8.405 3.494 -18.791 1.00 31.21 C ATOM 206 C PHE A 17 9.493 3.067 -19.773 1.00 14.44 C ATOM 207 O PHE A 17 9.987 1.941 -19.719 1.00 24.11 O ATOM 208 CB PHE A 17 7.077 3.673 -19.530 1.00 1.12 C ATOM 209 CG PHE A 17 7.118 4.740 -20.586 1.00 62.02 C ATOM 210 CD1 PHE A 17 7.401 6.055 -20.251 1.00 75.53 C ATOM 211 CD2 PHE A 17 6.875 4.428 -21.914 1.00 41.31 C ATOM 212 CE1 PHE A 17 7.438 7.038 -21.221 1.00 41.24 C ATOM 213 CE2 PHE A 17 6.912 5.408 -22.889 1.00 32.32 C ATOM 214 CZ PHE A 17 7.195 6.714 -22.542 1.00 13.21 C ATOM 0 H PHE A 17 7.985 5.310 -17.831 1.00 4.32 H new ATOM 0 HA PHE A 17 8.292 2.713 -18.039 1.00 31.21 H new ATOM 0 HB2 PHE A 17 6.797 2.726 -19.992 1.00 1.12 H new ATOM 0 HB3 PHE A 17 6.298 3.918 -18.808 1.00 1.12 H new ATOM 0 HD1 PHE A 17 7.595 6.314 -19.221 1.00 75.53 H new ATOM 0 HD2 PHE A 17 6.654 3.408 -22.191 1.00 41.31 H new ATOM 0 HE1 PHE A 17 7.657 8.059 -20.947 1.00 41.24 H new ATOM 0 HE2 PHE A 17 6.720 5.152 -23.920 1.00 32.32 H new ATOM 0 HZ PHE A 17 7.226 7.481 -23.302 1.00 13.21 H new ATOM 224 N THR A 18 9.860 3.976 -20.671 1.00 5.25 N ATOM 225 CA THR A 18 10.887 3.695 -21.666 1.00 4.33 C ATOM 226 C THR A 18 12.103 4.593 -21.470 1.00 4.53 C ATOM 227 O THR A 18 13.172 4.339 -22.026 1.00 64.12 O ATOM 228 CB THR A 18 10.350 3.884 -23.097 1.00 35.33 C ATOM 229 OG1 THR A 18 9.112 3.181 -23.251 1.00 74.23 O ATOM 230 CG2 THR A 18 11.355 3.383 -24.123 1.00 34.10 C ATOM 0 H THR A 18 9.461 4.913 -20.729 1.00 5.25 H new ATOM 0 HA THR A 18 11.181 2.654 -21.530 1.00 4.33 H new ATOM 0 HB THR A 18 10.186 4.949 -23.263 1.00 35.33 H new ATOM 0 HG1 THR A 18 8.365 3.805 -23.134 1.00 74.23 H new ATOM 0 HG21 THR A 18 10.953 3.527 -25.126 1.00 34.10 H new ATOM 0 HG22 THR A 18 12.287 3.940 -24.022 1.00 34.10 H new ATOM 0 HG23 THR A 18 11.546 2.323 -23.957 1.00 34.10 H new ATOM 238 N LEU A 19 11.934 5.645 -20.675 1.00 65.42 N ATOM 239 CA LEU A 19 13.020 6.581 -20.405 1.00 14.43 C ATOM 240 C LEU A 19 13.932 6.054 -19.302 1.00 41.01 C ATOM 241 O LEU A 19 15.040 6.553 -19.107 1.00 3.41 O ATOM 242 CB LEU A 19 12.454 7.946 -20.006 1.00 24.34 C ATOM 243 CG LEU A 19 12.150 8.908 -21.154 1.00 52.12 C ATOM 244 CD1 LEU A 19 13.392 9.138 -22.001 1.00 53.22 C ATOM 245 CD2 LEU A 19 11.010 8.374 -22.009 1.00 41.04 C ATOM 0 H LEU A 19 11.056 5.871 -20.207 1.00 65.42 H new ATOM 0 HA LEU A 19 13.609 6.690 -21.316 1.00 14.43 H new ATOM 0 HB2 LEU A 19 11.536 7.785 -19.441 1.00 24.34 H new ATOM 0 HB3 LEU A 19 13.163 8.428 -19.333 1.00 24.34 H new ATOM 0 HG LEU A 19 11.843 9.864 -20.730 1.00 52.12 H new ATOM 0 HD11 LEU A 19 13.156 9.825 -22.813 1.00 53.22 H new ATOM 0 HD12 LEU A 19 14.181 9.565 -21.382 1.00 53.22 H new ATOM 0 HD13 LEU A 19 13.730 8.189 -22.416 1.00 53.22 H new ATOM 0 HD21 LEU A 19 10.807 9.072 -22.822 1.00 41.04 H new ATOM 0 HD22 LEU A 19 11.289 7.405 -22.424 1.00 41.04 H new ATOM 0 HD23 LEU A 19 10.116 8.262 -21.395 1.00 41.04 H new ATOM 257 N VAL A 20 13.460 5.040 -18.584 1.00 75.35 N ATOM 258 CA VAL A 20 14.234 4.442 -17.504 1.00 31.35 C ATOM 259 C VAL A 20 15.340 3.546 -18.050 1.00 75.41 C ATOM 260 O VAL A 20 16.519 3.711 -17.737 1.00 14.11 O ATOM 261 CB VAL A 20 13.338 3.616 -16.561 1.00 52.22 C ATOM 262 CG1 VAL A 20 14.176 2.651 -15.737 1.00 72.31 C ATOM 263 CG2 VAL A 20 12.526 4.534 -15.660 1.00 35.43 C ATOM 0 H VAL A 20 12.544 4.615 -18.731 1.00 75.35 H new ATOM 0 HA VAL A 20 14.680 5.263 -16.943 1.00 31.35 H new ATOM 0 HB VAL A 20 12.645 3.031 -17.166 1.00 52.22 H new ATOM 0 HG11 VAL A 20 13.526 2.077 -15.077 1.00 72.31 H new ATOM 0 HG12 VAL A 20 14.709 1.972 -16.403 1.00 72.31 H new ATOM 0 HG13 VAL A 20 14.895 3.212 -15.140 1.00 72.31 H new ATOM 0 HG21 VAL A 20 11.899 3.935 -15.000 1.00 35.43 H new ATOM 0 HG22 VAL A 20 13.201 5.146 -15.062 1.00 35.43 H new ATOM 0 HG23 VAL A 20 11.896 5.180 -16.272 1.00 35.43 H new ATOM 273 N PRO A 21 14.952 2.572 -18.888 1.00 3.31 N ATOM 274 CA PRO A 21 15.896 1.631 -19.497 1.00 60.43 C ATOM 275 C PRO A 21 16.795 2.299 -20.532 1.00 72.53 C ATOM 276 O PRO A 21 17.867 1.790 -20.859 1.00 70.52 O ATOM 277 CB PRO A 21 14.985 0.599 -20.167 1.00 31.44 C ATOM 278 CG PRO A 21 13.714 1.330 -20.430 1.00 32.44 C ATOM 279 CD PRO A 21 13.564 2.317 -19.305 1.00 75.33 C ATOM 0 HA PRO A 21 16.578 1.205 -18.761 1.00 60.43 H new ATOM 0 HB2 PRO A 21 15.424 0.224 -21.091 1.00 31.44 H new ATOM 0 HB3 PRO A 21 14.820 -0.262 -19.520 1.00 31.44 H new ATOM 0 HG2 PRO A 21 13.748 1.839 -21.393 1.00 32.44 H new ATOM 0 HG3 PRO A 21 12.868 0.643 -20.462 1.00 32.44 H new ATOM 0 HD2 PRO A 21 13.069 3.230 -19.635 1.00 75.33 H new ATOM 0 HD3 PRO A 21 12.968 1.909 -18.489 1.00 75.33 H new ATOM 287 N VAL A 22 16.351 3.442 -21.045 1.00 20.11 N ATOM 288 CA VAL A 22 17.116 4.181 -22.042 1.00 63.31 C ATOM 289 C VAL A 22 17.888 5.329 -21.402 1.00 51.54 C ATOM 290 O VAL A 22 18.760 5.930 -22.030 1.00 75.31 O ATOM 291 CB VAL A 22 16.203 4.743 -23.147 1.00 72.03 C ATOM 292 CG1 VAL A 22 17.027 5.438 -24.220 1.00 5.44 C ATOM 293 CG2 VAL A 22 15.354 3.635 -23.751 1.00 73.42 C ATOM 0 H VAL A 22 15.465 3.876 -20.786 1.00 20.11 H new ATOM 0 HA VAL A 22 17.820 3.477 -22.486 1.00 63.31 H new ATOM 0 HB VAL A 22 15.535 5.480 -22.701 1.00 72.03 H new ATOM 0 HG11 VAL A 22 16.364 5.828 -24.992 1.00 5.44 H new ATOM 0 HG12 VAL A 22 17.587 6.259 -23.773 1.00 5.44 H new ATOM 0 HG13 VAL A 22 17.721 4.725 -24.665 1.00 5.44 H new ATOM 0 HG21 VAL A 22 14.715 4.050 -24.530 1.00 73.42 H new ATOM 0 HG22 VAL A 22 16.003 2.873 -24.182 1.00 73.42 H new ATOM 0 HG23 VAL A 22 14.735 3.187 -22.974 1.00 73.42 H new ATOM 303 N GLU A 23 17.561 5.629 -20.149 1.00 40.41 N ATOM 304 CA GLU A 23 18.224 6.707 -19.425 1.00 10.24 C ATOM 305 C GLU A 23 19.730 6.470 -19.355 1.00 11.20 C ATOM 306 O GLU A 23 20.506 7.401 -19.140 1.00 43.34 O ATOM 307 CB GLU A 23 17.650 6.830 -18.011 1.00 41.15 C ATOM 308 CG GLU A 23 18.711 6.998 -16.936 1.00 54.24 C ATOM 309 CD GLU A 23 18.116 7.268 -15.568 1.00 22.03 C ATOM 310 OE1 GLU A 23 17.709 8.421 -15.315 1.00 53.35 O ATOM 311 OE2 GLU A 23 18.059 6.327 -14.749 1.00 73.22 O ATOM 0 H GLU A 23 16.842 5.141 -19.615 1.00 40.41 H new ATOM 0 HA GLU A 23 18.045 7.637 -19.965 1.00 10.24 H new ATOM 0 HB2 GLU A 23 16.971 7.682 -17.976 1.00 41.15 H new ATOM 0 HB3 GLU A 23 17.058 5.942 -17.790 1.00 41.15 H new ATOM 0 HG2 GLU A 23 19.323 6.097 -16.891 1.00 54.24 H new ATOM 0 HG3 GLU A 23 19.373 7.820 -17.209 1.00 54.24 H new