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 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 120:sc= 0.309 USER MOD Single : A 15 THR OG1 : rot 91:sc= 1.27 USER MOD Single : A 18 THR OG1 : rot 97:sc= 1.9 USER MOD ----------------------------------------------------------------- ATOM 78 N SER A 7 -0.553 7.208 -7.579 1.00 42.41 N ATOM 79 CA SER A 7 -0.370 8.628 -7.858 1.00 1.02 C ATOM 80 C SER A 7 1.113 8.985 -7.909 1.00 74.14 C ATOM 81 O SER A 7 1.655 9.345 -8.955 1.00 34.24 O ATOM 82 CB SER A 7 -1.073 9.473 -6.793 1.00 63.05 C ATOM 83 OG SER A 7 -2.263 10.049 -7.304 1.00 4.14 O ATOM 0 HA SER A 7 -0.811 8.842 -8.832 1.00 1.02 H new ATOM 0 HB2 SER A 7 -1.308 8.852 -5.928 1.00 63.05 H new ATOM 0 HB3 SER A 7 -0.403 10.260 -6.448 1.00 63.05 H new ATOM 0 HG SER A 7 -2.695 10.583 -6.604 1.00 4.14 H new ATOM 89 N PRO A 8 1.785 8.883 -6.754 1.00 3.25 N ATOM 90 CA PRO A 8 3.214 9.190 -6.640 1.00 2.14 C ATOM 91 C PRO A 8 4.087 8.161 -7.351 1.00 54.41 C ATOM 92 O PRO A 8 5.299 8.336 -7.469 1.00 54.31 O ATOM 93 CB PRO A 8 3.466 9.152 -5.130 1.00 50.22 C ATOM 94 CG PRO A 8 2.407 8.253 -4.592 1.00 11.20 C ATOM 95 CD PRO A 8 1.203 8.460 -5.469 1.00 0.32 C ATOM 0 HA PRO A 8 3.464 10.144 -7.104 1.00 2.14 H new ATOM 0 HB2 PRO A 8 4.462 8.770 -4.904 1.00 50.22 H new ATOM 0 HB3 PRO A 8 3.400 10.148 -4.692 1.00 50.22 H new ATOM 0 HG2 PRO A 8 2.731 7.212 -4.613 1.00 11.20 H new ATOM 0 HG3 PRO A 8 2.180 8.495 -3.554 1.00 11.20 H new ATOM 0 HD2 PRO A 8 0.620 7.545 -5.574 1.00 0.32 H new ATOM 0 HD3 PRO A 8 0.535 9.219 -5.061 1.00 0.32 H new ATOM 103 N GLY A 9 3.461 7.088 -7.824 1.00 62.44 N ATOM 104 CA GLY A 9 4.197 6.047 -8.519 1.00 35.12 C ATOM 105 C GLY A 9 3.690 5.822 -9.930 1.00 20.14 C ATOM 106 O GLY A 9 4.361 5.187 -10.744 1.00 71.33 O ATOM 0 H GLY A 9 2.458 6.921 -7.739 1.00 62.44 H new ATOM 0 HA2 GLY A 9 5.253 6.315 -8.554 1.00 35.12 H new ATOM 0 HA3 GLY A 9 4.122 5.116 -7.957 1.00 35.12 H new ATOM 110 N LEU A 10 2.503 6.342 -10.220 1.00 35.30 N ATOM 111 CA LEU A 10 1.905 6.193 -11.542 1.00 51.04 C ATOM 112 C LEU A 10 2.501 7.196 -12.525 1.00 54.20 C ATOM 113 O LEU A 10 2.769 6.865 -13.680 1.00 32.22 O ATOM 114 CB LEU A 10 0.389 6.379 -11.462 1.00 53.04 C ATOM 115 CG LEU A 10 -0.393 6.079 -12.742 1.00 42.31 C ATOM 116 CD1 LEU A 10 -1.727 5.428 -12.413 1.00 11.34 C ATOM 117 CD2 LEU A 10 -0.603 7.352 -13.549 1.00 51.20 C ATOM 0 H LEU A 10 1.935 6.871 -9.558 1.00 35.30 H new ATOM 0 HA LEU A 10 2.123 5.187 -11.901 1.00 51.04 H new ATOM 0 HB2 LEU A 10 0.006 5.738 -10.668 1.00 53.04 H new ATOM 0 HB3 LEU A 10 0.184 7.408 -11.168 1.00 53.04 H new ATOM 0 HG LEU A 10 0.189 5.382 -13.345 1.00 42.31 H new ATOM 0 HD11 LEU A 10 -2.269 5.222 -13.336 1.00 11.34 H new ATOM 0 HD12 LEU A 10 -1.554 4.494 -11.878 1.00 11.34 H new ATOM 0 HD13 LEU A 10 -2.316 6.100 -11.789 1.00 11.34 H new ATOM 0 HD21 LEU A 10 -1.161 7.120 -14.456 1.00 51.20 H new ATOM 0 HD22 LEU A 10 -1.163 8.072 -12.953 1.00 51.20 H new ATOM 0 HD23 LEU A 10 0.364 7.777 -13.817 1.00 51.20 H new ATOM 129 N SER A 11 2.707 8.423 -12.058 1.00 11.31 N ATOM 130 CA SER A 11 3.270 9.476 -12.896 1.00 33.32 C ATOM 131 C SER A 11 4.781 9.314 -13.030 1.00 31.34 C ATOM 132 O SER A 11 5.395 9.844 -13.956 1.00 41.00 O ATOM 133 CB SER A 11 2.943 10.851 -12.312 1.00 15.40 C ATOM 134 OG SER A 11 2.821 11.824 -13.335 1.00 72.15 O ATOM 0 H SER A 11 2.493 8.713 -11.104 1.00 11.31 H new ATOM 0 HA SER A 11 2.824 9.395 -13.887 1.00 33.32 H new ATOM 0 HB2 SER A 11 2.014 10.797 -11.745 1.00 15.40 H new ATOM 0 HB3 SER A 11 3.726 11.149 -11.614 1.00 15.40 H new ATOM 0 HG SER A 11 2.610 12.694 -12.936 1.00 72.15 H new ATOM 140 N THR A 12 5.376 8.576 -12.097 1.00 13.42 N ATOM 141 CA THR A 12 6.814 8.344 -12.108 1.00 44.52 C ATOM 142 C THR A 12 7.172 7.150 -12.985 1.00 32.20 C ATOM 143 O THR A 12 8.302 7.031 -13.458 1.00 55.34 O ATOM 144 CB THR A 12 7.356 8.104 -10.686 1.00 71.44 C ATOM 145 OG1 THR A 12 7.035 9.217 -9.845 1.00 31.22 O ATOM 146 CG2 THR A 12 8.863 7.896 -10.709 1.00 52.52 C ATOM 0 H THR A 12 4.883 8.129 -11.324 1.00 13.42 H new ATOM 0 HA THR A 12 7.275 9.243 -12.517 1.00 44.52 H new ATOM 0 HB THR A 12 6.887 7.203 -10.290 1.00 71.44 H new ATOM 0 HG1 THR A 12 6.480 8.912 -9.097 1.00 31.22 H new ATOM 0 HG21 THR A 12 9.223 7.728 -9.694 1.00 52.52 H new ATOM 0 HG22 THR A 12 9.101 7.030 -11.326 1.00 52.52 H new ATOM 0 HG23 THR A 12 9.346 8.781 -11.124 1.00 52.52 H new ATOM 154 N ALA A 13 6.202 6.267 -13.198 1.00 73.20 N ATOM 155 CA ALA A 13 6.414 5.082 -14.021 1.00 11.43 C ATOM 156 C ALA A 13 6.040 5.350 -15.475 1.00 21.33 C ATOM 157 O ALA A 13 6.674 4.832 -16.395 1.00 25.11 O ATOM 158 CB ALA A 13 5.612 3.910 -13.475 1.00 4.04 C ATOM 0 H ALA A 13 5.261 6.350 -12.812 1.00 73.20 H new ATOM 0 HA ALA A 13 7.474 4.830 -13.986 1.00 11.43 H new ATOM 0 HB1 ALA A 13 5.780 3.032 -14.099 1.00 4.04 H new ATOM 0 HB2 ALA A 13 5.930 3.696 -12.455 1.00 4.04 H new ATOM 0 HB3 ALA A 13 4.551 4.161 -13.480 1.00 4.04 H new ATOM 164 N LEU A 14 5.007 6.160 -15.676 1.00 11.15 N ATOM 165 CA LEU A 14 4.548 6.496 -17.019 1.00 33.01 C ATOM 166 C LEU A 14 5.482 7.507 -17.677 1.00 32.52 C ATOM 167 O LEU A 14 5.400 7.753 -18.881 1.00 32.23 O ATOM 168 CB LEU A 14 3.126 7.057 -16.968 1.00 35.13 C ATOM 169 CG LEU A 14 2.037 6.185 -17.595 1.00 42.11 C ATOM 170 CD1 LEU A 14 2.291 6.003 -19.083 1.00 64.34 C ATOM 171 CD2 LEU A 14 1.965 4.836 -16.895 1.00 61.22 C ATOM 0 H LEU A 14 4.471 6.597 -14.926 1.00 11.15 H new ATOM 0 HA LEU A 14 4.551 5.584 -17.616 1.00 33.01 H new ATOM 0 HB2 LEU A 14 2.865 7.236 -15.925 1.00 35.13 H new ATOM 0 HB3 LEU A 14 3.121 8.025 -17.468 1.00 35.13 H new ATOM 0 HG LEU A 14 1.078 6.688 -17.470 1.00 42.11 H new ATOM 0 HD11 LEU A 14 1.506 5.380 -19.512 1.00 64.34 H new ATOM 0 HD12 LEU A 14 2.291 6.976 -19.574 1.00 64.34 H new ATOM 0 HD13 LEU A 14 3.258 5.522 -19.231 1.00 64.34 H new ATOM 0 HD21 LEU A 14 1.185 4.229 -17.354 1.00 61.22 H new ATOM 0 HD22 LEU A 14 2.924 4.326 -16.988 1.00 61.22 H new ATOM 0 HD23 LEU A 14 1.735 4.985 -15.840 1.00 61.22 H new ATOM 183 N THR A 15 6.372 8.089 -16.879 1.00 61.42 N ATOM 184 CA THR A 15 7.323 9.071 -17.384 1.00 13.54 C ATOM 185 C THR A 15 8.681 8.434 -17.653 1.00 41.52 C ATOM 186 O THR A 15 9.375 8.805 -18.599 1.00 52.41 O ATOM 187 CB THR A 15 7.503 10.238 -16.394 1.00 52.11 C ATOM 188 OG1 THR A 15 6.253 10.908 -16.194 1.00 43.54 O ATOM 189 CG2 THR A 15 8.539 11.227 -16.907 1.00 14.44 C ATOM 0 H THR A 15 6.454 7.897 -15.881 1.00 61.42 H new ATOM 0 HA THR A 15 6.914 9.456 -18.318 1.00 13.54 H new ATOM 0 HB THR A 15 7.852 9.831 -15.445 1.00 52.11 H new ATOM 0 HG1 THR A 15 5.783 10.504 -15.435 1.00 43.54 H new ATOM 0 HG21 THR A 15 8.649 12.042 -16.192 1.00 14.44 H new ATOM 0 HG22 THR A 15 9.496 10.720 -17.030 1.00 14.44 H new ATOM 0 HG23 THR A 15 8.215 11.628 -17.867 1.00 14.44 H new ATOM 197 N GLY A 16 9.055 7.472 -16.815 1.00 44.23 N ATOM 198 CA GLY A 16 10.330 6.799 -16.981 1.00 70.52 C ATOM 199 C GLY A 16 10.180 5.414 -17.579 1.00 23.53 C ATOM 200 O GLY A 16 11.171 4.762 -17.909 1.00 61.42 O ATOM 0 H GLY A 16 8.498 7.147 -16.025 1.00 44.23 H new ATOM 0 HA2 GLY A 16 10.974 7.401 -17.622 1.00 70.52 H new ATOM 0 HA3 GLY A 16 10.826 6.722 -16.013 1.00 70.52 H new ATOM 204 N PHE A 17 8.938 4.961 -17.717 1.00 3.44 N ATOM 205 CA PHE A 17 8.662 3.643 -18.276 1.00 3.21 C ATOM 206 C PHE A 17 9.745 3.238 -19.272 1.00 74.50 C ATOM 207 O PHE A 17 10.349 2.171 -19.151 1.00 12.20 O ATOM 208 CB PHE A 17 7.294 3.633 -18.960 1.00 73.51 C ATOM 209 CG PHE A 17 7.187 4.603 -20.102 1.00 33.52 C ATOM 210 CD1 PHE A 17 7.352 5.962 -19.891 1.00 72.11 C ATOM 211 CD2 PHE A 17 6.921 4.155 -21.386 1.00 34.12 C ATOM 212 CE1 PHE A 17 7.254 6.857 -20.940 1.00 3.34 C ATOM 213 CE2 PHE A 17 6.822 5.045 -22.438 1.00 44.42 C ATOM 214 CZ PHE A 17 6.988 6.398 -22.215 1.00 3.33 C ATOM 0 H PHE A 17 8.107 5.488 -17.449 1.00 3.44 H new ATOM 0 HA PHE A 17 8.657 2.922 -17.459 1.00 3.21 H new ATOM 0 HB2 PHE A 17 7.088 2.628 -19.327 1.00 73.51 H new ATOM 0 HB3 PHE A 17 6.526 3.867 -18.222 1.00 73.51 H new ATOM 0 HD1 PHE A 17 7.560 6.326 -18.896 1.00 72.11 H new ATOM 0 HD2 PHE A 17 6.790 3.098 -21.566 1.00 34.12 H new ATOM 0 HE1 PHE A 17 7.385 7.914 -20.763 1.00 3.34 H new ATOM 0 HE2 PHE A 17 6.615 4.683 -23.434 1.00 44.42 H new ATOM 0 HZ PHE A 17 6.910 7.095 -23.036 1.00 3.33 H new ATOM 224 N THR A 18 9.985 4.096 -20.258 1.00 75.05 N ATOM 225 CA THR A 18 10.992 3.828 -21.277 1.00 72.30 C ATOM 226 C THR A 18 12.120 4.851 -21.217 1.00 62.22 C ATOM 227 O THR A 18 13.185 4.651 -21.804 1.00 11.22 O ATOM 228 CB THR A 18 10.379 3.838 -22.690 1.00 53.50 C ATOM 229 OG1 THR A 18 9.214 3.007 -22.725 1.00 33.41 O ATOM 230 CG2 THR A 18 11.386 3.352 -23.721 1.00 2.32 C ATOM 0 H THR A 18 9.495 4.983 -20.373 1.00 75.05 H new ATOM 0 HA THR A 18 11.394 2.836 -21.071 1.00 72.30 H new ATOM 0 HB THR A 18 10.101 4.863 -22.933 1.00 53.50 H new ATOM 0 HG1 THR A 18 8.414 3.560 -22.607 1.00 33.41 H new ATOM 0 HG21 THR A 18 10.930 3.368 -24.711 1.00 2.32 H new ATOM 0 HG22 THR A 18 12.259 4.005 -23.713 1.00 2.32 H new ATOM 0 HG23 THR A 18 11.692 2.334 -23.479 1.00 2.32 H new ATOM 238 N LEU A 19 11.882 5.947 -20.505 1.00 72.50 N ATOM 239 CA LEU A 19 12.879 7.002 -20.368 1.00 4.02 C ATOM 240 C LEU A 19 13.885 6.662 -19.272 1.00 60.35 C ATOM 241 O LEU A 19 14.947 7.277 -19.177 1.00 62.23 O ATOM 242 CB LEU A 19 12.199 8.336 -20.055 1.00 45.11 C ATOM 243 CG LEU A 19 11.753 9.161 -21.263 1.00 34.05 C ATOM 244 CD1 LEU A 19 12.929 9.436 -22.186 1.00 3.42 C ATOM 245 CD2 LEU A 19 10.639 8.446 -22.014 1.00 12.52 C ATOM 0 H LEU A 19 11.007 6.128 -20.014 1.00 72.50 H new ATOM 0 HA LEU A 19 13.414 7.087 -21.314 1.00 4.02 H new ATOM 0 HB2 LEU A 19 11.326 8.139 -19.432 1.00 45.11 H new ATOM 0 HB3 LEU A 19 12.885 8.940 -19.461 1.00 45.11 H new ATOM 0 HG LEU A 19 11.369 10.116 -20.905 1.00 34.05 H new ATOM 0 HD11 LEU A 19 12.592 10.024 -23.040 1.00 3.42 H new ATOM 0 HD12 LEU A 19 13.695 9.990 -21.644 1.00 3.42 H new ATOM 0 HD13 LEU A 19 13.344 8.491 -22.537 1.00 3.42 H new ATOM 0 HD21 LEU A 19 10.334 9.047 -22.871 1.00 12.52 H new ATOM 0 HD22 LEU A 19 10.998 7.477 -22.360 1.00 12.52 H new ATOM 0 HD23 LEU A 19 9.787 8.302 -21.350 1.00 12.52 H new ATOM 257 N VAL A 20 13.544 5.676 -18.448 1.00 53.22 N ATOM 258 CA VAL A 20 14.418 5.251 -17.361 1.00 53.34 C ATOM 259 C VAL A 20 15.583 4.420 -17.886 1.00 71.03 C ATOM 260 O VAL A 20 16.752 4.723 -17.647 1.00 11.32 O ATOM 261 CB VAL A 20 13.648 4.430 -16.310 1.00 72.24 C ATOM 262 CG1 VAL A 20 14.610 3.621 -15.454 1.00 65.05 C ATOM 263 CG2 VAL A 20 12.790 5.341 -15.446 1.00 50.51 C ATOM 0 H VAL A 20 12.669 5.157 -18.513 1.00 53.22 H new ATOM 0 HA VAL A 20 14.804 6.156 -16.892 1.00 53.34 H new ATOM 0 HB VAL A 20 12.989 3.734 -16.830 1.00 72.24 H new ATOM 0 HG11 VAL A 20 14.047 3.048 -14.717 1.00 65.05 H new ATOM 0 HG12 VAL A 20 15.177 2.940 -16.089 1.00 65.05 H new ATOM 0 HG13 VAL A 20 15.296 4.295 -14.942 1.00 65.05 H new ATOM 0 HG21 VAL A 20 12.253 4.744 -14.709 1.00 50.51 H new ATOM 0 HG22 VAL A 20 13.427 6.063 -14.934 1.00 50.51 H new ATOM 0 HG23 VAL A 20 12.074 5.871 -16.075 1.00 50.51 H new ATOM 273 N PRO A 21 15.259 3.345 -18.621 1.00 4.23 N ATOM 274 CA PRO A 21 16.265 2.448 -19.196 1.00 65.23 C ATOM 275 C PRO A 21 17.050 3.105 -20.326 1.00 42.43 C ATOM 276 O PRO A 21 18.153 2.673 -20.664 1.00 14.45 O ATOM 277 CB PRO A 21 15.434 1.280 -19.732 1.00 72.31 C ATOM 278 CG PRO A 21 14.087 1.861 -19.991 1.00 51.11 C ATOM 279 CD PRO A 21 13.887 2.924 -18.946 1.00 75.40 C ATOM 0 HA PRO A 21 17.015 2.154 -18.462 1.00 65.23 H new ATOM 0 HB2 PRO A 21 15.870 0.869 -20.643 1.00 72.31 H new ATOM 0 HB3 PRO A 21 15.382 0.466 -19.009 1.00 72.31 H new ATOM 0 HG2 PRO A 21 14.031 2.284 -20.994 1.00 51.11 H new ATOM 0 HG3 PRO A 21 13.313 1.097 -19.924 1.00 51.11 H new ATOM 0 HD2 PRO A 21 13.291 3.754 -19.326 1.00 75.40 H new ATOM 0 HD3 PRO A 21 13.368 2.534 -18.070 1.00 75.40 H new ATOM 287 N VAL A 22 16.475 4.153 -20.908 1.00 43.22 N ATOM 288 CA VAL A 22 17.122 4.872 -22.000 1.00 31.23 C ATOM 289 C VAL A 22 17.791 6.147 -21.498 1.00 73.22 C ATOM 290 O VAL A 22 18.566 6.776 -22.217 1.00 24.21 O ATOM 291 CB VAL A 22 16.115 5.235 -23.107 1.00 71.21 C ATOM 292 CG1 VAL A 22 16.824 5.898 -24.278 1.00 24.30 C ATOM 293 CG2 VAL A 22 15.357 3.997 -23.564 1.00 12.53 C ATOM 0 H VAL A 22 15.563 4.523 -20.642 1.00 43.22 H new ATOM 0 HA VAL A 22 17.880 4.206 -22.413 1.00 31.23 H new ATOM 0 HB VAL A 22 15.395 5.945 -22.700 1.00 71.21 H new ATOM 0 HG11 VAL A 22 16.096 6.147 -25.050 1.00 24.30 H new ATOM 0 HG12 VAL A 22 17.317 6.808 -23.937 1.00 24.30 H new ATOM 0 HG13 VAL A 22 17.568 5.214 -24.687 1.00 24.30 H new ATOM 0 HG21 VAL A 22 14.650 4.272 -24.346 1.00 12.53 H new ATOM 0 HG22 VAL A 22 16.062 3.262 -23.953 1.00 12.53 H new ATOM 0 HG23 VAL A 22 14.816 3.569 -22.720 1.00 12.53 H new ATOM 303 N GLU A 23 17.485 6.522 -20.260 1.00 75.50 N ATOM 304 CA GLU A 23 18.056 7.723 -19.663 1.00 24.53 C ATOM 305 C GLU A 23 19.581 7.663 -19.675 1.00 22.25 C ATOM 306 O GLU A 23 20.254 8.691 -19.593 1.00 71.33 O ATOM 307 CB GLU A 23 17.553 7.895 -18.228 1.00 70.11 C ATOM 308 CG GLU A 23 18.647 8.262 -17.239 1.00 73.52 C ATOM 309 CD GLU A 23 18.103 8.584 -15.861 1.00 32.01 C ATOM 310 OE1 GLU A 23 17.498 7.688 -15.237 1.00 34.24 O ATOM 311 OE2 GLU A 23 18.283 9.733 -15.407 1.00 11.42 O ATOM 0 H GLU A 23 16.845 6.011 -19.651 1.00 75.50 H new ATOM 0 HA GLU A 23 17.738 8.580 -20.257 1.00 24.53 H new ATOM 0 HB2 GLU A 23 16.785 8.669 -18.211 1.00 70.11 H new ATOM 0 HB3 GLU A 23 17.079 6.968 -17.905 1.00 70.11 H new ATOM 0 HG2 GLU A 23 19.354 7.436 -17.162 1.00 73.52 H new ATOM 0 HG3 GLU A 23 19.200 9.122 -17.617 1.00 73.52 H new