USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -2.03! K(o=-2!,f=-0.75) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 11.233 1.585 -9.506 1.00 25.12 N ATOM 108 CA PHE A 8 11.831 2.458 -10.502 1.00 74.11 C ATOM 109 C PHE A 8 12.587 1.649 -11.558 1.00 31.34 C ATOM 110 O PHE A 8 13.642 2.070 -12.029 1.00 70.33 O ATOM 111 CB PHE A 8 12.819 3.365 -9.767 1.00 2.00 C ATOM 112 CG PHE A 8 13.527 2.690 -8.591 1.00 22.44 C ATOM 113 CD1 PHE A 8 13.732 1.345 -8.601 1.00 52.13 C ATOM 114 CD2 PHE A 8 13.952 3.434 -7.534 1.00 73.24 C ATOM 115 CE1 PHE A 8 14.389 0.718 -7.510 1.00 13.34 C ATOM 116 CE2 PHE A 8 14.609 2.807 -6.443 1.00 33.13 C ATOM 117 CZ PHE A 8 14.813 1.462 -6.453 1.00 43.43 C ATOM 0 HA PHE A 8 11.054 3.030 -11.009 1.00 74.11 H new ATOM 0 HB2 PHE A 8 13.569 3.718 -10.475 1.00 2.00 H new ATOM 0 HB3 PHE A 8 12.287 4.244 -9.402 1.00 2.00 H new ATOM 0 HD1 PHE A 8 13.395 0.754 -9.440 1.00 52.13 H new ATOM 0 HD2 PHE A 8 13.789 4.502 -7.525 1.00 73.24 H new ATOM 0 HE1 PHE A 8 14.552 -0.350 -7.519 1.00 13.34 H new ATOM 0 HE2 PHE A 8 14.947 3.398 -5.605 1.00 33.13 H new ATOM 0 HZ PHE A 8 15.311 0.985 -5.622 1.00 43.43 H new ATOM 127 N GLY A 9 12.018 0.501 -11.897 1.00 40.43 N ATOM 128 CA GLY A 9 12.625 -0.371 -12.888 1.00 44.43 C ATOM 129 C GLY A 9 11.611 -1.383 -13.424 1.00 14.15 C ATOM 130 O GLY A 9 11.458 -1.533 -14.635 1.00 20.12 O ATOM 0 H GLY A 9 11.143 0.155 -11.503 1.00 40.43 H new ATOM 0 HA2 GLY A 9 13.018 0.226 -13.711 1.00 44.43 H new ATOM 0 HA3 GLY A 9 13.470 -0.898 -12.445 1.00 44.43 H new ATOM 134 N LYS A 10 10.943 -2.051 -12.495 1.00 31.15 N ATOM 135 CA LYS A 10 9.947 -3.045 -12.858 1.00 11.22 C ATOM 136 C LYS A 10 8.772 -2.353 -13.553 1.00 25.11 C ATOM 137 O LYS A 10 8.415 -2.707 -14.675 1.00 42.15 O ATOM 138 CB LYS A 10 9.539 -3.867 -11.634 1.00 22.14 C ATOM 139 CG LYS A 10 10.722 -4.055 -10.681 1.00 35.02 C ATOM 140 CD LYS A 10 10.503 -3.285 -9.377 1.00 51.41 C ATOM 141 CE LYS A 10 11.728 -2.436 -9.030 1.00 31.45 C ATOM 142 NZ LYS A 10 12.688 -3.220 -8.221 1.00 24.10 N ATOM 0 H LYS A 10 11.072 -1.923 -11.491 1.00 31.15 H new ATOM 0 HA LYS A 10 10.363 -3.759 -13.569 1.00 11.22 H new ATOM 0 HB2 LYS A 10 8.723 -3.368 -11.112 1.00 22.14 H new ATOM 0 HB3 LYS A 10 9.166 -4.840 -11.953 1.00 22.14 H new ATOM 0 HG2 LYS A 10 10.854 -5.115 -10.464 1.00 35.02 H new ATOM 0 HG3 LYS A 10 11.638 -3.712 -11.161 1.00 35.02 H new ATOM 0 HD2 LYS A 10 9.627 -2.644 -9.472 1.00 51.41 H new ATOM 0 HD3 LYS A 10 10.300 -3.985 -8.567 1.00 51.41 H new ATOM 0 HE2 LYS A 10 12.210 -2.091 -9.945 1.00 31.45 H new ATOM 0 HE3 LYS A 10 11.418 -1.548 -8.479 1.00 31.45 H new ATOM 0 HZ1 LYS A 10 13.514 -2.630 -7.994 1.00 24.10 H new ATOM 0 HZ2 LYS A 10 12.229 -3.528 -7.340 1.00 24.10 H new ATOM 0 HZ3 LYS A 10 12.997 -4.054 -8.760 1.00 24.10 H new ATOM 155 N SER A 11 8.205 -1.379 -12.857 1.00 34.32 N ATOM 156 CA SER A 11 7.078 -0.635 -13.393 1.00 51.21 C ATOM 157 C SER A 11 7.435 -0.063 -14.767 1.00 13.14 C ATOM 158 O SER A 11 6.575 0.050 -15.639 1.00 34.43 O ATOM 159 CB SER A 11 6.658 0.489 -12.443 1.00 72.42 C ATOM 160 OG SER A 11 5.245 0.677 -12.431 1.00 23.25 O ATOM 0 H SER A 11 8.505 -1.088 -11.927 1.00 34.32 H new ATOM 0 HA SER A 11 6.236 -1.319 -13.498 1.00 51.21 H new ATOM 0 HB2 SER A 11 7.002 0.259 -11.435 1.00 72.42 H new ATOM 0 HB3 SER A 11 7.145 1.417 -12.742 1.00 72.42 H new ATOM 0 HG SER A 11 5.017 1.401 -11.812 1.00 23.25 H new ATOM 166 N VAL A 12 8.705 0.283 -14.916 1.00 52.31 N ATOM 167 CA VAL A 12 9.186 0.841 -16.169 1.00 21.33 C ATOM 168 C VAL A 12 8.979 -0.180 -17.289 1.00 64.42 C ATOM 169 O VAL A 12 8.697 0.190 -18.428 1.00 1.45 O ATOM 170 CB VAL A 12 10.645 1.279 -16.020 1.00 74.45 C ATOM 171 CG1 VAL A 12 11.344 1.325 -17.380 1.00 50.14 C ATOM 172 CG2 VAL A 12 10.742 2.629 -15.307 1.00 71.33 C ATOM 0 H VAL A 12 9.416 0.188 -14.190 1.00 52.31 H new ATOM 0 HA VAL A 12 8.618 1.733 -16.434 1.00 21.33 H new ATOM 0 HB VAL A 12 11.157 0.539 -15.405 1.00 74.45 H new ATOM 0 HG11 VAL A 12 12.379 1.639 -17.247 1.00 50.14 H new ATOM 0 HG12 VAL A 12 11.321 0.335 -17.835 1.00 50.14 H new ATOM 0 HG13 VAL A 12 10.831 2.034 -18.029 1.00 50.14 H new ATOM 0 HG21 VAL A 12 11.789 2.917 -15.214 1.00 71.33 H new ATOM 0 HG22 VAL A 12 10.208 3.384 -15.884 1.00 71.33 H new ATOM 0 HG23 VAL A 12 10.298 2.549 -14.315 1.00 71.33 H new ATOM 182 N ARG A 13 9.128 -1.446 -16.928 1.00 21.35 N ATOM 183 CA ARG A 13 8.961 -2.524 -17.888 1.00 43.42 C ATOM 184 C ARG A 13 7.498 -2.627 -18.321 1.00 55.44 C ATOM 185 O ARG A 13 7.208 -2.967 -19.467 1.00 61.43 O ATOM 186 CB ARG A 13 9.406 -3.863 -17.297 1.00 4.32 C ATOM 187 CG ARG A 13 10.690 -3.702 -16.479 1.00 53.44 C ATOM 188 CD ARG A 13 11.692 -2.800 -17.204 1.00 33.31 C ATOM 189 NE ARG A 13 11.761 -3.169 -18.636 1.00 12.35 N ATOM 190 CZ ARG A 13 12.838 -2.955 -19.421 1.00 53.40 C ATOM 191 NH1 ARG A 13 13.947 -2.371 -18.919 1.00 31.40 N ATOM 192 NH2 ARG A 13 12.790 -3.324 -20.687 1.00 72.14 N ATOM 0 H ARG A 13 9.363 -1.750 -15.983 1.00 21.35 H new ATOM 0 HA ARG A 13 9.585 -2.297 -18.753 1.00 43.42 H new ATOM 0 HB2 ARG A 13 8.615 -4.266 -16.664 1.00 4.32 H new ATOM 0 HB3 ARG A 13 9.570 -4.582 -18.099 1.00 4.32 H new ATOM 0 HG2 ARG A 13 10.453 -3.278 -15.503 1.00 53.44 H new ATOM 0 HG3 ARG A 13 11.138 -4.680 -16.301 1.00 53.44 H new ATOM 0 HD2 ARG A 13 11.394 -1.756 -17.103 1.00 33.31 H new ATOM 0 HD3 ARG A 13 12.677 -2.896 -16.747 1.00 33.31 H new ATOM 0 HE ARG A 13 10.944 -3.613 -19.056 1.00 12.35 H new ATOM 0 HH11 ARG A 13 13.975 -2.088 -17.940 1.00 31.40 H new ATOM 0 HH12 ARG A 13 14.756 -2.213 -19.519 1.00 31.40 H new ATOM 0 HH21 ARG A 13 11.948 -3.764 -21.059 1.00 72.14 H new ATOM 0 HH22 ARG A 13 13.595 -3.170 -21.294 1.00 72.14 H new ATOM 205 N HIS A 14 6.613 -2.326 -17.382 1.00 0.30 N ATOM 206 CA HIS A 14 5.186 -2.380 -17.652 1.00 64.23 C ATOM 207 C HIS A 14 4.774 -1.161 -18.480 1.00 60.31 C ATOM 208 O HIS A 14 4.004 -1.284 -19.431 1.00 71.04 O ATOM 209 CB HIS A 14 4.392 -2.510 -16.351 1.00 54.24 C ATOM 210 CG HIS A 14 3.042 -1.832 -16.386 1.00 25.21 C ATOM 211 ND1 HIS A 14 1.851 -2.527 -16.268 1.00 43.12 N ATOM 212 CD2 HIS A 14 2.709 -0.517 -16.525 1.00 1.11 C ATOM 213 CE1 HIS A 14 0.853 -1.659 -16.336 1.00 35.13 C ATOM 214 NE2 HIS A 14 1.386 -0.414 -16.495 1.00 41.03 N ATOM 0 H HIS A 14 6.857 -2.044 -16.433 1.00 0.30 H new ATOM 0 HA HIS A 14 4.956 -3.269 -18.240 1.00 64.23 H new ATOM 0 HB2 HIS A 14 4.251 -3.567 -16.127 1.00 54.24 H new ATOM 0 HB3 HIS A 14 4.979 -2.087 -15.535 1.00 54.24 H new ATOM 0 HD2 HIS A 14 3.404 0.302 -16.640 1.00 1.11 H new ATOM 0 HE1 HIS A 14 -0.199 -1.896 -16.276 1.00 35.13 H new ATOM 0 HE2 HIS A 14 0.856 0.453 -16.577 1.00 41.03 H new ATOM 222 N VAL A 15 5.305 -0.013 -18.088 1.00 2.31 N ATOM 223 CA VAL A 15 5.002 1.228 -18.782 1.00 22.42 C ATOM 224 C VAL A 15 5.618 1.187 -20.182 1.00 3.44 C ATOM 225 O VAL A 15 5.047 1.722 -21.131 1.00 1.23 O ATOM 226 CB VAL A 15 5.480 2.421 -17.952 1.00 53.44 C ATOM 227 CG1 VAL A 15 6.881 2.861 -18.381 1.00 22.24 C ATOM 228 CG2 VAL A 15 4.489 3.584 -18.043 1.00 72.43 C ATOM 0 H VAL A 15 5.943 0.085 -17.299 1.00 2.31 H new ATOM 0 HA VAL A 15 3.925 1.345 -18.904 1.00 22.42 H new ATOM 0 HB VAL A 15 5.532 2.105 -16.910 1.00 53.44 H new ATOM 0 HG11 VAL A 15 7.197 3.710 -17.775 1.00 22.24 H new ATOM 0 HG12 VAL A 15 7.580 2.036 -18.242 1.00 22.24 H new ATOM 0 HG13 VAL A 15 6.866 3.150 -19.432 1.00 22.24 H new ATOM 0 HG21 VAL A 15 4.852 4.419 -17.444 1.00 72.43 H new ATOM 0 HG22 VAL A 15 4.391 3.898 -19.082 1.00 72.43 H new ATOM 0 HG23 VAL A 15 3.517 3.264 -17.667 1.00 72.43 H new ATOM 238 N VAL A 16 6.776 0.548 -20.266 1.00 12.32 N ATOM 239 CA VAL A 16 7.476 0.431 -21.534 1.00 14.42 C ATOM 240 C VAL A 16 6.540 -0.191 -22.572 1.00 50.54 C ATOM 241 O VAL A 16 6.516 0.236 -23.726 1.00 12.12 O ATOM 242 CB VAL A 16 8.771 -0.361 -21.346 1.00 31.05 C ATOM 243 CG1 VAL A 16 9.218 -1.002 -22.661 1.00 52.41 C ATOM 244 CG2 VAL A 16 9.875 0.524 -20.763 1.00 61.43 C ATOM 0 H VAL A 16 7.247 0.106 -19.477 1.00 12.32 H new ATOM 0 HA VAL A 16 7.764 1.415 -21.904 1.00 14.42 H new ATOM 0 HB VAL A 16 8.573 -1.162 -20.634 1.00 31.05 H new ATOM 0 HG11 VAL A 16 10.141 -1.559 -22.499 1.00 52.41 H new ATOM 0 HG12 VAL A 16 8.443 -1.680 -23.017 1.00 52.41 H new ATOM 0 HG13 VAL A 16 9.389 -0.224 -23.405 1.00 52.41 H new ATOM 0 HG21 VAL A 16 10.785 -0.063 -20.639 1.00 61.43 H new ATOM 0 HG22 VAL A 16 10.070 1.356 -21.440 1.00 61.43 H new ATOM 0 HG23 VAL A 16 9.558 0.910 -19.794 1.00 61.43 H new ATOM 254 N ASP A 17 5.792 -1.189 -22.126 1.00 23.02 N ATOM 255 CA ASP A 17 4.857 -1.874 -23.002 1.00 43.11 C ATOM 256 C ASP A 17 3.706 -0.929 -23.350 1.00 55.13 C ATOM 257 O ASP A 17 3.065 -1.082 -24.389 1.00 51.31 O ATOM 258 CB ASP A 17 4.266 -3.109 -22.319 1.00 52.42 C ATOM 259 CG ASP A 17 3.539 -4.078 -23.253 1.00 62.42 C ATOM 260 OD1 ASP A 17 2.665 -4.845 -22.823 1.00 71.20 O ATOM 261 OD2 ASP A 17 3.909 -4.026 -24.488 1.00 54.11 O ATOM 0 H ASP A 17 5.814 -1.540 -21.169 1.00 23.02 H new ATOM 0 HA ASP A 17 5.397 -2.182 -23.898 1.00 43.11 H new ATOM 0 HB2 ASP A 17 5.069 -3.647 -21.816 1.00 52.42 H new ATOM 0 HB3 ASP A 17 3.570 -2.781 -21.547 1.00 52.42 H new ATOM 267 N ALA A 18 3.477 0.027 -22.462 1.00 24.14 N ATOM 268 CA ALA A 18 2.414 0.997 -22.662 1.00 30.41 C ATOM 269 C ALA A 18 2.782 1.917 -23.828 1.00 33.15 C ATOM 270 O ALA A 18 1.904 2.482 -24.478 1.00 12.34 O ATOM 271 CB ALA A 18 2.175 1.768 -21.363 1.00 4.55 C ATOM 0 H ALA A 18 4.010 0.151 -21.601 1.00 24.14 H new ATOM 0 HA ALA A 18 1.481 0.496 -22.919 1.00 30.41 H new ATOM 0 HB1 ALA A 18 1.378 2.496 -21.513 1.00 4.55 H new ATOM 0 HB2 ALA A 18 1.888 1.072 -20.575 1.00 4.55 H new ATOM 0 HB3 ALA A 18 3.089 2.286 -21.074 1.00 4.55 H new ATOM 277 N ILE A 19 4.081 2.038 -24.057 1.00 0.55 N ATOM 278 CA ILE A 19 4.576 2.880 -25.133 1.00 12.45 C ATOM 279 C ILE A 19 4.075 2.336 -26.472 1.00 24.42 C ATOM 280 O ILE A 19 3.881 3.094 -27.421 1.00 31.43 O ATOM 281 CB ILE A 19 6.098 3.013 -25.053 1.00 31.15 C ATOM 282 CG1 ILE A 19 6.532 3.522 -23.677 1.00 4.04 C ATOM 283 CG2 ILE A 19 6.632 3.893 -26.184 1.00 51.23 C ATOM 284 CD1 ILE A 19 5.593 4.621 -23.177 1.00 14.12 C ATOM 0 H ILE A 19 4.806 1.567 -23.516 1.00 0.55 H new ATOM 0 HA ILE A 19 4.186 3.893 -25.034 1.00 12.45 H new ATOM 0 HB ILE A 19 6.535 2.023 -25.183 1.00 31.15 H new ATOM 0 HG12 ILE A 19 6.541 2.696 -22.966 1.00 4.04 H new ATOM 0 HG13 ILE A 19 7.550 3.906 -23.732 1.00 4.04 H new ATOM 0 HG21 ILE A 19 7.716 3.971 -26.103 1.00 51.23 H new ATOM 0 HG22 ILE A 19 6.370 3.449 -27.145 1.00 51.23 H new ATOM 0 HG23 ILE A 19 6.190 4.887 -26.111 1.00 51.23 H new ATOM 0 HD11 ILE A 19 5.924 4.965 -22.197 1.00 14.12 H new ATOM 0 HD12 ILE A 19 5.605 5.456 -23.878 1.00 14.12 H new ATOM 0 HD13 ILE A 19 4.580 4.226 -23.099 1.00 14.12 H new ATOM 296 N GLY A 20 3.881 1.025 -26.506 1.00 4.40 N ATOM 297 CA GLY A 20 3.407 0.370 -27.713 1.00 44.22 C ATOM 298 C GLY A 20 1.914 0.051 -27.614 1.00 3.31 C ATOM 299 O GLY A 20 1.234 -0.077 -28.631 1.00 24.51 O ATOM 0 H GLY A 20 4.044 0.399 -25.717 1.00 4.40 H new ATOM 0 HA2 GLY A 20 3.589 1.012 -28.575 1.00 44.22 H new ATOM 0 HA3 GLY A 20 3.969 -0.550 -27.877 1.00 44.22 H new ATOM 303 N SER A 21 1.448 -0.067 -26.379 1.00 51.05 N ATOM 304 CA SER A 21 0.048 -0.368 -26.134 1.00 72.41 C ATOM 305 C SER A 21 -0.793 0.902 -26.272 1.00 50.40 C ATOM 306 O SER A 21 -2.003 0.831 -26.482 1.00 21.22 O ATOM 307 CB SER A 21 -0.148 -0.986 -24.748 1.00 62.53 C ATOM 308 OG SER A 21 -1.091 -2.054 -24.768 1.00 75.13 O ATOM 0 H SER A 21 2.015 0.040 -25.538 1.00 51.05 H new ATOM 0 HA SER A 21 -0.280 -1.095 -26.877 1.00 72.41 H new ATOM 0 HB2 SER A 21 0.808 -1.354 -24.377 1.00 62.53 H new ATOM 0 HB3 SER A 21 -0.486 -0.217 -24.053 1.00 62.53 H new ATOM 0 HG SER A 21 -1.187 -2.423 -23.865 1.00 75.13 H new ATOM 314 N VAL A 22 -0.119 2.036 -26.149 1.00 4.14 N ATOM 315 CA VAL A 22 -0.788 3.321 -26.257 1.00 34.02 C ATOM 316 C VAL A 22 -1.478 3.419 -27.619 1.00 64.33 C ATOM 317 O VAL A 22 -2.560 3.992 -27.732 1.00 31.13 O ATOM 318 CB VAL A 22 0.210 4.454 -26.009 1.00 74.10 C ATOM 319 CG1 VAL A 22 1.509 4.218 -26.781 1.00 42.43 C ATOM 320 CG2 VAL A 22 -0.402 5.811 -26.365 1.00 24.41 C ATOM 0 H VAL A 22 0.885 2.091 -25.975 1.00 4.14 H new ATOM 0 HA VAL A 22 -1.561 3.414 -25.494 1.00 34.02 H new ATOM 0 HB VAL A 22 0.450 4.464 -24.946 1.00 74.10 H new ATOM 0 HG11 VAL A 22 2.201 5.037 -26.588 1.00 42.43 H new ATOM 0 HG12 VAL A 22 1.959 3.279 -26.458 1.00 42.43 H new ATOM 0 HG13 VAL A 22 1.294 4.169 -27.848 1.00 42.43 H new ATOM 0 HG21 VAL A 22 0.328 6.599 -26.180 1.00 24.41 H new ATOM 0 HG22 VAL A 22 -0.684 5.818 -27.418 1.00 24.41 H new ATOM 0 HG23 VAL A 22 -1.286 5.984 -25.751 1.00 24.41 H new ATOM 330 N ALA A 23 -0.822 2.850 -28.621 1.00 1.35 N ATOM 331 CA ALA A 23 -1.358 2.866 -29.971 1.00 10.20 C ATOM 332 C ALA A 23 -2.575 1.942 -30.043 1.00 13.13 C ATOM 333 O ALA A 23 -3.375 2.034 -30.973 1.00 12.45 O ATOM 334 CB ALA A 23 -0.262 2.465 -30.960 1.00 70.22 C ATOM 0 H ALA A 23 0.076 2.375 -28.524 1.00 1.35 H new ATOM 0 HA ALA A 23 -1.689 3.869 -30.241 1.00 10.20 H new ATOM 0 HB1 ALA A 23 -0.664 2.477 -31.973 1.00 70.22 H new ATOM 0 HB2 ALA A 23 0.567 3.170 -30.890 1.00 70.22 H new ATOM 0 HB3 ALA A 23 0.093 1.462 -30.722 1.00 70.22 H new