USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 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 :FLIP no HD1:sc= -0.775 F(o=-2.3!,f=-0.78) USER MOD Single : A 21 SER OG : rot 62:sc= 0.802 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 10.844 2.035 -9.514 1.00 0.33 N ATOM 108 CA PHE A 8 11.413 2.841 -10.580 1.00 44.43 C ATOM 109 C PHE A 8 12.189 1.971 -11.571 1.00 74.24 C ATOM 110 O PHE A 8 13.269 2.349 -12.023 1.00 34.15 O ATOM 111 CB PHE A 8 12.379 3.832 -9.926 1.00 32.51 C ATOM 112 CG PHE A 8 13.125 3.266 -8.716 1.00 31.32 C ATOM 113 CD1 PHE A 8 13.362 1.929 -8.627 1.00 14.43 C ATOM 114 CD2 PHE A 8 13.551 4.099 -7.729 1.00 43.12 C ATOM 115 CE1 PHE A 8 14.054 1.404 -7.504 1.00 10.43 C ATOM 116 CE2 PHE A 8 14.244 3.574 -6.606 1.00 74.01 C ATOM 117 CZ PHE A 8 14.480 2.238 -6.517 1.00 63.41 C ATOM 0 HA PHE A 8 10.618 3.348 -11.127 1.00 44.43 H new ATOM 0 HB2 PHE A 8 13.107 4.158 -10.669 1.00 32.51 H new ATOM 0 HB3 PHE A 8 11.822 4.716 -9.616 1.00 32.51 H new ATOM 0 HD1 PHE A 8 13.024 1.267 -9.411 1.00 14.43 H new ATOM 0 HD2 PHE A 8 13.362 5.160 -7.799 1.00 43.12 H new ATOM 0 HE1 PHE A 8 14.242 0.343 -7.433 1.00 10.43 H new ATOM 0 HE2 PHE A 8 14.583 4.236 -5.823 1.00 74.01 H new ATOM 0 HZ PHE A 8 15.006 1.839 -5.662 1.00 63.41 H new ATOM 127 N GLY A 9 11.607 0.821 -11.881 1.00 51.41 N ATOM 128 CA GLY A 9 12.230 -0.106 -12.811 1.00 15.15 C ATOM 129 C GLY A 9 11.202 -1.088 -13.376 1.00 71.31 C ATOM 130 O GLY A 9 11.107 -1.263 -14.590 1.00 3.20 O ATOM 0 H GLY A 9 10.711 0.510 -11.505 1.00 51.41 H new ATOM 0 HA2 GLY A 9 12.695 0.448 -13.626 1.00 15.15 H new ATOM 0 HA3 GLY A 9 13.024 -0.656 -12.305 1.00 15.15 H new ATOM 134 N LYS A 10 10.458 -1.704 -12.469 1.00 71.21 N ATOM 135 CA LYS A 10 9.441 -2.664 -12.862 1.00 73.54 C ATOM 136 C LYS A 10 8.335 -1.942 -13.634 1.00 73.01 C ATOM 137 O LYS A 10 8.013 -2.316 -14.761 1.00 35.44 O ATOM 138 CB LYS A 10 8.935 -3.439 -11.643 1.00 42.15 C ATOM 139 CG LYS A 10 10.048 -3.619 -10.609 1.00 34.54 C ATOM 140 CD LYS A 10 9.802 -2.740 -9.381 1.00 21.44 C ATOM 141 CE LYS A 10 11.083 -2.018 -8.959 1.00 11.42 C ATOM 142 NZ LYS A 10 12.000 -2.950 -8.266 1.00 60.11 N ATOM 0 H LYS A 10 10.539 -1.557 -11.463 1.00 71.21 H new ATOM 0 HA LYS A 10 9.863 -3.412 -13.533 1.00 73.54 H new ATOM 0 HB2 LYS A 10 8.097 -2.908 -11.192 1.00 42.15 H new ATOM 0 HB3 LYS A 10 8.563 -4.415 -11.956 1.00 42.15 H new ATOM 0 HG2 LYS A 10 10.103 -4.665 -10.307 1.00 34.54 H new ATOM 0 HG3 LYS A 10 11.009 -3.365 -11.056 1.00 34.54 H new ATOM 0 HD2 LYS A 10 9.024 -2.009 -9.602 1.00 21.44 H new ATOM 0 HD3 LYS A 10 9.438 -3.354 -8.557 1.00 21.44 H new ATOM 0 HE2 LYS A 10 11.576 -1.598 -9.836 1.00 11.42 H new ATOM 0 HE3 LYS A 10 10.837 -1.184 -8.301 1.00 11.42 H new ATOM 0 HZ1 LYS A 10 12.864 -2.443 -7.987 1.00 60.11 H new ATOM 0 HZ2 LYS A 10 11.533 -3.331 -7.419 1.00 60.11 H new ATOM 0 HZ3 LYS A 10 12.249 -3.732 -8.905 1.00 60.11 H new ATOM 155 N SER A 11 7.783 -0.920 -12.997 1.00 5.51 N ATOM 156 CA SER A 11 6.720 -0.141 -13.609 1.00 63.25 C ATOM 157 C SER A 11 7.164 0.358 -14.986 1.00 53.11 C ATOM 158 O SER A 11 6.348 0.481 -15.898 1.00 52.13 O ATOM 159 CB SER A 11 6.319 1.038 -12.721 1.00 70.11 C ATOM 160 OG SER A 11 5.443 1.939 -13.393 1.00 74.41 O ATOM 0 H SER A 11 8.052 -0.613 -12.062 1.00 5.51 H new ATOM 0 HA SER A 11 5.848 -0.785 -13.726 1.00 63.25 H new ATOM 0 HB2 SER A 11 5.833 0.664 -11.820 1.00 70.11 H new ATOM 0 HB3 SER A 11 7.214 1.572 -12.402 1.00 70.11 H new ATOM 0 HG SER A 11 5.209 2.677 -12.792 1.00 74.41 H new ATOM 166 N VAL A 12 8.456 0.632 -15.093 1.00 15.33 N ATOM 167 CA VAL A 12 9.017 1.116 -16.343 1.00 24.54 C ATOM 168 C VAL A 12 8.843 0.046 -17.422 1.00 63.43 C ATOM 169 O VAL A 12 8.643 0.367 -18.593 1.00 23.52 O ATOM 170 CB VAL A 12 10.477 1.525 -16.137 1.00 21.05 C ATOM 171 CG1 VAL A 12 11.261 1.439 -17.448 1.00 11.33 C ATOM 172 CG2 VAL A 12 10.573 2.927 -15.531 1.00 20.32 C ATOM 0 H VAL A 12 9.130 0.528 -14.335 1.00 15.33 H new ATOM 0 HA VAL A 12 8.488 2.007 -16.680 1.00 24.54 H new ATOM 0 HB VAL A 12 10.925 0.824 -15.433 1.00 21.05 H new ATOM 0 HG11 VAL A 12 12.295 1.735 -17.273 1.00 11.33 H new ATOM 0 HG12 VAL A 12 11.235 0.415 -17.821 1.00 11.33 H new ATOM 0 HG13 VAL A 12 10.812 2.105 -18.185 1.00 11.33 H new ATOM 0 HG21 VAL A 12 11.621 3.194 -15.395 1.00 20.32 H new ATOM 0 HG22 VAL A 12 10.100 3.646 -16.200 1.00 20.32 H new ATOM 0 HG23 VAL A 12 10.067 2.942 -14.566 1.00 20.32 H new ATOM 182 N ARG A 13 8.926 -1.204 -16.990 1.00 73.35 N ATOM 183 CA ARG A 13 8.780 -2.323 -17.906 1.00 32.44 C ATOM 184 C ARG A 13 7.342 -2.402 -18.423 1.00 30.32 C ATOM 185 O ARG A 13 7.111 -2.784 -19.569 1.00 31.51 O ATOM 186 CB ARG A 13 9.142 -3.644 -17.223 1.00 41.10 C ATOM 187 CG ARG A 13 10.532 -3.569 -16.588 1.00 30.43 C ATOM 188 CD ARG A 13 11.498 -2.781 -17.474 1.00 3.32 C ATOM 189 NE ARG A 13 11.500 -3.340 -18.844 1.00 14.10 N ATOM 190 CZ ARG A 13 12.018 -4.543 -19.170 1.00 42.10 C ATOM 191 NH1 ARG A 13 12.583 -5.324 -18.225 1.00 72.51 N ATOM 192 NH2 ARG A 13 11.965 -4.943 -20.427 1.00 21.43 N ATOM 0 H ARG A 13 9.092 -1.467 -16.019 1.00 73.35 H new ATOM 0 HA ARG A 13 9.461 -2.159 -18.741 1.00 32.44 H new ATOM 0 HB2 ARG A 13 8.401 -3.877 -16.458 1.00 41.10 H new ATOM 0 HB3 ARG A 13 9.114 -4.454 -17.952 1.00 41.10 H new ATOM 0 HG2 ARG A 13 10.463 -3.096 -15.609 1.00 30.43 H new ATOM 0 HG3 ARG A 13 10.918 -4.576 -16.429 1.00 30.43 H new ATOM 0 HD2 ARG A 13 11.205 -1.731 -17.501 1.00 3.32 H new ATOM 0 HD3 ARG A 13 12.503 -2.821 -17.055 1.00 3.32 H new ATOM 0 HE ARG A 13 11.084 -2.781 -19.589 1.00 14.10 H new ATOM 0 HH11 ARG A 13 12.621 -5.006 -17.256 1.00 72.51 H new ATOM 0 HH12 ARG A 13 12.972 -6.232 -18.479 1.00 72.51 H new ATOM 0 HH21 ARG A 13 11.537 -4.346 -21.135 1.00 21.43 H new ATOM 0 HH22 ARG A 13 12.352 -5.849 -20.691 1.00 21.43 H new ATOM 205 N HIS A 14 6.413 -2.035 -17.553 1.00 10.43 N ATOM 206 CA HIS A 14 5.004 -2.059 -17.907 1.00 40.11 C ATOM 207 C HIS A 14 4.680 -0.863 -18.804 1.00 51.24 C ATOM 208 O HIS A 14 3.964 -1.001 -19.795 1.00 65.24 O ATOM 209 CB HIS A 14 4.129 -2.114 -16.653 1.00 43.41 C ATOM 210 CG HIS A 14 2.806 -1.401 -16.796 1.00 13.30 C ATOM 211 ND1 HIS A 14 2.522 -0.087 -17.027 1.00 52.33 N flip ATOM 212 CD2 HIS A 14 1.589 -2.053 -16.700 1.00 54.21 C flip ATOM 213 CE1 HIS A 14 1.203 0.056 -17.072 1.00 14.01 C flip ATOM 214 NE2 HIS A 14 0.623 -1.162 -16.869 1.00 33.32 N flip ATOM 0 H HIS A 14 6.609 -1.719 -16.603 1.00 10.43 H new ATOM 0 HA HIS A 14 4.783 -2.964 -18.473 1.00 40.11 H new ATOM 0 HB2 HIS A 14 3.942 -3.157 -16.398 1.00 43.41 H new ATOM 0 HB3 HIS A 14 4.678 -1.676 -15.820 1.00 43.41 H new ATOM 0 HD2 HIS A 14 1.450 -3.109 -16.518 1.00 54.21 H new ATOM 0 HE1 HIS A 14 0.676 0.983 -17.241 1.00 14.01 H new ATOM 0 HE2 HIS A 14 -0.379 -1.353 -16.851 1.00 33.32 H new ATOM 222 N VAL A 15 5.222 0.285 -18.425 1.00 20.03 N ATOM 223 CA VAL A 15 5.000 1.505 -19.183 1.00 34.35 C ATOM 224 C VAL A 15 5.695 1.390 -20.541 1.00 13.03 C ATOM 225 O VAL A 15 5.196 1.900 -21.542 1.00 53.54 O ATOM 226 CB VAL A 15 5.466 2.716 -18.373 1.00 12.23 C ATOM 227 CG1 VAL A 15 6.910 3.083 -18.718 1.00 5.23 C ATOM 228 CG2 VAL A 15 4.531 3.909 -18.584 1.00 5.21 C ATOM 0 H VAL A 15 5.815 0.396 -17.602 1.00 20.03 H new ATOM 0 HA VAL A 15 3.936 1.648 -19.374 1.00 34.35 H new ATOM 0 HB VAL A 15 5.432 2.447 -17.317 1.00 12.23 H new ATOM 0 HG11 VAL A 15 7.217 3.947 -18.128 1.00 5.23 H new ATOM 0 HG12 VAL A 15 7.563 2.240 -18.493 1.00 5.23 H new ATOM 0 HG13 VAL A 15 6.981 3.324 -19.779 1.00 5.23 H new ATOM 0 HG21 VAL A 15 4.885 4.757 -17.997 1.00 5.21 H new ATOM 0 HG22 VAL A 15 4.518 4.179 -19.640 1.00 5.21 H new ATOM 0 HG23 VAL A 15 3.523 3.642 -18.265 1.00 5.21 H new ATOM 238 N VAL A 16 6.836 0.717 -20.531 1.00 33.33 N ATOM 239 CA VAL A 16 7.604 0.529 -21.749 1.00 64.53 C ATOM 240 C VAL A 16 6.710 -0.101 -22.819 1.00 51.43 C ATOM 241 O VAL A 16 6.756 0.295 -23.983 1.00 51.11 O ATOM 242 CB VAL A 16 8.857 -0.299 -21.455 1.00 62.12 C ATOM 243 CG1 VAL A 16 9.356 -1.005 -22.717 1.00 65.33 C ATOM 244 CG2 VAL A 16 9.957 0.570 -20.842 1.00 12.03 C ATOM 0 H VAL A 16 7.247 0.295 -19.698 1.00 33.33 H new ATOM 0 HA VAL A 16 7.947 1.489 -22.135 1.00 64.53 H new ATOM 0 HB VAL A 16 8.589 -1.064 -20.726 1.00 62.12 H new ATOM 0 HG11 VAL A 16 10.247 -1.586 -22.480 1.00 65.33 H new ATOM 0 HG12 VAL A 16 8.579 -1.670 -23.094 1.00 65.33 H new ATOM 0 HG13 VAL A 16 9.598 -0.263 -23.477 1.00 65.33 H new ATOM 0 HG21 VAL A 16 10.836 -0.043 -20.643 1.00 12.03 H new ATOM 0 HG22 VAL A 16 10.220 1.367 -21.537 1.00 12.03 H new ATOM 0 HG23 VAL A 16 9.599 1.005 -19.909 1.00 12.03 H new ATOM 254 N ASP A 17 5.917 -1.070 -22.387 1.00 51.11 N ATOM 255 CA ASP A 17 5.013 -1.758 -23.294 1.00 1.35 C ATOM 256 C ASP A 17 3.849 -0.830 -23.648 1.00 45.30 C ATOM 257 O ASP A 17 3.231 -0.978 -24.701 1.00 45.42 O ATOM 258 CB ASP A 17 4.434 -3.016 -22.644 1.00 15.20 C ATOM 259 CG ASP A 17 4.002 -4.109 -23.623 1.00 64.24 C ATOM 260 OD1 ASP A 17 3.525 -5.179 -23.217 1.00 12.23 O ATOM 261 OD2 ASP A 17 4.176 -3.824 -24.870 1.00 22.35 O ATOM 0 H ASP A 17 5.881 -1.395 -21.421 1.00 51.11 H new ATOM 0 HA ASP A 17 5.576 -2.038 -24.184 1.00 1.35 H new ATOM 0 HB2 ASP A 17 5.178 -3.431 -21.965 1.00 15.20 H new ATOM 0 HB3 ASP A 17 3.574 -2.731 -22.038 1.00 15.20 H new ATOM 267 N ALA A 18 3.586 0.107 -22.748 1.00 71.44 N ATOM 268 CA ALA A 18 2.507 1.059 -22.953 1.00 24.41 C ATOM 269 C ALA A 18 2.850 1.965 -24.137 1.00 64.41 C ATOM 270 O ALA A 18 1.958 2.448 -24.832 1.00 63.14 O ATOM 271 CB ALA A 18 2.272 1.848 -21.664 1.00 12.12 C ATOM 0 H ALA A 18 4.101 0.227 -21.876 1.00 71.44 H new ATOM 0 HA ALA A 18 1.578 0.541 -23.193 1.00 24.41 H new ATOM 0 HB1 ALA A 18 1.463 2.562 -21.817 1.00 12.12 H new ATOM 0 HB2 ALA A 18 2.003 1.162 -20.861 1.00 12.12 H new ATOM 0 HB3 ALA A 18 3.182 2.383 -21.394 1.00 12.12 H new ATOM 277 N ILE A 19 4.145 2.167 -24.330 1.00 44.52 N ATOM 278 CA ILE A 19 4.617 3.007 -25.418 1.00 64.13 C ATOM 279 C ILE A 19 4.125 2.434 -26.749 1.00 1.31 C ATOM 280 O ILE A 19 3.921 3.175 -27.710 1.00 33.43 O ATOM 281 CB ILE A 19 6.136 3.175 -25.345 1.00 64.23 C ATOM 282 CG1 ILE A 19 6.569 3.660 -23.960 1.00 75.10 C ATOM 283 CG2 ILE A 19 6.640 4.096 -26.458 1.00 42.02 C ATOM 284 CD1 ILE A 19 5.597 4.711 -23.419 1.00 70.04 C ATOM 0 H ILE A 19 4.882 1.764 -23.752 1.00 44.52 H new ATOM 0 HA ILE A 19 4.204 4.012 -25.330 1.00 64.13 H new ATOM 0 HB ILE A 19 6.595 2.199 -25.502 1.00 64.23 H new ATOM 0 HG12 ILE A 19 6.616 2.815 -23.273 1.00 75.10 H new ATOM 0 HG13 ILE A 19 7.573 4.082 -24.016 1.00 75.10 H new ATOM 0 HG21 ILE A 19 7.723 4.198 -26.383 1.00 42.02 H new ATOM 0 HG22 ILE A 19 6.382 3.670 -27.428 1.00 42.02 H new ATOM 0 HG23 ILE A 19 6.175 5.077 -26.357 1.00 42.02 H new ATOM 0 HD11 ILE A 19 5.927 5.039 -22.434 1.00 70.04 H new ATOM 0 HD12 ILE A 19 5.571 5.565 -24.096 1.00 70.04 H new ATOM 0 HD13 ILE A 19 4.599 4.278 -23.342 1.00 70.04 H new ATOM 296 N GLY A 20 3.949 1.121 -26.762 1.00 40.24 N ATOM 297 CA GLY A 20 3.485 0.441 -27.959 1.00 74.33 C ATOM 298 C GLY A 20 2.002 0.081 -27.845 1.00 53.54 C ATOM 299 O GLY A 20 1.353 -0.218 -28.847 1.00 22.23 O ATOM 0 H GLY A 20 4.119 0.510 -25.963 1.00 40.24 H new ATOM 0 HA2 GLY A 20 3.642 1.079 -28.828 1.00 74.33 H new ATOM 0 HA3 GLY A 20 4.071 -0.464 -28.118 1.00 74.33 H new ATOM 303 N SER A 21 1.508 0.123 -26.617 1.00 2.45 N ATOM 304 CA SER A 21 0.114 -0.194 -26.359 1.00 11.13 C ATOM 305 C SER A 21 -0.743 1.067 -26.492 1.00 21.24 C ATOM 306 O SER A 21 -1.970 0.993 -26.468 1.00 75.34 O ATOM 307 CB SER A 21 -0.063 -0.812 -24.970 1.00 43.32 C ATOM 308 OG SER A 21 0.944 -1.779 -24.685 1.00 33.44 O ATOM 0 H SER A 21 2.049 0.372 -25.789 1.00 2.45 H new ATOM 0 HA SER A 21 -0.212 -0.927 -27.097 1.00 11.13 H new ATOM 0 HB2 SER A 21 -0.034 -0.025 -24.216 1.00 43.32 H new ATOM 0 HB3 SER A 21 -1.045 -1.280 -24.904 1.00 43.32 H new ATOM 0 HG SER A 21 1.823 -1.346 -24.687 1.00 33.44 H new ATOM 314 N VAL A 22 -0.062 2.195 -26.628 1.00 64.10 N ATOM 315 CA VAL A 22 -0.745 3.470 -26.765 1.00 21.13 C ATOM 316 C VAL A 22 -1.663 3.423 -27.988 1.00 1.23 C ATOM 317 O VAL A 22 -2.722 4.049 -27.998 1.00 44.40 O ATOM 318 CB VAL A 22 0.277 4.607 -26.827 1.00 52.12 C ATOM 319 CG1 VAL A 22 -0.375 5.904 -27.312 1.00 61.41 C ATOM 320 CG2 VAL A 22 0.956 4.809 -25.471 1.00 65.44 C ATOM 0 H VAL A 22 0.956 2.253 -26.646 1.00 64.10 H new ATOM 0 HA VAL A 22 -1.373 3.663 -25.895 1.00 21.13 H new ATOM 0 HB VAL A 22 1.045 4.328 -27.548 1.00 52.12 H new ATOM 0 HG11 VAL A 22 0.373 6.696 -27.347 1.00 61.41 H new ATOM 0 HG12 VAL A 22 -0.790 5.752 -28.309 1.00 61.41 H new ATOM 0 HG13 VAL A 22 -1.173 6.189 -26.626 1.00 61.41 H new ATOM 0 HG21 VAL A 22 1.678 5.623 -25.543 1.00 65.44 H new ATOM 0 HG22 VAL A 22 0.205 5.056 -24.721 1.00 65.44 H new ATOM 0 HG23 VAL A 22 1.470 3.893 -25.182 1.00 65.44 H new ATOM 330 N ALA A 23 -1.224 2.675 -28.989 1.00 61.11 N ATOM 331 CA ALA A 23 -1.993 2.538 -30.214 1.00 40.23 C ATOM 332 C ALA A 23 -3.213 1.654 -29.950 1.00 31.15 C ATOM 333 O ALA A 23 -4.167 1.657 -30.726 1.00 63.14 O ATOM 334 CB ALA A 23 -1.096 1.978 -31.320 1.00 52.43 C ATOM 0 H ALA A 23 -0.345 2.157 -28.977 1.00 61.11 H new ATOM 0 HA ALA A 23 -2.356 3.509 -30.549 1.00 40.23 H new ATOM 0 HB1 ALA A 23 -1.673 1.875 -32.239 1.00 52.43 H new ATOM 0 HB2 ALA A 23 -0.261 2.657 -31.490 1.00 52.43 H new ATOM 0 HB3 ALA A 23 -0.715 1.002 -31.020 1.00 52.43 H new