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= -1.59! K(o=-1.6!,f=-0.46) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 11.613 3.415 -10.472 1.00 10.25 N ATOM 108 CA PHE A 8 12.129 3.928 -11.729 1.00 71.25 C ATOM 109 C PHE A 8 12.663 2.793 -12.606 1.00 53.33 C ATOM 110 O PHE A 8 13.641 2.971 -13.331 1.00 14.42 O ATOM 111 CB PHE A 8 13.279 4.877 -11.388 1.00 23.45 C ATOM 112 CG PHE A 8 14.057 4.484 -10.130 1.00 21.31 C ATOM 113 CD1 PHE A 8 14.765 3.323 -10.103 1.00 63.02 C ATOM 114 CD2 PHE A 8 14.040 5.295 -9.039 1.00 3.34 C ATOM 115 CE1 PHE A 8 15.487 2.958 -8.936 1.00 42.30 C ATOM 116 CE2 PHE A 8 14.762 4.931 -7.871 1.00 61.45 C ATOM 117 CZ PHE A 8 15.470 3.770 -7.845 1.00 24.12 C ATOM 0 HA PHE A 8 11.335 4.433 -12.278 1.00 71.25 H new ATOM 0 HB2 PHE A 8 13.968 4.915 -12.232 1.00 23.45 H new ATOM 0 HB3 PHE A 8 12.880 5.883 -11.257 1.00 23.45 H new ATOM 0 HD1 PHE A 8 14.778 2.678 -10.969 1.00 63.02 H new ATOM 0 HD2 PHE A 8 13.477 6.217 -9.060 1.00 3.34 H new ATOM 0 HE1 PHE A 8 16.049 2.036 -8.915 1.00 42.30 H new ATOM 0 HE2 PHE A 8 14.749 5.576 -7.005 1.00 61.45 H new ATOM 0 HZ PHE A 8 16.019 3.493 -6.957 1.00 24.12 H new ATOM 127 N GLY A 9 11.997 1.652 -12.512 1.00 32.23 N ATOM 128 CA GLY A 9 12.392 0.488 -13.287 1.00 40.33 C ATOM 129 C GLY A 9 11.183 -0.392 -13.610 1.00 71.01 C ATOM 130 O GLY A 9 10.929 -0.702 -14.773 1.00 51.31 O ATOM 0 H GLY A 9 11.186 1.508 -11.911 1.00 32.23 H new ATOM 0 HA2 GLY A 9 12.871 0.808 -14.212 1.00 40.33 H new ATOM 0 HA3 GLY A 9 13.129 -0.091 -12.730 1.00 40.33 H new ATOM 134 N LYS A 10 10.469 -0.770 -12.560 1.00 24.21 N ATOM 135 CA LYS A 10 9.293 -1.609 -12.717 1.00 1.21 C ATOM 136 C LYS A 10 8.218 -0.834 -13.482 1.00 22.00 C ATOM 137 O LYS A 10 7.729 -1.297 -14.511 1.00 53.42 O ATOM 138 CB LYS A 10 8.824 -2.133 -11.358 1.00 74.14 C ATOM 139 CG LYS A 10 10.009 -2.355 -10.417 1.00 21.40 C ATOM 140 CD LYS A 10 10.030 -1.305 -9.304 1.00 62.34 C ATOM 141 CE LYS A 10 11.423 -0.690 -9.157 1.00 63.15 C ATOM 142 NZ LYS A 10 12.232 -1.464 -8.190 1.00 24.41 N ATOM 0 H LYS A 10 10.682 -0.511 -11.597 1.00 24.21 H new ATOM 0 HA LYS A 10 9.531 -2.493 -13.309 1.00 1.21 H new ATOM 0 HB2 LYS A 10 8.128 -1.423 -10.911 1.00 74.14 H new ATOM 0 HB3 LYS A 10 8.282 -3.069 -11.493 1.00 74.14 H new ATOM 0 HG2 LYS A 10 9.949 -3.352 -9.980 1.00 21.40 H new ATOM 0 HG3 LYS A 10 10.940 -2.310 -10.982 1.00 21.40 H new ATOM 0 HD2 LYS A 10 9.304 -0.522 -9.524 1.00 62.34 H new ATOM 0 HD3 LYS A 10 9.729 -1.763 -8.362 1.00 62.34 H new ATOM 0 HE2 LYS A 10 11.923 -0.671 -10.126 1.00 63.15 H new ATOM 0 HE3 LYS A 10 11.337 0.344 -8.823 1.00 63.15 H new ATOM 0 HZ1 LYS A 10 13.174 -1.033 -8.102 1.00 24.41 H new ATOM 0 HZ2 LYS A 10 11.762 -1.460 -7.262 1.00 24.41 H new ATOM 0 HZ3 LYS A 10 12.329 -2.444 -8.525 1.00 24.41 H new ATOM 155 N SER A 11 7.883 0.332 -12.949 1.00 74.25 N ATOM 156 CA SER A 11 6.875 1.175 -13.569 1.00 53.23 C ATOM 157 C SER A 11 7.231 1.424 -15.036 1.00 74.04 C ATOM 158 O SER A 11 6.345 1.550 -15.881 1.00 3.21 O ATOM 159 CB SER A 11 6.735 2.504 -12.824 1.00 52.23 C ATOM 160 OG SER A 11 5.379 2.789 -12.491 1.00 52.32 O ATOM 0 H SER A 11 8.291 0.712 -12.095 1.00 74.25 H new ATOM 0 HA SER A 11 5.917 0.657 -13.517 1.00 53.23 H new ATOM 0 HB2 SER A 11 7.333 2.474 -11.913 1.00 52.23 H new ATOM 0 HB3 SER A 11 7.134 3.309 -13.441 1.00 52.23 H new ATOM 0 HG SER A 11 5.332 3.644 -12.015 1.00 52.32 H new ATOM 166 N VAL A 12 8.529 1.487 -15.295 1.00 14.14 N ATOM 167 CA VAL A 12 9.013 1.718 -16.645 1.00 14.50 C ATOM 168 C VAL A 12 8.578 0.559 -17.544 1.00 21.24 C ATOM 169 O VAL A 12 8.298 0.756 -18.725 1.00 64.51 O ATOM 170 CB VAL A 12 10.528 1.927 -16.629 1.00 43.01 C ATOM 171 CG1 VAL A 12 11.146 1.561 -17.980 1.00 23.11 C ATOM 172 CG2 VAL A 12 10.880 3.363 -16.236 1.00 51.34 C ATOM 0 H VAL A 12 9.261 1.382 -14.592 1.00 14.14 H new ATOM 0 HA VAL A 12 8.577 2.629 -17.056 1.00 14.50 H new ATOM 0 HB VAL A 12 10.950 1.261 -15.876 1.00 43.01 H new ATOM 0 HG11 VAL A 12 12.224 1.719 -17.942 1.00 23.11 H new ATOM 0 HG12 VAL A 12 10.940 0.514 -18.203 1.00 23.11 H new ATOM 0 HG13 VAL A 12 10.715 2.189 -18.759 1.00 23.11 H new ATOM 0 HG21 VAL A 12 11.963 3.484 -16.232 1.00 51.34 H new ATOM 0 HG22 VAL A 12 10.440 4.055 -16.954 1.00 51.34 H new ATOM 0 HG23 VAL A 12 10.488 3.574 -15.241 1.00 51.34 H new ATOM 182 N ARG A 13 8.535 -0.624 -16.949 1.00 62.41 N ATOM 183 CA ARG A 13 8.140 -1.816 -17.681 1.00 55.30 C ATOM 184 C ARG A 13 6.658 -1.742 -18.054 1.00 53.55 C ATOM 185 O ARG A 13 6.251 -2.246 -19.100 1.00 24.30 O ATOM 186 CB ARG A 13 8.387 -3.078 -16.853 1.00 62.32 C ATOM 187 CG ARG A 13 9.834 -3.135 -16.359 1.00 62.02 C ATOM 188 CD ARG A 13 10.799 -2.621 -17.429 1.00 44.13 C ATOM 189 NE ARG A 13 10.576 -3.343 -18.702 1.00 31.15 N ATOM 190 CZ ARG A 13 10.885 -4.642 -18.899 1.00 31.44 C ATOM 191 NH1 ARG A 13 11.434 -5.374 -17.906 1.00 62.30 N ATOM 192 NH2 ARG A 13 10.642 -5.187 -20.077 1.00 0.55 N ATOM 0 H ARG A 13 8.767 -0.783 -15.969 1.00 62.41 H new ATOM 0 HA ARG A 13 8.745 -1.865 -18.586 1.00 55.30 H new ATOM 0 HB2 ARG A 13 7.707 -3.097 -16.001 1.00 62.32 H new ATOM 0 HB3 ARG A 13 8.169 -3.960 -17.455 1.00 62.32 H new ATOM 0 HG2 ARG A 13 9.937 -2.537 -15.454 1.00 62.02 H new ATOM 0 HG3 ARG A 13 10.092 -4.161 -16.094 1.00 62.02 H new ATOM 0 HD2 ARG A 13 10.653 -1.551 -17.578 1.00 44.13 H new ATOM 0 HD3 ARG A 13 11.828 -2.759 -17.099 1.00 44.13 H new ATOM 0 HE ARG A 13 10.163 -2.827 -19.479 1.00 31.15 H new ATOM 0 HH11 ARG A 13 11.618 -4.946 -16.999 1.00 62.30 H new ATOM 0 HH12 ARG A 13 11.665 -6.355 -18.063 1.00 62.30 H new ATOM 0 HH21 ARG A 13 10.227 -4.627 -20.822 1.00 0.55 H new ATOM 0 HH22 ARG A 13 10.870 -6.167 -20.242 1.00 0.55 H new ATOM 205 N HIS A 14 5.891 -1.108 -17.179 1.00 73.23 N ATOM 206 CA HIS A 14 4.463 -0.961 -17.404 1.00 74.50 C ATOM 207 C HIS A 14 4.217 0.122 -18.456 1.00 3.32 C ATOM 208 O HIS A 14 3.388 -0.049 -19.347 1.00 74.25 O ATOM 209 CB HIS A 14 3.731 -0.688 -16.089 1.00 10.44 C ATOM 210 CG HIS A 14 2.517 0.199 -16.234 1.00 72.51 C ATOM 211 ND1 HIS A 14 1.226 -0.259 -16.034 1.00 62.41 N ATOM 212 CD2 HIS A 14 2.411 1.519 -16.561 1.00 32.43 C ATOM 213 CE1 HIS A 14 0.389 0.748 -16.235 1.00 23.21 C ATOM 214 NE2 HIS A 14 1.125 1.849 -16.562 1.00 23.34 N ATOM 0 H HIS A 14 6.232 -0.690 -16.313 1.00 73.23 H new ATOM 0 HA HIS A 14 4.055 -1.894 -17.792 1.00 74.50 H new ATOM 0 HB2 HIS A 14 3.424 -1.638 -15.652 1.00 10.44 H new ATOM 0 HB3 HIS A 14 4.425 -0.224 -15.388 1.00 10.44 H new ATOM 0 HD2 HIS A 14 3.234 2.183 -16.782 1.00 32.43 H new ATOM 0 HE1 HIS A 14 -0.687 0.705 -16.154 1.00 23.21 H new ATOM 0 HE2 HIS A 14 0.749 2.774 -16.773 1.00 23.34 H new ATOM 222 N VAL A 15 4.954 1.214 -18.317 1.00 4.45 N ATOM 223 CA VAL A 15 4.828 2.326 -19.243 1.00 55.25 C ATOM 224 C VAL A 15 5.344 1.899 -20.619 1.00 54.10 C ATOM 225 O VAL A 15 4.827 2.340 -21.644 1.00 54.13 O ATOM 226 CB VAL A 15 5.551 3.555 -18.689 1.00 13.22 C ATOM 227 CG1 VAL A 15 6.971 3.655 -19.249 1.00 31.32 C ATOM 228 CG2 VAL A 15 4.758 4.833 -18.973 1.00 61.54 C ATOM 0 H VAL A 15 5.641 1.352 -17.576 1.00 4.45 H new ATOM 0 HA VAL A 15 3.782 2.607 -19.360 1.00 55.25 H new ATOM 0 HB VAL A 15 5.625 3.440 -17.608 1.00 13.22 H new ATOM 0 HG11 VAL A 15 7.462 4.537 -18.839 1.00 31.32 H new ATOM 0 HG12 VAL A 15 7.535 2.764 -18.972 1.00 31.32 H new ATOM 0 HG13 VAL A 15 6.929 3.735 -20.335 1.00 31.32 H new ATOM 0 HG21 VAL A 15 5.294 5.691 -18.569 1.00 61.54 H new ATOM 0 HG22 VAL A 15 4.637 4.955 -20.049 1.00 61.54 H new ATOM 0 HG23 VAL A 15 3.777 4.764 -18.503 1.00 61.54 H new ATOM 238 N VAL A 16 6.357 1.046 -20.597 1.00 32.33 N ATOM 239 CA VAL A 16 6.949 0.554 -21.829 1.00 55.14 C ATOM 240 C VAL A 16 5.851 -0.035 -22.718 1.00 13.53 C ATOM 241 O VAL A 16 5.796 0.249 -23.913 1.00 63.35 O ATOM 242 CB VAL A 16 8.062 -0.446 -21.513 1.00 30.42 C ATOM 243 CG1 VAL A 16 8.290 -1.402 -22.685 1.00 72.34 C ATOM 244 CG2 VAL A 16 9.357 0.276 -21.134 1.00 74.23 C ATOM 0 H VAL A 16 6.783 0.683 -19.745 1.00 32.33 H new ATOM 0 HA VAL A 16 7.412 1.371 -22.382 1.00 55.14 H new ATOM 0 HB VAL A 16 7.745 -1.039 -20.655 1.00 30.42 H new ATOM 0 HG11 VAL A 16 9.087 -2.102 -22.434 1.00 72.34 H new ATOM 0 HG12 VAL A 16 7.372 -1.954 -22.888 1.00 72.34 H new ATOM 0 HG13 VAL A 16 8.574 -0.832 -23.570 1.00 72.34 H new ATOM 0 HG21 VAL A 16 10.132 -0.458 -20.914 1.00 74.23 H new ATOM 0 HG22 VAL A 16 9.679 0.906 -21.963 1.00 74.23 H new ATOM 0 HG23 VAL A 16 9.184 0.895 -20.254 1.00 74.23 H new ATOM 254 N ASP A 17 5.003 -0.843 -22.099 1.00 10.03 N ATOM 255 CA ASP A 17 3.910 -1.474 -22.818 1.00 73.03 C ATOM 256 C ASP A 17 2.947 -0.397 -23.321 1.00 14.41 C ATOM 257 O ASP A 17 2.233 -0.605 -24.301 1.00 33.24 O ATOM 258 CB ASP A 17 3.126 -2.422 -21.908 1.00 53.43 C ATOM 259 CG ASP A 17 2.183 -3.384 -22.635 1.00 5.44 C ATOM 260 OD1 ASP A 17 2.486 -3.863 -23.737 1.00 50.04 O ATOM 261 OD2 ASP A 17 1.082 -3.641 -22.014 1.00 3.13 O ATOM 0 H ASP A 17 5.051 -1.075 -21.107 1.00 10.03 H new ATOM 0 HA ASP A 17 4.334 -2.040 -23.647 1.00 73.03 H new ATOM 0 HB2 ASP A 17 3.834 -3.006 -21.320 1.00 53.43 H new ATOM 0 HB3 ASP A 17 2.543 -1.827 -21.205 1.00 53.43 H new ATOM 267 N ALA A 18 2.958 0.732 -22.627 1.00 53.12 N ATOM 268 CA ALA A 18 2.094 1.843 -22.991 1.00 21.41 C ATOM 269 C ALA A 18 2.500 2.369 -24.369 1.00 62.31 C ATOM 270 O ALA A 18 1.646 2.748 -25.169 1.00 2.31 O ATOM 271 CB ALA A 18 2.168 2.922 -21.910 1.00 2.54 C ATOM 0 H ALA A 18 3.551 0.901 -21.815 1.00 53.12 H new ATOM 0 HA ALA A 18 1.056 1.517 -23.056 1.00 21.41 H new ATOM 0 HB1 ALA A 18 1.520 3.755 -22.183 1.00 2.54 H new ATOM 0 HB2 ALA A 18 1.842 2.505 -20.957 1.00 2.54 H new ATOM 0 HB3 ALA A 18 3.195 3.276 -21.819 1.00 2.54 H new ATOM 277 N ILE A 19 3.804 2.374 -24.604 1.00 40.34 N ATOM 278 CA ILE A 19 4.334 2.848 -25.872 1.00 33.40 C ATOM 279 C ILE A 19 3.653 2.095 -27.017 1.00 51.00 C ATOM 280 O ILE A 19 3.498 2.633 -28.112 1.00 71.34 O ATOM 281 CB ILE A 19 5.860 2.742 -25.888 1.00 31.50 C ATOM 282 CG1 ILE A 19 6.467 3.383 -24.639 1.00 2.23 C ATOM 283 CG2 ILE A 19 6.437 3.334 -27.175 1.00 42.11 C ATOM 284 CD1 ILE A 19 5.762 4.698 -24.300 1.00 1.02 C ATOM 0 H ILE A 19 4.509 2.058 -23.938 1.00 40.34 H new ATOM 0 HA ILE A 19 4.110 3.906 -26.007 1.00 33.40 H new ATOM 0 HB ILE A 19 6.130 1.686 -25.871 1.00 31.50 H new ATOM 0 HG12 ILE A 19 6.386 2.695 -23.797 1.00 2.23 H new ATOM 0 HG13 ILE A 19 7.529 3.567 -24.800 1.00 2.23 H new ATOM 0 HG21 ILE A 19 7.523 3.246 -27.161 1.00 42.11 H new ATOM 0 HG22 ILE A 19 6.040 2.793 -28.034 1.00 42.11 H new ATOM 0 HG23 ILE A 19 6.159 4.385 -27.248 1.00 42.11 H new ATOM 0 HD11 ILE A 19 6.213 5.133 -23.408 1.00 1.02 H new ATOM 0 HD12 ILE A 19 5.866 5.392 -25.134 1.00 1.02 H new ATOM 0 HD13 ILE A 19 4.705 4.507 -24.116 1.00 1.02 H new ATOM 296 N GLY A 20 3.265 0.863 -26.724 1.00 73.54 N ATOM 297 CA GLY A 20 2.604 0.031 -27.716 1.00 22.42 C ATOM 298 C GLY A 20 1.101 -0.059 -27.443 1.00 23.11 C ATOM 299 O GLY A 20 0.325 -0.409 -28.331 1.00 24.02 O ATOM 0 H GLY A 20 3.395 0.420 -25.814 1.00 73.54 H new ATOM 0 HA2 GLY A 20 2.772 0.442 -28.711 1.00 22.42 H new ATOM 0 HA3 GLY A 20 3.039 -0.968 -27.706 1.00 22.42 H new ATOM 303 N SER A 21 0.736 0.263 -26.211 1.00 12.21 N ATOM 304 CA SER A 21 -0.660 0.223 -25.810 1.00 12.42 C ATOM 305 C SER A 21 -1.413 1.408 -26.418 1.00 54.21 C ATOM 306 O SER A 21 -2.642 1.452 -26.382 1.00 71.22 O ATOM 307 CB SER A 21 -0.796 0.234 -24.286 1.00 30.00 C ATOM 308 OG SER A 21 -1.950 -0.478 -23.848 1.00 21.32 O ATOM 0 H SER A 21 1.383 0.553 -25.477 1.00 12.21 H new ATOM 0 HA SER A 21 -1.096 -0.705 -26.180 1.00 12.42 H new ATOM 0 HB2 SER A 21 0.094 -0.209 -23.839 1.00 30.00 H new ATOM 0 HB3 SER A 21 -0.850 1.264 -23.934 1.00 30.00 H new ATOM 0 HG SER A 21 -2.000 -0.449 -22.870 1.00 21.32 H new ATOM 314 N VAL A 22 -0.645 2.340 -26.963 1.00 0.04 N ATOM 315 CA VAL A 22 -1.224 3.522 -27.578 1.00 11.11 C ATOM 316 C VAL A 22 -2.164 3.095 -28.707 1.00 42.44 C ATOM 317 O VAL A 22 -3.190 3.733 -28.941 1.00 24.15 O ATOM 318 CB VAL A 22 -0.114 4.465 -28.048 1.00 32.25 C ATOM 319 CG1 VAL A 22 -0.693 5.652 -28.820 1.00 33.31 C ATOM 320 CG2 VAL A 22 0.737 4.940 -26.868 1.00 53.32 C ATOM 0 H VAL A 22 0.374 2.300 -26.991 1.00 0.04 H new ATOM 0 HA VAL A 22 -1.818 4.078 -26.853 1.00 11.11 H new ATOM 0 HB VAL A 22 0.534 3.909 -28.726 1.00 32.25 H new ATOM 0 HG11 VAL A 22 0.117 6.306 -29.142 1.00 33.31 H new ATOM 0 HG12 VAL A 22 -1.235 5.289 -29.693 1.00 33.31 H new ATOM 0 HG13 VAL A 22 -1.374 6.208 -28.175 1.00 33.31 H new ATOM 0 HG21 VAL A 22 1.518 5.609 -27.229 1.00 53.32 H new ATOM 0 HG22 VAL A 22 0.106 5.471 -26.155 1.00 53.32 H new ATOM 0 HG23 VAL A 22 1.193 4.079 -26.379 1.00 53.32 H new ATOM 330 N ALA A 23 -1.780 2.020 -29.379 1.00 21.21 N ATOM 331 CA ALA A 23 -2.575 1.500 -30.478 1.00 53.44 C ATOM 332 C ALA A 23 -3.833 0.831 -29.921 1.00 11.24 C ATOM 333 O ALA A 23 -4.793 0.597 -30.654 1.00 24.45 O ATOM 334 CB ALA A 23 -1.726 0.541 -31.314 1.00 71.32 C ATOM 0 H ALA A 23 -0.928 1.494 -29.183 1.00 21.21 H new ATOM 0 HA ALA A 23 -2.896 2.308 -31.135 1.00 53.44 H new ATOM 0 HB1 ALA A 23 -2.323 0.151 -32.138 1.00 71.32 H new ATOM 0 HB2 ALA A 23 -0.861 1.073 -31.712 1.00 71.32 H new ATOM 0 HB3 ALA A 23 -1.388 -0.285 -30.689 1.00 71.32 H new