USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.575 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.331 -6.529 -5.506 1.00 12.21 N ATOM 60 CA SER A 4 0.232 -7.269 -6.758 1.00 72.41 C ATOM 61 C SER A 4 0.456 -6.348 -7.953 1.00 61.13 C ATOM 62 O SER A 4 0.875 -6.791 -9.023 1.00 32.52 O ATOM 63 CB SER A 4 -1.137 -7.944 -6.869 1.00 41.25 C ATOM 64 OG SER A 4 -1.266 -8.994 -5.927 1.00 60.43 O ATOM 0 HA SER A 4 1.008 -8.034 -6.761 1.00 72.41 H new ATOM 0 HB2 SER A 4 -1.923 -7.207 -6.707 1.00 41.25 H new ATOM 0 HB3 SER A 4 -1.272 -8.337 -7.877 1.00 41.25 H new ATOM 0 HG SER A 4 -2.150 -9.408 -6.017 1.00 60.43 H new ATOM 70 N ARG A 5 0.174 -5.063 -7.763 1.00 63.31 N ATOM 71 CA ARG A 5 0.344 -4.079 -8.825 1.00 14.32 C ATOM 72 C ARG A 5 1.761 -4.125 -9.388 1.00 71.25 C ATOM 73 O ARG A 5 1.992 -3.775 -10.546 1.00 11.42 O ATOM 74 CB ARG A 5 0.038 -2.674 -8.301 1.00 34.42 C ATOM 75 CG ARG A 5 -0.728 -1.809 -9.288 1.00 74.32 C ATOM 76 CD ARG A 5 -1.783 -0.966 -8.589 1.00 4.42 C ATOM 77 NE ARG A 5 -1.828 0.397 -9.111 1.00 50.43 N ATOM 78 CZ ARG A 5 -2.294 0.707 -10.316 1.00 41.50 C ATOM 79 NH1 ARG A 5 -2.752 -0.244 -11.118 1.00 52.52 N ATOM 80 NH2 ARG A 5 -2.302 1.971 -10.720 1.00 54.23 N ATOM 0 H ARG A 5 -0.173 -4.679 -6.884 1.00 63.31 H new ATOM 0 HA ARG A 5 -0.355 -4.322 -9.626 1.00 14.32 H new ATOM 0 HB2 ARG A 5 -0.539 -2.757 -7.380 1.00 34.42 H new ATOM 0 HB3 ARG A 5 0.975 -2.178 -8.047 1.00 34.42 H new ATOM 0 HG2 ARG A 5 -0.033 -1.158 -9.818 1.00 74.32 H new ATOM 0 HG3 ARG A 5 -1.204 -2.443 -10.036 1.00 74.32 H new ATOM 0 HD2 ARG A 5 -2.760 -1.433 -8.711 1.00 4.42 H new ATOM 0 HD3 ARG A 5 -1.575 -0.938 -7.519 1.00 4.42 H new ATOM 0 HE ARG A 5 -1.483 1.152 -8.518 1.00 50.43 H new ATOM 0 HH11 ARG A 5 -2.747 -1.217 -10.810 1.00 52.52 H new ATOM 0 HH12 ARG A 5 -3.109 -0.003 -12.043 1.00 52.52 H new ATOM 0 HH21 ARG A 5 -1.950 2.705 -10.105 1.00 54.23 H new ATOM 0 HH22 ARG A 5 -2.660 2.208 -11.645 1.00 54.23 H new ATOM 94 N VAL A 6 2.707 -4.560 -8.562 1.00 51.11 N ATOM 95 CA VAL A 6 4.101 -4.653 -8.978 1.00 4.03 C ATOM 96 C VAL A 6 4.267 -5.637 -10.130 1.00 31.30 C ATOM 97 O VAL A 6 5.287 -5.637 -10.818 1.00 52.15 O ATOM 98 CB VAL A 6 5.007 -5.089 -7.811 1.00 10.25 C ATOM 99 CG1 VAL A 6 6.472 -4.905 -8.174 1.00 45.01 C ATOM 100 CG2 VAL A 6 4.661 -4.312 -6.549 1.00 74.22 C ATOM 0 H VAL A 6 2.533 -4.854 -7.601 1.00 51.11 H new ATOM 0 HA VAL A 6 4.399 -3.658 -9.308 1.00 4.03 H new ATOM 0 HB VAL A 6 4.836 -6.148 -7.618 1.00 10.25 H new ATOM 0 HG11 VAL A 6 7.096 -5.218 -7.337 1.00 45.01 H new ATOM 0 HG12 VAL A 6 6.709 -5.510 -9.050 1.00 45.01 H new ATOM 0 HG13 VAL A 6 6.663 -3.855 -8.396 1.00 45.01 H new ATOM 0 HG21 VAL A 6 5.311 -4.633 -5.735 1.00 74.22 H new ATOM 0 HG22 VAL A 6 4.802 -3.246 -6.728 1.00 74.22 H new ATOM 0 HG23 VAL A 6 3.622 -4.500 -6.279 1.00 74.22 H new ATOM 110 N ALA A 7 3.256 -6.476 -10.334 1.00 42.24 N ATOM 111 CA ALA A 7 3.288 -7.464 -11.405 1.00 64.22 C ATOM 112 C ALA A 7 3.663 -6.820 -12.736 1.00 32.22 C ATOM 113 O ALA A 7 4.159 -7.489 -13.642 1.00 63.30 O ATOM 114 CB ALA A 7 1.943 -8.166 -11.516 1.00 51.14 C ATOM 0 H ALA A 7 2.405 -6.491 -9.772 1.00 42.24 H new ATOM 0 HA ALA A 7 4.052 -8.203 -11.161 1.00 64.22 H new ATOM 0 HB1 ALA A 7 1.982 -8.901 -12.320 1.00 51.14 H new ATOM 0 HB2 ALA A 7 1.716 -8.668 -10.576 1.00 51.14 H new ATOM 0 HB3 ALA A 7 1.166 -7.432 -11.732 1.00 51.14 H new ATOM 120 N ARG A 8 3.421 -5.518 -12.846 1.00 70.14 N ATOM 121 CA ARG A 8 3.731 -4.784 -14.067 1.00 63.45 C ATOM 122 C ARG A 8 5.154 -5.080 -14.533 1.00 21.04 C ATOM 123 O ARG A 8 5.470 -4.957 -15.715 1.00 52.42 O ATOM 124 CB ARG A 8 3.559 -3.281 -13.842 1.00 72.23 C ATOM 125 CG ARG A 8 4.154 -2.789 -12.533 1.00 71.21 C ATOM 126 CD ARG A 8 5.079 -1.603 -12.753 1.00 4.21 C ATOM 127 NE ARG A 8 4.380 -0.464 -13.342 1.00 35.32 N ATOM 128 CZ ARG A 8 4.938 0.727 -13.524 1.00 54.30 C ATOM 129 NH1 ARG A 8 6.197 0.935 -13.165 1.00 50.03 N ATOM 130 NH2 ARG A 8 4.236 1.714 -14.067 1.00 13.04 N ATOM 0 H ARG A 8 3.011 -4.950 -12.105 1.00 70.14 H new ATOM 0 HA ARG A 8 3.038 -5.110 -14.842 1.00 63.45 H new ATOM 0 HB2 ARG A 8 4.025 -2.743 -14.668 1.00 72.23 H new ATOM 0 HB3 ARG A 8 2.497 -3.038 -13.862 1.00 72.23 H new ATOM 0 HG2 ARG A 8 3.352 -2.505 -11.852 1.00 71.21 H new ATOM 0 HG3 ARG A 8 4.706 -3.599 -12.056 1.00 71.21 H new ATOM 0 HD2 ARG A 8 5.519 -1.305 -11.801 1.00 4.21 H new ATOM 0 HD3 ARG A 8 5.901 -1.900 -13.405 1.00 4.21 H new ATOM 0 HE ARG A 8 3.410 -0.590 -13.629 1.00 35.32 H new ATOM 0 HH11 ARG A 8 6.740 0.179 -12.748 1.00 50.03 H new ATOM 0 HH12 ARG A 8 6.623 1.851 -13.306 1.00 50.03 H new ATOM 0 HH21 ARG A 8 3.267 1.558 -14.345 1.00 13.04 H new ATOM 0 HH22 ARG A 8 4.665 2.629 -14.206 1.00 13.04 H new ATOM 144 N GLY A 9 6.010 -5.471 -13.593 1.00 13.34 N ATOM 145 CA GLY A 9 7.389 -5.777 -13.926 1.00 14.15 C ATOM 146 C GLY A 9 7.505 -6.705 -15.118 1.00 54.25 C ATOM 147 O GLY A 9 8.305 -6.467 -16.023 1.00 3.43 O ATOM 0 H GLY A 9 5.773 -5.581 -12.607 1.00 13.34 H new ATOM 0 HA2 GLY A 9 7.923 -4.850 -14.138 1.00 14.15 H new ATOM 0 HA3 GLY A 9 7.875 -6.235 -13.064 1.00 14.15 H new ATOM 151 N TRP A 10 6.706 -7.765 -15.121 1.00 35.54 N ATOM 152 CA TRP A 10 6.724 -8.734 -16.211 1.00 53.32 C ATOM 153 C TRP A 10 5.325 -8.934 -16.785 1.00 3.21 C ATOM 154 O TRP A 10 4.664 -7.975 -17.182 1.00 20.41 O ATOM 155 CB TRP A 10 7.285 -10.071 -15.724 1.00 52.23 C ATOM 156 CG TRP A 10 6.748 -10.489 -14.389 1.00 20.20 C ATOM 157 CD1 TRP A 10 5.856 -11.494 -14.142 1.00 45.13 C ATOM 158 CD2 TRP A 10 7.068 -9.913 -13.118 1.00 55.40 C ATOM 159 NE1 TRP A 10 5.602 -11.577 -12.794 1.00 44.54 N ATOM 160 CE2 TRP A 10 6.334 -10.618 -12.144 1.00 72.02 C ATOM 161 CE3 TRP A 10 7.903 -8.871 -12.708 1.00 4.35 C ATOM 162 CZ2 TRP A 10 6.411 -10.313 -10.788 1.00 44.51 C ATOM 163 CZ3 TRP A 10 7.979 -8.569 -11.361 1.00 41.52 C ATOM 164 CH2 TRP A 10 7.238 -9.288 -10.414 1.00 54.44 C ATOM 0 H TRP A 10 6.037 -7.976 -14.381 1.00 35.54 H new ATOM 0 HA TRP A 10 7.368 -8.344 -17.000 1.00 53.32 H new ATOM 0 HB2 TRP A 10 7.054 -10.843 -16.458 1.00 52.23 H new ATOM 0 HB3 TRP A 10 8.371 -10.001 -15.665 1.00 52.23 H new ATOM 0 HD1 TRP A 10 5.415 -12.130 -14.896 1.00 45.13 H new ATOM 0 HE1 TRP A 10 4.971 -12.244 -12.350 1.00 44.54 H new ATOM 0 HE3 TRP A 10 8.479 -8.311 -13.430 1.00 4.35 H new ATOM 0 HZ2 TRP A 10 5.839 -10.865 -10.057 1.00 44.51 H new ATOM 0 HZ3 TRP A 10 8.621 -7.765 -11.033 1.00 41.52 H new ATOM 0 HH2 TRP A 10 7.321 -9.029 -9.369 1.00 54.44 H new ATOM 175 N GLY A 11 4.880 -10.186 -16.825 1.00 61.12 N ATOM 176 CA GLY A 11 3.562 -10.488 -17.352 1.00 61.31 C ATOM 177 C GLY A 11 2.750 -11.361 -16.416 1.00 72.24 C ATOM 178 O GLY A 11 2.512 -10.995 -15.265 1.00 74.14 O ATOM 0 H GLY A 11 5.408 -10.996 -16.502 1.00 61.12 H new ATOM 0 HA2 GLY A 11 3.025 -9.557 -17.534 1.00 61.31 H new ATOM 0 HA3 GLY A 11 3.665 -10.990 -18.314 1.00 61.31 H new ATOM 182 N ARG A 12 2.322 -12.518 -16.911 1.00 71.11 N ATOM 183 CA ARG A 12 1.529 -13.444 -16.112 1.00 32.32 C ATOM 184 C ARG A 12 2.176 -14.826 -16.079 1.00 11.21 C ATOM 185 O ARG A 12 2.073 -15.548 -15.087 1.00 60.22 O ATOM 186 CB ARG A 12 0.109 -13.548 -16.672 1.00 11.44 C ATOM 187 CG ARG A 12 0.051 -13.545 -18.190 1.00 42.34 C ATOM 188 CD ARG A 12 -1.259 -14.125 -18.699 1.00 70.03 C ATOM 189 NE ARG A 12 -2.397 -13.265 -18.385 1.00 71.40 N ATOM 190 CZ ARG A 12 -3.585 -13.376 -18.969 1.00 42.34 C ATOM 191 NH1 ARG A 12 -3.789 -14.304 -19.893 1.00 71.43 N ATOM 192 NH2 ARG A 12 -4.572 -12.556 -18.629 1.00 65.15 N ATOM 0 H ARG A 12 2.511 -12.836 -17.861 1.00 71.11 H new ATOM 0 HA ARG A 12 1.484 -13.058 -15.094 1.00 32.32 H new ATOM 0 HB2 ARG A 12 -0.352 -14.463 -16.301 1.00 11.44 H new ATOM 0 HB3 ARG A 12 -0.484 -12.716 -16.293 1.00 11.44 H new ATOM 0 HG2 ARG A 12 0.166 -12.525 -18.557 1.00 42.34 H new ATOM 0 HG3 ARG A 12 0.885 -14.123 -18.588 1.00 42.34 H new ATOM 0 HD2 ARG A 12 -1.198 -14.266 -19.778 1.00 70.03 H new ATOM 0 HD3 ARG A 12 -1.416 -15.109 -18.257 1.00 70.03 H new ATOM 0 HE ARG A 12 -2.273 -12.540 -17.679 1.00 71.40 H new ATOM 0 HH11 ARG A 12 -3.033 -14.935 -20.157 1.00 71.43 H new ATOM 0 HH12 ARG A 12 -4.702 -14.387 -20.340 1.00 71.43 H new ATOM 0 HH21 ARG A 12 -4.418 -11.840 -17.919 1.00 65.15 H new ATOM 0 HH22 ARG A 12 -5.484 -12.642 -19.078 1.00 65.15 H new ATOM 206 N LYS A 13 2.842 -15.187 -17.170 1.00 25.31 N ATOM 207 CA LYS A 13 3.507 -16.481 -17.267 1.00 64.32 C ATOM 208 C LYS A 13 4.368 -16.745 -16.036 1.00 0.33 C ATOM 209 O LYS A 13 4.617 -17.896 -15.676 1.00 1.03 O ATOM 210 CB LYS A 13 4.372 -16.540 -18.529 1.00 11.13 C ATOM 211 CG LYS A 13 5.014 -15.211 -18.888 1.00 71.24 C ATOM 212 CD LYS A 13 6.038 -15.369 -20.000 1.00 21.54 C ATOM 213 CE LYS A 13 5.491 -14.889 -21.335 1.00 34.21 C ATOM 214 NZ LYS A 13 5.584 -15.942 -22.384 1.00 34.44 N ATOM 0 H LYS A 13 2.936 -14.602 -18.000 1.00 25.31 H new ATOM 0 HA LYS A 13 2.739 -17.252 -17.323 1.00 64.32 H new ATOM 0 HB2 LYS A 13 5.154 -17.286 -18.389 1.00 11.13 H new ATOM 0 HB3 LYS A 13 3.758 -16.875 -19.365 1.00 11.13 H new ATOM 0 HG2 LYS A 13 4.243 -14.506 -19.199 1.00 71.24 H new ATOM 0 HG3 LYS A 13 5.495 -14.788 -18.006 1.00 71.24 H new ATOM 0 HD2 LYS A 13 6.937 -14.806 -19.751 1.00 21.54 H new ATOM 0 HD3 LYS A 13 6.330 -16.416 -20.081 1.00 21.54 H new ATOM 0 HE2 LYS A 13 4.450 -14.588 -21.214 1.00 34.21 H new ATOM 0 HE3 LYS A 13 6.043 -14.006 -21.657 1.00 34.21 H new ATOM 0 HZ1 LYS A 13 5.201 -15.575 -23.279 1.00 34.44 H new ATOM 0 HZ2 LYS A 13 6.579 -16.211 -22.518 1.00 34.44 H new ATOM 0 HZ3 LYS A 13 5.037 -16.775 -22.089 1.00 34.44 H new ATOM 228 N CYS A 14 4.818 -15.672 -15.394 1.00 32.43 N ATOM 229 CA CYS A 14 5.650 -15.788 -14.201 1.00 61.34 C ATOM 230 C CYS A 14 4.792 -15.998 -12.958 1.00 4.12 C ATOM 231 O CYS A 14 3.783 -15.325 -12.749 1.00 74.04 O ATOM 232 CB CYS A 14 6.515 -14.538 -14.035 1.00 21.15 C ATOM 233 SG CYS A 14 8.283 -14.880 -13.870 1.00 31.11 S ATOM 0 H CYS A 14 4.621 -14.713 -15.679 1.00 32.43 H new ATOM 0 HA CYS A 14 6.298 -16.656 -14.322 1.00 61.34 H new ATOM 0 HB2 CYS A 14 6.361 -13.886 -14.895 1.00 21.15 H new ATOM 0 HB3 CYS A 14 6.178 -13.990 -13.155 1.00 21.15 H new ATOM 0 HG CYS A 14 8.950 -13.767 -13.950 1.00 31.11 H new ATOM 239 N PRO A 15 5.201 -16.955 -12.111 1.00 41.42 N ATOM 240 CA PRO A 15 4.484 -17.276 -10.874 1.00 34.10 C ATOM 241 C PRO A 15 4.599 -16.168 -9.832 1.00 73.44 C ATOM 242 O PRO A 15 3.661 -15.915 -9.075 1.00 2.42 O ATOM 243 CB PRO A 15 5.179 -18.548 -10.381 1.00 54.21 C ATOM 244 CG PRO A 15 6.547 -18.483 -10.968 1.00 35.44 C ATOM 245 CD PRO A 15 6.396 -17.796 -12.296 1.00 54.32 C ATOM 0 HA PRO A 15 3.414 -17.396 -11.043 1.00 34.10 H new ATOM 0 HB2 PRO A 15 5.216 -18.582 -9.292 1.00 54.21 H new ATOM 0 HB3 PRO A 15 4.649 -19.442 -10.710 1.00 54.21 H new ATOM 0 HG2 PRO A 15 7.225 -17.930 -10.318 1.00 35.44 H new ATOM 0 HG3 PRO A 15 6.967 -19.481 -11.091 1.00 35.44 H new ATOM 0 HD2 PRO A 15 7.274 -17.198 -12.541 1.00 54.32 H new ATOM 0 HD3 PRO A 15 6.262 -18.513 -13.106 1.00 54.32 H new ATOM 253 N LEU A 16 5.753 -15.511 -9.800 1.00 33.12 N ATOM 254 CA LEU A 16 5.990 -14.429 -8.851 1.00 3.03 C ATOM 255 C LEU A 16 4.710 -13.643 -8.590 1.00 15.25 C ATOM 256 O LEU A 16 4.278 -13.501 -7.445 1.00 61.21 O ATOM 257 CB LEU A 16 7.079 -13.492 -9.377 1.00 71.23 C ATOM 258 CG LEU A 16 8.012 -14.077 -10.439 1.00 14.33 C ATOM 259 CD1 LEU A 16 8.911 -12.994 -11.014 1.00 1.44 C ATOM 260 CD2 LEU A 16 8.844 -15.208 -9.853 1.00 34.13 C ATOM 0 H LEU A 16 6.539 -15.708 -10.420 1.00 33.12 H new ATOM 0 HA LEU A 16 6.321 -14.870 -7.911 1.00 3.03 H new ATOM 0 HB2 LEU A 16 6.599 -12.606 -9.792 1.00 71.23 H new ATOM 0 HB3 LEU A 16 7.684 -13.161 -8.533 1.00 71.23 H new ATOM 0 HG LEU A 16 7.403 -14.482 -11.247 1.00 14.33 H new ATOM 0 HD11 LEU A 16 9.568 -13.428 -11.768 1.00 1.44 H new ATOM 0 HD12 LEU A 16 8.298 -12.217 -11.471 1.00 1.44 H new ATOM 0 HD13 LEU A 16 9.513 -12.559 -10.216 1.00 1.44 H new ATOM 0 HD21 LEU A 16 9.502 -15.612 -10.622 1.00 34.13 H new ATOM 0 HD22 LEU A 16 9.444 -14.828 -9.026 1.00 34.13 H new ATOM 0 HD23 LEU A 16 8.183 -15.995 -9.490 1.00 34.13 H new ATOM 272 N PHE A 17 4.105 -13.135 -9.658 1.00 53.03 N ATOM 273 CA PHE A 17 2.872 -12.364 -9.545 1.00 61.00 C ATOM 274 C PHE A 17 1.809 -12.894 -10.503 1.00 44.33 C ATOM 275 O PHE A 17 0.818 -12.221 -10.782 1.00 12.34 O ATOM 276 CB PHE A 17 3.142 -10.885 -9.832 1.00 22.53 C ATOM 277 CG PHE A 17 3.678 -10.133 -8.647 1.00 74.21 C ATOM 278 CD1 PHE A 17 3.047 -8.985 -8.196 1.00 40.23 C ATOM 279 CD2 PHE A 17 4.812 -10.574 -7.985 1.00 31.23 C ATOM 280 CE1 PHE A 17 3.537 -8.290 -7.106 1.00 71.32 C ATOM 281 CE2 PHE A 17 5.306 -9.884 -6.894 1.00 20.21 C ATOM 282 CZ PHE A 17 4.669 -8.740 -6.455 1.00 34.21 C ATOM 0 H PHE A 17 4.448 -13.243 -10.612 1.00 53.03 H new ATOM 0 HA PHE A 17 2.501 -12.467 -8.525 1.00 61.00 H new ATOM 0 HB2 PHE A 17 3.853 -10.807 -10.654 1.00 22.53 H new ATOM 0 HB3 PHE A 17 2.217 -10.413 -10.164 1.00 22.53 H new ATOM 0 HD1 PHE A 17 2.162 -8.629 -8.702 1.00 40.23 H new ATOM 0 HD2 PHE A 17 5.316 -11.467 -8.325 1.00 31.23 H new ATOM 0 HE1 PHE A 17 3.035 -7.397 -6.764 1.00 71.32 H new ATOM 0 HE2 PHE A 17 6.190 -10.239 -6.385 1.00 20.21 H new ATOM 0 HZ PHE A 17 5.055 -8.198 -5.604 1.00 34.21 H new ATOM 292 N GLY A 18 2.025 -14.106 -11.006 1.00 1.32 N ATOM 293 CA GLY A 18 1.079 -14.706 -11.928 1.00 13.31 C ATOM 294 C GLY A 18 -0.226 -15.084 -11.255 1.00 62.41 C ATOM 295 O GLY A 18 -0.518 -14.626 -10.151 1.00 12.02 O ATOM 0 H GLY A 18 2.838 -14.683 -10.791 1.00 1.32 H new ATOM 0 HA2 GLY A 18 0.876 -14.009 -12.741 1.00 13.31 H new ATOM 0 HA3 GLY A 18 1.525 -15.595 -12.374 1.00 13.31 H new