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= -0.574 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.152 -6.478 -5.642 1.00 42.12 N ATOM 60 CA SER A 4 0.069 -7.259 -6.871 1.00 33.03 C ATOM 61 C SER A 4 0.261 -6.369 -8.095 1.00 11.34 C ATOM 62 O SER A 4 0.689 -6.832 -9.152 1.00 23.03 O ATOM 63 CB SER A 4 -1.281 -7.975 -6.954 1.00 24.42 C ATOM 64 OG SER A 4 -1.350 -9.043 -6.024 1.00 5.50 O ATOM 0 HA SER A 4 0.867 -8.002 -6.855 1.00 33.03 H new ATOM 0 HB2 SER A 4 -2.085 -7.266 -6.758 1.00 24.42 H new ATOM 0 HB3 SER A 4 -1.432 -8.357 -7.964 1.00 24.42 H new ATOM 0 HG SER A 4 -2.223 -9.483 -6.096 1.00 5.50 H new ATOM 70 N ARG A 5 -0.059 -5.088 -7.943 1.00 13.22 N ATOM 71 CA ARG A 5 0.076 -4.132 -9.035 1.00 44.31 C ATOM 72 C ARG A 5 1.491 -4.156 -9.606 1.00 60.24 C ATOM 73 O ARG A 5 1.704 -3.843 -10.778 1.00 4.03 O ATOM 74 CB ARG A 5 -0.266 -2.721 -8.552 1.00 23.11 C ATOM 75 CG ARG A 5 -1.757 -2.428 -8.535 1.00 20.11 C ATOM 76 CD ARG A 5 -2.211 -1.775 -9.831 1.00 11.53 C ATOM 77 NE ARG A 5 -2.753 -0.437 -9.608 1.00 40.34 N ATOM 78 CZ ARG A 5 -3.974 -0.207 -9.138 1.00 61.01 C ATOM 79 NH1 ARG A 5 -4.775 -1.221 -8.842 1.00 13.23 N ATOM 80 NH2 ARG A 5 -4.395 1.039 -8.963 1.00 32.01 N ATOM 0 H ARG A 5 -0.414 -4.688 -7.074 1.00 13.22 H new ATOM 0 HA ARG A 5 -0.621 -4.418 -9.823 1.00 44.31 H new ATOM 0 HB2 ARG A 5 0.134 -2.583 -7.548 1.00 23.11 H new ATOM 0 HB3 ARG A 5 0.231 -1.995 -9.196 1.00 23.11 H new ATOM 0 HG2 ARG A 5 -2.309 -3.355 -8.380 1.00 20.11 H new ATOM 0 HG3 ARG A 5 -1.991 -1.774 -7.695 1.00 20.11 H new ATOM 0 HD2 ARG A 5 -1.369 -1.715 -10.521 1.00 11.53 H new ATOM 0 HD3 ARG A 5 -2.969 -2.399 -10.305 1.00 11.53 H new ATOM 0 HE ARG A 5 -2.161 0.365 -9.825 1.00 40.34 H new ATOM 0 HH11 ARG A 5 -4.454 -2.180 -8.975 1.00 13.23 H new ATOM 0 HH12 ARG A 5 -5.712 -1.042 -8.481 1.00 13.23 H new ATOM 0 HH21 ARG A 5 -3.781 1.821 -9.189 1.00 32.01 H new ATOM 0 HH22 ARG A 5 -5.333 1.215 -8.602 1.00 32.01 H new ATOM 94 N VAL A 6 2.455 -4.530 -8.771 1.00 31.02 N ATOM 95 CA VAL A 6 3.849 -4.596 -9.192 1.00 61.03 C ATOM 96 C VAL A 6 4.036 -5.608 -10.317 1.00 30.54 C ATOM 97 O VAL A 6 5.049 -5.595 -11.015 1.00 72.44 O ATOM 98 CB VAL A 6 4.773 -4.972 -8.019 1.00 20.23 C ATOM 99 CG1 VAL A 6 6.231 -4.759 -8.397 1.00 72.41 C ATOM 100 CG2 VAL A 6 4.413 -4.168 -6.779 1.00 33.24 C ATOM 0 H VAL A 6 2.296 -4.792 -7.798 1.00 31.02 H new ATOM 0 HA VAL A 6 4.118 -3.603 -9.552 1.00 61.03 H new ATOM 0 HB VAL A 6 4.632 -6.029 -7.793 1.00 20.23 H new ATOM 0 HG11 VAL A 6 6.868 -5.030 -7.555 1.00 72.41 H new ATOM 0 HG12 VAL A 6 6.479 -5.383 -9.256 1.00 72.41 H new ATOM 0 HG13 VAL A 6 6.392 -3.711 -8.651 1.00 72.41 H new ATOM 0 HG21 VAL A 6 5.076 -4.446 -5.960 1.00 33.24 H new ATOM 0 HG22 VAL A 6 4.524 -3.104 -6.990 1.00 33.24 H new ATOM 0 HG23 VAL A 6 3.381 -4.376 -6.497 1.00 33.24 H new ATOM 110 N ALA A 7 3.052 -6.485 -10.486 1.00 35.13 N ATOM 111 CA ALA A 7 3.106 -7.504 -11.527 1.00 50.51 C ATOM 112 C ALA A 7 3.449 -6.888 -12.879 1.00 62.14 C ATOM 113 O ALA A 7 3.961 -7.568 -13.769 1.00 53.34 O ATOM 114 CB ALA A 7 1.782 -8.250 -11.605 1.00 43.33 C ATOM 0 H ALA A 7 2.207 -6.510 -9.915 1.00 35.13 H new ATOM 0 HA ALA A 7 3.894 -8.212 -11.269 1.00 50.51 H new ATOM 0 HB1 ALA A 7 1.837 -9.008 -12.387 1.00 43.33 H new ATOM 0 HB2 ALA A 7 1.578 -8.730 -10.648 1.00 43.33 H new ATOM 0 HB3 ALA A 7 0.982 -7.547 -11.837 1.00 43.33 H new ATOM 120 N ARG A 8 3.164 -5.598 -13.027 1.00 31.41 N ATOM 121 CA ARG A 8 3.441 -4.892 -14.272 1.00 32.21 C ATOM 122 C ARG A 8 4.869 -5.155 -14.740 1.00 22.10 C ATOM 123 O ARG A 8 5.172 -5.057 -15.928 1.00 71.13 O ATOM 124 CB ARG A 8 3.221 -3.389 -14.090 1.00 73.35 C ATOM 125 CG ARG A 8 3.811 -2.838 -12.803 1.00 24.31 C ATOM 126 CD ARG A 8 4.701 -1.634 -13.069 1.00 15.43 C ATOM 127 NE ARG A 8 5.427 -1.215 -11.873 1.00 63.40 N ATOM 128 CZ ARG A 8 6.480 -1.864 -11.388 1.00 61.43 C ATOM 129 NH1 ARG A 8 6.927 -2.956 -11.994 1.00 51.22 N ATOM 130 NH2 ARG A 8 7.089 -1.422 -10.295 1.00 55.44 N ATOM 0 H ARG A 8 2.741 -5.021 -12.300 1.00 31.41 H new ATOM 0 HA ARG A 8 2.754 -5.264 -15.032 1.00 32.21 H new ATOM 0 HB2 ARG A 8 3.661 -2.861 -14.936 1.00 73.35 H new ATOM 0 HB3 ARG A 8 2.151 -3.183 -14.107 1.00 73.35 H new ATOM 0 HG2 ARG A 8 3.006 -2.554 -12.125 1.00 24.31 H new ATOM 0 HG3 ARG A 8 4.389 -3.616 -12.304 1.00 24.31 H new ATOM 0 HD2 ARG A 8 5.412 -1.876 -13.858 1.00 15.43 H new ATOM 0 HD3 ARG A 8 4.092 -0.806 -13.432 1.00 15.43 H new ATOM 0 HE ARG A 8 5.108 -0.379 -11.384 1.00 63.40 H new ATOM 0 HH11 ARG A 8 6.462 -3.299 -12.834 1.00 51.22 H new ATOM 0 HH12 ARG A 8 7.736 -3.452 -11.620 1.00 51.22 H new ATOM 0 HH21 ARG A 8 6.749 -0.583 -9.826 1.00 55.44 H new ATOM 0 HH22 ARG A 8 7.897 -1.922 -9.924 1.00 55.44 H new ATOM 144 N GLY A 9 5.744 -5.489 -13.796 1.00 30.21 N ATOM 145 CA GLY A 9 7.130 -5.760 -14.131 1.00 73.21 C ATOM 146 C GLY A 9 7.267 -6.719 -15.297 1.00 24.00 C ATOM 147 O GLY A 9 8.054 -6.483 -16.214 1.00 3.33 O ATOM 0 H GLY A 9 5.518 -5.577 -12.805 1.00 30.21 H new ATOM 0 HA2 GLY A 9 7.632 -4.823 -14.374 1.00 73.21 H new ATOM 0 HA3 GLY A 9 7.636 -6.177 -13.260 1.00 73.21 H new ATOM 151 N TRP A 10 6.502 -7.804 -15.262 1.00 3.12 N ATOM 152 CA TRP A 10 6.544 -8.803 -16.324 1.00 21.14 C ATOM 153 C TRP A 10 5.149 -9.065 -16.880 1.00 51.42 C ATOM 154 O TRP A 10 4.454 -8.140 -17.300 1.00 5.10 O ATOM 155 CB TRP A 10 7.151 -10.106 -15.802 1.00 21.52 C ATOM 156 CG TRP A 10 6.637 -10.502 -14.450 1.00 44.25 C ATOM 157 CD1 TRP A 10 5.780 -11.526 -14.167 1.00 72.21 C ATOM 158 CD2 TRP A 10 6.948 -9.878 -13.200 1.00 33.03 C ATOM 159 NE1 TRP A 10 5.538 -11.577 -12.815 1.00 42.34 N ATOM 160 CE2 TRP A 10 6.244 -10.577 -12.200 1.00 15.14 C ATOM 161 CE3 TRP A 10 7.753 -8.799 -12.827 1.00 2.32 C ATOM 162 CZ2 TRP A 10 6.321 -10.229 -10.854 1.00 23.03 C ATOM 163 CZ3 TRP A 10 7.829 -8.455 -11.491 1.00 10.44 C ATOM 164 CH2 TRP A 10 7.117 -9.168 -10.517 1.00 63.11 C ATOM 0 H TRP A 10 5.845 -8.015 -14.510 1.00 3.12 H new ATOM 0 HA TRP A 10 7.169 -8.416 -17.129 1.00 21.14 H new ATOM 0 HB2 TRP A 10 6.940 -10.906 -16.511 1.00 21.52 H new ATOM 0 HB3 TRP A 10 8.235 -10.000 -15.754 1.00 21.52 H new ATOM 0 HD1 TRP A 10 5.355 -12.198 -14.898 1.00 72.21 H new ATOM 0 HE1 TRP A 10 4.932 -12.250 -12.346 1.00 42.34 H new ATOM 0 HE3 TRP A 10 8.306 -8.243 -13.570 1.00 2.32 H new ATOM 0 HZ2 TRP A 10 5.772 -10.777 -10.103 1.00 23.03 H new ATOM 0 HZ3 TRP A 10 8.448 -7.622 -11.192 1.00 10.44 H new ATOM 0 HH2 TRP A 10 7.198 -8.875 -9.481 1.00 63.11 H new ATOM 175 N GLY A 11 4.744 -10.331 -16.880 1.00 60.14 N ATOM 176 CA GLY A 11 3.433 -10.691 -17.388 1.00 12.31 C ATOM 177 C GLY A 11 2.656 -11.562 -16.421 1.00 52.10 C ATOM 178 O GLY A 11 2.414 -11.171 -15.279 1.00 41.51 O ATOM 0 H GLY A 11 5.300 -11.114 -16.537 1.00 60.14 H new ATOM 0 HA2 GLY A 11 2.864 -9.784 -17.593 1.00 12.31 H new ATOM 0 HA3 GLY A 11 3.546 -11.217 -18.336 1.00 12.31 H new ATOM 182 N ARG A 12 2.262 -12.746 -16.879 1.00 11.30 N ATOM 183 CA ARG A 12 1.505 -13.673 -16.047 1.00 71.32 C ATOM 184 C ARG A 12 2.197 -15.032 -15.979 1.00 41.50 C ATOM 185 O ARG A 12 2.122 -15.729 -14.967 1.00 41.12 O ATOM 186 CB ARG A 12 0.085 -13.839 -16.593 1.00 24.20 C ATOM 187 CG ARG A 12 0.017 -13.873 -18.111 1.00 14.40 C ATOM 188 CD ARG A 12 -0.215 -12.485 -18.689 1.00 32.22 C ATOM 189 NE ARG A 12 -1.628 -12.116 -18.675 1.00 10.53 N ATOM 190 CZ ARG A 12 -2.102 -11.003 -19.224 1.00 51.12 C ATOM 191 NH1 ARG A 12 -1.280 -10.156 -19.828 1.00 53.25 N ATOM 192 NH2 ARG A 12 -3.401 -10.736 -19.170 1.00 62.14 N ATOM 0 H ARG A 12 2.455 -13.086 -17.821 1.00 11.30 H new ATOM 0 HA ARG A 12 1.454 -13.259 -15.040 1.00 71.32 H new ATOM 0 HB2 ARG A 12 -0.342 -14.761 -16.198 1.00 24.20 H new ATOM 0 HB3 ARG A 12 -0.534 -13.019 -16.228 1.00 24.20 H new ATOM 0 HG2 ARG A 12 0.945 -14.284 -18.509 1.00 14.40 H new ATOM 0 HG3 ARG A 12 -0.787 -14.539 -18.426 1.00 14.40 H new ATOM 0 HD2 ARG A 12 0.356 -11.754 -18.117 1.00 32.22 H new ATOM 0 HD3 ARG A 12 0.158 -12.451 -19.712 1.00 32.22 H new ATOM 0 HE ARG A 12 -2.287 -12.747 -18.219 1.00 10.53 H new ATOM 0 HH11 ARG A 12 -0.281 -10.358 -19.872 1.00 53.25 H new ATOM 0 HH12 ARG A 12 -1.646 -9.302 -20.249 1.00 53.25 H new ATOM 0 HH21 ARG A 12 -4.036 -11.386 -18.707 1.00 62.14 H new ATOM 0 HH22 ARG A 12 -3.764 -9.881 -19.592 1.00 62.14 H new ATOM 206 N LYS A 13 2.871 -15.401 -17.063 1.00 34.51 N ATOM 207 CA LYS A 13 3.577 -16.675 -17.128 1.00 22.34 C ATOM 208 C LYS A 13 4.453 -16.875 -15.895 1.00 3.41 C ATOM 209 O LYS A 13 4.743 -18.006 -15.504 1.00 32.10 O ATOM 210 CB LYS A 13 4.436 -16.742 -18.393 1.00 33.23 C ATOM 211 CG LYS A 13 5.035 -15.405 -18.792 1.00 61.04 C ATOM 212 CD LYS A 13 6.056 -15.562 -19.907 1.00 31.31 C ATOM 213 CE LYS A 13 5.471 -15.176 -21.257 1.00 4.22 C ATOM 214 NZ LYS A 13 5.523 -16.304 -22.227 1.00 64.04 N ATOM 0 H LYS A 13 2.943 -14.835 -17.909 1.00 34.51 H new ATOM 0 HA LYS A 13 2.834 -17.472 -17.158 1.00 22.34 H new ATOM 0 HB2 LYS A 13 5.241 -17.460 -18.238 1.00 33.23 H new ATOM 0 HB3 LYS A 13 3.828 -17.118 -19.216 1.00 33.23 H new ATOM 0 HG2 LYS A 13 4.241 -14.732 -19.116 1.00 61.04 H new ATOM 0 HG3 LYS A 13 5.509 -14.945 -17.925 1.00 61.04 H new ATOM 0 HD2 LYS A 13 6.926 -14.940 -19.695 1.00 31.31 H new ATOM 0 HD3 LYS A 13 6.403 -16.595 -19.941 1.00 31.31 H new ATOM 0 HE2 LYS A 13 4.437 -14.856 -21.127 1.00 4.22 H new ATOM 0 HE3 LYS A 13 6.019 -14.325 -21.660 1.00 4.22 H new ATOM 0 HZ1 LYS A 13 5.115 -16.001 -23.134 1.00 64.04 H new ATOM 0 HZ2 LYS A 13 6.512 -16.593 -22.371 1.00 64.04 H new ATOM 0 HZ3 LYS A 13 4.979 -17.108 -21.854 1.00 64.04 H new ATOM 228 N CYS A 14 4.871 -15.770 -15.287 1.00 12.03 N ATOM 229 CA CYS A 14 5.714 -15.824 -14.097 1.00 54.14 C ATOM 230 C CYS A 14 4.870 -16.023 -12.842 1.00 64.32 C ATOM 231 O CYS A 14 3.841 -15.377 -12.647 1.00 1.32 O ATOM 232 CB CYS A 14 6.539 -14.543 -13.974 1.00 3.45 C ATOM 233 SG CYS A 14 8.318 -14.824 -13.810 1.00 50.42 S ATOM 0 H CYS A 14 4.640 -14.826 -15.598 1.00 12.03 H new ATOM 0 HA CYS A 14 6.389 -16.674 -14.197 1.00 54.14 H new ATOM 0 HB2 CYS A 14 6.359 -13.922 -14.852 1.00 3.45 H new ATOM 0 HB3 CYS A 14 6.190 -13.980 -13.108 1.00 3.45 H new ATOM 0 HG CYS A 14 8.949 -13.693 -13.927 1.00 50.42 H new ATOM 239 N PRO A 15 5.314 -16.941 -11.971 1.00 23.05 N ATOM 240 CA PRO A 15 4.615 -17.248 -10.719 1.00 73.14 C ATOM 241 C PRO A 15 4.701 -16.107 -9.712 1.00 11.21 C ATOM 242 O PRO A 15 3.760 -15.860 -8.956 1.00 24.13 O ATOM 243 CB PRO A 15 5.353 -18.482 -10.194 1.00 75.01 C ATOM 244 CG PRO A 15 6.714 -18.392 -10.792 1.00 23.14 C ATOM 245 CD PRO A 15 6.534 -17.749 -12.139 1.00 34.31 C ATOM 0 HA PRO A 15 3.548 -17.407 -10.876 1.00 73.14 H new ATOM 0 HB2 PRO A 15 5.398 -18.483 -9.105 1.00 75.01 H new ATOM 0 HB3 PRO A 15 4.849 -19.401 -10.493 1.00 75.01 H new ATOM 0 HG2 PRO A 15 7.378 -17.800 -10.163 1.00 23.14 H new ATOM 0 HG3 PRO A 15 7.164 -19.380 -10.888 1.00 23.14 H new ATOM 0 HD2 PRO A 15 7.391 -17.131 -12.407 1.00 34.31 H new ATOM 0 HD3 PRO A 15 6.418 -18.493 -12.927 1.00 34.31 H new ATOM 253 N LEU A 16 5.834 -15.413 -9.707 1.00 13.04 N ATOM 254 CA LEU A 16 6.043 -14.296 -8.792 1.00 34.14 C ATOM 255 C LEU A 16 4.739 -13.544 -8.544 1.00 41.32 C ATOM 256 O LEU A 16 4.311 -13.382 -7.401 1.00 52.33 O ATOM 257 CB LEU A 16 7.097 -13.341 -9.353 1.00 63.25 C ATOM 258 CG LEU A 16 8.043 -13.928 -10.402 1.00 2.30 C ATOM 259 CD1 LEU A 16 8.904 -12.834 -11.015 1.00 63.42 C ATOM 260 CD2 LEU A 16 8.914 -15.013 -9.787 1.00 24.24 C ATOM 0 H LEU A 16 6.622 -15.604 -10.326 1.00 13.04 H new ATOM 0 HA LEU A 16 6.396 -14.698 -7.842 1.00 34.14 H new ATOM 0 HB2 LEU A 16 6.586 -12.485 -9.792 1.00 63.25 H new ATOM 0 HB3 LEU A 16 7.695 -12.964 -8.524 1.00 63.25 H new ATOM 0 HG LEU A 16 7.444 -14.377 -11.194 1.00 2.30 H new ATOM 0 HD11 LEU A 16 9.571 -13.270 -11.759 1.00 63.42 H new ATOM 0 HD12 LEU A 16 8.264 -12.092 -11.492 1.00 63.42 H new ATOM 0 HD13 LEU A 16 9.495 -12.356 -10.234 1.00 63.42 H new ATOM 0 HD21 LEU A 16 9.581 -15.419 -10.548 1.00 24.24 H new ATOM 0 HD22 LEU A 16 9.505 -14.589 -8.976 1.00 24.24 H new ATOM 0 HD23 LEU A 16 8.281 -15.810 -9.396 1.00 24.24 H new ATOM 272 N PHE A 17 4.111 -13.088 -9.623 1.00 44.51 N ATOM 273 CA PHE A 17 2.855 -12.353 -9.524 1.00 25.15 C ATOM 274 C PHE A 17 1.805 -12.944 -10.459 1.00 55.30 C ATOM 275 O PHE A 17 0.790 -12.311 -10.749 1.00 20.10 O ATOM 276 CB PHE A 17 3.076 -10.876 -9.854 1.00 45.33 C ATOM 277 CG PHE A 17 3.595 -10.073 -8.695 1.00 55.13 C ATOM 278 CD1 PHE A 17 2.928 -8.935 -8.271 1.00 44.51 C ATOM 279 CD2 PHE A 17 4.748 -10.457 -8.030 1.00 41.44 C ATOM 280 CE1 PHE A 17 3.402 -8.194 -7.205 1.00 2.33 C ATOM 281 CE2 PHE A 17 5.226 -9.720 -6.963 1.00 63.12 C ATOM 282 CZ PHE A 17 4.553 -8.587 -6.551 1.00 4.44 C ATOM 0 H PHE A 17 4.451 -13.215 -10.576 1.00 44.51 H new ATOM 0 HA PHE A 17 2.493 -12.438 -8.499 1.00 25.15 H new ATOM 0 HB2 PHE A 17 3.779 -10.799 -10.683 1.00 45.33 H new ATOM 0 HB3 PHE A 17 2.135 -10.443 -10.193 1.00 45.33 H new ATOM 0 HD1 PHE A 17 2.027 -8.623 -8.779 1.00 44.51 H new ATOM 0 HD2 PHE A 17 5.279 -11.342 -8.349 1.00 41.44 H new ATOM 0 HE1 PHE A 17 2.873 -7.309 -6.884 1.00 2.33 H new ATOM 0 HE2 PHE A 17 6.125 -10.030 -6.452 1.00 63.12 H new ATOM 0 HZ PHE A 17 4.926 -8.009 -5.719 1.00 4.44 H new ATOM 292 N GLY A 18 2.056 -14.162 -10.929 1.00 4.21 N ATOM 293 CA GLY A 18 1.124 -14.818 -11.827 1.00 43.21 C ATOM 294 C GLY A 18 -0.273 -14.911 -11.246 1.00 43.22 C ATOM 295 O GLY A 18 -0.789 -16.006 -11.026 1.00 61.31 O ATOM 0 H GLY A 18 2.889 -14.706 -10.704 1.00 4.21 H new ATOM 0 HA2 GLY A 18 1.087 -14.272 -12.769 1.00 43.21 H new ATOM 0 HA3 GLY A 18 1.487 -15.820 -12.054 1.00 43.21 H new