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= -0.565 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.316 -6.325 -5.751 1.00 4.15 N ATOM 60 CA SER A 4 0.227 -7.103 -6.981 1.00 13.05 C ATOM 61 C SER A 4 0.472 -6.221 -8.201 1.00 2.43 C ATOM 62 O SER A 4 0.901 -6.700 -9.251 1.00 14.33 O ATOM 63 CB SER A 4 -1.146 -7.771 -7.088 1.00 4.33 C ATOM 64 OG SER A 4 -1.273 -8.828 -6.153 1.00 3.14 O ATOM 0 HA SER A 4 0.997 -7.873 -6.951 1.00 13.05 H new ATOM 0 HB2 SER A 4 -1.928 -7.032 -6.914 1.00 4.33 H new ATOM 0 HB3 SER A 4 -1.289 -8.155 -8.098 1.00 4.33 H new ATOM 0 HG SER A 4 -2.159 -9.237 -6.240 1.00 3.14 H new ATOM 70 N ARG A 5 0.197 -4.929 -8.054 1.00 5.44 N ATOM 71 CA ARG A 5 0.387 -3.978 -9.143 1.00 72.40 C ATOM 72 C ARG A 5 1.810 -4.052 -9.687 1.00 63.14 C ATOM 73 O ARG A 5 2.058 -3.739 -10.852 1.00 11.20 O ATOM 74 CB ARG A 5 0.085 -2.557 -8.666 1.00 54.43 C ATOM 75 CG ARG A 5 -0.664 -1.718 -9.689 1.00 14.33 C ATOM 76 CD ARG A 5 -1.734 -0.860 -9.030 1.00 24.10 C ATOM 77 NE ARG A 5 -2.224 0.185 -9.924 1.00 13.31 N ATOM 78 CZ ARG A 5 -3.145 1.078 -9.576 1.00 25.24 C ATOM 79 NH1 ARG A 5 -3.671 1.052 -8.359 1.00 3.11 N ATOM 80 NH2 ARG A 5 -3.540 1.999 -10.445 1.00 62.21 N ATOM 0 H ARG A 5 -0.158 -4.517 -7.191 1.00 5.44 H new ATOM 0 HA ARG A 5 -0.304 -4.239 -9.945 1.00 72.40 H new ATOM 0 HB2 ARG A 5 -0.503 -2.608 -7.749 1.00 54.43 H new ATOM 0 HB3 ARG A 5 1.022 -2.060 -8.417 1.00 54.43 H new ATOM 0 HG2 ARG A 5 0.040 -1.078 -10.222 1.00 14.33 H new ATOM 0 HG3 ARG A 5 -1.125 -2.371 -10.430 1.00 14.33 H new ATOM 0 HD2 ARG A 5 -2.566 -1.492 -8.721 1.00 24.10 H new ATOM 0 HD3 ARG A 5 -1.328 -0.404 -8.127 1.00 24.10 H new ATOM 0 HE ARG A 5 -1.839 0.232 -10.867 1.00 13.31 H new ATOM 0 HH11 ARG A 5 -3.369 0.346 -7.688 1.00 3.11 H new ATOM 0 HH12 ARG A 5 -4.378 1.738 -8.094 1.00 3.11 H new ATOM 0 HH21 ARG A 5 -3.137 2.023 -11.382 1.00 62.21 H new ATOM 0 HH22 ARG A 5 -4.247 2.684 -10.177 1.00 62.21 H new ATOM 94 N VAL A 6 2.743 -4.468 -8.837 1.00 1.15 N ATOM 95 CA VAL A 6 4.142 -4.583 -9.232 1.00 32.41 C ATOM 96 C VAL A 6 4.314 -5.604 -10.351 1.00 50.13 C ATOM 97 O VAL A 6 5.342 -5.632 -11.027 1.00 3.13 O ATOM 98 CB VAL A 6 5.030 -4.989 -8.041 1.00 30.52 C ATOM 99 CG1 VAL A 6 6.501 -4.827 -8.392 1.00 21.41 C ATOM 100 CG2 VAL A 6 4.674 -4.172 -6.808 1.00 42.13 C ATOM 0 H VAL A 6 2.555 -4.731 -7.870 1.00 1.15 H new ATOM 0 HA VAL A 6 4.452 -3.601 -9.589 1.00 32.41 H new ATOM 0 HB VAL A 6 4.849 -6.040 -7.817 1.00 30.52 H new ATOM 0 HG11 VAL A 6 7.113 -5.119 -7.538 1.00 21.41 H new ATOM 0 HG12 VAL A 6 6.743 -5.460 -9.245 1.00 21.41 H new ATOM 0 HG13 VAL A 6 6.702 -3.786 -8.644 1.00 21.41 H new ATOM 0 HG21 VAL A 6 5.311 -4.472 -5.976 1.00 42.13 H new ATOM 0 HG22 VAL A 6 4.825 -3.113 -7.017 1.00 42.13 H new ATOM 0 HG23 VAL A 6 3.630 -4.345 -6.546 1.00 42.13 H new ATOM 110 N ALA A 7 3.300 -6.441 -10.543 1.00 14.13 N ATOM 111 CA ALA A 7 3.337 -7.462 -11.582 1.00 44.02 C ATOM 112 C ALA A 7 3.732 -6.862 -12.927 1.00 42.43 C ATOM 113 O ALA A 7 4.234 -7.562 -13.807 1.00 5.34 O ATOM 114 CB ALA A 7 1.988 -8.158 -11.688 1.00 44.41 C ATOM 0 H ALA A 7 2.442 -6.432 -9.992 1.00 14.13 H new ATOM 0 HA ALA A 7 4.092 -8.198 -11.306 1.00 44.02 H new ATOM 0 HB1 ALA A 7 2.031 -8.918 -12.468 1.00 44.41 H new ATOM 0 HB2 ALA A 7 1.746 -8.629 -10.735 1.00 44.41 H new ATOM 0 HB3 ALA A 7 1.219 -7.426 -11.936 1.00 44.41 H new ATOM 120 N ARG A 8 3.501 -5.562 -13.081 1.00 2.15 N ATOM 121 CA ARG A 8 3.831 -4.868 -14.320 1.00 22.24 C ATOM 122 C ARG A 8 5.258 -5.187 -14.758 1.00 34.00 C ATOM 123 O ARG A 8 5.588 -5.102 -15.940 1.00 24.02 O ATOM 124 CB ARG A 8 3.666 -3.358 -14.143 1.00 3.41 C ATOM 125 CG ARG A 8 4.250 -2.829 -12.843 1.00 21.11 C ATOM 126 CD ARG A 8 5.187 -1.657 -13.089 1.00 13.32 C ATOM 127 NE ARG A 8 4.458 -0.408 -13.296 1.00 60.10 N ATOM 128 CZ ARG A 8 3.920 0.301 -12.310 1.00 40.11 C ATOM 129 NH1 ARG A 8 4.029 -0.113 -11.055 1.00 51.13 N ATOM 130 NH2 ARG A 8 3.272 1.427 -12.578 1.00 51.55 N ATOM 0 H ARG A 8 3.086 -4.968 -12.363 1.00 2.15 H new ATOM 0 HA ARG A 8 3.146 -5.213 -15.094 1.00 22.24 H new ATOM 0 HB2 ARG A 8 4.144 -2.848 -14.980 1.00 3.41 H new ATOM 0 HB3 ARG A 8 2.605 -3.110 -14.182 1.00 3.41 H new ATOM 0 HG2 ARG A 8 3.443 -2.518 -12.180 1.00 21.11 H new ATOM 0 HG3 ARG A 8 4.790 -3.627 -12.334 1.00 21.11 H new ATOM 0 HD2 ARG A 8 5.861 -1.547 -12.239 1.00 13.32 H new ATOM 0 HD3 ARG A 8 5.806 -1.865 -13.962 1.00 13.32 H new ATOM 0 HE ARG A 8 4.357 -0.061 -14.250 1.00 60.10 H new ATOM 0 HH11 ARG A 8 4.527 -0.978 -10.845 1.00 51.13 H new ATOM 0 HH12 ARG A 8 3.615 0.434 -10.300 1.00 51.13 H new ATOM 0 HH21 ARG A 8 3.186 1.749 -13.542 1.00 51.55 H new ATOM 0 HH22 ARG A 8 2.859 1.971 -11.820 1.00 51.55 H new ATOM 144 N GLY A 9 6.099 -5.554 -13.796 1.00 30.10 N ATOM 145 CA GLY A 9 7.480 -5.879 -14.102 1.00 73.33 C ATOM 146 C GLY A 9 7.604 -6.844 -15.265 1.00 51.21 C ATOM 147 O GLY A 9 8.417 -6.639 -16.166 1.00 5.31 O ATOM 0 H GLY A 9 5.849 -5.632 -12.810 1.00 30.10 H new ATOM 0 HA2 GLY A 9 8.023 -4.963 -14.334 1.00 73.33 H new ATOM 0 HA3 GLY A 9 7.952 -6.314 -13.221 1.00 73.33 H new ATOM 151 N TRP A 10 6.797 -7.899 -15.245 1.00 43.52 N ATOM 152 CA TRP A 10 6.822 -8.900 -16.306 1.00 0.52 C ATOM 153 C TRP A 10 5.429 -9.108 -16.890 1.00 43.12 C ATOM 154 O TRP A 10 4.779 -8.158 -17.324 1.00 45.32 O ATOM 155 CB TRP A 10 7.368 -10.225 -15.772 1.00 10.23 C ATOM 156 CG TRP A 10 6.812 -10.599 -14.431 1.00 63.10 C ATOM 157 CD1 TRP A 10 5.911 -11.590 -14.165 1.00 51.01 C ATOM 158 CD2 TRP A 10 7.120 -9.986 -13.174 1.00 63.33 C ATOM 159 NE1 TRP A 10 5.640 -11.630 -12.819 1.00 30.14 N ATOM 160 CE2 TRP A 10 6.370 -10.657 -12.189 1.00 30.13 C ATOM 161 CE3 TRP A 10 7.958 -8.938 -12.785 1.00 43.12 C ATOM 162 CZ2 TRP A 10 6.433 -10.311 -10.842 1.00 23.14 C ATOM 163 CZ3 TRP A 10 8.020 -8.596 -11.448 1.00 12.42 C ATOM 164 CH2 TRP A 10 7.262 -9.281 -10.489 1.00 11.31 C ATOM 0 H TRP A 10 6.118 -8.083 -14.507 1.00 43.52 H new ATOM 0 HA TRP A 10 7.477 -8.538 -17.098 1.00 0.52 H new ATOM 0 HB2 TRP A 10 7.141 -11.017 -16.485 1.00 10.23 H new ATOM 0 HB3 TRP A 10 8.454 -10.161 -15.702 1.00 10.23 H new ATOM 0 HD1 TRP A 10 5.475 -12.246 -14.904 1.00 51.01 H new ATOM 0 HE1 TRP A 10 4.999 -12.279 -12.363 1.00 30.14 H new ATOM 0 HE3 TRP A 10 8.547 -8.405 -13.517 1.00 43.12 H new ATOM 0 HZ2 TRP A 10 5.848 -10.837 -10.102 1.00 23.14 H new ATOM 0 HZ3 TRP A 10 8.664 -7.787 -11.137 1.00 12.42 H new ATOM 0 HH2 TRP A 10 7.333 -8.990 -9.451 1.00 11.31 H new ATOM 175 N GLY A 11 4.976 -10.358 -16.898 1.00 42.02 N ATOM 176 CA GLY A 11 3.663 -10.667 -17.432 1.00 34.51 C ATOM 177 C GLY A 11 2.833 -11.507 -16.480 1.00 41.53 C ATOM 178 O GLY A 11 2.584 -11.104 -15.344 1.00 31.53 O ATOM 0 H GLY A 11 5.495 -11.162 -16.544 1.00 42.02 H new ATOM 0 HA2 GLY A 11 3.134 -9.739 -17.648 1.00 34.51 H new ATOM 0 HA3 GLY A 11 3.774 -11.198 -18.377 1.00 34.51 H new ATOM 182 N ARG A 12 2.403 -12.675 -16.945 1.00 51.24 N ATOM 183 CA ARG A 12 1.594 -13.571 -16.128 1.00 71.34 C ATOM 184 C ARG A 12 2.231 -14.955 -16.046 1.00 21.31 C ATOM 185 O ARG A 12 2.110 -15.648 -15.035 1.00 53.41 O ATOM 186 CB ARG A 12 0.180 -13.682 -16.702 1.00 62.21 C ATOM 187 CG ARG A 12 0.140 -13.708 -18.221 1.00 73.23 C ATOM 188 CD ARG A 12 -1.184 -14.253 -18.734 1.00 71.30 C ATOM 189 NE ARG A 12 -2.295 -13.348 -18.451 1.00 60.34 N ATOM 190 CZ ARG A 12 -3.537 -13.555 -18.874 1.00 33.42 C ATOM 191 NH1 ARG A 12 -3.826 -14.631 -19.594 1.00 3.24 N ATOM 192 NH2 ARG A 12 -4.494 -12.686 -18.576 1.00 12.22 N ATOM 0 H ARG A 12 2.601 -13.023 -17.883 1.00 51.24 H new ATOM 0 HA ARG A 12 1.539 -13.155 -15.122 1.00 71.34 H new ATOM 0 HB2 ARG A 12 -0.288 -14.589 -16.319 1.00 62.21 H new ATOM 0 HB3 ARG A 12 -0.415 -12.841 -16.346 1.00 62.21 H new ATOM 0 HG2 ARG A 12 0.294 -12.701 -18.607 1.00 73.23 H new ATOM 0 HG3 ARG A 12 0.958 -14.322 -18.597 1.00 73.23 H new ATOM 0 HD2 ARG A 12 -1.116 -14.418 -19.809 1.00 71.30 H new ATOM 0 HD3 ARG A 12 -1.380 -15.222 -18.275 1.00 71.30 H new ATOM 0 HE ARG A 12 -2.107 -12.512 -17.898 1.00 60.34 H new ATOM 0 HH11 ARG A 12 -3.093 -15.302 -19.824 1.00 3.24 H new ATOM 0 HH12 ARG A 12 -4.781 -14.787 -19.917 1.00 3.24 H new ATOM 0 HH21 ARG A 12 -4.276 -11.858 -18.022 1.00 12.22 H new ATOM 0 HH22 ARG A 12 -5.447 -12.846 -18.901 1.00 12.22 H new ATOM 206 N LYS A 13 2.910 -15.353 -17.117 1.00 21.05 N ATOM 207 CA LYS A 13 3.567 -16.654 -17.167 1.00 5.53 C ATOM 208 C LYS A 13 4.411 -16.885 -15.917 1.00 33.51 C ATOM 209 O LYS A 13 4.647 -18.027 -15.519 1.00 42.14 O ATOM 210 CB LYS A 13 4.447 -16.755 -18.415 1.00 23.54 C ATOM 211 CG LYS A 13 5.105 -15.443 -18.804 1.00 52.21 C ATOM 212 CD LYS A 13 6.141 -15.641 -19.898 1.00 22.14 C ATOM 213 CE LYS A 13 5.587 -15.270 -21.265 1.00 31.54 C ATOM 214 NZ LYS A 13 6.479 -14.321 -21.986 1.00 10.00 N ATOM 0 H LYS A 13 3.020 -14.793 -17.962 1.00 21.05 H new ATOM 0 HA LYS A 13 2.795 -17.422 -17.210 1.00 5.53 H new ATOM 0 HB2 LYS A 13 5.221 -17.503 -18.244 1.00 23.54 H new ATOM 0 HB3 LYS A 13 3.841 -17.109 -19.249 1.00 23.54 H new ATOM 0 HG2 LYS A 13 4.344 -14.741 -19.145 1.00 52.21 H new ATOM 0 HG3 LYS A 13 5.579 -14.999 -17.929 1.00 52.21 H new ATOM 0 HD2 LYS A 13 7.019 -15.032 -19.683 1.00 22.14 H new ATOM 0 HD3 LYS A 13 6.468 -16.681 -19.907 1.00 22.14 H new ATOM 0 HE2 LYS A 13 5.459 -16.173 -21.862 1.00 31.54 H new ATOM 0 HE3 LYS A 13 4.600 -14.823 -21.148 1.00 31.54 H new ATOM 0 HZ1 LYS A 13 6.066 -14.093 -22.913 1.00 10.00 H new ATOM 0 HZ2 LYS A 13 6.581 -13.449 -21.429 1.00 10.00 H new ATOM 0 HZ3 LYS A 13 7.413 -14.757 -22.121 1.00 10.00 H new ATOM 228 N CYS A 14 4.860 -15.797 -15.302 1.00 32.33 N ATOM 229 CA CYS A 14 5.676 -15.883 -14.096 1.00 3.30 C ATOM 230 C CYS A 14 4.802 -16.048 -12.858 1.00 34.25 C ATOM 231 O CYS A 14 3.794 -15.362 -12.683 1.00 22.43 O ATOM 232 CB CYS A 14 6.548 -14.634 -13.956 1.00 64.11 C ATOM 233 SG CYS A 14 8.311 -14.984 -13.758 1.00 3.54 S ATOM 0 H CYS A 14 4.673 -14.845 -15.618 1.00 32.33 H new ATOM 0 HA CYS A 14 6.319 -16.759 -14.184 1.00 3.30 H new ATOM 0 HB2 CYS A 14 6.410 -14.007 -14.837 1.00 64.11 H new ATOM 0 HB3 CYS A 14 6.204 -14.058 -13.097 1.00 64.11 H new ATOM 0 HG CYS A 14 8.987 -13.879 -13.862 1.00 3.54 H new ATOM 239 N PRO A 15 5.193 -16.981 -11.977 1.00 33.30 N ATOM 240 CA PRO A 15 4.457 -17.260 -10.740 1.00 4.12 C ATOM 241 C PRO A 15 4.568 -16.122 -9.731 1.00 54.32 C ATOM 242 O PRO A 15 3.622 -15.838 -8.994 1.00 24.22 O ATOM 243 CB PRO A 15 5.137 -18.521 -10.200 1.00 11.34 C ATOM 244 CG PRO A 15 6.513 -18.484 -10.770 1.00 54.32 C ATOM 245 CD PRO A 15 6.383 -17.836 -12.121 1.00 42.11 C ATOM 0 HA PRO A 15 3.388 -17.378 -10.919 1.00 4.12 H new ATOM 0 HB2 PRO A 15 5.160 -18.522 -9.110 1.00 11.34 H new ATOM 0 HB3 PRO A 15 4.605 -19.421 -10.509 1.00 11.34 H new ATOM 0 HG2 PRO A 15 7.186 -17.916 -10.128 1.00 54.32 H new ATOM 0 HG3 PRO A 15 6.927 -19.489 -10.857 1.00 54.32 H new ATOM 0 HD2 PRO A 15 7.268 -17.253 -12.374 1.00 42.11 H new ATOM 0 HD3 PRO A 15 6.253 -18.576 -12.911 1.00 42.11 H new ATOM 253 N LEU A 16 5.726 -15.472 -9.704 1.00 11.14 N ATOM 254 CA LEU A 16 5.959 -14.363 -8.785 1.00 45.01 C ATOM 255 C LEU A 16 4.681 -13.561 -8.564 1.00 2.41 C ATOM 256 O LEU A 16 4.237 -13.381 -7.430 1.00 32.12 O ATOM 257 CB LEU A 16 7.061 -13.450 -9.326 1.00 40.13 C ATOM 258 CG LEU A 16 8.004 -14.074 -10.355 1.00 44.34 C ATOM 259 CD1 LEU A 16 8.919 -13.015 -10.951 1.00 63.14 C ATOM 260 CD2 LEU A 16 8.820 -15.191 -9.723 1.00 23.45 C ATOM 0 H LEU A 16 6.518 -15.693 -10.307 1.00 11.14 H new ATOM 0 HA LEU A 16 6.276 -14.777 -7.828 1.00 45.01 H new ATOM 0 HB2 LEU A 16 6.592 -12.575 -9.776 1.00 40.13 H new ATOM 0 HB3 LEU A 16 7.657 -13.095 -8.485 1.00 40.13 H new ATOM 0 HG LEU A 16 7.403 -14.500 -11.158 1.00 44.34 H new ATOM 0 HD11 LEU A 16 9.583 -13.477 -11.681 1.00 63.14 H new ATOM 0 HD12 LEU A 16 8.318 -12.249 -11.441 1.00 63.14 H new ATOM 0 HD13 LEU A 16 9.512 -12.559 -10.158 1.00 63.14 H new ATOM 0 HD21 LEU A 16 9.485 -15.623 -10.470 1.00 23.45 H new ATOM 0 HD22 LEU A 16 9.411 -14.789 -8.900 1.00 23.45 H new ATOM 0 HD23 LEU A 16 8.149 -15.962 -9.345 1.00 23.45 H new ATOM 272 N PHE A 17 4.093 -13.082 -9.655 1.00 41.21 N ATOM 273 CA PHE A 17 2.865 -12.300 -9.581 1.00 14.53 C ATOM 274 C PHE A 17 1.810 -12.851 -10.536 1.00 30.03 C ATOM 275 O PHE A 17 0.826 -12.181 -10.845 1.00 51.24 O ATOM 276 CB PHE A 17 3.149 -10.832 -9.909 1.00 34.32 C ATOM 277 CG PHE A 17 3.675 -10.048 -8.741 1.00 12.10 C ATOM 278 CD1 PHE A 17 3.047 -8.882 -8.333 1.00 34.43 C ATOM 279 CD2 PHE A 17 4.798 -10.476 -8.052 1.00 1.22 C ATOM 280 CE1 PHE A 17 3.528 -8.158 -7.258 1.00 70.41 C ATOM 281 CE2 PHE A 17 5.284 -9.756 -6.976 1.00 72.34 C ATOM 282 CZ PHE A 17 4.649 -8.596 -6.580 1.00 12.51 C ATOM 0 H PHE A 17 4.447 -13.222 -10.601 1.00 41.21 H new ATOM 0 HA PHE A 17 2.481 -12.370 -8.563 1.00 14.53 H new ATOM 0 HB2 PHE A 17 3.871 -10.783 -10.724 1.00 34.32 H new ATOM 0 HB3 PHE A 17 2.232 -10.364 -10.267 1.00 34.32 H new ATOM 0 HD1 PHE A 17 2.171 -8.535 -8.861 1.00 34.43 H new ATOM 0 HD2 PHE A 17 5.300 -11.382 -8.359 1.00 1.22 H new ATOM 0 HE1 PHE A 17 3.028 -7.252 -6.949 1.00 70.41 H new ATOM 0 HE2 PHE A 17 6.160 -10.101 -6.446 1.00 72.34 H new ATOM 0 HZ PHE A 17 5.028 -8.032 -5.741 1.00 12.51 H new ATOM 292 N GLY A 18 2.024 -14.079 -11.000 1.00 3.52 N ATOM 293 CA GLY A 18 1.085 -14.700 -11.915 1.00 42.13 C ATOM 294 C GLY A 18 -0.293 -14.869 -11.306 1.00 44.33 C ATOM 295 O GLY A 18 -1.053 -15.749 -11.709 1.00 24.43 O ATOM 0 H GLY A 18 2.831 -14.654 -10.758 1.00 3.52 H new ATOM 0 HA2 GLY A 18 1.008 -14.094 -12.818 1.00 42.13 H new ATOM 0 HA3 GLY A 18 1.467 -15.675 -12.217 1.00 42.13 H new