USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.9 K(o=-1.9,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.190 2.147 -2.977 1.00 34.34 N ATOM 2 CA GLY A 1 -8.058 3.026 -2.756 1.00 32.12 C ATOM 3 C GLY A 1 -6.756 2.266 -2.596 1.00 1.03 C ATOM 4 O GLY A 1 -6.480 1.709 -1.532 1.00 30.30 O ATOM 0 H1 GLY A 1 -10.055 2.715 -3.080 1.00 34.34 H new ATOM 0 H2 GLY A 1 -9.035 1.592 -3.843 1.00 34.34 H new ATOM 0 H3 GLY A 1 -9.293 1.503 -2.167 1.00 34.34 H new ATOM 0 HA2 GLY A 1 -7.970 3.718 -3.594 1.00 32.12 H new ATOM 0 HA3 GLY A 1 -8.237 3.626 -1.864 1.00 32.12 H new ATOM 8 N CYS A 2 -5.954 2.241 -3.655 1.00 13.52 N ATOM 9 CA CYS A 2 -4.675 1.541 -3.628 1.00 64.40 C ATOM 10 C CYS A 2 -3.535 2.478 -4.018 1.00 40.31 C ATOM 11 O CYS A 2 -3.675 3.301 -4.922 1.00 41.40 O ATOM 12 CB CYS A 2 -4.708 0.340 -4.576 1.00 14.30 C ATOM 13 SG CYS A 2 -5.673 -1.074 -3.950 1.00 2.30 S ATOM 0 H CYS A 2 -6.167 2.697 -4.542 1.00 13.52 H new ATOM 0 HA CYS A 2 -4.502 1.189 -2.611 1.00 64.40 H new ATOM 0 HB2 CYS A 2 -5.125 0.656 -5.532 1.00 14.30 H new ATOM 0 HB3 CYS A 2 -3.686 0.013 -4.767 1.00 14.30 H new ATOM 18 N TRP A 3 -2.408 2.346 -3.328 1.00 1.42 N ATOM 19 CA TRP A 3 -1.243 3.180 -3.600 1.00 61.41 C ATOM 20 C TRP A 3 -0.003 2.628 -2.906 1.00 43.31 C ATOM 21 O TRP A 3 -0.084 1.981 -1.862 1.00 51.01 O ATOM 22 CB TRP A 3 -1.501 4.617 -3.143 1.00 25.40 C ATOM 23 CG TRP A 3 -1.528 4.770 -1.652 1.00 30.24 C ATOM 24 CD1 TRP A 3 -0.521 5.237 -0.858 1.00 31.13 C ATOM 25 CD2 TRP A 3 -2.618 4.453 -0.778 1.00 64.34 C ATOM 26 NE1 TRP A 3 -0.918 5.230 0.458 1.00 31.04 N ATOM 27 CE2 TRP A 3 -2.200 4.755 0.533 1.00 0.14 C ATOM 28 CE3 TRP A 3 -3.905 3.947 -0.976 1.00 74.52 C ATOM 29 CZ2 TRP A 3 -3.026 4.564 1.638 1.00 1.41 C ATOM 30 CZ3 TRP A 3 -4.723 3.759 0.122 1.00 54.34 C ATOM 31 CH2 TRP A 3 -4.281 4.067 1.415 1.00 54.22 C ATOM 0 H TRP A 3 -2.276 1.669 -2.576 1.00 1.42 H new ATOM 0 HA TRP A 3 -1.067 3.174 -4.676 1.00 61.41 H new ATOM 0 HB2 TRP A 3 -0.727 5.266 -3.554 1.00 25.40 H new ATOM 0 HB3 TRP A 3 -2.452 4.956 -3.553 1.00 25.40 H new ATOM 0 HD1 TRP A 3 0.446 5.564 -1.212 1.00 31.13 H new ATOM 0 HE1 TRP A 3 -0.350 5.530 1.250 1.00 31.04 H new ATOM 0 HE3 TRP A 3 -4.254 3.707 -1.969 1.00 74.52 H new ATOM 0 HZ2 TRP A 3 -2.688 4.800 2.636 1.00 1.41 H new ATOM 0 HZ3 TRP A 3 -5.720 3.368 -0.019 1.00 54.34 H new ATOM 0 HH2 TRP A 3 -4.944 3.909 2.253 1.00 54.22 H new ATOM 42 N PRO A 4 1.172 2.887 -3.498 1.00 51.32 N ATOM 43 CA PRO A 4 2.452 2.425 -2.952 1.00 24.34 C ATOM 44 C PRO A 4 2.829 3.149 -1.665 1.00 11.42 C ATOM 45 O PRO A 4 2.287 4.211 -1.356 1.00 30.34 O ATOM 46 CB PRO A 4 3.451 2.754 -4.063 1.00 62.22 C ATOM 47 CG PRO A 4 2.828 3.882 -4.811 1.00 25.41 C ATOM 48 CD PRO A 4 1.343 3.652 -4.744 1.00 42.15 C ATOM 0 HA PRO A 4 2.423 1.369 -2.685 1.00 24.34 H new ATOM 0 HB2 PRO A 4 4.420 3.038 -3.653 1.00 62.22 H new ATOM 0 HB3 PRO A 4 3.619 1.894 -4.711 1.00 62.22 H new ATOM 0 HG2 PRO A 4 3.095 4.840 -4.366 1.00 25.41 H new ATOM 0 HG3 PRO A 4 3.174 3.903 -5.845 1.00 25.41 H new ATOM 0 HD2 PRO A 4 0.792 4.592 -4.717 1.00 42.15 H new ATOM 0 HD3 PRO A 4 0.983 3.096 -5.610 1.00 42.15 H new ATOM 56 N VAL A 5 3.761 2.568 -0.915 1.00 70.44 N ATOM 57 CA VAL A 5 4.212 3.160 0.338 1.00 53.43 C ATOM 58 C VAL A 5 5.720 3.012 0.506 1.00 24.22 C ATOM 59 O VAL A 5 6.333 2.059 0.024 1.00 64.31 O ATOM 60 CB VAL A 5 3.507 2.518 1.547 1.00 11.54 C ATOM 61 CG1 VAL A 5 2.068 3.000 1.646 1.00 63.01 C ATOM 62 CG2 VAL A 5 3.565 1.000 1.452 1.00 31.13 C ATOM 0 H VAL A 5 4.218 1.688 -1.154 1.00 70.44 H new ATOM 0 HA VAL A 5 3.957 4.219 0.297 1.00 53.43 H new ATOM 0 HB VAL A 5 4.029 2.823 2.454 1.00 11.54 H new ATOM 0 HG11 VAL A 5 1.587 2.535 2.506 1.00 63.01 H new ATOM 0 HG12 VAL A 5 2.055 4.083 1.764 1.00 63.01 H new ATOM 0 HG13 VAL A 5 1.530 2.727 0.738 1.00 63.01 H new ATOM 0 HG21 VAL A 5 3.062 0.562 2.314 1.00 31.13 H new ATOM 0 HG22 VAL A 5 3.069 0.673 0.538 1.00 31.13 H new ATOM 0 HG23 VAL A 5 4.606 0.676 1.436 1.00 31.13 H new ATOM 72 N PRO A 6 6.336 3.977 1.205 1.00 12.42 N ATOM 73 CA PRO A 6 7.780 3.976 1.453 1.00 13.40 C ATOM 74 C PRO A 6 8.203 2.872 2.417 1.00 73.31 C ATOM 75 O PRO A 6 8.914 3.123 3.389 1.00 50.34 O ATOM 76 CB PRO A 6 8.035 5.353 2.072 1.00 14.01 C ATOM 77 CG PRO A 6 6.733 5.738 2.687 1.00 51.04 C ATOM 78 CD PRO A 6 5.669 5.143 1.808 1.00 35.54 C ATOM 0 HA PRO A 6 8.349 3.791 0.542 1.00 13.40 H new ATOM 0 HB2 PRO A 6 8.828 5.311 2.818 1.00 14.01 H new ATOM 0 HB3 PRO A 6 8.345 6.075 1.317 1.00 14.01 H new ATOM 0 HG2 PRO A 6 6.655 5.358 3.706 1.00 51.04 H new ATOM 0 HG3 PRO A 6 6.633 6.822 2.742 1.00 51.04 H new ATOM 0 HD2 PRO A 6 4.790 4.850 2.383 1.00 35.54 H new ATOM 0 HD3 PRO A 6 5.333 5.850 1.050 1.00 35.54 H new ATOM 86 N TYR A 7 7.759 1.651 2.140 1.00 71.02 N ATOM 87 CA TYR A 7 8.090 0.509 2.985 1.00 63.11 C ATOM 88 C TYR A 7 7.316 -0.732 2.550 1.00 72.35 C ATOM 89 O TYR A 7 6.207 -0.649 2.022 1.00 25.15 O ATOM 90 CB TYR A 7 7.786 0.826 4.449 1.00 75.10 C ATOM 91 CG TYR A 7 6.476 1.555 4.652 1.00 11.31 C ATOM 92 CD1 TYR A 7 5.262 0.890 4.523 1.00 72.53 C ATOM 93 CD2 TYR A 7 6.453 2.906 4.972 1.00 72.13 C ATOM 94 CE1 TYR A 7 4.063 1.552 4.707 1.00 51.42 C ATOM 95 CE2 TYR A 7 5.259 3.576 5.159 1.00 13.30 C ATOM 96 CZ TYR A 7 4.067 2.895 5.025 1.00 1.44 C ATOM 97 OH TYR A 7 2.876 3.558 5.210 1.00 62.22 O ATOM 0 H TYR A 7 7.170 1.426 1.338 1.00 71.02 H new ATOM 0 HA TYR A 7 9.156 0.307 2.878 1.00 63.11 H new ATOM 0 HB2 TYR A 7 7.766 -0.104 5.017 1.00 75.10 H new ATOM 0 HB3 TYR A 7 8.596 1.431 4.857 1.00 75.10 H new ATOM 0 HD1 TYR A 7 5.256 -0.161 4.275 1.00 72.53 H new ATOM 0 HD2 TYR A 7 7.384 3.442 5.077 1.00 72.13 H new ATOM 0 HE1 TYR A 7 3.128 1.021 4.603 1.00 51.42 H new ATOM 0 HE2 TYR A 7 5.259 4.627 5.409 1.00 13.30 H new ATOM 0 HH TYR A 7 3.055 4.496 5.429 1.00 62.22 H new ATOM 107 N PRO A 8 7.914 -1.911 2.777 1.00 55.04 N ATOM 108 CA PRO A 8 7.299 -3.192 2.419 1.00 24.22 C ATOM 109 C PRO A 8 6.095 -3.523 3.294 1.00 62.40 C ATOM 110 O PRO A 8 6.143 -3.427 4.520 1.00 41.44 O ATOM 111 CB PRO A 8 8.425 -4.203 2.653 1.00 70.10 C ATOM 112 CG PRO A 8 9.305 -3.561 3.669 1.00 15.35 C ATOM 113 CD PRO A 8 9.235 -2.083 3.403 1.00 43.51 C ATOM 0 HA PRO A 8 6.915 -3.189 1.399 1.00 24.22 H new ATOM 0 HB2 PRO A 8 8.034 -5.155 3.013 1.00 70.10 H new ATOM 0 HB3 PRO A 8 8.969 -4.410 1.732 1.00 70.10 H new ATOM 0 HG2 PRO A 8 8.968 -3.792 4.679 1.00 15.35 H new ATOM 0 HG3 PRO A 8 10.329 -3.925 3.584 1.00 15.35 H new ATOM 0 HD2 PRO A 8 9.322 -1.505 4.323 1.00 43.51 H new ATOM 0 HD3 PRO A 8 10.038 -1.755 2.743 1.00 43.51 H new ATOM 121 N PRO A 9 4.988 -3.924 2.651 1.00 72.02 N ATOM 122 CA PRO A 9 4.919 -4.042 1.192 1.00 32.44 C ATOM 123 C PRO A 9 4.948 -2.684 0.498 1.00 23.34 C ATOM 124 O PRO A 9 4.239 -1.758 0.893 1.00 52.32 O ATOM 125 CB PRO A 9 3.574 -4.733 0.956 1.00 2.03 C ATOM 126 CG PRO A 9 2.754 -4.386 2.150 1.00 3.41 C ATOM 127 CD PRO A 9 3.718 -4.291 3.300 1.00 41.12 C ATOM 0 HA PRO A 9 5.772 -4.587 0.787 1.00 32.44 H new ATOM 0 HB2 PRO A 9 3.104 -4.381 0.038 1.00 2.03 H new ATOM 0 HB3 PRO A 9 3.695 -5.812 0.859 1.00 2.03 H new ATOM 0 HG2 PRO A 9 2.229 -3.442 2.002 1.00 3.41 H new ATOM 0 HG3 PRO A 9 1.996 -5.147 2.338 1.00 3.41 H new ATOM 0 HD2 PRO A 9 3.406 -3.540 4.025 1.00 41.12 H new ATOM 0 HD3 PRO A 9 3.799 -5.237 3.836 1.00 41.12 H new ATOM 135 N PHE A 10 5.772 -2.572 -0.538 1.00 21.42 N ATOM 136 CA PHE A 10 5.894 -1.327 -1.287 1.00 70.31 C ATOM 137 C PHE A 10 4.555 -0.926 -1.898 1.00 32.34 C ATOM 138 O PHE A 10 4.350 0.230 -2.270 1.00 5.11 O ATOM 139 CB PHE A 10 6.946 -1.471 -2.389 1.00 70.13 C ATOM 140 CG PHE A 10 8.348 -1.604 -1.865 1.00 13.11 C ATOM 141 CD1 PHE A 10 8.944 -0.565 -1.170 1.00 75.15 C ATOM 142 CD2 PHE A 10 9.068 -2.771 -2.067 1.00 74.24 C ATOM 143 CE1 PHE A 10 10.234 -0.685 -0.687 1.00 22.02 C ATOM 144 CE2 PHE A 10 10.358 -2.897 -1.587 1.00 1.01 C ATOM 145 CZ PHE A 10 10.941 -1.853 -0.895 1.00 11.35 C ATOM 0 H PHE A 10 6.365 -3.329 -0.878 1.00 21.42 H new ATOM 0 HA PHE A 10 6.207 -0.545 -0.595 1.00 70.31 H new ATOM 0 HB2 PHE A 10 6.709 -2.345 -2.995 1.00 70.13 H new ATOM 0 HB3 PHE A 10 6.893 -0.603 -3.047 1.00 70.13 H new ATOM 0 HD1 PHE A 10 8.395 0.350 -1.003 1.00 75.15 H new ATOM 0 HD2 PHE A 10 8.616 -3.591 -2.605 1.00 74.24 H new ATOM 0 HE1 PHE A 10 10.688 0.133 -0.148 1.00 22.02 H new ATOM 0 HE2 PHE A 10 10.910 -3.811 -1.753 1.00 1.01 H new ATOM 0 HZ PHE A 10 11.948 -1.950 -0.517 1.00 11.35 H new ATOM 155 N PHE A 11 3.644 -1.889 -1.997 1.00 72.34 N ATOM 156 CA PHE A 11 2.324 -1.637 -2.563 1.00 22.44 C ATOM 157 C PHE A 11 1.239 -1.784 -1.500 1.00 3.11 C ATOM 158 O PHE A 11 1.122 -2.827 -0.856 1.00 40.24 O ATOM 159 CB PHE A 11 2.051 -2.598 -3.722 1.00 3.32 C ATOM 160 CG PHE A 11 2.488 -4.009 -3.446 1.00 43.43 C ATOM 161 CD1 PHE A 11 3.788 -4.410 -3.713 1.00 32.10 C ATOM 162 CD2 PHE A 11 1.600 -4.934 -2.921 1.00 61.35 C ATOM 163 CE1 PHE A 11 4.193 -5.708 -3.460 1.00 73.32 C ATOM 164 CE2 PHE A 11 2.001 -6.232 -2.666 1.00 33.32 C ATOM 165 CZ PHE A 11 3.298 -6.619 -2.936 1.00 31.20 C ATOM 0 H PHE A 11 3.796 -2.851 -1.693 1.00 72.34 H new ATOM 0 HA PHE A 11 2.306 -0.613 -2.936 1.00 22.44 H new ATOM 0 HB2 PHE A 11 0.984 -2.593 -3.944 1.00 3.32 H new ATOM 0 HB3 PHE A 11 2.563 -2.235 -4.613 1.00 3.32 H new ATOM 0 HD1 PHE A 11 4.492 -3.701 -4.123 1.00 32.10 H new ATOM 0 HD2 PHE A 11 0.583 -4.638 -2.709 1.00 61.35 H new ATOM 0 HE1 PHE A 11 5.208 -6.009 -3.672 1.00 73.32 H new ATOM 0 HE2 PHE A 11 1.300 -6.943 -2.256 1.00 33.32 H new ATOM 0 HZ PHE A 11 3.612 -7.633 -2.738 1.00 31.20 H new ATOM 175 N ASP A 12 0.448 -0.731 -1.322 1.00 13.33 N ATOM 176 CA ASP A 12 -0.628 -0.741 -0.337 1.00 2.13 C ATOM 177 C ASP A 12 -1.991 -0.770 -1.022 1.00 43.15 C ATOM 178 O ASP A 12 -2.119 -0.398 -2.189 1.00 53.23 O ATOM 179 CB ASP A 12 -0.526 0.483 0.573 1.00 73.21 C ATOM 180 CG ASP A 12 -1.065 0.217 1.965 1.00 42.42 C ATOM 181 OD1 ASP A 12 -0.541 -0.695 2.639 1.00 41.24 O ATOM 182 OD2 ASP A 12 -2.010 0.919 2.379 1.00 54.33 O ATOM 0 H ASP A 12 0.532 0.140 -1.847 1.00 13.33 H new ATOM 0 HA ASP A 12 -0.526 -1.642 0.267 1.00 2.13 H new ATOM 0 HB2 ASP A 12 0.516 0.794 0.644 1.00 73.21 H new ATOM 0 HB3 ASP A 12 -1.076 1.311 0.126 1.00 73.21 H new ATOM 187 N CYS A 13 -3.005 -1.216 -0.290 1.00 22.34 N ATOM 188 CA CYS A 13 -4.359 -1.296 -0.826 1.00 34.42 C ATOM 189 C CYS A 13 -5.392 -1.238 0.295 1.00 2.25 C ATOM 190 O CYS A 13 -5.187 -1.796 1.373 1.00 50.14 O ATOM 191 CB CYS A 13 -4.536 -2.584 -1.632 1.00 71.41 C ATOM 192 SG CYS A 13 -4.132 -2.415 -3.401 1.00 4.42 S ATOM 0 H CYS A 13 -2.915 -1.528 0.677 1.00 22.34 H new ATOM 0 HA CYS A 13 -4.514 -0.440 -1.483 1.00 34.42 H new ATOM 0 HB2 CYS A 13 -3.906 -3.361 -1.199 1.00 71.41 H new ATOM 0 HB3 CYS A 13 -5.568 -2.921 -1.536 1.00 71.41 H new ATOM 197 N LYS A 14 -6.505 -0.562 0.032 1.00 74.54 N ATOM 198 CA LYS A 14 -7.572 -0.430 1.017 1.00 3.35 C ATOM 199 C LYS A 14 -8.941 -0.472 0.345 1.00 32.41 C ATOM 200 O LYS A 14 -9.654 0.530 0.272 1.00 41.33 O ATOM 201 CB LYS A 14 -7.416 0.874 1.801 1.00 72.32 C ATOM 202 CG LYS A 14 -8.191 0.897 3.107 1.00 4.14 C ATOM 203 CD LYS A 14 -8.213 2.287 3.719 1.00 61.01 C ATOM 204 CE LYS A 14 -9.257 2.396 4.819 1.00 62.52 C ATOM 205 NZ LYS A 14 -10.209 3.514 4.572 1.00 65.44 N ATOM 0 H LYS A 14 -6.692 -0.096 -0.856 1.00 74.54 H new ATOM 0 HA LYS A 14 -7.499 -1.270 1.707 1.00 3.35 H new ATOM 0 HB2 LYS A 14 -6.359 1.036 2.013 1.00 72.32 H new ATOM 0 HB3 LYS A 14 -7.747 1.704 1.177 1.00 72.32 H new ATOM 0 HG2 LYS A 14 -9.213 0.560 2.931 1.00 4.14 H new ATOM 0 HG3 LYS A 14 -7.741 0.196 3.810 1.00 4.14 H new ATOM 0 HD2 LYS A 14 -7.229 2.522 4.125 1.00 61.01 H new ATOM 0 HD3 LYS A 14 -8.422 3.024 2.943 1.00 61.01 H new ATOM 0 HE2 LYS A 14 -9.809 1.459 4.890 1.00 62.52 H new ATOM 0 HE3 LYS A 14 -8.760 2.547 5.777 1.00 62.52 H new ATOM 0 HZ1 LYS A 14 -10.905 3.555 5.344 1.00 65.44 H new ATOM 0 HZ2 LYS A 14 -9.686 4.412 4.529 1.00 65.44 H new ATOM 0 HZ3 LYS A 14 -10.702 3.357 3.670 1.00 65.44 H new ATOM 219 N PRO A 15 -9.320 -1.655 -0.159 1.00 41.42 N ATOM 220 CA PRO A 15 -10.606 -1.855 -0.832 1.00 71.01 C ATOM 221 C PRO A 15 -11.784 -1.778 0.133 1.00 63.04 C ATOM 222 O PRO A 15 -11.659 -2.121 1.308 1.00 24.40 O ATOM 223 CB PRO A 15 -10.486 -3.264 -1.418 1.00 50.11 C ATOM 224 CG PRO A 15 -9.492 -3.952 -0.547 1.00 12.21 C ATOM 225 CD PRO A 15 -8.520 -2.891 -0.108 1.00 25.25 C ATOM 0 HA PRO A 15 -10.799 -1.084 -1.578 1.00 71.01 H new ATOM 0 HB2 PRO A 15 -11.446 -3.780 -1.408 1.00 50.11 H new ATOM 0 HB3 PRO A 15 -10.151 -3.235 -2.455 1.00 50.11 H new ATOM 0 HG2 PRO A 15 -9.979 -4.414 0.312 1.00 12.21 H new ATOM 0 HG3 PRO A 15 -8.982 -4.748 -1.090 1.00 12.21 H new ATOM 0 HD2 PRO A 15 -8.141 -3.083 0.896 1.00 25.25 H new ATOM 0 HD3 PRO A 15 -7.656 -2.838 -0.770 1.00 25.25 H new ATOM 233 N ASN A 16 -12.928 -1.326 -0.370 1.00 65.22 N ATOM 234 CA ASN A 16 -14.129 -1.204 0.448 1.00 52.22 C ATOM 235 C ASN A 16 -13.815 -0.522 1.776 1.00 43.14 C ATOM 236 O ASN A 16 -13.165 0.524 1.809 1.00 32.14 O ATOM 237 CB ASN A 16 -14.739 -2.583 0.703 1.00 4.03 C ATOM 238 CG ASN A 16 -14.117 -3.280 1.898 1.00 70.41 C ATOM 239 OD1 ASN A 16 -14.376 -2.918 3.045 1.00 52.11 O ATOM 240 ND2 ASN A 16 -13.291 -4.285 1.632 1.00 11.53 N ATOM 0 H ASN A 16 -13.049 -1.038 -1.341 1.00 65.22 H new ATOM 0 HA ASN A 16 -14.848 -0.590 -0.095 1.00 52.22 H new ATOM 0 HB2 ASN A 16 -15.812 -2.478 0.865 1.00 4.03 H new ATOM 0 HB3 ASN A 16 -14.610 -3.204 -0.184 1.00 4.03 H new ATOM 0 HD21 ASN A 16 -12.842 -4.792 2.395 1.00 11.53 H new ATOM 0 HD22 ASN A 16 -13.106 -4.550 0.665 1.00 11.53 H new TER 247 ASN A 16