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= -0.0254 X(o=-0.025,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.913 4.150 -1.913 1.00 2.33 N ATOM 2 CA GLY A 1 -7.902 2.966 -2.753 1.00 32.02 C ATOM 3 C GLY A 1 -6.634 2.151 -2.591 1.00 33.32 C ATOM 4 O GLY A 1 -6.430 1.503 -1.563 1.00 53.34 O ATOM 0 H1 GLY A 1 -8.800 4.672 -2.061 1.00 2.33 H new ATOM 0 H2 GLY A 1 -7.839 3.868 -0.915 1.00 2.33 H new ATOM 0 H3 GLY A 1 -7.107 4.759 -2.161 1.00 2.33 H new ATOM 0 HA2 GLY A 1 -8.763 2.344 -2.510 1.00 32.02 H new ATOM 0 HA3 GLY A 1 -8.008 3.264 -3.796 1.00 32.02 H new ATOM 8 N CYS A 2 -5.779 2.180 -3.608 1.00 60.23 N ATOM 9 CA CYS A 2 -4.525 1.438 -3.575 1.00 40.10 C ATOM 10 C CYS A 2 -3.371 2.297 -4.085 1.00 2.10 C ATOM 11 O CYS A 2 -3.403 2.791 -5.213 1.00 11.54 O ATOM 12 CB CYS A 2 -4.640 0.165 -4.418 1.00 72.24 C ATOM 13 SG CYS A 2 -6.190 -0.757 -4.164 1.00 33.31 S ATOM 0 H CYS A 2 -5.932 2.710 -4.466 1.00 60.23 H new ATOM 0 HA CYS A 2 -4.320 1.164 -2.540 1.00 40.10 H new ATOM 0 HB2 CYS A 2 -4.556 0.431 -5.472 1.00 72.24 H new ATOM 0 HB3 CYS A 2 -3.799 -0.488 -4.187 1.00 72.24 H new ATOM 18 N TRP A 3 -2.355 2.468 -3.248 1.00 74.33 N ATOM 19 CA TRP A 3 -1.191 3.267 -3.614 1.00 61.34 C ATOM 20 C TRP A 3 0.070 2.728 -2.948 1.00 12.50 C ATOM 21 O TRP A 3 0.024 2.110 -1.884 1.00 22.24 O ATOM 22 CB TRP A 3 -1.405 4.729 -3.219 1.00 65.21 C ATOM 23 CG TRP A 3 -1.446 4.946 -1.738 1.00 10.44 C ATOM 24 CD1 TRP A 3 -0.437 5.425 -0.951 1.00 62.20 C ATOM 25 CD2 TRP A 3 -2.550 4.687 -0.864 1.00 41.21 C ATOM 26 NE1 TRP A 3 -0.848 5.480 0.359 1.00 35.24 N ATOM 27 CE2 TRP A 3 -2.142 5.034 0.439 1.00 43.33 C ATOM 28 CE3 TRP A 3 -3.846 4.199 -1.055 1.00 44.30 C ATOM 29 CZ2 TRP A 3 -2.982 4.906 1.542 1.00 41.11 C ATOM 30 CZ3 TRP A 3 -4.678 4.071 0.040 1.00 54.11 C ATOM 31 CH2 TRP A 3 -4.244 4.425 1.326 1.00 64.44 C ATOM 0 H TRP A 3 -2.313 2.065 -2.312 1.00 74.33 H new ATOM 0 HA TRP A 3 -1.064 3.205 -4.695 1.00 61.34 H new ATOM 0 HB2 TRP A 3 -0.604 5.333 -3.645 1.00 65.21 H new ATOM 0 HB3 TRP A 3 -2.339 5.083 -3.656 1.00 65.21 H new ATOM 0 HD1 TRP A 3 0.540 5.717 -1.306 1.00 62.20 H new ATOM 0 HE1 TRP A 3 -0.282 5.801 1.145 1.00 35.24 H new ATOM 0 HE3 TRP A 3 -4.191 3.927 -2.042 1.00 44.30 H new ATOM 0 HZ2 TRP A 3 -2.649 5.177 2.533 1.00 41.11 H new ATOM 0 HZ3 TRP A 3 -5.680 3.692 -0.096 1.00 54.11 H new ATOM 0 HH2 TRP A 3 -4.919 4.316 2.162 1.00 64.44 H new ATOM 42 N PRO A 4 1.226 2.966 -3.586 1.00 5.11 N ATOM 43 CA PRO A 4 2.522 2.513 -3.072 1.00 34.33 C ATOM 44 C PRO A 4 2.945 3.270 -1.818 1.00 31.11 C ATOM 45 O PRO A 4 2.480 4.381 -1.565 1.00 75.33 O ATOM 46 CB PRO A 4 3.484 2.809 -4.225 1.00 5.44 C ATOM 47 CG PRO A 4 2.839 3.918 -4.982 1.00 4.15 C ATOM 48 CD PRO A 4 1.356 3.696 -4.859 1.00 54.42 C ATOM 0 HA PRO A 4 2.499 1.464 -2.776 1.00 34.33 H new ATOM 0 HB2 PRO A 4 4.467 3.101 -3.855 1.00 5.44 H new ATOM 0 HB3 PRO A 4 3.629 1.931 -4.855 1.00 5.44 H new ATOM 0 HG2 PRO A 4 3.124 4.887 -4.573 1.00 4.15 H new ATOM 0 HG3 PRO A 4 3.150 3.910 -6.027 1.00 4.15 H new ATOM 0 HD2 PRO A 4 0.809 4.638 -4.840 1.00 54.42 H new ATOM 0 HD3 PRO A 4 0.965 3.117 -5.696 1.00 54.42 H new ATOM 56 N VAL A 5 3.831 2.661 -1.035 1.00 62.03 N ATOM 57 CA VAL A 5 4.318 3.279 0.192 1.00 14.20 C ATOM 58 C VAL A 5 5.815 3.048 0.367 1.00 71.43 C ATOM 59 O VAL A 5 6.368 2.040 -0.071 1.00 11.51 O ATOM 60 CB VAL A 5 3.577 2.733 1.428 1.00 44.55 C ATOM 61 CG1 VAL A 5 2.170 3.303 1.501 1.00 14.24 C ATOM 62 CG2 VAL A 5 3.546 1.212 1.400 1.00 70.53 C ATOM 0 H VAL A 5 4.226 1.741 -1.229 1.00 62.03 H new ATOM 0 HA VAL A 5 4.126 4.348 0.106 1.00 14.20 H new ATOM 0 HB VAL A 5 4.116 3.046 2.322 1.00 44.55 H new ATOM 0 HG11 VAL A 5 1.662 2.906 2.380 1.00 14.24 H new ATOM 0 HG12 VAL A 5 2.221 4.390 1.571 1.00 14.24 H new ATOM 0 HG13 VAL A 5 1.617 3.022 0.605 1.00 14.24 H new ATOM 0 HG21 VAL A 5 3.019 0.843 2.280 1.00 70.53 H new ATOM 0 HG22 VAL A 5 3.031 0.875 0.500 1.00 70.53 H new ATOM 0 HG23 VAL A 5 4.566 0.827 1.400 1.00 70.53 H new ATOM 72 N PRO A 6 6.488 4.005 1.022 1.00 53.53 N ATOM 73 CA PRO A 6 7.931 3.928 1.272 1.00 23.10 C ATOM 74 C PRO A 6 8.288 2.846 2.285 1.00 22.21 C ATOM 75 O PRO A 6 9.018 3.096 3.244 1.00 53.22 O ATOM 76 CB PRO A 6 8.269 5.314 1.828 1.00 14.11 C ATOM 77 CG PRO A 6 6.994 5.804 2.424 1.00 14.54 C ATOM 78 CD PRO A 6 5.894 5.235 1.572 1.00 3.34 C ATOM 0 HA PRO A 6 8.487 3.667 0.371 1.00 23.10 H new ATOM 0 HB2 PRO A 6 9.060 5.258 2.576 1.00 14.11 H new ATOM 0 HB3 PRO A 6 8.620 5.981 1.041 1.00 14.11 H new ATOM 0 HG2 PRO A 6 6.895 5.476 3.459 1.00 14.54 H new ATOM 0 HG3 PRO A 6 6.959 6.893 2.430 1.00 14.54 H new ATOM 0 HD2 PRO A 6 5.001 5.022 2.159 1.00 3.34 H new ATOM 0 HD3 PRO A 6 5.599 5.926 0.783 1.00 3.34 H new ATOM 86 N TYR A 7 7.769 1.643 2.065 1.00 15.00 N ATOM 87 CA TYR A 7 8.031 0.523 2.961 1.00 13.33 C ATOM 88 C TYR A 7 7.185 -0.688 2.581 1.00 31.24 C ATOM 89 O TYR A 7 6.088 -0.565 2.034 1.00 44.21 O ATOM 90 CB TYR A 7 7.747 0.923 4.410 1.00 43.42 C ATOM 91 CG TYR A 7 6.485 1.738 4.576 1.00 53.34 C ATOM 92 CD1 TYR A 7 5.233 1.143 4.479 1.00 13.50 C ATOM 93 CD2 TYR A 7 6.544 3.102 4.831 1.00 64.43 C ATOM 94 CE1 TYR A 7 4.077 1.884 4.630 1.00 72.33 C ATOM 95 CE2 TYR A 7 5.393 3.851 4.985 1.00 22.03 C ATOM 96 CZ TYR A 7 4.162 3.237 4.884 1.00 70.14 C ATOM 97 OH TYR A 7 3.013 3.979 5.034 1.00 13.20 O ATOM 0 H TYR A 7 7.165 1.419 1.274 1.00 15.00 H new ATOM 0 HA TYR A 7 9.083 0.254 2.865 1.00 13.33 H new ATOM 0 HB2 TYR A 7 7.670 0.022 5.019 1.00 43.42 H new ATOM 0 HB3 TYR A 7 8.592 1.495 4.793 1.00 43.42 H new ATOM 0 HD1 TYR A 7 5.163 0.083 4.282 1.00 13.50 H new ATOM 0 HD2 TYR A 7 7.506 3.586 4.910 1.00 64.43 H new ATOM 0 HE1 TYR A 7 3.112 1.406 4.550 1.00 72.33 H new ATOM 0 HE2 TYR A 7 5.457 4.911 5.183 1.00 22.03 H new ATOM 0 HH TYR A 7 3.248 4.914 5.209 1.00 13.20 H new ATOM 107 N PRO A 8 7.703 -1.889 2.878 1.00 51.14 N ATOM 108 CA PRO A 8 7.012 -3.147 2.579 1.00 74.24 C ATOM 109 C PRO A 8 5.780 -3.353 3.453 1.00 3.23 C ATOM 110 O PRO A 8 5.821 -3.197 4.674 1.00 44.43 O ATOM 111 CB PRO A 8 8.068 -4.213 2.881 1.00 73.03 C ATOM 112 CG PRO A 8 8.976 -3.574 3.876 1.00 23.01 C ATOM 113 CD PRO A 8 9.004 -2.111 3.530 1.00 53.33 C ATOM 0 HA PRO A 8 6.641 -3.175 1.555 1.00 74.24 H new ATOM 0 HB2 PRO A 8 7.613 -5.118 3.284 1.00 73.03 H new ATOM 0 HB3 PRO A 8 8.609 -4.502 1.980 1.00 73.03 H new ATOM 0 HG2 PRO A 8 8.612 -3.728 4.892 1.00 23.01 H new ATOM 0 HG3 PRO A 8 9.975 -4.006 3.826 1.00 23.01 H new ATOM 0 HD2 PRO A 8 9.119 -1.490 4.419 1.00 53.33 H new ATOM 0 HD3 PRO A 8 9.833 -1.871 2.864 1.00 53.33 H new ATOM 121 N PRO A 9 4.656 -3.714 2.818 1.00 64.51 N ATOM 122 CA PRO A 9 4.593 -3.902 1.365 1.00 41.40 C ATOM 123 C PRO A 9 4.719 -2.588 0.604 1.00 60.54 C ATOM 124 O PRO A 9 4.066 -1.599 0.940 1.00 71.41 O ATOM 125 CB PRO A 9 3.209 -4.517 1.146 1.00 10.15 C ATOM 126 CG PRO A 9 2.401 -4.057 2.310 1.00 55.14 C ATOM 127 CD PRO A 9 3.358 -3.965 3.466 1.00 34.04 C ATOM 0 HA PRO A 9 5.412 -4.521 0.999 1.00 41.40 H new ATOM 0 HB2 PRO A 9 2.772 -4.184 0.205 1.00 10.15 H new ATOM 0 HB3 PRO A 9 3.261 -5.605 1.106 1.00 10.15 H new ATOM 0 HG2 PRO A 9 1.939 -3.091 2.107 1.00 55.14 H new ATOM 0 HG3 PRO A 9 1.594 -4.757 2.526 1.00 55.14 H new ATOM 0 HD2 PRO A 9 3.087 -3.159 4.148 1.00 34.04 H new ATOM 0 HD3 PRO A 9 3.372 -4.885 4.050 1.00 34.04 H new ATOM 135 N PHE A 10 5.562 -2.581 -0.424 1.00 14.41 N ATOM 136 CA PHE A 10 5.773 -1.386 -1.232 1.00 22.43 C ATOM 137 C PHE A 10 4.469 -0.932 -1.883 1.00 2.30 C ATOM 138 O PHE A 10 4.342 0.215 -2.311 1.00 71.31 O ATOM 139 CB PHE A 10 6.826 -1.653 -2.309 1.00 43.44 C ATOM 140 CG PHE A 10 8.210 -1.849 -1.758 1.00 55.12 C ATOM 141 CD1 PHE A 10 8.840 -0.834 -1.054 1.00 22.10 C ATOM 142 CD2 PHE A 10 8.882 -3.047 -1.943 1.00 35.41 C ATOM 143 CE1 PHE A 10 10.114 -1.011 -0.547 1.00 33.44 C ATOM 144 CE2 PHE A 10 10.154 -3.230 -1.437 1.00 54.34 C ATOM 145 CZ PHE A 10 10.770 -2.211 -0.737 1.00 43.02 C ATOM 0 H PHE A 10 6.110 -3.390 -0.717 1.00 14.41 H new ATOM 0 HA PHE A 10 6.127 -0.592 -0.575 1.00 22.43 H new ATOM 0 HB2 PHE A 10 6.539 -2.540 -2.874 1.00 43.44 H new ATOM 0 HB3 PHE A 10 6.837 -0.818 -3.010 1.00 43.44 H new ATOM 0 HD1 PHE A 10 8.330 0.105 -0.900 1.00 22.10 H new ATOM 0 HD2 PHE A 10 8.405 -3.847 -2.490 1.00 35.41 H new ATOM 0 HE1 PHE A 10 10.595 -0.212 -0.003 1.00 33.44 H new ATOM 0 HE2 PHE A 10 10.666 -4.169 -1.588 1.00 54.34 H new ATOM 0 HZ PHE A 10 11.764 -2.353 -0.339 1.00 43.02 H new ATOM 155 N PHE A 11 3.502 -1.841 -1.954 1.00 45.54 N ATOM 156 CA PHE A 11 2.208 -1.536 -2.553 1.00 42.53 C ATOM 157 C PHE A 11 1.088 -1.671 -1.526 1.00 63.42 C ATOM 158 O PHE A 11 0.917 -2.724 -0.912 1.00 42.02 O ATOM 159 CB PHE A 11 1.941 -2.464 -3.740 1.00 22.31 C ATOM 160 CG PHE A 11 2.326 -3.893 -3.483 1.00 24.33 C ATOM 161 CD1 PHE A 11 3.609 -4.339 -3.755 1.00 54.43 C ATOM 162 CD2 PHE A 11 1.403 -4.790 -2.969 1.00 1.12 C ATOM 163 CE1 PHE A 11 3.964 -5.653 -3.520 1.00 63.14 C ATOM 164 CE2 PHE A 11 1.753 -6.106 -2.732 1.00 63.11 C ATOM 165 CZ PHE A 11 3.036 -6.538 -3.007 1.00 75.12 C ATOM 0 H PHE A 11 3.590 -2.795 -1.604 1.00 45.54 H new ATOM 0 HA PHE A 11 2.232 -0.505 -2.905 1.00 42.53 H new ATOM 0 HB2 PHE A 11 0.882 -2.421 -3.993 1.00 22.31 H new ATOM 0 HB3 PHE A 11 2.491 -2.098 -4.607 1.00 22.31 H new ATOM 0 HD1 PHE A 11 4.340 -3.652 -4.155 1.00 54.43 H new ATOM 0 HD2 PHE A 11 0.399 -4.457 -2.751 1.00 1.12 H new ATOM 0 HE1 PHE A 11 4.967 -5.988 -3.737 1.00 63.14 H new ATOM 0 HE2 PHE A 11 1.024 -6.796 -2.332 1.00 63.11 H new ATOM 0 HZ PHE A 11 3.313 -7.565 -2.821 1.00 75.12 H new ATOM 175 N ASP A 12 0.329 -0.597 -1.344 1.00 74.42 N ATOM 176 CA ASP A 12 -0.776 -0.592 -0.392 1.00 11.42 C ATOM 177 C ASP A 12 -2.117 -0.639 -1.116 1.00 33.11 C ATOM 178 O ASP A 12 -2.273 -0.064 -2.194 1.00 13.14 O ATOM 179 CB ASP A 12 -0.705 0.649 0.500 1.00 25.24 C ATOM 180 CG ASP A 12 -1.281 0.403 1.880 1.00 34.44 C ATOM 181 OD1 ASP A 12 -0.816 -0.535 2.559 1.00 55.33 O ATOM 182 OD2 ASP A 12 -2.200 1.149 2.281 1.00 62.12 O ATOM 0 H ASP A 12 0.458 0.283 -1.844 1.00 74.42 H new ATOM 0 HA ASP A 12 -0.690 -1.482 0.232 1.00 11.42 H new ATOM 0 HB2 ASP A 12 0.334 0.966 0.594 1.00 25.24 H new ATOM 0 HB3 ASP A 12 -1.246 1.467 0.024 1.00 25.24 H new ATOM 187 N CYS A 13 -3.084 -1.326 -0.517 1.00 34.43 N ATOM 188 CA CYS A 13 -4.413 -1.449 -1.105 1.00 13.41 C ATOM 189 C CYS A 13 -5.433 -1.884 -0.057 1.00 53.41 C ATOM 190 O CYS A 13 -5.272 -2.919 0.590 1.00 14.31 O ATOM 191 CB CYS A 13 -4.392 -2.452 -2.259 1.00 44.31 C ATOM 192 SG CYS A 13 -5.914 -2.467 -3.260 1.00 73.44 S ATOM 0 H CYS A 13 -2.972 -1.806 0.376 1.00 34.43 H new ATOM 0 HA CYS A 13 -4.706 -0.471 -1.488 1.00 13.41 H new ATOM 0 HB2 CYS A 13 -3.546 -2.226 -2.908 1.00 44.31 H new ATOM 0 HB3 CYS A 13 -4.226 -3.451 -1.855 1.00 44.31 H new ATOM 197 N LYS A 14 -6.483 -1.087 0.106 1.00 23.33 N ATOM 198 CA LYS A 14 -7.532 -1.389 1.072 1.00 55.00 C ATOM 199 C LYS A 14 -8.850 -1.693 0.369 1.00 2.21 C ATOM 200 O LYS A 14 -9.783 -0.890 0.373 1.00 11.14 O ATOM 201 CB LYS A 14 -7.716 -0.216 2.039 1.00 5.10 C ATOM 202 CG LYS A 14 -8.249 -0.627 3.400 1.00 50.23 C ATOM 203 CD LYS A 14 -7.949 0.424 4.456 1.00 34.33 C ATOM 204 CE LYS A 14 -8.636 0.101 5.775 1.00 5.53 C ATOM 205 NZ LYS A 14 -9.634 1.140 6.151 1.00 41.24 N ATOM 0 H LYS A 14 -6.630 -0.225 -0.420 1.00 23.33 H new ATOM 0 HA LYS A 14 -7.229 -2.272 1.634 1.00 55.00 H new ATOM 0 HB2 LYS A 14 -6.759 0.289 2.170 1.00 5.10 H new ATOM 0 HB3 LYS A 14 -8.399 0.507 1.594 1.00 5.10 H new ATOM 0 HG2 LYS A 14 -9.326 -0.785 3.338 1.00 50.23 H new ATOM 0 HG3 LYS A 14 -7.804 -1.577 3.694 1.00 50.23 H new ATOM 0 HD2 LYS A 14 -6.872 0.488 4.612 1.00 34.33 H new ATOM 0 HD3 LYS A 14 -8.279 1.401 4.103 1.00 34.33 H new ATOM 0 HE2 LYS A 14 -9.131 -0.867 5.699 1.00 5.53 H new ATOM 0 HE3 LYS A 14 -7.887 0.015 6.563 1.00 5.53 H new ATOM 0 HZ1 LYS A 14 -10.079 0.883 7.055 1.00 41.24 H new ATOM 0 HZ2 LYS A 14 -9.158 2.059 6.249 1.00 41.24 H new ATOM 0 HZ3 LYS A 14 -10.363 1.205 5.412 1.00 41.24 H new ATOM 219 N PRO A 15 -8.931 -2.882 -0.249 1.00 75.54 N ATOM 220 CA PRO A 15 -10.132 -3.320 -0.966 1.00 22.41 C ATOM 221 C PRO A 15 -11.293 -3.621 -0.024 1.00 72.42 C ATOM 222 O PRO A 15 -11.088 -3.933 1.148 1.00 35.43 O ATOM 223 CB PRO A 15 -9.675 -4.597 -1.676 1.00 14.41 C ATOM 224 CG PRO A 15 -8.545 -5.106 -0.849 1.00 70.14 C ATOM 225 CD PRO A 15 -7.858 -3.889 -0.294 1.00 75.25 C ATOM 0 HA PRO A 15 -10.506 -2.551 -1.641 1.00 22.41 H new ATOM 0 HB2 PRO A 15 -10.482 -5.327 -1.736 1.00 14.41 H new ATOM 0 HB3 PRO A 15 -9.356 -4.390 -2.697 1.00 14.41 H new ATOM 0 HG2 PRO A 15 -8.907 -5.750 -0.047 1.00 70.14 H new ATOM 0 HG3 PRO A 15 -7.858 -5.702 -1.451 1.00 70.14 H new ATOM 0 HD2 PRO A 15 -7.443 -4.078 0.696 1.00 75.25 H new ATOM 0 HD3 PRO A 15 -7.033 -3.569 -0.930 1.00 75.25 H new ATOM 233 N ASN A 16 -12.512 -3.524 -0.545 1.00 22.41 N ATOM 234 CA ASN A 16 -13.707 -3.785 0.251 1.00 5.20 C ATOM 235 C ASN A 16 -13.906 -5.284 0.456 1.00 21.22 C ATOM 236 O ASN A 16 -13.670 -6.081 -0.451 1.00 65.24 O ATOM 237 CB ASN A 16 -14.938 -3.183 -0.428 1.00 30.42 C ATOM 238 CG ASN A 16 -16.225 -3.527 0.298 1.00 60.02 C ATOM 239 OD1 ASN A 16 -16.818 -4.581 0.067 1.00 44.34 O ATOM 240 ND2 ASN A 16 -16.662 -2.637 1.180 1.00 53.15 N ATOM 0 H ASN A 16 -12.699 -3.267 -1.514 1.00 22.41 H new ATOM 0 HA ASN A 16 -13.574 -3.317 1.227 1.00 5.20 H new ATOM 0 HB2 ASN A 16 -14.830 -2.099 -0.476 1.00 30.42 H new ATOM 0 HB3 ASN A 16 -14.996 -3.543 -1.455 1.00 30.42 H new ATOM 0 HD21 ASN A 16 -17.522 -2.813 1.699 1.00 53.15 H new ATOM 0 HD22 ASN A 16 -16.138 -1.777 1.339 1.00 53.15 H new TER 247 ASN A 16