USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -92:sc= 1.51 USER MOD Single : A 5 GLN : amide:sc= -0.0147 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 3.401 0.721 -1.131 1.00 35.41 C ATOM 4 O GLY A 1 4.434 0.202 -1.554 1.00 31.13 O ATOM 0 H2 GLY A 1 0.430 -0.504 -0.132 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.245 -1.027 -1.564 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.470 0.476 -2.023 1.00 45.03 H new ATOM 8 N ARG A 2 3.374 1.919 -0.558 1.00 4.34 N ATOM 9 CA ARG A 2 4.586 2.712 -0.390 1.00 1.53 C ATOM 10 C ARG A 2 5.609 1.968 0.463 1.00 44.10 C ATOM 11 O ARG A 2 5.254 1.109 1.271 1.00 55.34 O ATOM 12 CB ARG A 2 4.254 4.060 0.254 1.00 50.14 C ATOM 13 CG ARG A 2 5.314 5.124 0.021 1.00 41.05 C ATOM 14 CD ARG A 2 4.692 6.498 -0.171 1.00 54.12 C ATOM 15 NE ARG A 2 5.587 7.569 0.258 1.00 14.25 N ATOM 16 CZ ARG A 2 5.351 8.857 0.036 1.00 12.51 C ATOM 17 NH1 ARG A 2 4.254 9.233 -0.607 1.00 70.44 N ATOM 18 NH2 ARG A 2 6.213 9.774 0.458 1.00 20.52 N ATOM 0 H ARG A 2 2.527 2.362 -0.202 1.00 4.34 H new ATOM 0 HA ARG A 2 5.017 2.884 -1.376 1.00 1.53 H new ATOM 0 HB2 ARG A 2 3.302 4.416 -0.139 1.00 50.14 H new ATOM 0 HB3 ARG A 2 4.123 3.918 1.327 1.00 50.14 H new ATOM 0 HG2 ARG A 2 5.999 5.149 0.869 1.00 41.05 H new ATOM 0 HG3 ARG A 2 5.904 4.865 -0.858 1.00 41.05 H new ATOM 0 HD2 ARG A 2 4.438 6.637 -1.222 1.00 54.12 H new ATOM 0 HD3 ARG A 2 3.761 6.556 0.393 1.00 54.12 H new ATOM 0 HE ARG A 2 6.440 7.314 0.755 1.00 14.25 H new ATOM 0 HH11 ARG A 2 3.588 8.532 -0.933 1.00 70.44 H new ATOM 0 HH12 ARG A 2 4.076 10.223 -0.776 1.00 70.44 H new ATOM 0 HH21 ARG A 2 7.058 9.490 0.954 1.00 20.52 H new ATOM 0 HH22 ARG A 2 6.030 10.763 0.287 1.00 20.52 H new ATOM 32 N CYS A 3 6.882 2.303 0.277 1.00 31.35 N ATOM 33 CA CYS A 3 7.958 1.666 1.028 1.00 53.31 C ATOM 34 C CYS A 3 9.226 2.514 0.985 1.00 61.43 C ATOM 35 O CYS A 3 9.385 3.371 0.115 1.00 13.33 O ATOM 36 CB CYS A 3 8.243 0.272 0.467 1.00 23.21 C ATOM 37 SG CYS A 3 8.882 -0.908 1.699 1.00 63.40 S ATOM 0 H CYS A 3 7.193 3.012 -0.387 1.00 31.35 H new ATOM 0 HA CYS A 3 7.639 1.574 2.066 1.00 53.31 H new ATOM 0 HB2 CYS A 3 7.326 -0.129 0.037 1.00 23.21 H new ATOM 0 HB3 CYS A 3 8.965 0.359 -0.345 1.00 23.21 H new ATOM 42 N THR A 4 10.128 2.267 1.930 1.00 43.14 N ATOM 43 CA THR A 4 11.382 3.007 2.001 1.00 61.32 C ATOM 44 C THR A 4 12.480 2.306 1.209 1.00 73.25 C ATOM 45 O THR A 4 12.651 1.091 1.310 1.00 52.33 O ATOM 46 CB THR A 4 11.849 3.182 3.458 1.00 11.13 C ATOM 47 OG1 THR A 4 11.642 1.968 4.188 1.00 24.43 O ATOM 48 CG2 THR A 4 11.098 4.320 4.134 1.00 61.33 C ATOM 0 H THR A 4 10.013 1.560 2.657 1.00 43.14 H new ATOM 0 HA THR A 4 11.194 3.989 1.566 1.00 61.32 H new ATOM 0 HB THR A 4 12.912 3.423 3.449 1.00 11.13 H new ATOM 0 HG1 THR A 4 10.763 1.992 4.620 1.00 24.43 H new ATOM 0 HG21 THR A 4 11.445 4.425 5.162 1.00 61.33 H new ATOM 0 HG22 THR A 4 11.281 5.248 3.593 1.00 61.33 H new ATOM 0 HG23 THR A 4 10.030 4.103 4.132 1.00 61.33 H new ATOM 56 N GLN A 5 13.221 3.079 0.421 1.00 34.03 N ATOM 57 CA GLN A 5 14.302 2.531 -0.388 1.00 62.52 C ATOM 58 C GLN A 5 15.496 2.152 0.482 1.00 33.25 C ATOM 59 O GLN A 5 16.171 1.155 0.227 1.00 2.42 O ATOM 60 CB GLN A 5 14.733 3.540 -1.453 1.00 51.44 C ATOM 61 CG GLN A 5 13.592 4.012 -2.341 1.00 4.53 C ATOM 62 CD GLN A 5 13.196 2.982 -3.379 1.00 70.23 C ATOM 63 OE1 GLN A 5 12.086 2.450 -3.351 1.00 31.35 O ATOM 64 NE2 GLN A 5 14.104 2.694 -4.305 1.00 13.31 N ATOM 0 H GLN A 5 13.092 4.086 0.326 1.00 34.03 H new ATOM 0 HA GLN A 5 13.933 1.630 -0.879 1.00 62.52 H new ATOM 0 HB2 GLN A 5 15.182 4.404 -0.963 1.00 51.44 H new ATOM 0 HB3 GLN A 5 15.506 3.090 -2.077 1.00 51.44 H new ATOM 0 HG2 GLN A 5 12.727 4.248 -1.720 1.00 4.53 H new ATOM 0 HG3 GLN A 5 13.885 4.934 -2.843 1.00 4.53 H new ATOM 0 HE21 GLN A 5 15.012 3.159 -4.291 1.00 13.31 H new ATOM 0 HE22 GLN A 5 13.893 2.008 -5.030 1.00 13.31 H new ATOM 73 N ALA A 6 15.750 2.954 1.511 1.00 14.02 N ATOM 74 CA ALA A 6 16.861 2.702 2.420 1.00 34.15 C ATOM 75 C ALA A 6 16.362 2.199 3.771 1.00 75.12 C ATOM 76 O ALA A 6 15.167 1.966 3.954 1.00 54.32 O ATOM 77 CB ALA A 6 17.693 3.963 2.600 1.00 54.14 C ATOM 0 H ALA A 6 15.201 3.784 1.736 1.00 14.02 H new ATOM 0 HA ALA A 6 17.488 1.926 1.981 1.00 34.15 H new ATOM 0 HB1 ALA A 6 18.519 3.760 3.281 1.00 54.14 H new ATOM 0 HB2 ALA A 6 18.088 4.279 1.635 1.00 54.14 H new ATOM 0 HB3 ALA A 6 17.068 4.755 3.013 1.00 54.14 H new ATOM 83 N TRP A 7 17.283 2.033 4.712 1.00 24.41 N ATOM 84 CA TRP A 7 16.936 1.556 6.046 1.00 20.11 C ATOM 85 C TRP A 7 16.604 2.721 6.971 1.00 11.42 C ATOM 86 O TRP A 7 16.957 3.872 6.711 1.00 71.23 O ATOM 87 CB TRP A 7 18.086 0.735 6.632 1.00 11.02 C ATOM 88 CG TRP A 7 17.949 -0.737 6.388 1.00 22.41 C ATOM 89 CD1 TRP A 7 17.280 -1.339 5.361 1.00 71.30 C ATOM 90 CD2 TRP A 7 18.494 -1.793 7.188 1.00 52.22 C ATOM 91 NE1 TRP A 7 17.376 -2.705 5.474 1.00 35.41 N ATOM 92 CE2 TRP A 7 18.116 -3.009 6.586 1.00 72.01 C ATOM 93 CE3 TRP A 7 19.265 -1.829 8.352 1.00 5.12 C ATOM 94 CZ2 TRP A 7 18.483 -4.245 7.111 1.00 1.03 C ATOM 95 CZ3 TRP A 7 19.629 -3.056 8.873 1.00 71.44 C ATOM 96 CH2 TRP A 7 19.239 -4.251 8.252 1.00 14.33 C ATOM 0 H TRP A 7 18.276 2.221 4.577 1.00 24.41 H new ATOM 0 HA TRP A 7 16.054 0.922 5.960 1.00 20.11 H new ATOM 0 HB2 TRP A 7 19.026 1.081 6.202 1.00 11.02 H new ATOM 0 HB3 TRP A 7 18.141 0.915 7.706 1.00 11.02 H new ATOM 0 HD1 TRP A 7 16.753 -0.818 4.575 1.00 71.30 H new ATOM 0 HE1 TRP A 7 16.963 -3.383 4.834 1.00 35.41 H new ATOM 0 HE3 TRP A 7 19.571 -0.914 8.837 1.00 5.12 H new ATOM 0 HZ2 TRP A 7 18.182 -5.166 6.635 1.00 1.03 H new ATOM 0 HZ3 TRP A 7 20.224 -3.095 9.774 1.00 71.44 H new ATOM 0 HH2 TRP A 7 19.541 -5.194 8.682 1.00 14.33 H new ATOM 107 N PRO A 8 15.909 2.420 8.078 1.00 1.33 N ATOM 108 CA PRO A 8 15.483 1.055 8.399 1.00 60.34 C ATOM 109 C PRO A 8 14.392 0.553 7.459 1.00 20.51 C ATOM 110 O PRO A 8 13.795 1.315 6.699 1.00 72.23 O ATOM 111 CB PRO A 8 14.945 1.177 9.826 1.00 33.23 C ATOM 112 CG PRO A 8 14.529 2.602 9.954 1.00 61.30 C ATOM 113 CD PRO A 8 15.485 3.390 9.102 1.00 25.15 C ATOM 0 HA PRO A 8 16.298 0.339 8.297 1.00 60.34 H new ATOM 0 HB2 PRO A 8 14.104 0.503 9.991 1.00 33.23 H new ATOM 0 HB3 PRO A 8 15.709 0.920 10.560 1.00 33.23 H new ATOM 0 HG2 PRO A 8 13.501 2.740 9.618 1.00 61.30 H new ATOM 0 HG3 PRO A 8 14.571 2.929 10.993 1.00 61.30 H new ATOM 0 HD2 PRO A 8 15.003 4.260 8.656 1.00 25.15 H new ATOM 0 HD3 PRO A 8 16.331 3.757 9.682 1.00 25.15 H new ATOM 121 N PRO A 9 14.124 -0.761 7.511 1.00 54.41 N ATOM 122 CA PRO A 9 13.102 -1.394 6.671 1.00 1.54 C ATOM 123 C PRO A 9 11.688 -0.989 7.075 1.00 42.04 C ATOM 124 O PRO A 9 11.022 -1.696 7.831 1.00 24.33 O ATOM 125 CB PRO A 9 13.320 -2.889 6.914 1.00 21.12 C ATOM 126 CG PRO A 9 13.952 -2.966 8.261 1.00 44.11 C ATOM 127 CD PRO A 9 14.796 -1.729 8.393 1.00 4.54 C ATOM 0 HA PRO A 9 13.194 -1.100 5.625 1.00 1.54 H new ATOM 0 HB2 PRO A 9 12.378 -3.436 6.887 1.00 21.12 H new ATOM 0 HB3 PRO A 9 13.963 -3.325 6.149 1.00 21.12 H new ATOM 0 HG2 PRO A 9 13.196 -3.008 9.045 1.00 44.11 H new ATOM 0 HG3 PRO A 9 14.560 -3.866 8.356 1.00 44.11 H new ATOM 0 HD2 PRO A 9 14.832 -1.376 9.423 1.00 4.54 H new ATOM 0 HD3 PRO A 9 15.825 -1.910 8.081 1.00 4.54 H new ATOM 135 N ILE A 10 11.236 0.152 6.565 1.00 61.44 N ATOM 136 CA ILE A 10 9.900 0.648 6.871 1.00 44.40 C ATOM 137 C ILE A 10 8.992 0.571 5.649 1.00 54.41 C ATOM 138 O ILE A 10 9.158 1.325 4.689 1.00 31.22 O ATOM 139 CB ILE A 10 9.943 2.103 7.374 1.00 13.35 C ATOM 140 CG1 ILE A 10 10.997 2.255 8.473 1.00 41.43 C ATOM 141 CG2 ILE A 10 8.574 2.527 7.885 1.00 54.12 C ATOM 142 CD1 ILE A 10 10.755 1.364 9.671 1.00 53.42 C ATOM 0 H ILE A 10 11.775 0.750 5.939 1.00 61.44 H new ATOM 0 HA ILE A 10 9.499 0.011 7.659 1.00 44.40 H new ATOM 0 HB ILE A 10 10.216 2.752 6.542 1.00 13.35 H new ATOM 0 HG12 ILE A 10 11.979 2.031 8.057 1.00 41.43 H new ATOM 0 HG13 ILE A 10 11.020 3.294 8.802 1.00 41.43 H new ATOM 0 HG21 ILE A 10 8.620 3.558 8.237 1.00 54.12 H new ATOM 0 HG22 ILE A 10 7.845 2.452 7.078 1.00 54.12 H new ATOM 0 HG23 ILE A 10 8.275 1.876 8.706 1.00 54.12 H new ATOM 0 HD11 ILE A 10 11.541 1.525 10.409 1.00 53.42 H new ATOM 0 HD12 ILE A 10 9.788 1.603 10.113 1.00 53.42 H new ATOM 0 HD13 ILE A 10 10.762 0.321 9.356 1.00 53.42 H new ATOM 154 N CYS A 11 8.028 -0.343 5.691 1.00 25.14 N ATOM 155 CA CYS A 11 7.091 -0.519 4.589 1.00 51.21 C ATOM 156 C CYS A 11 5.666 -0.195 5.030 1.00 62.24 C ATOM 157 O CYS A 11 5.208 -0.657 6.075 1.00 70.32 O ATOM 158 CB CYS A 11 7.159 -1.952 4.058 1.00 50.14 C ATOM 159 SG CYS A 11 7.305 -2.067 2.245 1.00 5.24 S ATOM 0 H CYS A 11 7.876 -0.974 6.478 1.00 25.14 H new ATOM 0 HA CYS A 11 7.372 0.170 3.792 1.00 51.21 H new ATOM 0 HB2 CYS A 11 8.011 -2.457 4.513 1.00 50.14 H new ATOM 0 HB3 CYS A 11 6.264 -2.488 4.375 1.00 50.14 H new ATOM 164 N PHE A 12 4.971 0.602 4.225 1.00 34.41 N ATOM 165 CA PHE A 12 3.598 0.988 4.532 1.00 43.14 C ATOM 166 C PHE A 12 2.613 -0.070 4.043 1.00 43.21 C ATOM 167 O PHE A 12 2.926 -0.897 3.186 1.00 52.42 O ATOM 168 CB PHE A 12 3.272 2.339 3.892 1.00 13.44 C ATOM 169 CG PHE A 12 3.477 3.505 4.817 1.00 51.10 C ATOM 170 CD1 PHE A 12 2.415 4.323 5.168 1.00 21.14 C ATOM 171 CD2 PHE A 12 4.732 3.783 5.334 1.00 12.53 C ATOM 172 CE1 PHE A 12 2.600 5.396 6.019 1.00 3.33 C ATOM 173 CE2 PHE A 12 4.923 4.855 6.186 1.00 50.11 C ATOM 174 CZ PHE A 12 3.856 5.663 6.528 1.00 42.22 C ATOM 0 H PHE A 12 5.335 0.993 3.356 1.00 34.41 H new ATOM 0 HA PHE A 12 3.504 1.073 5.615 1.00 43.14 H new ATOM 0 HB2 PHE A 12 3.895 2.473 3.008 1.00 13.44 H new ATOM 0 HB3 PHE A 12 2.236 2.331 3.554 1.00 13.44 H new ATOM 0 HD1 PHE A 12 1.431 4.120 4.772 1.00 21.14 H new ATOM 0 HD2 PHE A 12 5.570 3.156 5.069 1.00 12.53 H new ATOM 0 HE1 PHE A 12 1.764 6.025 6.286 1.00 3.33 H new ATOM 0 HE2 PHE A 12 5.906 5.061 6.584 1.00 50.11 H new ATOM 0 HZ PHE A 12 4.004 6.502 7.192 1.00 42.22 H new ATOM 184 N PRO A 13 1.394 -0.045 4.601 1.00 52.31 N ATOM 185 CA PRO A 13 0.338 -0.994 4.238 1.00 75.20 C ATOM 186 C PRO A 13 -0.195 -0.758 2.829 1.00 70.12 C ATOM 187 O PRO A 13 -0.596 -1.697 2.141 1.00 32.32 O ATOM 188 CB PRO A 13 -0.755 -0.723 5.275 1.00 11.41 C ATOM 189 CG PRO A 13 -0.533 0.688 5.699 1.00 52.34 C ATOM 190 CD PRO A 13 0.952 0.913 5.629 1.00 60.14 C ATOM 0 HA PRO A 13 0.698 -2.023 4.237 1.00 75.20 H new ATOM 0 HB2 PRO A 13 -1.749 -0.856 4.847 1.00 11.41 H new ATOM 0 HB3 PRO A 13 -0.678 -1.407 6.120 1.00 11.41 H new ATOM 0 HG2 PRO A 13 -1.064 1.380 5.045 1.00 52.34 H new ATOM 0 HG3 PRO A 13 -0.906 0.855 6.710 1.00 52.34 H new ATOM 0 HD2 PRO A 13 1.190 1.940 5.351 1.00 60.14 H new ATOM 0 HD3 PRO A 13 1.433 0.723 6.589 1.00 60.14 H new ATOM 198 N ASP A 14 -0.196 0.501 2.405 1.00 64.21 N ATOM 199 CA ASP A 14 -0.678 0.860 1.076 1.00 23.02 C ATOM 200 C ASP A 14 -0.004 0.008 0.005 1.00 31.21 C ATOM 201 O ASP A 14 -0.659 -0.782 -0.677 1.00 13.23 O ATOM 202 CB ASP A 14 -0.422 2.343 0.801 1.00 32.32 C ATOM 203 CG ASP A 14 -0.447 2.670 -0.679 1.00 32.31 C ATOM 204 OD1 ASP A 14 0.628 2.632 -1.314 1.00 10.15 O ATOM 205 OD2 ASP A 14 -1.542 2.962 -1.203 1.00 51.30 O ATOM 0 H ASP A 14 0.132 1.290 2.962 1.00 64.21 H new ATOM 0 HA ASP A 14 -1.751 0.672 1.042 1.00 23.02 H new ATOM 0 HB2 ASP A 14 -1.175 2.940 1.315 1.00 32.32 H new ATOM 0 HB3 ASP A 14 0.546 2.625 1.216 1.00 32.32 H new TER 210 ASP A 14