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= -0.626 (180deg=-0.626) USER MOD Single : A 4 THR OG1 : rot -64:sc= 0.48 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.992 1.236 0.150 1.00 52.12 N ATOM 2 CA GLY A 1 1.933 0.132 0.124 1.00 31.22 C ATOM 3 C GLY A 1 3.324 0.565 -0.296 1.00 34.24 C ATOM 4 O GLY A 1 4.021 -0.164 -1.002 1.00 1.42 O ATOM 0 H2 GLY A 1 0.057 0.888 0.443 1.00 52.12 H new ATOM 0 HA2 GLY A 1 1.981 -0.324 1.113 1.00 31.22 H new ATOM 0 HA3 GLY A 1 1.571 -0.633 -0.563 1.00 31.22 H new ATOM 8 N ARG A 2 3.727 1.754 0.138 1.00 5.33 N ATOM 9 CA ARG A 2 5.043 2.284 -0.199 1.00 51.44 C ATOM 10 C ARG A 2 6.124 1.651 0.671 1.00 63.52 C ATOM 11 O ARG A 2 5.827 0.999 1.673 1.00 45.22 O ATOM 12 CB ARG A 2 5.063 3.805 -0.029 1.00 74.44 C ATOM 13 CG ARG A 2 4.601 4.562 -1.264 1.00 30.50 C ATOM 14 CD ARG A 2 3.092 4.749 -1.271 1.00 31.42 C ATOM 15 NE ARG A 2 2.670 5.757 -2.239 1.00 12.31 N ATOM 16 CZ ARG A 2 2.751 7.065 -2.020 1.00 42.15 C ATOM 17 NH1 ARG A 2 3.237 7.520 -0.874 1.00 12.03 N ATOM 18 NH2 ARG A 2 2.347 7.921 -2.950 1.00 72.35 N ATOM 0 H ARG A 2 3.162 2.369 0.724 1.00 5.33 H new ATOM 0 HA ARG A 2 5.249 2.038 -1.241 1.00 51.44 H new ATOM 0 HB2 ARG A 2 4.426 4.076 0.813 1.00 74.44 H new ATOM 0 HB3 ARG A 2 6.075 4.121 0.223 1.00 74.44 H new ATOM 0 HG2 ARG A 2 5.089 5.536 -1.299 1.00 30.50 H new ATOM 0 HG3 ARG A 2 4.906 4.020 -2.159 1.00 30.50 H new ATOM 0 HD2 ARG A 2 2.610 3.799 -1.503 1.00 31.42 H new ATOM 0 HD3 ARG A 2 2.758 5.041 -0.275 1.00 31.42 H new ATOM 0 HE ARG A 2 2.292 5.440 -3.132 1.00 12.31 H new ATOM 0 HH11 ARG A 2 3.550 6.865 -0.157 1.00 12.03 H new ATOM 0 HH12 ARG A 2 3.298 8.525 -0.709 1.00 12.03 H new ATOM 0 HH21 ARG A 2 1.974 7.575 -3.834 1.00 72.35 H new ATOM 0 HH22 ARG A 2 2.410 8.925 -2.781 1.00 72.35 H new ATOM 32 N CYS A 3 7.380 1.845 0.281 1.00 54.11 N ATOM 33 CA CYS A 3 8.506 1.292 1.023 1.00 11.45 C ATOM 34 C CYS A 3 9.590 2.346 1.232 1.00 14.31 C ATOM 35 O CYS A 3 9.522 3.442 0.674 1.00 64.03 O ATOM 36 CB CYS A 3 9.088 0.086 0.285 1.00 61.24 C ATOM 37 SG CYS A 3 8.338 -1.507 0.755 1.00 42.54 S ATOM 0 H CYS A 3 7.643 2.382 -0.546 1.00 54.11 H new ATOM 0 HA CYS A 3 8.143 0.971 1.999 1.00 11.45 H new ATOM 0 HB2 CYS A 3 8.960 0.233 -0.787 1.00 61.24 H new ATOM 0 HB3 CYS A 3 10.160 0.040 0.475 1.00 61.24 H new ATOM 42 N THR A 4 10.589 2.007 2.040 1.00 4.32 N ATOM 43 CA THR A 4 11.687 2.923 2.324 1.00 40.11 C ATOM 44 C THR A 4 12.981 2.450 1.671 1.00 33.43 C ATOM 45 O THR A 4 13.516 1.400 2.025 1.00 22.33 O ATOM 46 CB THR A 4 11.915 3.074 3.840 1.00 43.13 C ATOM 47 OG1 THR A 4 11.967 1.784 4.458 1.00 34.33 O ATOM 48 CG2 THR A 4 10.808 3.902 4.474 1.00 42.41 C ATOM 0 H THR A 4 10.661 1.104 2.510 1.00 4.32 H new ATOM 0 HA THR A 4 11.407 3.891 1.908 1.00 40.11 H new ATOM 0 HB THR A 4 12.864 3.588 3.993 1.00 43.13 H new ATOM 0 HG1 THR A 4 11.100 1.338 4.358 1.00 34.33 H new ATOM 0 HG21 THR A 4 10.991 3.995 5.545 1.00 42.41 H new ATOM 0 HG22 THR A 4 10.791 4.894 4.022 1.00 42.41 H new ATOM 0 HG23 THR A 4 9.848 3.412 4.311 1.00 42.41 H new ATOM 56 N GLN A 5 13.478 3.231 0.718 1.00 74.12 N ATOM 57 CA GLN A 5 14.709 2.890 0.016 1.00 25.02 C ATOM 58 C GLN A 5 15.847 2.645 1.002 1.00 43.23 C ATOM 59 O GLN A 5 16.697 1.782 0.782 1.00 12.40 O ATOM 60 CB GLN A 5 15.093 4.006 -0.957 1.00 11.43 C ATOM 61 CG GLN A 5 14.366 3.928 -2.289 1.00 52.44 C ATOM 62 CD GLN A 5 15.062 3.018 -3.282 1.00 2.13 C ATOM 63 OE1 GLN A 5 14.833 1.808 -3.299 1.00 54.52 O ATOM 64 NE2 GLN A 5 15.919 3.596 -4.115 1.00 40.14 N ATOM 0 H GLN A 5 13.047 4.104 0.414 1.00 74.12 H new ATOM 0 HA GLN A 5 14.535 1.972 -0.546 1.00 25.02 H new ATOM 0 HB2 GLN A 5 14.882 4.970 -0.493 1.00 11.43 H new ATOM 0 HB3 GLN A 5 16.167 3.967 -1.136 1.00 11.43 H new ATOM 0 HG2 GLN A 5 13.350 3.569 -2.124 1.00 52.44 H new ATOM 0 HG3 GLN A 5 14.285 4.929 -2.714 1.00 52.44 H new ATOM 0 HE21 GLN A 5 16.078 4.602 -4.066 1.00 40.14 H new ATOM 0 HE22 GLN A 5 16.418 3.034 -4.804 1.00 40.14 H new ATOM 73 N ALA A 6 15.857 3.411 2.088 1.00 25.52 N ATOM 74 CA ALA A 6 16.890 3.275 3.108 1.00 10.42 C ATOM 75 C ALA A 6 16.403 2.418 4.272 1.00 44.14 C ATOM 76 O ALA A 6 15.351 1.785 4.191 1.00 55.53 O ATOM 77 CB ALA A 6 17.323 4.647 3.605 1.00 22.45 C ATOM 0 H ALA A 6 15.162 4.132 2.284 1.00 25.52 H new ATOM 0 HA ALA A 6 17.748 2.776 2.658 1.00 10.42 H new ATOM 0 HB1 ALA A 6 18.095 4.531 4.366 1.00 22.45 H new ATOM 0 HB2 ALA A 6 17.719 5.227 2.772 1.00 22.45 H new ATOM 0 HB3 ALA A 6 16.466 5.166 4.033 1.00 22.45 H new ATOM 83 N TRP A 7 17.176 2.401 5.351 1.00 3.34 N ATOM 84 CA TRP A 7 16.824 1.620 6.531 1.00 14.15 C ATOM 85 C TRP A 7 16.314 2.523 7.649 1.00 34.24 C ATOM 86 O TRP A 7 16.543 3.732 7.656 1.00 12.41 O ATOM 87 CB TRP A 7 18.032 0.818 7.018 1.00 41.53 C ATOM 88 CG TRP A 7 18.069 -0.582 6.485 1.00 43.11 C ATOM 89 CD1 TRP A 7 17.572 -1.018 5.290 1.00 12.21 C ATOM 90 CD2 TRP A 7 18.633 -1.729 7.130 1.00 73.42 C ATOM 91 NE1 TRP A 7 17.792 -2.367 5.153 1.00 31.24 N ATOM 92 CE2 TRP A 7 18.442 -2.827 6.268 1.00 72.21 C ATOM 93 CE3 TRP A 7 19.282 -1.936 8.350 1.00 35.10 C ATOM 94 CZ2 TRP A 7 18.876 -4.110 6.590 1.00 33.31 C ATOM 95 CZ3 TRP A 7 19.711 -3.210 8.668 1.00 23.34 C ATOM 96 CH2 TRP A 7 19.508 -4.284 7.791 1.00 11.13 C ATOM 0 H TRP A 7 18.051 2.919 5.434 1.00 3.34 H new ATOM 0 HA TRP A 7 16.027 0.930 6.254 1.00 14.15 H new ATOM 0 HB2 TRP A 7 18.945 1.335 6.724 1.00 41.53 H new ATOM 0 HB3 TRP A 7 18.022 0.784 8.107 1.00 41.53 H new ATOM 0 HD1 TRP A 7 17.078 -0.394 4.560 1.00 12.21 H new ATOM 0 HE1 TRP A 7 17.516 -2.934 4.351 1.00 31.24 H new ATOM 0 HE3 TRP A 7 19.445 -1.115 9.032 1.00 35.10 H new ATOM 0 HZ2 TRP A 7 18.719 -4.939 5.916 1.00 33.31 H new ATOM 0 HZ3 TRP A 7 20.212 -3.381 9.609 1.00 23.34 H new ATOM 0 HH2 TRP A 7 19.857 -5.268 8.068 1.00 11.13 H new ATOM 107 N PRO A 8 15.605 1.924 8.618 1.00 3.14 N ATOM 108 CA PRO A 8 15.326 0.485 8.621 1.00 53.13 C ATOM 109 C PRO A 8 14.348 0.083 7.522 1.00 35.12 C ATOM 110 O PRO A 8 13.658 0.917 6.936 1.00 50.33 O ATOM 111 CB PRO A 8 14.708 0.246 10.001 1.00 51.03 C ATOM 112 CG PRO A 8 14.124 1.561 10.387 1.00 33.11 C ATOM 113 CD PRO A 8 15.022 2.606 9.786 1.00 25.02 C ATOM 0 HA PRO A 8 16.223 -0.105 8.433 1.00 53.13 H new ATOM 0 HB2 PRO A 8 13.944 -0.531 9.964 1.00 51.03 H new ATOM 0 HB3 PRO A 8 15.459 -0.080 10.720 1.00 51.03 H new ATOM 0 HG2 PRO A 8 13.105 1.660 10.013 1.00 33.11 H new ATOM 0 HG3 PRO A 8 14.077 1.664 11.471 1.00 33.11 H new ATOM 0 HD2 PRO A 8 14.464 3.496 9.495 1.00 25.02 H new ATOM 0 HD3 PRO A 8 15.791 2.928 10.489 1.00 25.02 H new ATOM 121 N PRO A 9 14.284 -1.226 7.236 1.00 53.13 N ATOM 122 CA PRO A 9 13.392 -1.768 6.206 1.00 31.34 C ATOM 123 C PRO A 9 11.924 -1.685 6.609 1.00 55.21 C ATOM 124 O PRO A 9 11.339 -2.667 7.068 1.00 43.14 O ATOM 125 CB PRO A 9 13.832 -3.230 6.090 1.00 2.30 C ATOM 126 CG PRO A 9 14.437 -3.550 7.413 1.00 11.24 C ATOM 127 CD PRO A 9 15.077 -2.277 7.895 1.00 73.00 C ATOM 0 HA PRO A 9 13.463 -1.211 5.272 1.00 31.34 H new ATOM 0 HB2 PRO A 9 12.986 -3.882 5.874 1.00 2.30 H new ATOM 0 HB3 PRO A 9 14.552 -3.364 5.283 1.00 2.30 H new ATOM 0 HG2 PRO A 9 13.679 -3.896 8.115 1.00 11.24 H new ATOM 0 HG3 PRO A 9 15.175 -4.347 7.322 1.00 11.24 H new ATOM 0 HD2 PRO A 9 15.034 -2.192 8.981 1.00 73.00 H new ATOM 0 HD3 PRO A 9 16.128 -2.224 7.613 1.00 73.00 H new ATOM 135 N ILE A 10 11.333 -0.507 6.434 1.00 20.42 N ATOM 136 CA ILE A 10 9.932 -0.297 6.778 1.00 22.40 C ATOM 137 C ILE A 10 9.112 0.065 5.545 1.00 73.33 C ATOM 138 O ILE A 10 9.615 0.692 4.613 1.00 44.43 O ATOM 139 CB ILE A 10 9.772 0.814 7.832 1.00 52.10 C ATOM 140 CG1 ILE A 10 10.154 2.171 7.236 1.00 34.23 C ATOM 141 CG2 ILE A 10 10.621 0.509 9.057 1.00 42.22 C ATOM 142 CD1 ILE A 10 8.994 3.138 7.143 1.00 60.54 C ATOM 0 H ILE A 10 11.803 0.316 6.056 1.00 20.42 H new ATOM 0 HA ILE A 10 9.564 -1.236 7.193 1.00 22.40 H new ATOM 0 HB ILE A 10 8.727 0.855 8.140 1.00 52.10 H new ATOM 0 HG12 ILE A 10 10.941 2.617 7.844 1.00 34.23 H new ATOM 0 HG13 ILE A 10 10.569 2.017 6.240 1.00 34.23 H new ATOM 0 HG21 ILE A 10 10.497 1.304 9.793 1.00 42.22 H new ATOM 0 HG22 ILE A 10 10.306 -0.440 9.491 1.00 42.22 H new ATOM 0 HG23 ILE A 10 11.669 0.444 8.766 1.00 42.22 H new ATOM 0 HD11 ILE A 10 9.338 4.078 6.712 1.00 60.54 H new ATOM 0 HD12 ILE A 10 8.215 2.712 6.511 1.00 60.54 H new ATOM 0 HD13 ILE A 10 8.592 3.321 8.140 1.00 60.54 H new ATOM 154 N CYS A 11 7.844 -0.334 5.546 1.00 0.44 N ATOM 155 CA CYS A 11 6.952 -0.051 4.429 1.00 55.40 C ATOM 156 C CYS A 11 5.551 0.297 4.926 1.00 43.52 C ATOM 157 O CYS A 11 5.065 -0.279 5.899 1.00 71.12 O ATOM 158 CB CYS A 11 6.885 -1.253 3.485 1.00 45.42 C ATOM 159 SG CYS A 11 8.486 -1.702 2.740 1.00 41.00 S ATOM 0 H CYS A 11 7.412 -0.855 6.309 1.00 0.44 H new ATOM 0 HA CYS A 11 7.350 0.807 3.887 1.00 55.40 H new ATOM 0 HB2 CYS A 11 6.498 -2.112 4.034 1.00 45.42 H new ATOM 0 HB3 CYS A 11 6.173 -1.037 2.688 1.00 45.42 H new ATOM 164 N PHE A 12 4.908 1.244 4.250 1.00 3.24 N ATOM 165 CA PHE A 12 3.564 1.670 4.623 1.00 43.21 C ATOM 166 C PHE A 12 2.523 0.658 4.154 1.00 23.31 C ATOM 167 O PHE A 12 2.769 -0.156 3.263 1.00 30.04 O ATOM 168 CB PHE A 12 3.259 3.046 4.027 1.00 72.11 C ATOM 169 CG PHE A 12 3.713 4.188 4.891 1.00 61.35 C ATOM 170 CD1 PHE A 12 3.312 4.275 6.214 1.00 51.22 C ATOM 171 CD2 PHE A 12 4.541 5.174 4.379 1.00 61.22 C ATOM 172 CE1 PHE A 12 3.728 5.324 7.011 1.00 4.44 C ATOM 173 CE2 PHE A 12 4.961 6.225 5.172 1.00 62.03 C ATOM 174 CZ PHE A 12 4.553 6.301 6.489 1.00 4.12 C ATOM 0 H PHE A 12 5.296 1.731 3.442 1.00 3.24 H new ATOM 0 HA PHE A 12 3.518 1.734 5.710 1.00 43.21 H new ATOM 0 HB2 PHE A 12 3.740 3.125 3.052 1.00 72.11 H new ATOM 0 HB3 PHE A 12 2.185 3.131 3.861 1.00 72.11 H new ATOM 0 HD1 PHE A 12 2.667 3.514 6.627 1.00 51.22 H new ATOM 0 HD2 PHE A 12 4.862 5.121 3.349 1.00 61.22 H new ATOM 0 HE1 PHE A 12 3.408 5.380 8.041 1.00 4.44 H new ATOM 0 HE2 PHE A 12 5.608 6.986 4.762 1.00 62.03 H new ATOM 0 HZ PHE A 12 4.878 7.123 7.110 1.00 4.12 H new ATOM 184 N PRO A 13 1.332 0.708 4.768 1.00 72.40 N ATOM 185 CA PRO A 13 0.229 -0.198 4.431 1.00 41.52 C ATOM 186 C PRO A 13 -0.358 0.092 3.054 1.00 54.42 C ATOM 187 O PRO A 13 -0.702 -0.826 2.309 1.00 11.13 O ATOM 188 CB PRO A 13 -0.806 0.082 5.523 1.00 21.14 C ATOM 189 CG PRO A 13 -0.518 1.473 5.971 1.00 50.41 C ATOM 190 CD PRO A 13 0.969 1.652 5.838 1.00 22.33 C ATOM 0 HA PRO A 13 0.553 -1.238 4.389 1.00 41.52 H new ATOM 0 HB2 PRO A 13 -1.822 -0.007 5.138 1.00 21.14 H new ATOM 0 HB3 PRO A 13 -0.714 -0.626 6.347 1.00 21.14 H new ATOM 0 HG2 PRO A 13 -1.055 2.199 5.360 1.00 50.41 H new ATOM 0 HG3 PRO A 13 -0.839 1.625 7.002 1.00 50.41 H new ATOM 0 HD2 PRO A 13 1.228 2.677 5.574 1.00 22.33 H new ATOM 0 HD3 PRO A 13 1.486 1.422 6.769 1.00 22.33 H new ATOM 198 N ASP A 14 -0.470 1.374 2.721 1.00 34.45 N ATOM 199 CA ASP A 14 -1.015 1.784 1.433 1.00 51.44 C ATOM 200 C ASP A 14 -0.319 1.051 0.290 1.00 14.20 C ATOM 201 O ASP A 14 -0.954 0.314 -0.466 1.00 15.42 O ATOM 202 CB ASP A 14 -0.867 3.296 1.250 1.00 22.35 C ATOM 203 CG ASP A 14 0.442 3.820 1.808 1.00 14.41 C ATOM 204 OD1 ASP A 14 1.464 3.747 1.094 1.00 74.52 O ATOM 205 OD2 ASP A 14 0.444 4.306 2.959 1.00 74.25 O ATOM 0 H ASP A 14 -0.190 2.146 3.326 1.00 34.45 H new ATOM 0 HA ASP A 14 -2.074 1.525 1.416 1.00 51.44 H new ATOM 0 HB2 ASP A 14 -0.930 3.539 0.189 1.00 22.35 H new ATOM 0 HB3 ASP A 14 -1.697 3.802 1.743 1.00 22.35 H new TER 210 ASP A 14