USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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+ -128:sc= 0.123 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.309 1.388 5.467 1.00 0.00 N ATOM 2 CA GLY A 1 6.893 1.935 4.243 1.00 0.00 C ATOM 3 C GLY A 1 7.219 3.404 4.408 1.00 0.00 C ATOM 4 O GLY A 1 7.239 3.926 5.523 1.00 0.00 O ATOM 0 H1 GLY A 1 6.829 0.532 5.748 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.370 2.095 6.227 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.312 1.147 5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.799 1.384 3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.198 1.804 3.414 1.00 0.00 H new ATOM 10 N CYS A 2 7.487 4.074 3.291 1.00 0.00 N ATOM 11 CA CYS A 2 7.917 5.462 3.223 1.00 0.00 C ATOM 12 C CYS A 2 7.501 6.038 1.877 1.00 0.00 C ATOM 13 O CYS A 2 6.936 7.125 1.832 1.00 0.00 O ATOM 14 CB CYS A 2 9.441 5.526 3.395 1.00 0.00 C ATOM 15 SG CYS A 2 10.239 7.150 3.246 1.00 0.00 S ATOM 0 H CYS A 2 7.406 3.643 2.370 1.00 0.00 H new ATOM 0 HA CYS A 2 7.453 6.047 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.685 5.121 4.377 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.890 4.862 2.656 1.00 0.00 H new ATOM 20 N CYS A 3 7.712 5.311 0.775 1.00 0.00 N ATOM 21 CA CYS A 3 7.368 5.756 -0.571 1.00 0.00 C ATOM 22 C CYS A 3 5.851 5.988 -0.768 1.00 0.00 C ATOM 23 O CYS A 3 5.438 6.578 -1.769 1.00 0.00 O ATOM 24 CB CYS A 3 7.984 4.787 -1.584 1.00 0.00 C ATOM 25 SG CYS A 3 8.054 5.431 -3.269 1.00 0.00 S ATOM 0 H CYS A 3 8.134 4.382 0.798 1.00 0.00 H new ATOM 0 HA CYS A 3 7.797 6.744 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.994 4.533 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.407 3.862 -1.583 1.00 0.00 H new ATOM 30 N SER A 4 5.020 5.652 0.220 1.00 0.00 N ATOM 31 CA SER A 4 3.605 5.996 0.297 1.00 0.00 C ATOM 32 C SER A 4 3.396 7.491 0.634 1.00 0.00 C ATOM 33 O SER A 4 2.252 7.956 0.643 1.00 0.00 O ATOM 34 CB SER A 4 2.987 5.126 1.399 1.00 0.00 C ATOM 35 OG SER A 4 2.239 4.056 0.848 1.00 0.00 O ATOM 0 H SER A 4 5.333 5.108 1.024 1.00 0.00 H new ATOM 0 HA SER A 4 3.132 5.817 -0.669 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.776 4.730 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.342 5.737 2.030 1.00 0.00 H new ATOM 0 HG SER A 4 1.858 3.517 1.572 1.00 0.00 H new ATOM 41 N ASP A 5 4.459 8.253 0.901 1.00 0.00 N ATOM 42 CA ASP A 5 4.488 9.701 1.107 1.00 0.00 C ATOM 43 C ASP A 5 5.267 10.328 -0.054 1.00 0.00 C ATOM 44 O ASP A 5 6.407 9.917 -0.290 1.00 0.00 O ATOM 45 CB ASP A 5 5.166 9.998 2.456 1.00 0.00 C ATOM 46 CG ASP A 5 5.786 11.392 2.577 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.257 12.368 2.003 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.819 11.521 3.284 1.00 0.00 O ATOM 0 H ASP A 5 5.389 7.843 0.985 1.00 0.00 H new ATOM 0 HA ASP A 5 3.482 10.121 1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.430 9.874 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.945 9.255 2.625 1.00 0.00 H new ATOM 53 N PRO A 6 4.723 11.307 -0.801 1.00 0.00 N ATOM 54 CA PRO A 6 5.440 11.916 -1.916 1.00 0.00 C ATOM 55 C PRO A 6 6.731 12.620 -1.483 1.00 0.00 C ATOM 56 O PRO A 6 7.671 12.685 -2.271 1.00 0.00 O ATOM 57 CB PRO A 6 4.455 12.878 -2.581 1.00 0.00 C ATOM 58 CG PRO A 6 3.435 13.185 -1.486 1.00 0.00 C ATOM 59 CD PRO A 6 3.404 11.905 -0.652 1.00 0.00 C ATOM 0 HA PRO A 6 5.775 11.150 -2.615 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.954 13.784 -2.926 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.981 12.424 -3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.736 14.045 -0.888 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.455 13.414 -1.904 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.189 12.124 0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.625 11.228 -1.002 1.00 0.00 H new ATOM 67 N ARG A 7 6.865 13.075 -0.231 1.00 0.00 N ATOM 68 CA ARG A 7 8.127 13.654 0.235 1.00 0.00 C ATOM 69 C ARG A 7 9.203 12.598 0.459 1.00 0.00 C ATOM 70 O ARG A 7 10.363 12.936 0.682 1.00 0.00 O ATOM 71 CB ARG A 7 7.868 14.549 1.460 1.00 0.00 C ATOM 72 CG ARG A 7 9.059 15.441 1.844 1.00 0.00 C ATOM 73 CD ARG A 7 8.640 16.573 2.788 1.00 0.00 C ATOM 74 NE ARG A 7 8.332 16.083 4.140 1.00 0.00 N ATOM 75 CZ ARG A 7 7.710 16.750 5.118 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.075 17.892 4.886 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.732 16.253 6.344 1.00 0.00 N ATOM 0 H ARG A 7 6.123 13.053 0.469 1.00 0.00 H new ATOM 0 HA ARG A 7 8.534 14.291 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.003 15.181 1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.611 13.918 2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.828 14.835 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.502 15.864 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.440 17.312 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.766 17.080 2.379 1.00 0.00 H new ATOM 0 HE ARG A 7 8.625 15.130 4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.053 18.281 3.943 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.609 18.381 5.650 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.218 15.376 6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.263 16.747 7.103 1.00 0.00 H new ATOM 91 N CYS A 8 8.845 11.321 0.407 1.00 0.00 N ATOM 92 CA CYS A 8 9.796 10.217 0.373 1.00 0.00 C ATOM 93 C CYS A 8 10.264 9.963 -1.065 1.00 0.00 C ATOM 94 O CYS A 8 11.313 9.353 -1.243 1.00 0.00 O ATOM 95 CB CYS A 8 9.178 8.951 0.985 1.00 0.00 C ATOM 96 SG CYS A 8 10.338 7.574 1.247 1.00 0.00 S ATOM 0 H CYS A 8 7.871 11.019 0.387 1.00 0.00 H new ATOM 0 HA CYS A 8 10.666 10.487 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.727 9.212 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.372 8.608 0.336 1.00 0.00 H new ATOM 101 N ALA A 9 9.570 10.461 -2.101 1.00 0.00 N ATOM 102 CA ALA A 9 9.910 10.199 -3.503 1.00 0.00 C ATOM 103 C ALA A 9 11.294 10.732 -3.886 1.00 0.00 C ATOM 104 O ALA A 9 11.817 10.364 -4.939 1.00 0.00 O ATOM 105 CB ALA A 9 8.857 10.803 -4.440 1.00 0.00 C ATOM 0 H ALA A 9 8.753 11.060 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 9 9.928 9.115 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.130 10.596 -5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.884 10.362 -4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.808 11.881 -4.286 1.00 0.00 H new ATOM 111 N TRP A 10 11.906 11.563 -3.038 1.00 0.00 N ATOM 112 CA TRP A 10 13.295 11.965 -3.093 1.00 0.00 C ATOM 113 C TRP A 10 14.213 10.766 -3.339 1.00 0.00 C ATOM 114 O TRP A 10 15.117 10.870 -4.167 1.00 0.00 O ATOM 115 CB TRP A 10 13.628 12.647 -1.766 1.00 0.00 C ATOM 116 CG TRP A 10 13.391 14.123 -1.695 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.183 14.728 -1.649 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.380 15.193 -1.596 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.359 16.092 -1.545 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.691 16.434 -1.466 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.790 15.243 -1.572 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.364 17.652 -1.291 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.477 16.462 -1.408 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.768 17.666 -1.257 1.00 0.00 C ATOM 0 H TRP A 10 11.410 11.991 -2.256 1.00 0.00 H new ATOM 0 HA TRP A 10 13.453 12.652 -3.925 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.042 12.169 -0.981 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.678 12.459 -1.540 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.229 14.222 -1.688 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.594 16.767 -1.529 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.354 14.328 -1.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.807 18.571 -1.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.557 16.471 -1.398 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.299 18.596 -1.116 1.00 0.00 H new ATOM 135 N GLU A 11 13.984 9.634 -2.670 1.00 0.00 N ATOM 136 CA GLU A 11 14.721 8.396 -2.935 1.00 0.00 C ATOM 137 C GLU A 11 13.852 7.141 -2.952 1.00 0.00 C ATOM 138 O GLU A 11 14.252 6.116 -3.500 1.00 0.00 O ATOM 139 CB GLU A 11 15.872 8.291 -1.927 1.00 0.00 C ATOM 140 CG GLU A 11 16.825 7.121 -2.193 1.00 0.00 C ATOM 141 CD GLU A 11 18.020 7.117 -1.245 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.834 7.253 -0.011 1.00 0.00 O ATOM 143 OE2 GLU A 11 19.151 6.882 -1.729 1.00 0.00 O ATOM 0 H GLU A 11 13.285 9.549 -1.932 1.00 0.00 H new ATOM 0 HA GLU A 11 15.116 8.452 -3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.441 9.221 -1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.456 8.188 -0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.281 6.182 -2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.181 7.173 -3.222 1.00 0.00 H new ATOM 150 N CYS A 12 12.639 7.237 -2.423 1.00 0.00 N ATOM 151 CA CYS A 12 11.639 6.182 -2.304 1.00 0.00 C ATOM 152 C CYS A 12 12.276 4.907 -1.716 1.00 0.00 C ATOM 153 O CYS A 12 11.946 3.785 -2.083 1.00 0.00 O ATOM 154 CB CYS A 12 11.005 6.046 -3.697 1.00 0.00 C ATOM 155 SG CYS A 12 9.800 4.734 -4.037 1.00 0.00 S ATOM 0 H CYS A 12 12.303 8.119 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 12 10.840 6.406 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.519 6.995 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.820 5.927 -4.411 1.00 0.00 H new HETATM 160 N NH2 A 13 13.218 5.033 -0.788 1.00 0.00 N TER 163 NH2 A 13