USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.272 1.573 -0.157 1.00 0.00 N ATOM 10 CA CYS A 2 3.926 2.816 -0.532 1.00 0.00 C ATOM 11 C CYS A 2 4.332 2.721 -2.004 1.00 0.00 C ATOM 12 O CYS A 2 4.254 3.705 -2.737 1.00 0.00 O ATOM 13 CB CYS A 2 5.122 3.121 0.372 1.00 0.00 C ATOM 14 SG CYS A 2 5.741 4.840 0.273 1.00 0.00 S ATOM 0 HA CYS A 2 3.234 3.648 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.843 2.909 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.935 2.442 0.116 1.00 0.00 H new ATOM 19 N CYS A 3 4.756 1.527 -2.391 1.00 0.00 N ATOM 20 CA CYS A 3 5.175 1.291 -3.762 1.00 0.00 C ATOM 21 C CYS A 3 3.931 1.302 -4.653 1.00 0.00 C ATOM 22 O CYS A 3 4.038 1.223 -5.876 1.00 0.00 O ATOM 23 CB CYS A 3 5.961 -0.015 -3.897 1.00 0.00 C ATOM 24 SG CYS A 3 6.838 -0.222 -5.489 1.00 0.00 S ATOM 0 H CYS A 3 4.818 0.713 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 3 5.855 2.082 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.689 -0.070 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.274 -0.851 -3.765 1.00 0.00 H new ATOM 29 N SER A 4 2.779 1.401 -4.005 1.00 0.00 N ATOM 30 CA SER A 4 1.516 1.424 -4.724 1.00 0.00 C ATOM 31 C SER A 4 1.265 2.820 -5.297 1.00 0.00 C ATOM 32 O SER A 4 0.719 2.957 -6.390 1.00 0.00 O ATOM 33 CB SER A 4 0.358 1.008 -3.814 1.00 0.00 C ATOM 34 OG SER A 4 -0.815 0.688 -4.557 1.00 0.00 O ATOM 0 H SER A 4 2.694 1.466 -2.991 1.00 0.00 H new ATOM 0 HA SER A 4 1.575 0.708 -5.543 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.657 0.145 -3.218 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.136 1.816 -3.117 1.00 0.00 H new ATOM 0 HG SER A 4 -1.531 0.426 -3.941 1.00 0.00 H new ATOM 40 N ASP A 5 1.676 3.821 -4.533 1.00 0.00 N ATOM 41 CA ASP A 5 1.503 5.202 -4.951 1.00 0.00 C ATOM 42 C ASP A 5 2.689 5.619 -5.823 1.00 0.00 C ATOM 43 O ASP A 5 3.813 5.170 -5.605 1.00 0.00 O ATOM 44 CB ASP A 5 1.451 6.141 -3.744 1.00 0.00 C ATOM 45 CG ASP A 5 0.129 6.130 -2.973 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.138 5.218 -2.177 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.654 7.125 -3.221 1.00 0.00 O ATOM 0 H ASP A 5 2.129 3.703 -3.626 1.00 0.00 H new ATOM 0 HA ASP A 5 0.566 5.272 -5.503 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.256 5.873 -3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.647 7.158 -4.085 1.00 0.00 H new ATOM 52 N PRO A 6 2.390 6.495 -6.819 1.00 0.00 N ATOM 53 CA PRO A 6 3.418 6.978 -7.725 1.00 0.00 C ATOM 54 C PRO A 6 4.314 8.010 -7.038 1.00 0.00 C ATOM 55 O PRO A 6 5.474 8.178 -7.412 1.00 0.00 O ATOM 56 CB PRO A 6 2.660 7.546 -8.914 1.00 0.00 C ATOM 57 CG PRO A 6 1.240 7.783 -8.428 1.00 0.00 C ATOM 58 CD PRO A 6 1.070 7.048 -7.108 1.00 0.00 C ATOM 0 HA PRO A 6 4.100 6.191 -8.045 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.115 8.474 -9.260 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.675 6.852 -9.754 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.054 8.849 -8.298 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.520 7.421 -9.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.742 7.724 -6.318 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.320 6.261 -7.187 1.00 0.00 H new ATOM 66 N ARG A 7 3.742 8.676 -6.046 1.00 0.00 N ATOM 67 CA ARG A 7 4.474 9.688 -5.303 1.00 0.00 C ATOM 68 C ARG A 7 5.521 9.031 -4.401 1.00 0.00 C ATOM 69 O ARG A 7 6.329 9.718 -3.779 1.00 0.00 O ATOM 70 CB ARG A 7 3.530 10.532 -4.445 1.00 0.00 C ATOM 71 CG ARG A 7 4.088 11.941 -4.239 1.00 0.00 C ATOM 72 CD ARG A 7 3.150 12.782 -3.370 1.00 0.00 C ATOM 73 NE ARG A 7 1.911 13.092 -4.117 1.00 0.00 N ATOM 74 CZ ARG A 7 0.837 13.707 -3.578 1.00 0.00 C ATOM 75 NH1 ARG A 7 0.864 14.137 -2.299 1.00 0.00 N ATOM 76 NH2 ARG A 7 -0.240 13.882 -4.321 1.00 0.00 N ATOM 0 H ARG A 7 2.780 8.535 -5.739 1.00 0.00 H new ATOM 0 HA ARG A 7 4.968 10.337 -6.026 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.553 10.591 -4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.383 10.050 -3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.070 11.882 -3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.226 12.426 -5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.907 12.242 -2.455 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.646 13.706 -3.073 1.00 0.00 H new ATOM 0 HE ARG A 7 1.866 12.824 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.700 13.998 -1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.048 14.601 -1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.252 13.554 -5.287 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.060 14.345 -3.929 1.00 0.00 H new ATOM 90 N CYS A 8 5.473 7.707 -4.360 1.00 0.00 N ATOM 91 CA CYS A 8 6.408 6.950 -3.545 1.00 0.00 C ATOM 92 C CYS A 8 7.152 5.969 -4.453 1.00 0.00 C ATOM 93 O CYS A 8 8.369 5.827 -4.354 1.00 0.00 O ATOM 94 CB CYS A 8 5.701 6.235 -2.391 1.00 0.00 C ATOM 95 SG CYS A 8 6.701 4.948 -1.559 1.00 0.00 S ATOM 0 H CYS A 8 4.802 7.140 -4.878 1.00 0.00 H new ATOM 0 HA CYS A 8 7.124 7.629 -3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.401 6.977 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.788 5.777 -2.771 1.00 0.00 H new ATOM 100 N ALA A 9 6.388 5.317 -5.318 1.00 0.00 N ATOM 101 CA ALA A 9 6.960 4.353 -6.243 1.00 0.00 C ATOM 102 C ALA A 9 8.088 5.019 -7.034 1.00 0.00 C ATOM 103 O ALA A 9 8.975 4.340 -7.548 1.00 0.00 O ATOM 104 CB ALA A 9 5.859 3.802 -7.151 1.00 0.00 C ATOM 0 H ALA A 9 5.378 5.437 -5.398 1.00 0.00 H new ATOM 0 HA ALA A 9 7.389 3.510 -5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.288 3.079 -7.845 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.097 3.314 -6.544 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.407 4.620 -7.712 1.00 0.00 H new ATOM 110 N TRP A 10 8.017 6.340 -7.106 1.00 0.00 N ATOM 111 CA TRP A 10 9.021 7.105 -7.825 1.00 0.00 C ATOM 112 C TRP A 10 10.400 6.638 -7.353 1.00 0.00 C ATOM 113 O TRP A 10 11.365 6.674 -8.114 1.00 0.00 O ATOM 114 CB TRP A 10 8.804 8.608 -7.638 1.00 0.00 C ATOM 115 CG TRP A 10 8.067 9.279 -8.799 1.00 0.00 C ATOM 116 CD1 TRP A 10 7.919 8.830 -10.053 1.00 0.00 C ATOM 117 CD2 TRP A 10 7.378 10.547 -8.762 1.00 0.00 C ATOM 118 NE1 TRP A 10 7.189 9.711 -10.824 1.00 0.00 N ATOM 119 CE2 TRP A 10 6.849 10.789 -10.013 1.00 0.00 C ATOM 120 CE3 TRP A 10 7.208 11.460 -7.706 1.00 0.00 C ATOM 121 CZ2 TRP A 10 6.116 11.939 -10.326 1.00 0.00 C ATOM 122 CZ3 TRP A 10 6.473 12.605 -8.035 1.00 0.00 C ATOM 123 CH2 TRP A 10 5.934 12.863 -9.291 1.00 0.00 C ATOM 0 H TRP A 10 7.280 6.900 -6.678 1.00 0.00 H new ATOM 0 HA TRP A 10 8.942 6.930 -8.898 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.240 8.772 -6.720 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.772 9.091 -7.508 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.321 7.895 -10.415 1.00 0.00 H new ATOM 0 HE1 TRP A 10 6.944 9.594 -11.807 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.613 11.291 -6.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.712 12.105 -11.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.313 13.339 -7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.378 13.772 -9.467 1.00 0.00 H new ATOM 134 N ARG A 11 10.447 6.209 -6.100 1.00 0.00 N ATOM 135 CA ARG A 11 11.691 5.735 -5.518 1.00 0.00 C ATOM 136 C ARG A 11 11.494 4.348 -4.902 1.00 0.00 C ATOM 137 O ARG A 11 11.828 4.129 -3.739 1.00 0.00 O ATOM 138 CB ARG A 11 12.196 6.697 -4.441 1.00 0.00 C ATOM 139 CG ARG A 11 12.475 8.081 -5.029 1.00 0.00 C ATOM 140 CD ARG A 11 13.107 9.004 -3.984 1.00 0.00 C ATOM 141 NE ARG A 11 13.379 10.331 -4.579 1.00 0.00 N ATOM 142 CZ ARG A 11 13.966 11.351 -3.918 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.336 11.208 -2.627 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.173 12.490 -4.552 1.00 0.00 N ATOM 0 H ARG A 11 9.644 6.180 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 11 12.431 5.680 -6.316 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.456 6.779 -3.645 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.105 6.299 -3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.141 7.988 -5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.546 8.520 -5.392 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.439 9.110 -3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.034 8.566 -3.613 1.00 0.00 H new ATOM 0 HE ARG A 11 13.106 10.485 -5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.172 10.324 -2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.779 11.984 -2.135 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.891 12.590 -5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.615 13.271 -4.067 1.00 0.00 H new ATOM 158 N CYS A 12 10.952 3.449 -5.710 1.00 0.00 N ATOM 159 CA CYS A 12 10.707 2.089 -5.260 1.00 0.00 C ATOM 160 C CYS A 12 11.519 1.137 -6.140 1.00 0.00 C ATOM 161 O CYS A 12 11.465 1.221 -7.366 1.00 0.00 O ATOM 162 CB CYS A 12 9.215 1.749 -5.276 1.00 0.00 C ATOM 163 SG CYS A 12 8.826 -0.009 -4.950 1.00 0.00 S ATOM 0 H CYS A 12 10.675 3.636 -6.674 1.00 0.00 H new ATOM 0 HA CYS A 12 11.026 1.983 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.709 2.363 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.804 2.023 -6.248 1.00 0.00 H new