USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 14 SER OG : rot -47:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.262 -1.746 -2.352 1.00 0.00 N ATOM 2 CA GLY A 11 0.732 -0.954 -3.098 1.00 0.00 C ATOM 3 C GLY A 11 2.102 -1.584 -3.042 1.00 0.00 C ATOM 4 O GLY A 11 2.394 -2.362 -2.128 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.417 -0.860 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.778 0.054 -2.686 1.00 0.00 H new ATOM 10 N PHE A 12 2.947 -1.267 -4.013 1.00 0.00 N ATOM 11 CA PHE A 12 4.298 -1.821 -4.052 1.00 0.00 C ATOM 12 C PHE A 12 5.311 -0.773 -3.606 1.00 0.00 C ATOM 13 O PHE A 12 4.994 0.418 -3.551 1.00 0.00 O ATOM 14 CB PHE A 12 4.647 -2.321 -5.464 1.00 0.00 C ATOM 15 CG PHE A 12 3.760 -3.439 -5.959 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.507 -3.176 -6.493 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.188 -4.749 -5.896 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.703 -4.200 -6.949 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.388 -5.778 -6.350 1.00 0.00 C ATOM 20 CZ PHE A 12 2.144 -5.503 -6.879 1.00 0.00 C ATOM 0 H PHE A 12 2.725 -0.633 -4.781 1.00 0.00 H new ATOM 0 HA PHE A 12 4.336 -2.669 -3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.582 -1.485 -6.160 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.682 -2.662 -5.471 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.156 -2.156 -6.553 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.162 -4.972 -5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.729 -3.980 -7.360 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.736 -6.799 -6.291 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.518 -6.307 -7.237 1.00 0.00 H new ATOM 30 N ARG A 13 6.521 -1.210 -3.282 1.00 0.00 N ATOM 31 CA ARG A 13 7.569 -0.287 -2.855 1.00 0.00 C ATOM 32 C ARG A 13 8.027 0.566 -4.029 1.00 0.00 C ATOM 33 O ARG A 13 8.170 0.074 -5.147 1.00 0.00 O ATOM 34 CB ARG A 13 8.765 -1.039 -2.251 1.00 0.00 C ATOM 35 CG ARG A 13 8.415 -1.936 -1.063 1.00 0.00 C ATOM 36 CD ARG A 13 7.696 -1.175 0.051 1.00 0.00 C ATOM 37 NE ARG A 13 8.551 -0.175 0.705 1.00 0.00 N ATOM 38 CZ ARG A 13 8.095 0.803 1.493 1.00 0.00 C ATOM 39 NH1 ARG A 13 6.797 0.902 1.755 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.942 1.673 2.026 1.00 0.00 N ATOM 0 H ARG A 13 6.802 -2.190 -3.306 1.00 0.00 H new ATOM 0 HA ARG A 13 7.152 0.359 -2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.224 -1.650 -3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.512 -0.312 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.784 -2.756 -1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.328 -2.380 -0.665 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.818 -0.680 -0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.340 -1.885 0.797 1.00 0.00 H new ATOM 0 HE ARG A 13 9.557 -0.231 0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.143 0.230 1.354 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.454 1.650 2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.941 1.595 1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.595 2.420 2.628 1.00 0.00 H new ATOM 54 N SER A 14 8.243 1.837 -3.770 1.00 0.00 N ATOM 55 CA SER A 14 8.651 2.771 -4.796 1.00 0.00 C ATOM 56 C SER A 14 10.176 2.794 -4.945 1.00 0.00 C ATOM 57 O SER A 14 10.905 2.712 -3.953 1.00 0.00 O ATOM 58 CB SER A 14 8.126 4.161 -4.456 1.00 0.00 C ATOM 59 OG SER A 14 6.712 4.136 -4.286 1.00 0.00 O ATOM 0 H SER A 14 8.141 2.252 -2.844 1.00 0.00 H new ATOM 0 HA SER A 14 8.230 2.450 -5.749 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.601 4.522 -3.544 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.390 4.859 -5.250 1.00 0.00 H new ATOM 0 HG SER A 14 6.302 3.640 -5.025 1.00 0.00 H new ATOM 65 N PRO A 15 10.688 2.897 -6.187 1.00 0.00 N ATOM 66 CA PRO A 15 9.856 2.990 -7.401 1.00 0.00 C ATOM 67 C PRO A 15 9.127 1.675 -7.709 1.00 0.00 C ATOM 68 O PRO A 15 9.736 0.608 -7.743 1.00 0.00 O ATOM 69 CB PRO A 15 10.871 3.308 -8.501 1.00 0.00 C ATOM 70 CG PRO A 15 12.161 2.766 -7.991 1.00 0.00 C ATOM 71 CD PRO A 15 12.125 2.935 -6.502 1.00 0.00 C ATOM 0 HA PRO A 15 9.068 3.736 -7.300 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.591 2.842 -9.446 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.936 4.381 -8.682 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.276 1.716 -8.261 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.006 3.301 -8.423 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.668 2.138 -5.994 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.579 3.877 -6.194 1.00 0.00 H new ATOM 79 N CYS A 16 7.830 1.762 -7.930 1.00 0.00 N ATOM 80 CA CYS A 16 7.013 0.590 -8.182 1.00 0.00 C ATOM 81 C CYS A 16 6.577 0.537 -9.667 1.00 0.00 C ATOM 82 O CYS A 16 5.858 1.423 -10.128 1.00 0.00 O ATOM 83 CB CYS A 16 5.790 0.671 -7.268 1.00 0.00 C ATOM 84 SG CYS A 16 5.306 2.398 -6.869 1.00 0.00 S ATOM 0 H CYS A 16 7.314 2.642 -7.940 1.00 0.00 H new ATOM 0 HA CYS A 16 7.582 -0.317 -7.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.951 0.166 -7.747 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.999 0.135 -6.342 1.00 0.00 H new ATOM 89 N ALA A 17 7.012 -0.488 -10.417 1.00 0.00 N ATOM 90 CA ALA A 17 6.661 -0.589 -11.818 1.00 0.00 C ATOM 91 C ALA A 17 6.202 -2.002 -12.175 1.00 0.00 C ATOM 92 O ALA A 17 6.771 -2.978 -11.692 1.00 0.00 O ATOM 93 CB ALA A 17 7.845 -0.181 -12.680 1.00 0.00 C ATOM 0 H ALA A 17 7.601 -1.245 -10.069 1.00 0.00 H new ATOM 0 HA ALA A 17 5.829 0.088 -12.011 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.573 -0.260 -13.733 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.123 0.848 -12.453 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.689 -0.839 -12.473 1.00 0.00 H new ATOM 99 N PRO A 18 5.155 -2.134 -13.013 1.00 0.00 N ATOM 100 CA PRO A 18 4.396 -1.014 -13.535 1.00 0.00 C ATOM 101 C PRO A 18 3.157 -0.738 -12.680 1.00 0.00 C ATOM 102 O PRO A 18 2.459 0.255 -12.873 1.00 0.00 O ATOM 103 CB PRO A 18 3.981 -1.499 -14.937 1.00 0.00 C ATOM 104 CG PRO A 18 4.207 -2.996 -14.948 1.00 0.00 C ATOM 105 CD PRO A 18 4.663 -3.394 -13.563 1.00 0.00 C ATOM 0 HA PRO A 18 4.965 -0.085 -13.544 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.936 -1.261 -15.138 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.574 -1.010 -15.710 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.290 -3.521 -15.216 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.957 -3.266 -15.691 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.845 -3.803 -12.969 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.444 -4.154 -13.596 1.00 0.00 H new ATOM 113 N PHE A 19 2.900 -1.625 -11.731 1.00 0.00 N ATOM 114 CA PHE A 19 1.751 -1.498 -10.855 1.00 0.00 C ATOM 115 C PHE A 19 2.203 -1.026 -9.492 1.00 0.00 C ATOM 116 O PHE A 19 3.202 -1.511 -8.964 1.00 0.00 O ATOM 117 CB PHE A 19 1.022 -2.843 -10.711 1.00 0.00 C ATOM 118 CG PHE A 19 0.916 -3.625 -11.988 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.560 -4.847 -12.119 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.185 -3.139 -13.060 1.00 0.00 C ATOM 121 CE1 PHE A 19 1.476 -5.569 -13.291 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.097 -3.856 -14.236 1.00 0.00 C ATOM 123 CZ PHE A 19 0.745 -5.072 -14.352 1.00 0.00 C ATOM 0 H PHE A 19 3.478 -2.446 -11.549 1.00 0.00 H new ATOM 0 HA PHE A 19 1.064 -0.773 -11.291 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.543 -3.448 -9.969 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.019 -2.660 -10.325 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.135 -5.238 -11.292 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.321 -2.189 -12.974 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.980 -6.520 -13.379 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.477 -3.468 -15.064 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.679 -5.633 -15.272 1.00 0.00 H new ATOM 133 N CYS A 20 1.495 -0.082 -8.931 1.00 0.00 N ATOM 134 CA CYS A 20 1.826 0.414 -7.625 1.00 0.00 C ATOM 135 C CYS A 20 0.582 0.456 -6.752 1.00 0.00 C ATOM 136 O CYS A 20 0.036 1.521 -6.476 1.00 0.00 O ATOM 137 CB CYS A 20 2.469 1.794 -7.717 1.00 0.00 C ATOM 138 SG CYS A 20 3.389 2.266 -6.222 1.00 0.00 S ATOM 0 H CYS A 20 0.682 0.359 -9.361 1.00 0.00 H new ATOM 0 HA CYS A 20 2.549 -0.262 -7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.145 1.815 -8.572 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.693 2.536 -7.906 1.00 0.00 H new HETATM 143 N NH2 A 21 0.131 -0.702 -6.323 1.00 0.00 N TER 146 NH2 A 21