USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 Set 1.1: A 1 GLY N :NH3+ -121:sc= 0.448 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.185 -15.153 3.454 1.00 0.00 N ATOM 2 CA GLY A 1 -16.968 -14.589 4.048 1.00 0.00 C ATOM 3 C GLY A 1 -16.257 -13.677 3.064 1.00 0.00 C ATOM 4 O GLY A 1 -16.905 -13.156 2.158 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.009 -14.883 4.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.301 -14.787 2.488 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.109 -16.190 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.223 -14.030 4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.300 -15.395 4.351 1.00 0.00 H new ATOM 10 N CYS A 2 -14.942 -13.485 3.225 1.00 0.00 N ATOM 11 CA CYS A 2 -14.174 -12.458 2.530 1.00 0.00 C ATOM 12 C CYS A 2 -14.410 -12.461 1.023 1.00 0.00 C ATOM 13 O CYS A 2 -14.760 -11.425 0.470 1.00 0.00 O ATOM 14 CB CYS A 2 -12.685 -12.559 2.878 1.00 0.00 C ATOM 15 SG CYS A 2 -12.087 -11.205 3.926 1.00 0.00 S ATOM 0 H CYS A 2 -14.376 -14.053 3.855 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.537 -11.494 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.503 -13.507 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.106 -12.575 1.955 1.00 0.00 H new ATOM 20 N CYS A 3 -14.286 -13.615 0.361 1.00 0.00 N ATOM 21 CA CYS A 3 -14.465 -13.721 -1.083 1.00 0.00 C ATOM 22 C CYS A 3 -15.827 -13.219 -1.566 1.00 0.00 C ATOM 23 O CYS A 3 -15.935 -12.819 -2.726 1.00 0.00 O ATOM 24 CB CYS A 3 -14.308 -15.173 -1.519 1.00 0.00 C ATOM 25 SG CYS A 3 -12.640 -15.856 -1.404 1.00 0.00 S ATOM 0 H CYS A 3 -14.059 -14.500 0.815 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.700 -13.086 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -14.974 -15.788 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.645 -15.260 -2.552 1.00 0.00 H new ATOM 30 N SER A 4 -16.870 -13.280 -0.736 1.00 0.00 N ATOM 31 CA SER A 4 -18.208 -12.861 -1.108 1.00 0.00 C ATOM 32 C SER A 4 -18.590 -11.438 -0.699 1.00 0.00 C ATOM 33 O SER A 4 -19.564 -10.932 -1.268 1.00 0.00 O ATOM 34 CB SER A 4 -19.231 -13.919 -0.712 1.00 0.00 C ATOM 35 OG SER A 4 -19.031 -14.456 0.587 1.00 0.00 O ATOM 0 H SER A 4 -16.801 -13.626 0.221 1.00 0.00 H new ATOM 0 HA SER A 4 -18.210 -12.788 -2.196 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.229 -13.483 -0.764 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.199 -14.731 -1.439 1.00 0.00 H new ATOM 0 HG SER A 4 -19.722 -15.125 0.774 1.00 0.00 H new ATOM 41 N ASP A 5 -17.894 -10.786 0.243 1.00 0.00 N ATOM 42 CA ASP A 5 -18.387 -9.550 0.823 1.00 0.00 C ATOM 43 C ASP A 5 -17.679 -8.342 0.191 1.00 0.00 C ATOM 44 O ASP A 5 -16.453 -8.349 0.052 1.00 0.00 O ATOM 45 CB ASP A 5 -18.263 -9.584 2.343 1.00 0.00 C ATOM 46 CG ASP A 5 -16.945 -9.137 2.979 1.00 0.00 C ATOM 47 OD1 ASP A 5 -16.773 -7.907 3.171 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.185 -9.991 3.474 1.00 0.00 O ATOM 0 H ASP A 5 -16.996 -11.099 0.611 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.449 -9.445 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.057 -8.961 2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.458 -10.606 2.669 1.00 0.00 H new ATOM 53 N PRO A 6 -18.408 -7.292 -0.228 1.00 0.00 N ATOM 54 CA PRO A 6 -17.820 -6.129 -0.879 1.00 0.00 C ATOM 55 C PRO A 6 -16.796 -5.455 0.033 1.00 0.00 C ATOM 56 O PRO A 6 -17.075 -5.153 1.197 1.00 0.00 O ATOM 57 CB PRO A 6 -18.977 -5.195 -1.241 1.00 0.00 C ATOM 58 CG PRO A 6 -20.073 -5.634 -0.279 1.00 0.00 C ATOM 59 CD PRO A 6 -19.846 -7.134 -0.148 1.00 0.00 C ATOM 0 HA PRO A 6 -17.274 -6.411 -1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.711 -4.147 -1.101 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.281 -5.311 -2.281 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.989 -5.129 0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.065 -5.410 -0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.235 -7.513 0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.350 -7.683 -0.943 1.00 0.00 H new ATOM 67 N LEU A 7 -15.616 -5.228 -0.544 1.00 0.00 N ATOM 68 CA LEU A 7 -14.366 -4.678 -0.019 1.00 0.00 C ATOM 69 C LEU A 7 -13.429 -5.783 0.458 1.00 0.00 C ATOM 70 O LEU A 7 -12.236 -5.503 0.532 1.00 0.00 O ATOM 71 CB LEU A 7 -14.503 -3.598 1.074 1.00 0.00 C ATOM 72 CG LEU A 7 -15.297 -2.345 0.665 1.00 0.00 C ATOM 73 CD1 LEU A 7 -15.491 -1.426 1.875 1.00 0.00 C ATOM 74 CD2 LEU A 7 -14.585 -1.551 -0.437 1.00 0.00 C ATOM 0 H LEU A 7 -15.500 -5.459 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.940 -4.159 -0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.984 -4.044 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.505 -3.290 1.384 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.260 -2.687 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.054 -0.542 1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.039 -1.959 2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.518 -1.122 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.179 -0.675 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.605 -1.233 -0.081 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.464 -2.181 -1.319 1.00 0.00 H new ATOM 86 N CYS A 8 -13.883 -7.026 0.677 1.00 0.00 N ATOM 87 CA CYS A 8 -12.966 -8.160 0.831 1.00 0.00 C ATOM 88 C CYS A 8 -13.021 -9.131 -0.341 1.00 0.00 C ATOM 89 O CYS A 8 -12.099 -9.918 -0.519 1.00 0.00 O ATOM 90 CB CYS A 8 -13.109 -8.880 2.173 1.00 0.00 C ATOM 91 SG CYS A 8 -11.573 -9.742 2.618 1.00 0.00 S ATOM 0 H CYS A 8 -14.871 -7.268 0.751 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.970 -7.718 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.364 -8.160 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.929 -9.596 2.120 1.00 0.00 H new ATOM 96 N ALA A 9 -14.018 -9.017 -1.210 1.00 0.00 N ATOM 97 CA ALA A 9 -14.182 -9.919 -2.342 1.00 0.00 C ATOM 98 C ALA A 9 -12.916 -9.922 -3.206 1.00 0.00 C ATOM 99 O ALA A 9 -12.386 -10.980 -3.539 1.00 0.00 O ATOM 100 CB ALA A 9 -15.446 -9.555 -3.120 1.00 0.00 C ATOM 0 H ALA A 9 -14.736 -8.295 -1.149 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.315 -10.941 -1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.561 -10.234 -3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.313 -9.640 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.366 -8.531 -3.486 1.00 0.00 H new ATOM 106 N TRP A 10 -12.351 -8.744 -3.489 1.00 0.00 N ATOM 107 CA TRP A 10 -11.125 -8.600 -4.252 1.00 0.00 C ATOM 108 C TRP A 10 -9.905 -9.284 -3.613 1.00 0.00 C ATOM 109 O TRP A 10 -8.921 -9.555 -4.302 1.00 0.00 O ATOM 110 CB TRP A 10 -10.881 -7.104 -4.458 1.00 0.00 C ATOM 111 CG TRP A 10 -10.171 -6.400 -3.341 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.685 -6.130 -2.121 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.791 -5.927 -3.305 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.725 -5.524 -1.338 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.544 -5.354 -2.024 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.722 -5.926 -4.225 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -7.313 -4.773 -1.689 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.482 -5.346 -3.899 1.00 0.00 C ATOM 119 CH2 TRP A 10 -6.283 -4.747 -2.644 1.00 0.00 C ATOM 0 H TRP A 10 -12.746 -7.854 -3.185 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.253 -9.113 -5.205 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.302 -6.972 -5.372 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.843 -6.616 -4.617 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.694 -6.354 -1.807 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.872 -5.237 -0.370 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.857 -6.378 -5.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.158 -4.350 -0.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.677 -5.361 -4.619 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.342 -4.269 -2.414 1.00 0.00 H new ATOM 130 N ARG A 11 -9.944 -9.570 -2.309 1.00 0.00 N ATOM 131 CA ARG A 11 -8.923 -10.301 -1.555 1.00 0.00 C ATOM 132 C ARG A 11 -8.984 -11.806 -1.826 1.00 0.00 C ATOM 133 O ARG A 11 -8.138 -12.518 -1.290 1.00 0.00 O ATOM 134 CB ARG A 11 -9.124 -10.027 -0.046 1.00 0.00 C ATOM 135 CG ARG A 11 -7.937 -10.303 0.889 1.00 0.00 C ATOM 136 CD ARG A 11 -6.744 -9.394 0.599 1.00 0.00 C ATOM 137 NE ARG A 11 -5.711 -9.503 1.641 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.606 -8.752 1.694 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.370 -7.822 0.776 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.723 -8.927 2.669 1.00 0.00 N ATOM 0 H ARG A 11 -10.727 -9.284 -1.722 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.941 -9.953 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.408 -8.981 0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.968 -10.627 0.295 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.253 -10.165 1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.631 -11.344 0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.314 -9.655 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.083 -8.360 0.529 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.847 -10.200 2.374 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.036 -7.673 0.018 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.523 -7.256 0.829 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.886 -9.637 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.882 -8.351 2.705 1.00 0.00 H new ATOM 154 N CYS A 12 -9.954 -12.318 -2.593 1.00 0.00 N ATOM 155 CA CYS A 12 -10.209 -13.752 -2.643 1.00 0.00 C ATOM 156 C CYS A 12 -9.014 -14.512 -3.222 1.00 0.00 C ATOM 157 O CYS A 12 -8.735 -15.634 -2.808 1.00 0.00 O ATOM 158 CB CYS A 12 -11.443 -14.053 -3.494 1.00 0.00 C ATOM 159 SG CYS A 12 -12.015 -15.760 -3.331 1.00 0.00 S ATOM 0 H CYS A 12 -10.570 -11.759 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.378 -14.082 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.249 -13.377 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.214 -13.851 -4.540 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.278 -13.917 -4.146 1.00 0.00 N TER 167 NH2 A 13