USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 Set 1.1: A 1 GLY N :NH3+ 171:sc= 0.703 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 6:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.832 -14.542 3.858 1.00 0.00 N ATOM 2 CA GLY A 1 -17.380 -14.744 3.924 1.00 0.00 C ATOM 3 C GLY A 1 -16.626 -13.619 3.232 1.00 0.00 C ATOM 4 O GLY A 1 -17.233 -12.707 2.667 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.317 -15.395 4.202 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.097 -13.730 4.452 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.112 -14.357 2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.068 -14.805 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.123 -15.695 3.458 1.00 0.00 H new ATOM 10 N CYS A 2 -15.293 -13.686 3.249 1.00 0.00 N ATOM 11 CA CYS A 2 -14.415 -12.676 2.676 1.00 0.00 C ATOM 12 C CYS A 2 -14.577 -12.580 1.158 1.00 0.00 C ATOM 13 O CYS A 2 -14.678 -11.482 0.626 1.00 0.00 O ATOM 14 CB CYS A 2 -12.960 -12.943 3.091 1.00 0.00 C ATOM 15 SG CYS A 2 -12.125 -11.544 3.888 1.00 0.00 S ATOM 0 H CYS A 2 -14.787 -14.464 3.672 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.703 -11.703 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.942 -13.794 3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.392 -13.230 2.206 1.00 0.00 H new ATOM 20 N CYS A 3 -14.630 -13.706 0.436 1.00 0.00 N ATOM 21 CA CYS A 3 -14.784 -13.649 -1.016 1.00 0.00 C ATOM 22 C CYS A 3 -16.139 -13.069 -1.445 1.00 0.00 C ATOM 23 O CYS A 3 -16.279 -12.681 -2.608 1.00 0.00 O ATOM 24 CB CYS A 3 -14.613 -15.024 -1.654 1.00 0.00 C ATOM 25 SG CYS A 3 -13.069 -15.914 -1.350 1.00 0.00 S ATOM 0 H CYS A 3 -14.570 -14.647 0.826 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.996 -12.983 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.434 -15.655 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.725 -14.908 -2.732 1.00 0.00 H new ATOM 30 N SER A 4 -17.151 -13.081 -0.573 1.00 0.00 N ATOM 31 CA SER A 4 -18.482 -12.580 -0.868 1.00 0.00 C ATOM 32 C SER A 4 -18.709 -11.146 -0.388 1.00 0.00 C ATOM 33 O SER A 4 -19.566 -10.472 -0.961 1.00 0.00 O ATOM 34 CB SER A 4 -19.539 -13.564 -0.352 1.00 0.00 C ATOM 35 OG SER A 4 -19.406 -13.813 1.040 1.00 0.00 O ATOM 0 H SER A 4 -17.059 -13.448 0.374 1.00 0.00 H new ATOM 0 HA SER A 4 -18.582 -12.518 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.533 -13.166 -0.555 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.455 -14.504 -0.897 1.00 0.00 H new ATOM 0 HG SER A 4 -18.714 -13.228 1.412 1.00 0.00 H new ATOM 41 N ASP A 5 -18.045 -10.665 0.671 1.00 0.00 N ATOM 42 CA ASP A 5 -18.243 -9.305 1.137 1.00 0.00 C ATOM 43 C ASP A 5 -17.486 -8.372 0.183 1.00 0.00 C ATOM 44 O ASP A 5 -16.296 -8.587 -0.047 1.00 0.00 O ATOM 45 CB ASP A 5 -17.877 -9.140 2.611 1.00 0.00 C ATOM 46 CG ASP A 5 -16.422 -8.842 2.976 1.00 0.00 C ATOM 47 OD1 ASP A 5 -15.990 -7.678 2.830 1.00 0.00 O ATOM 48 OD2 ASP A 5 -15.775 -9.710 3.605 1.00 0.00 O ATOM 0 H ASP A 5 -17.370 -11.203 1.214 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.299 -9.037 1.110 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.491 -8.336 3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.167 -10.054 3.128 1.00 0.00 H new ATOM 53 N PRO A 6 -18.148 -7.395 -0.461 1.00 0.00 N ATOM 54 CA PRO A 6 -17.595 -6.648 -1.594 1.00 0.00 C ATOM 55 C PRO A 6 -16.577 -5.574 -1.186 1.00 0.00 C ATOM 56 O PRO A 6 -16.424 -4.556 -1.863 1.00 0.00 O ATOM 57 CB PRO A 6 -18.814 -6.074 -2.318 1.00 0.00 C ATOM 58 CG PRO A 6 -19.787 -5.830 -1.175 1.00 0.00 C ATOM 59 CD PRO A 6 -19.537 -7.019 -0.253 1.00 0.00 C ATOM 0 HA PRO A 6 -17.008 -7.297 -2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.574 -5.154 -2.851 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.216 -6.772 -3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.591 -4.882 -0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.819 -5.799 -1.523 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.718 -6.752 0.788 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.206 -7.846 -0.491 1.00 0.00 H new ATOM 67 N LEU A 7 -15.843 -5.822 -0.107 1.00 0.00 N ATOM 68 CA LEU A 7 -14.697 -5.049 0.332 1.00 0.00 C ATOM 69 C LEU A 7 -13.630 -5.983 0.925 1.00 0.00 C ATOM 70 O LEU A 7 -12.613 -5.513 1.444 1.00 0.00 O ATOM 71 CB LEU A 7 -15.153 -3.881 1.220 1.00 0.00 C ATOM 72 CG LEU A 7 -15.930 -4.215 2.509 1.00 0.00 C ATOM 73 CD1 LEU A 7 -15.000 -4.536 3.680 1.00 0.00 C ATOM 74 CD2 LEU A 7 -16.783 -3.003 2.901 1.00 0.00 C ATOM 0 H LEU A 7 -16.045 -6.607 0.513 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.198 -4.566 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.268 -3.310 1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.777 -3.224 0.614 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.542 -5.093 2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.594 -4.765 4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.380 -5.396 3.427 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.362 -3.676 3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -17.338 -3.228 3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.136 -2.143 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.483 -2.775 2.097 1.00 0.00 H new ATOM 86 N CYS A 8 -13.800 -7.301 0.755 1.00 0.00 N ATOM 87 CA CYS A 8 -12.758 -8.318 0.830 1.00 0.00 C ATOM 88 C CYS A 8 -12.720 -9.183 -0.433 1.00 0.00 C ATOM 89 O CYS A 8 -11.698 -9.795 -0.731 1.00 0.00 O ATOM 90 CB CYS A 8 -12.904 -9.166 2.095 1.00 0.00 C ATOM 91 SG CYS A 8 -11.533 -10.327 2.372 1.00 0.00 S ATOM 0 H CYS A 8 -14.716 -7.700 0.552 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.799 -7.803 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.984 -8.503 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.836 -9.728 2.037 1.00 0.00 H new ATOM 96 N ALA A 9 -13.775 -9.152 -1.240 1.00 0.00 N ATOM 97 CA ALA A 9 -13.930 -9.949 -2.447 1.00 0.00 C ATOM 98 C ALA A 9 -12.780 -9.734 -3.434 1.00 0.00 C ATOM 99 O ALA A 9 -12.380 -10.681 -4.111 1.00 0.00 O ATOM 100 CB ALA A 9 -15.271 -9.623 -3.108 1.00 0.00 C ATOM 0 H ALA A 9 -14.576 -8.546 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.908 -11.000 -2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.386 -10.221 -4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.082 -9.851 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.301 -8.565 -3.367 1.00 0.00 H new ATOM 106 N TRP A 10 -12.214 -8.527 -3.512 1.00 0.00 N ATOM 107 CA TRP A 10 -11.029 -8.202 -4.286 1.00 0.00 C ATOM 108 C TRP A 10 -9.799 -9.045 -3.971 1.00 0.00 C ATOM 109 O TRP A 10 -8.951 -9.243 -4.842 1.00 0.00 O ATOM 110 CB TRP A 10 -10.739 -6.709 -4.102 1.00 0.00 C ATOM 111 CG TRP A 10 -9.968 -6.330 -2.867 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.381 -6.566 -1.603 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.684 -5.642 -2.733 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.429 -6.134 -0.708 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.392 -5.493 -1.344 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.742 -5.111 -3.638 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -7.251 -4.826 -0.877 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.611 -4.406 -3.184 1.00 0.00 C ATOM 119 CH2 TRP A 10 -6.370 -4.256 -1.808 1.00 0.00 C ATOM 0 H TRP A 10 -12.590 -7.720 -3.014 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.247 -8.441 -5.327 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.186 -6.358 -4.973 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.689 -6.174 -4.091 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.320 -7.026 -1.334 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.486 -6.272 0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.891 -5.248 -4.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.053 -4.752 0.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.924 -3.977 -3.899 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.507 -3.702 -1.467 1.00 0.00 H new ATOM 130 N ARG A 11 -9.689 -9.544 -2.744 1.00 0.00 N ATOM 131 CA ARG A 11 -8.535 -10.288 -2.266 1.00 0.00 C ATOM 132 C ARG A 11 -8.914 -11.033 -0.990 1.00 0.00 C ATOM 133 O ARG A 11 -8.447 -10.706 0.109 1.00 0.00 O ATOM 134 CB ARG A 11 -7.323 -9.344 -2.093 1.00 0.00 C ATOM 135 CG ARG A 11 -6.029 -10.162 -2.147 1.00 0.00 C ATOM 136 CD ARG A 11 -4.788 -9.268 -2.220 1.00 0.00 C ATOM 137 NE ARG A 11 -3.626 -10.079 -2.616 1.00 0.00 N ATOM 138 CZ ARG A 11 -2.864 -9.925 -3.704 1.00 0.00 C ATOM 139 NH1 ARG A 11 -2.906 -8.821 -4.438 1.00 0.00 N ATOM 140 NH2 ARG A 11 -2.056 -10.915 -4.053 1.00 0.00 N ATOM 0 H ARG A 11 -10.419 -9.438 -2.039 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.230 -11.036 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.322 -8.588 -2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.393 -8.815 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.966 -10.799 -1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.053 -10.821 -3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.947 -8.464 -2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.606 -8.799 -1.253 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.373 -10.844 -1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.532 -8.059 -4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.312 -8.734 -5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.026 -11.769 -3.496 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.464 -10.823 -4.879 1.00 0.00 H new ATOM 154 N CYS A 12 -9.760 -12.053 -1.141 1.00 0.00 N ATOM 155 CA CYS A 12 -9.879 -13.094 -0.139 1.00 0.00 C ATOM 156 C CYS A 12 -8.652 -14.010 -0.266 1.00 0.00 C ATOM 157 O CYS A 12 -7.709 -13.719 -1.006 1.00 0.00 O ATOM 158 CB CYS A 12 -11.219 -13.817 -0.270 1.00 0.00 C ATOM 159 SG CYS A 12 -11.544 -14.660 -1.833 1.00 0.00 S ATOM 0 H CYS A 12 -10.369 -12.174 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.884 -12.682 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.288 -14.552 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.014 -13.090 -0.105 1.00 0.00 H new