USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (7 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -111:sc= 0 (180deg=-0.601) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.046) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.507 9.659 -6.432 1.00 0.00 N ATOM 2 CA VAL A 1 12.750 8.746 -5.520 1.00 0.00 C ATOM 3 C VAL A 1 11.485 9.422 -4.879 1.00 0.00 C ATOM 4 O VAL A 1 10.404 8.821 -4.881 1.00 0.00 O ATOM 5 CB VAL A 1 13.750 8.039 -4.521 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.109 7.385 -3.274 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.559 6.921 -5.210 1.00 0.00 C ATOM 0 H1 VAL A 1 13.405 9.332 -7.414 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.130 10.624 -6.348 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.513 9.656 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 1 12.299 7.943 -6.103 1.00 0.00 H new ATOM 0 HB VAL A 1 14.372 8.873 -4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.887 6.931 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.586 8.145 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.401 6.618 -3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.234 6.462 -4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.877 6.166 -5.600 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.139 7.344 -6.030 1.00 0.00 H new ATOM 18 N CYS A 2 11.644 10.588 -4.227 1.00 0.00 N ATOM 19 CA CYS A 2 10.656 11.149 -3.257 1.00 0.00 C ATOM 20 C CYS A 2 10.840 12.685 -2.936 1.00 0.00 C ATOM 21 O CYS A 2 11.560 13.420 -3.620 1.00 0.00 O ATOM 22 CB CYS A 2 10.775 10.273 -1.976 1.00 0.00 C ATOM 23 SG CYS A 2 12.326 10.500 -1.080 1.00 0.00 S ATOM 0 H CYS A 2 12.465 11.180 -4.352 1.00 0.00 H new ATOM 0 HA CYS A 2 9.659 11.110 -3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.944 10.505 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.677 9.224 -2.254 1.00 0.00 H new ATOM 28 N CYS A 3 10.236 13.167 -1.834 1.00 0.00 N ATOM 29 CA CYS A 3 10.882 14.148 -0.920 1.00 0.00 C ATOM 30 C CYS A 3 11.467 13.469 0.372 1.00 0.00 C ATOM 31 O CYS A 3 10.698 12.955 1.190 1.00 0.00 O ATOM 32 CB CYS A 3 9.793 15.178 -0.549 1.00 0.00 C ATOM 33 SG CYS A 3 10.468 16.417 0.569 1.00 0.00 S ATOM 0 H CYS A 3 9.296 12.895 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 3 11.732 14.617 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.414 15.659 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.949 14.673 -0.078 1.00 0.00 H new ATOM 38 N GLY A 4 12.795 13.482 0.596 1.00 0.00 N ATOM 39 CA GLY A 4 13.401 13.146 1.933 1.00 0.00 C ATOM 40 C GLY A 4 14.368 11.945 2.058 1.00 0.00 C ATOM 41 O GLY A 4 14.225 11.136 2.979 1.00 0.00 O ATOM 0 H GLY A 4 13.482 13.719 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.935 14.031 2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.580 12.976 2.629 1.00 0.00 H new ATOM 45 N TYR A 5 15.359 11.816 1.164 1.00 0.00 N ATOM 46 CA TYR A 5 16.195 10.585 0.999 1.00 0.00 C ATOM 47 C TYR A 5 17.413 10.871 0.026 1.00 0.00 C ATOM 48 O TYR A 5 17.278 11.726 -0.856 1.00 0.00 O ATOM 49 CB TYR A 5 15.243 9.428 0.542 1.00 0.00 C ATOM 50 CG TYR A 5 15.807 8.103 0.028 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.111 7.901 -1.325 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.027 7.076 0.942 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.617 6.671 -1.749 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.550 5.861 0.520 1.00 0.00 C ATOM 55 CZ TYR A 5 16.833 5.654 -0.823 1.00 0.00 C ATOM 56 OH TYR A 5 17.359 4.456 -1.214 1.00 0.00 O ATOM 0 H TYR A 5 15.617 12.564 0.520 1.00 0.00 H new ATOM 0 HA TYR A 5 16.662 10.275 1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.596 9.194 1.387 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.605 9.831 -0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.954 8.696 -2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.790 7.225 1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.840 6.509 -2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.737 5.076 1.238 1.00 0.00 H new ATOM 0 HH TYR A 5 17.442 3.866 -0.436 1.00 0.00 H new ATOM 66 N PRO A 6 18.600 10.188 0.088 1.00 0.00 N ATOM 67 CA PRO A 6 19.710 10.316 -0.915 1.00 0.00 C ATOM 68 C PRO A 6 19.412 10.589 -2.430 1.00 0.00 C ATOM 69 O PRO A 6 19.870 11.589 -2.986 1.00 0.00 O ATOM 70 CB PRO A 6 20.483 8.992 -0.679 1.00 0.00 C ATOM 71 CG PRO A 6 19.555 8.100 0.129 1.00 0.00 C ATOM 72 CD PRO A 6 18.893 9.108 1.051 1.00 0.00 C ATOM 0 HA PRO A 6 20.238 11.253 -0.736 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.749 8.522 -1.626 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.414 9.175 -0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.831 7.583 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.100 7.335 0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.992 8.713 1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.554 9.434 1.854 1.00 0.00 H new ATOM 80 N LEU A 7 18.620 9.727 -3.072 1.00 0.00 N ATOM 81 CA LEU A 7 18.214 9.876 -4.503 1.00 0.00 C ATOM 82 C LEU A 7 17.066 10.916 -4.815 1.00 0.00 C ATOM 83 O LEU A 7 16.810 11.207 -5.986 1.00 0.00 O ATOM 84 CB LEU A 7 17.796 8.459 -4.989 1.00 0.00 C ATOM 85 CG LEU A 7 18.877 7.372 -5.253 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.792 7.002 -4.073 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.172 6.091 -5.715 1.00 0.00 C ATOM 0 H LEU A 7 18.231 8.896 -2.626 1.00 0.00 H new ATOM 0 HA LEU A 7 19.071 10.293 -5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.105 8.055 -4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.234 8.587 -5.914 1.00 0.00 H new ATOM 0 HG LEU A 7 19.535 7.815 -6.000 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.499 6.235 -4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.338 7.886 -3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.188 6.622 -3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.914 5.316 -5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.486 5.753 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.614 6.292 -6.630 1.00 0.00 H new ATOM 99 N CYS A 8 16.353 11.445 -3.808 1.00 0.00 N ATOM 100 CA CYS A 8 15.129 12.263 -3.986 1.00 0.00 C ATOM 101 C CYS A 8 15.333 13.720 -4.520 1.00 0.00 C ATOM 102 O CYS A 8 16.395 14.330 -4.384 1.00 0.00 O ATOM 103 CB CYS A 8 14.460 12.207 -2.604 1.00 0.00 C ATOM 104 SG CYS A 8 13.910 10.527 -2.303 1.00 0.00 S ATOM 0 H CYS A 8 16.610 11.318 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 8 14.513 11.857 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.162 12.520 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.615 12.895 -2.564 1.00 0.00 H new ATOM 109 N HIS A 9 14.288 14.261 -5.155 1.00 0.00 N ATOM 110 CA HIS A 9 14.292 15.625 -5.766 1.00 0.00 C ATOM 111 C HIS A 9 13.824 16.781 -4.797 1.00 0.00 C ATOM 112 O HIS A 9 13.224 16.483 -3.756 1.00 0.00 O ATOM 113 CB HIS A 9 13.454 15.547 -7.080 1.00 0.00 C ATOM 114 CG HIS A 9 11.989 15.107 -6.993 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.951 15.995 -6.791 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.509 13.788 -7.058 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.903 15.110 -6.733 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.138 13.774 -6.894 1.00 0.00 N ATOM 0 H HIS A 9 13.400 13.772 -5.269 1.00 0.00 H new ATOM 0 HA HIS A 9 15.321 15.909 -5.988 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.476 16.533 -7.545 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.965 14.863 -7.758 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.123 12.913 -7.214 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.899 15.468 -6.561 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.486 12.989 -6.893 1.00 0.00 H new HETATM 126 N HYP A 10 14.023 18.104 -5.079 1.00 0.00 N HETATM 127 CA HYP A 10 13.399 19.216 -4.295 1.00 0.00 C HETATM 128 C HYP A 10 11.844 19.174 -4.079 1.00 0.00 C HETATM 129 O HYP A 10 11.082 18.716 -4.939 1.00 0.00 O HETATM 130 CB HYP A 10 13.875 20.471 -5.057 1.00 0.00 C HETATM 131 CG HYP A 10 14.359 19.971 -6.414 1.00 0.00 C HETATM 132 CD HYP A 10 14.945 18.600 -6.120 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.335 20.850 -6.948 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.973 18.661 -5.762 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.952 17.959 -7.002 1.00 0.00 H new HETATM 0 HG HYP A 10 13.563 19.923 -7.157 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.637 20.514 -7.818 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.064 21.191 -5.171 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.676 20.976 -4.517 1.00 0.00 H new HETATM 0 HA HYP A 10 13.713 19.164 -3.252 1.00 0.00 H new ATOM 141 N CYS A 11 11.395 19.618 -2.896 1.00 0.00 N ATOM 142 CA CYS A 11 10.020 19.376 -2.396 1.00 0.00 C ATOM 143 C CYS A 11 9.038 20.540 -2.736 1.00 0.00 C ATOM 144 O CYS A 11 8.700 21.439 -1.962 1.00 0.00 O ATOM 145 CB CYS A 11 10.168 19.129 -0.881 1.00 0.00 C ATOM 146 SG CYS A 11 11.366 17.832 -0.512 1.00 0.00 S ATOM 147 OXT CYS A 11 8.576 20.463 -4.014 1.00 0.00 O ATOM 0 H CYS A 11 11.972 20.158 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 11 9.567 18.515 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.475 20.054 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.199 18.855 -0.464 1.00 0.00 H new TER 153 CYS A 11