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+ -133:sc= 0 (180deg=-0.526) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.057) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.694 9.587 -6.452 1.00 0.00 N ATOM 2 CA VAL A 1 13.011 8.755 -5.416 1.00 0.00 C ATOM 3 C VAL A 1 11.733 9.471 -4.849 1.00 0.00 C ATOM 4 O VAL A 1 10.610 8.994 -5.047 1.00 0.00 O ATOM 5 CB VAL A 1 14.062 8.192 -4.376 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.448 7.523 -3.126 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.994 7.138 -5.009 1.00 0.00 C ATOM 0 H1 VAL A 1 13.918 8.997 -7.279 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.067 10.365 -6.741 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.573 9.979 -6.058 1.00 0.00 H new ATOM 0 HA VAL A 1 12.589 7.854 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 1 14.602 9.089 -4.071 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.246 7.169 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.835 8.247 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.829 6.680 -3.432 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.699 6.779 -4.259 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.400 6.302 -5.379 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.542 7.587 -5.837 1.00 0.00 H new ATOM 18 N CYS A 2 11.898 10.566 -4.086 1.00 0.00 N ATOM 19 CA CYS A 2 10.840 11.102 -3.179 1.00 0.00 C ATOM 20 C CYS A 2 10.927 12.647 -2.886 1.00 0.00 C ATOM 21 O CYS A 2 11.622 13.406 -3.568 1.00 0.00 O ATOM 22 CB CYS A 2 10.955 10.241 -1.889 1.00 0.00 C ATOM 23 SG CYS A 2 12.437 10.608 -0.924 1.00 0.00 S ATOM 0 H CYS A 2 12.761 11.110 -4.073 1.00 0.00 H new ATOM 0 HA CYS A 2 9.863 11.022 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.074 10.407 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.958 9.186 -2.162 1.00 0.00 H new ATOM 28 N CYS A 3 10.248 13.114 -1.826 1.00 0.00 N ATOM 29 CA CYS A 3 10.703 14.248 -0.986 1.00 0.00 C ATOM 30 C CYS A 3 11.352 13.745 0.356 1.00 0.00 C ATOM 31 O CYS A 3 10.653 13.282 1.265 1.00 0.00 O ATOM 32 CB CYS A 3 9.448 15.114 -0.744 1.00 0.00 C ATOM 33 SG CYS A 3 9.822 16.493 0.354 1.00 0.00 S ATOM 0 H CYS A 3 9.360 12.716 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 3 11.485 14.827 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.073 15.492 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.657 14.502 -0.310 1.00 0.00 H new ATOM 38 N GLY A 4 12.685 13.844 0.500 1.00 0.00 N ATOM 39 CA GLY A 4 13.379 13.702 1.822 1.00 0.00 C ATOM 40 C GLY A 4 14.315 12.496 2.024 1.00 0.00 C ATOM 41 O GLY A 4 14.087 11.702 2.939 1.00 0.00 O ATOM 0 H GLY A 4 13.319 14.023 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.961 14.608 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.614 13.664 2.598 1.00 0.00 H new ATOM 45 N TYR A 5 15.361 12.347 1.197 1.00 0.00 N ATOM 46 CA TYR A 5 16.281 11.162 1.190 1.00 0.00 C ATOM 47 C TYR A 5 17.525 11.422 0.241 1.00 0.00 C ATOM 48 O TYR A 5 17.410 12.210 -0.707 1.00 0.00 O ATOM 49 CB TYR A 5 15.433 9.876 0.879 1.00 0.00 C ATOM 50 CG TYR A 5 16.065 8.557 0.417 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.347 8.333 -0.935 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.331 7.551 1.350 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.874 7.109 -1.342 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.889 6.342 0.940 1.00 0.00 C ATOM 55 CZ TYR A 5 17.140 6.117 -0.409 1.00 0.00 C ATOM 56 OH TYR A 5 17.670 4.932 -0.833 1.00 0.00 O ATOM 0 H TYR A 5 15.609 13.047 0.498 1.00 0.00 H new ATOM 0 HA TYR A 5 16.736 10.995 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.869 9.650 1.784 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.710 10.158 0.114 1.00 0.00 H new ATOM 0 HD1 TYR A 5 16.156 9.108 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.103 7.711 2.393 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.076 6.932 -2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 5 17.126 5.581 1.669 1.00 0.00 H new ATOM 0 HH TYR A 5 17.801 4.339 -0.064 1.00 0.00 H new ATOM 66 N PRO A 6 18.723 10.782 0.412 1.00 0.00 N ATOM 67 CA PRO A 6 19.884 10.872 -0.535 1.00 0.00 C ATOM 68 C PRO A 6 19.689 10.965 -2.088 1.00 0.00 C ATOM 69 O PRO A 6 20.233 11.863 -2.735 1.00 0.00 O ATOM 70 CB PRO A 6 20.687 9.612 -0.124 1.00 0.00 C ATOM 71 CG PRO A 6 19.731 8.745 0.681 1.00 0.00 C ATOM 72 CD PRO A 6 18.999 9.805 1.486 1.00 0.00 C ATOM 0 HA PRO A 6 20.342 11.854 -0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 6 21.051 9.079 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.560 9.883 0.469 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.058 8.171 0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.255 8.031 1.317 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.089 9.424 1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.613 10.223 2.284 1.00 0.00 H new ATOM 80 N LEU A 7 18.932 10.038 -2.681 1.00 0.00 N ATOM 81 CA LEU A 7 18.591 10.049 -4.137 1.00 0.00 C ATOM 82 C LEU A 7 17.390 10.986 -4.555 1.00 0.00 C ATOM 83 O LEU A 7 17.170 11.197 -5.750 1.00 0.00 O ATOM 84 CB LEU A 7 18.266 8.590 -4.560 1.00 0.00 C ATOM 85 CG LEU A 7 19.375 7.502 -4.623 1.00 0.00 C ATOM 86 CD1 LEU A 7 20.168 7.242 -3.332 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.728 6.176 -5.044 1.00 0.00 C ATOM 0 H LEU A 7 18.529 9.248 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 7 19.460 10.463 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.500 8.224 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.813 8.639 -5.550 1.00 0.00 H new ATOM 0 HG LEU A 7 20.102 7.894 -5.334 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.909 6.462 -3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.672 8.158 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.486 6.921 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.491 5.399 -5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.969 5.893 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.264 6.292 -6.023 1.00 0.00 H new ATOM 99 N CYS A 8 16.581 11.493 -3.609 1.00 0.00 N ATOM 100 CA CYS A 8 15.296 12.174 -3.888 1.00 0.00 C ATOM 101 C CYS A 8 15.375 13.566 -4.593 1.00 0.00 C ATOM 102 O CYS A 8 16.314 14.347 -4.421 1.00 0.00 O ATOM 103 CB CYS A 8 14.587 12.236 -2.525 1.00 0.00 C ATOM 104 SG CYS A 8 14.095 10.579 -2.046 1.00 0.00 S ATOM 0 H CYS A 8 16.800 11.443 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 8 14.746 11.607 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.252 12.663 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.714 12.886 -2.584 1.00 0.00 H new ATOM 109 N HIS A 9 14.341 13.855 -5.390 1.00 0.00 N ATOM 110 CA HIS A 9 14.170 15.155 -6.097 1.00 0.00 C ATOM 111 C HIS A 9 13.635 16.332 -5.189 1.00 0.00 C ATOM 112 O HIS A 9 13.119 16.066 -4.095 1.00 0.00 O ATOM 113 CB HIS A 9 13.286 14.864 -7.348 1.00 0.00 C ATOM 114 CG HIS A 9 11.863 14.338 -7.147 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.765 15.171 -7.087 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.478 12.993 -7.004 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.784 14.239 -6.880 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.104 12.908 -6.850 1.00 0.00 N ATOM 0 H HIS A 9 13.585 13.195 -5.573 1.00 0.00 H new ATOM 0 HA HIS A 9 15.143 15.542 -6.401 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.217 15.787 -7.924 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.819 14.142 -7.966 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.154 12.151 -7.013 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.760 14.553 -6.741 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.504 12.090 -6.745 1.00 0.00 H new HETATM 126 N HYP A 10 13.718 17.645 -5.561 1.00 0.00 N HETATM 127 CA HYP A 10 13.049 18.749 -4.806 1.00 0.00 C HETATM 128 C HYP A 10 11.507 18.615 -4.543 1.00 0.00 C HETATM 129 O HYP A 10 10.758 18.044 -5.345 1.00 0.00 O HETATM 130 CB HYP A 10 13.406 19.981 -5.660 1.00 0.00 C HETATM 131 CG HYP A 10 13.744 19.427 -7.039 1.00 0.00 C HETATM 132 CD HYP A 10 14.487 18.137 -6.726 1.00 0.00 C HETATM 133 OD1 HYP A 10 14.529 20.356 -7.774 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.535 18.313 -6.484 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.466 17.436 -7.560 1.00 0.00 H new HETATM 0 HG HYP A 10 12.873 19.247 -7.670 1.00 0.00 H new HETATM 0 HD1 HYP A 10 14.738 19.983 -8.656 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.572 20.680 -5.710 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.251 20.523 -5.235 1.00 0.00 H new HETATM 0 HA HYP A 10 13.400 18.777 -3.774 1.00 0.00 H new ATOM 141 N CYS A 11 11.045 19.133 -3.395 1.00 0.00 N ATOM 142 CA CYS A 11 9.663 18.905 -2.902 1.00 0.00 C ATOM 143 C CYS A 11 8.608 19.824 -3.579 1.00 0.00 C ATOM 144 O CYS A 11 8.471 21.030 -3.361 1.00 0.00 O ATOM 145 CB CYS A 11 9.722 19.069 -1.374 1.00 0.00 C ATOM 146 SG CYS A 11 10.858 17.874 -0.647 1.00 0.00 S ATOM 147 OXT CYS A 11 7.841 19.136 -4.468 1.00 0.00 O ATOM 0 H CYS A 11 11.609 19.719 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 11 9.322 17.904 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.042 20.081 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.727 18.936 -0.950 1.00 0.00 H new TER 153 CYS A 11