USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc=-0.000799 (180deg=-0.0128) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 3 1.461 -4.025 -3.718 1.00 0.00 N ATOM 29 CA ILE A 3 1.145 -4.483 -5.065 1.00 0.00 C ATOM 30 C ILE A 3 2.203 -4.024 -6.064 1.00 0.00 C ATOM 31 O ILE A 3 2.797 -4.837 -6.773 1.00 0.00 O ATOM 32 CB ILE A 3 -0.233 -3.972 -5.524 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.322 -4.435 -4.554 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.534 -4.454 -6.936 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.711 -3.978 -4.942 1.00 0.00 C ATOM 0 HA ILE A 3 1.127 -5.572 -5.032 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.216 -2.882 -5.529 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.309 -5.523 -4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.091 -4.062 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.511 -4.084 -7.246 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.229 -4.079 -7.619 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.535 -5.544 -6.956 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.432 -4.343 -4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.741 -2.889 -4.970 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.962 -4.373 -5.926 1.00 0.00 H new ATOM 47 N VAL A 4 2.435 -2.716 -6.113 1.00 0.00 N ATOM 48 CA VAL A 4 3.424 -2.149 -7.022 1.00 0.00 C ATOM 49 C VAL A 4 4.772 -2.845 -6.871 1.00 0.00 C ATOM 50 O VAL A 4 5.417 -3.195 -7.860 1.00 0.00 O ATOM 51 CB VAL A 4 3.608 -0.639 -6.780 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.664 -0.073 -7.717 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.285 0.092 -6.951 1.00 0.00 C ATOM 0 H VAL A 4 1.952 -2.029 -5.534 1.00 0.00 H new ATOM 0 HA VAL A 4 3.050 -2.304 -8.034 1.00 0.00 H new ATOM 0 HB VAL A 4 3.949 -0.491 -5.755 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.780 0.995 -7.532 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.614 -0.577 -7.541 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.355 -0.230 -8.750 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.433 1.158 -6.776 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.913 -0.062 -7.964 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.560 -0.296 -6.235 1.00 0.00 H new ATOM 63 N LYS A 5 5.193 -3.043 -5.627 1.00 0.00 N ATOM 64 CA LYS A 5 6.465 -3.699 -5.344 1.00 0.00 C ATOM 65 C LYS A 5 6.511 -5.089 -5.970 1.00 0.00 C ATOM 66 O LYS A 5 7.433 -5.411 -6.720 1.00 0.00 O ATOM 67 CB LYS A 5 6.684 -3.801 -3.833 1.00 0.00 C ATOM 68 CG LYS A 5 6.626 -2.462 -3.118 1.00 0.00 C ATOM 69 CD LYS A 5 7.952 -1.725 -3.207 1.00 0.00 C ATOM 70 CE LYS A 5 8.364 -1.154 -1.858 1.00 0.00 C ATOM 71 NZ LYS A 5 9.351 -0.048 -2.002 1.00 0.00 N ATOM 0 H LYS A 5 4.672 -2.759 -4.798 1.00 0.00 H new ATOM 0 HA LYS A 5 7.262 -3.097 -5.781 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.929 -4.463 -3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.654 -4.262 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.838 -1.849 -3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.365 -2.618 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.724 -2.405 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.873 -0.918 -3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.481 -0.787 -1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.793 -1.946 -1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.606 0.314 -1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.204 -0.404 -2.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.933 0.719 -2.566 1.00 0.00 H new ATOM 85 N ARG A 6 5.511 -5.907 -5.660 1.00 0.00 N ATOM 86 CA ARG A 6 5.438 -7.262 -6.193 1.00 0.00 C ATOM 87 C ARG A 6 5.546 -7.254 -7.715 1.00 0.00 C ATOM 88 O ARG A 6 6.347 -7.986 -8.295 1.00 0.00 O ATOM 89 CB ARG A 6 4.130 -7.931 -5.767 1.00 0.00 C ATOM 90 CG ARG A 6 4.279 -8.848 -4.564 1.00 0.00 C ATOM 91 CD ARG A 6 4.126 -10.309 -4.955 1.00 0.00 C ATOM 92 NE ARG A 6 5.416 -10.944 -5.215 1.00 0.00 N ATOM 93 CZ ARG A 6 5.550 -12.216 -5.574 1.00 0.00 C ATOM 94 NH1 ARG A 6 4.479 -12.985 -5.715 1.00 0.00 N ATOM 95 NH2 ARG A 6 6.758 -12.721 -5.792 1.00 0.00 N ATOM 0 H ARG A 6 4.740 -5.655 -5.042 1.00 0.00 H new ATOM 0 HA ARG A 6 6.276 -7.830 -5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.395 -7.159 -5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.736 -8.506 -6.605 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.256 -8.693 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.531 -8.591 -3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.612 -10.846 -4.158 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.500 -10.383 -5.844 1.00 0.00 H new ATOM 0 HE ARG A 6 6.260 -10.380 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.549 -12.600 -5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.585 -13.961 -5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.584 -12.132 -5.684 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.860 -13.698 -6.068 1.00 0.00 H new ATOM 109 N PHE A 7 4.733 -6.420 -8.356 1.00 0.00 N ATOM 110 CA PHE A 7 4.735 -6.318 -9.810 1.00 0.00 C ATOM 111 C PHE A 7 6.149 -6.091 -10.337 1.00 0.00 C ATOM 112 O PHE A 7 6.656 -6.872 -11.143 1.00 0.00 O ATOM 113 CB PHE A 7 3.821 -5.178 -10.264 1.00 0.00 C ATOM 114 CG PHE A 7 3.190 -5.413 -11.607 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.089 -6.244 -11.734 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.699 -4.804 -12.742 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.506 -6.463 -12.968 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.120 -5.018 -13.979 1.00 0.00 C ATOM 119 CZ PHE A 7 2.023 -5.850 -14.092 1.00 0.00 C ATOM 0 H PHE A 7 4.065 -5.805 -7.891 1.00 0.00 H new ATOM 0 HA PHE A 7 4.361 -7.258 -10.216 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.035 -5.036 -9.522 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.397 -4.253 -10.299 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.681 -6.727 -10.858 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.558 -4.155 -12.660 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.647 -7.113 -13.053 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.525 -4.535 -14.856 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.571 -6.021 -15.058 1.00 0.00 H new ATOM 129 N LYS A 8 6.780 -5.017 -9.877 1.00 0.00 N ATOM 130 CA LYS A 8 8.136 -4.685 -10.300 1.00 0.00 C ATOM 131 C LYS A 8 9.062 -5.887 -10.148 1.00 0.00 C ATOM 132 O LYS A 8 9.967 -6.092 -10.958 1.00 0.00 O ATOM 133 CB LYS A 8 8.673 -3.507 -9.484 1.00 0.00 C ATOM 134 CG LYS A 8 8.185 -2.155 -9.974 1.00 0.00 C ATOM 135 CD LYS A 8 9.205 -1.492 -10.885 1.00 0.00 C ATOM 136 CE LYS A 8 10.034 -0.460 -10.135 1.00 0.00 C ATOM 137 NZ LYS A 8 10.850 -1.083 -9.056 1.00 0.00 N ATOM 0 H LYS A 8 6.374 -4.360 -9.210 1.00 0.00 H new ATOM 0 HA LYS A 8 8.103 -4.404 -11.353 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.380 -3.634 -8.442 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.763 -3.523 -9.513 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.244 -2.279 -10.509 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.983 -1.508 -9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.863 -2.250 -11.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.692 -1.012 -11.719 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.691 0.057 -10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.374 0.292 -9.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.439 -0.356 -8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.220 -1.511 -8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.462 -1.818 -9.464 1.00 0.00 H new ATOM 151 N ILE A 9 8.830 -6.679 -9.106 1.00 0.00 N ATOM 152 CA ILE A 9 9.643 -7.862 -8.851 1.00 0.00 C ATOM 153 C ILE A 9 9.304 -8.983 -9.828 1.00 0.00 C ATOM 154 O ILE A 9 10.185 -9.719 -10.274 1.00 0.00 O ATOM 155 CB ILE A 9 9.452 -8.376 -7.412 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.855 -7.298 -6.404 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.262 -9.645 -7.191 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.155 -7.425 -5.070 1.00 0.00 C ATOM 0 H ILE A 9 8.086 -6.523 -8.425 1.00 0.00 H new ATOM 0 HA ILE A 9 10.683 -7.566 -8.988 1.00 0.00 H new ATOM 0 HB ILE A 9 8.398 -8.610 -7.263 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.932 -7.345 -6.246 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.638 -6.317 -6.827 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.117 -9.996 -6.169 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.932 -10.414 -7.889 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.319 -9.435 -7.356 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.490 -6.628 -4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.078 -7.348 -5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.392 -8.391 -4.625 1.00 0.00 H new ATOM 170 N LEU A 10 8.024 -9.106 -10.158 1.00 0.00 N ATOM 171 CA LEU A 10 7.568 -10.137 -11.085 1.00 0.00 C ATOM 172 C LEU A 10 8.134 -9.902 -12.481 1.00 0.00 C ATOM 173 O LEU A 10 8.336 -10.844 -13.247 1.00 0.00 O ATOM 174 CB LEU A 10 6.039 -10.161 -11.139 1.00 0.00 C ATOM 175 CG LEU A 10 5.402 -9.531 -12.378 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.356 -10.532 -13.522 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.004 -9.021 -12.057 1.00 0.00 C ATOM 0 H LEU A 10 7.283 -8.505 -9.798 1.00 0.00 H new ATOM 0 HA LEU A 10 7.928 -11.101 -10.725 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.709 -11.198 -11.073 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.656 -9.648 -10.257 1.00 0.00 H new ATOM 0 HG LEU A 10 6.015 -8.684 -12.688 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.899 -10.066 -14.395 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.369 -10.850 -13.768 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.766 -11.399 -13.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.565 -8.576 -12.950 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.382 -9.851 -11.722 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.063 -8.271 -11.269 1.00 0.00 H new ATOM 189 N VAL A 11 8.390 -8.638 -12.806 1.00 0.00 N ATOM 190 CA VAL A 11 8.937 -8.280 -14.109 1.00 0.00 C ATOM 191 C VAL A 11 10.460 -8.225 -14.070 1.00 0.00 C ATOM 192 O VAL A 11 11.137 -9.013 -14.730 1.00 0.00 O ATOM 193 CB VAL A 11 8.397 -6.919 -14.588 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.887 -6.974 -14.762 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.790 -5.818 -13.615 1.00 0.00 C ATOM 0 H VAL A 11 8.227 -7.846 -12.185 1.00 0.00 H new ATOM 0 HA VAL A 11 8.623 -9.055 -14.808 1.00 0.00 H new ATOM 0 HB VAL A 11 8.842 -6.692 -15.557 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.524 -6.004 -15.101 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.633 -7.734 -15.501 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.420 -7.224 -13.809 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.400 -4.864 -13.969 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.375 -6.037 -12.631 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.876 -5.763 -13.547 1.00 0.00 H new