USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -125:sc= -3.61! USER MOD Single : A 11 THR OG1 : rot -163:sc= 1.04 USER MOD Single : A 18 SER OG : rot 74:sc= 1.27 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0162) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.721 10.376 7.749 1.00 2.35 N ATOM 2 CA GLY A 1 -14.451 8.955 8.102 1.00 1.58 C ATOM 3 C GLY A 1 -14.349 8.064 6.880 1.00 1.16 C ATOM 4 O GLY A 1 -13.259 7.587 6.543 1.00 1.12 O ATOM 0 H1 GLY A 1 -14.782 10.944 8.618 1.00 2.35 H new ATOM 0 H2 GLY A 1 -13.950 10.738 7.152 1.00 2.35 H new ATOM 0 H3 GLY A 1 -15.620 10.440 7.230 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -13.523 8.895 8.670 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.246 8.587 8.751 1.00 1.58 H new ATOM 10 N ILE A 2 -15.492 7.860 6.203 1.00 1.20 N ATOM 11 CA ILE A 2 -15.570 7.016 4.997 1.00 1.08 C ATOM 12 C ILE A 2 -14.709 7.584 3.843 1.00 1.43 C ATOM 13 O ILE A 2 -14.074 6.823 3.101 1.00 2.45 O ATOM 14 CB ILE A 2 -17.068 6.803 4.556 1.00 1.15 C ATOM 15 CG1 ILE A 2 -17.192 5.740 3.445 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.741 8.108 4.121 1.00 1.45 C ATOM 17 CD1 ILE A 2 -17.195 4.311 3.955 1.00 1.69 C ATOM 0 H ILE A 2 -16.384 8.273 6.474 1.00 1.20 H new ATOM 0 HA ILE A 2 -15.156 6.040 5.249 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.593 6.439 5.439 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -18.112 5.918 2.887 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -16.366 5.863 2.745 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.771 7.906 3.827 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -17.732 8.816 4.950 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.199 8.533 3.276 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -17.285 3.624 3.113 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -16.265 4.113 4.487 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -18.037 4.168 4.632 1.00 1.69 H new ATOM 29 N GLY A 3 -14.683 8.922 3.727 1.00 1.01 N ATOM 30 CA GLY A 3 -13.903 9.593 2.687 1.00 1.23 C ATOM 31 C GLY A 3 -12.403 9.546 2.948 1.00 0.93 C ATOM 32 O GLY A 3 -11.603 9.546 2.006 1.00 1.16 O ATOM 0 H GLY A 3 -15.194 9.555 4.342 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -14.114 9.127 1.724 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -14.222 10.633 2.615 1.00 1.23 H new ATOM 36 N ALA A 4 -12.032 9.490 4.236 1.00 0.96 N ATOM 37 CA ALA A 4 -10.627 9.427 4.651 1.00 0.91 C ATOM 38 C ALA A 4 -10.048 8.025 4.434 1.00 0.91 C ATOM 39 O ALA A 4 -8.931 7.883 3.929 1.00 1.37 O ATOM 40 CB ALA A 4 -10.489 9.846 6.109 1.00 1.32 C ATOM 0 H ALA A 4 -12.694 9.487 5.012 1.00 0.96 H new ATOM 0 HA ALA A 4 -10.058 10.121 4.032 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -9.441 9.795 6.405 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -10.851 10.867 6.230 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.076 9.176 6.737 1.00 1.32 H new ATOM 46 N VAL A 5 -10.829 6.993 4.797 1.00 0.84 N ATOM 47 CA VAL A 5 -10.406 5.589 4.631 1.00 0.86 C ATOM 48 C VAL A 5 -10.453 5.152 3.156 1.00 0.72 C ATOM 49 O VAL A 5 -9.760 4.210 2.761 1.00 0.86 O ATOM 50 CB VAL A 5 -11.246 4.601 5.494 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.820 4.678 6.952 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.752 4.852 5.371 1.00 1.11 C ATOM 0 H VAL A 5 -11.756 7.103 5.207 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.375 5.549 4.982 1.00 0.86 H new ATOM 0 HB VAL A 5 -11.053 3.599 5.111 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -11.416 3.982 7.542 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.765 4.416 7.037 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.973 5.692 7.323 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -13.292 4.137 5.992 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.980 5.865 5.702 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -13.057 4.733 4.331 1.00 1.11 H new ATOM 62 N LEU A 6 -11.268 5.858 2.356 1.00 0.63 N ATOM 63 CA LEU A 6 -11.420 5.566 0.926 1.00 0.66 C ATOM 64 C LEU A 6 -10.320 6.246 0.097 1.00 0.68 C ATOM 65 O LEU A 6 -9.785 5.647 -0.841 1.00 1.05 O ATOM 66 CB LEU A 6 -12.813 6.019 0.448 1.00 0.80 C ATOM 67 CG LEU A 6 -13.344 5.360 -0.837 1.00 0.91 C ATOM 68 CD1 LEU A 6 -13.867 3.953 -0.561 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.440 6.217 -1.453 1.00 1.13 C ATOM 0 H LEU A 6 -11.835 6.641 2.681 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.323 4.490 0.783 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.527 5.829 1.249 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -12.787 7.098 0.293 1.00 0.80 H new ATOM 0 HG LEU A 6 -12.516 5.280 -1.542 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -14.235 3.513 -1.488 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -13.061 3.337 -0.162 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -14.679 4.002 0.165 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.807 5.740 -2.362 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -15.260 6.325 -0.743 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -14.039 7.201 -1.697 1.00 1.13 H new ATOM 81 N LYS A 7 -9.980 7.491 0.466 1.00 0.57 N ATOM 82 CA LYS A 7 -8.950 8.267 -0.240 1.00 0.64 C ATOM 83 C LYS A 7 -7.526 7.957 0.253 1.00 0.66 C ATOM 84 O LYS A 7 -6.551 8.367 -0.386 1.00 0.74 O ATOM 85 CB LYS A 7 -9.232 9.771 -0.096 1.00 0.73 C ATOM 86 CG LYS A 7 -10.082 10.366 -1.219 1.00 1.05 C ATOM 87 CD LYS A 7 -11.573 10.135 -0.999 1.00 1.19 C ATOM 88 CE LYS A 7 -12.402 10.776 -2.100 1.00 1.59 C ATOM 89 NZ LYS A 7 -13.863 10.589 -1.879 1.00 1.52 N1+ ATOM 0 H LYS A 7 -10.405 7.983 1.252 1.00 0.57 H new ATOM 0 HA LYS A 7 -8.999 7.975 -1.289 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -9.736 9.944 0.855 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -8.282 10.304 -0.055 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -9.889 11.436 -1.290 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -9.784 9.925 -2.170 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -11.776 9.065 -0.965 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.868 10.546 -0.033 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -12.176 11.841 -2.150 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -12.123 10.345 -3.062 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -14.392 11.041 -2.652 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -14.083 9.573 -1.857 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -14.135 11.022 -0.974 1.00 1.52 H new ATOM 103 N VAL A 8 -7.409 7.236 1.378 1.00 0.65 N ATOM 104 CA VAL A 8 -6.094 6.882 1.936 1.00 0.75 C ATOM 105 C VAL A 8 -5.815 5.374 1.799 1.00 0.73 C ATOM 106 O VAL A 8 -4.668 4.979 1.563 1.00 1.09 O ATOM 107 CB VAL A 8 -5.955 7.331 3.429 1.00 0.88 C ATOM 108 CG1 VAL A 8 -4.606 6.928 4.028 1.00 0.99 C ATOM 109 CG2 VAL A 8 -6.135 8.840 3.559 1.00 0.86 C ATOM 0 H VAL A 8 -8.202 6.888 1.917 1.00 0.65 H new ATOM 0 HA VAL A 8 -5.348 7.423 1.355 1.00 0.75 H new ATOM 0 HB VAL A 8 -6.741 6.820 3.985 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -4.555 7.260 5.065 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -4.500 5.844 3.989 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -3.801 7.392 3.458 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.034 9.130 4.605 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -5.375 9.349 2.967 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.125 9.121 3.198 1.00 0.86 H new ATOM 119 N LEU A 9 -6.856 4.542 1.945 1.00 0.61 N ATOM 120 CA LEU A 9 -6.699 3.086 1.847 1.00 0.66 C ATOM 121 C LEU A 9 -7.281 2.518 0.551 1.00 0.63 C ATOM 122 O LEU A 9 -6.741 1.553 0.003 1.00 0.80 O ATOM 123 CB LEU A 9 -7.346 2.397 3.052 1.00 0.82 C ATOM 124 CG LEU A 9 -6.506 2.392 4.333 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.405 2.471 5.557 1.00 1.17 C ATOM 126 CD2 LEU A 9 -5.634 1.143 4.398 1.00 1.19 C ATOM 0 H LEU A 9 -7.810 4.851 2.130 1.00 0.61 H new ATOM 0 HA LEU A 9 -5.628 2.885 1.839 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.297 2.887 3.263 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -7.572 1.366 2.782 1.00 0.82 H new ATOM 0 HG LEU A 9 -5.856 3.267 4.320 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.793 2.466 6.459 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -7.990 3.390 5.520 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -8.077 1.613 5.571 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -5.045 1.158 5.315 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -6.267 0.256 4.388 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -4.965 1.121 3.538 1.00 1.19 H new ATOM 138 N THR A 10 -8.378 3.114 0.065 1.00 0.58 N ATOM 139 CA THR A 10 -9.030 2.645 -1.164 1.00 0.70 C ATOM 140 C THR A 10 -8.508 3.404 -2.403 1.00 0.70 C ATOM 141 O THR A 10 -9.259 3.671 -3.349 1.00 0.88 O ATOM 142 CB THR A 10 -10.575 2.776 -1.063 1.00 0.82 C ATOM 143 OG1 THR A 10 -11.004 2.587 0.293 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.276 1.751 -1.953 1.00 1.05 C ATOM 0 H THR A 10 -8.830 3.917 0.502 1.00 0.58 H new ATOM 0 HA THR A 10 -8.780 1.591 -1.281 1.00 0.70 H new ATOM 0 HB THR A 10 -10.842 3.778 -1.399 1.00 0.82 H new ATOM 0 HG1 THR A 10 -11.677 1.876 0.327 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.356 1.867 -1.861 1.00 1.05 H new ATOM 0 HG22 THR A 10 -10.981 1.908 -2.991 1.00 1.05 H new ATOM 0 HG23 THR A 10 -10.992 0.745 -1.643 1.00 1.05 H new ATOM 152 N THR A 11 -7.208 3.724 -2.390 1.00 0.59 N ATOM 153 CA THR A 11 -6.567 4.437 -3.499 1.00 0.70 C ATOM 154 C THR A 11 -5.170 3.885 -3.787 1.00 0.80 C ATOM 155 O THR A 11 -4.823 3.648 -4.948 1.00 1.51 O ATOM 156 CB THR A 11 -6.467 5.955 -3.228 1.00 0.65 C ATOM 157 OG1 THR A 11 -6.028 6.190 -1.884 1.00 0.51 O ATOM 158 CG2 THR A 11 -7.808 6.638 -3.460 1.00 0.76 C ATOM 0 H THR A 11 -6.578 3.499 -1.620 1.00 0.59 H new ATOM 0 HA THR A 11 -7.201 4.279 -4.371 1.00 0.70 H new ATOM 0 HB THR A 11 -5.740 6.376 -3.922 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.219 7.118 -1.635 1.00 0.51 H new ATOM 0 HG21 THR A 11 -7.712 7.706 -3.263 1.00 0.76 H new ATOM 0 HG22 THR A 11 -8.119 6.487 -4.494 1.00 0.76 H new ATOM 0 HG23 THR A 11 -8.554 6.211 -2.790 1.00 0.76 H new ATOM 166 N GLY A 12 -4.382 3.684 -2.724 1.00 0.88 N ATOM 167 CA GLY A 12 -3.030 3.161 -2.870 1.00 0.94 C ATOM 168 C GLY A 12 -2.896 1.743 -2.350 1.00 0.89 C ATOM 169 O GLY A 12 -2.669 1.536 -1.154 1.00 0.98 O ATOM 0 H GLY A 12 -4.660 3.876 -1.762 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.746 3.187 -3.922 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.334 3.808 -2.336 1.00 0.94 H new ATOM 173 N LEU A 13 -3.034 0.771 -3.257 1.00 0.80 N ATOM 174 CA LEU A 13 -2.934 -0.648 -2.908 1.00 0.75 C ATOM 175 C LEU A 13 -1.607 -1.278 -3.388 1.00 0.67 C ATOM 176 O LEU A 13 -0.966 -1.980 -2.601 1.00 0.63 O ATOM 177 CB LEU A 13 -4.128 -1.434 -3.475 1.00 0.84 C ATOM 178 CG LEU A 13 -5.273 -1.709 -2.491 1.00 0.93 C ATOM 179 CD1 LEU A 13 -6.275 -0.562 -2.488 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.965 -3.019 -2.838 1.00 1.20 C ATOM 0 H LEU A 13 -3.217 0.944 -4.245 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.951 -0.707 -1.820 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.530 -0.884 -4.326 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.763 -2.388 -3.855 1.00 0.84 H new ATOM 0 HG LEU A 13 -4.850 -1.791 -1.490 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -7.077 -0.781 -1.783 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.773 0.359 -2.192 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.694 -0.442 -3.487 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -6.775 -3.201 -2.132 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -6.371 -2.960 -3.848 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -5.246 -3.836 -2.783 1.00 1.20 H new ATOM 192 N PRO A 14 -1.154 -1.058 -4.675 1.00 0.71 N ATOM 193 CA PRO A 14 0.110 -1.646 -5.181 1.00 0.73 C ATOM 194 C PRO A 14 1.371 -1.033 -4.557 1.00 0.75 C ATOM 195 O PRO A 14 2.469 -1.579 -4.710 1.00 0.92 O ATOM 196 CB PRO A 14 0.078 -1.358 -6.693 1.00 0.85 C ATOM 197 CG PRO A 14 -1.310 -0.905 -6.992 1.00 0.91 C ATOM 198 CD PRO A 14 -1.806 -0.255 -5.736 1.00 0.81 C ATOM 0 HA PRO A 14 0.165 -2.705 -4.929 1.00 0.73 H new ATOM 0 HB2 PRO A 14 0.805 -0.591 -6.960 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.330 -2.250 -7.266 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -1.321 -0.204 -7.826 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.944 -1.746 -7.274 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -1.519 0.795 -5.683 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.893 -0.293 -5.662 1.00 0.81 H new ATOM 206 N ALA A 15 1.204 0.096 -3.846 1.00 0.67 N ATOM 207 CA ALA A 15 2.324 0.789 -3.190 1.00 0.73 C ATOM 208 C ALA A 15 2.816 0.020 -1.960 1.00 0.73 C ATOM 209 O ALA A 15 4.025 -0.093 -1.735 1.00 0.88 O ATOM 210 CB ALA A 15 1.917 2.205 -2.804 1.00 0.80 C ATOM 0 H ALA A 15 0.300 0.548 -3.711 1.00 0.67 H new ATOM 0 HA ALA A 15 3.148 0.839 -3.902 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.756 2.705 -2.320 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.632 2.758 -3.699 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.072 2.166 -2.117 1.00 0.80 H new ATOM 216 N LEU A 16 1.865 -0.525 -1.182 1.00 0.64 N ATOM 217 CA LEU A 16 2.179 -1.308 0.023 1.00 0.67 C ATOM 218 C LEU A 16 2.757 -2.678 -0.350 1.00 0.63 C ATOM 219 O LEU A 16 3.642 -3.196 0.341 1.00 0.76 O ATOM 220 CB LEU A 16 0.926 -1.481 0.894 1.00 0.75 C ATOM 221 CG LEU A 16 0.385 -0.196 1.543 1.00 0.96 C ATOM 222 CD1 LEU A 16 -1.111 -0.314 1.785 1.00 1.20 C ATOM 223 CD2 LEU A 16 1.108 0.099 2.852 1.00 1.23 C ATOM 0 H LEU A 16 0.866 -0.436 -1.369 1.00 0.64 H new ATOM 0 HA LEU A 16 2.930 -0.762 0.594 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.137 -1.917 0.281 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.150 -2.199 1.683 1.00 0.75 H new ATOM 0 HG LEU A 16 0.567 0.632 0.857 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -1.479 0.603 2.245 1.00 1.20 H new ATOM 0 HD12 LEU A 16 -1.622 -0.474 0.835 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.307 -1.156 2.449 1.00 1.20 H new ATOM 0 HD21 LEU A 16 0.707 1.013 3.291 1.00 1.23 H new ATOM 0 HD22 LEU A 16 0.962 -0.731 3.544 1.00 1.23 H new ATOM 0 HD23 LEU A 16 2.173 0.226 2.659 1.00 1.23 H new ATOM 235 N ILE A 17 2.255 -3.242 -1.466 1.00 0.53 N ATOM 236 CA ILE A 17 2.714 -4.546 -1.981 1.00 0.52 C ATOM 237 C ILE A 17 4.148 -4.420 -2.531 1.00 0.53 C ATOM 238 O ILE A 17 4.961 -5.340 -2.390 1.00 0.63 O ATOM 239 CB ILE A 17 1.770 -5.105 -3.104 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.261 -4.862 -2.792 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.034 -6.596 -3.365 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.249 -5.409 -1.458 1.00 0.64 C ATOM 0 H ILE A 17 1.525 -2.810 -2.032 1.00 0.53 H new ATOM 0 HA ILE A 17 2.693 -5.248 -1.148 1.00 0.52 H new ATOM 0 HB ILE A 17 2.006 -4.547 -4.010 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.075 -3.788 -2.816 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.330 -5.306 -3.593 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.364 -6.953 -4.148 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.068 -6.732 -3.682 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.857 -7.162 -2.451 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.309 -5.180 -1.352 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.106 -6.489 -1.429 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.305 -4.948 -0.640 1.00 0.64 H new ATOM 254 N SER A 18 4.438 -3.256 -3.141 1.00 0.53 N ATOM 255 CA SER A 18 5.762 -2.963 -3.704 1.00 0.60 C ATOM 256 C SER A 18 6.781 -2.659 -2.599 1.00 0.59 C ATOM 257 O SER A 18 7.973 -2.942 -2.754 1.00 0.88 O ATOM 258 CB SER A 18 5.677 -1.783 -4.674 1.00 0.73 C ATOM 259 OG SER A 18 4.870 -2.101 -5.795 1.00 0.80 O ATOM 0 H SER A 18 3.764 -2.499 -3.255 1.00 0.53 H new ATOM 0 HA SER A 18 6.099 -3.848 -4.244 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.265 -0.915 -4.160 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.678 -1.510 -5.008 1.00 0.73 H new ATOM 0 HG SER A 18 3.927 -2.104 -5.529 1.00 0.80 H new ATOM 265 N TRP A 19 6.295 -2.091 -1.480 1.00 0.49 N ATOM 266 CA TRP A 19 7.146 -1.760 -0.327 1.00 0.54 C ATOM 267 C TRP A 19 7.535 -3.020 0.456 1.00 0.50 C ATOM 268 O TRP A 19 8.671 -3.135 0.932 1.00 0.59 O ATOM 269 CB TRP A 19 6.438 -0.763 0.594 1.00 0.68 C ATOM 270 CG TRP A 19 6.811 0.668 0.321 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.176 1.540 -0.518 1.00 0.96 C ATOM 272 CD2 TRP A 19 7.907 1.396 0.878 1.00 0.63 C ATOM 273 NE1 TRP A 19 6.816 2.763 -0.512 1.00 1.09 N ATOM 274 CE2 TRP A 19 7.888 2.713 0.344 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.940 1.093 1.795 1.00 0.84 C ATOM 276 CZ2 TRP A 19 8.820 3.720 0.669 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.875 2.063 2.126 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.825 3.380 1.573 1.00 1.24 C ATOM 0 H TRP A 19 5.312 -1.852 -1.352 1.00 0.49 H new ATOM 0 HA TRP A 19 8.059 -1.302 -0.708 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.360 -0.878 0.482 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.678 -1.002 1.630 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.299 1.306 -1.102 1.00 0.96 H new ATOM 0 HE1 TRP A 19 6.536 3.577 -1.059 1.00 1.09 H new ATOM 0 HE3 TRP A 19 9.001 0.109 2.236 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 8.758 4.708 0.238 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.663 1.816 2.822 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.567 4.112 1.856 1.00 1.24 H new ATOM 289 N ILE A 20 6.586 -3.969 0.571 1.00 0.52 N ATOM 290 CA ILE A 20 6.827 -5.244 1.275 1.00 0.56 C ATOM 291 C ILE A 20 7.674 -6.200 0.417 1.00 0.59 C ATOM 292 O ILE A 20 8.444 -7.004 0.950 1.00 0.75 O ATOM 293 CB ILE A 20 5.509 -5.954 1.717 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.511 -6.107 0.555 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.861 -5.202 2.872 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.530 -7.479 -0.080 1.00 1.33 C ATOM 0 H ILE A 20 5.646 -3.877 0.186 1.00 0.52 H new ATOM 0 HA ILE A 20 7.378 -4.988 2.180 1.00 0.56 H new ATOM 0 HB ILE A 20 5.780 -6.957 2.047 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.505 -5.898 0.920 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.735 -5.360 -0.206 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.943 -5.710 3.168 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.548 -5.172 3.718 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.627 -4.185 2.558 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.802 -7.515 -0.891 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.525 -7.683 -0.476 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.276 -8.230 0.668 1.00 1.33 H new ATOM 308 N LYS A 21 7.520 -6.090 -0.918 1.00 0.54 N ATOM 309 CA LYS A 21 8.276 -6.914 -1.874 1.00 0.66 C ATOM 310 C LYS A 21 9.718 -6.414 -2.012 1.00 0.60 C ATOM 311 O LYS A 21 10.639 -7.210 -2.228 1.00 0.70 O ATOM 312 CB LYS A 21 7.590 -6.918 -3.243 1.00 0.79 C ATOM 313 CG LYS A 21 6.414 -7.877 -3.331 1.00 1.01 C ATOM 314 CD LYS A 21 5.842 -7.934 -4.737 1.00 1.03 C ATOM 315 CE LYS A 21 4.781 -9.017 -4.861 1.00 1.13 C ATOM 316 NZ LYS A 21 4.139 -9.018 -6.205 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.874 -5.434 -1.357 1.00 0.54 H new ATOM 0 HA LYS A 21 8.300 -7.933 -1.488 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.244 -5.910 -3.470 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.322 -7.183 -4.006 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.733 -8.874 -3.027 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.636 -7.565 -2.634 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.409 -6.967 -4.995 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.644 -8.125 -5.450 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.234 -9.991 -4.675 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.019 -8.868 -4.096 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.423 -9.771 -6.247 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.685 -8.098 -6.373 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.861 -9.186 -6.934 1.00 1.58 H new ATOM 330 N ARG A 22 9.902 -5.088 -1.876 1.00 0.56 N ATOM 331 CA ARG A 22 11.229 -4.461 -1.960 1.00 0.56 C ATOM 332 C ARG A 22 11.987 -4.593 -0.633 1.00 0.52 C ATOM 333 O ARG A 22 13.221 -4.597 -0.615 1.00 0.66 O ATOM 334 CB ARG A 22 11.107 -2.983 -2.348 1.00 0.63 C ATOM 335 CG ARG A 22 10.816 -2.761 -3.825 1.00 0.92 C ATOM 336 CD ARG A 22 10.707 -1.282 -4.159 1.00 1.04 C ATOM 337 NE ARG A 22 10.467 -1.060 -5.589 1.00 1.25 N ATOM 338 CZ ARG A 22 10.319 0.144 -6.162 1.00 1.56 C ATOM 339 NH1 ARG A 22 10.382 1.264 -5.444 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.108 0.225 -7.468 1.00 2.06 N ATOM 0 H ARG A 22 9.142 -4.429 -1.707 1.00 0.56 H new ATOM 0 HA ARG A 22 11.793 -4.983 -2.733 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.313 -2.526 -1.757 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.033 -2.470 -2.088 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.607 -3.212 -4.424 1.00 0.92 H new ATOM 0 HG3 ARG A 22 9.887 -3.264 -4.093 1.00 0.92 H new ATOM 0 HD2 ARG A 22 9.896 -0.838 -3.582 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.625 -0.774 -3.862 1.00 1.04 H new ATOM 0 HE ARG A 22 10.408 -1.881 -6.192 1.00 1.25 H new ATOM 0 HH11 ARG A 22 10.546 1.217 -4.438 1.00 1.61 H new ATOM 0 HH12 ARG A 22 10.267 2.169 -5.900 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.059 -0.625 -8.030 1.00 2.06 H new ATOM 0 HH22 ARG A 22 9.995 1.137 -7.911 1.00 2.06 H new ATOM 354 N LYS A 23 11.230 -4.709 0.471 1.00 0.54 N ATOM 355 CA LYS A 23 11.808 -4.867 1.813 1.00 0.58 C ATOM 356 C LYS A 23 12.119 -6.338 2.114 1.00 0.55 C ATOM 357 O LYS A 23 12.976 -6.636 2.952 1.00 0.59 O ATOM 358 CB LYS A 23 10.854 -4.315 2.875 1.00 0.76 C ATOM 359 CG LYS A 23 11.007 -2.822 3.121 1.00 0.87 C ATOM 360 CD LYS A 23 10.096 -2.350 4.246 1.00 0.92 C ATOM 361 CE LYS A 23 10.438 -0.936 4.698 1.00 1.04 C ATOM 362 NZ LYS A 23 11.684 -0.892 5.512 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.210 -4.696 0.458 1.00 0.54 H new ATOM 0 HA LYS A 23 12.741 -4.304 1.839 1.00 0.58 H new ATOM 0 HB2 LYS A 23 9.828 -4.520 2.570 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.021 -4.847 3.812 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.044 -2.597 3.371 1.00 0.87 H new ATOM 0 HG3 LYS A 23 10.774 -2.275 2.208 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.059 -2.384 3.912 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.180 -3.032 5.092 1.00 0.92 H new ATOM 0 HE2 LYS A 23 10.554 -0.295 3.824 1.00 1.04 H new ATOM 0 HE3 LYS A 23 9.610 -0.533 5.281 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 11.814 0.066 5.896 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 11.611 -1.572 6.295 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.498 -1.139 4.914 1.00 1.28 H new ATOM 376 N ARG A 24 11.414 -7.244 1.421 1.00 0.60 N ATOM 377 CA ARG A 24 11.600 -8.690 1.591 1.00 0.70 C ATOM 378 C ARG A 24 12.649 -9.236 0.613 1.00 0.66 C ATOM 379 O ARG A 24 13.353 -10.201 0.929 1.00 0.76 O ATOM 380 CB ARG A 24 10.267 -9.417 1.387 1.00 0.89 C ATOM 381 CG ARG A 24 10.087 -10.643 2.272 1.00 1.36 C ATOM 382 CD ARG A 24 8.742 -11.307 2.033 1.00 1.41 C ATOM 383 NE ARG A 24 8.542 -12.475 2.897 1.00 1.42 N ATOM 384 CZ ARG A 24 7.432 -13.227 2.920 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.396 -12.951 2.129 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.359 -14.262 3.745 1.00 1.78 N ATOM 0 H ARG A 24 10.704 -6.996 0.732 1.00 0.60 H new ATOM 0 HA ARG A 24 11.958 -8.867 2.605 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.452 -8.720 1.580 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.187 -9.720 0.343 1.00 0.89 H new ATOM 0 HG2 ARG A 24 10.887 -11.357 2.074 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.170 -10.353 3.319 1.00 1.36 H new ATOM 0 HD2 ARG A 24 7.945 -10.585 2.210 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.669 -11.612 0.989 1.00 1.41 H new ATOM 0 HE ARG A 24 9.302 -12.734 3.526 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.439 -12.156 1.492 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.560 -13.535 2.161 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.144 -14.482 4.357 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.517 -14.838 3.767 1.00 1.78 H new ATOM 400 N GLN A 25 12.744 -8.612 -0.572 1.00 0.59 N ATOM 401 CA GLN A 25 13.704 -9.029 -1.603 1.00 0.62 C ATOM 402 C GLN A 25 15.040 -8.290 -1.454 1.00 0.58 C ATOM 403 O GLN A 25 16.106 -8.908 -1.545 1.00 0.68 O ATOM 404 CB GLN A 25 13.130 -8.793 -3.007 1.00 0.70 C ATOM 405 CG GLN A 25 12.017 -9.765 -3.391 1.00 1.11 C ATOM 406 CD GLN A 25 11.448 -9.517 -4.782 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.157 -9.101 -5.703 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.154 -9.773 -4.940 1.00 1.28 N ATOM 0 H GLN A 25 12.166 -7.815 -0.839 1.00 0.59 H new ATOM 0 HA GLN A 25 13.885 -10.095 -1.469 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.746 -7.775 -3.065 1.00 0.70 H new ATOM 0 HB3 GLN A 25 13.936 -8.872 -3.737 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.401 -10.784 -3.341 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.212 -9.691 -2.659 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.602 -10.116 -4.154 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.712 -9.627 -5.848 1.00 1.28 H new ATOM 417 N GLN A 26 14.969 -6.972 -1.225 1.00 0.55 N ATOM 418 CA GLN A 26 16.167 -6.143 -1.060 1.00 0.64 C ATOM 419 C GLN A 26 16.450 -5.873 0.420 1.00 0.76 C ATOM 420 O GLN A 26 17.567 -6.072 0.898 1.00 0.87 O ATOM 421 CB GLN A 26 16.019 -4.819 -1.824 1.00 0.78 C ATOM 422 CG GLN A 26 16.148 -4.963 -3.332 1.00 0.82 C ATOM 423 CD GLN A 26 15.982 -3.642 -4.059 1.00 1.06 C ATOM 424 OE1 GLN A 26 14.875 -3.266 -4.441 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.086 -2.931 -4.254 1.00 1.13 N ATOM 0 H GLN A 26 14.092 -6.457 -1.150 1.00 0.55 H new ATOM 0 HA GLN A 26 17.013 -6.692 -1.474 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.047 -4.383 -1.592 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.775 -4.119 -1.469 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.124 -5.385 -3.571 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.399 -5.668 -3.692 1.00 0.82 H new ATOM 0 HE21 GLN A 26 17.984 -3.281 -3.920 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.036 -2.034 -4.738 1.00 1.13 H new HETATM 434 N NH2 A 27 15.424 -5.418 1.139 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.967 2.989 2.658 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 7.247 2.427 4.665 1.00 1.25 C HETATM 440 CC2 3UQ A 101 8.155 3.525 4.783 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.601 4.638 4.070 1.00 1.10 C HETATM 442 CC4 3UQ A 101 6.134 2.862 3.880 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.350 4.227 3.513 1.00 1.11 C