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 -86:sc= 1.28 USER MOD Single : A 11 THR OG1 : rot -94:sc= 0.157 USER MOD Single : A 18 SER OG : rot 94:sc= 1.24 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0198) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.345 9.776 8.829 1.00 2.35 N ATOM 2 CA GLY A 1 -14.485 8.820 8.901 1.00 1.58 C ATOM 3 C GLY A 1 -14.407 7.744 7.836 1.00 1.16 C ATOM 4 O GLY A 1 -13.319 7.443 7.330 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.444 10.492 9.577 1.00 2.35 H new ATOM 0 H2 GLY A 1 -12.451 9.261 8.959 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.343 10.244 7.900 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -14.501 8.352 9.885 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.421 9.367 8.793 1.00 1.58 H new ATOM 10 N ILE A 2 -15.575 7.180 7.481 1.00 1.20 N ATOM 11 CA ILE A 2 -15.672 6.113 6.463 1.00 1.08 C ATOM 12 C ILE A 2 -15.220 6.596 5.075 1.00 1.43 C ATOM 13 O ILE A 2 -14.527 5.869 4.353 1.00 2.45 O ATOM 14 CB ILE A 2 -17.108 5.507 6.370 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.207 6.588 6.311 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.360 4.570 7.543 1.00 1.45 C ATOM 17 CD1 ILE A 2 -18.637 6.941 4.903 1.00 1.69 C ATOM 0 H ILE A 2 -16.472 7.446 7.886 1.00 1.20 H new ATOM 0 HA ILE A 2 -14.993 5.327 6.795 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.157 4.948 5.435 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -19.076 6.242 6.871 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.846 7.488 6.808 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.365 4.154 7.467 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.630 3.761 7.526 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.266 5.123 8.477 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.412 7.707 4.940 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.780 7.318 4.345 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -19.029 6.052 4.409 1.00 1.69 H new ATOM 29 N GLY A 3 -15.600 7.838 4.732 1.00 1.01 N ATOM 30 CA GLY A 3 -15.236 8.429 3.445 1.00 1.23 C ATOM 31 C GLY A 3 -13.754 8.764 3.341 1.00 0.93 C ATOM 32 O GLY A 3 -13.171 8.672 2.258 1.00 1.16 O ATOM 0 H GLY A 3 -16.158 8.447 5.331 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.503 7.738 2.646 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.820 9.337 3.290 1.00 1.23 H new ATOM 36 N ALA A 4 -13.144 9.133 4.480 1.00 0.96 N ATOM 37 CA ALA A 4 -11.719 9.477 4.536 1.00 0.91 C ATOM 38 C ALA A 4 -10.841 8.229 4.396 1.00 0.91 C ATOM 39 O ALA A 4 -9.899 8.215 3.592 1.00 1.37 O ATOM 40 CB ALA A 4 -11.401 10.216 5.830 1.00 1.32 C ATOM 0 H ALA A 4 -13.622 9.200 5.378 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.498 10.135 3.696 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.340 10.464 5.856 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.989 11.132 5.880 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.646 9.581 6.681 1.00 1.32 H new ATOM 46 N VAL A 5 -11.179 7.171 5.161 1.00 0.84 N ATOM 47 CA VAL A 5 -10.431 5.898 5.122 1.00 0.86 C ATOM 48 C VAL A 5 -10.577 5.198 3.763 1.00 0.72 C ATOM 49 O VAL A 5 -9.625 4.588 3.268 1.00 0.86 O ATOM 50 CB VAL A 5 -10.838 4.918 6.265 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.262 5.385 7.594 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.355 4.748 6.377 1.00 1.11 C ATOM 0 H VAL A 5 -11.964 7.173 5.812 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.386 6.167 5.274 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.422 3.943 6.012 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -10.555 4.691 8.382 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.175 5.420 7.527 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.643 6.379 7.827 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.585 4.056 7.187 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.815 5.714 6.583 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.747 4.352 5.440 1.00 1.11 H new ATOM 62 N LEU A 6 -11.776 5.313 3.163 1.00 0.63 N ATOM 63 CA LEU A 6 -12.062 4.715 1.851 1.00 0.66 C ATOM 64 C LEU A 6 -11.360 5.478 0.722 1.00 0.68 C ATOM 65 O LEU A 6 -10.952 4.876 -0.276 1.00 1.05 O ATOM 66 CB LEU A 6 -13.575 4.680 1.592 1.00 0.80 C ATOM 67 CG LEU A 6 -14.331 3.502 2.224 1.00 0.91 C ATOM 68 CD1 LEU A 6 -15.792 3.864 2.439 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.222 2.255 1.352 1.00 1.13 C ATOM 0 H LEU A 6 -12.564 5.817 3.570 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.677 3.695 1.866 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -14.010 5.608 1.963 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.740 4.658 0.515 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.875 3.287 3.190 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -16.314 3.019 2.888 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -15.859 4.726 3.103 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -16.251 4.107 1.481 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.765 1.435 1.821 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -14.649 2.459 0.370 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -13.173 1.979 1.241 1.00 1.13 H new ATOM 81 N LYS A 7 -11.209 6.803 0.902 1.00 0.57 N ATOM 82 CA LYS A 7 -10.547 7.666 -0.089 1.00 0.64 C ATOM 83 C LYS A 7 -9.028 7.462 -0.099 1.00 0.66 C ATOM 84 O LYS A 7 -8.395 7.573 -1.154 1.00 0.74 O ATOM 85 CB LYS A 7 -10.868 9.138 0.180 1.00 0.73 C ATOM 86 CG LYS A 7 -12.183 9.597 -0.428 1.00 1.05 C ATOM 87 CD LYS A 7 -12.445 11.067 -0.140 1.00 1.19 C ATOM 88 CE LYS A 7 -13.755 11.531 -0.756 1.00 1.59 C ATOM 89 NZ LYS A 7 -14.032 12.963 -0.456 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.539 7.300 1.730 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.932 7.384 -1.069 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -10.898 9.303 1.257 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -10.061 9.755 -0.214 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -12.164 9.434 -1.506 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -13.000 8.995 -0.029 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -12.471 11.229 0.938 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.624 11.668 -0.532 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -13.720 11.386 -1.836 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -14.572 10.916 -0.378 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -14.934 13.241 -0.893 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -14.091 13.097 0.574 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -13.265 13.552 -0.839 1.00 1.52 H new ATOM 103 N VAL A 8 -8.452 7.165 1.076 1.00 0.65 N ATOM 104 CA VAL A 8 -7.000 6.934 1.192 1.00 0.75 C ATOM 105 C VAL A 8 -6.634 5.450 0.996 1.00 0.73 C ATOM 106 O VAL A 8 -5.451 5.113 0.882 1.00 1.09 O ATOM 107 CB VAL A 8 -6.408 7.445 2.542 1.00 0.88 C ATOM 108 CG1 VAL A 8 -6.343 8.965 2.554 1.00 0.99 C ATOM 109 CG2 VAL A 8 -7.190 6.940 3.757 1.00 0.86 C ATOM 0 H VAL A 8 -8.963 7.079 1.954 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.552 7.518 0.388 1.00 0.75 H new ATOM 0 HB VAL A 8 -5.399 7.039 2.618 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -5.928 9.304 3.503 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -5.709 9.309 1.737 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -7.346 9.373 2.431 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.734 7.326 4.669 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -8.223 7.284 3.694 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.171 5.850 3.775 1.00 0.86 H new ATOM 119 N LEU A 9 -7.653 4.579 0.958 1.00 0.61 N ATOM 120 CA LEU A 9 -7.442 3.139 0.777 1.00 0.66 C ATOM 121 C LEU A 9 -7.674 2.710 -0.678 1.00 0.63 C ATOM 122 O LEU A 9 -7.097 1.716 -1.129 1.00 0.80 O ATOM 123 CB LEU A 9 -8.367 2.343 1.712 1.00 0.82 C ATOM 124 CG LEU A 9 -7.897 0.925 2.073 1.00 0.99 C ATOM 125 CD1 LEU A 9 -6.905 0.954 3.230 1.00 1.17 C ATOM 126 CD2 LEU A 9 -9.089 0.043 2.416 1.00 1.19 C ATOM 0 H LEU A 9 -8.632 4.849 1.051 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.403 2.925 1.028 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.493 2.909 2.635 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -9.349 2.272 1.245 1.00 0.82 H new ATOM 0 HG LEU A 9 -7.389 0.505 1.205 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.589 -0.063 3.464 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.036 1.548 2.949 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -7.380 1.397 4.105 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -8.740 -0.958 2.669 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -9.623 0.467 3.266 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -9.759 -0.013 1.558 1.00 1.19 H new ATOM 138 N THR A 10 -8.517 3.462 -1.404 1.00 0.58 N ATOM 139 CA THR A 10 -8.830 3.154 -2.811 1.00 0.70 C ATOM 140 C THR A 10 -7.789 3.732 -3.782 1.00 0.70 C ATOM 141 O THR A 10 -7.834 3.447 -4.983 1.00 0.88 O ATOM 142 CB THR A 10 -10.226 3.680 -3.214 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.359 5.059 -2.850 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.334 2.864 -2.557 1.00 1.05 C ATOM 0 H THR A 10 -8.994 4.287 -1.041 1.00 0.58 H new ATOM 0 HA THR A 10 -8.814 2.067 -2.884 1.00 0.70 H new ATOM 0 HB THR A 10 -10.322 3.580 -4.295 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.662 5.124 -1.920 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.304 3.258 -2.860 1.00 1.05 H new ATOM 0 HG22 THR A 10 -11.252 1.823 -2.868 1.00 1.05 H new ATOM 0 HG23 THR A 10 -11.239 2.927 -1.473 1.00 1.05 H new ATOM 152 N THR A 11 -6.855 4.534 -3.254 1.00 0.59 N ATOM 153 CA THR A 11 -5.808 5.156 -4.070 1.00 0.70 C ATOM 154 C THR A 11 -4.466 4.441 -3.910 1.00 0.80 C ATOM 155 O THR A 11 -3.787 4.162 -4.903 1.00 1.51 O ATOM 156 CB THR A 11 -5.627 6.651 -3.727 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.545 6.826 -2.308 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.775 7.485 -4.283 1.00 0.76 C ATOM 0 H THR A 11 -6.805 4.767 -2.262 1.00 0.59 H new ATOM 0 HA THR A 11 -6.137 5.067 -5.105 1.00 0.70 H new ATOM 0 HB THR A 11 -4.700 6.991 -4.188 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.435 7.027 -1.951 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.621 8.533 -4.026 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.810 7.378 -5.367 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.716 7.141 -3.854 1.00 0.76 H new ATOM 166 N GLY A 12 -4.093 4.147 -2.656 1.00 0.88 N ATOM 167 CA GLY A 12 -2.832 3.471 -2.378 1.00 0.94 C ATOM 168 C GLY A 12 -2.998 1.978 -2.165 1.00 0.89 C ATOM 169 O GLY A 12 -3.528 1.550 -1.135 1.00 0.98 O ATOM 0 H GLY A 12 -4.647 4.368 -1.828 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.144 3.641 -3.206 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.377 3.911 -1.491 1.00 0.94 H new ATOM 173 N LEU A 13 -2.541 1.190 -3.147 1.00 0.80 N ATOM 174 CA LEU A 13 -2.625 -0.273 -3.084 1.00 0.75 C ATOM 175 C LEU A 13 -1.314 -0.943 -3.551 1.00 0.67 C ATOM 176 O LEU A 13 -0.836 -1.853 -2.868 1.00 0.63 O ATOM 177 CB LEU A 13 -3.812 -0.793 -3.917 1.00 0.84 C ATOM 178 CG LEU A 13 -4.467 -2.082 -3.400 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.512 -1.774 -2.334 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.092 -2.859 -4.549 1.00 1.20 C ATOM 0 H LEU A 13 -2.107 1.545 -3.999 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.785 -0.540 -2.039 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.572 -0.013 -3.962 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.470 -0.964 -4.938 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.691 -2.697 -2.945 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -5.961 -2.704 -1.985 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.037 -1.263 -1.496 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.286 -1.134 -2.758 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.552 -3.770 -4.165 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.852 -2.245 -5.033 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.321 -3.120 -5.274 1.00 1.20 H new ATOM 192 N PRO A 14 -0.694 -0.525 -4.712 1.00 0.71 N ATOM 193 CA PRO A 14 0.557 -1.137 -5.210 1.00 0.73 C ATOM 194 C PRO A 14 1.816 -0.644 -4.482 1.00 0.75 C ATOM 195 O PRO A 14 2.897 -1.217 -4.653 1.00 0.92 O ATOM 196 CB PRO A 14 0.609 -0.717 -6.691 1.00 0.85 C ATOM 197 CG PRO A 14 -0.666 0.018 -6.964 1.00 0.91 C ATOM 198 CD PRO A 14 -1.132 0.541 -5.640 1.00 0.81 C ATOM 0 HA PRO A 14 0.549 -2.215 -5.049 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.473 -0.082 -6.885 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.702 -1.588 -7.339 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.504 0.832 -7.670 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.411 -0.644 -7.406 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.678 1.502 -5.399 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.212 0.684 -5.616 1.00 0.81 H new ATOM 206 N ALA A 15 1.665 0.415 -3.667 1.00 0.67 N ATOM 207 CA ALA A 15 2.784 0.996 -2.910 1.00 0.73 C ATOM 208 C ALA A 15 3.219 0.094 -1.750 1.00 0.73 C ATOM 209 O ALA A 15 4.418 -0.088 -1.516 1.00 0.88 O ATOM 210 CB ALA A 15 2.408 2.380 -2.396 1.00 0.80 C ATOM 0 H ALA A 15 0.773 0.887 -3.517 1.00 0.67 H new ATOM 0 HA ALA A 15 3.632 1.084 -3.589 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.244 2.800 -1.837 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.172 3.029 -3.239 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.538 2.302 -1.744 1.00 0.80 H new ATOM 216 N LEU A 16 2.234 -0.481 -1.041 1.00 0.64 N ATOM 217 CA LEU A 16 2.496 -1.380 0.094 1.00 0.67 C ATOM 218 C LEU A 16 3.053 -2.727 -0.381 1.00 0.63 C ATOM 219 O LEU A 16 3.917 -3.315 0.278 1.00 0.76 O ATOM 220 CB LEU A 16 1.213 -1.605 0.908 1.00 0.75 C ATOM 221 CG LEU A 16 0.690 -0.383 1.677 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.214 0.471 0.795 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.052 -0.823 2.930 1.00 1.23 C ATOM 0 H LEU A 16 1.243 -0.338 -1.236 1.00 0.64 H new ATOM 0 HA LEU A 16 3.244 -0.904 0.728 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.430 -1.948 0.231 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.393 -2.410 1.620 1.00 0.75 H new ATOM 0 HG LEU A 16 1.546 0.224 1.973 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.571 1.330 1.363 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.347 0.818 -0.073 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.065 -0.123 0.463 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.416 0.055 3.464 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.896 -1.454 2.651 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.624 -1.385 3.575 1.00 1.23 H new ATOM 235 N ILE A 17 2.561 -3.187 -1.545 1.00 0.53 N ATOM 236 CA ILE A 17 2.990 -4.460 -2.153 1.00 0.52 C ATOM 237 C ILE A 17 4.429 -4.346 -2.692 1.00 0.53 C ATOM 238 O ILE A 17 5.228 -5.281 -2.554 1.00 0.63 O ATOM 239 CB ILE A 17 2.030 -4.908 -3.311 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.527 -4.654 -2.976 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.257 -6.380 -3.686 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.007 -5.292 -1.687 1.00 0.64 C ATOM 0 H ILE A 17 1.857 -2.689 -2.090 1.00 0.53 H new ATOM 0 HA ILE A 17 2.954 -5.217 -1.369 1.00 0.52 H new ATOM 0 HB ILE A 17 2.278 -4.288 -4.172 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.366 -3.578 -2.915 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.076 -5.020 -3.807 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.577 -6.660 -4.491 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.286 -6.517 -4.017 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.069 -7.010 -2.817 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.047 -5.047 -1.560 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.124 -6.374 -1.744 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.573 -4.910 -0.838 1.00 0.64 H new ATOM 254 N SER A 18 4.745 -3.184 -3.290 1.00 0.53 N ATOM 255 CA SER A 18 6.080 -2.917 -3.846 1.00 0.60 C ATOM 256 C SER A 18 7.115 -2.688 -2.738 1.00 0.59 C ATOM 257 O SER A 18 8.293 -3.024 -2.902 1.00 0.88 O ATOM 258 CB SER A 18 6.035 -1.701 -4.773 1.00 0.73 C ATOM 259 OG SER A 18 5.189 -1.937 -5.885 1.00 0.80 O ATOM 0 H SER A 18 4.088 -2.411 -3.400 1.00 0.53 H new ATOM 0 HA SER A 18 6.382 -3.796 -4.416 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.680 -0.832 -4.220 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.041 -1.468 -5.121 1.00 0.73 H new ATOM 0 HG SER A 18 4.291 -1.596 -5.691 1.00 0.80 H new ATOM 265 N TRP A 19 6.656 -2.127 -1.606 1.00 0.49 N ATOM 266 CA TRP A 19 7.523 -1.856 -0.450 1.00 0.54 C ATOM 267 C TRP A 19 7.862 -3.144 0.309 1.00 0.50 C ATOM 268 O TRP A 19 8.993 -3.310 0.780 1.00 0.59 O ATOM 269 CB TRP A 19 6.857 -0.848 0.491 1.00 0.68 C ATOM 270 CG TRP A 19 7.286 0.573 0.247 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.871 1.400 -0.760 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.215 1.341 1.019 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.491 2.629 -0.659 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.323 2.631 0.433 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.996 1.093 2.172 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.147 3.663 0.925 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.822 2.091 2.672 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.905 3.380 2.060 1.00 1.24 C ATOM 0 H TRP A 19 5.684 -1.852 -1.468 1.00 0.49 H new ATOM 0 HA TRP A 19 8.454 -1.431 -0.825 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.775 -0.917 0.378 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.088 -1.117 1.522 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.159 1.130 -1.526 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.353 3.413 -1.296 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.950 0.131 2.661 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.189 4.629 0.444 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.419 1.887 3.549 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.555 4.135 2.477 1.00 1.24 H new ATOM 289 N ILE A 20 6.878 -4.059 0.408 1.00 0.52 N ATOM 290 CA ILE A 20 7.074 -5.349 1.097 1.00 0.56 C ATOM 291 C ILE A 20 7.901 -6.321 0.239 1.00 0.59 C ATOM 292 O ILE A 20 8.677 -7.118 0.772 1.00 0.75 O ATOM 293 CB ILE A 20 5.732 -6.027 1.521 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.760 -6.197 0.339 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.066 -5.239 2.642 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.778 -7.585 -0.264 1.00 1.33 C ATOM 0 H ILE A 20 5.943 -3.929 0.021 1.00 0.52 H new ATOM 0 HA ILE A 20 7.624 -5.117 2.009 1.00 0.56 H new ATOM 0 HB ILE A 20 5.981 -7.025 1.881 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.749 -5.969 0.675 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.010 -5.471 -0.434 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.133 -5.726 2.924 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.731 -5.201 3.505 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.857 -4.225 2.300 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.069 -7.632 -1.091 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.779 -7.809 -0.631 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.498 -8.315 0.495 1.00 1.33 H new ATOM 308 N LYS A 21 7.726 -6.232 -1.093 1.00 0.54 N ATOM 309 CA LYS A 21 8.458 -7.082 -2.047 1.00 0.66 C ATOM 310 C LYS A 21 9.914 -6.628 -2.195 1.00 0.60 C ATOM 311 O LYS A 21 10.814 -7.457 -2.366 1.00 0.70 O ATOM 312 CB LYS A 21 7.772 -7.070 -3.416 1.00 0.79 C ATOM 313 CG LYS A 21 6.526 -7.939 -3.485 1.00 1.01 C ATOM 314 CD LYS A 21 5.971 -8.008 -4.899 1.00 1.03 C ATOM 315 CE LYS A 21 4.805 -8.978 -4.992 1.00 1.13 C ATOM 316 NZ LYS A 21 4.219 -9.014 -6.361 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.080 -5.576 -1.533 1.00 0.54 H new ATOM 0 HA LYS A 21 8.452 -8.098 -1.652 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.503 -6.044 -3.668 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.482 -7.408 -4.171 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.763 -8.944 -3.137 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.765 -7.540 -2.814 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.646 -7.016 -5.213 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.759 -8.317 -5.586 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.141 -9.977 -4.715 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.036 -8.690 -4.275 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.427 -9.687 -6.382 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.875 -8.066 -6.616 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.946 -9.313 -7.042 1.00 1.58 H new ATOM 330 N ARG A 22 10.131 -5.303 -2.117 1.00 0.56 N ATOM 331 CA ARG A 22 11.475 -4.717 -2.225 1.00 0.56 C ATOM 332 C ARG A 22 12.254 -4.855 -0.911 1.00 0.52 C ATOM 333 O ARG A 22 13.487 -4.930 -0.922 1.00 0.66 O ATOM 334 CB ARG A 22 11.386 -3.242 -2.626 1.00 0.63 C ATOM 335 CG ARG A 22 11.112 -3.028 -4.107 1.00 0.92 C ATOM 336 CD ARG A 22 11.134 -1.553 -4.470 1.00 1.04 C ATOM 337 NE ARG A 22 10.897 -1.335 -5.902 1.00 1.25 N ATOM 338 CZ ARG A 22 11.144 -0.189 -6.553 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.640 0.871 -5.917 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.892 -0.105 -7.852 1.00 2.06 N ATOM 0 H ARG A 22 9.389 -4.617 -1.979 1.00 0.56 H new ATOM 0 HA ARG A 22 12.012 -5.266 -2.998 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.596 -2.764 -2.046 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.320 -2.746 -2.363 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.858 -3.560 -4.697 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.141 -3.452 -4.364 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.374 -1.026 -3.893 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.098 -1.126 -4.193 1.00 1.04 H new ATOM 0 HE ARG A 22 10.516 -2.112 -6.442 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.838 0.819 -4.918 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.821 1.734 -6.429 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.512 -0.910 -8.351 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.078 0.764 -8.352 1.00 2.06 H new ATOM 354 N LYS A 23 11.522 -4.895 0.215 1.00 0.54 N ATOM 355 CA LYS A 23 12.130 -5.042 1.543 1.00 0.58 C ATOM 356 C LYS A 23 12.359 -6.516 1.901 1.00 0.55 C ATOM 357 O LYS A 23 13.161 -6.824 2.787 1.00 0.59 O ATOM 358 CB LYS A 23 11.257 -4.377 2.609 1.00 0.76 C ATOM 359 CG LYS A 23 11.470 -2.876 2.714 1.00 0.87 C ATOM 360 CD LYS A 23 10.649 -2.272 3.843 1.00 0.92 C ATOM 361 CE LYS A 23 11.068 -0.839 4.137 1.00 1.04 C ATOM 362 NZ LYS A 23 12.360 -0.772 4.878 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.504 -4.827 0.229 1.00 0.54 H new ATOM 0 HA LYS A 23 13.101 -4.547 1.513 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.209 -4.573 2.383 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.466 -4.835 3.576 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.527 -2.669 2.881 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.197 -2.402 1.771 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.592 -2.295 3.578 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.765 -2.877 4.742 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.159 -0.289 3.200 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.290 -0.347 4.721 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.564 0.216 5.131 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.294 -1.344 5.744 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.124 -1.141 4.277 1.00 1.28 H new ATOM 376 N ARG A 24 11.648 -7.416 1.204 1.00 0.60 N ATOM 377 CA ARG A 24 11.774 -8.860 1.428 1.00 0.70 C ATOM 378 C ARG A 24 12.804 -9.475 0.471 1.00 0.66 C ATOM 379 O ARG A 24 13.478 -10.448 0.822 1.00 0.76 O ATOM 380 CB ARG A 24 10.414 -9.546 1.247 1.00 0.89 C ATOM 381 CG ARG A 24 10.226 -10.787 2.108 1.00 1.36 C ATOM 382 CD ARG A 24 8.885 -11.450 1.839 1.00 1.41 C ATOM 383 NE ARG A 24 8.696 -12.656 2.652 1.00 1.42 N ATOM 384 CZ ARG A 24 7.682 -13.523 2.509 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.743 -13.337 1.582 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.610 -14.583 3.302 1.00 1.78 N ATOM 0 H ARG A 24 10.977 -7.165 0.478 1.00 0.60 H new ATOM 0 HA ARG A 24 12.118 -9.016 2.450 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.625 -8.832 1.480 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.295 -9.822 0.199 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.030 -11.495 1.909 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.294 -10.515 3.161 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.082 -10.743 2.048 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.814 -11.710 0.783 1.00 1.41 H new ATOM 0 HE ARG A 24 9.385 -12.850 3.379 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.788 -12.525 0.966 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.979 -14.007 1.488 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.323 -14.736 4.015 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.842 -15.246 3.199 1.00 1.78 H new ATOM 400 N GLN A 25 12.914 -8.896 -0.734 1.00 0.59 N ATOM 401 CA GLN A 25 13.858 -9.371 -1.752 1.00 0.62 C ATOM 402 C GLN A 25 15.220 -8.682 -1.616 1.00 0.58 C ATOM 403 O GLN A 25 16.262 -9.329 -1.756 1.00 0.68 O ATOM 404 CB GLN A 25 13.294 -9.139 -3.159 1.00 0.70 C ATOM 405 CG GLN A 25 12.148 -10.076 -3.528 1.00 1.11 C ATOM 406 CD GLN A 25 11.607 -9.847 -4.932 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.344 -9.493 -5.857 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.305 -10.048 -5.098 1.00 1.28 N ATOM 0 H GLN A 25 12.356 -8.094 -1.027 1.00 0.59 H new ATOM 0 HA GLN A 25 13.999 -10.440 -1.596 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.947 -8.109 -3.235 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.097 -9.259 -3.886 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.490 -11.107 -3.442 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.338 -9.948 -2.809 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.729 -10.340 -4.308 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.881 -9.910 -6.015 1.00 1.28 H new ATOM 417 N GLN A 26 15.197 -7.371 -1.344 1.00 0.55 N ATOM 418 CA GLN A 26 16.423 -6.584 -1.185 1.00 0.64 C ATOM 419 C GLN A 26 16.627 -6.172 0.276 1.00 0.76 C ATOM 420 O GLN A 26 17.700 -6.369 0.846 1.00 0.87 O ATOM 421 CB GLN A 26 16.394 -5.346 -2.091 1.00 0.78 C ATOM 422 CG GLN A 26 16.583 -5.661 -3.568 1.00 0.82 C ATOM 423 CD GLN A 26 16.571 -4.418 -4.435 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.520 -3.989 -4.912 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.744 -3.833 -4.644 1.00 1.13 N ATOM 0 H GLN A 26 14.338 -6.833 -1.229 1.00 0.55 H new ATOM 0 HA GLN A 26 17.264 -7.211 -1.482 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.442 -4.832 -1.958 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.176 -4.656 -1.773 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.528 -6.186 -3.706 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.792 -6.336 -3.896 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.590 -4.223 -4.229 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.800 -2.993 -5.220 1.00 1.13 H new HETATM 434 N NH2 A 27 15.585 -5.596 0.873 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.839 3.015 2.681 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.657 2.536 4.480 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.507 3.651 4.761 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.139 4.722 3.883 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.766 2.919 3.430 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.062 4.269 3.060 1.00 1.11 C