USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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+ 131:sc= 0.0386 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= 0.272 (180deg=-0.535!) USER MOD Single : A 10 THR OG1 : rot -86:sc= 1.24 USER MOD Single : A 11 THR OG1 : rot -93:sc= 0.0228 USER MOD Single : A 18 SER OG : rot 84:sc= 1.25 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.115 9.183 9.581 1.00 2.35 N ATOM 2 CA GLY A 1 -14.426 8.958 8.912 1.00 1.58 C ATOM 3 C GLY A 1 -14.362 7.872 7.854 1.00 1.16 C ATOM 4 O GLY A 1 -13.286 7.587 7.317 1.00 1.12 O ATOM 0 H1 GLY A 1 -12.901 10.201 9.592 1.00 2.35 H new ATOM 0 H2 GLY A 1 -13.158 8.827 10.557 1.00 2.35 H new ATOM 0 H3 GLY A 1 -12.369 8.678 9.061 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -15.170 8.687 9.661 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -14.760 9.888 8.453 1.00 1.58 H new ATOM 10 N ILE A 2 -15.528 7.279 7.545 1.00 1.20 N ATOM 11 CA ILE A 2 -15.641 6.199 6.541 1.00 1.08 C ATOM 12 C ILE A 2 -15.231 6.665 5.132 1.00 1.43 C ATOM 13 O ILE A 2 -14.560 5.928 4.397 1.00 2.45 O ATOM 14 CB ILE A 2 -17.072 5.577 6.493 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.186 6.645 6.497 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.264 4.618 7.658 1.00 1.45 C ATOM 17 CD1 ILE A 2 -18.649 7.047 5.113 1.00 1.69 C ATOM 0 H ILE A 2 -16.416 7.531 7.980 1.00 1.20 H new ATOM 0 HA ILE A 2 -14.943 5.427 6.866 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.153 5.035 5.551 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -19.039 6.265 7.060 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.826 7.530 7.022 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.265 4.190 7.615 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.525 3.819 7.597 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.140 5.157 8.597 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.432 7.800 5.196 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.809 7.457 4.553 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -19.040 6.173 4.592 1.00 1.69 H new ATOM 29 N GLY A 3 -15.621 7.902 4.784 1.00 1.01 N ATOM 30 CA GLY A 3 -15.298 8.477 3.478 1.00 1.23 C ATOM 31 C GLY A 3 -13.820 8.809 3.321 1.00 0.93 C ATOM 32 O GLY A 3 -13.279 8.726 2.214 1.00 1.16 O ATOM 0 H GLY A 3 -16.160 8.519 5.392 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.592 7.776 2.696 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.886 9.383 3.331 1.00 1.23 H new ATOM 36 N ALA A 4 -13.170 9.170 4.441 1.00 0.96 N ATOM 37 CA ALA A 4 -11.743 9.511 4.453 1.00 0.91 C ATOM 38 C ALA A 4 -10.869 8.258 4.337 1.00 0.91 C ATOM 39 O ALA A 4 -9.924 8.228 3.539 1.00 1.37 O ATOM 40 CB ALA A 4 -11.397 10.291 5.716 1.00 1.32 C ATOM 0 H ALA A 4 -13.618 9.232 5.355 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.539 10.138 3.585 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.335 10.538 5.712 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.983 11.210 5.748 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.625 9.684 6.592 1.00 1.32 H new ATOM 46 N VAL A 5 -11.211 7.216 5.122 1.00 0.84 N ATOM 47 CA VAL A 5 -10.471 5.938 5.110 1.00 0.86 C ATOM 48 C VAL A 5 -10.615 5.218 3.763 1.00 0.72 C ATOM 49 O VAL A 5 -9.653 4.632 3.259 1.00 0.86 O ATOM 50 CB VAL A 5 -10.898 4.979 6.262 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.306 5.443 7.584 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.418 4.854 6.382 1.00 1.11 C ATOM 0 H VAL A 5 -11.996 7.235 5.773 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.425 6.202 5.267 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.509 3.991 6.016 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -10.613 4.763 8.379 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.218 5.450 7.513 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.662 6.448 7.809 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.664 4.175 7.199 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.849 5.835 6.583 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.826 4.463 5.450 1.00 1.11 H new ATOM 62 N LEU A 6 -11.827 5.288 3.184 1.00 0.63 N ATOM 63 CA LEU A 6 -12.111 4.669 1.883 1.00 0.66 C ATOM 64 C LEU A 6 -11.460 5.458 0.740 1.00 0.68 C ATOM 65 O LEU A 6 -11.077 4.877 -0.280 1.00 1.05 O ATOM 66 CB LEU A 6 -13.625 4.568 1.652 1.00 0.80 C ATOM 67 CG LEU A 6 -14.333 3.420 2.385 1.00 0.91 C ATOM 68 CD1 LEU A 6 -15.794 3.765 2.628 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.226 2.121 1.592 1.00 1.13 C ATOM 0 H LEU A 6 -12.625 5.769 3.600 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.686 3.665 1.894 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -14.084 5.508 1.957 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.805 4.458 0.583 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.840 3.278 3.347 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -16.281 2.940 3.149 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -15.859 4.667 3.237 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -16.291 3.935 1.673 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.735 1.322 2.132 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -14.690 2.252 0.615 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -13.176 1.859 1.462 1.00 1.13 H new ATOM 81 N LYS A 7 -11.321 6.783 0.937 1.00 0.57 N ATOM 82 CA LYS A 7 -10.709 7.674 -0.061 1.00 0.64 C ATOM 83 C LYS A 7 -9.193 7.458 -0.153 1.00 0.66 C ATOM 84 O LYS A 7 -8.616 7.539 -1.242 1.00 0.74 O ATOM 85 CB LYS A 7 -10.999 9.138 0.285 1.00 0.73 C ATOM 86 CG LYS A 7 -11.299 10.010 -0.932 1.00 1.05 C ATOM 87 CD LYS A 7 -11.420 11.492 -0.568 1.00 1.19 C ATOM 88 CE LYS A 7 -12.842 11.887 -0.166 1.00 1.59 C ATOM 89 NZ LYS A 7 -13.210 11.371 1.183 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.627 7.260 1.785 1.00 0.57 H new ATOM 0 HA LYS A 7 -11.148 7.434 -1.029 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -11.847 9.179 0.968 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -10.142 9.553 0.816 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -10.508 9.883 -1.671 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -12.226 9.675 -1.397 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -10.739 11.717 0.253 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.106 12.098 -1.418 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -12.932 12.973 -0.174 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -13.546 11.503 -0.904 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -13.988 11.941 1.572 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -13.513 10.379 1.105 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -12.386 11.432 1.815 1.00 1.52 H new ATOM 103 N VAL A 8 -8.561 7.183 0.999 1.00 0.65 N ATOM 104 CA VAL A 8 -7.107 6.946 1.059 1.00 0.75 C ATOM 105 C VAL A 8 -6.750 5.469 0.807 1.00 0.73 C ATOM 106 O VAL A 8 -5.588 5.149 0.538 1.00 1.09 O ATOM 107 CB VAL A 8 -6.474 7.413 2.407 1.00 0.88 C ATOM 108 CG1 VAL A 8 -6.405 8.933 2.463 1.00 0.99 C ATOM 109 CG2 VAL A 8 -7.228 6.873 3.626 1.00 0.86 C ATOM 0 H VAL A 8 -9.032 7.119 1.901 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.683 7.552 0.258 1.00 0.75 H new ATOM 0 HB VAL A 8 -5.465 7.003 2.444 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -5.961 9.242 3.409 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -5.794 9.300 1.638 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -7.410 9.346 2.382 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.747 7.227 4.538 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -8.260 7.224 3.600 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.215 5.783 3.609 1.00 0.86 H new ATOM 119 N LEU A 9 -7.755 4.586 0.898 1.00 0.61 N ATOM 120 CA LEU A 9 -7.557 3.147 0.683 1.00 0.66 C ATOM 121 C LEU A 9 -7.824 2.741 -0.771 1.00 0.63 C ATOM 122 O LEU A 9 -7.315 1.713 -1.229 1.00 0.80 O ATOM 123 CB LEU A 9 -8.463 2.338 1.622 1.00 0.82 C ATOM 124 CG LEU A 9 -7.754 1.625 2.784 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.500 2.581 3.946 1.00 1.17 C ATOM 126 CD2 LEU A 9 -8.576 0.432 3.250 1.00 1.19 C ATOM 0 H LEU A 9 -8.716 4.846 1.120 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.512 2.928 0.904 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -9.216 3.008 2.037 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -8.993 1.591 1.031 1.00 0.82 H new ATOM 0 HG LEU A 9 -6.788 1.270 2.424 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.997 2.048 4.753 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.871 3.405 3.609 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -8.450 2.974 4.308 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -8.063 -0.064 4.073 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -9.555 0.774 3.586 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -8.700 -0.269 2.425 1.00 1.19 H new ATOM 138 N THR A 10 -8.621 3.549 -1.489 1.00 0.58 N ATOM 139 CA THR A 10 -8.955 3.269 -2.896 1.00 0.70 C ATOM 140 C THR A 10 -7.919 3.852 -3.870 1.00 0.70 C ATOM 141 O THR A 10 -8.041 3.677 -5.088 1.00 0.88 O ATOM 142 CB THR A 10 -10.352 3.816 -3.271 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.477 5.181 -2.856 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.460 2.980 -2.639 1.00 1.05 C ATOM 0 H THR A 10 -9.046 4.400 -1.120 1.00 0.58 H new ATOM 0 HA THR A 10 -8.952 2.183 -2.989 1.00 0.70 H new ATOM 0 HB THR A 10 -10.455 3.757 -4.355 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.781 5.213 -1.925 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.430 3.389 -2.921 1.00 1.05 H new ATOM 0 HG22 THR A 10 -11.384 1.951 -2.990 1.00 1.05 H new ATOM 0 HG23 THR A 10 -11.358 3.002 -1.554 1.00 1.05 H new ATOM 152 N THR A 11 -6.899 4.532 -3.328 1.00 0.59 N ATOM 153 CA THR A 11 -5.847 5.143 -4.147 1.00 0.70 C ATOM 154 C THR A 11 -4.505 4.428 -3.979 1.00 0.80 C ATOM 155 O THR A 11 -3.828 4.136 -4.970 1.00 1.51 O ATOM 156 CB THR A 11 -5.662 6.641 -3.817 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.606 6.832 -2.398 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.793 7.476 -4.404 1.00 0.76 C ATOM 0 H THR A 11 -6.782 4.672 -2.324 1.00 0.59 H new ATOM 0 HA THR A 11 -6.175 5.043 -5.182 1.00 0.70 H new ATOM 0 HB THR A 11 -4.723 6.970 -4.263 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.504 7.027 -2.058 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.637 8.526 -4.156 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.808 7.357 -5.487 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.744 7.143 -3.989 1.00 0.76 H new ATOM 166 N GLY A 12 -4.130 4.150 -2.723 1.00 0.88 N ATOM 167 CA GLY A 12 -2.868 3.478 -2.438 1.00 0.94 C ATOM 168 C GLY A 12 -3.030 1.985 -2.223 1.00 0.89 C ATOM 169 O GLY A 12 -3.604 1.559 -1.217 1.00 0.98 O ATOM 0 H GLY A 12 -4.683 4.381 -1.897 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.177 3.648 -3.264 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.419 3.921 -1.549 1.00 0.94 H new ATOM 173 N LEU A 13 -2.520 1.194 -3.177 1.00 0.80 N ATOM 174 CA LEU A 13 -2.594 -0.270 -3.109 1.00 0.75 C ATOM 175 C LEU A 13 -1.276 -0.936 -3.564 1.00 0.67 C ATOM 176 O LEU A 13 -0.797 -1.839 -2.871 1.00 0.63 O ATOM 177 CB LEU A 13 -3.771 -0.802 -3.948 1.00 0.84 C ATOM 178 CG LEU A 13 -4.429 -2.085 -3.421 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.511 -1.762 -2.398 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.007 -2.897 -4.571 1.00 1.20 C ATOM 0 H LEU A 13 -2.049 1.548 -4.010 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.758 -0.531 -2.064 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.531 -0.023 -4.011 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.418 -0.985 -4.963 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.663 -2.681 -2.925 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -5.962 -2.688 -2.040 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.069 -1.225 -1.558 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.277 -1.141 -2.863 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.470 -3.803 -4.180 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.757 -2.304 -5.095 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.209 -3.167 -5.263 1.00 1.20 H new ATOM 192 N PRO A 14 -0.651 -0.523 -4.724 1.00 0.71 N ATOM 193 CA PRO A 14 0.605 -1.135 -5.210 1.00 0.73 C ATOM 194 C PRO A 14 1.859 -0.634 -4.477 1.00 0.75 C ATOM 195 O PRO A 14 2.943 -1.207 -4.638 1.00 0.92 O ATOM 196 CB PRO A 14 0.667 -0.722 -6.694 1.00 0.85 C ATOM 197 CG PRO A 14 -0.608 0.008 -6.980 1.00 0.91 C ATOM 198 CD PRO A 14 -1.087 0.536 -5.662 1.00 0.81 C ATOM 0 HA PRO A 14 0.597 -2.212 -5.042 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.531 -0.085 -6.885 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.767 -1.596 -7.337 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.442 0.820 -7.688 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.347 -0.658 -7.425 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.640 1.501 -5.423 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.168 0.673 -5.647 1.00 0.81 H new ATOM 206 N ALA A 15 1.700 0.426 -3.667 1.00 0.67 N ATOM 207 CA ALA A 15 2.812 1.018 -2.907 1.00 0.73 C ATOM 208 C ALA A 15 3.264 0.115 -1.753 1.00 0.73 C ATOM 209 O ALA A 15 4.467 -0.063 -1.533 1.00 0.88 O ATOM 210 CB ALA A 15 2.418 2.392 -2.382 1.00 0.80 C ATOM 0 H ALA A 15 0.805 0.893 -3.522 1.00 0.67 H new ATOM 0 HA ALA A 15 3.656 1.122 -3.588 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.249 2.819 -1.821 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.172 3.045 -3.220 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.551 2.297 -1.729 1.00 0.80 H new ATOM 216 N LEU A 16 2.289 -0.466 -1.034 1.00 0.64 N ATOM 217 CA LEU A 16 2.569 -1.361 0.098 1.00 0.67 C ATOM 218 C LEU A 16 3.120 -2.709 -0.378 1.00 0.63 C ATOM 219 O LEU A 16 3.992 -3.293 0.274 1.00 0.76 O ATOM 220 CB LEU A 16 1.299 -1.582 0.931 1.00 0.75 C ATOM 221 CG LEU A 16 0.799 -0.358 1.708 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.147 0.479 0.855 1.00 1.20 C ATOM 223 CD2 LEU A 16 0.115 -0.791 2.997 1.00 1.23 C ATOM 0 H LEU A 16 1.295 -0.330 -1.219 1.00 0.64 H new ATOM 0 HA LEU A 16 3.327 -0.883 0.718 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.503 -1.919 0.266 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.486 -2.389 1.639 1.00 0.75 H new ATOM 0 HG LEU A 16 1.660 0.260 1.962 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.488 1.341 1.429 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.375 0.821 -0.039 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.006 -0.126 0.564 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.234 0.089 3.537 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.734 -1.432 2.761 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.823 -1.340 3.618 1.00 1.23 H new ATOM 235 N ILE A 17 2.615 -3.178 -1.534 1.00 0.53 N ATOM 236 CA ILE A 17 3.042 -4.455 -2.136 1.00 0.52 C ATOM 237 C ILE A 17 4.479 -4.341 -2.678 1.00 0.53 C ATOM 238 O ILE A 17 5.276 -5.278 -2.549 1.00 0.63 O ATOM 239 CB ILE A 17 2.080 -4.913 -3.288 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.580 -4.640 -2.957 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.295 -6.393 -3.636 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.054 -5.250 -1.657 1.00 0.64 C ATOM 0 H ILE A 17 1.904 -2.686 -2.074 1.00 0.53 H new ATOM 0 HA ILE A 17 3.007 -5.208 -1.348 1.00 0.52 H new ATOM 0 HB ILE A 17 2.333 -4.310 -4.160 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.429 -3.561 -2.915 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.027 -5.015 -3.781 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.614 -6.681 -4.437 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.324 -6.544 -3.962 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.099 -7.006 -2.756 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -0.998 -4.993 -1.534 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.161 -6.334 -1.694 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.624 -4.858 -0.815 1.00 0.64 H new ATOM 254 N SER A 18 4.795 -3.174 -3.267 1.00 0.53 N ATOM 255 CA SER A 18 6.129 -2.902 -3.823 1.00 0.60 C ATOM 256 C SER A 18 7.165 -2.685 -2.712 1.00 0.59 C ATOM 257 O SER A 18 8.338 -3.040 -2.873 1.00 0.88 O ATOM 258 CB SER A 18 6.084 -1.676 -4.738 1.00 0.73 C ATOM 259 OG SER A 18 5.242 -1.903 -5.855 1.00 0.80 O ATOM 0 H SER A 18 4.138 -2.400 -3.370 1.00 0.53 H new ATOM 0 HA SER A 18 6.430 -3.774 -4.404 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.725 -0.813 -4.177 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.091 -1.437 -5.080 1.00 0.73 H new ATOM 0 HG SER A 18 4.312 -1.716 -5.607 1.00 0.80 H new ATOM 265 N TRP A 19 6.712 -2.114 -1.581 1.00 0.49 N ATOM 266 CA TRP A 19 7.580 -1.853 -0.424 1.00 0.54 C ATOM 267 C TRP A 19 7.919 -3.146 0.328 1.00 0.50 C ATOM 268 O TRP A 19 9.054 -3.321 0.789 1.00 0.59 O ATOM 269 CB TRP A 19 6.916 -0.850 0.525 1.00 0.68 C ATOM 270 CG TRP A 19 7.343 0.573 0.287 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.918 1.408 -0.711 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.281 1.336 1.053 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.540 2.635 -0.608 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.385 2.629 0.475 1.00 0.90 C ATOM 275 CE3 TRP A 19 9.074 1.079 2.196 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.216 3.657 0.964 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.906 2.073 2.693 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.985 3.365 2.088 1.00 1.24 C ATOM 0 H TRP A 19 5.743 -1.824 -1.446 1.00 0.49 H new ATOM 0 HA TRP A 19 8.512 -1.428 -0.798 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.834 -0.920 0.415 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.151 -1.124 1.553 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.198 1.144 -1.471 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.395 3.424 -1.238 1.00 1.09 H new ATOM 0 HE3 TRP A 19 9.032 0.114 2.680 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.255 4.626 0.489 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.511 1.864 3.563 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.641 4.116 2.503 1.00 1.24 H new ATOM 289 N ILE A 20 6.931 -4.056 0.431 1.00 0.52 N ATOM 290 CA ILE A 20 7.122 -5.350 1.116 1.00 0.56 C ATOM 291 C ILE A 20 7.942 -6.326 0.257 1.00 0.59 C ATOM 292 O ILE A 20 8.720 -7.122 0.788 1.00 0.75 O ATOM 293 CB ILE A 20 5.777 -6.024 1.540 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.799 -6.179 0.359 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.119 -5.241 2.669 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.800 -7.566 -0.248 1.00 1.33 C ATOM 0 H ILE A 20 5.995 -3.920 0.050 1.00 0.52 H new ATOM 0 HA ILE A 20 7.675 -5.120 2.027 1.00 0.56 H new ATOM 0 HB ILE A 20 6.021 -7.026 1.892 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.791 -5.940 0.699 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.056 -5.453 -0.413 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.184 -5.725 2.951 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.787 -5.213 3.530 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.915 -4.224 2.335 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.089 -7.603 -1.073 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.798 -7.800 -0.618 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.514 -8.295 0.510 1.00 1.33 H new ATOM 308 N LYS A 21 7.760 -6.243 -1.075 1.00 0.54 N ATOM 309 CA LYS A 21 8.484 -7.099 -2.028 1.00 0.66 C ATOM 310 C LYS A 21 9.944 -6.657 -2.180 1.00 0.60 C ATOM 311 O LYS A 21 10.837 -7.495 -2.341 1.00 0.70 O ATOM 312 CB LYS A 21 7.796 -7.086 -3.396 1.00 0.79 C ATOM 313 CG LYS A 21 6.552 -7.957 -3.468 1.00 1.01 C ATOM 314 CD LYS A 21 5.995 -8.016 -4.881 1.00 1.03 C ATOM 315 CE LYS A 21 4.829 -8.987 -4.979 1.00 1.13 C ATOM 316 NZ LYS A 21 4.221 -8.987 -6.338 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.114 -5.588 -1.515 1.00 0.54 H new ATOM 0 HA LYS A 21 8.471 -8.114 -1.630 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.524 -6.060 -3.645 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.506 -7.421 -4.152 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.792 -8.964 -3.128 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.792 -7.565 -2.792 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.669 -7.022 -5.187 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.782 -8.320 -5.571 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.172 -9.992 -4.734 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.071 -8.721 -4.242 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.430 -9.661 -6.364 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.871 -8.034 -6.562 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.937 -9.266 -7.039 1.00 1.58 H new ATOM 330 N ARG A 22 10.172 -5.335 -2.116 1.00 0.56 N ATOM 331 CA ARG A 22 11.521 -4.762 -2.232 1.00 0.56 C ATOM 332 C ARG A 22 12.304 -4.898 -0.920 1.00 0.52 C ATOM 333 O ARG A 22 13.536 -4.987 -0.935 1.00 0.66 O ATOM 334 CB ARG A 22 11.447 -3.290 -2.647 1.00 0.63 C ATOM 335 CG ARG A 22 11.143 -3.087 -4.123 1.00 0.92 C ATOM 336 CD ARG A 22 11.174 -1.615 -4.502 1.00 1.04 C ATOM 337 NE ARG A 22 10.943 -1.412 -5.938 1.00 1.25 N ATOM 338 CZ ARG A 22 11.103 -0.245 -6.581 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.498 0.850 -5.935 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.866 -0.179 -7.884 1.00 2.06 N ATOM 0 H ARG A 22 9.436 -4.642 -1.984 1.00 0.56 H new ATOM 0 HA ARG A 22 12.050 -5.323 -3.002 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.679 -2.793 -2.055 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.395 -2.807 -2.410 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.870 -3.634 -4.724 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.162 -3.502 -4.354 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.415 -1.078 -3.933 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.139 -1.190 -4.226 1.00 1.04 H new ATOM 0 HE ARG A 22 10.639 -2.216 -6.486 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.685 0.811 -4.933 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.614 1.727 -6.442 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.564 -1.012 -8.390 1.00 2.06 H new ATOM 0 HH22 ARG A 22 10.985 0.704 -8.380 1.00 2.06 H new ATOM 354 N LYS A 23 11.576 -4.921 0.210 1.00 0.54 N ATOM 355 CA LYS A 23 12.190 -5.063 1.537 1.00 0.58 C ATOM 356 C LYS A 23 12.418 -6.536 1.901 1.00 0.55 C ATOM 357 O LYS A 23 13.241 -6.842 2.769 1.00 0.59 O ATOM 358 CB LYS A 23 11.323 -4.393 2.604 1.00 0.76 C ATOM 359 CG LYS A 23 11.535 -2.892 2.704 1.00 0.87 C ATOM 360 CD LYS A 23 10.758 -2.295 3.868 1.00 0.92 C ATOM 361 CE LYS A 23 11.160 -0.849 4.128 1.00 1.04 C ATOM 362 NZ LYS A 23 12.461 -0.750 4.848 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.559 -4.843 0.228 1.00 0.54 H new ATOM 0 HA LYS A 23 13.161 -4.569 1.500 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.274 -4.590 2.384 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.536 -4.847 3.572 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.597 -2.681 2.828 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.222 -2.417 1.774 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.690 -2.344 3.656 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.933 -2.889 4.765 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.230 -0.316 3.180 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.384 -0.357 4.714 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.696 0.251 5.004 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.388 -1.236 5.765 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.208 -1.196 4.278 1.00 1.28 H new ATOM 376 N ARG A 24 11.684 -7.436 1.230 1.00 0.60 N ATOM 377 CA ARG A 24 11.804 -8.880 1.465 1.00 0.70 C ATOM 378 C ARG A 24 12.822 -9.510 0.506 1.00 0.66 C ATOM 379 O ARG A 24 13.484 -10.491 0.856 1.00 0.76 O ATOM 380 CB ARG A 24 10.440 -9.559 1.301 1.00 0.89 C ATOM 381 CG ARG A 24 10.237 -10.769 2.204 1.00 1.36 C ATOM 382 CD ARG A 24 8.898 -11.439 1.941 1.00 1.41 C ATOM 383 NE ARG A 24 8.708 -12.634 2.772 1.00 1.42 N ATOM 384 CZ ARG A 24 7.702 -13.509 2.633 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.770 -13.345 1.695 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.629 -14.557 3.442 1.00 1.78 N ATOM 0 H ARG A 24 10.998 -7.186 0.517 1.00 0.60 H new ATOM 0 HA ARG A 24 12.156 -9.029 2.486 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.656 -8.830 1.506 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.323 -9.870 0.263 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.042 -11.485 2.041 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.292 -10.459 3.248 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.093 -10.730 2.136 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.831 -11.715 0.889 1.00 1.41 H new ATOM 0 HE ARG A 24 9.391 -12.811 3.509 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.814 -12.543 1.067 1.00 1.76 H new ATOM 0 HH12 ARG A 24 6.012 -14.022 1.605 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.336 -14.694 4.165 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.866 -15.227 3.342 1.00 1.78 H new ATOM 400 N GLN A 25 12.934 -8.935 -0.702 1.00 0.59 N ATOM 401 CA GLN A 25 13.869 -9.426 -1.722 1.00 0.62 C ATOM 402 C GLN A 25 15.241 -8.754 -1.593 1.00 0.58 C ATOM 403 O GLN A 25 16.274 -9.417 -1.727 1.00 0.68 O ATOM 404 CB GLN A 25 13.302 -9.193 -3.128 1.00 0.70 C ATOM 405 CG GLN A 25 12.174 -10.150 -3.502 1.00 1.11 C ATOM 406 CD GLN A 25 11.639 -9.936 -4.911 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.373 -9.560 -5.830 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.346 -10.178 -5.089 1.00 1.28 N ATOM 0 H GLN A 25 12.385 -8.127 -0.995 1.00 0.59 H new ATOM 0 HA GLN A 25 13.998 -10.496 -1.562 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.935 -8.169 -3.197 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.107 -9.293 -3.856 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.532 -11.175 -3.410 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.357 -10.032 -2.790 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.772 -10.487 -4.304 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.926 -10.055 -6.010 1.00 1.28 H new ATOM 417 N GLN A 26 15.236 -7.440 -1.334 1.00 0.55 N ATOM 418 CA GLN A 26 16.472 -6.669 -1.179 1.00 0.64 C ATOM 419 C GLN A 26 16.717 -6.311 0.289 1.00 0.76 C ATOM 420 O GLN A 26 17.808 -6.522 0.820 1.00 0.87 O ATOM 421 CB GLN A 26 16.430 -5.397 -2.038 1.00 0.78 C ATOM 422 CG GLN A 26 16.614 -5.655 -3.526 1.00 0.82 C ATOM 423 CD GLN A 26 16.602 -4.379 -4.344 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.551 -3.932 -4.804 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.775 -3.785 -4.529 1.00 1.13 N ATOM 0 H GLN A 26 14.385 -6.888 -1.227 1.00 0.55 H new ATOM 0 HA GLN A 26 17.299 -7.292 -1.521 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.475 -4.895 -1.881 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.209 -4.714 -1.698 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.558 -6.177 -3.687 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.821 -6.315 -3.877 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.621 -4.191 -4.129 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.830 -2.923 -5.071 1.00 1.13 H new HETATM 434 N NH2 A 27 15.689 -5.768 0.939 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.926 3.000 2.730 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.762 2.513 4.539 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.618 3.624 4.817 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.243 4.702 3.950 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.861 2.904 3.501 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.155 4.255 3.136 1.00 1.11 C