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+ 177:sc= 0 (180deg=-0.00435) USER MOD Single : A 10 THR OG1 : rot -72:sc= 1.23 USER MOD Single : A 11 THR OG1 : rot -124:sc= 0.76 USER MOD Single : A 18 SER OG : rot 94:sc= 1.19 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=-0.42) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.765 8.593 9.879 1.00 2.35 N ATOM 2 CA GLY A 1 -14.632 8.925 8.716 1.00 1.58 C ATOM 3 C GLY A 1 -14.503 7.918 7.590 1.00 1.16 C ATOM 4 O GLY A 1 -13.391 7.631 7.132 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.890 9.311 10.621 1.00 2.35 H new ATOM 0 H2 GLY A 1 -14.029 7.659 10.253 1.00 2.35 H new ATOM 0 H3 GLY A 1 -12.770 8.577 9.577 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -15.671 8.969 9.042 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -14.372 9.916 8.344 1.00 1.58 H new ATOM 10 N ILE A 2 -15.654 7.396 7.133 1.00 1.20 N ATOM 11 CA ILE A 2 -15.711 6.397 6.049 1.00 1.08 C ATOM 12 C ILE A 2 -15.117 6.945 4.728 1.00 1.43 C ATOM 13 O ILE A 2 -14.456 6.209 3.984 1.00 2.45 O ATOM 14 CB ILE A 2 -17.181 5.869 5.848 1.00 1.15 C ATOM 15 CG1 ILE A 2 -17.231 4.662 4.889 1.00 1.40 C ATOM 16 CG2 ILE A 2 -18.134 6.968 5.366 1.00 1.45 C ATOM 17 CD1 ILE A 2 -16.916 3.334 5.551 1.00 1.69 C ATOM 0 H ILE A 2 -16.569 7.653 7.503 1.00 1.20 H new ATOM 0 HA ILE A 2 -15.090 5.552 6.348 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.520 5.541 6.831 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -18.224 4.607 4.442 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -16.524 4.828 4.076 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -19.135 6.554 5.243 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -18.163 7.773 6.101 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.784 7.361 4.411 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -16.972 2.536 4.811 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -15.912 3.367 5.973 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -17.638 3.143 6.345 1.00 1.69 H new ATOM 29 N GLY A 3 -15.346 8.244 4.474 1.00 1.01 N ATOM 30 CA GLY A 3 -14.847 8.894 3.263 1.00 1.23 C ATOM 31 C GLY A 3 -13.337 9.096 3.262 1.00 0.93 C ATOM 32 O GLY A 3 -12.704 9.032 2.204 1.00 1.16 O ATOM 0 H GLY A 3 -15.873 8.859 5.094 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.126 8.294 2.397 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.336 9.862 3.152 1.00 1.23 H new ATOM 36 N ALA A 4 -12.764 9.325 4.455 1.00 0.96 N ATOM 37 CA ALA A 4 -11.319 9.532 4.609 1.00 0.91 C ATOM 38 C ALA A 4 -10.552 8.208 4.518 1.00 0.91 C ATOM 39 O ALA A 4 -9.541 8.117 3.806 1.00 1.37 O ATOM 40 CB ALA A 4 -11.023 10.238 5.926 1.00 1.32 C ATOM 0 H ALA A 4 -13.285 9.371 5.330 1.00 0.96 H new ATOM 0 HA ALA A 4 -10.980 10.166 3.789 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -9.948 10.385 6.026 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.524 11.206 5.941 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.385 9.629 6.755 1.00 1.32 H new ATOM 46 N VAL A 5 -11.055 7.176 5.225 1.00 0.84 N ATOM 47 CA VAL A 5 -10.431 5.839 5.217 1.00 0.86 C ATOM 48 C VAL A 5 -10.505 5.195 3.823 1.00 0.72 C ATOM 49 O VAL A 5 -9.562 4.529 3.387 1.00 0.86 O ATOM 50 CB VAL A 5 -11.051 4.871 6.272 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.564 5.225 7.669 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.580 4.868 6.232 1.00 1.11 C ATOM 0 H VAL A 5 -11.890 7.243 5.807 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.387 5.999 5.488 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.718 3.865 6.017 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -11.006 4.540 8.393 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.478 5.142 7.707 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.859 6.247 7.909 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.962 4.179 6.985 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.951 5.872 6.437 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.918 4.551 5.245 1.00 1.11 H new ATOM 62 N LEU A 6 -11.633 5.431 3.129 1.00 0.63 N ATOM 63 CA LEU A 6 -11.854 4.897 1.779 1.00 0.66 C ATOM 64 C LEU A 6 -11.010 5.650 0.740 1.00 0.68 C ATOM 65 O LEU A 6 -10.477 5.036 -0.187 1.00 1.05 O ATOM 66 CB LEU A 6 -13.346 4.979 1.415 1.00 0.80 C ATOM 67 CG LEU A 6 -13.820 4.025 0.306 1.00 0.91 C ATOM 68 CD1 LEU A 6 -14.170 2.655 0.875 1.00 1.08 C ATOM 69 CD2 LEU A 6 -15.014 4.617 -0.428 1.00 1.13 C ATOM 0 H LEU A 6 -12.407 5.991 3.486 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.543 3.852 1.772 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.931 4.780 2.313 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.570 6.001 1.109 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.002 3.897 -0.403 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -14.502 2.000 0.069 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -13.290 2.224 1.353 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -14.968 2.759 1.610 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -15.338 3.930 -1.210 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -15.831 4.777 0.276 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -14.730 5.569 -0.876 1.00 1.13 H new ATOM 81 N LYS A 7 -10.881 6.977 0.917 1.00 0.57 N ATOM 82 CA LYS A 7 -10.097 7.821 -0.002 1.00 0.64 C ATOM 83 C LYS A 7 -8.582 7.629 0.199 1.00 0.66 C ATOM 84 O LYS A 7 -7.783 8.091 -0.621 1.00 0.74 O ATOM 85 CB LYS A 7 -10.468 9.299 0.186 1.00 0.73 C ATOM 86 CG LYS A 7 -10.359 10.132 -1.086 1.00 1.05 C ATOM 87 CD LYS A 7 -10.688 11.596 -0.826 1.00 1.19 C ATOM 88 CE LYS A 7 -10.702 12.411 -2.112 1.00 1.59 C ATOM 89 NZ LYS A 7 -11.912 12.138 -2.940 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.310 7.488 1.688 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.341 7.513 -1.019 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -11.489 9.362 0.563 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.820 9.732 0.948 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -9.350 10.051 -1.489 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -11.037 9.735 -1.841 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -11.661 11.669 -0.339 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -9.955 12.016 -0.138 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -10.663 13.473 -1.868 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -9.808 12.185 -2.693 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -11.904 12.752 -3.780 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -11.911 11.142 -3.239 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -12.767 12.330 -2.379 1.00 1.52 H new ATOM 103 N VAL A 8 -8.203 6.950 1.291 1.00 0.65 N ATOM 104 CA VAL A 8 -6.792 6.686 1.590 1.00 0.75 C ATOM 105 C VAL A 8 -6.448 5.184 1.431 1.00 0.73 C ATOM 106 O VAL A 8 -5.275 4.807 1.511 1.00 1.09 O ATOM 107 CB VAL A 8 -6.414 7.213 3.017 1.00 0.88 C ATOM 108 CG1 VAL A 8 -7.004 6.350 4.133 1.00 0.99 C ATOM 109 CG2 VAL A 8 -4.901 7.346 3.180 1.00 0.86 C ATOM 0 H VAL A 8 -8.855 6.575 1.980 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.191 7.232 0.863 1.00 0.75 H new ATOM 0 HB VAL A 8 -6.857 8.205 3.107 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -6.713 6.758 5.101 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -8.091 6.346 4.053 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -6.629 5.331 4.041 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -4.674 7.714 4.181 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -4.433 6.372 3.036 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -4.516 8.047 2.440 1.00 0.86 H new ATOM 119 N LEU A 9 -7.473 4.347 1.204 1.00 0.61 N ATOM 120 CA LEU A 9 -7.273 2.902 1.047 1.00 0.66 C ATOM 121 C LEU A 9 -7.455 2.437 -0.401 1.00 0.63 C ATOM 122 O LEU A 9 -6.679 1.605 -0.881 1.00 0.80 O ATOM 123 CB LEU A 9 -8.225 2.120 1.967 1.00 0.82 C ATOM 124 CG LEU A 9 -7.779 1.988 3.431 1.00 0.99 C ATOM 125 CD1 LEU A 9 -8.976 1.713 4.329 1.00 1.17 C ATOM 126 CD2 LEU A 9 -6.743 0.877 3.589 1.00 1.19 C ATOM 0 H LEU A 9 -8.445 4.647 1.126 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.240 2.698 1.330 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -9.201 2.605 1.946 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -8.358 1.119 1.555 1.00 0.82 H new ATOM 0 HG LEU A 9 -7.321 2.931 3.729 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -8.642 1.622 5.363 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -9.688 2.535 4.248 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -9.457 0.785 4.020 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -6.444 0.804 4.635 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -7.175 -0.071 3.268 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -5.870 1.104 2.977 1.00 1.19 H new ATOM 138 N THR A 10 -8.473 2.972 -1.095 1.00 0.58 N ATOM 139 CA THR A 10 -8.752 2.584 -2.491 1.00 0.70 C ATOM 140 C THR A 10 -7.910 3.378 -3.504 1.00 0.70 C ATOM 141 O THR A 10 -8.034 3.171 -4.717 1.00 0.88 O ATOM 142 CB THR A 10 -10.251 2.739 -2.849 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.696 4.071 -2.570 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.111 1.737 -2.085 1.00 1.05 C ATOM 0 H THR A 10 -9.114 3.670 -0.717 1.00 0.58 H new ATOM 0 HA THR A 10 -8.475 1.532 -2.558 1.00 0.70 H new ATOM 0 HB THR A 10 -10.358 2.540 -3.915 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.752 4.201 -1.600 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.157 1.872 -2.359 1.00 1.05 H new ATOM 0 HG22 THR A 10 -10.798 0.723 -2.336 1.00 1.05 H new ATOM 0 HG23 THR A 10 -10.993 1.898 -1.014 1.00 1.05 H new ATOM 152 N THR A 11 -7.047 4.271 -3.000 1.00 0.59 N ATOM 153 CA THR A 11 -6.185 5.093 -3.857 1.00 0.70 C ATOM 154 C THR A 11 -4.799 4.469 -4.024 1.00 0.80 C ATOM 155 O THR A 11 -4.268 4.419 -5.137 1.00 1.51 O ATOM 156 CB THR A 11 -6.026 6.527 -3.305 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.736 6.489 -1.902 1.00 0.51 O ATOM 158 CG2 THR A 11 -7.285 7.349 -3.549 1.00 0.76 C ATOM 0 H THR A 11 -6.928 4.442 -2.001 1.00 0.59 H new ATOM 0 HA THR A 11 -6.677 5.140 -4.828 1.00 0.70 H new ATOM 0 HB THR A 11 -5.197 7.000 -3.831 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.401 7.020 -1.416 1.00 0.51 H new ATOM 0 HG21 THR A 11 -7.146 8.354 -3.151 1.00 0.76 H new ATOM 0 HG22 THR A 11 -7.480 7.407 -4.620 1.00 0.76 H new ATOM 0 HG23 THR A 11 -8.131 6.875 -3.051 1.00 0.76 H new ATOM 166 N GLY A 12 -4.226 3.995 -2.911 1.00 0.88 N ATOM 167 CA GLY A 12 -2.908 3.378 -2.941 1.00 0.94 C ATOM 168 C GLY A 12 -2.946 1.905 -2.585 1.00 0.89 C ATOM 169 O GLY A 12 -3.294 1.544 -1.457 1.00 0.98 O ATOM 0 H GLY A 12 -4.657 4.030 -1.987 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.478 3.497 -3.935 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.251 3.899 -2.245 1.00 0.94 H new ATOM 173 N LEU A 13 -2.586 1.059 -3.556 1.00 0.80 N ATOM 174 CA LEU A 13 -2.569 -0.393 -3.365 1.00 0.75 C ATOM 175 C LEU A 13 -1.226 -1.022 -3.795 1.00 0.67 C ATOM 176 O LEU A 13 -0.695 -1.849 -3.049 1.00 0.63 O ATOM 177 CB LEU A 13 -3.736 -1.057 -4.116 1.00 0.84 C ATOM 178 CG LEU A 13 -5.053 -1.172 -3.334 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.879 0.103 -3.463 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.851 -2.374 -3.817 1.00 1.20 C ATOM 0 H LEU A 13 -2.301 1.359 -4.488 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.688 -0.575 -2.297 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -3.925 -0.492 -5.029 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.426 -2.057 -4.419 1.00 0.84 H new ATOM 0 HG LEU A 13 -4.812 -1.312 -2.280 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.806 -0.005 -2.900 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.311 0.946 -3.069 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.111 0.282 -4.513 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -6.782 -2.443 -3.254 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -6.076 -2.259 -4.877 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -5.268 -3.282 -3.666 1.00 1.20 H new ATOM 192 N PRO A 14 -0.635 -0.665 -4.992 1.00 0.71 N ATOM 193 CA PRO A 14 0.653 -1.243 -5.443 1.00 0.73 C ATOM 194 C PRO A 14 1.863 -0.708 -4.666 1.00 0.75 C ATOM 195 O PRO A 14 2.983 -1.205 -4.836 1.00 0.92 O ATOM 196 CB PRO A 14 0.754 -0.828 -6.922 1.00 0.85 C ATOM 197 CG PRO A 14 -0.575 -0.251 -7.279 1.00 0.91 C ATOM 198 CD PRO A 14 -1.140 0.294 -6.002 1.00 0.81 C ATOM 0 HA PRO A 14 0.669 -2.321 -5.283 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.549 -0.097 -7.069 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.989 -1.685 -7.553 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.472 0.535 -8.028 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.230 -1.012 -7.703 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.794 1.309 -5.806 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.229 0.326 -6.022 1.00 0.81 H new ATOM 206 N ALA A 15 1.625 0.297 -3.807 1.00 0.67 N ATOM 207 CA ALA A 15 2.682 0.911 -2.993 1.00 0.73 C ATOM 208 C ALA A 15 3.094 0.008 -1.826 1.00 0.73 C ATOM 209 O ALA A 15 4.284 -0.113 -1.520 1.00 0.88 O ATOM 210 CB ALA A 15 2.226 2.269 -2.480 1.00 0.80 C ATOM 0 H ALA A 15 0.701 0.703 -3.659 1.00 0.67 H new ATOM 0 HA ALA A 15 3.557 1.045 -3.628 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.018 2.715 -1.878 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.002 2.920 -3.325 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.331 2.146 -1.870 1.00 0.80 H new ATOM 216 N LEU A 16 2.099 -0.631 -1.192 1.00 0.64 N ATOM 217 CA LEU A 16 2.337 -1.541 -0.062 1.00 0.67 C ATOM 218 C LEU A 16 2.892 -2.886 -0.544 1.00 0.63 C ATOM 219 O LEU A 16 3.703 -3.512 0.146 1.00 0.76 O ATOM 220 CB LEU A 16 1.043 -1.762 0.734 1.00 0.75 C ATOM 221 CG LEU A 16 0.490 -0.525 1.457 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.435 0.271 0.543 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.238 -0.935 2.728 1.00 1.23 C ATOM 0 H LEU A 16 1.116 -0.533 -1.445 1.00 0.64 H new ATOM 0 HA LEU A 16 3.078 -1.077 0.589 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.278 -2.135 0.053 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.221 -2.543 1.473 1.00 0.75 H new ATOM 0 HG LEU A 16 1.329 0.115 1.729 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.814 1.142 1.078 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.117 0.598 -0.338 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.271 -0.357 0.235 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.624 -0.047 3.229 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -1.066 -1.598 2.476 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.453 -1.454 3.392 1.00 1.23 H new ATOM 235 N ILE A 17 2.455 -3.306 -1.746 1.00 0.53 N ATOM 236 CA ILE A 17 2.901 -4.569 -2.364 1.00 0.52 C ATOM 237 C ILE A 17 4.359 -4.439 -2.839 1.00 0.53 C ATOM 238 O ILE A 17 5.162 -5.365 -2.672 1.00 0.63 O ATOM 239 CB ILE A 17 1.990 -4.986 -3.572 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.479 -4.709 -3.305 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.207 -6.457 -3.954 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.108 -5.341 -2.042 1.00 0.64 C ATOM 0 H ILE A 17 1.787 -2.783 -2.313 1.00 0.53 H new ATOM 0 HA ILE A 17 2.827 -5.347 -1.604 1.00 0.52 H new ATOM 0 HB ILE A 17 2.290 -4.361 -4.413 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.333 -3.630 -3.249 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.092 -5.064 -4.163 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.561 -6.714 -4.794 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.248 -6.610 -4.237 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.966 -7.093 -3.103 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.163 -5.080 -1.961 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.005 -6.425 -2.096 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.426 -4.969 -1.167 1.00 0.64 H new ATOM 254 N SER A 18 4.684 -3.270 -3.418 1.00 0.53 N ATOM 255 CA SER A 18 6.038 -2.978 -3.904 1.00 0.60 C ATOM 256 C SER A 18 6.996 -2.704 -2.737 1.00 0.59 C ATOM 257 O SER A 18 8.205 -2.928 -2.852 1.00 0.88 O ATOM 258 CB SER A 18 6.014 -1.779 -4.854 1.00 0.73 C ATOM 259 OG SER A 18 5.251 -2.062 -6.015 1.00 0.80 O ATOM 0 H SER A 18 4.020 -2.509 -3.560 1.00 0.53 H new ATOM 0 HA SER A 18 6.398 -3.854 -4.444 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.594 -0.913 -4.341 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.033 -1.517 -5.140 1.00 0.73 H new ATOM 0 HG SER A 18 4.329 -1.756 -5.883 1.00 0.80 H new ATOM 265 N TRP A 19 6.434 -2.227 -1.611 1.00 0.49 N ATOM 266 CA TRP A 19 7.211 -1.934 -0.400 1.00 0.54 C ATOM 267 C TRP A 19 7.585 -3.222 0.344 1.00 0.50 C ATOM 268 O TRP A 19 8.693 -3.332 0.878 1.00 0.59 O ATOM 269 CB TRP A 19 6.426 -1.004 0.527 1.00 0.68 C ATOM 270 CG TRP A 19 6.935 0.409 0.517 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.436 1.458 -0.201 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.045 0.935 1.250 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.170 2.601 0.044 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.169 2.317 0.941 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.982 0.396 2.162 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.152 3.169 1.481 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.965 1.214 2.702 1.00 1.15 C ATOM 278 CH2 TRP A 19 10.061 2.601 2.372 1.00 1.24 C ATOM 0 H TRP A 19 5.436 -2.036 -1.518 1.00 0.49 H new ATOM 0 HA TRP A 19 8.131 -1.437 -0.707 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.377 -1.008 0.231 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.472 -1.393 1.544 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.587 1.401 -0.866 1.00 0.96 H new ATOM 0 HE1 TRP A 19 6.997 3.514 -0.376 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.933 -0.647 2.437 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.199 4.215 1.217 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.679 0.789 3.392 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.837 3.209 2.813 1.00 1.24 H new ATOM 289 N ILE A 20 6.655 -4.196 0.360 1.00 0.52 N ATOM 290 CA ILE A 20 6.889 -5.495 1.020 1.00 0.56 C ATOM 291 C ILE A 20 7.787 -6.400 0.160 1.00 0.59 C ATOM 292 O ILE A 20 8.556 -7.208 0.690 1.00 0.75 O ATOM 293 CB ILE A 20 5.566 -6.243 1.381 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.626 -6.392 0.169 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.847 -5.531 2.519 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.727 -7.739 -0.514 1.00 1.33 C ATOM 0 H ILE A 20 5.737 -4.108 -0.075 1.00 0.52 H new ATOM 0 HA ILE A 20 7.398 -5.269 1.957 1.00 0.56 H new ATOM 0 HB ILE A 20 5.844 -7.247 1.700 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.598 -6.236 0.496 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.853 -5.609 -0.555 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.927 -6.065 2.759 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.492 -5.506 3.398 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.607 -4.512 2.216 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.037 -7.772 -1.357 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.745 -7.890 -0.872 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.471 -8.526 0.195 1.00 1.33 H new ATOM 308 N LYS A 21 7.678 -6.242 -1.174 1.00 0.54 N ATOM 309 CA LYS A 21 8.484 -7.014 -2.132 1.00 0.66 C ATOM 310 C LYS A 21 9.923 -6.488 -2.190 1.00 0.60 C ATOM 311 O LYS A 21 10.867 -7.264 -2.369 1.00 0.70 O ATOM 312 CB LYS A 21 7.858 -6.964 -3.529 1.00 0.79 C ATOM 313 CG LYS A 21 6.655 -7.878 -3.694 1.00 1.01 C ATOM 314 CD LYS A 21 6.152 -7.881 -5.127 1.00 1.03 C ATOM 315 CE LYS A 21 5.038 -8.896 -5.325 1.00 1.13 C ATOM 316 NZ LYS A 21 4.511 -8.878 -6.718 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.035 -5.582 -1.611 1.00 0.54 H new ATOM 0 HA LYS A 21 8.505 -8.048 -1.789 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.557 -5.939 -3.746 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.614 -7.237 -4.266 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.924 -8.892 -3.399 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.856 -7.554 -3.027 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.790 -6.887 -5.389 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.977 -8.108 -5.803 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.410 -9.893 -5.090 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.227 -8.686 -4.627 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.753 -9.584 -6.812 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 4.133 -7.934 -6.934 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 5.279 -9.104 -7.382 1.00 1.58 H new ATOM 330 N ARG A 22 10.072 -5.162 -2.027 1.00 0.56 N ATOM 331 CA ARG A 22 11.387 -4.508 -2.036 1.00 0.56 C ATOM 332 C ARG A 22 12.085 -4.642 -0.677 1.00 0.52 C ATOM 333 O ARG A 22 13.314 -4.582 -0.599 1.00 0.66 O ATOM 334 CB ARG A 22 11.251 -3.029 -2.405 1.00 0.63 C ATOM 335 CG ARG A 22 11.088 -2.784 -3.897 1.00 0.92 C ATOM 336 CD ARG A 22 11.007 -1.298 -4.211 1.00 1.04 C ATOM 337 NE ARG A 22 10.947 -1.041 -5.654 1.00 1.25 N ATOM 338 CZ ARG A 22 11.042 0.173 -6.216 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.203 1.267 -5.473 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.974 0.290 -7.535 1.00 2.06 N ATOM 0 H ARG A 22 9.291 -4.521 -1.887 1.00 0.56 H new ATOM 0 HA ARG A 22 11.998 -5.009 -2.787 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.392 -2.610 -1.881 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.132 -2.493 -2.052 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.928 -3.225 -4.433 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.186 -3.282 -4.252 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.125 -0.874 -3.731 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.875 -0.791 -3.789 1.00 1.04 H new ATOM 0 HE ARG A 22 10.824 -1.842 -6.274 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.256 1.190 -4.457 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.273 2.181 -5.920 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.850 -0.540 -8.115 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.045 1.210 -7.970 1.00 2.06 H new ATOM 354 N LYS A 23 11.283 -4.826 0.386 1.00 0.54 N ATOM 355 CA LYS A 23 11.805 -4.986 1.749 1.00 0.58 C ATOM 356 C LYS A 23 12.150 -6.455 2.035 1.00 0.55 C ATOM 357 O LYS A 23 12.974 -6.746 2.907 1.00 0.59 O ATOM 358 CB LYS A 23 10.783 -4.476 2.772 1.00 0.76 C ATOM 359 CG LYS A 23 11.409 -3.844 4.008 1.00 0.87 C ATOM 360 CD LYS A 23 10.347 -3.325 4.966 1.00 0.92 C ATOM 361 CE LYS A 23 10.963 -2.642 6.180 1.00 1.04 C ATOM 362 NZ LYS A 23 11.564 -3.620 7.131 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.266 -4.867 0.324 1.00 0.54 H new ATOM 0 HA LYS A 23 12.718 -4.397 1.835 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.136 -3.743 2.290 1.00 0.76 H new ATOM 0 HB3 LYS A 23 10.149 -5.306 3.082 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.033 -4.578 4.517 1.00 0.87 H new ATOM 0 HG3 LYS A 23 12.062 -3.024 3.708 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.699 -2.621 4.443 1.00 0.92 H new ATOM 0 HD3 LYS A 23 9.719 -4.153 5.295 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.729 -1.940 5.850 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.198 -2.060 6.695 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 11.971 -3.111 7.941 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 10.829 -4.274 7.467 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.312 -4.158 6.649 1.00 1.28 H new ATOM 376 N ARG A 24 11.508 -7.369 1.289 1.00 0.60 N ATOM 377 CA ARG A 24 11.741 -8.810 1.433 1.00 0.70 C ATOM 378 C ARG A 24 12.854 -9.292 0.498 1.00 0.66 C ATOM 379 O ARG A 24 13.607 -10.207 0.845 1.00 0.76 O ATOM 380 CB ARG A 24 10.457 -9.590 1.144 1.00 0.89 C ATOM 381 CG ARG A 24 9.581 -9.806 2.367 1.00 1.36 C ATOM 382 CD ARG A 24 8.396 -10.703 2.047 1.00 1.41 C ATOM 383 NE ARG A 24 7.695 -11.147 3.256 1.00 1.42 N ATOM 384 CZ ARG A 24 6.864 -12.198 3.313 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.612 -12.936 2.233 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 6.284 -12.512 4.462 1.00 1.78 N ATOM 0 H ARG A 24 10.819 -7.130 0.576 1.00 0.60 H new ATOM 0 HA ARG A 24 12.052 -8.991 2.462 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.882 -9.057 0.387 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.720 -10.560 0.721 1.00 0.89 H new ATOM 0 HG2 ARG A 24 10.172 -10.253 3.166 1.00 1.36 H new ATOM 0 HG3 ARG A 24 9.223 -8.844 2.735 1.00 1.36 H new ATOM 0 HD2 ARG A 24 7.700 -10.167 1.402 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.741 -11.573 1.489 1.00 1.41 H new ATOM 0 HE ARG A 24 7.850 -10.619 4.115 1.00 1.42 H new ATOM 0 HH11 ARG A 24 7.054 -12.705 1.343 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.977 -13.732 2.296 1.00 1.76 H new ATOM 0 HH21 ARG A 24 6.471 -11.956 5.296 1.00 1.78 H new ATOM 0 HH22 ARG A 24 5.651 -13.310 4.512 1.00 1.78 H new ATOM 400 N GLN A 25 12.946 -8.668 -0.687 1.00 0.59 N ATOM 401 CA GLN A 25 13.962 -9.025 -1.687 1.00 0.62 C ATOM 402 C GLN A 25 15.253 -8.223 -1.492 1.00 0.58 C ATOM 403 O GLN A 25 16.351 -8.780 -1.587 1.00 0.68 O ATOM 404 CB GLN A 25 13.420 -8.806 -3.106 1.00 0.70 C ATOM 405 CG GLN A 25 12.390 -9.844 -3.540 1.00 1.11 C ATOM 406 CD GLN A 25 11.879 -9.634 -4.959 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.601 -9.156 -5.840 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.622 -9.995 -5.188 1.00 1.28 N ATOM 0 H GLN A 25 12.326 -7.911 -0.976 1.00 0.59 H new ATOM 0 HA GLN A 25 14.197 -10.081 -1.551 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.970 -7.815 -3.164 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.253 -8.819 -3.809 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.832 -10.837 -3.465 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.546 -9.818 -2.851 1.00 1.11 H new ATOM 0 HE21 GLN A 25 10.058 -10.386 -4.433 1.00 1.28 H new ATOM 0 HE22 GLN A 25 10.220 -9.881 -6.119 1.00 1.28 H new ATOM 417 N GLN A 26 15.111 -6.919 -1.219 1.00 0.55 N ATOM 418 CA GLN A 26 16.263 -6.036 -1.010 1.00 0.64 C ATOM 419 C GLN A 26 16.446 -5.712 0.475 1.00 0.76 C ATOM 420 O GLN A 26 17.542 -5.843 1.022 1.00 0.87 O ATOM 421 CB GLN A 26 16.112 -4.742 -1.824 1.00 0.78 C ATOM 422 CG GLN A 26 16.307 -4.930 -3.322 1.00 0.82 C ATOM 423 CD GLN A 26 16.147 -3.637 -4.097 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.048 -3.290 -4.529 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.247 -2.915 -4.276 1.00 1.13 N ATOM 0 H GLN A 26 14.207 -6.453 -1.138 1.00 0.55 H new ATOM 0 HA GLN A 26 17.153 -6.562 -1.356 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.120 -4.326 -1.646 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.834 -4.010 -1.462 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.300 -5.340 -3.507 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.587 -5.661 -3.690 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.138 -3.241 -3.900 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.201 -2.035 -4.789 1.00 1.13 H new HETATM 434 N NH2 A 27 15.362 -5.287 1.120 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 8.103 2.210 3.268 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 7.199 1.401 5.109 1.00 1.25 C HETATM 440 CC2 3UQ A 101 8.181 2.380 5.460 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.769 3.638 4.912 1.00 1.10 C HETATM 442 CC4 3UQ A 101 6.183 2.055 4.345 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.533 3.436 4.222 1.00 1.11 C