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+ -157:sc=0.000606 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0199) USER MOD Single : A 10 THR OG1 : rot -86:sc= 1.28 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 88:sc= 1.2 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=-0.45) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.171 9.424 9.153 1.00 2.35 N ATOM 2 CA GLY A 1 -14.311 8.466 9.121 1.00 1.58 C ATOM 3 C GLY A 1 -14.215 7.487 7.968 1.00 1.16 C ATOM 4 O GLY A 1 -13.124 7.254 7.436 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.057 9.795 10.118 1.00 2.35 H new ATOM 0 H2 GLY A 1 -12.299 8.936 8.864 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.360 10.211 8.499 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -14.344 7.914 10.060 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.246 9.021 9.045 1.00 1.58 H new ATOM 10 N ILE A 2 -15.372 6.928 7.572 1.00 1.20 N ATOM 11 CA ILE A 2 -15.455 5.950 6.468 1.00 1.08 C ATOM 12 C ILE A 2 -15.003 6.547 5.125 1.00 1.43 C ATOM 13 O ILE A 2 -14.354 5.867 4.324 1.00 2.45 O ATOM 14 CB ILE A 2 -16.885 5.341 6.318 1.00 1.15 C ATOM 15 CG1 ILE A 2 -17.991 6.417 6.322 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.142 4.326 7.423 1.00 1.45 C ATOM 17 CD1 ILE A 2 -18.395 6.880 4.938 1.00 1.69 C ATOM 0 H ILE A 2 -16.272 7.138 8.004 1.00 1.20 H new ATOM 0 HA ILE A 2 -14.768 5.148 6.738 1.00 1.08 H new ATOM 0 HB ILE A 2 -16.921 4.846 5.348 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -18.868 6.022 6.834 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.647 7.277 6.897 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.142 3.908 7.308 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.405 3.525 7.360 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.063 4.817 8.393 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.176 7.636 5.021 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.530 7.306 4.430 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -18.770 6.032 4.366 1.00 1.69 H new ATOM 29 N GLY A 3 -15.339 7.829 4.909 1.00 1.01 N ATOM 30 CA GLY A 3 -14.969 8.527 3.679 1.00 1.23 C ATOM 31 C GLY A 3 -13.478 8.831 3.589 1.00 0.93 C ATOM 32 O GLY A 3 -12.911 8.834 2.494 1.00 1.16 O ATOM 0 H GLY A 3 -15.865 8.398 5.572 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.262 7.921 2.822 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.528 9.460 3.616 1.00 1.23 H new ATOM 36 N ALA A 4 -12.847 9.065 4.752 1.00 0.96 N ATOM 37 CA ALA A 4 -11.413 9.368 4.826 1.00 0.91 C ATOM 38 C ALA A 4 -10.560 8.110 4.632 1.00 0.91 C ATOM 39 O ALA A 4 -9.587 8.129 3.868 1.00 1.37 O ATOM 40 CB ALA A 4 -11.086 10.038 6.154 1.00 1.32 C ATOM 0 H ALA A 4 -13.314 9.049 5.659 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.173 10.054 4.014 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.019 10.258 6.198 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.652 10.965 6.243 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.353 9.371 6.974 1.00 1.32 H new ATOM 46 N VAL A 5 -10.947 7.012 5.310 1.00 0.84 N ATOM 47 CA VAL A 5 -10.223 5.729 5.215 1.00 0.86 C ATOM 48 C VAL A 5 -10.396 5.074 3.834 1.00 0.72 C ATOM 49 O VAL A 5 -9.470 4.433 3.323 1.00 0.86 O ATOM 50 CB VAL A 5 -10.636 4.715 6.325 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.027 5.112 7.661 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.154 4.579 6.457 1.00 1.11 C ATOM 0 H VAL A 5 -11.757 6.988 5.929 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.172 5.980 5.362 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.249 3.741 6.026 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -10.325 4.394 8.425 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -8.940 5.122 7.577 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.378 6.105 7.940 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.388 3.861 7.243 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.585 5.548 6.710 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.572 4.231 5.512 1.00 1.11 H new ATOM 62 N LEU A 6 -11.585 5.259 3.236 1.00 0.63 N ATOM 63 CA LEU A 6 -11.896 4.701 1.914 1.00 0.66 C ATOM 64 C LEU A 6 -11.208 5.503 0.801 1.00 0.68 C ATOM 65 O LEU A 6 -10.662 4.918 -0.137 1.00 1.05 O ATOM 66 CB LEU A 6 -13.416 4.672 1.695 1.00 0.80 C ATOM 67 CG LEU A 6 -13.911 3.726 0.592 1.00 0.91 C ATOM 68 CD1 LEU A 6 -15.127 2.946 1.066 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.240 4.508 -0.671 1.00 1.13 C ATOM 0 H LEU A 6 -12.348 5.793 3.651 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.515 3.680 1.876 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.894 4.389 2.633 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.750 5.682 1.459 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.115 3.018 0.362 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -15.465 2.280 0.272 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -14.862 2.358 1.944 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -15.927 3.640 1.322 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.589 3.822 -1.443 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -15.020 5.238 -0.454 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -13.347 5.025 -1.022 1.00 1.13 H new ATOM 81 N LYS A 7 -11.217 6.842 0.933 1.00 0.57 N ATOM 82 CA LYS A 7 -10.598 7.735 -0.059 1.00 0.64 C ATOM 83 C LYS A 7 -9.065 7.712 0.017 1.00 0.66 C ATOM 84 O LYS A 7 -8.392 8.128 -0.931 1.00 0.74 O ATOM 85 CB LYS A 7 -11.100 9.167 0.132 1.00 0.73 C ATOM 86 CG LYS A 7 -11.634 9.800 -1.142 1.00 1.05 C ATOM 87 CD LYS A 7 -12.194 11.191 -0.882 1.00 1.19 C ATOM 88 CE LYS A 7 -12.826 11.790 -2.131 1.00 1.59 C ATOM 89 NZ LYS A 7 -14.117 11.132 -2.482 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.648 7.329 1.719 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.888 7.370 -1.044 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -11.887 9.170 0.886 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -10.286 9.780 0.519 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -10.836 9.861 -1.882 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -12.413 9.166 -1.565 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -12.938 11.140 -0.087 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.395 11.844 -0.530 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -12.994 12.856 -1.975 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -12.133 11.696 -2.967 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -14.560 11.637 -3.276 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -13.940 10.144 -2.756 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -14.753 11.155 -1.660 1.00 1.52 H new ATOM 103 N VAL A 8 -8.525 7.225 1.145 1.00 0.65 N ATOM 104 CA VAL A 8 -7.074 7.145 1.336 1.00 0.75 C ATOM 105 C VAL A 8 -6.537 5.731 1.016 1.00 0.73 C ATOM 106 O VAL A 8 -5.354 5.576 0.699 1.00 1.09 O ATOM 107 CB VAL A 8 -6.669 7.600 2.778 1.00 0.88 C ATOM 108 CG1 VAL A 8 -6.979 6.543 3.840 1.00 0.99 C ATOM 109 CG2 VAL A 8 -5.198 8.007 2.832 1.00 0.86 C ATOM 0 H VAL A 8 -9.072 6.882 1.935 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.610 7.834 0.630 1.00 0.75 H new ATOM 0 HB VAL A 8 -7.281 8.471 3.012 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -6.677 6.913 4.820 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -8.049 6.334 3.844 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -6.432 5.628 3.613 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -4.944 8.319 3.845 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -4.575 7.159 2.546 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -5.024 8.834 2.144 1.00 0.86 H new ATOM 119 N LEU A 9 -7.414 4.717 1.100 1.00 0.61 N ATOM 120 CA LEU A 9 -7.025 3.327 0.829 1.00 0.66 C ATOM 121 C LEU A 9 -7.193 2.953 -0.647 1.00 0.63 C ATOM 122 O LEU A 9 -6.351 2.239 -1.201 1.00 0.80 O ATOM 123 CB LEU A 9 -7.831 2.361 1.709 1.00 0.82 C ATOM 124 CG LEU A 9 -7.066 1.744 2.891 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.076 2.674 4.098 1.00 1.17 C ATOM 126 CD2 LEU A 9 -7.658 0.390 3.258 1.00 1.19 C ATOM 0 H LEU A 9 -8.395 4.836 1.353 1.00 0.61 H new ATOM 0 HA LEU A 9 -5.966 3.241 1.071 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.700 2.892 2.099 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -8.207 1.553 1.081 1.00 0.82 H new ATOM 0 HG LEU A 9 -6.030 1.602 2.584 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.528 2.211 4.918 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.603 3.619 3.833 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -8.105 2.858 4.407 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -7.105 -0.034 4.097 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -8.704 0.514 3.539 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -7.589 -0.281 2.402 1.00 1.19 H new ATOM 138 N THR A 10 -8.275 3.436 -1.280 1.00 0.58 N ATOM 139 CA THR A 10 -8.539 3.140 -2.697 1.00 0.70 C ATOM 140 C THR A 10 -7.851 4.159 -3.618 1.00 0.70 C ATOM 141 O THR A 10 -8.484 4.776 -4.485 1.00 0.88 O ATOM 142 CB THR A 10 -10.058 3.088 -3.008 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.689 4.312 -2.616 1.00 0.97 O ATOM 144 CG2 THR A 10 -10.726 1.912 -2.305 1.00 1.05 C ATOM 0 H THR A 10 -8.976 4.029 -0.836 1.00 0.58 H new ATOM 0 HA THR A 10 -8.121 2.152 -2.891 1.00 0.70 H new ATOM 0 HB THR A 10 -10.173 2.954 -4.084 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.940 4.262 -1.670 1.00 0.97 H new ATOM 0 HG21 THR A 10 -11.790 1.903 -2.542 1.00 1.05 H new ATOM 0 HG22 THR A 10 -10.271 0.981 -2.642 1.00 1.05 H new ATOM 0 HG23 THR A 10 -10.596 2.011 -1.227 1.00 1.05 H new ATOM 152 N THR A 11 -6.539 4.322 -3.415 1.00 0.59 N ATOM 153 CA THR A 11 -5.728 5.252 -4.207 1.00 0.70 C ATOM 154 C THR A 11 -4.349 4.663 -4.501 1.00 0.80 C ATOM 155 O THR A 11 -3.868 4.735 -5.636 1.00 1.51 O ATOM 156 CB THR A 11 -5.556 6.615 -3.498 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.188 6.416 -2.128 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.837 7.437 -3.573 1.00 0.76 C ATOM 0 H THR A 11 -6.013 3.817 -2.702 1.00 0.59 H new ATOM 0 HA THR A 11 -6.263 5.412 -5.143 1.00 0.70 H new ATOM 0 HB THR A 11 -4.764 7.163 -4.009 1.00 0.65 H new ATOM 0 HG1 THR A 11 -5.080 7.285 -1.689 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.688 8.391 -3.066 1.00 0.76 H new ATOM 0 HG22 THR A 11 -7.093 7.617 -4.617 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.648 6.892 -3.089 1.00 0.76 H new ATOM 166 N GLY A 12 -3.724 4.082 -3.468 1.00 0.88 N ATOM 167 CA GLY A 12 -2.409 3.477 -3.617 1.00 0.94 C ATOM 168 C GLY A 12 -2.366 2.060 -3.080 1.00 0.89 C ATOM 169 O GLY A 12 -2.024 1.845 -1.913 1.00 0.98 O ATOM 0 H GLY A 12 -4.112 4.022 -2.527 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.130 3.473 -4.671 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -1.670 4.084 -3.094 1.00 0.94 H new ATOM 173 N LEU A 13 -2.715 1.097 -3.939 1.00 0.80 N ATOM 174 CA LEU A 13 -2.730 -0.320 -3.566 1.00 0.75 C ATOM 175 C LEU A 13 -1.390 -1.020 -3.882 1.00 0.67 C ATOM 176 O LEU A 13 -0.898 -1.769 -3.033 1.00 0.63 O ATOM 177 CB LEU A 13 -3.884 -1.051 -4.268 1.00 0.84 C ATOM 178 CG LEU A 13 -4.521 -2.193 -3.466 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.636 -1.670 -2.569 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.050 -3.268 -4.403 1.00 1.20 C ATOM 0 H LEU A 13 -2.993 1.276 -4.904 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.879 -0.365 -2.487 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.659 -0.324 -4.511 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.517 -1.453 -5.212 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.753 -2.633 -2.830 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.072 -2.498 -2.010 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.229 -0.937 -1.872 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.406 -1.200 -3.181 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.499 -4.071 -3.819 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.802 -2.837 -5.064 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.229 -3.668 -4.999 1.00 1.20 H new ATOM 192 N PRO A 14 -0.761 -0.806 -5.092 1.00 0.71 N ATOM 193 CA PRO A 14 0.524 -1.456 -5.442 1.00 0.73 C ATOM 194 C PRO A 14 1.729 -0.886 -4.677 1.00 0.75 C ATOM 195 O PRO A 14 2.851 -1.386 -4.820 1.00 0.92 O ATOM 196 CB PRO A 14 0.678 -1.188 -6.951 1.00 0.85 C ATOM 197 CG PRO A 14 -0.635 -0.644 -7.406 1.00 0.91 C ATOM 198 CD PRO A 14 -1.221 0.046 -6.213 1.00 0.81 C ATOM 0 HA PRO A 14 0.506 -2.513 -5.178 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.482 -0.477 -7.141 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.928 -2.104 -7.487 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.505 0.051 -8.236 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.289 -1.442 -7.758 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.860 1.070 -6.119 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.309 0.095 -6.266 1.00 0.81 H new ATOM 206 N ALA A 15 1.485 0.150 -3.855 1.00 0.67 N ATOM 207 CA ALA A 15 2.539 0.794 -3.057 1.00 0.73 C ATOM 208 C ALA A 15 2.960 -0.077 -1.867 1.00 0.73 C ATOM 209 O ALA A 15 4.150 -0.164 -1.543 1.00 0.88 O ATOM 210 CB ALA A 15 2.072 2.160 -2.575 1.00 0.80 C ATOM 0 H ALA A 15 0.560 0.560 -3.727 1.00 0.67 H new ATOM 0 HA ALA A 15 3.412 0.920 -3.698 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.861 2.627 -1.985 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.840 2.789 -3.434 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.180 2.043 -1.960 1.00 0.80 H new ATOM 216 N LEU A 16 1.971 -0.729 -1.232 1.00 0.64 N ATOM 217 CA LEU A 16 2.217 -1.611 -0.082 1.00 0.67 C ATOM 218 C LEU A 16 2.786 -2.961 -0.531 1.00 0.63 C ATOM 219 O LEU A 16 3.613 -3.555 0.168 1.00 0.76 O ATOM 220 CB LEU A 16 0.928 -1.827 0.718 1.00 0.75 C ATOM 221 CG LEU A 16 0.394 -0.588 1.445 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.902 -0.111 0.808 1.00 1.20 C ATOM 223 CD2 LEU A 16 0.188 -0.885 2.922 1.00 1.23 C ATOM 0 H LEU A 16 0.989 -0.660 -1.499 1.00 0.64 H new ATOM 0 HA LEU A 16 2.953 -1.123 0.557 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.156 -2.191 0.040 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.103 -2.612 1.453 1.00 0.75 H new ATOM 0 HG LEU A 16 1.132 0.209 1.355 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -1.265 0.769 1.338 1.00 1.20 H new ATOM 0 HD12 LEU A 16 -0.722 0.143 -0.237 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.649 -0.903 0.865 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.191 0.006 3.423 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.530 -1.697 3.033 1.00 1.23 H new ATOM 0 HD23 LEU A 16 1.138 -1.176 3.370 1.00 1.23 H new ATOM 235 N ILE A 17 2.341 -3.427 -1.714 1.00 0.53 N ATOM 236 CA ILE A 17 2.803 -4.701 -2.298 1.00 0.52 C ATOM 237 C ILE A 17 4.261 -4.566 -2.773 1.00 0.53 C ATOM 238 O ILE A 17 5.075 -5.480 -2.583 1.00 0.63 O ATOM 239 CB ILE A 17 1.903 -5.164 -3.498 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.389 -4.874 -3.259 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.122 -6.649 -3.817 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.214 -5.450 -1.978 1.00 0.64 C ATOM 0 H ILE A 17 1.656 -2.935 -2.288 1.00 0.53 H new ATOM 0 HA ILE A 17 2.733 -5.458 -1.517 1.00 0.52 H new ATOM 0 HB ILE A 17 2.212 -4.573 -4.360 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.244 -3.794 -3.250 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.173 -5.264 -4.108 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.485 -6.940 -4.652 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.166 -6.814 -4.083 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.871 -7.250 -2.943 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.269 -5.184 -1.921 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.113 -6.535 -1.984 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.310 -5.042 -1.114 1.00 0.64 H new ATOM 254 N SER A 18 4.573 -3.407 -3.378 1.00 0.53 N ATOM 255 CA SER A 18 5.925 -3.109 -3.868 1.00 0.60 C ATOM 256 C SER A 18 6.875 -2.791 -2.707 1.00 0.59 C ATOM 257 O SER A 18 8.089 -2.989 -2.818 1.00 0.88 O ATOM 258 CB SER A 18 5.889 -1.934 -4.847 1.00 0.73 C ATOM 259 OG SER A 18 5.109 -2.243 -5.988 1.00 0.80 O ATOM 0 H SER A 18 3.900 -2.658 -3.539 1.00 0.53 H new ATOM 0 HA SER A 18 6.297 -3.994 -4.384 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.479 -1.055 -4.350 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.904 -1.682 -5.154 1.00 0.73 H new ATOM 0 HG SER A 18 4.172 -2.012 -5.816 1.00 0.80 H new ATOM 265 N TRP A 19 6.300 -2.304 -1.591 1.00 0.49 N ATOM 266 CA TRP A 19 7.069 -1.969 -0.386 1.00 0.54 C ATOM 267 C TRP A 19 7.470 -3.233 0.381 1.00 0.50 C ATOM 268 O TRP A 19 8.582 -3.314 0.913 1.00 0.59 O ATOM 269 CB TRP A 19 6.261 -1.042 0.523 1.00 0.68 C ATOM 270 CG TRP A 19 6.862 0.326 0.657 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.508 1.451 -0.032 1.00 0.96 C ATOM 272 CD2 TRP A 19 7.926 0.723 1.526 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.290 2.518 0.359 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.174 2.107 1.325 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.730 0.060 2.485 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.155 2.850 2.013 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.708 0.768 3.170 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.929 2.162 2.945 1.00 1.24 C ATOM 0 H TRP A 19 5.298 -2.134 -1.503 1.00 0.49 H new ATOM 0 HA TRP A 19 7.977 -1.455 -0.701 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.249 -0.950 0.130 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.179 -1.494 1.511 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.727 1.498 -0.777 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.222 3.466 -0.012 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.583 -0.992 2.682 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.300 3.904 1.826 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.320 0.250 3.894 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.697 2.683 3.498 1.00 1.24 H new ATOM 289 N ILE A 20 6.557 -4.221 0.420 1.00 0.52 N ATOM 290 CA ILE A 20 6.814 -5.501 1.103 1.00 0.56 C ATOM 291 C ILE A 20 7.725 -6.405 0.256 1.00 0.59 C ATOM 292 O ILE A 20 8.507 -7.190 0.798 1.00 0.75 O ATOM 293 CB ILE A 20 5.504 -6.264 1.480 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.555 -6.433 0.279 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.787 -5.555 2.621 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.682 -7.775 -0.410 1.00 1.33 C ATOM 0 H ILE A 20 5.636 -4.157 -0.013 1.00 0.52 H new ATOM 0 HA ILE A 20 7.321 -5.251 2.035 1.00 0.56 H new ATOM 0 HB ILE A 20 5.798 -7.263 1.802 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.527 -6.304 0.618 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.754 -5.642 -0.444 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.876 -6.099 2.872 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.439 -5.518 3.493 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.531 -4.540 2.315 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.984 -7.822 -1.246 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.700 -7.899 -0.780 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.454 -8.571 0.299 1.00 1.33 H new ATOM 308 N LYS A 21 7.614 -6.269 -1.081 1.00 0.54 N ATOM 309 CA LYS A 21 8.434 -7.043 -2.026 1.00 0.66 C ATOM 310 C LYS A 21 9.864 -6.495 -2.090 1.00 0.60 C ATOM 311 O LYS A 21 10.820 -7.258 -2.260 1.00 0.70 O ATOM 312 CB LYS A 21 7.809 -7.025 -3.425 1.00 0.79 C ATOM 313 CG LYS A 21 6.623 -7.964 -3.579 1.00 1.01 C ATOM 314 CD LYS A 21 6.143 -8.023 -5.020 1.00 1.03 C ATOM 315 CE LYS A 21 5.044 -9.058 -5.201 1.00 1.13 C ATOM 316 NZ LYS A 21 4.556 -9.113 -6.607 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.961 -5.627 -1.529 1.00 0.54 H new ATOM 0 HA LYS A 21 8.471 -8.072 -1.667 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.489 -6.009 -3.657 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.571 -7.294 -4.157 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.903 -8.963 -3.247 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.808 -7.631 -2.936 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.774 -7.043 -5.322 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.981 -8.263 -5.674 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.418 -10.039 -4.908 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.212 -8.823 -4.537 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.808 -9.831 -6.687 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 4.175 -8.184 -6.879 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 5.344 -9.362 -7.238 1.00 1.58 H new ATOM 330 N ARG A 22 9.994 -5.166 -1.942 1.00 0.56 N ATOM 331 CA ARG A 22 11.299 -4.491 -1.958 1.00 0.56 C ATOM 332 C ARG A 22 12.003 -4.609 -0.601 1.00 0.52 C ATOM 333 O ARG A 22 13.235 -4.573 -0.532 1.00 0.66 O ATOM 334 CB ARG A 22 11.135 -3.015 -2.327 1.00 0.63 C ATOM 335 CG ARG A 22 10.990 -2.771 -3.821 1.00 0.92 C ATOM 336 CD ARG A 22 10.905 -1.286 -4.133 1.00 1.04 C ATOM 337 NE ARG A 22 10.966 -1.019 -5.573 1.00 1.25 N ATOM 338 CZ ARG A 22 11.243 0.176 -6.115 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.488 1.238 -5.350 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 11.272 0.306 -7.434 1.00 2.06 N ATOM 0 H ARG A 22 9.203 -4.535 -1.809 1.00 0.56 H new ATOM 0 HA ARG A 22 11.915 -4.983 -2.710 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.258 -2.617 -1.816 1.00 0.63 H new ATOM 0 HB3 ARG A 22 11.998 -2.460 -1.959 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.839 -3.207 -4.347 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.095 -3.274 -4.188 1.00 0.92 H new ATOM 0 HD2 ARG A 22 9.975 -0.884 -3.730 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.721 -0.764 -3.633 1.00 1.04 H new ATOM 0 HE ARG A 22 10.785 -1.797 -6.207 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.467 1.150 -4.334 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.697 2.139 -5.780 1.00 1.61 H new ATOM 0 HH21 ARG A 22 11.084 -0.500 -8.030 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.482 1.212 -7.853 1.00 2.06 H new ATOM 354 N LYS A 23 11.205 -4.756 0.469 1.00 0.54 N ATOM 355 CA LYS A 23 11.731 -4.895 1.833 1.00 0.58 C ATOM 356 C LYS A 23 12.067 -6.361 2.148 1.00 0.55 C ATOM 357 O LYS A 23 12.849 -6.639 3.062 1.00 0.59 O ATOM 358 CB LYS A 23 10.713 -4.359 2.847 1.00 0.76 C ATOM 359 CG LYS A 23 11.341 -3.755 4.096 1.00 0.87 C ATOM 360 CD LYS A 23 10.279 -3.241 5.058 1.00 0.92 C ATOM 361 CE LYS A 23 10.895 -2.631 6.310 1.00 1.04 C ATOM 362 NZ LYS A 23 11.442 -3.668 7.231 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.187 -4.781 0.413 1.00 0.54 H new ATOM 0 HA LYS A 23 12.649 -4.312 1.905 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.096 -3.603 2.362 1.00 0.76 H new ATOM 0 HB3 LYS A 23 10.049 -5.171 3.143 1.00 0.76 H new ATOM 0 HG2 LYS A 23 11.955 -4.505 4.596 1.00 0.87 H new ATOM 0 HG3 LYS A 23 12.004 -2.938 3.813 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.664 -2.494 4.555 1.00 0.92 H new ATOM 0 HD3 LYS A 23 9.618 -4.060 5.341 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.692 -1.945 6.023 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.142 -2.043 6.834 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 11.851 -3.207 8.069 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 10.677 -4.308 7.526 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.180 -4.213 6.741 1.00 1.28 H new ATOM 376 N ARG A 24 11.469 -7.285 1.383 1.00 0.60 N ATOM 377 CA ARG A 24 11.699 -8.721 1.562 1.00 0.70 C ATOM 378 C ARG A 24 12.805 -9.222 0.626 1.00 0.66 C ATOM 379 O ARG A 24 13.530 -10.161 0.967 1.00 0.76 O ATOM 380 CB ARG A 24 10.404 -9.501 1.309 1.00 0.89 C ATOM 381 CG ARG A 24 10.242 -10.731 2.192 1.00 1.36 C ATOM 382 CD ARG A 24 8.941 -11.459 1.896 1.00 1.41 C ATOM 383 NE ARG A 24 8.730 -12.600 2.794 1.00 1.42 N ATOM 384 CZ ARG A 24 7.710 -13.466 2.699 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.789 -13.341 1.745 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.612 -14.462 3.568 1.00 1.78 N ATOM 0 H ARG A 24 10.819 -7.059 0.630 1.00 0.60 H new ATOM 0 HA ARG A 24 12.020 -8.886 2.590 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.554 -8.837 1.468 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.376 -9.810 0.264 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.083 -11.407 2.035 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.264 -10.434 3.240 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.107 -10.764 1.992 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.948 -11.808 0.863 1.00 1.41 H new ATOM 0 HE ARG A 24 9.407 -12.745 3.543 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.853 -12.577 1.072 1.00 1.76 H new ATOM 0 HH12 ARG A 24 6.020 -14.009 1.688 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.310 -14.567 4.304 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.838 -15.123 3.501 1.00 1.78 H new ATOM 400 N GLN A 25 12.925 -8.587 -0.551 1.00 0.59 N ATOM 401 CA GLN A 25 13.939 -8.960 -1.544 1.00 0.62 C ATOM 402 C GLN A 25 15.238 -8.172 -1.345 1.00 0.58 C ATOM 403 O GLN A 25 16.330 -8.744 -1.415 1.00 0.68 O ATOM 404 CB GLN A 25 13.407 -8.743 -2.966 1.00 0.70 C ATOM 405 CG GLN A 25 12.384 -9.786 -3.407 1.00 1.11 C ATOM 406 CD GLN A 25 11.905 -9.597 -4.840 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.651 -9.148 -5.714 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.648 -9.944 -5.088 1.00 1.28 N ATOM 0 H GLN A 25 12.329 -7.810 -0.837 1.00 0.59 H new ATOM 0 HA GLN A 25 14.160 -10.018 -1.404 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.953 -7.754 -3.027 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.245 -8.752 -3.663 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.822 -10.779 -3.307 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.525 -9.747 -2.737 1.00 1.11 H new ATOM 0 HE21 GLN A 25 10.063 -10.312 -4.338 1.00 1.28 H new ATOM 0 HE22 GLN A 25 10.267 -9.843 -6.029 1.00 1.28 H new ATOM 417 N GLN A 26 15.108 -6.862 -1.098 1.00 0.55 N ATOM 418 CA GLN A 26 16.267 -5.989 -0.888 1.00 0.64 C ATOM 419 C GLN A 26 16.510 -5.743 0.603 1.00 0.76 C ATOM 420 O GLN A 26 17.626 -5.905 1.099 1.00 0.87 O ATOM 421 CB GLN A 26 16.083 -4.654 -1.624 1.00 0.78 C ATOM 422 CG GLN A 26 16.227 -4.756 -3.135 1.00 0.82 C ATOM 423 CD GLN A 26 16.015 -3.425 -3.830 1.00 1.06 C ATOM 424 OE1 GLN A 26 14.895 -3.077 -4.201 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.095 -2.672 -4.008 1.00 1.13 N ATOM 0 H GLN A 26 14.209 -6.384 -1.039 1.00 0.55 H new ATOM 0 HA GLN A 26 17.142 -6.495 -1.297 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.096 -4.254 -1.389 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.814 -3.939 -1.247 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.220 -5.135 -3.377 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.508 -5.480 -3.517 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.005 -3.000 -3.684 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.014 -1.765 -4.469 1.00 1.13 H new HETATM 434 N NH2 A 27 15.454 -5.346 1.311 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.871 1.864 3.624 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.735 1.013 5.312 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.742 1.893 5.820 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.473 3.209 5.322 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.847 1.786 4.501 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.301 3.142 4.506 1.00 1.11 C