USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 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 Set 1.1: A 1 SER OG : rot 35:sc= -0.108 USER MOD Set 1.2: A 20 GLN : amide:sc= -1.38! X(o=-1.5!,f=-1.6) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -172:sc= 0 (180deg=-0.0626) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0772) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 167:sc= 0.375 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.963 5.786 2.342 1.00 0.00 N ATOM 2 CA SER A 1 0.809 4.961 2.747 1.00 0.00 C ATOM 3 C SER A 1 -0.161 5.788 3.617 1.00 0.00 C ATOM 4 O SER A 1 0.276 6.449 4.566 1.00 0.00 O ATOM 5 CB SER A 1 1.306 3.727 3.505 1.00 0.00 C ATOM 6 OG SER A 1 1.986 4.092 4.700 1.00 0.00 O ATOM 0 H1 SER A 1 2.608 5.217 1.757 1.00 0.00 H new ATOM 0 H2 SER A 1 1.629 6.605 1.794 1.00 0.00 H new ATOM 0 H3 SER A 1 2.466 6.119 3.189 1.00 0.00 H new ATOM 0 HA SER A 1 0.268 4.634 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.461 3.082 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.974 3.150 2.866 1.00 0.00 H new ATOM 0 HG SER A 1 1.563 4.887 5.087 1.00 0.00 H new ATOM 13 N SER A 2 -1.467 5.755 3.258 1.00 0.00 N ATOM 14 CA SER A 2 -2.581 6.433 3.988 1.00 0.00 C ATOM 15 C SER A 2 -3.908 5.868 3.418 1.00 0.00 C ATOM 16 O SER A 2 -4.087 5.850 2.194 1.00 0.00 O ATOM 17 CB SER A 2 -2.614 7.974 3.827 1.00 0.00 C ATOM 18 OG SER A 2 -3.641 8.538 4.632 1.00 0.00 O ATOM 0 H SER A 2 -1.789 5.246 2.435 1.00 0.00 H new ATOM 0 HA SER A 2 -2.435 6.238 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.649 8.396 4.110 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.780 8.233 2.781 1.00 0.00 H new ATOM 0 HG SER A 2 -3.647 9.512 4.520 1.00 0.00 H new ATOM 24 N MET A 3 -4.835 5.445 4.307 1.00 0.00 N ATOM 25 CA MET A 3 -6.112 4.721 3.982 1.00 0.00 C ATOM 26 C MET A 3 -6.848 4.999 2.621 1.00 0.00 C ATOM 27 O MET A 3 -6.804 6.126 2.122 1.00 0.00 O ATOM 28 CB MET A 3 -7.055 4.783 5.233 1.00 0.00 C ATOM 29 CG MET A 3 -7.758 6.110 5.629 1.00 0.00 C ATOM 30 SD MET A 3 -9.208 5.791 6.666 1.00 0.00 S ATOM 31 CE MET A 3 -10.518 5.542 5.442 1.00 0.00 C ATOM 0 H MET A 3 -4.722 5.598 5.309 1.00 0.00 H new ATOM 0 HA MET A 3 -5.790 3.702 3.765 1.00 0.00 H new ATOM 0 HB2 MET A 3 -7.836 4.038 5.083 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.468 4.461 6.094 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.058 6.751 6.164 1.00 0.00 H new ATOM 0 HG3 MET A 3 -8.060 6.648 4.730 1.00 0.00 H new ATOM 0 HE1 MET A 3 -11.481 5.480 5.948 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.528 6.379 4.744 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.334 4.617 4.896 1.00 0.00 H new ATOM 41 N LYS A 4 -7.487 3.940 2.044 1.00 0.00 N ATOM 42 CA LYS A 4 -8.224 3.932 0.733 1.00 0.00 C ATOM 43 C LYS A 4 -7.246 4.166 -0.468 1.00 0.00 C ATOM 44 O LYS A 4 -7.087 5.297 -0.947 1.00 0.00 O ATOM 45 CB LYS A 4 -9.520 4.814 0.671 1.00 0.00 C ATOM 46 CG LYS A 4 -10.697 4.464 1.630 1.00 0.00 C ATOM 47 CD LYS A 4 -11.666 3.318 1.230 1.00 0.00 C ATOM 48 CE LYS A 4 -11.272 1.907 1.707 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.287 0.921 1.300 1.00 0.00 N ATOM 0 H LYS A 4 -7.506 3.026 2.496 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.629 2.924 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.229 5.847 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.900 4.776 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.270 4.212 2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.291 5.367 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.655 3.551 1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.751 3.303 0.143 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.303 1.633 1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.165 1.900 2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.107 0.018 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.232 1.269 1.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.240 0.779 0.271 1.00 0.00 H new ATOM 63 N LEU A 5 -6.566 3.074 -0.898 1.00 0.00 N ATOM 64 CA LEU A 5 -5.560 3.081 -2.005 1.00 0.00 C ATOM 65 C LEU A 5 -5.682 1.691 -2.711 1.00 0.00 C ATOM 66 O LEU A 5 -6.267 1.650 -3.797 1.00 0.00 O ATOM 67 CB LEU A 5 -4.087 3.484 -1.593 1.00 0.00 C ATOM 68 CG LEU A 5 -3.794 4.746 -0.711 1.00 0.00 C ATOM 69 CD1 LEU A 5 -2.378 4.700 -0.084 1.00 0.00 C ATOM 70 CD2 LEU A 5 -3.997 6.103 -1.438 1.00 0.00 C ATOM 0 H LEU A 5 -6.698 2.151 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.789 3.889 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.660 2.628 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.523 3.607 -2.518 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.545 4.697 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.218 5.594 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.288 3.816 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.630 4.658 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.772 6.920 -0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.331 6.158 -2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.031 6.185 -1.773 1.00 0.00 H new ATOM 82 N SER A 6 -5.185 0.577 -2.091 1.00 0.00 N ATOM 83 CA SER A 6 -5.458 -0.832 -2.496 1.00 0.00 C ATOM 84 C SER A 6 -5.704 -1.755 -1.268 1.00 0.00 C ATOM 85 O SER A 6 -6.795 -2.328 -1.183 1.00 0.00 O ATOM 86 CB SER A 6 -4.397 -1.346 -3.489 1.00 0.00 C ATOM 87 OG SER A 6 -3.138 -1.448 -2.841 1.00 0.00 O ATOM 0 H SER A 6 -4.571 0.639 -1.279 1.00 0.00 H new ATOM 0 HA SER A 6 -6.399 -0.856 -3.046 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.694 -2.319 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.324 -0.669 -4.340 1.00 0.00 H new ATOM 0 HG SER A 6 -2.469 -1.777 -3.477 1.00 0.00 H new ATOM 93 N PHE A 7 -4.779 -1.818 -0.261 1.00 0.00 N ATOM 94 CA PHE A 7 -5.099 -1.980 1.186 1.00 0.00 C ATOM 95 C PHE A 7 -5.734 -3.368 1.557 1.00 0.00 C ATOM 96 O PHE A 7 -6.327 -4.082 0.745 1.00 0.00 O ATOM 97 CB PHE A 7 -5.758 -0.665 1.806 1.00 0.00 C ATOM 98 CG PHE A 7 -7.143 -0.782 2.497 1.00 0.00 C ATOM 99 CD1 PHE A 7 -8.293 -0.862 1.724 1.00 0.00 C ATOM 100 CD2 PHE A 7 -7.248 -0.956 3.872 1.00 0.00 C ATOM 101 CE1 PHE A 7 -9.529 -1.017 2.318 1.00 0.00 C ATOM 102 CE2 PHE A 7 -8.488 -1.095 4.464 1.00 0.00 C ATOM 103 CZ PHE A 7 -9.629 -1.117 3.689 1.00 0.00 C ATOM 0 H PHE A 7 -3.777 -1.756 -0.439 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.156 -2.056 1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.058 -0.256 2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.849 0.069 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.220 -0.802 0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.356 -0.983 4.480 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -10.419 -1.060 1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.565 -1.187 5.537 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.598 -1.212 4.155 1.00 0.00 H new ATOM 113 N ARG A 8 -5.585 -3.620 2.861 1.00 0.00 N ATOM 114 CA ARG A 8 -6.129 -4.729 3.656 1.00 0.00 C ATOM 115 C ARG A 8 -6.700 -4.175 5.003 1.00 0.00 C ATOM 116 O ARG A 8 -7.808 -4.576 5.368 1.00 0.00 O ATOM 117 CB ARG A 8 -5.043 -5.847 3.840 1.00 0.00 C ATOM 118 CG ARG A 8 -3.690 -5.629 4.611 1.00 0.00 C ATOM 119 CD ARG A 8 -2.774 -4.402 4.321 1.00 0.00 C ATOM 120 NE ARG A 8 -2.418 -4.116 2.895 1.00 0.00 N ATOM 121 CZ ARG A 8 -1.485 -4.752 2.136 1.00 0.00 C ATOM 122 NH1 ARG A 8 -0.704 -5.764 2.536 1.00 0.00 N ATOM 123 NH2 ARG A 8 -1.339 -4.336 0.892 1.00 0.00 N ATOM 0 H ARG A 8 -5.028 -2.994 3.443 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.961 -5.202 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.543 -6.682 4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.774 -6.180 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.932 -5.599 5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.085 -6.521 4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.262 -3.516 4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.846 -4.538 4.877 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.932 -3.360 2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.782 -6.123 3.488 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.032 -6.176 1.889 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.913 -3.570 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.652 -4.781 0.283 1.00 0.00 H new ATOM 137 N ALA A 9 -5.934 -3.323 5.749 1.00 0.00 N ATOM 138 CA ALA A 9 -5.990 -3.174 7.220 1.00 0.00 C ATOM 139 C ALA A 9 -7.379 -3.141 7.925 1.00 0.00 C ATOM 140 O ALA A 9 -8.410 -2.821 7.334 1.00 0.00 O ATOM 141 CB ALA A 9 -5.180 -1.916 7.563 1.00 0.00 C ATOM 0 H ALA A 9 -5.243 -2.707 5.321 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.581 -4.102 7.619 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.190 -1.760 8.642 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.152 -2.042 7.224 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.623 -1.052 7.067 1.00 0.00 H new ATOM 147 N ARG A 10 -7.387 -3.744 9.128 1.00 0.00 N ATOM 148 CA ARG A 10 -8.114 -5.019 9.426 1.00 0.00 C ATOM 149 C ARG A 10 -7.551 -5.522 10.804 1.00 0.00 C ATOM 150 O ARG A 10 -8.328 -5.621 11.759 1.00 0.00 O ATOM 151 CB ARG A 10 -8.127 -6.114 8.283 1.00 0.00 C ATOM 152 CG ARG A 10 -6.761 -6.641 7.706 1.00 0.00 C ATOM 153 CD ARG A 10 -6.546 -8.163 7.641 1.00 0.00 C ATOM 154 NE ARG A 10 -6.194 -8.689 8.988 1.00 0.00 N ATOM 155 CZ ARG A 10 -6.441 -9.945 9.452 1.00 0.00 C ATOM 156 NH1 ARG A 10 -6.923 -10.968 8.731 1.00 0.00 N ATOM 157 NH2 ARG A 10 -6.184 -10.187 10.722 1.00 0.00 N ATOM 0 H ARG A 10 -6.889 -3.368 9.935 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.183 -4.814 9.482 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.677 -6.976 8.661 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.701 -5.710 7.449 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.649 -6.244 6.697 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.958 -6.215 8.307 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.450 -8.650 7.277 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.751 -8.396 6.932 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.722 -8.047 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.138 -10.839 7.742 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.075 -11.875 9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.814 -9.446 11.318 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.355 -11.115 11.109 1.00 0.00 H new ATOM 171 N ALA A 11 -6.215 -5.782 10.889 1.00 0.00 N ATOM 172 CA ALA A 11 -5.446 -5.932 12.131 1.00 0.00 C ATOM 173 C ALA A 11 -4.198 -5.053 11.883 1.00 0.00 C ATOM 174 O ALA A 11 -3.405 -5.312 10.964 1.00 0.00 O ATOM 175 CB ALA A 11 -5.101 -7.405 12.321 1.00 0.00 C ATOM 0 H ALA A 11 -5.636 -5.894 10.057 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.970 -5.628 13.037 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.529 -7.529 13.241 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.019 -7.989 12.383 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.507 -7.752 11.475 1.00 0.00 H new ATOM 181 N TYR A 12 -4.110 -3.953 12.647 1.00 0.00 N ATOM 182 CA TYR A 12 -3.282 -2.771 12.293 1.00 0.00 C ATOM 183 C TYR A 12 -1.895 -2.903 12.956 1.00 0.00 C ATOM 184 O TYR A 12 -1.806 -3.013 14.185 1.00 0.00 O ATOM 185 CB TYR A 12 -4.014 -1.482 12.753 1.00 0.00 C ATOM 186 CG TYR A 12 -5.132 -0.986 11.810 1.00 0.00 C ATOM 187 CD1 TYR A 12 -6.420 -1.507 11.876 1.00 0.00 C ATOM 188 CD2 TYR A 12 -4.850 -0.006 10.865 1.00 0.00 C ATOM 189 CE1 TYR A 12 -7.397 -1.054 11.010 1.00 0.00 C ATOM 190 CE2 TYR A 12 -5.836 0.457 10.023 1.00 0.00 C ATOM 191 CZ TYR A 12 -7.109 -0.068 10.090 1.00 0.00 C ATOM 192 OH TYR A 12 -8.081 0.376 9.233 1.00 0.00 O ATOM 0 H TYR A 12 -4.609 -3.850 13.531 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.137 -2.714 11.214 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -4.445 -1.660 13.738 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.278 -0.686 12.867 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.657 -2.267 12.606 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.850 0.395 10.791 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.391 -1.474 11.054 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.611 1.234 9.308 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.783 1.203 8.801 1.00 0.00 H new ATOM 202 N GLY A 13 -0.849 -2.859 12.110 1.00 0.00 N ATOM 203 CA GLY A 13 0.568 -2.766 12.564 1.00 0.00 C ATOM 204 C GLY A 13 1.712 -3.347 11.692 1.00 0.00 C ATOM 205 O GLY A 13 2.870 -3.011 11.955 1.00 0.00 O ATOM 0 H GLY A 13 -0.952 -2.886 11.096 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.787 -1.710 12.721 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.627 -3.252 13.538 1.00 0.00 H new ATOM 209 N PHE A 14 1.411 -4.264 10.748 1.00 0.00 N ATOM 210 CA PHE A 14 2.342 -5.357 10.291 1.00 0.00 C ATOM 211 C PHE A 14 2.290 -5.660 8.747 1.00 0.00 C ATOM 212 O PHE A 14 3.048 -6.523 8.286 1.00 0.00 O ATOM 213 CB PHE A 14 2.170 -6.682 11.154 1.00 0.00 C ATOM 214 CG PHE A 14 1.014 -6.805 12.174 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.113 -6.153 13.399 1.00 0.00 C ATOM 216 CD2 PHE A 14 -0.224 -7.243 11.736 1.00 0.00 C ATOM 217 CE1 PHE A 14 -0.024 -5.807 14.088 1.00 0.00 C ATOM 218 CE2 PHE A 14 -1.357 -6.894 12.431 1.00 0.00 C ATOM 219 CZ PHE A 14 -1.260 -6.115 13.567 1.00 0.00 C ATOM 0 H PHE A 14 0.511 -4.280 10.268 1.00 0.00 H new ATOM 0 HA PHE A 14 3.342 -4.962 10.469 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.073 -7.512 10.454 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.100 -6.834 11.701 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.084 -5.919 13.809 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.299 -7.857 10.851 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.052 -5.295 15.036 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.325 -7.229 12.088 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.155 -5.747 14.047 1.00 0.00 H new ATOM 229 N ARG A 15 1.417 -4.987 7.966 1.00 0.00 N ATOM 230 CA ARG A 15 0.781 -5.579 6.746 1.00 0.00 C ATOM 231 C ARG A 15 0.930 -4.669 5.482 1.00 0.00 C ATOM 232 O ARG A 15 1.408 -5.191 4.469 1.00 0.00 O ATOM 233 CB ARG A 15 -0.708 -5.952 7.010 1.00 0.00 C ATOM 234 CG ARG A 15 -1.025 -6.901 8.188 1.00 0.00 C ATOM 235 CD ARG A 15 -2.519 -7.168 8.378 1.00 0.00 C ATOM 236 NE ARG A 15 -2.694 -8.114 9.510 1.00 0.00 N ATOM 237 CZ ARG A 15 -3.005 -9.436 9.432 1.00 0.00 C ATOM 238 NH1 ARG A 15 -3.353 -10.100 8.321 1.00 0.00 N ATOM 239 NH2 ARG A 15 -2.960 -10.128 10.555 1.00 0.00 N ATOM 0 H ARG A 15 1.129 -4.026 8.152 1.00 0.00 H new ATOM 0 HA ARG A 15 1.325 -6.498 6.526 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.260 -5.026 7.171 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.104 -6.405 6.101 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.513 -7.850 8.027 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.622 -6.473 9.106 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.047 -6.236 8.580 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.947 -7.586 7.467 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.567 -7.731 10.447 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.403 -9.609 7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.568 -11.096 8.368 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.701 -9.668 11.428 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.184 -11.123 10.550 1.00 0.00 H new ATOM 253 N GLY A 16 0.540 -3.362 5.527 1.00 0.00 N ATOM 254 CA GLY A 16 0.538 -2.442 4.370 1.00 0.00 C ATOM 255 C GLY A 16 1.935 -2.078 3.742 1.00 0.00 C ATOM 256 O GLY A 16 1.906 -2.132 2.506 1.00 0.00 O ATOM 0 H GLY A 16 0.214 -2.920 6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.080 -2.883 3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.052 -1.515 4.675 1.00 0.00 H new ATOM 260 N PRO A 17 3.113 -1.714 4.387 1.00 0.00 N ATOM 261 CA PRO A 17 3.370 -1.664 5.861 1.00 0.00 C ATOM 262 C PRO A 17 2.667 -0.470 6.568 1.00 0.00 C ATOM 263 O PRO A 17 2.493 0.586 5.947 1.00 0.00 O ATOM 264 CB PRO A 17 4.906 -1.651 5.957 1.00 0.00 C ATOM 265 CG PRO A 17 5.403 -1.039 4.654 1.00 0.00 C ATOM 266 CD PRO A 17 4.369 -1.493 3.636 1.00 0.00 C ATOM 0 HA PRO A 17 2.942 -2.512 6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.238 -1.066 6.815 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.297 -2.660 6.088 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.457 0.048 4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.402 -1.394 4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.230 -0.740 2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.690 -2.408 3.138 1.00 0.00 H new ATOM 274 N GLY A 18 2.303 -0.657 7.858 1.00 0.00 N ATOM 275 CA GLY A 18 1.542 0.352 8.638 1.00 0.00 C ATOM 276 C GLY A 18 1.918 0.502 10.152 1.00 0.00 C ATOM 277 O GLY A 18 3.110 0.284 10.411 1.00 0.00 O ATOM 0 H GLY A 18 2.525 -1.502 8.385 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.672 1.322 8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.483 0.103 8.574 1.00 0.00 H new ATOM 281 N PRO A 19 1.046 0.908 11.154 1.00 0.00 N ATOM 282 CA PRO A 19 -0.433 1.069 11.031 1.00 0.00 C ATOM 283 C PRO A 19 -0.839 2.434 10.419 1.00 0.00 C ATOM 284 O PRO A 19 -0.255 3.466 10.768 1.00 0.00 O ATOM 285 CB PRO A 19 -0.928 0.862 12.460 1.00 0.00 C ATOM 286 CG PRO A 19 0.215 1.274 13.392 1.00 0.00 C ATOM 287 CD PRO A 19 1.480 1.047 12.565 1.00 0.00 C ATOM 0 HA PRO A 19 -0.883 0.360 10.337 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.817 1.463 12.651 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.205 -0.179 12.626 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.122 2.316 13.698 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.222 0.674 14.302 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.171 1.883 12.677 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.005 0.152 12.899 1.00 0.00 H new ATOM 295 N GLN A 20 -1.859 2.400 9.537 1.00 0.00 N ATOM 296 CA GLN A 20 -2.558 3.602 8.979 1.00 0.00 C ATOM 297 C GLN A 20 -3.884 3.234 8.242 1.00 0.00 C ATOM 298 O GLN A 20 -4.804 4.051 8.329 1.00 0.00 O ATOM 299 CB GLN A 20 -1.716 4.608 8.108 1.00 0.00 C ATOM 300 CG GLN A 20 -1.135 4.162 6.751 1.00 0.00 C ATOM 301 CD GLN A 20 0.089 3.253 6.836 1.00 0.00 C ATOM 302 OE1 GLN A 20 1.103 3.593 7.443 1.00 0.00 O ATOM 303 NE2 GLN A 20 0.006 2.089 6.215 1.00 0.00 N ATOM 0 H GLN A 20 -2.236 1.523 9.178 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.770 4.160 9.891 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.346 5.478 7.920 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.881 4.946 8.722 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.915 3.644 6.193 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.869 5.050 6.178 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.849 1.835 5.720 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.797 1.445 6.231 1.00 0.00 H new ATOM 312 N LEU A 21 -3.920 2.127 7.442 1.00 0.00 N ATOM 313 CA LEU A 21 -4.855 1.982 6.284 1.00 0.00 C ATOM 314 C LEU A 21 -6.327 1.677 6.720 1.00 0.00 C ATOM 315 O LEU A 21 -7.032 0.773 6.266 1.00 0.00 O ATOM 316 CB LEU A 21 -4.301 0.951 5.245 1.00 0.00 C ATOM 317 CG LEU A 21 -3.024 1.273 4.380 1.00 0.00 C ATOM 318 CD1 LEU A 21 -2.289 -0.014 3.937 1.00 0.00 C ATOM 319 CD2 LEU A 21 -3.271 2.182 3.150 1.00 0.00 C ATOM 320 OXT LEU A 21 -6.775 2.561 7.665 1.00 0.00 O ATOM 0 H LEU A 21 -3.311 1.321 7.579 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.905 2.950 5.786 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.093 0.030 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.111 0.734 4.549 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.393 1.847 5.058 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.415 0.252 3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.973 -0.574 4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.961 -0.629 3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.331 2.343 2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.985 1.702 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.671 3.141 3.480 1.00 0.00 H new TER 333 LEU A 21