USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 170:sc= 0.39 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.393 K(o=-0.39,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.161 4.672 0.085 1.00 0.00 N ATOM 2 CA SER A 1 1.921 3.920 0.354 1.00 0.00 C ATOM 3 C SER A 1 1.347 4.366 1.716 1.00 0.00 C ATOM 4 O SER A 1 2.066 4.364 2.723 1.00 0.00 O ATOM 5 CB SER A 1 2.218 2.418 0.368 1.00 0.00 C ATOM 6 OG SER A 1 2.734 1.992 -0.887 1.00 0.00 O ATOM 0 H1 SER A 1 3.554 4.377 -0.832 1.00 0.00 H new ATOM 0 H2 SER A 1 2.951 5.690 0.060 1.00 0.00 H new ATOM 0 H3 SER A 1 3.854 4.480 0.837 1.00 0.00 H new ATOM 0 HA SER A 1 1.189 4.121 -0.429 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.936 2.192 1.157 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.307 1.865 0.598 1.00 0.00 H new ATOM 0 HG SER A 1 2.918 1.030 -0.855 1.00 0.00 H new ATOM 13 N SER A 2 0.052 4.765 1.717 1.00 0.00 N ATOM 14 CA SER A 2 -0.682 5.287 2.908 1.00 0.00 C ATOM 15 C SER A 2 -2.192 4.930 2.794 1.00 0.00 C ATOM 16 O SER A 2 -2.756 4.991 1.694 1.00 0.00 O ATOM 17 CB SER A 2 -0.527 6.825 3.014 1.00 0.00 C ATOM 18 OG SER A 2 -1.022 7.467 1.846 1.00 0.00 O ATOM 0 H SER A 2 -0.527 4.735 0.878 1.00 0.00 H new ATOM 0 HA SER A 2 -0.260 4.827 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.065 7.189 3.889 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.523 7.080 3.156 1.00 0.00 H new ATOM 0 HG SER A 2 -0.916 8.437 1.936 1.00 0.00 H new ATOM 24 N MET A 3 -2.855 4.624 3.941 1.00 0.00 N ATOM 25 CA MET A 3 -4.285 4.205 4.036 1.00 0.00 C ATOM 26 C MET A 3 -5.303 5.071 3.217 1.00 0.00 C ATOM 27 O MET A 3 -5.132 6.286 3.087 1.00 0.00 O ATOM 28 CB MET A 3 -4.636 4.174 5.563 1.00 0.00 C ATOM 29 CG MET A 3 -5.883 3.364 5.986 1.00 0.00 C ATOM 30 SD MET A 3 -6.461 3.915 7.610 1.00 0.00 S ATOM 31 CE MET A 3 -7.653 5.203 7.172 1.00 0.00 C ATOM 0 H MET A 3 -2.399 4.662 4.853 1.00 0.00 H new ATOM 0 HA MET A 3 -4.386 3.226 3.568 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.776 3.774 6.099 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.771 5.202 5.899 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.675 3.489 5.248 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.642 2.301 6.018 1.00 0.00 H new ATOM 0 HE1 MET A 3 -8.083 5.625 8.080 1.00 0.00 H new ATOM 0 HE2 MET A 3 -7.149 5.989 6.610 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.446 4.772 6.561 1.00 0.00 H new ATOM 41 N LYS A 4 -6.329 4.375 2.663 1.00 0.00 N ATOM 42 CA LYS A 4 -7.406 4.914 1.768 1.00 0.00 C ATOM 43 C LYS A 4 -6.801 5.669 0.517 1.00 0.00 C ATOM 44 O LYS A 4 -6.784 6.902 0.532 1.00 0.00 O ATOM 45 CB LYS A 4 -8.568 5.659 2.520 1.00 0.00 C ATOM 46 CG LYS A 4 -9.444 4.844 3.522 1.00 0.00 C ATOM 47 CD LYS A 4 -10.509 3.870 2.923 1.00 0.00 C ATOM 48 CE LYS A 4 -10.951 2.686 3.808 1.00 0.00 C ATOM 49 NZ LYS A 4 -11.867 3.059 4.906 1.00 0.00 N ATOM 0 H LYS A 4 -6.440 3.375 2.831 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.931 4.053 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.129 6.494 3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.232 6.084 1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.776 4.262 4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.962 5.552 4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.395 4.452 2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.113 3.467 1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.439 1.940 3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.065 2.214 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.117 2.211 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.399 3.748 5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.730 3.482 4.509 1.00 0.00 H new ATOM 63 N LEU A 5 -6.175 5.126 -0.567 1.00 0.00 N ATOM 64 CA LEU A 5 -6.117 3.710 -1.057 1.00 0.00 C ATOM 65 C LEU A 5 -5.804 2.559 -0.034 1.00 0.00 C ATOM 66 O LEU A 5 -4.876 2.762 0.747 1.00 0.00 O ATOM 67 CB LEU A 5 -5.123 3.599 -2.262 1.00 0.00 C ATOM 68 CG LEU A 5 -3.564 3.817 -2.080 1.00 0.00 C ATOM 69 CD1 LEU A 5 -2.714 3.047 -3.120 1.00 0.00 C ATOM 70 CD2 LEU A 5 -3.134 5.306 -2.048 1.00 0.00 C ATOM 0 H LEU A 5 -5.640 5.733 -1.188 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.156 3.526 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.255 2.605 -2.689 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.456 4.315 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.361 3.398 -1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.656 3.239 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.909 1.978 -3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.977 3.380 -4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.053 5.370 -1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.418 5.787 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.628 5.809 -1.217 1.00 0.00 H new ATOM 82 N SER A 6 -6.345 1.311 -0.009 1.00 0.00 N ATOM 83 CA SER A 6 -7.590 0.828 -0.680 1.00 0.00 C ATOM 84 C SER A 6 -8.390 -0.212 0.175 1.00 0.00 C ATOM 85 O SER A 6 -9.592 0.025 0.287 1.00 0.00 O ATOM 86 CB SER A 6 -7.337 0.303 -2.097 1.00 0.00 C ATOM 87 OG SER A 6 -6.413 -0.773 -2.085 1.00 0.00 O ATOM 0 H SER A 6 -5.894 0.562 0.516 1.00 0.00 H new ATOM 0 HA SER A 6 -8.221 1.712 -0.771 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.277 -0.026 -2.540 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.954 1.108 -2.724 1.00 0.00 H new ATOM 0 HG SER A 6 -6.390 -1.194 -2.970 1.00 0.00 H new ATOM 93 N PHE A 7 -7.985 -1.343 0.823 1.00 0.00 N ATOM 94 CA PHE A 7 -6.601 -1.872 1.003 1.00 0.00 C ATOM 95 C PHE A 7 -6.699 -3.415 1.165 1.00 0.00 C ATOM 96 O PHE A 7 -7.499 -3.950 1.938 1.00 0.00 O ATOM 97 CB PHE A 7 -5.831 -1.239 2.211 1.00 0.00 C ATOM 98 CG PHE A 7 -6.609 -0.949 3.523 1.00 0.00 C ATOM 99 CD1 PHE A 7 -7.142 -1.979 4.290 1.00 0.00 C ATOM 100 CD2 PHE A 7 -6.927 0.367 3.839 1.00 0.00 C ATOM 101 CE1 PHE A 7 -8.047 -1.700 5.294 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.803 0.641 4.870 1.00 0.00 C ATOM 103 CZ PHE A 7 -8.376 -0.392 5.585 1.00 0.00 C ATOM 0 H PHE A 7 -8.670 -1.954 1.267 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.019 -1.599 0.122 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.002 -1.902 2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.397 -0.299 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.847 -3.000 4.100 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.487 1.177 3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.498 -2.507 5.853 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.041 1.665 5.118 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.082 -0.176 6.373 1.00 0.00 H new ATOM 113 N ARG A 8 -5.748 -4.077 0.496 1.00 0.00 N ATOM 114 CA ARG A 8 -5.097 -5.364 0.904 1.00 0.00 C ATOM 115 C ARG A 8 -4.779 -5.756 2.390 1.00 0.00 C ATOM 116 O ARG A 8 -4.395 -6.903 2.642 1.00 0.00 O ATOM 117 CB ARG A 8 -3.776 -5.429 0.055 1.00 0.00 C ATOM 118 CG ARG A 8 -2.517 -4.513 0.274 1.00 0.00 C ATOM 119 CD ARG A 8 -2.643 -2.967 0.355 1.00 0.00 C ATOM 120 NE ARG A 8 -3.351 -2.251 -0.744 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.840 -1.919 -1.960 1.00 0.00 C ATOM 122 NH1 ARG A 8 -1.632 -2.265 -2.427 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.603 -1.196 -2.757 1.00 0.00 N ATOM 0 H ARG A 8 -5.382 -3.728 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.884 -6.098 0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.418 -6.455 0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.079 -5.279 -0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.043 -4.841 1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.821 -4.732 -0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.150 -2.725 1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.636 -2.556 0.423 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.319 -1.982 -0.566 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.005 -2.828 -1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.340 -1.965 -3.357 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.533 -0.910 -2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.263 -0.923 -3.679 1.00 0.00 H new ATOM 137 N ALA A 9 -4.830 -4.812 3.340 1.00 0.00 N ATOM 138 CA ALA A 9 -3.656 -4.464 4.157 1.00 0.00 C ATOM 139 C ALA A 9 -2.926 -5.541 5.031 1.00 0.00 C ATOM 140 O ALA A 9 -3.636 -6.357 5.615 1.00 0.00 O ATOM 141 CB ALA A 9 -4.091 -3.327 5.087 1.00 0.00 C ATOM 0 H ALA A 9 -5.669 -4.276 3.562 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.898 -4.241 3.406 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.252 -3.031 5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.416 -2.474 4.491 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.915 -3.666 5.715 1.00 0.00 H new ATOM 147 N ARG A 10 -1.580 -5.588 5.295 1.00 0.00 N ATOM 148 CA ARG A 10 -0.459 -5.007 4.503 1.00 0.00 C ATOM 149 C ARG A 10 0.858 -5.735 4.901 1.00 0.00 C ATOM 150 O ARG A 10 1.252 -6.678 4.209 1.00 0.00 O ATOM 151 CB ARG A 10 -0.352 -3.412 4.484 1.00 0.00 C ATOM 152 CG ARG A 10 -0.028 -2.752 3.125 1.00 0.00 C ATOM 153 CD ARG A 10 1.393 -2.855 2.507 1.00 0.00 C ATOM 154 NE ARG A 10 1.750 -4.251 2.119 1.00 0.00 N ATOM 155 CZ ARG A 10 2.583 -4.636 1.118 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.226 -3.820 0.271 1.00 0.00 N ATOM 157 NH2 ARG A 10 2.776 -5.933 0.965 1.00 0.00 N ATOM 0 H ARG A 10 -1.233 -6.068 6.126 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.677 -5.197 3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.297 -3.004 4.843 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.416 -3.114 5.198 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.725 -3.164 2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.258 -1.691 3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.451 -2.212 1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.125 -2.483 3.224 1.00 0.00 H new ATOM 0 HE ARG A 10 1.321 -4.998 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.109 -2.810 0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.833 -4.209 -0.451 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.308 -6.595 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.393 -6.273 0.227 1.00 0.00 H new ATOM 171 N ALA A 11 1.572 -5.233 5.942 1.00 0.00 N ATOM 172 CA ALA A 11 3.057 -5.321 6.110 1.00 0.00 C ATOM 173 C ALA A 11 3.587 -4.726 7.457 1.00 0.00 C ATOM 174 O ALA A 11 4.637 -5.189 7.913 1.00 0.00 O ATOM 175 CB ALA A 11 3.868 -4.627 4.980 1.00 0.00 C ATOM 0 H ALA A 11 1.122 -4.740 6.714 1.00 0.00 H new ATOM 0 HA ALA A 11 3.217 -6.399 6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.934 -4.737 5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.627 -5.089 4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.612 -3.568 4.946 1.00 0.00 H new ATOM 181 N TYR A 12 2.924 -3.691 8.038 1.00 0.00 N ATOM 182 CA TYR A 12 3.500 -2.754 9.037 1.00 0.00 C ATOM 183 C TYR A 12 3.353 -3.322 10.481 1.00 0.00 C ATOM 184 O TYR A 12 4.400 -3.525 11.106 1.00 0.00 O ATOM 185 CB TYR A 12 2.950 -1.313 8.829 1.00 0.00 C ATOM 186 CG TYR A 12 3.022 -0.686 7.412 1.00 0.00 C ATOM 187 CD1 TYR A 12 2.008 -0.956 6.499 1.00 0.00 C ATOM 188 CD2 TYR A 12 4.081 0.121 7.020 1.00 0.00 C ATOM 189 CE1 TYR A 12 2.042 -0.420 5.229 1.00 0.00 C ATOM 190 CE2 TYR A 12 4.108 0.658 5.746 1.00 0.00 C ATOM 191 CZ TYR A 12 3.094 0.385 4.850 1.00 0.00 C ATOM 192 OH TYR A 12 3.127 0.923 3.591 1.00 0.00 O ATOM 0 H TYR A 12 1.950 -3.481 7.818 1.00 0.00 H new ATOM 0 HA TYR A 12 4.575 -2.665 8.882 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.905 -1.310 9.139 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.487 -0.653 9.510 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.185 -1.593 6.788 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.885 0.330 7.711 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.245 -0.631 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.928 1.295 5.450 1.00 0.00 H new ATOM 0 HH TYR A 12 3.936 1.466 3.488 1.00 0.00 H new ATOM 202 N GLY A 13 2.122 -3.616 10.990 1.00 0.00 N ATOM 203 CA GLY A 13 1.918 -4.434 12.223 1.00 0.00 C ATOM 204 C GLY A 13 0.884 -3.934 13.249 1.00 0.00 C ATOM 205 O GLY A 13 1.233 -3.826 14.429 1.00 0.00 O ATOM 0 H GLY A 13 1.252 -3.297 10.563 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.627 -5.438 11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.879 -4.522 12.730 1.00 0.00 H new ATOM 209 N PHE A 14 -0.348 -3.607 12.804 1.00 0.00 N ATOM 210 CA PHE A 14 -1.371 -2.835 13.591 1.00 0.00 C ATOM 211 C PHE A 14 -2.842 -3.114 13.093 1.00 0.00 C ATOM 212 O PHE A 14 -3.797 -2.796 13.801 1.00 0.00 O ATOM 213 CB PHE A 14 -1.153 -1.266 13.628 1.00 0.00 C ATOM 214 CG PHE A 14 0.246 -0.650 13.374 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.307 -0.856 14.247 1.00 0.00 C ATOM 216 CD2 PHE A 14 0.497 -0.073 12.135 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.601 -0.687 13.800 1.00 0.00 C ATOM 218 CE2 PHE A 14 1.781 0.139 11.715 1.00 0.00 C ATOM 219 CZ PHE A 14 2.831 -0.243 12.512 1.00 0.00 C ATOM 0 H PHE A 14 -0.679 -3.869 11.875 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.229 -3.208 14.605 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.832 -0.832 12.894 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.481 -0.921 14.608 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.120 -1.147 15.270 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.328 0.210 11.499 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.432 -0.901 14.455 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.968 0.606 10.759 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.841 -0.196 12.131 1.00 0.00 H new ATOM 229 N ARG A 15 -3.071 -3.571 11.835 1.00 0.00 N ATOM 230 CA ARG A 15 -3.365 -2.641 10.698 1.00 0.00 C ATOM 231 C ARG A 15 -4.392 -3.266 9.690 1.00 0.00 C ATOM 232 O ARG A 15 -4.607 -4.485 9.662 1.00 0.00 O ATOM 233 CB ARG A 15 -2.033 -2.121 10.021 1.00 0.00 C ATOM 234 CG ARG A 15 -0.941 -3.049 9.417 1.00 0.00 C ATOM 235 CD ARG A 15 -1.281 -3.847 8.154 1.00 0.00 C ATOM 236 NE ARG A 15 -2.009 -5.111 8.469 1.00 0.00 N ATOM 237 CZ ARG A 15 -1.497 -6.369 8.493 1.00 0.00 C ATOM 238 NH1 ARG A 15 -0.247 -6.719 8.162 1.00 0.00 N ATOM 239 NH2 ARG A 15 -2.309 -7.338 8.875 1.00 0.00 N ATOM 0 H ARG A 15 -3.060 -4.558 11.578 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.857 -1.755 11.098 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.342 -1.452 9.217 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.531 -1.509 10.770 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.068 -2.435 9.197 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.645 -3.759 10.189 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.891 -3.233 7.491 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.363 -4.082 7.616 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.000 -5.020 8.691 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.418 -6.008 7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.040 -7.696 8.215 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.272 -7.124 9.135 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.973 -8.301 8.910 1.00 0.00 H new ATOM 253 N GLY A 16 -5.028 -2.379 8.895 1.00 0.00 N ATOM 254 CA GLY A 16 -6.203 -2.669 8.061 1.00 0.00 C ATOM 255 C GLY A 16 -7.515 -2.428 8.874 1.00 0.00 C ATOM 256 O GLY A 16 -8.142 -3.474 9.075 1.00 0.00 O ATOM 0 H GLY A 16 -4.723 -1.409 8.817 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.194 -2.035 7.175 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.166 -3.702 7.714 1.00 0.00 H new ATOM 260 N PRO A 17 -7.992 -1.215 9.363 1.00 0.00 N ATOM 261 CA PRO A 17 -7.423 0.144 9.101 1.00 0.00 C ATOM 262 C PRO A 17 -6.131 0.433 9.902 1.00 0.00 C ATOM 263 O PRO A 17 -6.069 0.117 11.095 1.00 0.00 O ATOM 264 CB PRO A 17 -8.551 1.126 9.461 1.00 0.00 C ATOM 265 CG PRO A 17 -9.812 0.276 9.422 1.00 0.00 C ATOM 266 CD PRO A 17 -9.347 -1.079 9.942 1.00 0.00 C ATOM 0 HA PRO A 17 -7.110 0.237 8.061 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.397 1.565 10.447 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.604 1.950 8.749 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.599 0.697 10.048 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.214 0.201 8.412 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.324 -1.106 11.031 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.007 -1.883 9.617 1.00 0.00 H new ATOM 274 N GLY A 18 -5.135 1.026 9.213 1.00 0.00 N ATOM 275 CA GLY A 18 -3.791 1.324 9.769 1.00 0.00 C ATOM 276 C GLY A 18 -3.765 2.506 10.808 1.00 0.00 C ATOM 277 O GLY A 18 -4.634 2.417 11.685 1.00 0.00 O ATOM 0 H GLY A 18 -5.239 1.317 8.241 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.402 0.426 10.249 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.116 1.564 8.947 1.00 0.00 H new ATOM 281 N PRO A 19 -2.867 3.565 10.812 1.00 0.00 N ATOM 282 CA PRO A 19 -1.801 3.834 9.808 1.00 0.00 C ATOM 283 C PRO A 19 -0.616 2.798 9.890 1.00 0.00 C ATOM 284 O PRO A 19 -0.165 2.572 11.012 1.00 0.00 O ATOM 285 CB PRO A 19 -1.414 5.293 10.032 1.00 0.00 C ATOM 286 CG PRO A 19 -1.750 5.573 11.496 1.00 0.00 C ATOM 287 CD PRO A 19 -2.969 4.690 11.766 1.00 0.00 C ATOM 0 HA PRO A 19 -2.141 3.695 8.782 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.355 5.455 9.833 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.969 5.955 9.367 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.918 5.319 12.153 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.975 6.627 11.660 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.972 4.331 12.795 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.895 5.245 11.619 1.00 0.00 H new ATOM 295 N GLN A 20 -0.060 2.088 8.868 1.00 0.00 N ATOM 296 CA GLN A 20 -0.182 2.375 7.403 1.00 0.00 C ATOM 297 C GLN A 20 -0.996 1.250 6.759 1.00 0.00 C ATOM 298 O GLN A 20 -0.708 0.060 6.911 1.00 0.00 O ATOM 299 CB GLN A 20 1.210 2.588 6.736 1.00 0.00 C ATOM 300 CG GLN A 20 1.850 3.989 6.983 1.00 0.00 C ATOM 301 CD GLN A 20 1.330 5.127 6.076 1.00 0.00 C ATOM 302 OE1 GLN A 20 1.984 5.501 5.104 1.00 0.00 O ATOM 303 NE2 GLN A 20 0.160 5.690 6.362 1.00 0.00 N ATOM 0 H GLN A 20 0.512 1.263 9.047 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.710 3.316 7.249 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.894 1.823 7.104 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.109 2.435 5.661 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.679 4.269 8.022 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.928 3.905 6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.375 5.372 7.171 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.203 6.439 5.773 1.00 0.00 H new ATOM 312 N LEU A 21 -2.057 1.697 6.056 1.00 0.00 N ATOM 313 CA LEU A 21 -3.062 0.859 5.323 1.00 0.00 C ATOM 314 C LEU A 21 -3.775 -0.135 6.262 1.00 0.00 C ATOM 315 O LEU A 21 -3.172 -0.888 7.025 1.00 0.00 O ATOM 316 CB LEU A 21 -2.590 0.187 3.989 1.00 0.00 C ATOM 317 CG LEU A 21 -1.997 1.092 2.838 1.00 0.00 C ATOM 318 CD1 LEU A 21 -0.496 1.430 3.033 1.00 0.00 C ATOM 319 CD2 LEU A 21 -2.218 0.496 1.428 1.00 0.00 C ATOM 320 OXT LEU A 21 -5.138 -0.080 6.148 1.00 0.00 O ATOM 0 H LEU A 21 -2.256 2.694 5.972 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.788 1.593 4.972 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.834 -0.555 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.441 -0.354 3.575 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.562 2.022 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.153 2.054 2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.363 1.966 3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.085 0.508 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.789 1.163 0.680 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.735 -0.479 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.286 0.384 1.244 1.00 0.00 H new TER 333 LEU A 21