USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.4) USER MOD Single : A 13 THR OG1 : rot -60:sc= 0.323 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.579 -0.734 0.071 1.00 0.00 N ATOM 11 CA CYS A 2 10.689 -2.183 0.161 1.00 0.00 C ATOM 12 C CYS A 2 9.862 -2.841 -0.939 1.00 0.00 C ATOM 13 O CYS A 2 10.035 -4.018 -1.249 1.00 0.00 O ATOM 14 CB CYS A 2 10.201 -2.650 1.534 1.00 0.00 C ATOM 15 SG CYS A 2 10.429 -1.416 2.858 1.00 0.00 S ATOM 0 HA CYS A 2 11.732 -2.471 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.143 -2.904 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.731 -3.563 1.806 1.00 0.00 H new ATOM 20 N ALA A 3 8.939 -2.071 -1.502 1.00 0.00 N ATOM 21 CA ALA A 3 8.054 -2.562 -2.548 1.00 0.00 C ATOM 22 C ALA A 3 8.803 -2.987 -3.800 1.00 0.00 C ATOM 23 O ALA A 3 9.451 -2.175 -4.457 1.00 0.00 O ATOM 24 CB ALA A 3 7.038 -1.500 -2.918 1.00 0.00 C ATOM 0 H ALA A 3 8.784 -1.095 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 3 7.554 -3.442 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.383 -1.881 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.444 -1.243 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.556 -0.611 -3.278 1.00 0.00 H new ATOM 30 N GLY A 4 8.666 -4.259 -4.145 1.00 0.00 N ATOM 31 CA GLY A 4 9.289 -4.774 -5.345 1.00 0.00 C ATOM 32 C GLY A 4 8.346 -4.637 -6.522 1.00 0.00 C ATOM 33 O GLY A 4 8.758 -4.656 -7.679 1.00 0.00 O ATOM 0 H GLY A 4 8.132 -4.946 -3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.214 -4.232 -5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.557 -5.821 -5.204 1.00 0.00 H new ATOM 37 N LYS A 5 7.063 -4.497 -6.195 1.00 0.00 N ATOM 38 CA LYS A 5 6.000 -4.346 -7.179 1.00 0.00 C ATOM 39 C LYS A 5 4.877 -3.509 -6.581 1.00 0.00 C ATOM 40 O LYS A 5 4.846 -3.289 -5.366 1.00 0.00 O ATOM 41 CB LYS A 5 5.428 -5.711 -7.587 1.00 0.00 C ATOM 42 CG LYS A 5 6.406 -6.628 -8.306 1.00 0.00 C ATOM 43 CD LYS A 5 5.805 -8.009 -8.519 1.00 0.00 C ATOM 44 CE LYS A 5 5.457 -8.669 -7.194 1.00 0.00 C ATOM 45 NZ LYS A 5 4.746 -9.961 -7.379 1.00 0.00 N ATOM 0 H LYS A 5 6.732 -4.485 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 5 6.417 -3.859 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.067 -6.219 -6.693 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.564 -5.548 -8.232 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.677 -6.193 -9.268 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.324 -6.713 -7.725 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.909 -7.927 -9.134 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.510 -8.635 -9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.370 -8.837 -6.623 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.834 -7.994 -6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.529 -10.374 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.861 -9.799 -7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.350 -10.616 -7.916 1.00 0.00 H new ATOM 59 N ALA A 6 3.952 -3.068 -7.423 1.00 0.00 N ATOM 60 CA ALA A 6 2.814 -2.279 -6.968 1.00 0.00 C ATOM 61 C ALA A 6 1.944 -3.116 -6.037 1.00 0.00 C ATOM 62 O ALA A 6 1.818 -4.327 -6.217 1.00 0.00 O ATOM 63 CB ALA A 6 2.003 -1.778 -8.153 1.00 0.00 C ATOM 0 H ALA A 6 3.967 -3.244 -8.428 1.00 0.00 H new ATOM 0 HA ALA A 6 3.182 -1.412 -6.420 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.158 -1.191 -7.793 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.633 -1.155 -8.788 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.636 -2.628 -8.728 1.00 0.00 H new ATOM 69 N CYS A 7 1.353 -2.481 -5.039 1.00 0.00 N ATOM 70 CA CYS A 7 0.512 -3.194 -4.093 1.00 0.00 C ATOM 71 C CYS A 7 -0.877 -2.572 -4.037 1.00 0.00 C ATOM 72 O CYS A 7 -1.032 -1.419 -3.650 1.00 0.00 O ATOM 73 CB CYS A 7 1.160 -3.181 -2.706 1.00 0.00 C ATOM 74 SG CYS A 7 0.298 -4.195 -1.461 1.00 0.00 S ATOM 0 H CYS A 7 1.439 -1.480 -4.863 1.00 0.00 H new ATOM 0 HA CYS A 7 0.409 -4.227 -4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.188 -3.534 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.206 -2.152 -2.350 1.00 0.00 H new ATOM 79 N ASN A 8 -1.884 -3.340 -4.432 1.00 0.00 N ATOM 80 CA ASN A 8 -3.264 -2.856 -4.438 1.00 0.00 C ATOM 81 C ASN A 8 -3.915 -3.019 -3.064 1.00 0.00 C ATOM 82 O ASN A 8 -5.138 -3.104 -2.960 1.00 0.00 O ATOM 83 CB ASN A 8 -4.080 -3.629 -5.478 1.00 0.00 C ATOM 84 CG ASN A 8 -5.162 -2.788 -6.127 1.00 0.00 C ATOM 85 OD1 ASN A 8 -4.898 -2.035 -7.059 1.00 0.00 O ATOM 86 ND2 ASN A 8 -6.383 -2.889 -5.623 1.00 0.00 N ATOM 0 H ASN A 8 -1.774 -4.302 -4.753 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.247 -1.796 -4.690 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.410 -4.007 -6.250 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.538 -4.496 -5.001 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.143 -2.329 -6.010 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.564 -3.527 -4.848 1.00 0.00 H new ATOM 93 N LEU A 9 -3.084 -3.065 -2.020 1.00 0.00 N ATOM 94 CA LEU A 9 -3.550 -3.221 -0.638 1.00 0.00 C ATOM 95 C LEU A 9 -4.435 -4.464 -0.496 1.00 0.00 C ATOM 96 O LEU A 9 -5.427 -4.466 0.230 1.00 0.00 O ATOM 97 CB LEU A 9 -4.298 -1.963 -0.178 1.00 0.00 C ATOM 98 CG LEU A 9 -4.577 -1.872 1.326 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.275 -1.851 2.111 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.409 -0.637 1.636 1.00 0.00 C ATOM 0 H LEU A 9 -2.070 -2.995 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.679 -3.355 0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.719 -1.089 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.248 -1.912 -0.709 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.142 -2.754 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.494 -1.786 3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.715 -2.764 1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.682 -0.988 1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.599 -0.586 2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.868 0.255 1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.357 -0.694 1.102 1.00 0.00 H new ATOM 112 N LEU A 10 -4.059 -5.525 -1.198 1.00 0.00 N ATOM 113 CA LEU A 10 -4.806 -6.776 -1.157 1.00 0.00 C ATOM 114 C LEU A 10 -3.863 -7.933 -0.865 1.00 0.00 C ATOM 115 O LEU A 10 -4.001 -9.023 -1.418 1.00 0.00 O ATOM 116 CB LEU A 10 -5.530 -7.015 -2.489 1.00 0.00 C ATOM 117 CG LEU A 10 -6.605 -5.986 -2.850 1.00 0.00 C ATOM 118 CD1 LEU A 10 -7.159 -6.262 -4.238 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.724 -5.996 -1.818 1.00 0.00 C ATOM 0 H LEU A 10 -3.239 -5.544 -1.804 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.551 -6.710 -0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.788 -7.034 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.992 -8.002 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.148 -4.997 -2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.922 -5.522 -4.479 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.353 -6.204 -4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.600 -7.259 -4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.478 -5.258 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.180 -6.986 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.317 -5.751 -0.837 1.00 0.00 H new ATOM 131 N GLY A 11 -2.897 -7.680 0.002 1.00 0.00 N ATOM 132 CA GLY A 11 -1.935 -8.697 0.358 1.00 0.00 C ATOM 133 C GLY A 11 -0.633 -8.094 0.827 1.00 0.00 C ATOM 134 O GLY A 11 -0.630 -7.139 1.604 1.00 0.00 O ATOM 0 H GLY A 11 -2.762 -6.783 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.348 -9.329 1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.749 -9.340 -0.503 1.00 0.00 H new ATOM 138 N LEU A 12 0.472 -8.641 0.345 1.00 0.00 N ATOM 139 CA LEU A 12 1.794 -8.158 0.708 1.00 0.00 C ATOM 140 C LEU A 12 2.779 -8.552 -0.390 1.00 0.00 C ATOM 141 O LEU A 12 2.738 -9.674 -0.892 1.00 0.00 O ATOM 142 CB LEU A 12 2.207 -8.750 2.067 1.00 0.00 C ATOM 143 CG LEU A 12 3.228 -7.941 2.884 1.00 0.00 C ATOM 144 CD1 LEU A 12 4.632 -8.106 2.329 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.841 -6.468 2.922 1.00 0.00 C ATOM 0 H LEU A 12 0.478 -9.427 -0.305 1.00 0.00 H new ATOM 0 HA LEU A 12 1.790 -7.072 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.309 -8.876 2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.618 -9.745 1.895 1.00 0.00 H new ATOM 0 HG LEU A 12 3.220 -8.329 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.331 -7.522 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.916 -9.158 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.659 -7.757 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.576 -5.914 3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.811 -6.073 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.859 -6.362 3.382 1.00 0.00 H new ATOM 157 N THR A 13 3.640 -7.623 -0.776 1.00 0.00 N ATOM 158 CA THR A 13 4.609 -7.880 -1.830 1.00 0.00 C ATOM 159 C THR A 13 5.891 -7.077 -1.591 1.00 0.00 C ATOM 160 O THR A 13 6.433 -6.428 -2.493 1.00 0.00 O ATOM 161 CB THR A 13 4.011 -7.562 -3.225 1.00 0.00 C ATOM 162 OG1 THR A 13 4.985 -7.787 -4.254 1.00 0.00 O ATOM 163 CG2 THR A 13 3.503 -6.125 -3.299 1.00 0.00 C ATOM 0 H THR A 13 3.688 -6.686 -0.376 1.00 0.00 H new ATOM 0 HA THR A 13 4.860 -8.940 -1.808 1.00 0.00 H new ATOM 0 HB THR A 13 3.165 -8.232 -3.380 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.759 -7.205 -4.104 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.090 -5.936 -4.290 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.727 -5.974 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.328 -5.437 -3.112 1.00 0.00 H new ATOM 171 N CYS A 14 6.372 -7.140 -0.360 1.00 0.00 N ATOM 172 CA CYS A 14 7.586 -6.444 0.035 1.00 0.00 C ATOM 173 C CYS A 14 8.146 -7.043 1.316 1.00 0.00 C ATOM 174 O CYS A 14 7.873 -8.201 1.637 1.00 0.00 O ATOM 175 CB CYS A 14 7.302 -4.950 0.234 1.00 0.00 C ATOM 176 SG CYS A 14 5.707 -4.589 1.040 1.00 0.00 S ATOM 0 H CYS A 14 5.934 -7.673 0.391 1.00 0.00 H new ATOM 0 HA CYS A 14 8.325 -6.559 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.104 -4.516 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.325 -4.455 -0.737 1.00 0.00 H new ATOM 181 N ASP A 15 8.922 -6.252 2.036 1.00 0.00 N ATOM 182 CA ASP A 15 9.529 -6.694 3.285 1.00 0.00 C ATOM 183 C ASP A 15 8.473 -6.881 4.362 1.00 0.00 C ATOM 184 O ASP A 15 7.480 -6.148 4.404 1.00 0.00 O ATOM 185 CB ASP A 15 10.580 -5.691 3.765 1.00 0.00 C ATOM 186 CG ASP A 15 11.816 -5.671 2.887 1.00 0.00 C ATOM 187 OD1 ASP A 15 11.897 -6.495 1.954 1.00 0.00 O ATOM 188 OD2 ASP A 15 12.704 -4.831 3.135 1.00 0.00 O ATOM 0 H ASP A 15 9.150 -5.292 1.777 1.00 0.00 H new ATOM 0 HA ASP A 15 10.015 -7.651 3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.140 -4.694 3.789 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.870 -5.936 4.787 1.00 0.00 H new ATOM 193 N ALA A 16 8.697 -7.861 5.231 1.00 0.00 N ATOM 194 CA ALA A 16 7.780 -8.161 6.328 1.00 0.00 C ATOM 195 C ALA A 16 7.840 -7.079 7.405 1.00 0.00 C ATOM 196 O ALA A 16 8.272 -7.324 8.532 1.00 0.00 O ATOM 197 CB ALA A 16 8.097 -9.526 6.921 1.00 0.00 C ATOM 0 H ALA A 16 9.516 -8.468 5.196 1.00 0.00 H new ATOM 0 HA ALA A 16 6.766 -8.180 5.930 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.406 -9.737 7.737 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.993 -10.290 6.151 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.119 -9.530 7.300 1.00 0.00 H new ATOM 203 N GLY A 17 7.418 -5.882 7.039 1.00 0.00 N ATOM 204 CA GLY A 17 7.431 -4.760 7.952 1.00 0.00 C ATOM 205 C GLY A 17 6.945 -3.496 7.279 1.00 0.00 C ATOM 206 O GLY A 17 6.392 -2.606 7.924 1.00 0.00 O ATOM 0 H GLY A 17 7.060 -5.664 6.109 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.800 -4.982 8.812 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.442 -4.608 8.329 1.00 0.00 H new ATOM 210 N CYS A 18 7.151 -3.421 5.973 1.00 0.00 N ATOM 211 CA CYS A 18 6.738 -2.271 5.197 1.00 0.00 C ATOM 212 C CYS A 18 5.300 -2.465 4.732 1.00 0.00 C ATOM 213 O CYS A 18 4.976 -3.432 4.046 1.00 0.00 O ATOM 214 CB CYS A 18 7.680 -2.089 4.004 1.00 0.00 C ATOM 215 SG CYS A 18 9.447 -2.215 4.447 1.00 0.00 S ATOM 0 H CYS A 18 7.607 -4.153 5.428 1.00 0.00 H new ATOM 0 HA CYS A 18 6.786 -1.372 5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.448 -2.841 3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.496 -1.115 3.551 1.00 0.00 H new ATOM 220 N PHE A 19 4.444 -1.555 5.151 1.00 0.00 N ATOM 221 CA PHE A 19 3.026 -1.608 4.820 1.00 0.00 C ATOM 222 C PHE A 19 2.741 -1.065 3.425 1.00 0.00 C ATOM 223 O PHE A 19 3.412 -0.146 2.951 1.00 0.00 O ATOM 224 CB PHE A 19 2.207 -0.830 5.866 1.00 0.00 C ATOM 225 CG PHE A 19 2.602 0.619 6.026 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.112 1.599 5.168 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.453 1.003 7.050 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.468 2.923 5.330 1.00 0.00 C ATOM 229 CE2 PHE A 19 3.811 2.328 7.215 1.00 0.00 C ATOM 230 CZ PHE A 19 3.318 3.288 6.354 1.00 0.00 C ATOM 0 H PHE A 19 4.707 -0.757 5.730 1.00 0.00 H new ATOM 0 HA PHE A 19 2.729 -2.657 4.830 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.153 -0.877 5.591 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.307 -1.328 6.830 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.445 1.320 4.366 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.842 0.257 7.728 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.081 3.673 4.656 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.476 2.612 8.017 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.597 4.323 6.482 1.00 0.00 H new ATOM 240 N CYS A 20 1.719 -1.614 2.786 1.00 0.00 N ATOM 241 CA CYS A 20 1.314 -1.153 1.470 1.00 0.00 C ATOM 242 C CYS A 20 0.587 0.173 1.622 1.00 0.00 C ATOM 243 O CYS A 20 -0.475 0.236 2.241 1.00 0.00 O ATOM 244 CB CYS A 20 0.399 -2.174 0.790 1.00 0.00 C ATOM 245 SG CYS A 20 1.231 -3.712 0.276 1.00 0.00 S ATOM 0 H CYS A 20 1.156 -2.379 3.159 1.00 0.00 H new ATOM 0 HA CYS A 20 2.199 -1.028 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.413 -2.426 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.053 -1.710 -0.087 1.00 0.00 H new ATOM 250 N ARG A 21 1.161 1.233 1.084 1.00 0.00 N ATOM 251 CA ARG A 21 0.556 2.544 1.191 1.00 0.00 C ATOM 252 C ARG A 21 -0.361 2.811 0.010 1.00 0.00 C ATOM 253 O ARG A 21 0.031 2.628 -1.142 1.00 0.00 O ATOM 254 CB ARG A 21 1.629 3.626 1.247 1.00 0.00 C ATOM 255 CG ARG A 21 1.125 4.937 1.824 1.00 0.00 C ATOM 256 CD ARG A 21 1.768 6.131 1.137 1.00 0.00 C ATOM 257 NE ARG A 21 1.097 6.454 -0.126 1.00 0.00 N ATOM 258 CZ ARG A 21 1.547 7.332 -1.022 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.716 7.937 -0.840 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.826 7.600 -2.105 1.00 0.00 N ATOM 0 H ARG A 21 2.042 1.211 0.571 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.029 2.567 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.465 3.269 1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.012 3.802 0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.042 4.992 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.339 4.972 2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.732 6.995 1.800 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.820 5.919 0.947 1.00 0.00 H new ATOM 0 HE ARG A 21 0.223 5.972 -0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.274 7.730 -0.011 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.056 8.608 -1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.070 7.134 -2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.168 8.272 -2.792 1.00 0.00 H new ATOM 274 N PRO A 22 -1.586 3.272 0.277 1.00 0.00 N ATOM 275 CA PRO A 22 -2.544 3.588 -0.775 1.00 0.00 C ATOM 276 C PRO A 22 -2.131 4.842 -1.532 1.00 0.00 C ATOM 277 O PRO A 22 -1.354 5.656 -1.020 1.00 0.00 O ATOM 278 CB PRO A 22 -3.853 3.820 -0.028 1.00 0.00 C ATOM 279 CG PRO A 22 -3.456 4.198 1.359 1.00 0.00 C ATOM 280 CD PRO A 22 -2.123 3.544 1.622 1.00 0.00 C ATOM 0 HA PRO A 22 -2.617 2.796 -1.520 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.439 4.610 -0.498 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.470 2.922 -0.029 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.382 5.281 1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.201 3.862 2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.463 4.199 2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.236 2.626 2.199 1.00 0.00 H new ATOM 288 N ASP A 23 -2.632 4.985 -2.747 1.00 0.00 N ATOM 289 CA ASP A 23 -2.305 6.134 -3.582 1.00 0.00 C ATOM 290 C ASP A 23 -2.691 7.433 -2.883 1.00 0.00 C ATOM 291 O ASP A 23 -1.849 8.303 -2.652 1.00 0.00 O ATOM 292 CB ASP A 23 -3.027 6.034 -4.924 1.00 0.00 C ATOM 293 CG ASP A 23 -2.531 7.053 -5.932 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.515 7.727 -5.654 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.147 7.162 -7.012 1.00 0.00 O ATOM 0 H ASP A 23 -3.270 4.318 -3.181 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.229 6.136 -3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.893 5.032 -5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.097 6.174 -4.768 1.00 0.00 H new ATOM 300 N GLY A 24 -3.959 7.548 -2.520 1.00 0.00 N ATOM 301 CA GLY A 24 -4.420 8.732 -1.837 1.00 0.00 C ATOM 302 C GLY A 24 -5.662 8.473 -1.013 1.00 0.00 C ATOM 303 O GLY A 24 -5.807 7.409 -0.410 1.00 0.00 O ATOM 0 H GLY A 24 -4.675 6.841 -2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.628 9.106 -1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.628 9.513 -2.569 1.00 0.00 H new ATOM 307 N VAL A 25 -6.555 9.447 -0.986 1.00 0.00 N ATOM 308 CA VAL A 25 -7.789 9.332 -0.228 1.00 0.00 C ATOM 309 C VAL A 25 -8.851 8.564 -1.003 1.00 0.00 C ATOM 310 O VAL A 25 -9.077 8.812 -2.186 1.00 0.00 O ATOM 311 CB VAL A 25 -8.341 10.717 0.183 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.428 11.371 1.208 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.511 11.623 -1.029 1.00 0.00 C ATOM 0 H VAL A 25 -6.448 10.331 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.546 8.775 0.677 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.322 10.567 0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.832 12.345 1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.363 10.739 2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.434 11.499 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.900 12.589 -0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.546 11.764 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.208 11.165 -1.731 1.00 0.00 H new ATOM 323 N GLY A 26 -9.495 7.633 -0.313 1.00 0.00 N ATOM 324 CA GLY A 26 -10.538 6.825 -0.921 1.00 0.00 C ATOM 325 C GLY A 26 -10.015 5.895 -1.997 1.00 0.00 C ATOM 326 O GLY A 26 -10.733 5.560 -2.938 1.00 0.00 O ATOM 0 H GLY A 26 -9.312 7.420 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.031 6.236 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.294 7.482 -1.352 1.00 0.00 H new ATOM 330 N ILE A 27 -8.768 5.467 -1.855 1.00 0.00 N ATOM 331 CA ILE A 27 -8.162 4.564 -2.820 1.00 0.00 C ATOM 332 C ILE A 27 -7.427 3.449 -2.098 1.00 0.00 C ATOM 333 O ILE A 27 -6.689 3.697 -1.152 1.00 0.00 O ATOM 334 CB ILE A 27 -7.153 5.281 -3.745 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.726 6.600 -4.267 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.766 4.374 -4.907 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.766 7.377 -5.143 1.00 0.00 C ATOM 0 H ILE A 27 -8.158 5.731 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.974 4.169 -3.430 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.260 5.508 -3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.634 6.393 -4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.014 7.221 -3.419 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.055 4.891 -5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.310 3.463 -4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.656 4.119 -5.481 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.242 8.300 -5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.867 7.617 -4.575 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.497 6.775 -6.011 1.00 0.00 H new ATOM 349 N VAL A 28 -7.631 2.229 -2.557 1.00 0.00 N ATOM 350 CA VAL A 28 -6.976 1.071 -1.964 1.00 0.00 C ATOM 351 C VAL A 28 -5.680 0.761 -2.704 1.00 0.00 C ATOM 352 O VAL A 28 -4.696 0.332 -2.109 1.00 0.00 O ATOM 353 CB VAL A 28 -7.891 -0.176 -1.958 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.060 0.027 -1.006 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.399 -0.494 -3.359 1.00 0.00 C ATOM 0 H VAL A 28 -8.246 2.010 -3.341 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.753 1.321 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.299 -1.024 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.694 -0.860 -1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.683 0.194 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.642 0.892 -1.324 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.039 -1.375 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.969 0.353 -3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.552 -0.688 -4.018 1.00 0.00 H new ATOM 365 N ALA A 29 -5.691 0.998 -4.008 1.00 0.00 N ATOM 366 CA ALA A 29 -4.526 0.759 -4.843 1.00 0.00 C ATOM 367 C ALA A 29 -3.397 1.709 -4.475 1.00 0.00 C ATOM 368 O ALA A 29 -3.639 2.879 -4.179 1.00 0.00 O ATOM 369 CB ALA A 29 -4.895 0.917 -6.308 1.00 0.00 C ATOM 0 H ALA A 29 -6.501 1.358 -4.512 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.181 -0.261 -4.674 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.016 0.736 -6.926 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.674 0.200 -6.566 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.260 1.929 -6.484 1.00 0.00 H new ATOM 375 N GLY A 30 -2.174 1.202 -4.485 1.00 0.00 N ATOM 376 CA GLY A 30 -1.035 2.027 -4.147 1.00 0.00 C ATOM 377 C GLY A 30 0.279 1.292 -4.304 1.00 0.00 C ATOM 378 O GLY A 30 0.466 0.522 -5.249 1.00 0.00 O ATOM 0 H GLY A 30 -1.950 0.235 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.031 2.913 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.134 2.373 -3.118 1.00 0.00 H new ATOM 382 N VAL A 31 1.191 1.525 -3.376 1.00 0.00 N ATOM 383 CA VAL A 31 2.493 0.886 -3.409 1.00 0.00 C ATOM 384 C VAL A 31 3.053 0.740 -1.995 1.00 0.00 C ATOM 385 O VAL A 31 2.869 1.615 -1.150 1.00 0.00 O ATOM 386 CB VAL A 31 3.482 1.680 -4.301 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.753 3.066 -3.733 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.781 0.913 -4.496 1.00 0.00 C ATOM 0 H VAL A 31 1.051 2.156 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 31 2.369 -0.107 -3.841 1.00 0.00 H new ATOM 0 HB VAL A 31 3.013 1.806 -5.277 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.450 3.595 -4.383 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.818 3.624 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.185 2.973 -2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.455 1.494 -5.125 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.249 0.738 -3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.571 -0.043 -4.975 1.00 0.00 H new ATOM 398 N CYS A 32 3.731 -0.371 -1.749 1.00 0.00 N ATOM 399 CA CYS A 32 4.331 -0.636 -0.447 1.00 0.00 C ATOM 400 C CYS A 32 5.428 0.395 -0.168 1.00 0.00 C ATOM 401 O CYS A 32 6.123 0.830 -1.089 1.00 0.00 O ATOM 402 CB CYS A 32 4.896 -2.060 -0.424 1.00 0.00 C ATOM 403 SG CYS A 32 5.659 -2.561 1.150 1.00 0.00 S ATOM 0 H CYS A 32 3.881 -1.108 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 32 3.575 -0.553 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.092 -2.757 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.639 -2.152 -1.216 1.00 0.00 H new ATOM 408 N VAL A 33 5.560 0.805 1.087 1.00 0.00 N ATOM 409 CA VAL A 33 6.559 1.803 1.460 1.00 0.00 C ATOM 410 C VAL A 33 7.979 1.237 1.415 1.00 0.00 C ATOM 411 O VAL A 33 8.162 0.086 0.965 1.00 0.00 O ATOM 412 CB VAL A 33 6.285 2.394 2.860 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.000 3.206 2.851 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.218 1.299 3.916 1.00 0.00 C ATOM 415 OXT VAL A 33 8.916 1.959 1.810 1.00 0.00 O ATOM 0 H VAL A 33 4.991 0.465 1.862 1.00 0.00 H new ATOM 0 HA VAL A 33 6.479 2.600 0.721 1.00 0.00 H new ATOM 0 HB VAL A 33 7.114 3.055 3.115 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.821 3.616 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.090 4.022 2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.166 2.564 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.024 1.745 4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.416 0.604 3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.166 0.763 3.945 1.00 0.00 H new