USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 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+ -166:sc= -0.0407 (180deg=-0.257) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -57:sc= 0.638 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.028 -2.848 -0.011 1.00 0.00 N ATOM 11 CA CYS A 2 9.698 -4.264 -0.076 1.00 0.00 C ATOM 12 C CYS A 2 8.781 -4.549 -1.261 1.00 0.00 C ATOM 13 O CYS A 2 8.628 -5.695 -1.683 1.00 0.00 O ATOM 14 CB CYS A 2 9.032 -4.710 1.225 1.00 0.00 C ATOM 15 SG CYS A 2 9.971 -4.304 2.738 1.00 0.00 S ATOM 0 HA CYS A 2 10.621 -4.827 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.047 -4.249 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.877 -5.788 1.188 1.00 0.00 H new ATOM 20 N ALA A 3 8.158 -3.499 -1.785 1.00 0.00 N ATOM 21 CA ALA A 3 7.246 -3.633 -2.911 1.00 0.00 C ATOM 22 C ALA A 3 7.956 -4.140 -4.158 1.00 0.00 C ATOM 23 O ALA A 3 8.955 -3.568 -4.591 1.00 0.00 O ATOM 24 CB ALA A 3 6.577 -2.304 -3.213 1.00 0.00 C ATOM 0 H ALA A 3 8.270 -2.544 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 3 6.491 -4.367 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.898 -2.422 -4.058 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.015 -1.973 -2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.337 -1.562 -3.459 1.00 0.00 H new ATOM 30 N GLY A 4 7.415 -5.205 -4.735 1.00 0.00 N ATOM 31 CA GLY A 4 7.988 -5.771 -5.940 1.00 0.00 C ATOM 32 C GLY A 4 7.744 -4.885 -7.146 1.00 0.00 C ATOM 33 O GLY A 4 8.533 -4.870 -8.088 1.00 0.00 O ATOM 0 H GLY A 4 6.586 -5.688 -4.388 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.060 -5.911 -5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.558 -6.756 -6.119 1.00 0.00 H new ATOM 37 N LYS A 5 6.641 -4.141 -7.107 1.00 0.00 N ATOM 38 CA LYS A 5 6.282 -3.239 -8.193 1.00 0.00 C ATOM 39 C LYS A 5 5.137 -2.322 -7.771 1.00 0.00 C ATOM 40 O LYS A 5 5.153 -1.126 -8.053 1.00 0.00 O ATOM 41 CB LYS A 5 5.877 -4.025 -9.445 1.00 0.00 C ATOM 42 CG LYS A 5 5.629 -3.141 -10.657 1.00 0.00 C ATOM 43 CD LYS A 5 5.144 -3.946 -11.850 1.00 0.00 C ATOM 44 CE LYS A 5 4.928 -3.059 -13.067 1.00 0.00 C ATOM 45 NZ LYS A 5 3.959 -1.961 -12.791 1.00 0.00 N ATOM 0 H LYS A 5 5.979 -4.147 -6.331 1.00 0.00 H new ATOM 0 HA LYS A 5 7.157 -2.633 -8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.661 -4.744 -9.683 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.974 -4.597 -9.230 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.890 -2.380 -10.407 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.548 -2.618 -10.920 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.872 -4.722 -12.088 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.212 -4.451 -11.596 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.881 -2.632 -13.378 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.564 -3.664 -13.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.658 -1.529 -13.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.129 -2.347 -12.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.412 -1.240 -12.195 1.00 0.00 H new ATOM 59 N ALA A 6 4.140 -2.894 -7.103 1.00 0.00 N ATOM 60 CA ALA A 6 2.981 -2.134 -6.648 1.00 0.00 C ATOM 61 C ALA A 6 2.192 -2.935 -5.624 1.00 0.00 C ATOM 62 O ALA A 6 2.535 -4.079 -5.327 1.00 0.00 O ATOM 63 CB ALA A 6 2.089 -1.764 -7.827 1.00 0.00 C ATOM 0 H ALA A 6 4.112 -3.885 -6.864 1.00 0.00 H new ATOM 0 HA ALA A 6 3.334 -1.216 -6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.229 -1.197 -7.469 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.654 -1.157 -8.535 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.745 -2.672 -8.322 1.00 0.00 H new ATOM 69 N CYS A 7 1.141 -2.333 -5.089 1.00 0.00 N ATOM 70 CA CYS A 7 0.297 -2.992 -4.102 1.00 0.00 C ATOM 71 C CYS A 7 -1.119 -2.436 -4.182 1.00 0.00 C ATOM 72 O CYS A 7 -1.306 -1.228 -4.245 1.00 0.00 O ATOM 73 CB CYS A 7 0.868 -2.793 -2.695 1.00 0.00 C ATOM 74 SG CYS A 7 -0.132 -3.548 -1.374 1.00 0.00 S ATOM 0 H CYS A 7 0.850 -1.384 -5.323 1.00 0.00 H new ATOM 0 HA CYS A 7 0.271 -4.061 -4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.873 -3.212 -2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.961 -1.725 -2.500 1.00 0.00 H new ATOM 79 N ASN A 8 -2.114 -3.309 -4.190 1.00 0.00 N ATOM 80 CA ASN A 8 -3.500 -2.861 -4.274 1.00 0.00 C ATOM 81 C ASN A 8 -4.228 -3.076 -2.956 1.00 0.00 C ATOM 82 O ASN A 8 -5.457 -3.182 -2.939 1.00 0.00 O ATOM 83 CB ASN A 8 -4.236 -3.607 -5.385 1.00 0.00 C ATOM 84 CG ASN A 8 -4.712 -2.684 -6.488 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.915 -2.031 -7.155 1.00 0.00 O ATOM 86 ND2 ASN A 8 -6.021 -2.625 -6.687 1.00 0.00 N ATOM 0 H ASN A 8 -1.993 -4.321 -4.140 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.488 -1.794 -4.498 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.576 -4.364 -5.809 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.092 -4.132 -4.960 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.399 -2.021 -7.416 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.650 -3.184 -6.111 1.00 0.00 H new ATOM 93 N LEU A 9 -3.457 -3.139 -1.865 1.00 0.00 N ATOM 94 CA LEU A 9 -3.984 -3.343 -0.506 1.00 0.00 C ATOM 95 C LEU A 9 -4.537 -4.764 -0.334 1.00 0.00 C ATOM 96 O LEU A 9 -4.191 -5.463 0.618 1.00 0.00 O ATOM 97 CB LEU A 9 -5.058 -2.289 -0.179 1.00 0.00 C ATOM 98 CG LEU A 9 -5.438 -2.145 1.302 1.00 0.00 C ATOM 99 CD1 LEU A 9 -6.023 -0.765 1.560 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.439 -3.214 1.719 1.00 0.00 C ATOM 0 H LEU A 9 -2.441 -3.049 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.161 -3.222 0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.709 -1.321 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.959 -2.532 -0.742 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.533 -2.272 1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.289 -0.674 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.286 -0.004 1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.914 -0.627 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.689 -3.087 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.343 -3.120 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.002 -4.201 1.566 1.00 0.00 H new ATOM 112 N LEU A 10 -5.391 -5.177 -1.261 1.00 0.00 N ATOM 113 CA LEU A 10 -6.008 -6.499 -1.240 1.00 0.00 C ATOM 114 C LEU A 10 -5.020 -7.587 -1.666 1.00 0.00 C ATOM 115 O LEU A 10 -5.292 -8.357 -2.587 1.00 0.00 O ATOM 116 CB LEU A 10 -7.223 -6.513 -2.172 1.00 0.00 C ATOM 117 CG LEU A 10 -8.255 -5.411 -1.918 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.363 -5.472 -2.957 1.00 0.00 C ATOM 119 CD2 LEU A 10 -8.833 -5.531 -0.515 1.00 0.00 C ATOM 0 H LEU A 10 -5.678 -4.602 -2.053 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.320 -6.710 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.872 -6.429 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.718 -7.480 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.755 -4.446 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.088 -4.682 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.937 -5.337 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.859 -6.441 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.564 -4.739 -0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.318 -6.501 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.031 -5.439 0.218 1.00 0.00 H new ATOM 131 N GLY A 11 -3.877 -7.646 -1.004 1.00 0.00 N ATOM 132 CA GLY A 11 -2.885 -8.642 -1.340 1.00 0.00 C ATOM 133 C GLY A 11 -1.615 -8.480 -0.536 1.00 0.00 C ATOM 134 O GLY A 11 -1.103 -7.370 -0.390 1.00 0.00 O ATOM 0 H GLY A 11 -3.618 -7.022 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.298 -9.636 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.651 -8.575 -2.402 1.00 0.00 H new ATOM 138 N LEU A 12 -1.099 -9.589 -0.025 1.00 0.00 N ATOM 139 CA LEU A 12 0.131 -9.580 0.763 1.00 0.00 C ATOM 140 C LEU A 12 1.346 -9.582 -0.160 1.00 0.00 C ATOM 141 O LEU A 12 2.268 -10.376 0.003 1.00 0.00 O ATOM 142 CB LEU A 12 0.188 -10.787 1.713 1.00 0.00 C ATOM 143 CG LEU A 12 -0.779 -10.754 2.907 1.00 0.00 C ATOM 144 CD1 LEU A 12 -0.683 -9.426 3.642 1.00 0.00 C ATOM 145 CD2 LEU A 12 -2.211 -11.025 2.465 1.00 0.00 C ATOM 0 H LEU A 12 -1.514 -10.513 -0.142 1.00 0.00 H new ATOM 0 HA LEU A 12 0.141 -8.672 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.012 -11.689 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.204 -10.874 2.097 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.487 -11.548 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.376 -9.425 4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.334 -9.286 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.938 -8.614 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.871 -10.995 3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.520 -10.265 1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.268 -12.009 1.999 1.00 0.00 H new ATOM 157 N THR A 13 1.326 -8.691 -1.136 1.00 0.00 N ATOM 158 CA THR A 13 2.403 -8.575 -2.103 1.00 0.00 C ATOM 159 C THR A 13 3.527 -7.678 -1.571 1.00 0.00 C ATOM 160 O THR A 13 3.985 -6.749 -2.246 1.00 0.00 O ATOM 161 CB THR A 13 1.860 -8.047 -3.454 1.00 0.00 C ATOM 162 OG1 THR A 13 2.922 -7.908 -4.405 1.00 0.00 O ATOM 163 CG2 THR A 13 1.146 -6.712 -3.281 1.00 0.00 C ATOM 0 H THR A 13 0.564 -8.029 -1.280 1.00 0.00 H new ATOM 0 HA THR A 13 2.824 -9.567 -2.268 1.00 0.00 H new ATOM 0 HB THR A 13 1.140 -8.777 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.611 -7.313 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.777 -6.369 -4.247 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.308 -6.834 -2.595 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.842 -5.977 -2.877 1.00 0.00 H new ATOM 171 N CYS A 14 3.973 -7.966 -0.357 1.00 0.00 N ATOM 172 CA CYS A 14 5.038 -7.200 0.266 1.00 0.00 C ATOM 173 C CYS A 14 5.595 -7.956 1.462 1.00 0.00 C ATOM 174 O CYS A 14 4.948 -8.858 1.996 1.00 0.00 O ATOM 175 CB CYS A 14 4.533 -5.835 0.725 1.00 0.00 C ATOM 176 SG CYS A 14 5.796 -4.523 0.684 1.00 0.00 S ATOM 0 H CYS A 14 3.611 -8.728 0.217 1.00 0.00 H new ATOM 0 HA CYS A 14 5.824 -7.053 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.695 -5.538 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.150 -5.924 1.742 1.00 0.00 H new ATOM 181 N ASP A 15 6.793 -7.575 1.868 1.00 0.00 N ATOM 182 CA ASP A 15 7.466 -8.199 3.002 1.00 0.00 C ATOM 183 C ASP A 15 6.830 -7.766 4.312 1.00 0.00 C ATOM 184 O ASP A 15 6.243 -6.684 4.403 1.00 0.00 O ATOM 185 CB ASP A 15 8.956 -7.847 3.017 1.00 0.00 C ATOM 186 CG ASP A 15 9.741 -8.548 1.926 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.144 -9.357 1.187 1.00 0.00 O ATOM 188 OD2 ASP A 15 10.956 -8.292 1.818 1.00 0.00 O ATOM 0 H ASP A 15 7.328 -6.828 1.426 1.00 0.00 H new ATOM 0 HA ASP A 15 7.359 -9.278 2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.070 -6.769 2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.377 -8.112 3.987 1.00 0.00 H new ATOM 193 N ALA A 16 6.955 -8.614 5.326 1.00 0.00 N ATOM 194 CA ALA A 16 6.403 -8.339 6.648 1.00 0.00 C ATOM 195 C ALA A 16 7.203 -7.257 7.373 1.00 0.00 C ATOM 196 O ALA A 16 7.867 -7.517 8.376 1.00 0.00 O ATOM 197 CB ALA A 16 6.351 -9.615 7.476 1.00 0.00 C ATOM 0 H ALA A 16 7.440 -9.509 5.256 1.00 0.00 H new ATOM 0 HA ALA A 16 5.387 -7.966 6.517 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.937 -9.394 8.460 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.721 -10.349 6.974 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.358 -10.017 7.588 1.00 0.00 H new ATOM 203 N GLY A 17 7.130 -6.048 6.846 1.00 0.00 N ATOM 204 CA GLY A 17 7.834 -4.923 7.421 1.00 0.00 C ATOM 205 C GLY A 17 7.429 -3.636 6.744 1.00 0.00 C ATOM 206 O GLY A 17 7.234 -2.609 7.391 1.00 0.00 O ATOM 0 H GLY A 17 6.585 -5.822 6.014 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.620 -4.861 8.488 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.909 -5.070 7.319 1.00 0.00 H new ATOM 210 N CYS A 18 7.270 -3.711 5.433 1.00 0.00 N ATOM 211 CA CYS A 18 6.853 -2.571 4.647 1.00 0.00 C ATOM 212 C CYS A 18 5.338 -2.572 4.526 1.00 0.00 C ATOM 213 O CYS A 18 4.741 -3.542 4.057 1.00 0.00 O ATOM 214 CB CYS A 18 7.494 -2.611 3.256 1.00 0.00 C ATOM 215 SG CYS A 18 9.313 -2.452 3.253 1.00 0.00 S ATOM 0 H CYS A 18 7.426 -4.560 4.890 1.00 0.00 H new ATOM 0 HA CYS A 18 7.178 -1.657 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.224 -3.550 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.071 -1.808 2.652 1.00 0.00 H new ATOM 220 N PHE A 19 4.723 -1.497 4.966 1.00 0.00 N ATOM 221 CA PHE A 19 3.275 -1.376 4.913 1.00 0.00 C ATOM 222 C PHE A 19 2.814 -0.970 3.517 1.00 0.00 C ATOM 223 O PHE A 19 3.453 -0.153 2.849 1.00 0.00 O ATOM 224 CB PHE A 19 2.766 -0.378 5.969 1.00 0.00 C ATOM 225 CG PHE A 19 3.275 1.033 5.808 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.643 1.927 4.953 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.385 1.462 6.516 1.00 0.00 C ATOM 228 CE1 PHE A 19 3.110 3.220 4.811 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.856 2.754 6.376 1.00 0.00 C ATOM 230 CZ PHE A 19 4.219 3.633 5.523 1.00 0.00 C ATOM 0 H PHE A 19 5.201 -0.690 5.366 1.00 0.00 H new ATOM 0 HA PHE A 19 2.848 -2.353 5.140 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.677 -0.361 5.937 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.050 -0.741 6.957 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.777 1.608 4.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.888 0.780 7.185 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.609 3.906 4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.723 3.076 6.934 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.587 4.642 5.413 1.00 0.00 H new ATOM 240 N CYS A 20 1.699 -1.536 3.084 1.00 0.00 N ATOM 241 CA CYS A 20 1.144 -1.217 1.780 1.00 0.00 C ATOM 242 C CYS A 20 0.509 0.165 1.839 1.00 0.00 C ATOM 243 O CYS A 20 -0.458 0.379 2.570 1.00 0.00 O ATOM 244 CB CYS A 20 0.106 -2.269 1.374 1.00 0.00 C ATOM 245 SG CYS A 20 -0.693 -1.965 -0.237 1.00 0.00 S ATOM 0 H CYS A 20 1.161 -2.219 3.617 1.00 0.00 H new ATOM 0 HA CYS A 20 1.937 -1.219 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.589 -3.246 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.664 -2.316 2.144 1.00 0.00 H new ATOM 250 N ARG A 21 1.066 1.110 1.096 1.00 0.00 N ATOM 251 CA ARG A 21 0.549 2.466 1.103 1.00 0.00 C ATOM 252 C ARG A 21 -0.374 2.703 -0.081 1.00 0.00 C ATOM 253 O ARG A 21 -0.010 2.437 -1.226 1.00 0.00 O ATOM 254 CB ARG A 21 1.693 3.478 1.060 1.00 0.00 C ATOM 255 CG ARG A 21 1.276 4.878 1.482 1.00 0.00 C ATOM 256 CD ARG A 21 1.976 5.947 0.655 1.00 0.00 C ATOM 257 NE ARG A 21 1.239 6.254 -0.575 1.00 0.00 N ATOM 258 CZ ARG A 21 1.683 7.059 -1.543 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.902 7.584 -1.472 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.904 7.333 -2.583 1.00 0.00 N ATOM 0 H ARG A 21 1.870 0.963 0.486 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.016 2.598 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.497 3.134 1.711 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.097 3.516 0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.196 4.984 1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.508 5.024 2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.084 6.854 1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.981 5.610 0.402 1.00 0.00 H new ATOM 0 HE ARG A 21 0.323 5.822 -0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.503 7.372 -0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.237 8.198 -2.214 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.031 6.929 -2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.240 7.948 -3.324 1.00 0.00 H new ATOM 274 N PRO A 22 -1.568 3.239 0.177 1.00 0.00 N ATOM 275 CA PRO A 22 -2.529 3.547 -0.872 1.00 0.00 C ATOM 276 C PRO A 22 -2.101 4.780 -1.650 1.00 0.00 C ATOM 277 O PRO A 22 -1.284 5.570 -1.166 1.00 0.00 O ATOM 278 CB PRO A 22 -3.823 3.816 -0.116 1.00 0.00 C ATOM 279 CG PRO A 22 -3.401 4.252 1.247 1.00 0.00 C ATOM 280 CD PRO A 22 -2.057 3.619 1.513 1.00 0.00 C ATOM 0 HA PRO A 22 -2.624 2.743 -1.602 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.414 4.587 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.443 2.921 -0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.334 5.339 1.301 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.130 3.940 1.995 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.378 4.317 2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.147 2.751 2.166 1.00 0.00 H new ATOM 288 N ASP A 23 -2.633 4.939 -2.849 1.00 0.00 N ATOM 289 CA ASP A 23 -2.285 6.082 -3.687 1.00 0.00 C ATOM 290 C ASP A 23 -2.643 7.385 -2.979 1.00 0.00 C ATOM 291 O ASP A 23 -1.795 8.258 -2.793 1.00 0.00 O ATOM 292 CB ASP A 23 -3.012 6.005 -5.027 1.00 0.00 C ATOM 293 CG ASP A 23 -2.461 6.992 -6.039 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.404 7.601 -5.764 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.076 7.140 -7.114 1.00 0.00 O ATOM 0 H ASP A 23 -3.306 4.296 -3.267 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.210 6.059 -3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.928 4.994 -5.426 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.073 6.200 -4.874 1.00 0.00 H new ATOM 300 N GLY A 24 -3.894 7.496 -2.559 1.00 0.00 N ATOM 301 CA GLY A 24 -4.331 8.680 -1.861 1.00 0.00 C ATOM 302 C GLY A 24 -5.530 8.412 -0.979 1.00 0.00 C ATOM 303 O GLY A 24 -5.639 7.347 -0.371 1.00 0.00 O ATOM 0 H GLY A 24 -4.613 6.785 -2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.512 9.064 -1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.581 9.456 -2.585 1.00 0.00 H new ATOM 307 N VAL A 25 -6.429 9.378 -0.909 1.00 0.00 N ATOM 308 CA VAL A 25 -7.625 9.251 -0.094 1.00 0.00 C ATOM 309 C VAL A 25 -8.722 8.485 -0.826 1.00 0.00 C ATOM 310 O VAL A 25 -9.028 8.767 -1.983 1.00 0.00 O ATOM 311 CB VAL A 25 -8.161 10.629 0.357 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.208 11.271 1.354 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.379 11.550 -0.836 1.00 0.00 C ATOM 0 H VAL A 25 -6.353 10.264 -1.409 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.337 8.687 0.793 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.124 10.472 0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.601 12.240 1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.108 10.627 2.228 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.232 11.406 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.756 12.512 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.434 11.698 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.103 11.100 -1.515 1.00 0.00 H new ATOM 323 N GLY A 26 -9.305 7.520 -0.129 1.00 0.00 N ATOM 324 CA GLY A 26 -10.372 6.714 -0.695 1.00 0.00 C ATOM 325 C GLY A 26 -9.915 5.837 -1.845 1.00 0.00 C ATOM 326 O GLY A 26 -10.682 5.565 -2.766 1.00 0.00 O ATOM 0 H GLY A 26 -9.055 7.278 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.796 6.084 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.169 7.371 -1.043 1.00 0.00 H new ATOM 330 N ILE A 27 -8.672 5.382 -1.788 1.00 0.00 N ATOM 331 CA ILE A 27 -8.132 4.523 -2.831 1.00 0.00 C ATOM 332 C ILE A 27 -7.421 3.332 -2.211 1.00 0.00 C ATOM 333 O ILE A 27 -6.637 3.488 -1.279 1.00 0.00 O ATOM 334 CB ILE A 27 -7.129 5.265 -3.743 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.681 6.629 -4.170 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.805 4.421 -4.969 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.710 7.453 -4.989 1.00 0.00 C ATOM 0 H ILE A 27 -8.020 5.593 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.978 4.198 -3.437 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.213 5.431 -3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.592 6.477 -4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.960 7.192 -3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.097 4.956 -5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.366 3.475 -4.653 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.720 4.228 -5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.173 8.404 -5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.808 7.638 -4.406 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.450 6.911 -5.898 1.00 0.00 H new ATOM 349 N VAL A 28 -7.698 2.154 -2.734 1.00 0.00 N ATOM 350 CA VAL A 28 -7.077 0.929 -2.241 1.00 0.00 C ATOM 351 C VAL A 28 -5.782 0.649 -2.995 1.00 0.00 C ATOM 352 O VAL A 28 -4.822 0.126 -2.435 1.00 0.00 O ATOM 353 CB VAL A 28 -8.025 -0.288 -2.354 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.194 -0.143 -1.394 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.527 -0.462 -3.781 1.00 0.00 C ATOM 0 H VAL A 28 -8.352 2.013 -3.504 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.857 1.082 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.460 -1.180 -2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.851 -1.008 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.820 -0.080 -0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.751 0.763 -1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.191 -1.325 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.070 0.432 -4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.679 -0.618 -4.448 1.00 0.00 H new ATOM 365 N ALA A 29 -5.769 1.016 -4.269 1.00 0.00 N ATOM 366 CA ALA A 29 -4.602 0.823 -5.113 1.00 0.00 C ATOM 367 C ALA A 29 -3.492 1.781 -4.710 1.00 0.00 C ATOM 368 O ALA A 29 -3.758 2.930 -4.359 1.00 0.00 O ATOM 369 CB ALA A 29 -4.971 1.027 -6.575 1.00 0.00 C ATOM 0 H ALA A 29 -6.561 1.452 -4.742 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.243 -0.198 -4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.088 0.880 -7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.740 0.309 -6.860 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.350 2.039 -6.717 1.00 0.00 H new ATOM 375 N GLY A 30 -2.262 1.303 -4.751 1.00 0.00 N ATOM 376 CA GLY A 30 -1.135 2.133 -4.385 1.00 0.00 C ATOM 377 C GLY A 30 0.189 1.420 -4.562 1.00 0.00 C ATOM 378 O GLY A 30 0.393 0.697 -5.541 1.00 0.00 O ATOM 0 H GLY A 30 -2.021 0.352 -5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.141 3.038 -4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.240 2.446 -3.346 1.00 0.00 H new ATOM 382 N VAL A 31 1.087 1.612 -3.613 1.00 0.00 N ATOM 383 CA VAL A 31 2.393 0.983 -3.661 1.00 0.00 C ATOM 384 C VAL A 31 2.935 0.764 -2.250 1.00 0.00 C ATOM 385 O VAL A 31 2.810 1.626 -1.381 1.00 0.00 O ATOM 386 CB VAL A 31 3.393 1.822 -4.498 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.603 3.202 -3.889 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.720 1.092 -4.653 1.00 0.00 C ATOM 0 H VAL A 31 0.934 2.202 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 31 2.277 0.014 -4.147 1.00 0.00 H new ATOM 0 HB VAL A 31 2.961 1.957 -5.490 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.309 3.765 -4.499 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.651 3.732 -3.853 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.999 3.097 -2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.404 1.701 -5.244 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.153 0.911 -3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.555 0.140 -5.157 1.00 0.00 H new ATOM 398 N CYS A 32 3.533 -0.394 -2.030 1.00 0.00 N ATOM 399 CA CYS A 32 4.101 -0.723 -0.735 1.00 0.00 C ATOM 400 C CYS A 32 5.415 0.032 -0.553 1.00 0.00 C ATOM 401 O CYS A 32 6.138 0.260 -1.523 1.00 0.00 O ATOM 402 CB CYS A 32 4.318 -2.234 -0.629 1.00 0.00 C ATOM 403 SG CYS A 32 4.754 -2.819 1.035 1.00 0.00 S ATOM 0 H CYS A 32 3.638 -1.124 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 32 3.413 -0.424 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.409 -2.742 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.109 -2.524 -1.321 1.00 0.00 H new ATOM 408 N VAL A 33 5.706 0.443 0.670 1.00 0.00 N ATOM 409 CA VAL A 33 6.925 1.193 0.947 1.00 0.00 C ATOM 410 C VAL A 33 8.152 0.284 1.038 1.00 0.00 C ATOM 411 O VAL A 33 8.085 -0.885 0.594 1.00 0.00 O ATOM 412 CB VAL A 33 6.801 2.020 2.244 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.711 3.071 2.101 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.524 1.118 3.438 1.00 0.00 C ATOM 415 OXT VAL A 33 9.191 0.749 1.549 1.00 0.00 O ATOM 0 H VAL A 33 5.119 0.272 1.486 1.00 0.00 H new ATOM 0 HA VAL A 33 7.061 1.872 0.105 1.00 0.00 H new ATOM 0 HB VAL A 33 7.750 2.527 2.418 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.636 3.646 3.024 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.956 3.740 1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.758 2.582 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.441 1.724 4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.591 0.577 3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.341 0.406 3.553 1.00 0.00 H new