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+ -133:sc= 1.15 (180deg=-0.878) USER MOD Single : A 8 ASN : amide:sc= -0.199 K(o=-0.2,f=-0.75) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.119 -1.405 -1.214 1.00 0.00 N ATOM 11 CA CYS A 2 10.141 -2.862 -1.227 1.00 0.00 C ATOM 12 C CYS A 2 9.206 -3.408 -2.302 1.00 0.00 C ATOM 13 O CYS A 2 9.429 -4.489 -2.842 1.00 0.00 O ATOM 14 CB CYS A 2 9.747 -3.393 0.151 1.00 0.00 C ATOM 15 SG CYS A 2 10.560 -2.508 1.524 1.00 0.00 S ATOM 0 HA CYS A 2 11.151 -3.198 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.666 -3.315 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.999 -4.452 0.210 1.00 0.00 H new ATOM 20 N ALA A 3 8.159 -2.646 -2.610 1.00 0.00 N ATOM 21 CA ALA A 3 7.189 -3.048 -3.620 1.00 0.00 C ATOM 22 C ALA A 3 7.851 -3.254 -4.976 1.00 0.00 C ATOM 23 O ALA A 3 8.565 -2.379 -5.468 1.00 0.00 O ATOM 24 CB ALA A 3 6.086 -2.012 -3.742 1.00 0.00 C ATOM 0 H ALA A 3 7.962 -1.746 -2.173 1.00 0.00 H new ATOM 0 HA ALA A 3 6.758 -3.997 -3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.371 -2.329 -4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.576 -1.909 -2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.518 -1.053 -4.029 1.00 0.00 H new ATOM 30 N GLY A 4 7.600 -4.412 -5.572 1.00 0.00 N ATOM 31 CA GLY A 4 8.168 -4.728 -6.867 1.00 0.00 C ATOM 32 C GLY A 4 7.708 -3.770 -7.950 1.00 0.00 C ATOM 33 O GLY A 4 8.487 -3.402 -8.834 1.00 0.00 O ATOM 0 H GLY A 4 7.008 -5.143 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.256 -4.701 -6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.891 -5.745 -7.144 1.00 0.00 H new ATOM 37 N LYS A 5 6.443 -3.364 -7.877 1.00 0.00 N ATOM 38 CA LYS A 5 5.866 -2.435 -8.849 1.00 0.00 C ATOM 39 C LYS A 5 4.726 -1.640 -8.224 1.00 0.00 C ATOM 40 O LYS A 5 4.689 -0.416 -8.325 1.00 0.00 O ATOM 41 CB LYS A 5 5.356 -3.179 -10.091 1.00 0.00 C ATOM 42 CG LYS A 5 6.455 -3.557 -11.072 1.00 0.00 C ATOM 43 CD LYS A 5 7.118 -2.322 -11.663 1.00 0.00 C ATOM 44 CE LYS A 5 8.445 -2.658 -12.322 1.00 0.00 C ATOM 45 NZ LYS A 5 9.461 -3.107 -11.328 1.00 0.00 N ATOM 0 H LYS A 5 5.793 -3.665 -7.151 1.00 0.00 H new ATOM 0 HA LYS A 5 6.655 -1.747 -9.154 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.837 -4.084 -9.774 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.624 -2.554 -10.603 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.203 -4.167 -10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.036 -4.166 -11.873 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.452 -1.867 -12.396 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.278 -1.584 -10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.293 -3.441 -13.065 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.819 -1.782 -12.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.359 -2.611 -11.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.126 -2.891 -10.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.608 -4.132 -11.421 1.00 0.00 H new ATOM 59 N ALA A 6 3.800 -2.340 -7.582 1.00 0.00 N ATOM 60 CA ALA A 6 2.658 -1.698 -6.945 1.00 0.00 C ATOM 61 C ALA A 6 2.038 -2.626 -5.912 1.00 0.00 C ATOM 62 O ALA A 6 2.507 -3.750 -5.720 1.00 0.00 O ATOM 63 CB ALA A 6 1.622 -1.298 -7.986 1.00 0.00 C ATOM 0 H ALA A 6 3.818 -3.356 -7.489 1.00 0.00 H new ATOM 0 HA ALA A 6 3.006 -0.797 -6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.776 -0.820 -7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.069 -0.602 -8.695 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.278 -2.186 -8.517 1.00 0.00 H new ATOM 69 N CYS A 7 0.997 -2.149 -5.251 1.00 0.00 N ATOM 70 CA CYS A 7 0.306 -2.925 -4.232 1.00 0.00 C ATOM 71 C CYS A 7 -1.159 -2.505 -4.156 1.00 0.00 C ATOM 72 O CYS A 7 -1.502 -1.378 -4.500 1.00 0.00 O ATOM 73 CB CYS A 7 0.983 -2.737 -2.874 1.00 0.00 C ATOM 74 SG CYS A 7 0.191 -3.653 -1.515 1.00 0.00 S ATOM 0 H CYS A 7 0.608 -1.219 -5.403 1.00 0.00 H new ATOM 0 HA CYS A 7 0.354 -3.980 -4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.024 -3.052 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.989 -1.675 -2.627 1.00 0.00 H new ATOM 79 N ASN A 8 -2.019 -3.407 -3.708 1.00 0.00 N ATOM 80 CA ASN A 8 -3.439 -3.114 -3.586 1.00 0.00 C ATOM 81 C ASN A 8 -3.962 -3.610 -2.248 1.00 0.00 C ATOM 82 O ASN A 8 -3.705 -4.750 -1.860 1.00 0.00 O ATOM 83 CB ASN A 8 -4.235 -3.771 -4.723 1.00 0.00 C ATOM 84 CG ASN A 8 -4.203 -2.978 -6.017 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.149 -2.752 -6.602 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.373 -2.556 -6.479 1.00 0.00 N ATOM 0 H ASN A 8 -1.757 -4.351 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.567 -2.033 -3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.836 -4.769 -4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.271 -3.895 -4.407 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.416 -2.024 -7.348 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.229 -2.763 -5.965 1.00 0.00 H new ATOM 93 N LEU A 9 -4.701 -2.756 -1.548 1.00 0.00 N ATOM 94 CA LEU A 9 -5.271 -3.106 -0.246 1.00 0.00 C ATOM 95 C LEU A 9 -6.495 -4.012 -0.405 1.00 0.00 C ATOM 96 O LEU A 9 -7.524 -3.809 0.236 1.00 0.00 O ATOM 97 CB LEU A 9 -5.656 -1.842 0.541 1.00 0.00 C ATOM 98 CG LEU A 9 -4.494 -1.055 1.167 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.600 -1.975 1.985 1.00 0.00 C ATOM 100 CD2 LEU A 9 -3.685 -0.322 0.104 1.00 0.00 C ATOM 0 H LEU A 9 -4.922 -1.810 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.507 -3.649 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.202 -1.175 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.344 -2.129 1.336 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.921 -0.307 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.784 -1.398 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.184 -2.435 2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.191 -2.753 1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.871 0.225 0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.274 -1.043 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.331 0.378 -0.427 1.00 0.00 H new ATOM 112 N LEU A 10 -6.370 -5.013 -1.261 1.00 0.00 N ATOM 113 CA LEU A 10 -7.448 -5.958 -1.515 1.00 0.00 C ATOM 114 C LEU A 10 -7.061 -7.339 -1.008 1.00 0.00 C ATOM 115 O LEU A 10 -7.119 -8.321 -1.745 1.00 0.00 O ATOM 116 CB LEU A 10 -7.779 -6.023 -3.015 1.00 0.00 C ATOM 117 CG LEU A 10 -8.590 -4.848 -3.579 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.815 -4.575 -2.720 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.731 -3.598 -3.706 1.00 0.00 C ATOM 0 H LEU A 10 -5.522 -5.194 -1.798 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.335 -5.615 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.843 -6.092 -3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.331 -6.943 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.928 -5.125 -4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.374 -3.738 -3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.449 -5.461 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.501 -4.330 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.332 -2.783 -4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.349 -3.318 -2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.895 -3.797 -4.377 1.00 0.00 H new ATOM 131 N GLY A 11 -6.649 -7.402 0.251 1.00 0.00 N ATOM 132 CA GLY A 11 -6.240 -8.665 0.832 1.00 0.00 C ATOM 133 C GLY A 11 -4.894 -9.109 0.299 1.00 0.00 C ATOM 134 O GLY A 11 -4.708 -10.267 -0.067 1.00 0.00 O ATOM 0 H GLY A 11 -6.591 -6.601 0.880 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.190 -8.569 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.989 -9.427 0.614 1.00 0.00 H new ATOM 138 N LEU A 12 -3.959 -8.175 0.254 1.00 0.00 N ATOM 139 CA LEU A 12 -2.623 -8.443 -0.239 1.00 0.00 C ATOM 140 C LEU A 12 -1.618 -7.693 0.623 1.00 0.00 C ATOM 141 O LEU A 12 -1.842 -6.537 0.984 1.00 0.00 O ATOM 142 CB LEU A 12 -2.519 -8.014 -1.716 1.00 0.00 C ATOM 143 CG LEU A 12 -1.289 -8.510 -2.498 1.00 0.00 C ATOM 144 CD1 LEU A 12 -0.060 -7.665 -2.194 1.00 0.00 C ATOM 145 CD2 LEU A 12 -1.017 -9.977 -2.198 1.00 0.00 C ATOM 0 H LEU A 12 -4.106 -7.213 0.558 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.406 -9.510 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.413 -8.360 -2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.530 -6.925 -1.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.509 -8.408 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.790 -8.042 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.253 -6.629 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.163 -7.718 -1.128 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.144 -10.308 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.830 -10.102 -1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.882 -10.574 -2.487 1.00 0.00 H new ATOM 157 N THR A 13 -0.527 -8.354 0.959 1.00 0.00 N ATOM 158 CA THR A 13 0.500 -7.751 1.782 1.00 0.00 C ATOM 159 C THR A 13 1.880 -8.090 1.234 1.00 0.00 C ATOM 160 O THR A 13 2.131 -9.217 0.804 1.00 0.00 O ATOM 161 CB THR A 13 0.380 -8.201 3.256 1.00 0.00 C ATOM 162 OG1 THR A 13 1.470 -7.686 4.032 1.00 0.00 O ATOM 163 CG2 THR A 13 0.337 -9.718 3.368 1.00 0.00 C ATOM 0 H THR A 13 -0.330 -9.313 0.673 1.00 0.00 H new ATOM 0 HA THR A 13 0.362 -6.670 1.753 1.00 0.00 H new ATOM 0 HB THR A 13 -0.555 -7.801 3.647 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.377 -7.979 4.962 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.252 -10.003 4.417 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.523 -10.099 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.251 -10.140 2.950 1.00 0.00 H new ATOM 171 N CYS A 14 2.755 -7.102 1.233 1.00 0.00 N ATOM 172 CA CYS A 14 4.106 -7.267 0.728 1.00 0.00 C ATOM 173 C CYS A 14 5.085 -7.590 1.856 1.00 0.00 C ATOM 174 O CYS A 14 4.729 -8.266 2.827 1.00 0.00 O ATOM 175 CB CYS A 14 4.527 -5.994 -0.007 1.00 0.00 C ATOM 176 SG CYS A 14 3.796 -4.479 0.698 1.00 0.00 S ATOM 0 H CYS A 14 2.551 -6.165 1.581 1.00 0.00 H new ATOM 0 HA CYS A 14 4.123 -8.108 0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.614 -5.911 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.238 -6.075 -1.055 1.00 0.00 H new ATOM 181 N ASP A 15 6.314 -7.113 1.708 1.00 0.00 N ATOM 182 CA ASP A 15 7.375 -7.339 2.679 1.00 0.00 C ATOM 183 C ASP A 15 7.015 -6.763 4.040 1.00 0.00 C ATOM 184 O ASP A 15 6.420 -5.687 4.140 1.00 0.00 O ATOM 185 CB ASP A 15 8.681 -6.705 2.192 1.00 0.00 C ATOM 186 CG ASP A 15 8.934 -6.943 0.714 1.00 0.00 C ATOM 187 OD1 ASP A 15 8.158 -6.406 -0.114 1.00 0.00 O ATOM 188 OD2 ASP A 15 9.892 -7.668 0.383 1.00 0.00 O ATOM 0 H ASP A 15 6.604 -6.555 0.905 1.00 0.00 H new ATOM 0 HA ASP A 15 7.503 -8.417 2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.652 -5.632 2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.513 -7.109 2.768 1.00 0.00 H new ATOM 193 N ALA A 16 7.389 -7.485 5.089 1.00 0.00 N ATOM 194 CA ALA A 16 7.122 -7.055 6.452 1.00 0.00 C ATOM 195 C ALA A 16 7.862 -5.758 6.756 1.00 0.00 C ATOM 196 O ALA A 16 9.066 -5.654 6.532 1.00 0.00 O ATOM 197 CB ALA A 16 7.523 -8.142 7.437 1.00 0.00 C ATOM 0 H ALA A 16 7.881 -8.376 5.019 1.00 0.00 H new ATOM 0 HA ALA A 16 6.052 -6.872 6.555 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.317 -7.806 8.453 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.952 -9.048 7.232 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.587 -8.353 7.333 1.00 0.00 H new ATOM 203 N GLY A 17 7.131 -4.770 7.246 1.00 0.00 N ATOM 204 CA GLY A 17 7.728 -3.486 7.551 1.00 0.00 C ATOM 205 C GLY A 17 7.399 -2.462 6.487 1.00 0.00 C ATOM 206 O GLY A 17 7.114 -1.304 6.789 1.00 0.00 O ATOM 0 H GLY A 17 6.131 -4.834 7.439 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.369 -3.136 8.519 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.809 -3.595 7.632 1.00 0.00 H new ATOM 210 N CYS A 18 7.409 -2.904 5.240 1.00 0.00 N ATOM 211 CA CYS A 18 7.094 -2.037 4.117 1.00 0.00 C ATOM 212 C CYS A 18 5.592 -2.063 3.878 1.00 0.00 C ATOM 213 O CYS A 18 5.107 -2.703 2.947 1.00 0.00 O ATOM 214 CB CYS A 18 7.831 -2.497 2.862 1.00 0.00 C ATOM 215 SG CYS A 18 9.527 -3.093 3.170 1.00 0.00 S ATOM 0 H CYS A 18 7.633 -3.864 4.979 1.00 0.00 H new ATOM 0 HA CYS A 18 7.414 -1.021 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.258 -3.294 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.871 -1.670 2.154 1.00 0.00 H new ATOM 220 N PHE A 19 4.866 -1.390 4.758 1.00 0.00 N ATOM 221 CA PHE A 19 3.410 -1.345 4.697 1.00 0.00 C ATOM 222 C PHE A 19 2.900 -0.901 3.329 1.00 0.00 C ATOM 223 O PHE A 19 3.460 -0.002 2.692 1.00 0.00 O ATOM 224 CB PHE A 19 2.847 -0.445 5.810 1.00 0.00 C ATOM 225 CG PHE A 19 3.292 0.995 5.756 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.624 1.918 4.962 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.360 1.430 6.524 1.00 0.00 C ATOM 228 CE1 PHE A 19 3.020 3.241 4.930 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.758 2.753 6.498 1.00 0.00 C ATOM 230 CZ PHE A 19 4.088 3.660 5.699 1.00 0.00 C ATOM 0 H PHE A 19 5.266 -0.861 5.533 1.00 0.00 H new ATOM 0 HA PHE A 19 3.051 -2.362 4.855 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.758 -0.474 5.764 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.136 -0.862 6.774 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.785 1.598 4.362 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.888 0.726 7.151 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.495 3.947 4.304 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.592 3.078 7.102 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.399 4.694 5.676 1.00 0.00 H new ATOM 240 N CYS A 20 1.832 -1.552 2.891 1.00 0.00 N ATOM 241 CA CYS A 20 1.208 -1.258 1.613 1.00 0.00 C ATOM 242 C CYS A 20 0.469 0.073 1.697 1.00 0.00 C ATOM 243 O CYS A 20 -0.687 0.131 2.114 1.00 0.00 O ATOM 244 CB CYS A 20 0.245 -2.390 1.242 1.00 0.00 C ATOM 245 SG CYS A 20 -0.599 -2.185 -0.360 1.00 0.00 S ATOM 0 H CYS A 20 1.375 -2.299 3.414 1.00 0.00 H new ATOM 0 HA CYS A 20 1.972 -1.182 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.799 -3.328 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.509 -2.477 2.025 1.00 0.00 H new ATOM 250 N ARG A 21 1.154 1.143 1.326 1.00 0.00 N ATOM 251 CA ARG A 21 0.571 2.472 1.376 1.00 0.00 C ATOM 252 C ARG A 21 -0.356 2.699 0.192 1.00 0.00 C ATOM 253 O ARG A 21 0.028 2.467 -0.954 1.00 0.00 O ATOM 254 CB ARG A 21 1.669 3.535 1.361 1.00 0.00 C ATOM 255 CG ARG A 21 1.169 4.928 1.704 1.00 0.00 C ATOM 256 CD ARG A 21 1.891 5.996 0.894 1.00 0.00 C ATOM 257 NE ARG A 21 1.221 6.253 -0.385 1.00 0.00 N ATOM 258 CZ ARG A 21 1.728 6.997 -1.370 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.958 7.491 -1.271 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.003 7.238 -2.457 1.00 0.00 N ATOM 0 H ARG A 21 2.116 1.116 0.987 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.002 2.551 2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.447 3.252 2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.130 3.556 0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.097 4.988 1.514 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.315 5.116 2.768 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.940 6.919 1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.918 5.681 0.710 1.00 0.00 H new ATOM 0 HE ARG A 21 0.303 5.834 -0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.518 7.302 -0.440 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.342 8.059 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.061 6.855 -2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.388 7.806 -3.211 1.00 0.00 H new ATOM 274 N PRO A 22 -1.575 3.188 0.443 1.00 0.00 N ATOM 275 CA PRO A 22 -2.529 3.475 -0.620 1.00 0.00 C ATOM 276 C PRO A 22 -2.086 4.686 -1.422 1.00 0.00 C ATOM 277 O PRO A 22 -1.287 5.493 -0.940 1.00 0.00 O ATOM 278 CB PRO A 22 -3.835 3.764 0.114 1.00 0.00 C ATOM 279 CG PRO A 22 -3.430 4.187 1.487 1.00 0.00 C ATOM 280 CD PRO A 22 -2.101 3.532 1.774 1.00 0.00 C ATOM 0 HA PRO A 22 -2.623 2.653 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.403 4.548 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.472 2.880 0.147 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.347 5.272 1.548 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.177 3.883 2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.430 4.207 2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.220 2.645 2.397 1.00 0.00 H new ATOM 288 N ASP A 23 -2.581 4.802 -2.641 1.00 0.00 N ATOM 289 CA ASP A 23 -2.211 5.916 -3.508 1.00 0.00 C ATOM 290 C ASP A 23 -2.556 7.244 -2.842 1.00 0.00 C ATOM 291 O ASP A 23 -1.698 8.113 -2.681 1.00 0.00 O ATOM 292 CB ASP A 23 -2.926 5.807 -4.850 1.00 0.00 C ATOM 293 CG ASP A 23 -2.351 6.747 -5.891 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.291 7.356 -5.625 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.949 6.859 -6.980 1.00 0.00 O ATOM 0 H ASP A 23 -3.239 4.142 -3.056 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.135 5.875 -3.679 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.857 4.782 -5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.985 6.026 -4.713 1.00 0.00 H new ATOM 300 N GLY A 24 -3.804 7.381 -2.427 1.00 0.00 N ATOM 301 CA GLY A 24 -4.229 8.591 -1.766 1.00 0.00 C ATOM 302 C GLY A 24 -5.492 8.384 -0.963 1.00 0.00 C ATOM 303 O GLY A 24 -5.689 7.329 -0.359 1.00 0.00 O ATOM 0 H GLY A 24 -4.530 6.674 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.435 8.943 -1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.396 9.371 -2.509 1.00 0.00 H new ATOM 307 N VAL A 25 -6.350 9.389 -0.958 1.00 0.00 N ATOM 308 CA VAL A 25 -7.601 9.321 -0.224 1.00 0.00 C ATOM 309 C VAL A 25 -8.670 8.569 -1.008 1.00 0.00 C ATOM 310 O VAL A 25 -8.923 8.860 -2.177 1.00 0.00 O ATOM 311 CB VAL A 25 -8.119 10.728 0.153 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.223 11.359 1.208 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.210 11.629 -1.072 1.00 0.00 C ATOM 0 H VAL A 25 -6.202 10.266 -1.457 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.394 8.772 0.695 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.122 10.616 0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.602 12.349 1.462 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.215 10.733 2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.209 11.447 0.818 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.577 12.611 -0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.223 11.732 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.895 11.190 -1.797 1.00 0.00 H new ATOM 323 N GLY A 26 -9.291 7.604 -0.346 1.00 0.00 N ATOM 324 CA GLY A 26 -10.339 6.811 -0.963 1.00 0.00 C ATOM 325 C GLY A 26 -9.847 5.960 -2.119 1.00 0.00 C ATOM 326 O GLY A 26 -10.582 5.715 -3.073 1.00 0.00 O ATOM 0 H GLY A 26 -9.085 7.352 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.786 6.163 -0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.126 7.476 -1.320 1.00 0.00 H new ATOM 330 N ILE A 27 -8.608 5.492 -2.033 1.00 0.00 N ATOM 331 CA ILE A 27 -8.048 4.654 -3.081 1.00 0.00 C ATOM 332 C ILE A 27 -7.562 3.338 -2.493 1.00 0.00 C ATOM 333 O ILE A 27 -6.918 3.311 -1.446 1.00 0.00 O ATOM 334 CB ILE A 27 -6.883 5.346 -3.821 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.278 6.772 -4.228 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.480 4.537 -5.048 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.183 7.537 -4.940 1.00 0.00 C ATOM 0 H ILE A 27 -7.977 5.678 -1.253 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.842 4.470 -3.805 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.029 5.403 -3.146 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.153 6.724 -4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.572 7.325 -3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.658 5.037 -5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.163 3.541 -4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.331 4.453 -5.724 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.542 8.535 -5.194 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.313 7.619 -4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.904 7.009 -5.852 1.00 0.00 H new ATOM 349 N VAL A 28 -7.892 2.254 -3.170 1.00 0.00 N ATOM 350 CA VAL A 28 -7.516 0.914 -2.729 1.00 0.00 C ATOM 351 C VAL A 28 -6.152 0.511 -3.279 1.00 0.00 C ATOM 352 O VAL A 28 -5.440 -0.290 -2.678 1.00 0.00 O ATOM 353 CB VAL A 28 -8.568 -0.131 -3.154 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.882 0.114 -2.431 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.773 -0.106 -4.663 1.00 0.00 C ATOM 0 H VAL A 28 -8.426 2.272 -4.039 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.464 0.942 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.201 -1.119 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.613 -0.632 -2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.724 0.041 -1.355 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.252 1.109 -2.676 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.519 -0.851 -4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.116 0.883 -4.967 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.831 -0.332 -5.162 1.00 0.00 H new ATOM 365 N ALA A 29 -5.798 1.073 -4.423 1.00 0.00 N ATOM 366 CA ALA A 29 -4.520 0.785 -5.051 1.00 0.00 C ATOM 367 C ALA A 29 -3.441 1.675 -4.457 1.00 0.00 C ATOM 368 O ALA A 29 -3.731 2.787 -4.018 1.00 0.00 O ATOM 369 CB ALA A 29 -4.609 0.984 -6.556 1.00 0.00 C ATOM 0 H ALA A 29 -6.381 1.734 -4.937 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.260 -0.256 -4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.643 0.764 -7.010 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.364 0.314 -6.968 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.884 2.017 -6.771 1.00 0.00 H new ATOM 375 N GLY A 30 -2.213 1.189 -4.433 1.00 0.00 N ATOM 376 CA GLY A 30 -1.124 1.966 -3.886 1.00 0.00 C ATOM 377 C GLY A 30 0.225 1.334 -4.154 1.00 0.00 C ATOM 378 O GLY A 30 0.408 0.640 -5.156 1.00 0.00 O ATOM 0 H GLY A 30 -1.950 0.268 -4.783 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.145 2.968 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.264 2.076 -2.811 1.00 0.00 H new ATOM 382 N VAL A 31 1.170 1.571 -3.261 1.00 0.00 N ATOM 383 CA VAL A 31 2.506 1.025 -3.400 1.00 0.00 C ATOM 384 C VAL A 31 3.167 0.854 -2.032 1.00 0.00 C ATOM 385 O VAL A 31 3.060 1.725 -1.166 1.00 0.00 O ATOM 386 CB VAL A 31 3.383 1.924 -4.312 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.522 3.327 -3.739 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.751 1.299 -4.546 1.00 0.00 C ATOM 0 H VAL A 31 1.034 2.142 -2.427 1.00 0.00 H new ATOM 0 HA VAL A 31 2.418 0.045 -3.868 1.00 0.00 H new ATOM 0 HB VAL A 31 2.878 2.005 -5.275 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.142 3.931 -4.402 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.536 3.783 -3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.988 3.274 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.344 1.951 -5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.260 1.170 -3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.630 0.328 -5.027 1.00 0.00 H new ATOM 398 N CYS A 32 3.849 -0.268 -1.844 1.00 0.00 N ATOM 399 CA CYS A 32 4.539 -0.539 -0.588 1.00 0.00 C ATOM 400 C CYS A 32 5.727 0.403 -0.450 1.00 0.00 C ATOM 401 O CYS A 32 6.409 0.696 -1.437 1.00 0.00 O ATOM 402 CB CYS A 32 5.011 -1.992 -0.539 1.00 0.00 C ATOM 403 SG CYS A 32 3.696 -3.203 -0.876 1.00 0.00 S ATOM 0 H CYS A 32 3.940 -1.005 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 32 3.849 -0.375 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.813 -2.129 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.434 -2.194 0.445 1.00 0.00 H new ATOM 408 N VAL A 33 5.959 0.887 0.760 1.00 0.00 N ATOM 409 CA VAL A 33 7.058 1.810 1.017 1.00 0.00 C ATOM 410 C VAL A 33 8.420 1.131 0.881 1.00 0.00 C ATOM 411 O VAL A 33 8.474 -0.051 0.481 1.00 0.00 O ATOM 412 CB VAL A 33 6.939 2.454 2.414 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.693 3.318 2.492 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.923 1.393 3.504 1.00 0.00 C ATOM 415 OXT VAL A 33 9.439 1.797 1.144 1.00 0.00 O ATOM 0 H VAL A 33 5.401 0.657 1.582 1.00 0.00 H new ATOM 0 HA VAL A 33 6.986 2.591 0.260 1.00 0.00 H new ATOM 0 HB VAL A 33 7.812 3.086 2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.622 3.766 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.749 4.106 1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.812 2.703 2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.838 1.874 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.073 0.728 3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.847 0.816 3.463 1.00 0.00 H new