USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 GLY N :NH3+ 170:sc= 1.13 (180deg=-0.0491) USER MOD Set 1.2: A 19 SER OG : rot -3:sc= 1.02 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.948 K(o=-0.95,f=-0.11) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0868 (180deg=-0.415) USER MOD Single : A 16 MET CE :methyl -162:sc= -0.135 (180deg=-0.557) USER MOD Single : A 18 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-4!) USER MOD Single : A 32 GLN : amide:sc= -0.162 K(o=-0.16,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.845 -10.028 -0.295 1.00 0.00 N ATOM 2 CA GLY A 1 -6.088 -9.704 -1.529 1.00 0.00 C ATOM 3 C GLY A 1 -6.392 -8.310 -2.038 1.00 0.00 C ATOM 4 O GLY A 1 -5.546 -7.424 -1.973 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.739 -11.040 -0.078 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.476 -9.464 0.497 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.851 -9.808 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.020 -9.792 -1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.330 -10.432 -2.303 1.00 0.00 H new ATOM 10 N LEU A 2 -7.600 -8.114 -2.549 1.00 0.00 N ATOM 11 CA LEU A 2 -8.008 -6.815 -3.068 1.00 0.00 C ATOM 12 C LEU A 2 -9.216 -6.287 -2.305 1.00 0.00 C ATOM 13 O LEU A 2 -10.058 -7.071 -1.864 1.00 0.00 O ATOM 14 CB LEU A 2 -8.359 -6.897 -4.561 1.00 0.00 C ATOM 15 CG LEU A 2 -7.183 -7.050 -5.532 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.599 -8.453 -5.485 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.625 -6.702 -6.945 1.00 0.00 C ATOM 0 H LEU A 2 -8.315 -8.838 -2.615 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.166 -6.136 -2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.034 -7.740 -4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.910 -5.997 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.399 -6.358 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.768 -8.525 -6.186 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.243 -8.665 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.367 -9.176 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.783 -6.814 -7.628 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.430 -7.371 -7.250 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.980 -5.672 -6.972 1.00 0.00 H new ATOM 29 N ILE A 3 -9.284 -4.964 -2.155 1.00 0.00 N ATOM 30 CA ILE A 3 -10.433 -4.293 -1.535 1.00 0.00 C ATOM 31 C ILE A 3 -10.496 -4.560 -0.032 1.00 0.00 C ATOM 32 O ILE A 3 -10.848 -5.658 0.406 1.00 0.00 O ATOM 33 CB ILE A 3 -11.767 -4.714 -2.197 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.783 -4.295 -3.669 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.954 -4.111 -1.453 1.00 0.00 C ATOM 36 CD1 ILE A 3 -13.007 -4.768 -4.427 1.00 0.00 C ATOM 0 H ILE A 3 -8.548 -4.326 -2.458 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.290 -3.224 -1.693 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.851 -5.799 -2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.728 -3.208 -3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.891 -4.686 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.881 -4.420 -1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.950 -4.458 -0.420 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.881 -3.024 -1.471 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.946 -4.432 -5.462 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.053 -5.857 -4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.904 -4.356 -3.964 1.00 0.00 H new ATOM 48 N GLU A 4 -10.156 -3.546 0.757 1.00 0.00 N ATOM 49 CA GLU A 4 -10.164 -3.678 2.206 1.00 0.00 C ATOM 50 C GLU A 4 -10.158 -2.303 2.871 1.00 0.00 C ATOM 51 O GLU A 4 -10.799 -2.097 3.898 1.00 0.00 O ATOM 52 CB GLU A 4 -8.954 -4.491 2.668 1.00 0.00 C ATOM 53 CG GLU A 4 -9.261 -5.482 3.785 1.00 0.00 C ATOM 54 CD GLU A 4 -9.847 -4.828 5.018 1.00 0.00 C ATOM 55 OE1 GLU A 4 -9.070 -4.278 5.828 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.087 -4.859 5.181 1.00 0.00 O ATOM 0 H GLU A 4 -9.873 -2.627 0.417 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.074 -4.200 2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.548 -5.035 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.177 -3.806 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.958 -6.233 3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.345 -6.005 4.060 1.00 0.00 H new ATOM 63 N SER A 5 -9.437 -1.362 2.281 1.00 0.00 N ATOM 64 CA SER A 5 -9.365 -0.016 2.832 1.00 0.00 C ATOM 65 C SER A 5 -10.075 0.963 1.907 1.00 0.00 C ATOM 66 O SER A 5 -9.431 1.709 1.164 1.00 0.00 O ATOM 67 CB SER A 5 -7.906 0.407 3.045 1.00 0.00 C ATOM 68 OG SER A 5 -7.821 1.613 3.791 1.00 0.00 O ATOM 0 H SER A 5 -8.897 -1.503 1.427 1.00 0.00 H new ATOM 0 HA SER A 5 -9.863 -0.010 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.368 -0.385 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.419 0.540 2.079 1.00 0.00 H new ATOM 0 HG SER A 5 -6.880 1.857 3.912 1.00 0.00 H new ATOM 74 N ILE A 6 -11.409 0.955 1.968 1.00 0.00 N ATOM 75 CA ILE A 6 -12.237 1.753 1.067 1.00 0.00 C ATOM 76 C ILE A 6 -11.926 1.363 -0.373 1.00 0.00 C ATOM 77 O ILE A 6 -11.131 2.023 -1.051 1.00 0.00 O ATOM 78 CB ILE A 6 -12.014 3.271 1.257 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.193 3.660 2.729 1.00 0.00 C ATOM 80 CG2 ILE A 6 -12.981 4.060 0.382 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.006 5.138 2.997 1.00 0.00 C ATOM 0 H ILE A 6 -11.940 0.399 2.638 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.282 1.548 1.301 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.994 3.511 0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.190 3.365 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.481 3.098 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.813 5.127 0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.816 3.804 -0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.006 3.813 0.659 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.148 5.336 4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.000 5.436 2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.736 5.707 2.421 1.00 0.00 H new ATOM 93 N ALA A 7 -12.546 0.271 -0.822 1.00 0.00 N ATOM 94 CA ALA A 7 -12.198 -0.343 -2.098 1.00 0.00 C ATOM 95 C ALA A 7 -10.739 -0.790 -2.049 1.00 0.00 C ATOM 96 O ALA A 7 -10.201 -1.035 -0.962 1.00 0.00 O ATOM 97 CB ALA A 7 -12.463 0.621 -3.247 1.00 0.00 C ATOM 0 H ALA A 7 -13.293 -0.205 -0.317 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.823 -1.219 -2.274 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.197 0.144 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.519 0.889 -3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.862 1.521 -3.113 1.00 0.00 H new ATOM 103 N CYS A 8 -10.094 -0.943 -3.190 1.00 0.00 N ATOM 104 CA CYS A 8 -8.673 -1.226 -3.178 1.00 0.00 C ATOM 105 C CYS A 8 -7.878 0.038 -3.472 1.00 0.00 C ATOM 106 O CYS A 8 -8.256 0.847 -4.321 1.00 0.00 O ATOM 107 CB CYS A 8 -8.312 -2.331 -4.172 1.00 0.00 C ATOM 108 SG CYS A 8 -8.583 -1.915 -5.923 1.00 0.00 S ATOM 0 H CYS A 8 -10.519 -0.878 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.413 -1.581 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.263 -2.592 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.896 -3.219 -3.931 1.00 0.00 H new ATOM 113 N ILE A 9 -6.794 0.211 -2.740 1.00 0.00 N ATOM 114 CA ILE A 9 -5.910 1.350 -2.911 1.00 0.00 C ATOM 115 C ILE A 9 -5.007 1.125 -4.118 1.00 0.00 C ATOM 116 O ILE A 9 -4.616 -0.006 -4.403 1.00 0.00 O ATOM 117 CB ILE A 9 -5.057 1.570 -1.640 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.965 1.721 -0.412 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.163 2.792 -1.797 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.222 2.073 0.860 1.00 0.00 C ATOM 0 H ILE A 9 -6.500 -0.436 -2.008 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.514 2.242 -3.078 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.418 0.698 -1.497 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.707 2.494 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.509 0.789 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.571 2.929 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.497 2.649 -2.648 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.780 3.675 -1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.931 2.162 1.683 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.499 1.290 1.088 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.700 3.021 0.726 1.00 0.00 H new ATOM 132 N GLN A 10 -4.699 2.194 -4.831 1.00 0.00 N ATOM 133 CA GLN A 10 -3.915 2.103 -6.050 1.00 0.00 C ATOM 134 C GLN A 10 -2.418 2.071 -5.758 1.00 0.00 C ATOM 135 O GLN A 10 -1.969 2.445 -4.672 1.00 0.00 O ATOM 136 CB GLN A 10 -4.250 3.272 -6.973 1.00 0.00 C ATOM 137 CG GLN A 10 -5.654 3.206 -7.554 1.00 0.00 C ATOM 138 CD GLN A 10 -5.878 1.985 -8.434 1.00 0.00 C ATOM 139 OE1 GLN A 10 -6.993 1.469 -8.517 1.00 0.00 O ATOM 140 NE2 GLN A 10 -4.834 1.522 -9.110 1.00 0.00 N ATOM 0 H GLN A 10 -4.983 3.142 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.173 1.166 -6.544 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.138 4.204 -6.420 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.529 3.298 -7.790 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.378 3.197 -6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.842 4.107 -8.138 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.925 1.975 -9.017 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.941 0.714 -9.723 1.00 0.00 H new ATOM 149 N LYS A 11 -1.665 1.607 -6.748 1.00 0.00 N ATOM 150 CA LYS A 11 -0.214 1.503 -6.662 1.00 0.00 C ATOM 151 C LYS A 11 0.433 2.854 -6.364 1.00 0.00 C ATOM 152 O LYS A 11 0.124 3.853 -7.013 1.00 0.00 O ATOM 153 CB LYS A 11 0.322 0.958 -7.986 1.00 0.00 C ATOM 154 CG LYS A 11 1.834 0.820 -8.035 1.00 0.00 C ATOM 155 CD LYS A 11 2.310 0.401 -9.417 1.00 0.00 C ATOM 156 CE LYS A 11 2.106 1.504 -10.445 1.00 0.00 C ATOM 157 NZ LYS A 11 2.845 2.746 -10.086 1.00 0.00 N ATOM 0 H LYS A 11 -2.047 1.290 -7.639 1.00 0.00 H new ATOM 0 HA LYS A 11 0.035 0.829 -5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.127 -0.017 -8.173 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.002 1.616 -8.793 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.296 1.769 -7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.157 0.084 -7.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.367 0.137 -9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.771 -0.493 -9.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.438 1.154 -11.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.043 1.727 -10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.907 3.366 -10.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.342 3.241 -9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.803 2.500 -9.766 1.00 0.00 H new ATOM 171 N GLY A 12 1.336 2.873 -5.392 1.00 0.00 N ATOM 172 CA GLY A 12 2.054 4.091 -5.067 1.00 0.00 C ATOM 173 C GLY A 12 1.506 4.802 -3.845 1.00 0.00 C ATOM 174 O GLY A 12 2.154 5.697 -3.302 1.00 0.00 O ATOM 0 H GLY A 12 1.585 2.065 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.104 3.852 -4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.014 4.767 -5.921 1.00 0.00 H new ATOM 178 N LEU A 13 0.323 4.404 -3.401 1.00 0.00 N ATOM 179 CA LEU A 13 -0.329 5.073 -2.286 1.00 0.00 C ATOM 180 C LEU A 13 -0.121 4.295 -0.985 1.00 0.00 C ATOM 181 O LEU A 13 0.127 3.086 -1.010 1.00 0.00 O ATOM 182 CB LEU A 13 -1.829 5.242 -2.563 1.00 0.00 C ATOM 183 CG LEU A 13 -2.215 6.262 -3.649 1.00 0.00 C ATOM 184 CD1 LEU A 13 -1.514 7.592 -3.420 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.928 5.738 -5.050 1.00 0.00 C ATOM 0 H LEU A 13 -0.203 3.624 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 13 0.123 6.059 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.235 4.271 -2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.317 5.532 -1.633 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.291 6.420 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.804 8.295 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.801 7.992 -2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.434 7.444 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.215 6.489 -5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.864 5.523 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.499 4.826 -5.221 1.00 0.00 H new ATOM 197 N PRO A 14 -0.199 4.994 0.169 1.00 0.00 N ATOM 198 CA PRO A 14 -0.024 4.381 1.496 1.00 0.00 C ATOM 199 C PRO A 14 -1.032 3.273 1.791 1.00 0.00 C ATOM 200 O PRO A 14 -2.215 3.376 1.455 1.00 0.00 O ATOM 201 CB PRO A 14 -0.238 5.547 2.468 1.00 0.00 C ATOM 202 CG PRO A 14 0.020 6.771 1.667 1.00 0.00 C ATOM 203 CD PRO A 14 -0.434 6.447 0.273 1.00 0.00 C ATOM 0 HA PRO A 14 0.952 3.902 1.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.251 5.545 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.441 5.482 3.318 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.527 7.624 2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.078 7.034 1.683 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.485 6.696 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.134 7.001 -0.474 1.00 0.00 H new ATOM 211 N CYS A 15 -0.544 2.223 2.434 1.00 0.00 N ATOM 212 CA CYS A 15 -1.369 1.100 2.859 1.00 0.00 C ATOM 213 C CYS A 15 -0.804 0.526 4.154 1.00 0.00 C ATOM 214 O CYS A 15 0.345 0.794 4.498 1.00 0.00 O ATOM 215 CB CYS A 15 -1.409 0.032 1.762 1.00 0.00 C ATOM 216 SG CYS A 15 0.214 -0.353 1.027 1.00 0.00 S ATOM 0 H CYS A 15 0.442 2.125 2.678 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.389 1.439 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.832 -0.883 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.082 0.365 0.972 1.00 0.00 H new ATOM 221 N MET A 16 -1.606 -0.231 4.890 1.00 0.00 N ATOM 222 CA MET A 16 -1.138 -0.815 6.145 1.00 0.00 C ATOM 223 C MET A 16 -1.207 -2.337 6.105 1.00 0.00 C ATOM 224 O MET A 16 -0.637 -3.013 6.959 1.00 0.00 O ATOM 225 CB MET A 16 -1.944 -0.284 7.339 1.00 0.00 C ATOM 226 CG MET A 16 -1.864 1.229 7.524 1.00 0.00 C ATOM 227 SD MET A 16 -2.725 1.797 9.007 1.00 0.00 S ATOM 228 CE MET A 16 -4.393 1.223 8.683 1.00 0.00 C ATOM 0 H MET A 16 -2.571 -0.455 4.647 1.00 0.00 H new ATOM 0 HA MET A 16 -0.097 -0.519 6.271 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.989 -0.569 7.213 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.588 -0.769 8.248 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.818 1.529 7.579 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.291 1.721 6.650 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.093 1.757 9.326 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.645 1.409 7.639 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.456 0.154 8.887 1.00 0.00 H new ATOM 238 N GLU A 17 -1.906 -2.872 5.116 1.00 0.00 N ATOM 239 CA GLU A 17 -2.019 -4.309 4.948 1.00 0.00 C ATOM 240 C GLU A 17 -2.096 -4.648 3.460 1.00 0.00 C ATOM 241 O GLU A 17 -2.498 -3.807 2.656 1.00 0.00 O ATOM 242 CB GLU A 17 -3.250 -4.829 5.715 1.00 0.00 C ATOM 243 CG GLU A 17 -3.458 -6.336 5.641 1.00 0.00 C ATOM 244 CD GLU A 17 -2.226 -7.124 6.038 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.995 -7.310 7.249 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.488 -7.578 5.135 1.00 0.00 O ATOM 0 H GLU A 17 -2.406 -2.327 4.414 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.138 -4.801 5.359 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.157 -4.540 6.762 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.139 -4.334 5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.286 -6.615 6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.745 -6.608 4.625 1.00 0.00 H new ATOM 253 N HIS A 18 -1.685 -5.851 3.092 1.00 0.00 N ATOM 254 CA HIS A 18 -1.592 -6.241 1.684 1.00 0.00 C ATOM 255 C HIS A 18 -2.913 -6.045 0.941 1.00 0.00 C ATOM 256 O HIS A 18 -2.941 -5.434 -0.133 1.00 0.00 O ATOM 257 CB HIS A 18 -1.127 -7.696 1.562 1.00 0.00 C ATOM 258 CG HIS A 18 0.347 -7.872 1.765 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.207 -8.236 0.753 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.113 -7.710 2.866 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.440 -8.282 1.225 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.412 -7.968 2.503 1.00 0.00 N ATOM 0 H HIS A 18 -1.408 -6.581 3.748 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.856 -5.587 1.217 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.661 -8.302 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.398 -8.074 0.576 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.767 -7.429 3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.323 -8.535 0.657 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.222 -7.924 3.122 1.00 0.00 H new ATOM 271 N SER A 19 -3.999 -6.520 1.540 1.00 0.00 N ATOM 272 CA SER A 19 -5.314 -6.508 0.902 1.00 0.00 C ATOM 273 C SER A 19 -5.834 -5.093 0.633 1.00 0.00 C ATOM 274 O SER A 19 -6.806 -4.921 -0.106 1.00 0.00 O ATOM 275 CB SER A 19 -6.315 -7.287 1.750 1.00 0.00 C ATOM 276 OG SER A 19 -5.912 -8.640 1.890 1.00 0.00 O ATOM 0 H SER A 19 -3.995 -6.923 2.477 1.00 0.00 H new ATOM 0 HA SER A 19 -5.200 -6.990 -0.069 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.402 -6.825 2.734 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.301 -7.243 1.289 1.00 0.00 H new ATOM 0 HG SER A 19 -5.098 -8.795 1.367 1.00 0.00 H new ATOM 282 N ASP A 20 -5.208 -4.089 1.242 1.00 0.00 N ATOM 283 CA ASP A 20 -5.612 -2.702 1.026 1.00 0.00 C ATOM 284 C ASP A 20 -5.504 -2.335 -0.445 1.00 0.00 C ATOM 285 O ASP A 20 -6.405 -1.719 -1.004 1.00 0.00 O ATOM 286 CB ASP A 20 -4.748 -1.722 1.829 1.00 0.00 C ATOM 287 CG ASP A 20 -4.962 -1.802 3.326 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.037 -2.265 3.759 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.061 -1.372 4.080 1.00 0.00 O ATOM 0 H ASP A 20 -4.425 -4.208 1.884 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.646 -2.624 1.362 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.698 -1.916 1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.961 -0.707 1.495 1.00 0.00 H new ATOM 294 N CYS A 21 -4.408 -2.742 -1.068 1.00 0.00 N ATOM 295 CA CYS A 21 -4.105 -2.324 -2.433 1.00 0.00 C ATOM 296 C CYS A 21 -4.680 -3.292 -3.458 1.00 0.00 C ATOM 297 O CYS A 21 -4.855 -4.477 -3.188 1.00 0.00 O ATOM 298 CB CYS A 21 -2.591 -2.205 -2.634 1.00 0.00 C ATOM 299 SG CYS A 21 -2.114 -1.661 -4.310 1.00 0.00 S ATOM 0 H CYS A 21 -3.712 -3.361 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.570 -1.350 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.191 -1.500 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.129 -3.171 -2.430 1.00 0.00 H new ATOM 304 N CYS A 22 -4.967 -2.757 -4.642 1.00 0.00 N ATOM 305 CA CYS A 22 -5.452 -3.546 -5.772 1.00 0.00 C ATOM 306 C CYS A 22 -4.409 -4.570 -6.219 1.00 0.00 C ATOM 307 O CYS A 22 -4.721 -5.514 -6.940 1.00 0.00 O ATOM 308 CB CYS A 22 -5.790 -2.626 -6.950 1.00 0.00 C ATOM 309 SG CYS A 22 -6.792 -1.162 -6.516 1.00 0.00 S ATOM 0 H CYS A 22 -4.870 -1.762 -4.846 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.347 -4.077 -5.447 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.860 -2.289 -7.408 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.325 -3.205 -7.703 1.00 0.00 H new ATOM 314 N ARG A 23 -3.162 -4.364 -5.814 1.00 0.00 N ATOM 315 CA ARG A 23 -2.092 -5.294 -6.152 1.00 0.00 C ATOM 316 C ARG A 23 -1.952 -6.386 -5.090 1.00 0.00 C ATOM 317 O ARG A 23 -1.300 -7.407 -5.317 1.00 0.00 O ATOM 318 CB ARG A 23 -0.766 -4.548 -6.324 1.00 0.00 C ATOM 319 CG ARG A 23 -0.764 -3.575 -7.495 1.00 0.00 C ATOM 320 CD ARG A 23 0.593 -2.894 -7.673 1.00 0.00 C ATOM 321 NE ARG A 23 1.677 -3.856 -7.874 1.00 0.00 N ATOM 322 CZ ARG A 23 2.126 -4.232 -9.071 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.564 -3.761 -10.177 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.135 -5.086 -9.162 1.00 0.00 N ATOM 0 H ARG A 23 -2.867 -3.565 -5.253 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.351 -5.772 -7.097 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.544 -4.001 -5.407 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.035 -5.274 -6.464 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.025 -4.108 -8.409 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.532 -2.817 -7.338 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.548 -2.218 -8.527 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.809 -2.285 -6.795 1.00 0.00 H new ATOM 0 HE ARG A 23 2.115 -4.263 -7.048 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.784 -3.107 -10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.912 -4.053 -11.090 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.568 -5.456 -8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.479 -5.374 -10.078 1.00 0.00 H new ATOM 338 N GLY A 24 -2.580 -6.172 -3.935 1.00 0.00 N ATOM 339 CA GLY A 24 -2.525 -7.145 -2.858 1.00 0.00 C ATOM 340 C GLY A 24 -1.158 -7.233 -2.202 1.00 0.00 C ATOM 341 O GLY A 24 -0.849 -8.206 -1.519 1.00 0.00 O ATOM 0 H GLY A 24 -3.128 -5.337 -3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.267 -6.885 -2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.798 -8.126 -3.248 1.00 0.00 H new ATOM 345 N VAL A 25 -0.340 -6.212 -2.398 1.00 0.00 N ATOM 346 CA VAL A 25 1.009 -6.203 -1.862 1.00 0.00 C ATOM 347 C VAL A 25 1.384 -4.821 -1.333 1.00 0.00 C ATOM 348 O VAL A 25 1.420 -3.840 -2.076 1.00 0.00 O ATOM 349 CB VAL A 25 2.031 -6.684 -2.920 1.00 0.00 C ATOM 350 CG1 VAL A 25 1.748 -6.048 -4.268 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.464 -6.405 -2.478 1.00 0.00 C ATOM 0 H VAL A 25 -0.589 -5.376 -2.927 1.00 0.00 H new ATOM 0 HA VAL A 25 1.037 -6.900 -1.025 1.00 0.00 H new ATOM 0 HB VAL A 25 1.922 -7.764 -3.020 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.478 -6.400 -4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.746 -6.323 -4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.817 -4.964 -4.180 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.156 -6.755 -3.244 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.597 -5.333 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.664 -6.927 -1.542 1.00 0.00 H new ATOM 361 N CYS A 26 1.633 -4.752 -0.034 1.00 0.00 N ATOM 362 CA CYS A 26 2.001 -3.504 0.612 1.00 0.00 C ATOM 363 C CYS A 26 3.413 -3.611 1.176 1.00 0.00 C ATOM 364 O CYS A 26 3.712 -4.543 1.924 1.00 0.00 O ATOM 365 CB CYS A 26 1.009 -3.187 1.734 1.00 0.00 C ATOM 366 SG CYS A 26 1.154 -1.505 2.410 1.00 0.00 S ATOM 0 H CYS A 26 1.586 -5.553 0.596 1.00 0.00 H new ATOM 0 HA CYS A 26 1.973 -2.699 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.004 -3.328 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.152 -3.904 2.542 1.00 0.00 H new ATOM 371 N GLU A 27 4.279 -2.675 0.806 1.00 0.00 N ATOM 372 CA GLU A 27 5.652 -2.662 1.293 1.00 0.00 C ATOM 373 C GLU A 27 6.048 -1.251 1.718 1.00 0.00 C ATOM 374 O GLU A 27 5.857 -0.295 0.965 1.00 0.00 O ATOM 375 CB GLU A 27 6.615 -3.176 0.220 1.00 0.00 C ATOM 376 CG GLU A 27 6.433 -4.650 -0.116 1.00 0.00 C ATOM 377 CD GLU A 27 7.482 -5.158 -1.081 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.579 -5.550 -0.622 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.224 -5.159 -2.303 1.00 0.00 O ATOM 0 H GLU A 27 4.053 -1.912 0.168 1.00 0.00 H new ATOM 0 HA GLU A 27 5.713 -3.324 2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.481 -2.587 -0.687 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.639 -3.014 0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.474 -5.236 0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.443 -4.802 -0.547 1.00 0.00 H new ATOM 386 N ALA A 28 6.594 -1.134 2.927 1.00 0.00 N ATOM 387 CA ALA A 28 6.974 0.158 3.500 1.00 0.00 C ATOM 388 C ALA A 28 5.763 1.068 3.646 1.00 0.00 C ATOM 389 O ALA A 28 5.874 2.291 3.554 1.00 0.00 O ATOM 390 CB ALA A 28 8.054 0.826 2.664 1.00 0.00 C ATOM 0 H ALA A 28 6.785 -1.929 3.536 1.00 0.00 H new ATOM 0 HA ALA A 28 7.380 -0.024 4.495 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.319 1.784 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.935 0.186 2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.683 0.988 1.652 1.00 0.00 H new ATOM 396 N LEU A 29 4.612 0.445 3.882 1.00 0.00 N ATOM 397 CA LEU A 29 3.334 1.145 4.004 1.00 0.00 C ATOM 398 C LEU A 29 2.964 1.862 2.709 1.00 0.00 C ATOM 399 O LEU A 29 2.245 2.863 2.722 1.00 0.00 O ATOM 400 CB LEU A 29 3.346 2.128 5.180 1.00 0.00 C ATOM 401 CG LEU A 29 3.636 1.504 6.548 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.436 2.525 7.658 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.757 0.286 6.783 1.00 0.00 C ATOM 0 H LEU A 29 4.538 -0.566 3.995 1.00 0.00 H new ATOM 0 HA LEU A 29 2.572 0.391 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.094 2.896 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.379 2.628 5.224 1.00 0.00 H new ATOM 0 HG LEU A 29 4.677 1.183 6.559 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.647 2.061 8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.112 3.366 7.504 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.406 2.880 7.644 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.980 -0.141 7.761 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.708 0.582 6.747 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.951 -0.457 6.010 1.00 0.00 H new ATOM 415 N PHE A 30 3.466 1.349 1.598 1.00 0.00 N ATOM 416 CA PHE A 30 3.087 1.825 0.277 1.00 0.00 C ATOM 417 C PHE A 30 2.867 0.636 -0.639 1.00 0.00 C ATOM 418 O PHE A 30 3.577 -0.366 -0.548 1.00 0.00 O ATOM 419 CB PHE A 30 4.171 2.719 -0.329 1.00 0.00 C ATOM 420 CG PHE A 30 4.320 4.064 0.324 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.483 5.110 -0.024 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.308 4.286 1.268 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.626 6.353 0.556 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.455 5.527 1.857 1.00 0.00 C ATOM 425 CZ PHE A 30 4.612 6.562 1.500 1.00 0.00 C ATOM 0 H PHE A 30 4.148 0.591 1.586 1.00 0.00 H new ATOM 0 HA PHE A 30 2.173 2.410 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.126 2.196 -0.273 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.950 2.867 -1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.708 4.951 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.971 3.480 1.547 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.968 7.161 0.273 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.227 5.688 2.595 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.724 7.533 1.959 1.00 0.00 H new ATOM 435 N CYS A 31 1.880 0.725 -1.506 1.00 0.00 N ATOM 436 CA CYS A 31 1.663 -0.331 -2.474 1.00 0.00 C ATOM 437 C CYS A 31 2.755 -0.273 -3.532 1.00 0.00 C ATOM 438 O CYS A 31 2.993 0.783 -4.123 1.00 0.00 O ATOM 439 CB CYS A 31 0.281 -0.222 -3.114 1.00 0.00 C ATOM 440 SG CYS A 31 -0.090 -1.578 -4.274 1.00 0.00 S ATOM 0 H CYS A 31 1.224 1.504 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 31 1.706 -1.292 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.475 -0.209 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.208 0.728 -3.643 1.00 0.00 H new ATOM 445 N GLN A 32 3.425 -1.405 -3.736 1.00 0.00 N ATOM 446 CA GLN A 32 4.596 -1.486 -4.611 1.00 0.00 C ATOM 447 C GLN A 32 4.325 -0.901 -5.999 1.00 0.00 C ATOM 448 O GLN A 32 3.511 -1.471 -6.750 1.00 0.00 O ATOM 449 CB GLN A 32 5.100 -2.937 -4.724 1.00 0.00 C ATOM 450 CG GLN A 32 4.115 -3.904 -5.348 1.00 0.00 C ATOM 451 CD GLN A 32 4.754 -5.227 -5.721 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.338 -5.882 -6.680 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.756 -5.642 -4.960 1.00 0.00 N ATOM 454 OXT GLN A 32 4.951 0.129 -6.335 1.00 0.00 O ATOM 0 H GLN A 32 3.173 -2.292 -3.301 1.00 0.00 H new ATOM 0 HA GLN A 32 5.377 -0.880 -4.151 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.017 -2.944 -5.313 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.359 -3.296 -3.728 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.297 -4.084 -4.651 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.681 -3.450 -6.239 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.071 -5.071 -4.176 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.212 -6.532 -5.159 1.00 0.00 H new TER 463 GLN A 32