USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 185 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 120:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 66.958 8.610 -19.230 1.00 0.00 N ATOM 67 CA CYS A 5 66.413 9.478 -18.140 1.00 0.00 C ATOM 68 C CYS A 5 67.223 9.290 -16.851 1.00 0.00 C ATOM 69 O CYS A 5 67.956 8.330 -16.716 1.00 0.00 O ATOM 70 CB CYS A 5 64.956 9.029 -17.935 1.00 0.00 C ATOM 71 SG CYS A 5 64.801 7.228 -18.128 1.00 0.00 S ATOM 0 HA CYS A 5 66.471 10.535 -18.400 1.00 0.00 H new ATOM 0 HB2 CYS A 5 64.617 9.323 -16.942 1.00 0.00 H new ATOM 0 HB3 CYS A 5 64.311 9.533 -18.655 1.00 0.00 H new ATOM 76 N PRO A 6 67.077 10.224 -15.942 1.00 0.00 N ATOM 77 CA PRO A 6 67.805 10.134 -14.655 1.00 0.00 C ATOM 78 C PRO A 6 67.137 9.128 -13.710 1.00 0.00 C ATOM 79 O PRO A 6 67.788 8.259 -13.161 1.00 0.00 O ATOM 80 CB PRO A 6 67.739 11.554 -14.102 1.00 0.00 C ATOM 81 CG PRO A 6 66.523 12.170 -14.727 1.00 0.00 C ATOM 82 CD PRO A 6 66.239 11.430 -16.016 1.00 0.00 C ATOM 0 HA PRO A 6 68.829 9.780 -14.771 1.00 0.00 H new ATOM 0 HB2 PRO A 6 67.662 11.549 -13.015 1.00 0.00 H new ATOM 0 HB3 PRO A 6 68.638 12.116 -14.355 1.00 0.00 H new ATOM 0 HG2 PRO A 6 65.670 12.101 -14.052 1.00 0.00 H new ATOM 0 HG3 PRO A 6 66.690 13.229 -14.924 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.183 11.174 -16.102 1.00 0.00 H new ATOM 0 HD3 PRO A 6 66.492 12.036 -16.886 1.00 0.00 H new ATOM 90 N GLY A 7 65.846 9.241 -13.511 1.00 0.00 N ATOM 91 CA GLY A 7 65.136 8.299 -12.594 1.00 0.00 C ATOM 92 C GLY A 7 64.320 7.286 -13.403 1.00 0.00 C ATOM 93 O GLY A 7 63.104 7.286 -13.360 1.00 0.00 O ATOM 0 H GLY A 7 65.253 9.948 -13.946 1.00 0.00 H new ATOM 0 HA2 GLY A 7 65.859 7.777 -11.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 64.479 8.856 -11.927 1.00 0.00 H new ATOM 97 N CYS A 8 64.974 6.417 -14.128 1.00 0.00 N ATOM 98 CA CYS A 8 64.220 5.397 -14.918 1.00 0.00 C ATOM 99 C CYS A 8 63.934 4.181 -14.036 1.00 0.00 C ATOM 100 O CYS A 8 64.780 3.746 -13.281 1.00 0.00 O ATOM 101 CB CYS A 8 65.125 4.998 -16.083 1.00 0.00 C ATOM 102 SG CYS A 8 66.013 6.446 -16.711 1.00 0.00 S ATOM 0 H CYS A 8 65.990 6.368 -14.208 1.00 0.00 H new ATOM 0 HA CYS A 8 63.268 5.788 -15.277 1.00 0.00 H new ATOM 0 HB2 CYS A 8 65.837 4.239 -15.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 64.529 4.554 -16.880 1.00 0.00 H new ATOM 107 N GLY A 9 62.749 3.637 -14.119 1.00 0.00 N ATOM 108 CA GLY A 9 62.404 2.455 -13.276 1.00 0.00 C ATOM 109 C GLY A 9 61.309 2.850 -12.280 1.00 0.00 C ATOM 110 O GLY A 9 61.591 3.276 -11.177 1.00 0.00 O ATOM 0 H GLY A 9 62.004 3.961 -14.735 1.00 0.00 H new ATOM 0 HA2 GLY A 9 62.062 1.633 -13.904 1.00 0.00 H new ATOM 0 HA3 GLY A 9 63.287 2.103 -12.743 1.00 0.00 H new ATOM 114 N GLN A 10 60.061 2.721 -12.671 1.00 0.00 N ATOM 115 CA GLN A 10 58.918 3.094 -11.763 1.00 0.00 C ATOM 116 C GLN A 10 59.096 4.516 -11.201 1.00 0.00 C ATOM 117 O GLN A 10 58.697 4.805 -10.090 1.00 0.00 O ATOM 118 CB GLN A 10 58.937 2.057 -10.633 1.00 0.00 C ATOM 119 CG GLN A 10 58.334 0.740 -11.135 1.00 0.00 C ATOM 120 CD GLN A 10 59.190 -0.427 -10.647 1.00 0.00 C ATOM 121 OE1 GLN A 10 59.838 -1.086 -11.433 1.00 0.00 O ATOM 122 NE2 GLN A 10 59.216 -0.725 -9.378 1.00 0.00 N ATOM 0 H GLN A 10 59.780 2.371 -13.587 1.00 0.00 H new ATOM 0 HA GLN A 10 57.968 3.094 -12.298 1.00 0.00 H new ATOM 0 HB2 GLN A 10 59.959 1.894 -10.292 1.00 0.00 H new ATOM 0 HB3 GLN A 10 58.371 2.426 -9.778 1.00 0.00 H new ATOM 0 HG2 GLN A 10 57.312 0.633 -10.771 1.00 0.00 H new ATOM 0 HG3 GLN A 10 58.287 0.740 -12.224 1.00 0.00 H new ATOM 0 HE21 GLN A 10 58.673 -0.174 -8.713 1.00 0.00 H new ATOM 0 HE22 GLN A 10 59.780 -1.509 -9.050 1.00 0.00 H new ATOM 131 N GLY A 11 59.678 5.403 -11.967 1.00 0.00 N ATOM 132 CA GLY A 11 59.879 6.806 -11.487 1.00 0.00 C ATOM 133 C GLY A 11 58.965 7.752 -12.266 1.00 0.00 C ATOM 134 O GLY A 11 58.392 8.666 -11.709 1.00 0.00 O ATOM 0 H GLY A 11 60.024 5.216 -12.908 1.00 0.00 H new ATOM 0 HA2 GLY A 11 59.662 6.871 -10.421 1.00 0.00 H new ATOM 0 HA3 GLY A 11 60.920 7.100 -11.619 1.00 0.00 H new ATOM 138 N VAL A 12 58.826 7.542 -13.551 1.00 0.00 N ATOM 139 CA VAL A 12 57.943 8.434 -14.364 1.00 0.00 C ATOM 140 C VAL A 12 56.471 8.047 -14.177 1.00 0.00 C ATOM 141 O VAL A 12 55.624 8.888 -13.946 1.00 0.00 O ATOM 142 CB VAL A 12 58.381 8.225 -15.820 1.00 0.00 C ATOM 143 CG1 VAL A 12 57.603 9.173 -16.736 1.00 0.00 C ATOM 144 CG2 VAL A 12 59.881 8.509 -15.957 1.00 0.00 C ATOM 0 H VAL A 12 59.284 6.794 -14.071 1.00 0.00 H new ATOM 0 HA VAL A 12 58.032 9.478 -14.064 1.00 0.00 H new ATOM 0 HB VAL A 12 58.178 7.193 -16.106 1.00 0.00 H new ATOM 0 HG11 VAL A 12 57.917 9.021 -17.769 1.00 0.00 H new ATOM 0 HG12 VAL A 12 56.536 8.970 -16.648 1.00 0.00 H new ATOM 0 HG13 VAL A 12 57.801 10.205 -16.445 1.00 0.00 H new ATOM 0 HG21 VAL A 12 60.187 8.359 -16.992 1.00 0.00 H new ATOM 0 HG22 VAL A 12 60.085 9.539 -15.664 1.00 0.00 H new ATOM 0 HG23 VAL A 12 60.440 7.831 -15.312 1.00 0.00 H new ATOM 154 N GLN A 13 56.155 6.777 -14.275 1.00 0.00 N ATOM 155 CA GLN A 13 54.736 6.345 -14.099 1.00 0.00 C ATOM 156 C GLN A 13 54.332 6.437 -12.620 1.00 0.00 C ATOM 157 O GLN A 13 55.056 6.002 -11.742 1.00 0.00 O ATOM 158 CB GLN A 13 54.684 4.892 -14.583 1.00 0.00 C ATOM 159 CG GLN A 13 53.283 4.578 -15.118 1.00 0.00 C ATOM 160 CD GLN A 13 53.327 3.281 -15.924 1.00 0.00 C ATOM 161 OE1 GLN A 13 53.496 3.306 -17.128 1.00 0.00 O ATOM 162 NE2 GLN A 13 53.186 2.143 -15.311 1.00 0.00 N ATOM 0 H GLN A 13 56.817 6.026 -14.468 1.00 0.00 H new ATOM 0 HA GLN A 13 54.046 6.978 -14.658 1.00 0.00 H new ATOM 0 HB2 GLN A 13 55.427 4.732 -15.364 1.00 0.00 H new ATOM 0 HB3 GLN A 13 54.931 4.216 -13.764 1.00 0.00 H new ATOM 0 HG2 GLN A 13 52.579 4.482 -14.291 1.00 0.00 H new ATOM 0 HG3 GLN A 13 52.929 5.397 -15.744 1.00 0.00 H new ATOM 0 HE21 GLN A 13 53.044 2.122 -14.301 1.00 0.00 H new ATOM 0 HE22 GLN A 13 53.217 1.271 -15.840 1.00 0.00 H new ATOM 171 N ALA A 14 53.183 6.996 -12.344 1.00 0.00 N ATOM 172 CA ALA A 14 52.719 7.113 -10.928 1.00 0.00 C ATOM 173 C ALA A 14 51.657 6.044 -10.642 1.00 0.00 C ATOM 174 O ALA A 14 51.512 5.089 -11.385 1.00 0.00 O ATOM 175 CB ALA A 14 52.121 8.519 -10.821 1.00 0.00 C ATOM 0 H ALA A 14 52.543 7.378 -13.040 1.00 0.00 H new ATOM 0 HA ALA A 14 53.524 6.964 -10.208 1.00 0.00 H new ATOM 0 HB1 ALA A 14 51.756 8.683 -9.807 1.00 0.00 H new ATOM 0 HB2 ALA A 14 52.886 9.259 -11.056 1.00 0.00 H new ATOM 0 HB3 ALA A 14 51.294 8.617 -11.524 1.00 0.00 H new ATOM 181 N GLY A 15 50.914 6.184 -9.578 1.00 0.00 N ATOM 182 CA GLY A 15 49.863 5.169 -9.258 1.00 0.00 C ATOM 183 C GLY A 15 48.967 5.703 -8.146 1.00 0.00 C ATOM 184 O GLY A 15 48.142 6.568 -8.367 1.00 0.00 O ATOM 0 H GLY A 15 50.987 6.956 -8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 15 49.269 4.951 -10.146 1.00 0.00 H new ATOM 0 HA3 GLY A 15 50.328 4.233 -8.948 1.00 0.00 H new ATOM 188 N CYS A 16 49.120 5.201 -6.952 1.00 0.00 N ATOM 189 CA CYS A 16 48.275 5.686 -5.825 1.00 0.00 C ATOM 190 C CYS A 16 49.152 6.386 -4.783 1.00 0.00 C ATOM 191 O CYS A 16 49.762 5.740 -3.958 1.00 0.00 O ATOM 192 CB CYS A 16 47.623 4.415 -5.250 1.00 0.00 C ATOM 193 SG CYS A 16 47.344 4.592 -3.468 1.00 0.00 S ATOM 0 H CYS A 16 49.794 4.475 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 16 47.525 6.413 -6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 16 46.676 4.225 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 16 48.263 3.554 -5.440 1.00 0.00 H new ATOM 198 N PRO A 17 49.189 7.694 -4.851 1.00 0.00 N ATOM 199 CA PRO A 17 49.996 8.473 -3.877 1.00 0.00 C ATOM 200 C PRO A 17 49.250 8.550 -2.536 1.00 0.00 C ATOM 201 O PRO A 17 48.889 9.615 -2.075 1.00 0.00 O ATOM 202 CB PRO A 17 50.111 9.850 -4.534 1.00 0.00 C ATOM 203 CG PRO A 17 48.922 9.958 -5.443 1.00 0.00 C ATOM 204 CD PRO A 17 48.504 8.559 -5.824 1.00 0.00 C ATOM 0 HA PRO A 17 50.971 8.038 -3.660 1.00 0.00 H new ATOM 0 HB2 PRO A 17 50.108 10.643 -3.787 1.00 0.00 H new ATOM 0 HB3 PRO A 17 51.042 9.942 -5.093 1.00 0.00 H new ATOM 0 HG2 PRO A 17 48.105 10.478 -4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 17 49.172 10.537 -6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 17 47.422 8.439 -5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 17 48.800 8.320 -6.845 1.00 0.00 H new ATOM 212 N GLY A 18 48.993 7.424 -1.926 1.00 0.00 N ATOM 213 CA GLY A 18 48.242 7.415 -0.636 1.00 0.00 C ATOM 214 C GLY A 18 46.732 7.267 -0.917 1.00 0.00 C ATOM 215 O GLY A 18 45.972 6.873 -0.055 1.00 0.00 O ATOM 0 H GLY A 18 49.273 6.504 -2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 18 48.588 6.594 -0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 18 48.431 8.337 -0.087 1.00 0.00 H new ATOM 219 N GLY A 19 46.283 7.582 -2.113 1.00 0.00 N ATOM 220 CA GLY A 19 44.825 7.453 -2.420 1.00 0.00 C ATOM 221 C GLY A 19 44.571 6.147 -3.171 1.00 0.00 C ATOM 222 O GLY A 19 44.234 6.152 -4.340 1.00 0.00 O ATOM 0 H GLY A 19 46.861 7.920 -2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 44.246 7.471 -1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 19 44.494 8.300 -3.021 1.00 0.00 H new ATOM 226 N CYS A 20 44.726 5.027 -2.513 1.00 0.00 N ATOM 227 CA CYS A 20 44.490 3.720 -3.185 1.00 0.00 C ATOM 228 C CYS A 20 42.999 3.416 -3.182 1.00 0.00 C ATOM 229 O CYS A 20 42.297 3.733 -2.244 1.00 0.00 O ATOM 230 CB CYS A 20 45.258 2.686 -2.355 1.00 0.00 C ATOM 231 SG CYS A 20 47.007 2.702 -2.835 1.00 0.00 S ATOM 0 H CYS A 20 45.007 4.964 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 20 44.824 3.716 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 20 45.159 2.911 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 20 44.836 1.693 -2.511 1.00 0.00 H new ATOM 236 N VAL A 21 42.515 2.823 -4.232 1.00 0.00 N ATOM 237 CA VAL A 21 41.050 2.502 -4.323 1.00 0.00 C ATOM 238 C VAL A 21 40.688 1.259 -3.493 1.00 0.00 C ATOM 239 O VAL A 21 39.547 1.074 -3.127 1.00 0.00 O ATOM 240 CB VAL A 21 40.767 2.267 -5.815 1.00 0.00 C ATOM 241 CG1 VAL A 21 41.055 3.548 -6.604 1.00 0.00 C ATOM 242 CG2 VAL A 21 41.657 1.140 -6.360 1.00 0.00 C ATOM 0 H VAL A 21 43.067 2.541 -5.042 1.00 0.00 H new ATOM 0 HA VAL A 21 40.446 3.315 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 21 39.720 1.986 -5.926 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.853 3.377 -7.661 1.00 0.00 H new ATOM 0 HG12 VAL A 21 40.417 4.352 -6.238 1.00 0.00 H new ATOM 0 HG13 VAL A 21 42.101 3.828 -6.475 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.443 0.987 -7.418 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.705 1.413 -6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.455 0.220 -5.812 1.00 0.00 H new ATOM 252 N GLU A 22 41.643 0.415 -3.187 1.00 0.00 N ATOM 253 CA GLU A 22 41.336 -0.797 -2.374 1.00 0.00 C ATOM 254 C GLU A 22 41.450 -0.498 -0.864 1.00 0.00 C ATOM 255 O GLU A 22 41.492 -1.405 -0.056 1.00 0.00 O ATOM 256 CB GLU A 22 42.357 -1.877 -2.794 1.00 0.00 C ATOM 257 CG GLU A 22 43.772 -1.289 -2.940 1.00 0.00 C ATOM 258 CD GLU A 22 44.785 -2.430 -2.994 1.00 0.00 C ATOM 259 OE1 GLU A 22 44.635 -3.286 -3.849 1.00 0.00 O ATOM 260 OE2 GLU A 22 45.696 -2.432 -2.188 1.00 0.00 O ATOM 0 H GLU A 22 42.619 0.515 -3.466 1.00 0.00 H new ATOM 0 HA GLU A 22 40.313 -1.131 -2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 22 42.369 -2.676 -2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 22 42.048 -2.323 -3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 22 43.837 -0.686 -3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 22 43.993 -0.629 -2.101 1.00 0.00 H new ATOM 267 N GLU A 23 41.484 0.759 -0.474 1.00 0.00 N ATOM 268 CA GLU A 23 41.582 1.109 0.975 1.00 0.00 C ATOM 269 C GLU A 23 40.574 2.223 1.333 1.00 0.00 C ATOM 270 O GLU A 23 40.767 2.959 2.286 1.00 0.00 O ATOM 271 CB GLU A 23 43.022 1.608 1.173 1.00 0.00 C ATOM 272 CG GLU A 23 43.965 0.418 1.395 1.00 0.00 C ATOM 273 CD GLU A 23 44.283 0.263 2.889 1.00 0.00 C ATOM 274 OE1 GLU A 23 44.430 1.268 3.569 1.00 0.00 O ATOM 275 OE2 GLU A 23 44.376 -0.867 3.331 1.00 0.00 O ATOM 0 H GLU A 23 41.448 1.559 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 23 41.352 0.257 1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 23 43.341 2.177 0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 23 43.067 2.283 2.028 1.00 0.00 H new ATOM 0 HG2 GLU A 23 43.505 -0.495 1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 23 44.887 0.566 0.833 1.00 0.00 H new ATOM 282 N GLU A 24 39.506 2.355 0.579 1.00 0.00 N ATOM 283 CA GLU A 24 38.499 3.419 0.873 1.00 0.00 C ATOM 284 C GLU A 24 37.474 2.953 1.918 1.00 0.00 C ATOM 285 O GLU A 24 36.614 3.713 2.323 1.00 0.00 O ATOM 286 CB GLU A 24 37.803 3.700 -0.467 1.00 0.00 C ATOM 287 CG GLU A 24 38.517 4.849 -1.186 1.00 0.00 C ATOM 288 CD GLU A 24 38.168 6.179 -0.519 1.00 0.00 C ATOM 289 OE1 GLU A 24 37.018 6.584 -0.597 1.00 0.00 O ATOM 290 OE2 GLU A 24 39.055 6.775 0.057 1.00 0.00 O ATOM 0 H GLU A 24 39.291 1.769 -0.228 1.00 0.00 H new ATOM 0 HA GLU A 24 38.975 4.307 1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 24 37.815 2.805 -1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 24 36.757 3.957 -0.298 1.00 0.00 H new ATOM 0 HG2 GLU A 24 39.595 4.691 -1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 24 38.223 4.871 -2.235 1.00 0.00 H new ATOM 297 N ASP A 25 37.549 1.726 2.371 1.00 0.00 N ATOM 298 CA ASP A 25 36.567 1.251 3.385 1.00 0.00 C ATOM 299 C ASP A 25 37.230 1.178 4.761 1.00 0.00 C ATOM 300 O ASP A 25 36.744 0.509 5.658 1.00 0.00 O ATOM 301 CB ASP A 25 36.130 -0.141 2.903 1.00 0.00 C ATOM 302 CG ASP A 25 37.205 -1.180 3.228 1.00 0.00 C ATOM 303 OD1 ASP A 25 38.303 -1.052 2.719 1.00 0.00 O ATOM 304 OD2 ASP A 25 36.907 -2.103 3.969 1.00 0.00 O ATOM 0 H ASP A 25 38.245 1.038 2.082 1.00 0.00 H new ATOM 0 HA ASP A 25 35.713 1.921 3.485 1.00 0.00 H new ATOM 0 HB2 ASP A 25 35.190 -0.419 3.380 1.00 0.00 H new ATOM 0 HB3 ASP A 25 35.948 -0.120 1.828 1.00 0.00 H new ATOM 309 N GLY A 26 38.330 1.872 4.947 1.00 0.00 N ATOM 310 CA GLY A 26 39.016 1.854 6.268 1.00 0.00 C ATOM 311 C GLY A 26 38.193 2.660 7.277 1.00 0.00 C ATOM 312 O GLY A 26 38.673 3.600 7.880 1.00 0.00 O ATOM 0 H GLY A 26 38.778 2.449 4.236 1.00 0.00 H new ATOM 0 HA2 GLY A 26 39.134 0.828 6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 26 40.016 2.277 6.177 1.00 0.00 H new ATOM 316 N GLY A 27 36.950 2.303 7.455 1.00 0.00 N ATOM 317 CA GLY A 27 36.067 3.042 8.418 1.00 0.00 C ATOM 318 C GLY A 27 34.907 3.720 7.669 1.00 0.00 C ATOM 319 O GLY A 27 34.166 4.503 8.246 1.00 0.00 O ATOM 0 H GLY A 27 36.500 1.525 6.973 1.00 0.00 H new ATOM 0 HA2 GLY A 27 35.673 2.351 9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 27 36.650 3.791 8.954 1.00 0.00 H new ATOM 323 N SER A 28 34.726 3.430 6.402 1.00 0.00 N ATOM 324 CA SER A 28 33.611 4.054 5.629 1.00 0.00 C ATOM 325 C SER A 28 32.527 3.006 5.341 1.00 0.00 C ATOM 326 O SER A 28 32.602 2.296 4.355 1.00 0.00 O ATOM 327 CB SER A 28 34.238 4.557 4.319 1.00 0.00 C ATOM 328 OG SER A 28 35.640 4.763 4.488 1.00 0.00 O ATOM 0 H SER A 28 35.308 2.783 5.869 1.00 0.00 H new ATOM 0 HA SER A 28 33.139 4.868 6.179 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.063 3.833 3.523 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.761 5.488 4.014 1.00 0.00 H new ATOM 0 HG SER A 28 36.132 4.189 3.865 1.00 0.00 H new ATOM 334 N PRO A 29 31.545 2.935 6.213 1.00 0.00 N ATOM 335 CA PRO A 29 30.440 1.952 6.040 1.00 0.00 C ATOM 336 C PRO A 29 29.508 2.385 4.892 1.00 0.00 C ATOM 337 O PRO A 29 28.387 2.808 5.114 1.00 0.00 O ATOM 338 CB PRO A 29 29.720 1.982 7.387 1.00 0.00 C ATOM 339 CG PRO A 29 30.033 3.326 7.972 1.00 0.00 C ATOM 340 CD PRO A 29 31.372 3.752 7.429 1.00 0.00 C ATOM 0 HA PRO A 29 30.787 0.953 5.777 1.00 0.00 H new ATOM 0 HB2 PRO A 29 28.646 1.848 7.262 1.00 0.00 H new ATOM 0 HB3 PRO A 29 30.068 1.179 8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 29 29.263 4.050 7.705 1.00 0.00 H new ATOM 0 HG3 PRO A 29 30.059 3.274 9.060 1.00 0.00 H new ATOM 0 HD2 PRO A 29 31.388 4.817 7.199 1.00 0.00 H new ATOM 0 HD3 PRO A 29 32.170 3.569 8.149 1.00 0.00 H new ATOM 348 N ALA A 30 29.967 2.286 3.671 1.00 0.00 N ATOM 349 CA ALA A 30 29.123 2.689 2.514 1.00 0.00 C ATOM 350 C ALA A 30 28.659 1.446 1.736 1.00 0.00 C ATOM 351 O ALA A 30 28.972 1.280 0.572 1.00 0.00 O ATOM 352 CB ALA A 30 30.029 3.577 1.650 1.00 0.00 C ATOM 0 H ALA A 30 30.896 1.941 3.428 1.00 0.00 H new ATOM 0 HA ALA A 30 28.220 3.217 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 30 29.477 3.916 0.773 1.00 0.00 H new ATOM 0 HB2 ALA A 30 30.353 4.440 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 30 30.901 3.006 1.331 1.00 0.00 H new ATOM 358 N GLU A 31 27.919 0.571 2.376 1.00 0.00 N ATOM 359 CA GLU A 31 27.439 -0.660 1.684 1.00 0.00 C ATOM 360 C GLU A 31 26.239 -0.342 0.794 1.00 0.00 C ATOM 361 O GLU A 31 26.015 -0.999 -0.206 1.00 0.00 O ATOM 362 CB GLU A 31 27.044 -1.626 2.804 1.00 0.00 C ATOM 363 CG GLU A 31 26.868 -3.036 2.234 1.00 0.00 C ATOM 364 CD GLU A 31 27.688 -4.022 3.059 1.00 0.00 C ATOM 365 OE1 GLU A 31 27.346 -4.223 4.210 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.636 -4.564 2.527 1.00 0.00 O ATOM 0 H GLU A 31 27.628 0.660 3.350 1.00 0.00 H new ATOM 0 HA GLU A 31 28.204 -1.086 1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.810 -1.630 3.580 1.00 0.00 H new ATOM 0 HB3 GLU A 31 26.117 -1.295 3.272 1.00 0.00 H new ATOM 0 HG2 GLU A 31 25.815 -3.318 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 31 27.188 -3.062 1.192 1.00 0.00 H new ATOM 373 N GLY A 32 25.474 0.662 1.140 1.00 0.00 N ATOM 374 CA GLY A 32 24.300 1.028 0.301 1.00 0.00 C ATOM 375 C GLY A 32 23.166 0.013 0.497 1.00 0.00 C ATOM 376 O GLY A 32 22.573 -0.453 -0.454 1.00 0.00 O ATOM 0 H GLY A 32 25.614 1.242 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 32 23.953 2.027 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 32 24.591 1.060 -0.749 1.00 0.00 H new ATOM 380 N CYS A 33 22.851 -0.330 1.720 1.00 0.00 N ATOM 381 CA CYS A 33 21.745 -1.311 1.958 1.00 0.00 C ATOM 382 C CYS A 33 20.388 -0.601 1.848 1.00 0.00 C ATOM 383 O CYS A 33 19.842 -0.129 2.834 1.00 0.00 O ATOM 384 CB CYS A 33 21.969 -1.849 3.380 1.00 0.00 C ATOM 385 SG CYS A 33 23.209 -3.171 3.350 1.00 0.00 S ATOM 0 H CYS A 33 23.308 0.023 2.561 1.00 0.00 H new ATOM 0 HA CYS A 33 21.744 -2.119 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.299 -1.043 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 33 21.031 -2.227 3.787 1.00 0.00 H new ATOM 390 N ALA A 34 19.846 -0.518 0.662 1.00 0.00 N ATOM 391 CA ALA A 34 18.530 0.163 0.481 1.00 0.00 C ATOM 392 C ALA A 34 17.414 -0.876 0.319 1.00 0.00 C ATOM 393 O ALA A 34 16.493 -0.934 1.110 1.00 0.00 O ATOM 394 CB ALA A 34 18.683 1.000 -0.790 1.00 0.00 C ATOM 0 H ALA A 34 20.259 -0.893 -0.192 1.00 0.00 H new ATOM 0 HA ALA A 34 18.263 0.780 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.753 1.532 -0.989 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.491 1.719 -0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.914 0.346 -1.631 1.00 0.00 H new ATOM 400 N GLU A 35 17.490 -1.691 -0.700 1.00 0.00 N ATOM 401 CA GLU A 35 16.434 -2.721 -0.918 1.00 0.00 C ATOM 402 C GLU A 35 16.737 -3.986 -0.098 1.00 0.00 C ATOM 403 O GLU A 35 17.615 -4.000 0.750 1.00 0.00 O ATOM 404 CB GLU A 35 16.454 -3.018 -2.428 1.00 0.00 C ATOM 405 CG GLU A 35 17.832 -3.543 -2.856 1.00 0.00 C ATOM 406 CD GLU A 35 18.566 -2.437 -3.610 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.130 -1.582 -2.958 1.00 0.00 O ATOM 408 OE2 GLU A 35 18.536 -2.458 -4.827 1.00 0.00 O ATOM 0 H GLU A 35 18.240 -1.687 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 35 15.452 -2.374 -0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.687 -3.754 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.214 -2.113 -2.986 1.00 0.00 H new ATOM 0 HG2 GLU A 35 18.407 -3.850 -1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.721 -4.423 -3.490 1.00 0.00 H new ATOM 415 N ALA A 36 16.018 -5.055 -0.344 1.00 0.00 N ATOM 416 CA ALA A 36 16.262 -6.317 0.413 1.00 0.00 C ATOM 417 C ALA A 36 16.933 -7.358 -0.493 1.00 0.00 C ATOM 418 O ALA A 36 16.670 -8.542 -0.387 1.00 0.00 O ATOM 419 CB ALA A 36 14.877 -6.800 0.858 1.00 0.00 C ATOM 0 H ALA A 36 15.272 -5.105 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 36 16.926 -6.162 1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.979 -7.727 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.412 -6.041 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.254 -6.976 -0.019 1.00 0.00 H new ATOM 425 N GLU A 37 17.792 -6.932 -1.383 1.00 0.00 N ATOM 426 CA GLU A 37 18.477 -7.896 -2.291 1.00 0.00 C ATOM 427 C GLU A 37 19.964 -7.992 -1.938 1.00 0.00 C ATOM 428 O GLU A 37 20.480 -9.061 -1.685 1.00 0.00 O ATOM 429 CB GLU A 37 18.283 -7.335 -3.703 1.00 0.00 C ATOM 430 CG GLU A 37 17.540 -8.357 -4.562 1.00 0.00 C ATOM 431 CD GLU A 37 16.166 -7.805 -4.935 1.00 0.00 C ATOM 432 OE1 GLU A 37 16.114 -6.764 -5.565 1.00 0.00 O ATOM 433 OE2 GLU A 37 15.186 -8.431 -4.583 1.00 0.00 O ATOM 0 H GLU A 37 18.048 -5.954 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 37 18.069 -8.903 -2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 37 17.720 -6.402 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 37 19.250 -7.104 -4.150 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.113 -8.576 -5.463 1.00 0.00 H new ATOM 0 HG3 GLU A 37 17.431 -9.295 -4.018 1.00 0.00 H new ATOM 440 N GLY A 38 20.657 -6.884 -1.923 1.00 0.00 N ATOM 441 CA GLY A 38 22.114 -6.915 -1.582 1.00 0.00 C ATOM 442 C GLY A 38 22.287 -7.283 -0.105 1.00 0.00 C ATOM 443 O GLY A 38 23.161 -8.046 0.255 1.00 0.00 O ATOM 0 H GLY A 38 20.280 -5.959 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 38 22.630 -7.640 -2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 38 22.565 -5.943 -1.781 1.00 0.00 H new ATOM 447 N CYS A 39 21.462 -6.741 0.750 1.00 0.00 N ATOM 448 CA CYS A 39 21.569 -7.046 2.212 1.00 0.00 C ATOM 449 C CYS A 39 20.227 -6.793 2.902 1.00 0.00 C ATOM 450 O CYS A 39 19.988 -5.730 3.444 1.00 0.00 O ATOM 451 CB CYS A 39 22.652 -6.099 2.755 1.00 0.00 C ATOM 452 SG CYS A 39 22.514 -4.470 1.965 1.00 0.00 S ATOM 0 H CYS A 39 20.713 -6.096 0.500 1.00 0.00 H new ATOM 0 HA CYS A 39 21.828 -8.089 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 39 22.548 -5.997 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 39 23.640 -6.519 2.568 1.00 0.00 H new ATOM 457 N LEU A 40 19.341 -7.758 2.875 1.00 0.00 N ATOM 458 CA LEU A 40 18.004 -7.576 3.526 1.00 0.00 C ATOM 459 C LEU A 40 18.148 -7.540 5.061 1.00 0.00 C ATOM 460 O LEU A 40 19.199 -7.228 5.587 1.00 0.00 O ATOM 461 CB LEU A 40 17.157 -8.780 3.073 1.00 0.00 C ATOM 462 CG LEU A 40 17.812 -10.093 3.511 1.00 0.00 C ATOM 463 CD1 LEU A 40 16.999 -10.725 4.638 1.00 0.00 C ATOM 464 CD2 LEU A 40 17.851 -11.044 2.323 1.00 0.00 C ATOM 0 H LEU A 40 19.485 -8.665 2.430 1.00 0.00 H new ATOM 0 HA LEU A 40 17.537 -6.633 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 40 16.155 -8.707 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 40 17.046 -8.766 1.989 1.00 0.00 H new ATOM 0 HG LEU A 40 18.824 -9.897 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 40 17.469 -11.659 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.960 -10.041 5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 40 15.987 -10.927 4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 40 18.316 -11.983 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 40 16.835 -11.236 1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 40 18.430 -10.595 1.516 1.00 0.00 H new