USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 54 SER OG : rot -18:sc= 0.814 USER MOD Set 1.2: A 63 TYR OH : rot -50:sc= -0.755 USER MOD Set 2.1: A 30 CYS SG : rot 67:sc= 0.615 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -2.48! C(o=-1.7!,f=-4.4!) USER MOD Set 2.3: A 56 CYS SG : rot 162:sc= 0.206 USER MOD Set 2.4: A 59 CYS SG : rot -38:sc= -0.0502 USER MOD Set 3.1: A 15 CYS SG : rot 20:sc= 1.04 USER MOD Set 3.2: A 18 CYS SG : rot -61:sc= 0.3 USER MOD Set 3.3: A 35 CYS SG : rot 78:sc= 0.491 USER MOD Set 3.4: A 38 CYS SG : rot 169:sc= 0.284 USER MOD Single : A 14 THR OG1 : rot 44:sc= 0.68 USER MOD Single : A 23 THR OG1 : rot 50:sc= 0.0282 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 4:sc= 1.21 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0.0726 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 15.244 -0.695 1.445 1.00 0.00 N ATOM 129 CA GLU A 12 14.116 -1.609 1.577 1.00 0.00 C ATOM 130 C GLU A 12 13.551 -1.979 0.209 1.00 0.00 C ATOM 131 O GLU A 12 12.677 -1.293 -0.321 1.00 0.00 O ATOM 132 CB GLU A 12 13.019 -0.981 2.440 1.00 0.00 C ATOM 133 CG GLU A 12 11.766 -1.832 2.547 1.00 0.00 C ATOM 134 CD GLU A 12 12.046 -3.216 3.100 1.00 0.00 C ATOM 135 OE1 GLU A 12 12.599 -4.051 2.354 1.00 0.00 O ATOM 136 OE2 GLU A 12 11.713 -3.465 4.277 1.00 0.00 O ATOM 0 HA GLU A 12 14.474 -2.518 2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 12 13.413 -0.803 3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.753 -0.009 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.043 -1.328 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.309 -1.924 1.562 1.00 0.00 H new ATOM 143 N VAL A 13 14.059 -3.069 -0.359 1.00 0.00 N ATOM 144 CA VAL A 13 13.606 -3.531 -1.666 1.00 0.00 C ATOM 145 C VAL A 13 13.116 -4.974 -1.599 1.00 0.00 C ATOM 146 O VAL A 13 13.477 -5.804 -2.434 1.00 0.00 O ATOM 147 CB VAL A 13 14.727 -3.430 -2.717 1.00 0.00 C ATOM 148 CG1 VAL A 13 15.109 -1.976 -2.951 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.937 -4.245 -2.285 1.00 0.00 C ATOM 0 H VAL A 13 14.784 -3.648 0.065 1.00 0.00 H new ATOM 0 HA VAL A 13 12.781 -2.883 -1.962 1.00 0.00 H new ATOM 0 HB VAL A 13 14.359 -3.840 -3.657 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.902 -1.924 -3.697 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.239 -1.424 -3.307 1.00 0.00 H new ATOM 0 HG13 VAL A 13 15.459 -1.537 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.719 -4.162 -3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 13 16.309 -3.867 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.650 -5.291 -2.173 1.00 0.00 H new ATOM 159 N THR A 14 12.290 -5.267 -0.599 1.00 0.00 N ATOM 160 CA THR A 14 11.751 -6.609 -0.422 1.00 0.00 C ATOM 161 C THR A 14 10.332 -6.562 0.134 1.00 0.00 C ATOM 162 O THR A 14 10.113 -6.140 1.269 1.00 0.00 O ATOM 163 CB THR A 14 12.632 -7.449 0.522 1.00 0.00 C ATOM 164 OG1 THR A 14 13.380 -6.588 1.389 1.00 0.00 O ATOM 165 CG2 THR A 14 13.585 -8.331 -0.270 1.00 0.00 C ATOM 0 H THR A 14 11.980 -4.592 0.100 1.00 0.00 H new ATOM 0 HA THR A 14 11.738 -7.077 -1.407 1.00 0.00 H new ATOM 0 HB THR A 14 11.981 -8.088 1.118 1.00 0.00 H new ATOM 0 HG1 THR A 14 12.797 -5.875 1.724 1.00 0.00 H new ATOM 0 HG21 THR A 14 14.197 -8.915 0.418 1.00 0.00 H new ATOM 0 HG22 THR A 14 13.012 -9.005 -0.908 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.230 -7.707 -0.888 1.00 0.00 H new ATOM 173 N CYS A 15 9.371 -7.000 -0.673 1.00 0.00 N ATOM 174 CA CYS A 15 7.972 -7.009 -0.263 1.00 0.00 C ATOM 175 C CYS A 15 7.805 -7.706 1.084 1.00 0.00 C ATOM 176 O CYS A 15 7.976 -8.919 1.209 1.00 0.00 O ATOM 177 CB CYS A 15 7.113 -7.705 -1.320 1.00 0.00 C ATOM 178 SG CYS A 15 5.320 -7.515 -1.064 1.00 0.00 S ATOM 0 H CYS A 15 9.536 -7.354 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 15 7.643 -5.975 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.373 -7.309 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.357 -8.767 -1.329 1.00 0.00 H new ATOM 0 HG CYS A 15 5.098 -6.494 -0.290 1.00 0.00 H new ATOM 183 N PRO A 16 7.463 -6.923 2.118 1.00 0.00 N ATOM 184 CA PRO A 16 7.264 -7.443 3.474 1.00 0.00 C ATOM 185 C PRO A 16 6.012 -8.305 3.586 1.00 0.00 C ATOM 186 O PRO A 16 5.777 -8.944 4.612 1.00 0.00 O ATOM 187 CB PRO A 16 7.120 -6.176 4.322 1.00 0.00 C ATOM 188 CG PRO A 16 6.626 -5.140 3.373 1.00 0.00 C ATOM 189 CD PRO A 16 7.243 -5.468 2.042 1.00 0.00 C ATOM 0 HA PRO A 16 8.083 -8.091 3.787 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.420 -6.327 5.143 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.073 -5.885 4.765 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.538 -5.154 3.312 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.914 -4.141 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.582 -5.204 1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.177 -4.928 1.888 1.00 0.00 H new ATOM 197 N ILE A 17 5.211 -8.318 2.526 1.00 0.00 N ATOM 198 CA ILE A 17 3.984 -9.104 2.506 1.00 0.00 C ATOM 199 C ILE A 17 4.270 -10.563 2.168 1.00 0.00 C ATOM 200 O ILE A 17 4.125 -11.447 3.013 1.00 0.00 O ATOM 201 CB ILE A 17 2.972 -8.542 1.490 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.816 -7.031 1.674 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.629 -9.241 1.638 1.00 0.00 C ATOM 204 CD1 ILE A 17 2.225 -6.644 3.011 1.00 0.00 C ATOM 0 H ILE A 17 5.390 -7.793 1.670 1.00 0.00 H new ATOM 0 HA ILE A 17 3.555 -9.043 3.506 1.00 0.00 H new ATOM 0 HB ILE A 17 3.348 -8.729 0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.792 -6.557 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.182 -6.640 0.878 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.925 -8.833 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.753 -10.309 1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.245 -9.082 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.143 -5.559 3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.235 -7.089 3.114 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.870 -7.005 3.812 1.00 0.00 H new ATOM 216 N CYS A 18 4.679 -10.808 0.928 1.00 0.00 N ATOM 217 CA CYS A 18 4.988 -12.160 0.477 1.00 0.00 C ATOM 218 C CYS A 18 6.408 -12.554 0.874 1.00 0.00 C ATOM 219 O CYS A 18 6.756 -13.736 0.885 1.00 0.00 O ATOM 220 CB CYS A 18 4.823 -12.264 -1.041 1.00 0.00 C ATOM 221 SG CYS A 18 5.881 -11.119 -1.983 1.00 0.00 S ATOM 0 H CYS A 18 4.804 -10.088 0.217 1.00 0.00 H new ATOM 0 HA CYS A 18 4.291 -12.846 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.045 -13.285 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.781 -12.073 -1.297 1.00 0.00 H new ATOM 0 HG CYS A 18 5.588 -9.894 -1.662 1.00 0.00 H new ATOM 226 N LEU A 19 7.224 -11.558 1.199 1.00 0.00 N ATOM 227 CA LEU A 19 8.606 -11.800 1.597 1.00 0.00 C ATOM 228 C LEU A 19 9.401 -12.423 0.454 1.00 0.00 C ATOM 229 O LEU A 19 9.943 -13.519 0.589 1.00 0.00 O ATOM 230 CB LEU A 19 8.652 -12.713 2.823 1.00 0.00 C ATOM 231 CG LEU A 19 7.735 -12.326 3.984 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.625 -13.468 4.982 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.243 -11.065 4.667 1.00 0.00 C ATOM 0 H LEU A 19 6.953 -10.575 1.195 1.00 0.00 H new ATOM 0 HA LEU A 19 9.059 -10.841 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.398 -13.725 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.678 -12.742 3.191 1.00 0.00 H new ATOM 0 HG LEU A 19 6.741 -12.124 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.968 -13.174 5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.214 -14.347 4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.614 -13.703 5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.578 -10.804 5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.247 -11.240 5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.268 -10.246 3.948 1.00 0.00 H new ATOM 245 N GLU A 20 9.467 -11.714 -0.669 1.00 0.00 N ATOM 246 CA GLU A 20 10.197 -12.199 -1.835 1.00 0.00 C ATOM 247 C GLU A 20 10.860 -11.043 -2.579 1.00 0.00 C ATOM 248 O GLU A 20 10.563 -9.875 -2.328 1.00 0.00 O ATOM 249 CB GLU A 20 9.257 -12.954 -2.776 1.00 0.00 C ATOM 250 CG GLU A 20 8.694 -14.233 -2.178 1.00 0.00 C ATOM 251 CD GLU A 20 7.510 -14.770 -2.957 1.00 0.00 C ATOM 252 OE1 GLU A 20 7.194 -14.200 -4.022 1.00 0.00 O ATOM 253 OE2 GLU A 20 6.900 -15.760 -2.503 1.00 0.00 O ATOM 0 H GLU A 20 9.025 -10.804 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 20 10.974 -12.880 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.431 -12.299 -3.054 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.793 -13.197 -3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.477 -14.990 -2.147 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.391 -14.045 -1.148 1.00 0.00 H new ATOM 260 N LEU A 21 11.761 -11.378 -3.497 1.00 0.00 N ATOM 261 CA LEU A 21 12.467 -10.370 -4.279 1.00 0.00 C ATOM 262 C LEU A 21 11.487 -9.399 -4.929 1.00 0.00 C ATOM 263 O LEU A 21 10.607 -9.804 -5.689 1.00 0.00 O ATOM 264 CB LEU A 21 13.327 -11.040 -5.353 1.00 0.00 C ATOM 265 CG LEU A 21 14.501 -10.216 -5.883 1.00 0.00 C ATOM 266 CD1 LEU A 21 15.631 -11.127 -6.337 1.00 0.00 C ATOM 267 CD2 LEU A 21 14.049 -9.314 -7.022 1.00 0.00 C ATOM 0 H LEU A 21 12.019 -12.340 -3.717 1.00 0.00 H new ATOM 0 HA LEU A 21 13.112 -9.808 -3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.718 -11.973 -4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.684 -11.302 -6.193 1.00 0.00 H new ATOM 0 HG LEU A 21 14.873 -9.587 -5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 21 16.458 -10.523 -6.711 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.973 -11.729 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.273 -11.783 -7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.898 -8.735 -7.386 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.651 -9.924 -7.833 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.274 -8.636 -6.664 1.00 0.00 H new ATOM 279 N LEU A 22 11.646 -8.115 -4.626 1.00 0.00 N ATOM 280 CA LEU A 22 10.776 -7.085 -5.183 1.00 0.00 C ATOM 281 C LEU A 22 10.993 -6.942 -6.686 1.00 0.00 C ATOM 282 O LEU A 22 11.972 -6.339 -7.128 1.00 0.00 O ATOM 283 CB LEU A 22 11.031 -5.745 -4.489 1.00 0.00 C ATOM 284 CG LEU A 22 9.823 -4.816 -4.359 1.00 0.00 C ATOM 285 CD1 LEU A 22 8.716 -5.489 -3.562 1.00 0.00 C ATOM 286 CD2 LEU A 22 10.229 -3.502 -3.708 1.00 0.00 C ATOM 0 H LEU A 22 12.369 -7.763 -3.998 1.00 0.00 H new ATOM 0 HA LEU A 22 9.742 -7.386 -5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.420 -5.944 -3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.812 -5.218 -5.037 1.00 0.00 H new ATOM 0 HG LEU A 22 9.444 -4.601 -5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.865 -4.813 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.406 -6.403 -4.069 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.083 -5.734 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.357 -2.853 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.633 -3.698 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.988 -3.013 -4.319 1.00 0.00 H new ATOM 298 N THR A 23 10.073 -7.499 -7.467 1.00 0.00 N ATOM 299 CA THR A 23 10.164 -7.433 -8.920 1.00 0.00 C ATOM 300 C THR A 23 9.149 -6.448 -9.490 1.00 0.00 C ATOM 301 O THR A 23 7.957 -6.747 -9.568 1.00 0.00 O ATOM 302 CB THR A 23 9.936 -8.815 -9.561 1.00 0.00 C ATOM 303 OG1 THR A 23 8.888 -9.507 -8.873 1.00 0.00 O ATOM 304 CG2 THR A 23 11.210 -9.646 -9.522 1.00 0.00 C ATOM 0 H THR A 23 9.257 -8.001 -7.118 1.00 0.00 H new ATOM 0 HA THR A 23 11.172 -7.092 -9.158 1.00 0.00 H new ATOM 0 HB THR A 23 9.650 -8.666 -10.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.109 -8.918 -8.787 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.025 -10.618 -9.980 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.998 -9.130 -10.071 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.521 -9.786 -8.487 1.00 0.00 H new ATOM 312 N GLU A 24 9.629 -5.274 -9.888 1.00 0.00 N ATOM 313 CA GLU A 24 8.761 -4.246 -10.450 1.00 0.00 C ATOM 314 C GLU A 24 7.573 -3.974 -9.532 1.00 0.00 C ATOM 315 O GLU A 24 6.424 -4.276 -9.855 1.00 0.00 O ATOM 316 CB GLU A 24 8.263 -4.669 -11.834 1.00 0.00 C ATOM 317 CG GLU A 24 9.380 -5.040 -12.796 1.00 0.00 C ATOM 318 CD GLU A 24 8.986 -4.851 -14.248 1.00 0.00 C ATOM 319 OE1 GLU A 24 9.040 -3.702 -14.733 1.00 0.00 O ATOM 320 OE2 GLU A 24 8.624 -5.853 -14.899 1.00 0.00 O ATOM 0 H GLU A 24 10.613 -5.011 -9.832 1.00 0.00 H new ATOM 0 HA GLU A 24 9.342 -3.329 -10.545 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.591 -5.521 -11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.679 -3.856 -12.265 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.258 -4.431 -12.579 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.665 -6.079 -12.633 1.00 0.00 H new ATOM 327 N PRO A 25 7.856 -3.390 -8.358 1.00 0.00 N ATOM 328 CA PRO A 25 6.825 -3.064 -7.368 1.00 0.00 C ATOM 329 C PRO A 25 5.919 -1.927 -7.827 1.00 0.00 C ATOM 330 O PRO A 25 6.247 -1.197 -8.763 1.00 0.00 O ATOM 331 CB PRO A 25 7.634 -2.641 -6.139 1.00 0.00 C ATOM 332 CG PRO A 25 8.934 -2.163 -6.688 1.00 0.00 C ATOM 333 CD PRO A 25 9.203 -3.003 -7.906 1.00 0.00 C ATOM 0 HA PRO A 25 6.155 -3.904 -7.186 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.126 -1.854 -5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.777 -3.476 -5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.883 -1.105 -6.947 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.732 -2.273 -5.954 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.738 -2.441 -8.672 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.812 -3.874 -7.667 1.00 0.00 H new ATOM 341 N LEU A 26 4.778 -1.780 -7.162 1.00 0.00 N ATOM 342 CA LEU A 26 3.824 -0.730 -7.502 1.00 0.00 C ATOM 343 C LEU A 26 3.925 0.435 -6.523 1.00 0.00 C ATOM 344 O LEU A 26 3.633 0.289 -5.337 1.00 0.00 O ATOM 345 CB LEU A 26 2.400 -1.289 -7.503 1.00 0.00 C ATOM 346 CG LEU A 26 1.934 -1.940 -8.806 1.00 0.00 C ATOM 347 CD1 LEU A 26 2.928 -2.998 -9.258 1.00 0.00 C ATOM 348 CD2 LEU A 26 0.549 -2.545 -8.634 1.00 0.00 C ATOM 0 H LEU A 26 4.491 -2.375 -6.384 1.00 0.00 H new ATOM 0 HA LEU A 26 4.064 -0.363 -8.500 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.320 -2.026 -6.704 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.713 -0.479 -7.259 1.00 0.00 H new ATOM 0 HG LEU A 26 1.879 -1.170 -9.576 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.580 -3.451 -10.187 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.902 -2.536 -9.422 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.016 -3.767 -8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.233 -3.004 -9.571 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.578 -3.302 -7.851 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.158 -1.763 -8.357 1.00 0.00 H new ATOM 360 N SER A 27 4.339 1.592 -7.030 1.00 0.00 N ATOM 361 CA SER A 27 4.480 2.783 -6.200 1.00 0.00 C ATOM 362 C SER A 27 3.201 3.052 -5.413 1.00 0.00 C ATOM 363 O SER A 27 2.165 3.391 -5.987 1.00 0.00 O ATOM 364 CB SER A 27 4.825 3.996 -7.066 1.00 0.00 C ATOM 365 OG SER A 27 6.168 3.938 -7.513 1.00 0.00 O ATOM 0 H SER A 27 4.583 1.730 -8.011 1.00 0.00 H new ATOM 0 HA SER A 27 5.291 2.609 -5.492 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.154 4.037 -7.924 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.668 4.911 -6.495 1.00 0.00 H new ATOM 0 HG SER A 27 6.363 4.723 -8.066 1.00 0.00 H new ATOM 371 N LEU A 28 3.281 2.898 -4.096 1.00 0.00 N ATOM 372 CA LEU A 28 2.130 3.124 -3.229 1.00 0.00 C ATOM 373 C LEU A 28 2.030 4.592 -2.828 1.00 0.00 C ATOM 374 O LEU A 28 0.967 5.066 -2.426 1.00 0.00 O ATOM 375 CB LEU A 28 2.228 2.248 -1.979 1.00 0.00 C ATOM 376 CG LEU A 28 1.912 0.764 -2.173 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.101 0.004 -0.869 1.00 0.00 C ATOM 378 CD2 LEU A 28 0.494 0.585 -2.696 1.00 0.00 C ATOM 0 H LEU A 28 4.130 2.618 -3.605 1.00 0.00 H new ATOM 0 HA LEU A 28 1.231 2.856 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.238 2.334 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.550 2.648 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 28 2.604 0.358 -2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.872 -1.050 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.134 0.105 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.433 0.412 -0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.286 -0.477 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.213 1.007 -1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.392 1.097 -3.653 1.00 0.00 H new ATOM 390 N ASP A 29 3.143 5.308 -2.941 1.00 0.00 N ATOM 391 CA ASP A 29 3.181 6.724 -2.594 1.00 0.00 C ATOM 392 C ASP A 29 2.901 6.926 -1.108 1.00 0.00 C ATOM 393 O ASP A 29 2.255 7.897 -0.713 1.00 0.00 O ATOM 394 CB ASP A 29 2.163 7.503 -3.428 1.00 0.00 C ATOM 395 CG ASP A 29 2.140 7.058 -4.877 1.00 0.00 C ATOM 396 OD1 ASP A 29 3.092 7.388 -5.615 1.00 0.00 O ATOM 397 OD2 ASP A 29 1.170 6.379 -5.273 1.00 0.00 O ATOM 0 H ASP A 29 4.032 4.931 -3.270 1.00 0.00 H new ATOM 0 HA ASP A 29 4.181 7.100 -2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.170 7.376 -2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 29 2.397 8.567 -3.381 1.00 0.00 H new ATOM 402 N CYS A 30 3.391 6.003 -0.287 1.00 0.00 N ATOM 403 CA CYS A 30 3.193 6.078 1.155 1.00 0.00 C ATOM 404 C CYS A 30 4.465 5.682 1.900 1.00 0.00 C ATOM 405 O CYS A 30 4.413 5.244 3.048 1.00 0.00 O ATOM 406 CB CYS A 30 2.037 5.171 1.580 1.00 0.00 C ATOM 407 SG CYS A 30 2.414 3.391 1.485 1.00 0.00 S ATOM 0 H CYS A 30 3.929 5.193 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 30 2.949 7.109 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.753 5.417 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.173 5.383 0.950 1.00 0.00 H new ATOM 0 HG CYS A 30 3.327 3.093 2.361 1.00 0.00 H new ATOM 412 N GLY A 31 5.606 5.840 1.236 1.00 0.00 N ATOM 413 CA GLY A 31 6.875 5.495 1.851 1.00 0.00 C ATOM 414 C GLY A 31 7.160 4.007 1.797 1.00 0.00 C ATOM 415 O GLY A 31 7.952 3.490 2.585 1.00 0.00 O ATOM 0 H GLY A 31 5.674 6.200 0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.678 6.034 1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.873 5.824 2.890 1.00 0.00 H new ATOM 419 N HIS A 32 6.511 3.316 0.865 1.00 0.00 N ATOM 420 CA HIS A 32 6.698 1.877 0.712 1.00 0.00 C ATOM 421 C HIS A 32 6.537 1.460 -0.747 1.00 0.00 C ATOM 422 O HIS A 32 6.257 2.290 -1.612 1.00 0.00 O ATOM 423 CB HIS A 32 5.700 1.116 1.585 1.00 0.00 C ATOM 424 CG HIS A 32 5.810 1.440 3.043 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.822 2.098 3.745 1.00 0.00 N ATOM 426 CD2 HIS A 32 6.799 1.192 3.933 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.199 2.242 5.002 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.395 1.700 5.143 1.00 0.00 N ATOM 0 H HIS A 32 5.852 3.728 0.205 1.00 0.00 H new ATOM 0 HA HIS A 32 7.711 1.631 1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.689 1.341 1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.852 0.045 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.732 0.688 3.729 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.627 2.722 5.782 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.931 1.665 6.010 1.00 0.00 H new ATOM 436 N SER A 33 6.718 0.171 -1.012 1.00 0.00 N ATOM 437 CA SER A 33 6.598 -0.355 -2.367 1.00 0.00 C ATOM 438 C SER A 33 6.459 -1.875 -2.350 1.00 0.00 C ATOM 439 O SER A 33 7.412 -2.593 -2.046 1.00 0.00 O ATOM 440 CB SER A 33 7.814 0.048 -3.203 1.00 0.00 C ATOM 441 OG SER A 33 7.746 1.413 -3.576 1.00 0.00 O ATOM 0 H SER A 33 6.948 -0.529 -0.307 1.00 0.00 H new ATOM 0 HA SER A 33 5.700 0.069 -2.817 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.726 -0.132 -2.634 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.868 -0.574 -4.096 1.00 0.00 H new ATOM 0 HG SER A 33 6.958 1.826 -3.164 1.00 0.00 H new ATOM 447 N LEU A 34 5.266 -2.357 -2.677 1.00 0.00 N ATOM 448 CA LEU A 34 5.000 -3.791 -2.700 1.00 0.00 C ATOM 449 C LEU A 34 4.849 -4.295 -4.132 1.00 0.00 C ATOM 450 O LEU A 34 5.086 -3.557 -5.089 1.00 0.00 O ATOM 451 CB LEU A 34 3.736 -4.109 -1.900 1.00 0.00 C ATOM 452 CG LEU A 34 3.525 -3.290 -0.626 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.218 -3.679 0.048 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.695 -3.477 0.329 1.00 0.00 C ATOM 0 H LEU A 34 4.467 -1.776 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 34 5.849 -4.299 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.873 -3.963 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.757 -5.165 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 34 3.470 -2.236 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.085 -3.086 0.953 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.388 -3.493 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.244 -4.737 0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.527 -2.887 1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.782 -4.530 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.615 -3.148 -0.154 1.00 0.00 H new ATOM 466 N CYS A 35 4.451 -5.555 -4.272 1.00 0.00 N ATOM 467 CA CYS A 35 4.266 -6.157 -5.587 1.00 0.00 C ATOM 468 C CYS A 35 2.925 -5.747 -6.189 1.00 0.00 C ATOM 469 O CYS A 35 2.196 -4.939 -5.614 1.00 0.00 O ATOM 470 CB CYS A 35 4.349 -7.682 -5.488 1.00 0.00 C ATOM 471 SG CYS A 35 5.816 -8.290 -4.595 1.00 0.00 S ATOM 0 H CYS A 35 4.250 -6.179 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 35 5.062 -5.798 -6.240 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.454 -8.052 -4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.350 -8.101 -6.494 1.00 0.00 H new ATOM 0 HG CYS A 35 5.634 -8.150 -3.315 1.00 0.00 H new ATOM 476 N ARG A 36 2.607 -6.312 -7.349 1.00 0.00 N ATOM 477 CA ARG A 36 1.355 -6.005 -8.030 1.00 0.00 C ATOM 478 C ARG A 36 0.260 -6.986 -7.622 1.00 0.00 C ATOM 479 O ARG A 36 -0.928 -6.672 -7.695 1.00 0.00 O ATOM 480 CB ARG A 36 1.551 -6.045 -9.546 1.00 0.00 C ATOM 481 CG ARG A 36 1.677 -7.452 -10.107 1.00 0.00 C ATOM 482 CD ARG A 36 2.276 -7.442 -11.505 1.00 0.00 C ATOM 483 NE ARG A 36 2.426 -8.791 -12.046 1.00 0.00 N ATOM 484 CZ ARG A 36 1.405 -9.536 -12.455 1.00 0.00 C ATOM 485 NH1 ARG A 36 0.168 -9.066 -12.386 1.00 0.00 N ATOM 486 NH2 ARG A 36 1.622 -10.754 -12.935 1.00 0.00 N ATOM 0 H ARG A 36 3.199 -6.985 -7.837 1.00 0.00 H new ATOM 0 HA ARG A 36 1.048 -5.001 -7.737 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.709 -5.546 -10.026 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.446 -5.479 -9.803 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.301 -8.054 -9.447 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.695 -7.924 -10.134 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.640 -6.854 -12.167 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.249 -6.952 -11.479 1.00 0.00 H new ATOM 0 HE ARG A 36 3.366 -9.182 -12.113 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.002 -8.130 -12.018 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.614 -9.640 -12.701 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.573 -11.119 -12.990 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.838 -11.326 -13.249 1.00 0.00 H new ATOM 500 N ALA A 37 0.668 -8.176 -7.193 1.00 0.00 N ATOM 501 CA ALA A 37 -0.278 -9.202 -6.772 1.00 0.00 C ATOM 502 C ALA A 37 -0.670 -9.021 -5.310 1.00 0.00 C ATOM 503 O ALA A 37 -1.834 -9.188 -4.943 1.00 0.00 O ATOM 504 CB ALA A 37 0.313 -10.587 -6.995 1.00 0.00 C ATOM 0 H ALA A 37 1.647 -8.453 -7.128 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.179 -9.101 -7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.404 -11.344 -6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.536 -10.721 -8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.230 -10.689 -6.415 1.00 0.00 H new ATOM 510 N CYS A 38 0.308 -8.679 -4.478 1.00 0.00 N ATOM 511 CA CYS A 38 0.066 -8.476 -3.055 1.00 0.00 C ATOM 512 C CYS A 38 -0.888 -7.307 -2.826 1.00 0.00 C ATOM 513 O CYS A 38 -1.585 -7.250 -1.813 1.00 0.00 O ATOM 514 CB CYS A 38 1.385 -8.223 -2.322 1.00 0.00 C ATOM 515 SG CYS A 38 2.682 -9.451 -2.682 1.00 0.00 S ATOM 0 H CYS A 38 1.276 -8.537 -4.765 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.394 -9.381 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.753 -7.232 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.196 -8.214 -1.249 1.00 0.00 H new ATOM 0 HG CYS A 38 3.818 -9.034 -2.208 1.00 0.00 H new ATOM 520 N ILE A 39 -0.914 -6.378 -3.776 1.00 0.00 N ATOM 521 CA ILE A 39 -1.782 -5.211 -3.679 1.00 0.00 C ATOM 522 C ILE A 39 -3.158 -5.500 -4.269 1.00 0.00 C ATOM 523 O ILE A 39 -4.175 -5.401 -3.581 1.00 0.00 O ATOM 524 CB ILE A 39 -1.172 -3.994 -4.399 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.196 -3.654 -3.804 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.109 -2.799 -4.305 1.00 0.00 C ATOM 527 CD1 ILE A 39 0.925 -2.560 -4.552 1.00 0.00 C ATOM 0 H ILE A 39 -0.344 -6.411 -4.621 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.885 -4.981 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.037 -4.243 -5.451 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.066 -3.349 -2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.814 -4.552 -3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.664 -1.947 -4.818 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.062 -3.047 -4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.273 -2.546 -3.257 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.887 -2.371 -4.075 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.087 -2.871 -5.584 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.328 -1.648 -4.537 1.00 0.00 H new ATOM 539 N THR A 40 -3.184 -5.860 -5.549 1.00 0.00 N ATOM 540 CA THR A 40 -4.435 -6.164 -6.232 1.00 0.00 C ATOM 541 C THR A 40 -5.232 -7.221 -5.476 1.00 0.00 C ATOM 542 O THR A 40 -4.747 -7.801 -4.504 1.00 0.00 O ATOM 543 CB THR A 40 -4.184 -6.658 -7.669 1.00 0.00 C ATOM 544 OG1 THR A 40 -5.423 -6.741 -8.382 1.00 0.00 O ATOM 545 CG2 THR A 40 -3.505 -8.019 -7.663 1.00 0.00 C ATOM 0 H THR A 40 -2.352 -5.948 -6.133 1.00 0.00 H new ATOM 0 HA THR A 40 -5.008 -5.238 -6.268 1.00 0.00 H new ATOM 0 HB THR A 40 -3.527 -5.944 -8.165 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.255 -7.054 -9.295 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.338 -8.347 -8.689 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.549 -7.946 -7.145 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.141 -8.741 -7.150 1.00 0.00 H new ATOM 553 N VAL A 41 -6.457 -7.468 -5.928 1.00 0.00 N ATOM 554 CA VAL A 41 -7.321 -8.457 -5.294 1.00 0.00 C ATOM 555 C VAL A 41 -7.738 -9.538 -6.285 1.00 0.00 C ATOM 556 O VAL A 41 -8.107 -9.243 -7.422 1.00 0.00 O ATOM 557 CB VAL A 41 -8.584 -7.803 -4.703 1.00 0.00 C ATOM 558 CG1 VAL A 41 -9.413 -7.154 -5.801 1.00 0.00 C ATOM 559 CG2 VAL A 41 -9.406 -8.829 -3.939 1.00 0.00 C ATOM 0 H VAL A 41 -6.874 -6.997 -6.731 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.745 -8.910 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.277 -7.024 -4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.301 -6.697 -5.364 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.819 -6.388 -6.301 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.713 -7.911 -6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.295 -8.350 -3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.705 -9.631 -4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.808 -9.242 -3.127 1.00 0.00 H new ATOM 735 N SER A 54 -8.037 -3.068 -0.346 1.00 0.00 N ATOM 736 CA SER A 54 -6.656 -3.348 0.029 1.00 0.00 C ATOM 737 C SER A 54 -5.940 -2.070 0.457 1.00 0.00 C ATOM 738 O SER A 54 -5.924 -1.080 -0.274 1.00 0.00 O ATOM 739 CB SER A 54 -5.911 -3.997 -1.139 1.00 0.00 C ATOM 740 OG SER A 54 -6.349 -3.472 -2.379 1.00 0.00 O ATOM 0 HA SER A 54 -6.666 -4.038 0.873 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.840 -3.830 -1.028 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.069 -5.075 -1.121 1.00 0.00 H new ATOM 0 HG SER A 54 -7.215 -3.028 -2.259 1.00 0.00 H new ATOM 746 N SER A 55 -5.347 -2.102 1.646 1.00 0.00 N ATOM 747 CA SER A 55 -4.632 -0.946 2.174 1.00 0.00 C ATOM 748 C SER A 55 -3.268 -1.356 2.723 1.00 0.00 C ATOM 749 O SER A 55 -3.106 -2.452 3.260 1.00 0.00 O ATOM 750 CB SER A 55 -5.454 -0.270 3.273 1.00 0.00 C ATOM 751 OG SER A 55 -6.634 0.308 2.744 1.00 0.00 O ATOM 0 H SER A 55 -5.347 -2.915 2.262 1.00 0.00 H new ATOM 0 HA SER A 55 -4.479 -0.240 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 55 -5.715 -1.001 4.038 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.854 0.500 3.759 1.00 0.00 H new ATOM 0 HG SER A 55 -7.143 0.732 3.466 1.00 0.00 H new ATOM 757 N CYS A 56 -2.290 -0.467 2.584 1.00 0.00 N ATOM 758 CA CYS A 56 -0.940 -0.734 3.064 1.00 0.00 C ATOM 759 C CYS A 56 -0.962 -1.205 4.515 1.00 0.00 C ATOM 760 O CYS A 56 -1.230 -0.437 5.440 1.00 0.00 O ATOM 761 CB CYS A 56 -0.074 0.521 2.937 1.00 0.00 C ATOM 762 SG CYS A 56 1.709 0.220 3.161 1.00 0.00 S ATOM 0 H CYS A 56 -2.408 0.445 2.143 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.513 -1.526 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.236 0.963 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.403 1.253 3.674 1.00 0.00 H new ATOM 0 HG CYS A 56 2.382 1.218 2.671 1.00 0.00 H new ATOM 767 N PRO A 57 -0.673 -2.498 4.722 1.00 0.00 N ATOM 768 CA PRO A 57 -0.651 -3.101 6.058 1.00 0.00 C ATOM 769 C PRO A 57 0.518 -2.604 6.900 1.00 0.00 C ATOM 770 O PRO A 57 0.597 -2.881 8.097 1.00 0.00 O ATOM 771 CB PRO A 57 -0.505 -4.597 5.769 1.00 0.00 C ATOM 772 CG PRO A 57 0.157 -4.663 4.436 1.00 0.00 C ATOM 773 CD PRO A 57 -0.343 -3.471 3.667 1.00 0.00 C ATOM 0 HA PRO A 57 -1.542 -2.849 6.634 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.095 -5.091 6.534 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.475 -5.094 5.754 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.242 -4.635 4.537 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.092 -5.592 3.922 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.416 -3.084 2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.215 -3.720 3.063 1.00 0.00 H new ATOM 781 N VAL A 58 1.426 -1.868 6.267 1.00 0.00 N ATOM 782 CA VAL A 58 2.592 -1.330 6.959 1.00 0.00 C ATOM 783 C VAL A 58 2.228 -0.090 7.768 1.00 0.00 C ATOM 784 O VAL A 58 2.429 -0.046 8.982 1.00 0.00 O ATOM 785 CB VAL A 58 3.716 -0.972 5.969 1.00 0.00 C ATOM 786 CG1 VAL A 58 4.976 -0.562 6.717 1.00 0.00 C ATOM 787 CG2 VAL A 58 3.997 -2.141 5.036 1.00 0.00 C ATOM 0 H VAL A 58 1.377 -1.631 5.276 1.00 0.00 H new ATOM 0 HA VAL A 58 2.947 -2.109 7.634 1.00 0.00 H new ATOM 0 HB VAL A 58 3.389 -0.126 5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.759 -0.313 6.001 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.763 0.307 7.339 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.310 -1.386 7.347 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.794 -1.870 4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.304 -3.008 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.095 -2.383 4.474 1.00 0.00 H new ATOM 797 N CYS A 59 1.690 0.916 7.087 1.00 0.00 N ATOM 798 CA CYS A 59 1.296 2.159 7.741 1.00 0.00 C ATOM 799 C CYS A 59 -0.210 2.378 7.631 1.00 0.00 C ATOM 800 O CYS A 59 -0.855 2.815 8.582 1.00 0.00 O ATOM 801 CB CYS A 59 2.042 3.343 7.122 1.00 0.00 C ATOM 802 SG CYS A 59 1.956 3.408 5.304 1.00 0.00 S ATOM 0 H CYS A 59 1.517 0.895 6.082 1.00 0.00 H new ATOM 0 HA CYS A 59 1.558 2.085 8.796 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.633 4.268 7.528 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.088 3.297 7.424 1.00 0.00 H new ATOM 0 HG CYS A 59 2.030 2.203 4.823 1.00 0.00 H new ATOM 807 N GLY A 60 -0.764 2.070 6.462 1.00 0.00 N ATOM 808 CA GLY A 60 -2.189 2.239 6.248 1.00 0.00 C ATOM 809 C GLY A 60 -2.527 3.580 5.627 1.00 0.00 C ATOM 810 O GLY A 60 -2.737 4.565 6.336 1.00 0.00 O ATOM 0 H GLY A 60 -0.251 1.706 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.553 1.441 5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.710 2.141 7.200 1.00 0.00 H new ATOM 814 N ILE A 61 -2.577 3.619 4.300 1.00 0.00 N ATOM 815 CA ILE A 61 -2.891 4.849 3.584 1.00 0.00 C ATOM 816 C ILE A 61 -3.630 4.555 2.283 1.00 0.00 C ATOM 817 O ILE A 61 -3.074 3.957 1.362 1.00 0.00 O ATOM 818 CB ILE A 61 -1.618 5.656 3.266 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.870 5.999 4.556 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.970 6.922 2.499 1.00 0.00 C ATOM 821 CD1 ILE A 61 0.402 6.785 4.326 1.00 0.00 C ATOM 0 H ILE A 61 -2.404 2.813 3.699 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.532 5.439 4.238 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.966 5.046 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.529 6.573 5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.627 5.076 5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.060 7.481 2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.464 6.656 1.564 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.639 7.538 3.100 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.879 6.993 5.284 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.080 6.205 3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.164 7.725 3.828 1.00 0.00 H new ATOM 833 N SER A 62 -4.888 4.981 2.215 1.00 0.00 N ATOM 834 CA SER A 62 -5.705 4.761 1.027 1.00 0.00 C ATOM 835 C SER A 62 -4.984 5.247 -0.226 1.00 0.00 C ATOM 836 O SER A 62 -4.842 6.450 -0.447 1.00 0.00 O ATOM 837 CB SER A 62 -7.049 5.480 1.168 1.00 0.00 C ATOM 838 OG SER A 62 -7.416 5.613 2.530 1.00 0.00 O ATOM 0 H SER A 62 -5.363 5.480 2.968 1.00 0.00 H new ATOM 0 HA SER A 62 -5.882 3.690 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.988 6.466 0.707 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.820 4.925 0.633 1.00 0.00 H new ATOM 0 HG SER A 62 -8.277 6.077 2.593 1.00 0.00 H new ATOM 844 N TYR A 63 -4.531 4.304 -1.044 1.00 0.00 N ATOM 845 CA TYR A 63 -3.823 4.634 -2.274 1.00 0.00 C ATOM 846 C TYR A 63 -4.759 4.570 -3.477 1.00 0.00 C ATOM 847 O TYR A 63 -5.624 3.697 -3.559 1.00 0.00 O ATOM 848 CB TYR A 63 -2.644 3.681 -2.481 1.00 0.00 C ATOM 849 CG TYR A 63 -3.023 2.220 -2.385 1.00 0.00 C ATOM 850 CD1 TYR A 63 -3.647 1.574 -3.445 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.758 1.487 -1.236 1.00 0.00 C ATOM 852 CE1 TYR A 63 -3.996 0.240 -3.363 1.00 0.00 C ATOM 853 CE2 TYR A 63 -3.102 0.152 -1.145 1.00 0.00 C ATOM 854 CZ TYR A 63 -3.721 -0.467 -2.211 1.00 0.00 C ATOM 855 OH TYR A 63 -4.066 -1.796 -2.124 1.00 0.00 O ATOM 0 H TYR A 63 -4.642 3.304 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.447 5.653 -2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.202 3.870 -3.460 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -1.877 3.898 -1.738 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -3.863 2.124 -4.349 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.275 1.969 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.481 -0.247 -4.196 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.887 -0.404 -0.244 1.00 0.00 H new ATOM 0 HH TYR A 63 -5.001 -1.910 -2.394 1.00 0.00 H new ATOM 865 N SER A 64 -4.581 5.501 -4.408 1.00 0.00 N ATOM 866 CA SER A 64 -5.411 5.554 -5.605 1.00 0.00 C ATOM 867 C SER A 64 -4.930 4.547 -6.645 1.00 0.00 C ATOM 868 O SER A 64 -3.752 4.518 -7.000 1.00 0.00 O ATOM 869 CB SER A 64 -5.397 6.964 -6.200 1.00 0.00 C ATOM 870 OG SER A 64 -6.612 7.246 -6.872 1.00 0.00 O ATOM 0 H SER A 64 -3.869 6.229 -4.356 1.00 0.00 H new ATOM 0 HA SER A 64 -6.431 5.297 -5.320 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.238 7.695 -5.407 1.00 0.00 H new ATOM 0 HB3 SER A 64 -4.563 7.061 -6.895 1.00 0.00 H new ATOM 0 HG SER A 64 -6.579 8.153 -7.242 1.00 0.00 H new