USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 354 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 302 CYS SG : rot 167:sc= 0.774 USER MOD Set 1.2: A 305 CYS SG : rot -66:sc= 0.0253 USER MOD Set 1.3: A 307 SER OG : rot 49:sc= 0.338 USER MOD Set 1.4: A 308 SER OG : rot 146:sc= 0.921 USER MOD Set 1.5: A 322 SER OG : rot 180:sc= 0.159 USER MOD Set 1.6: A 323 CYS SG : rot 94:sc= 2.05 USER MOD Set 1.7: A 326 CYS SG : rot 147:sc= 0.0427 USER MOD Set 2.1: A 317 CYS SG : rot -101:sc= 2.21 USER MOD Set 2.2: A 319 HIS : no HE2:sc= -0.905 K(o=0.26,f=-0.83) USER MOD Set 2.3: A 336 CYS SG : rot 145:sc= 0.217 USER MOD Set 2.4: A 339 CYS SG : rot 156:sc= -0.193 USER MOD Set 2.5: A 341 GLN : amide:sc= -1.08 K(o=0.26,f=-4.7!) USER MOD Single : A 300 SER OG : rot 27:sc= 0.347 USER MOD Single : A 310 LYS NZ :NH3+ -148:sc= -0.376 (180deg=-0.732) USER MOD Single : A 311 SER OG : rot 180:sc= 0 USER MOD Single : A 312 CYS SG : rot 9:sc= 0.297 USER MOD Single : A 321 CYS SG : rot 66:sc= -0.137 USER MOD Single : A 324 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 327 TYR OH : rot 180:sc= 0 USER MOD Single : A 334 LYS NZ :NH3+ 171:sc= 0.551 (180deg=0.49) USER MOD Single : A 335 LYS NZ :NH3+ 137:sc= 0.064 (180deg=-0.996) USER MOD Single : A 344 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N SER A 300 16.191 12.383 -14.811 1.00 3.12 N ATOM 63 CA SER A 300 16.676 13.173 -13.718 1.00 12.04 C ATOM 64 C SER A 300 17.331 12.166 -12.833 1.00 55.23 C ATOM 65 O SER A 300 17.497 11.021 -13.246 1.00 3.53 O ATOM 66 CB SER A 300 15.544 13.900 -12.952 1.00 32.21 C ATOM 67 OG SER A 300 14.551 14.359 -13.885 1.00 2.40 O ATOM 0 HA SER A 300 17.339 13.968 -14.060 1.00 12.04 H new ATOM 0 HB2 SER A 300 15.091 13.226 -12.225 1.00 32.21 H new ATOM 0 HB3 SER A 300 15.951 14.743 -12.394 1.00 32.21 H new ATOM 0 HG SER A 300 14.554 13.781 -14.677 1.00 2.40 H new ATOM 73 N ALA A 301 17.729 12.538 -11.611 1.00 41.01 N ATOM 74 CA ALA A 301 18.426 11.590 -10.754 1.00 13.55 C ATOM 75 C ALA A 301 17.485 10.482 -10.369 1.00 40.31 C ATOM 76 O ALA A 301 16.340 10.722 -9.982 1.00 4.35 O ATOM 77 CB ALA A 301 19.004 12.204 -9.452 1.00 62.14 C ATOM 0 H ALA A 301 17.583 13.463 -11.207 1.00 41.01 H new ATOM 0 HA ALA A 301 19.272 11.231 -11.340 1.00 13.55 H new ATOM 0 HB1 ALA A 301 19.506 11.427 -8.875 1.00 62.14 H new ATOM 0 HB2 ALA A 301 19.719 12.987 -9.705 1.00 62.14 H new ATOM 0 HB3 ALA A 301 18.194 12.630 -8.860 1.00 62.14 H new ATOM 83 N CYS A 302 17.972 9.218 -10.507 1.00 65.22 N ATOM 84 CA CYS A 302 17.250 8.012 -10.087 1.00 52.23 C ATOM 85 C CYS A 302 16.918 8.225 -8.638 1.00 22.22 C ATOM 86 O CYS A 302 17.820 8.256 -7.823 1.00 13.50 O ATOM 87 CB CYS A 302 18.160 6.742 -10.234 1.00 40.05 C ATOM 88 SG CYS A 302 17.496 5.176 -9.520 1.00 41.41 S ATOM 0 H CYS A 302 18.885 9.020 -10.917 1.00 65.22 H new ATOM 0 HA CYS A 302 16.362 7.851 -10.698 1.00 52.23 H new ATOM 0 HB2 CYS A 302 18.353 6.580 -11.294 1.00 40.05 H new ATOM 0 HB3 CYS A 302 19.120 6.953 -9.764 1.00 40.05 H new ATOM 0 HG CYS A 302 18.198 4.170 -9.952 1.00 41.41 H new ATOM 93 N VAL A 303 15.605 8.189 -8.303 1.00 60.23 N ATOM 94 CA VAL A 303 15.105 8.690 -7.019 1.00 1.53 C ATOM 95 C VAL A 303 15.566 7.834 -5.863 1.00 55.21 C ATOM 96 O VAL A 303 15.504 8.252 -4.726 1.00 64.33 O ATOM 97 CB VAL A 303 13.587 8.789 -6.975 1.00 31.35 C ATOM 98 CG1 VAL A 303 13.111 9.610 -8.188 1.00 0.51 C ATOM 99 CG2 VAL A 303 12.964 7.378 -6.957 1.00 21.51 C ATOM 0 H VAL A 303 14.878 7.815 -8.913 1.00 60.23 H new ATOM 0 HA VAL A 303 15.522 9.692 -6.922 1.00 1.53 H new ATOM 0 HB VAL A 303 13.265 9.294 -6.064 1.00 31.35 H new ATOM 0 HG11 VAL A 303 12.024 9.689 -8.170 1.00 0.51 H new ATOM 0 HG12 VAL A 303 13.548 10.608 -8.146 1.00 0.51 H new ATOM 0 HG13 VAL A 303 13.423 9.115 -9.108 1.00 0.51 H new ATOM 0 HG21 VAL A 303 11.878 7.460 -6.925 1.00 21.51 H new ATOM 0 HG22 VAL A 303 13.261 6.838 -7.856 1.00 21.51 H new ATOM 0 HG23 VAL A 303 13.313 6.838 -6.077 1.00 21.51 H new ATOM 109 N VAL A 304 16.031 6.619 -6.144 1.00 52.44 N ATOM 110 CA VAL A 304 16.426 5.731 -5.077 1.00 52.14 C ATOM 111 C VAL A 304 17.891 5.959 -4.748 1.00 61.13 C ATOM 112 O VAL A 304 18.242 6.143 -3.603 1.00 1.01 O ATOM 113 CB VAL A 304 16.219 4.254 -5.425 1.00 44.11 C ATOM 114 CG1 VAL A 304 15.777 3.513 -4.157 1.00 12.12 C ATOM 115 CG2 VAL A 304 15.162 4.134 -6.549 1.00 53.52 C ATOM 0 H VAL A 304 16.139 6.241 -7.085 1.00 52.44 H new ATOM 0 HA VAL A 304 15.791 5.958 -4.221 1.00 52.14 H new ATOM 0 HB VAL A 304 17.145 3.807 -5.788 1.00 44.11 H new ATOM 0 HG11 VAL A 304 15.625 2.458 -4.386 1.00 12.12 H new ATOM 0 HG12 VAL A 304 16.547 3.610 -3.392 1.00 12.12 H new ATOM 0 HG13 VAL A 304 14.845 3.943 -3.791 1.00 12.12 H new ATOM 0 HG21 VAL A 304 15.013 3.083 -6.798 1.00 53.52 H new ATOM 0 HG22 VAL A 304 14.219 4.563 -6.209 1.00 53.52 H new ATOM 0 HG23 VAL A 304 15.508 4.671 -7.432 1.00 53.52 H new ATOM 125 N CYS A 305 18.778 5.987 -5.766 1.00 63.32 N ATOM 126 CA CYS A 305 20.210 6.045 -5.469 1.00 41.05 C ATOM 127 C CYS A 305 20.674 7.497 -5.396 1.00 43.21 C ATOM 128 O CYS A 305 21.395 7.869 -4.490 1.00 62.24 O ATOM 129 CB CYS A 305 21.101 5.215 -6.468 1.00 12.01 C ATOM 130 SG CYS A 305 20.865 5.636 -8.248 1.00 4.10 S ATOM 0 H CYS A 305 18.535 5.971 -6.757 1.00 63.32 H new ATOM 0 HA CYS A 305 20.344 5.571 -4.497 1.00 41.05 H new ATOM 0 HB2 CYS A 305 22.149 5.366 -6.209 1.00 12.01 H new ATOM 0 HB3 CYS A 305 20.888 4.155 -6.328 1.00 12.01 H new ATOM 0 HG CYS A 305 19.661 5.310 -8.615 1.00 4.10 H new ATOM 135 N LEU A 306 20.276 8.319 -6.414 1.00 53.52 N ATOM 136 CA LEU A 306 20.595 9.765 -6.488 1.00 3.23 C ATOM 137 C LEU A 306 22.002 9.900 -7.025 1.00 5.21 C ATOM 138 O LEU A 306 22.716 10.850 -6.711 1.00 41.44 O ATOM 139 CB LEU A 306 20.488 10.597 -5.151 1.00 40.53 C ATOM 140 CG LEU A 306 19.059 10.711 -4.541 1.00 54.35 C ATOM 141 CD1 LEU A 306 17.960 10.964 -5.580 1.00 61.24 C ATOM 142 CD2 LEU A 306 18.710 9.552 -3.595 1.00 13.34 C ATOM 0 H LEU A 306 19.723 7.988 -7.205 1.00 53.52 H new ATOM 0 HA LEU A 306 19.826 10.191 -7.132 1.00 3.23 H new ATOM 0 HB2 LEU A 306 21.145 10.144 -4.409 1.00 40.53 H new ATOM 0 HB3 LEU A 306 20.865 11.602 -5.339 1.00 40.53 H new ATOM 0 HG LEU A 306 19.095 11.610 -3.926 1.00 54.35 H new ATOM 0 HD11 LEU A 306 16.994 11.031 -5.079 1.00 61.24 H new ATOM 0 HD12 LEU A 306 18.163 11.898 -6.104 1.00 61.24 H new ATOM 0 HD13 LEU A 306 17.941 10.143 -6.296 1.00 61.24 H new ATOM 0 HD21 LEU A 306 17.702 9.692 -3.205 1.00 13.34 H new ATOM 0 HD22 LEU A 306 18.760 8.610 -4.140 1.00 13.34 H new ATOM 0 HD23 LEU A 306 19.420 9.531 -2.768 1.00 13.34 H new ATOM 154 N SER A 307 22.422 8.931 -7.854 1.00 32.34 N ATOM 155 CA SER A 307 23.753 8.952 -8.429 1.00 55.11 C ATOM 156 C SER A 307 23.594 8.826 -9.915 1.00 41.01 C ATOM 157 O SER A 307 24.107 9.627 -10.674 1.00 35.33 O ATOM 158 CB SER A 307 24.645 7.781 -7.926 1.00 0.31 C ATOM 159 OG SER A 307 23.838 6.791 -7.272 1.00 34.14 O ATOM 0 H SER A 307 21.853 8.132 -8.133 1.00 32.34 H new ATOM 0 HA SER A 307 24.244 9.879 -8.134 1.00 55.11 H new ATOM 0 HB2 SER A 307 25.176 7.332 -8.765 1.00 0.31 H new ATOM 0 HB3 SER A 307 25.400 8.159 -7.237 1.00 0.31 H new ATOM 0 HG SER A 307 23.070 6.569 -7.838 1.00 34.14 H new ATOM 165 N SER A 308 22.842 7.796 -10.348 1.00 61.13 N ATOM 166 CA SER A 308 22.655 7.542 -11.759 1.00 35.51 C ATOM 167 C SER A 308 21.367 8.189 -12.135 1.00 24.53 C ATOM 168 O SER A 308 20.488 8.381 -11.265 1.00 72.34 O ATOM 169 CB SER A 308 22.543 6.032 -12.101 1.00 4.12 C ATOM 170 OG SER A 308 21.841 5.312 -11.064 1.00 60.11 O ATOM 0 H SER A 308 22.363 7.139 -9.732 1.00 61.13 H new ATOM 0 HA SER A 308 23.519 7.930 -12.298 1.00 35.51 H new ATOM 0 HB2 SER A 308 22.021 5.909 -13.050 1.00 4.12 H new ATOM 0 HB3 SER A 308 23.540 5.610 -12.229 1.00 4.12 H new ATOM 0 HG SER A 308 21.322 4.584 -11.465 1.00 60.11 H new ATOM 176 N PHE A 309 21.182 8.481 -13.437 1.00 52.35 N ATOM 177 CA PHE A 309 19.941 9.058 -13.906 1.00 15.31 C ATOM 178 C PHE A 309 18.907 7.952 -13.906 1.00 53.04 C ATOM 179 O PHE A 309 19.227 6.753 -13.765 1.00 11.05 O ATOM 180 CB PHE A 309 20.012 9.597 -15.371 1.00 5.01 C ATOM 181 CG PHE A 309 20.727 10.918 -15.558 1.00 44.54 C ATOM 182 CD1 PHE A 309 20.442 12.009 -14.757 1.00 3.12 C ATOM 183 CD2 PHE A 309 21.662 11.069 -16.563 1.00 33.21 C ATOM 184 CE1 PHE A 309 21.076 13.210 -14.958 1.00 54.11 C ATOM 185 CE2 PHE A 309 22.297 12.270 -16.756 1.00 40.42 C ATOM 186 CZ PHE A 309 22.003 13.340 -15.956 1.00 60.35 C ATOM 0 H PHE A 309 21.879 8.323 -14.165 1.00 52.35 H new ATOM 0 HA PHE A 309 19.706 9.896 -13.250 1.00 15.31 H new ATOM 0 HB2 PHE A 309 20.507 8.848 -15.989 1.00 5.01 H new ATOM 0 HB3 PHE A 309 18.995 9.700 -15.749 1.00 5.01 H new ATOM 0 HD1 PHE A 309 19.713 11.915 -13.965 1.00 3.12 H new ATOM 0 HD2 PHE A 309 21.896 10.232 -17.204 1.00 33.21 H new ATOM 0 HE1 PHE A 309 20.842 14.055 -14.327 1.00 54.11 H new ATOM 0 HE2 PHE A 309 23.031 12.371 -17.542 1.00 40.42 H new ATOM 0 HZ PHE A 309 22.501 14.285 -16.112 1.00 60.35 H new ATOM 196 N LYS A 310 17.632 8.344 -13.984 1.00 32.30 N ATOM 197 CA LYS A 310 16.561 7.398 -14.086 1.00 34.31 C ATOM 198 C LYS A 310 16.412 7.075 -15.537 1.00 32.34 C ATOM 199 O LYS A 310 16.482 7.950 -16.387 1.00 3.50 O ATOM 200 CB LYS A 310 15.203 7.925 -13.562 1.00 2.30 C ATOM 201 CG LYS A 310 14.989 9.424 -13.779 1.00 31.25 C ATOM 202 CD LYS A 310 13.547 9.784 -14.108 1.00 21.25 C ATOM 203 CE LYS A 310 13.079 11.106 -13.499 1.00 52.41 C ATOM 204 NZ LYS A 310 13.180 11.070 -12.018 1.00 3.02 N ATOM 0 H LYS A 310 17.334 9.320 -13.977 1.00 32.30 H new ATOM 0 HA LYS A 310 16.813 6.536 -13.469 1.00 34.31 H new ATOM 0 HB2 LYS A 310 14.399 7.379 -14.055 1.00 2.30 H new ATOM 0 HB3 LYS A 310 15.128 7.709 -12.496 1.00 2.30 H new ATOM 0 HG2 LYS A 310 15.295 9.961 -12.881 1.00 31.25 H new ATOM 0 HG3 LYS A 310 15.635 9.763 -14.589 1.00 31.25 H new ATOM 0 HD2 LYS A 310 13.435 9.835 -15.191 1.00 21.25 H new ATOM 0 HD3 LYS A 310 12.895 8.984 -13.757 1.00 21.25 H new ATOM 0 HE2 LYS A 310 13.683 11.925 -13.889 1.00 52.41 H new ATOM 0 HE3 LYS A 310 12.048 11.302 -13.793 1.00 52.41 H new ATOM 0 HZ1 LYS A 310 12.425 11.654 -11.604 1.00 3.02 H new ATOM 0 HZ2 LYS A 310 13.080 10.089 -11.687 1.00 3.02 H new ATOM 0 HZ3 LYS A 310 14.106 11.442 -11.724 1.00 3.02 H new ATOM 218 N SER A 311 16.250 5.796 -15.838 1.00 11.14 N ATOM 219 CA SER A 311 16.108 5.352 -17.190 1.00 22.54 C ATOM 220 C SER A 311 15.162 4.198 -17.157 1.00 32.23 C ATOM 221 O SER A 311 15.345 3.217 -17.859 1.00 4.30 O ATOM 222 CB SER A 311 17.436 4.879 -17.823 1.00 2.43 C ATOM 223 OG SER A 311 18.505 5.751 -17.443 1.00 54.22 O ATOM 0 H SER A 311 16.215 5.049 -15.144 1.00 11.14 H new ATOM 0 HA SER A 311 15.755 6.187 -17.796 1.00 22.54 H new ATOM 0 HB2 SER A 311 17.657 3.861 -17.503 1.00 2.43 H new ATOM 0 HB3 SER A 311 17.342 4.859 -18.909 1.00 2.43 H new ATOM 0 HG SER A 311 19.341 5.440 -17.849 1.00 54.22 H new ATOM 229 N CYS A 312 14.155 4.274 -16.285 1.00 60.44 N ATOM 230 CA CYS A 312 13.205 3.201 -16.188 1.00 23.43 C ATOM 231 C CYS A 312 11.892 3.804 -15.865 1.00 41.45 C ATOM 232 O CYS A 312 11.727 4.495 -14.823 1.00 72.14 O ATOM 233 CB CYS A 312 13.527 2.172 -15.082 1.00 35.42 C ATOM 234 SG CYS A 312 14.968 1.136 -15.476 1.00 32.40 S ATOM 0 H CYS A 312 13.990 5.058 -15.653 1.00 60.44 H new ATOM 0 HA CYS A 312 13.224 2.666 -17.138 1.00 23.43 H new ATOM 0 HB2 CYS A 312 13.710 2.698 -14.145 1.00 35.42 H new ATOM 0 HB3 CYS A 312 12.659 1.532 -14.924 1.00 35.42 H new ATOM 0 HG CYS A 312 15.558 1.599 -16.538 1.00 32.40 H new ATOM 240 N VAL A 313 10.931 3.564 -16.776 1.00 23.14 N ATOM 241 CA VAL A 313 9.586 3.989 -16.619 1.00 42.01 C ATOM 242 C VAL A 313 8.903 2.801 -16.040 1.00 22.21 C ATOM 243 O VAL A 313 9.045 1.691 -16.548 1.00 72.23 O ATOM 244 CB VAL A 313 8.908 4.324 -17.942 1.00 21.50 C ATOM 245 CG1 VAL A 313 7.605 5.106 -17.671 1.00 43.32 C ATOM 246 CG2 VAL A 313 9.892 5.113 -18.829 1.00 23.42 C ATOM 0 H VAL A 313 11.101 3.059 -17.646 1.00 23.14 H new ATOM 0 HA VAL A 313 9.541 4.893 -16.012 1.00 42.01 H new ATOM 0 HB VAL A 313 8.636 3.414 -18.476 1.00 21.50 H new ATOM 0 HG11 VAL A 313 7.121 5.345 -18.618 1.00 43.32 H new ATOM 0 HG12 VAL A 313 6.935 4.497 -17.064 1.00 43.32 H new ATOM 0 HG13 VAL A 313 7.838 6.029 -17.139 1.00 43.32 H new ATOM 0 HG21 VAL A 313 9.413 5.356 -19.777 1.00 23.42 H new ATOM 0 HG22 VAL A 313 10.181 6.034 -18.322 1.00 23.42 H new ATOM 0 HG23 VAL A 313 10.779 4.508 -19.015 1.00 23.42 H new ATOM 256 N PHE A 314 8.184 2.990 -14.953 1.00 53.34 N ATOM 257 CA PHE A 314 7.507 1.895 -14.333 1.00 71.45 C ATOM 258 C PHE A 314 6.137 1.882 -14.890 1.00 24.23 C ATOM 259 O PHE A 314 5.351 2.839 -14.672 1.00 41.12 O ATOM 260 CB PHE A 314 7.431 2.012 -12.798 1.00 11.23 C ATOM 261 CG PHE A 314 8.743 1.728 -12.098 1.00 73.15 C ATOM 262 CD1 PHE A 314 9.126 2.465 -10.994 1.00 13.03 C ATOM 263 CD2 PHE A 314 9.587 0.715 -12.543 1.00 54.02 C ATOM 264 CE1 PHE A 314 10.314 2.194 -10.355 1.00 25.54 C ATOM 265 CE2 PHE A 314 10.767 0.458 -11.901 1.00 54.21 C ATOM 266 CZ PHE A 314 11.131 1.193 -10.810 1.00 0.53 C ATOM 0 H PHE A 314 8.060 3.891 -14.490 1.00 53.34 H new ATOM 0 HA PHE A 314 8.059 0.978 -14.537 1.00 71.45 H new ATOM 0 HB2 PHE A 314 7.100 3.017 -12.535 1.00 11.23 H new ATOM 0 HB3 PHE A 314 6.675 1.320 -12.427 1.00 11.23 H new ATOM 0 HD1 PHE A 314 8.489 3.258 -10.631 1.00 13.03 H new ATOM 0 HD2 PHE A 314 9.307 0.126 -13.404 1.00 54.02 H new ATOM 0 HE1 PHE A 314 10.604 2.773 -9.491 1.00 25.54 H new ATOM 0 HE2 PHE A 314 11.413 -0.330 -12.259 1.00 54.21 H new ATOM 0 HZ PHE A 314 12.063 0.985 -10.305 1.00 0.53 H new ATOM 276 N LEU A 315 5.787 0.784 -15.606 1.00 41.41 N ATOM 277 CA LEU A 315 4.497 0.699 -16.213 1.00 40.44 C ATOM 278 C LEU A 315 3.584 0.291 -15.120 1.00 63.54 C ATOM 279 O LEU A 315 3.606 -0.852 -14.641 1.00 3.15 O ATOM 280 CB LEU A 315 4.435 -0.409 -17.293 1.00 75.44 C ATOM 281 CG LEU A 315 3.559 -0.080 -18.505 1.00 13.32 C ATOM 282 CD1 LEU A 315 3.849 -1.026 -19.674 1.00 22.15 C ATOM 283 CD2 LEU A 315 2.067 -0.064 -18.156 1.00 54.14 C ATOM 0 H LEU A 315 6.389 -0.025 -15.758 1.00 41.41 H new ATOM 0 HA LEU A 315 4.245 1.648 -16.687 1.00 40.44 H new ATOM 0 HB2 LEU A 315 5.448 -0.615 -17.640 1.00 75.44 H new ATOM 0 HB3 LEU A 315 4.064 -1.325 -16.833 1.00 75.44 H new ATOM 0 HG LEU A 315 3.820 0.930 -18.820 1.00 13.32 H new ATOM 0 HD11 LEU A 315 3.211 -0.766 -20.519 1.00 22.15 H new ATOM 0 HD12 LEU A 315 4.895 -0.933 -19.967 1.00 22.15 H new ATOM 0 HD13 LEU A 315 3.648 -2.053 -19.369 1.00 22.15 H new ATOM 0 HD21 LEU A 315 1.487 0.174 -19.048 1.00 54.14 H new ATOM 0 HD22 LEU A 315 1.770 -1.044 -17.781 1.00 54.14 H new ATOM 0 HD23 LEU A 315 1.880 0.689 -17.390 1.00 54.14 H new ATOM 295 N GLU A 316 2.940 1.270 -14.575 1.00 75.43 N ATOM 296 CA GLU A 316 1.853 1.095 -13.708 1.00 15.30 C ATOM 297 C GLU A 316 0.973 2.231 -14.039 1.00 13.31 C ATOM 298 O GLU A 316 -0.179 2.136 -14.411 1.00 42.02 O ATOM 299 CB GLU A 316 2.223 1.093 -12.213 1.00 32.43 C ATOM 300 CG GLU A 316 3.745 1.197 -11.964 1.00 3.53 C ATOM 301 CD GLU A 316 3.990 1.673 -10.564 1.00 41.11 C ATOM 302 OE1 GLU A 316 4.850 1.119 -9.895 1.00 20.13 O ATOM 303 OE2 GLU A 316 3.370 2.711 -10.164 1.00 71.34 O ATOM 0 H GLU A 316 3.177 2.249 -14.737 1.00 75.43 H new ATOM 0 HA GLU A 316 1.394 0.116 -13.848 1.00 15.30 H new ATOM 0 HB2 GLU A 316 1.723 1.927 -11.720 1.00 32.43 H new ATOM 0 HB3 GLU A 316 1.847 0.179 -11.753 1.00 32.43 H new ATOM 0 HG2 GLU A 316 4.217 0.226 -12.117 1.00 3.53 H new ATOM 0 HG3 GLU A 316 4.195 1.887 -12.678 1.00 3.53 H new ATOM 310 N CYS A 317 1.622 3.385 -13.778 1.00 53.42 N ATOM 311 CA CYS A 317 1.078 4.710 -13.827 1.00 43.05 C ATOM 312 C CYS A 317 1.854 5.503 -14.879 1.00 2.30 C ATOM 313 O CYS A 317 1.364 6.499 -15.379 1.00 52.42 O ATOM 314 CB CYS A 317 1.372 5.404 -12.478 1.00 31.35 C ATOM 315 SG CYS A 317 3.059 4.924 -11.928 1.00 24.30 S ATOM 0 H CYS A 317 2.607 3.388 -13.511 1.00 53.42 H new ATOM 0 HA CYS A 317 0.011 4.667 -14.044 1.00 43.05 H new ATOM 0 HB2 CYS A 317 1.303 6.486 -12.586 1.00 31.35 H new ATOM 0 HB3 CYS A 317 0.633 5.110 -11.732 1.00 31.35 H new ATOM 0 HG CYS A 317 2.972 3.998 -11.020 1.00 24.30 H new ATOM 320 N GLY A 318 3.107 5.058 -15.255 1.00 52.45 N ATOM 321 CA GLY A 318 3.904 5.851 -16.194 1.00 33.10 C ATOM 322 C GLY A 318 4.889 6.735 -15.477 1.00 72.43 C ATOM 323 O GLY A 318 5.392 7.686 -16.064 1.00 4.22 O ATOM 0 H GLY A 318 3.545 4.197 -14.928 1.00 52.45 H new ATOM 0 HA2 GLY A 318 4.438 5.185 -16.871 1.00 33.10 H new ATOM 0 HA3 GLY A 318 3.242 6.464 -16.806 1.00 33.10 H new ATOM 327 N HIS A 319 5.215 6.451 -14.192 1.00 34.30 N ATOM 328 CA HIS A 319 6.183 7.301 -13.469 1.00 21.20 C ATOM 329 C HIS A 319 7.552 6.835 -13.905 1.00 62.21 C ATOM 330 O HIS A 319 7.781 5.624 -14.007 1.00 54.24 O ATOM 331 CB HIS A 319 6.107 7.174 -11.909 1.00 11.44 C ATOM 332 CG HIS A 319 5.279 8.259 -11.191 1.00 55.21 C ATOM 333 ND1 HIS A 319 4.385 7.903 -10.163 1.00 71.11 N ATOM 334 CD2 HIS A 319 5.262 9.610 -11.373 1.00 41.04 C ATOM 335 CE1 HIS A 319 3.857 9.043 -9.762 1.00 32.43 C ATOM 336 NE2 HIS A 319 4.352 10.105 -10.458 1.00 24.34 N ATOM 0 H HIS A 319 4.837 5.671 -13.655 1.00 34.30 H new ATOM 0 HA HIS A 319 5.964 8.343 -13.704 1.00 21.20 H new ATOM 0 HB2 HIS A 319 5.687 6.199 -11.662 1.00 11.44 H new ATOM 0 HB3 HIS A 319 7.122 7.194 -11.511 1.00 11.44 H new ATOM 0 HD1 HIS A 319 4.189 6.968 -9.806 1.00 71.11 H new ATOM 0 HD2 HIS A 319 5.841 10.177 -12.086 1.00 41.04 H new ATOM 0 HE1 HIS A 319 3.121 9.125 -8.976 1.00 32.43 H new ATOM 344 N VAL A 320 8.494 7.770 -14.090 1.00 23.20 N ATOM 345 CA VAL A 320 9.842 7.429 -14.512 1.00 11.20 C ATOM 346 C VAL A 320 10.654 7.780 -13.325 1.00 73.52 C ATOM 347 O VAL A 320 10.647 8.936 -12.912 1.00 5.12 O ATOM 348 CB VAL A 320 10.333 8.263 -15.702 1.00 73.32 C ATOM 349 CG1 VAL A 320 11.568 7.581 -16.325 1.00 52.12 C ATOM 350 CG2 VAL A 320 9.181 8.413 -16.718 1.00 42.11 C ATOM 0 H VAL A 320 8.338 8.768 -13.951 1.00 23.20 H new ATOM 0 HA VAL A 320 9.902 6.390 -14.836 1.00 11.20 H new ATOM 0 HB VAL A 320 10.631 9.261 -15.380 1.00 73.32 H new ATOM 0 HG11 VAL A 320 11.921 8.170 -17.171 1.00 52.12 H new ATOM 0 HG12 VAL A 320 12.359 7.509 -15.579 1.00 52.12 H new ATOM 0 HG13 VAL A 320 11.298 6.581 -16.666 1.00 52.12 H new ATOM 0 HG21 VAL A 320 9.520 9.005 -17.568 1.00 42.11 H new ATOM 0 HG22 VAL A 320 8.870 7.427 -17.063 1.00 42.11 H new ATOM 0 HG23 VAL A 320 8.338 8.913 -16.241 1.00 42.11 H new ATOM 360 N CYS A 321 11.340 6.806 -12.680 1.00 65.43 N ATOM 361 CA CYS A 321 12.017 7.203 -11.455 1.00 0.22 C ATOM 362 C CYS A 321 13.223 6.348 -11.143 1.00 51.53 C ATOM 363 O CYS A 321 14.079 6.772 -10.342 1.00 51.33 O ATOM 364 CB CYS A 321 11.069 7.183 -10.221 1.00 24.13 C ATOM 365 SG CYS A 321 9.605 6.104 -10.460 1.00 22.10 S ATOM 0 H CYS A 321 11.429 5.830 -12.964 1.00 65.43 H new ATOM 0 HA CYS A 321 12.348 8.224 -11.644 1.00 0.22 H new ATOM 0 HB2 CYS A 321 11.625 6.843 -9.348 1.00 24.13 H new ATOM 0 HB3 CYS A 321 10.734 8.199 -10.010 1.00 24.13 H new ATOM 0 HG CYS A 321 9.989 4.865 -10.546 1.00 22.10 H new ATOM 371 N SER A 322 13.384 5.153 -11.745 1.00 34.11 N ATOM 372 CA SER A 322 14.467 4.294 -11.300 1.00 22.42 C ATOM 373 C SER A 322 15.461 4.105 -12.387 1.00 62.14 C ATOM 374 O SER A 322 15.329 4.608 -13.475 1.00 5.32 O ATOM 375 CB SER A 322 14.036 2.911 -10.759 1.00 51.01 C ATOM 376 OG SER A 322 14.996 2.448 -9.781 1.00 44.43 O ATOM 0 H SER A 322 12.805 4.786 -12.500 1.00 34.11 H new ATOM 0 HA SER A 322 14.904 4.823 -10.453 1.00 22.42 H new ATOM 0 HB2 SER A 322 13.046 2.979 -10.307 1.00 51.01 H new ATOM 0 HB3 SER A 322 13.964 2.196 -11.578 1.00 51.01 H new ATOM 0 HG SER A 322 14.719 1.572 -9.439 1.00 44.43 H new ATOM 382 N CYS A 323 16.525 3.363 -12.043 1.00 5.25 N ATOM 383 CA CYS A 323 17.611 3.081 -12.935 1.00 1.21 C ATOM 384 C CYS A 323 17.669 1.591 -12.916 1.00 1.33 C ATOM 385 O CYS A 323 17.356 1.002 -11.877 1.00 5.33 O ATOM 386 CB CYS A 323 19.005 3.744 -12.506 1.00 11.13 C ATOM 387 SG CYS A 323 19.956 2.888 -11.178 1.00 60.31 S ATOM 0 H CYS A 323 16.637 2.946 -11.119 1.00 5.25 H new ATOM 0 HA CYS A 323 17.445 3.507 -13.925 1.00 1.21 H new ATOM 0 HB2 CYS A 323 19.638 3.807 -13.391 1.00 11.13 H new ATOM 0 HB3 CYS A 323 18.810 4.766 -12.180 1.00 11.13 H new ATOM 0 HG CYS A 323 20.811 2.069 -11.715 1.00 60.31 H new ATOM 392 N THR A 324 18.073 0.968 -14.039 1.00 73.12 N ATOM 393 CA THR A 324 18.038 -0.491 -14.243 1.00 14.10 C ATOM 394 C THR A 324 18.637 -1.240 -13.068 1.00 0.50 C ATOM 395 O THR A 324 18.023 -2.149 -12.522 1.00 11.40 O ATOM 396 CB THR A 324 18.789 -0.885 -15.507 1.00 24.21 C ATOM 397 OG1 THR A 324 18.836 0.233 -16.412 1.00 40.33 O ATOM 398 CG2 THR A 324 18.079 -2.072 -16.167 1.00 22.34 C ATOM 0 H THR A 324 18.440 1.475 -14.845 1.00 73.12 H new ATOM 0 HA THR A 324 16.987 -0.765 -14.338 1.00 14.10 H new ATOM 0 HB THR A 324 19.809 -1.173 -15.254 1.00 24.21 H new ATOM 0 HG1 THR A 324 19.322 -0.023 -17.224 1.00 40.33 H new ATOM 0 HG21 THR A 324 18.613 -2.358 -17.073 1.00 22.34 H new ATOM 0 HG22 THR A 324 18.060 -2.915 -15.476 1.00 22.34 H new ATOM 0 HG23 THR A 324 17.058 -1.789 -16.422 1.00 22.34 H new ATOM 406 N GLU A 325 19.825 -0.821 -12.635 1.00 32.31 N ATOM 407 CA GLU A 325 20.558 -1.520 -11.598 1.00 3.13 C ATOM 408 C GLU A 325 19.823 -1.454 -10.284 1.00 73.11 C ATOM 409 O GLU A 325 19.830 -2.386 -9.536 1.00 53.33 O ATOM 410 CB GLU A 325 21.946 -0.926 -11.396 1.00 13.20 C ATOM 411 CG GLU A 325 22.728 -0.804 -12.724 1.00 20.24 C ATOM 412 CD GLU A 325 22.723 0.654 -13.171 1.00 23.20 C ATOM 413 OE1 GLU A 325 21.587 1.222 -13.329 1.00 0.43 O ATOM 414 OE2 GLU A 325 23.830 1.252 -13.317 1.00 1.21 O ATOM 0 H GLU A 325 20.298 0.008 -12.995 1.00 32.31 H new ATOM 0 HA GLU A 325 20.651 -2.556 -11.925 1.00 3.13 H new ATOM 0 HB2 GLU A 325 21.855 0.059 -10.938 1.00 13.20 H new ATOM 0 HB3 GLU A 325 22.509 -1.549 -10.701 1.00 13.20 H new ATOM 0 HG2 GLU A 325 23.752 -1.154 -12.591 1.00 20.24 H new ATOM 0 HG3 GLU A 325 22.273 -1.434 -13.488 1.00 20.24 H new ATOM 421 N CYS A 326 19.140 -0.328 -10.012 1.00 11.31 N ATOM 422 CA CYS A 326 18.437 -0.171 -8.723 1.00 73.35 C ATOM 423 C CYS A 326 17.317 -1.171 -8.675 1.00 74.41 C ATOM 424 O CYS A 326 17.042 -1.758 -7.642 1.00 34.23 O ATOM 425 CB CYS A 326 17.792 1.227 -8.520 1.00 12.13 C ATOM 426 SG CYS A 326 18.794 2.361 -7.529 1.00 12.13 S ATOM 0 H CYS A 326 19.059 0.467 -10.646 1.00 11.31 H new ATOM 0 HA CYS A 326 19.187 -0.311 -7.945 1.00 73.35 H new ATOM 0 HB2 CYS A 326 17.610 1.677 -9.496 1.00 12.13 H new ATOM 0 HB3 CYS A 326 16.821 1.102 -8.040 1.00 12.13 H new ATOM 0 HG CYS A 326 18.613 3.579 -7.947 1.00 12.13 H new ATOM 431 N TYR A 327 16.624 -1.335 -9.814 1.00 1.14 N ATOM 432 CA TYR A 327 15.510 -2.244 -9.888 1.00 53.51 C ATOM 433 C TYR A 327 16.050 -3.649 -9.717 1.00 40.03 C ATOM 434 O TYR A 327 15.828 -4.300 -8.695 1.00 65.21 O ATOM 435 CB TYR A 327 14.780 -2.139 -11.273 1.00 2.03 C ATOM 436 CG TYR A 327 13.520 -2.953 -11.423 1.00 15.30 C ATOM 437 CD1 TYR A 327 12.343 -2.539 -10.845 1.00 15.14 C ATOM 438 CD2 TYR A 327 13.522 -4.123 -12.160 1.00 22.40 C ATOM 439 CE1 TYR A 327 11.196 -3.273 -10.991 1.00 25.31 C ATOM 440 CE2 TYR A 327 12.366 -4.858 -12.303 1.00 42.42 C ATOM 441 CZ TYR A 327 11.201 -4.428 -11.715 1.00 12.12 C ATOM 442 OH TYR A 327 10.011 -5.171 -11.858 1.00 32.23 O ATOM 0 H TYR A 327 16.829 -0.843 -10.684 1.00 1.14 H new ATOM 0 HA TYR A 327 14.789 -1.996 -9.109 1.00 53.51 H new ATOM 0 HB2 TYR A 327 14.535 -1.092 -11.453 1.00 2.03 H new ATOM 0 HB3 TYR A 327 15.479 -2.442 -12.053 1.00 2.03 H new ATOM 0 HD1 TYR A 327 12.323 -1.625 -10.270 1.00 15.14 H new ATOM 0 HD2 TYR A 327 14.435 -4.462 -12.626 1.00 22.40 H new ATOM 0 HE1 TYR A 327 10.281 -2.934 -10.529 1.00 25.31 H new ATOM 0 HE2 TYR A 327 12.375 -5.773 -12.877 1.00 42.42 H new ATOM 0 HH TYR A 327 10.185 -5.966 -12.404 1.00 32.23 H new ATOM 452 N ARG A 328 16.928 -4.046 -10.664 1.00 14.23 N ATOM 453 CA ARG A 328 17.382 -5.414 -10.805 1.00 1.44 C ATOM 454 C ARG A 328 18.120 -5.868 -9.577 1.00 2.01 C ATOM 455 O ARG A 328 18.086 -7.049 -9.227 1.00 33.14 O ATOM 456 CB ARG A 328 18.304 -5.600 -12.030 1.00 60.12 C ATOM 457 CG ARG A 328 18.415 -7.042 -12.505 1.00 4.13 C ATOM 458 CD ARG A 328 19.829 -7.629 -12.363 1.00 42.02 C ATOM 459 NE ARG A 328 20.610 -7.314 -13.606 1.00 74.14 N ATOM 460 CZ ARG A 328 20.412 -8.026 -14.770 1.00 61.41 C ATOM 461 NH1 ARG A 328 19.473 -9.029 -14.828 1.00 40.03 N ATOM 462 NH2 ARG A 328 21.149 -7.727 -15.884 1.00 74.14 N ATOM 0 H ARG A 328 17.334 -3.408 -11.349 1.00 14.23 H new ATOM 0 HA ARG A 328 16.486 -6.018 -10.945 1.00 1.44 H new ATOM 0 HB2 ARG A 328 17.931 -4.985 -12.850 1.00 60.12 H new ATOM 0 HB3 ARG A 328 19.300 -5.232 -11.782 1.00 60.12 H new ATOM 0 HG2 ARG A 328 17.716 -7.657 -11.938 1.00 4.13 H new ATOM 0 HG3 ARG A 328 18.111 -7.096 -13.550 1.00 4.13 H new ATOM 0 HD2 ARG A 328 20.326 -7.209 -11.488 1.00 42.02 H new ATOM 0 HD3 ARG A 328 19.777 -8.707 -12.213 1.00 42.02 H new ATOM 0 HE ARG A 328 21.298 -6.561 -13.589 1.00 74.14 H new ATOM 0 HH11 ARG A 328 18.914 -9.253 -14.004 1.00 40.03 H new ATOM 0 HH12 ARG A 328 19.335 -9.549 -15.695 1.00 40.03 H new ATOM 0 HH21 ARG A 328 21.842 -6.979 -15.851 1.00 74.14 H new ATOM 0 HH22 ARG A 328 21.005 -8.252 -16.747 1.00 74.14 H new ATOM 476 N ALA A 329 18.786 -4.949 -8.893 1.00 34.12 N ATOM 477 CA ALA A 329 19.546 -5.314 -7.730 1.00 32.33 C ATOM 478 C ALA A 329 18.591 -5.625 -6.615 1.00 20.24 C ATOM 479 O ALA A 329 18.661 -6.692 -6.032 1.00 24.43 O ATOM 480 CB ALA A 329 20.486 -4.194 -7.231 1.00 35.35 C ATOM 0 H ALA A 329 18.809 -3.957 -9.129 1.00 34.12 H new ATOM 0 HA ALA A 329 20.162 -6.167 -8.013 1.00 32.33 H new ATOM 0 HB1 ALA A 329 21.028 -4.539 -6.351 1.00 35.35 H new ATOM 0 HB2 ALA A 329 21.196 -3.938 -8.017 1.00 35.35 H new ATOM 0 HB3 ALA A 329 19.898 -3.313 -6.973 1.00 35.35 H new ATOM 486 N LEU A 330 17.685 -4.689 -6.315 1.00 55.31 N ATOM 487 CA LEU A 330 16.798 -4.808 -5.151 1.00 12.04 C ATOM 488 C LEU A 330 15.722 -5.819 -5.449 1.00 34.21 C ATOM 489 O LEU A 330 14.872 -5.550 -6.278 1.00 64.45 O ATOM 490 CB LEU A 330 16.101 -3.445 -4.860 1.00 2.21 C ATOM 491 CG LEU A 330 15.050 -3.440 -3.728 1.00 11.05 C ATOM 492 CD1 LEU A 330 15.532 -4.130 -2.443 1.00 21.32 C ATOM 493 CD2 LEU A 330 14.527 -2.023 -3.445 1.00 35.24 C ATOM 0 H LEU A 330 17.546 -3.839 -6.862 1.00 55.31 H new ATOM 0 HA LEU A 330 17.394 -5.112 -4.291 1.00 12.04 H new ATOM 0 HB2 LEU A 330 16.871 -2.713 -4.615 1.00 2.21 H new ATOM 0 HB3 LEU A 330 15.618 -3.105 -5.776 1.00 2.21 H new ATOM 0 HG LEU A 330 14.216 -4.039 -4.095 1.00 11.05 H new ATOM 0 HD11 LEU A 330 14.744 -4.090 -1.691 1.00 21.32 H new ATOM 0 HD12 LEU A 330 15.775 -5.171 -2.658 1.00 21.32 H new ATOM 0 HD13 LEU A 330 16.419 -3.620 -2.067 1.00 21.32 H new ATOM 0 HD21 LEU A 330 13.790 -2.061 -2.643 1.00 35.24 H new ATOM 0 HD22 LEU A 330 15.356 -1.382 -3.146 1.00 35.24 H new ATOM 0 HD23 LEU A 330 14.063 -1.620 -4.345 1.00 35.24 H new ATOM 505 N PRO A 331 15.699 -7.015 -4.817 1.00 43.45 N ATOM 506 CA PRO A 331 14.575 -7.875 -5.059 1.00 14.23 C ATOM 507 C PRO A 331 13.531 -7.755 -3.976 1.00 32.41 C ATOM 508 O PRO A 331 13.745 -8.103 -2.804 1.00 72.24 O ATOM 509 CB PRO A 331 15.236 -9.267 -4.996 1.00 20.10 C ATOM 510 CG PRO A 331 16.431 -9.098 -4.016 1.00 42.23 C ATOM 511 CD PRO A 331 16.651 -7.574 -3.863 1.00 11.40 C ATOM 0 HA PRO A 331 14.054 -7.650 -5.989 1.00 14.23 H new ATOM 0 HB2 PRO A 331 14.535 -10.021 -4.638 1.00 20.10 H new ATOM 0 HB3 PRO A 331 15.575 -9.588 -5.981 1.00 20.10 H new ATOM 0 HG2 PRO A 331 16.213 -9.558 -3.053 1.00 42.23 H new ATOM 0 HG3 PRO A 331 17.326 -9.583 -4.406 1.00 42.23 H new ATOM 0 HD2 PRO A 331 16.451 -7.236 -2.846 1.00 11.40 H new ATOM 0 HD3 PRO A 331 17.676 -7.287 -4.098 1.00 11.40 H new ATOM 519 N GLU A 332 12.394 -7.237 -4.360 1.00 4.04 N ATOM 520 CA GLU A 332 11.194 -7.248 -3.596 1.00 11.33 C ATOM 521 C GLU A 332 10.181 -7.229 -4.669 1.00 1.43 C ATOM 522 O GLU A 332 10.548 -7.212 -5.851 1.00 51.41 O ATOM 523 CB GLU A 332 11.012 -6.008 -2.675 1.00 42.54 C ATOM 524 CG GLU A 332 11.979 -4.872 -2.978 1.00 31.41 C ATOM 525 CD GLU A 332 11.519 -3.634 -2.234 1.00 12.14 C ATOM 526 OE1 GLU A 332 11.934 -3.468 -1.055 1.00 22.30 O ATOM 527 OE2 GLU A 332 10.735 -2.844 -2.826 1.00 13.13 O ATOM 0 H GLU A 332 12.284 -6.774 -5.262 1.00 4.04 H new ATOM 0 HA GLU A 332 11.153 -8.090 -2.905 1.00 11.33 H new ATOM 0 HB2 GLU A 332 9.991 -5.640 -2.774 1.00 42.54 H new ATOM 0 HB3 GLU A 332 11.141 -6.316 -1.637 1.00 42.54 H new ATOM 0 HG2 GLU A 332 12.989 -5.144 -2.672 1.00 31.41 H new ATOM 0 HG3 GLU A 332 12.012 -4.679 -4.050 1.00 31.41 H new ATOM 534 N PRO A 333 8.910 -7.262 -4.342 1.00 43.41 N ATOM 535 CA PRO A 333 7.971 -6.694 -5.275 1.00 0.21 C ATOM 536 C PRO A 333 8.078 -5.206 -5.062 1.00 55.03 C ATOM 537 O PRO A 333 7.857 -4.728 -3.943 1.00 73.34 O ATOM 538 CB PRO A 333 6.595 -7.206 -4.821 1.00 53.41 C ATOM 539 CG PRO A 333 6.786 -7.656 -3.358 1.00 33.34 C ATOM 540 CD PRO A 333 8.293 -7.894 -3.163 1.00 61.22 C ATOM 0 HA PRO A 333 8.138 -6.945 -6.323 1.00 0.21 H new ATOM 0 HB2 PRO A 333 5.841 -6.423 -4.896 1.00 53.41 H new ATOM 0 HB3 PRO A 333 6.258 -8.033 -5.446 1.00 53.41 H new ATOM 0 HG2 PRO A 333 6.422 -6.895 -2.668 1.00 33.34 H new ATOM 0 HG3 PRO A 333 6.221 -8.566 -3.156 1.00 33.34 H new ATOM 0 HD2 PRO A 333 8.651 -7.445 -2.236 1.00 61.22 H new ATOM 0 HD3 PRO A 333 8.526 -8.958 -3.113 1.00 61.22 H new ATOM 548 N LYS A 334 8.428 -4.451 -6.093 1.00 63.34 N ATOM 549 CA LYS A 334 8.705 -3.060 -5.878 1.00 42.33 C ATOM 550 C LYS A 334 7.484 -2.263 -6.112 1.00 74.32 C ATOM 551 O LYS A 334 6.639 -2.590 -6.956 1.00 41.42 O ATOM 552 CB LYS A 334 9.825 -2.521 -6.776 1.00 1.23 C ATOM 553 CG LYS A 334 11.217 -2.906 -6.284 1.00 33.31 C ATOM 554 CD LYS A 334 12.116 -3.414 -7.392 1.00 65.11 C ATOM 555 CE LYS A 334 12.052 -4.927 -7.566 1.00 3.41 C ATOM 556 NZ LYS A 334 12.937 -5.346 -8.672 1.00 42.02 N ATOM 0 H LYS A 334 8.522 -4.776 -7.055 1.00 63.34 H new ATOM 0 HA LYS A 334 9.040 -2.969 -4.845 1.00 42.33 H new ATOM 0 HB2 LYS A 334 9.686 -2.899 -7.789 1.00 1.23 H new ATOM 0 HB3 LYS A 334 9.751 -1.435 -6.828 1.00 1.23 H new ATOM 0 HG2 LYS A 334 11.683 -2.040 -5.814 1.00 33.31 H new ATOM 0 HG3 LYS A 334 11.126 -3.675 -5.516 1.00 33.31 H new ATOM 0 HD2 LYS A 334 11.834 -2.934 -8.329 1.00 65.11 H new ATOM 0 HD3 LYS A 334 13.144 -3.122 -7.180 1.00 65.11 H new ATOM 0 HE2 LYS A 334 12.352 -5.421 -6.642 1.00 3.41 H new ATOM 0 HE3 LYS A 334 11.027 -5.235 -7.773 1.00 3.41 H new ATOM 0 HZ1 LYS A 334 13.007 -6.384 -8.687 1.00 42.02 H new ATOM 0 HZ2 LYS A 334 12.545 -5.012 -9.576 1.00 42.02 H new ATOM 0 HZ3 LYS A 334 13.883 -4.937 -8.533 1.00 42.02 H new ATOM 570 N LYS A 335 7.376 -1.191 -5.331 1.00 53.21 N ATOM 571 CA LYS A 335 6.321 -0.268 -5.454 1.00 2.12 C ATOM 572 C LYS A 335 6.920 0.944 -6.091 1.00 32.14 C ATOM 573 O LYS A 335 8.131 1.168 -6.043 1.00 5.11 O ATOM 574 CB LYS A 335 5.698 0.157 -4.096 1.00 11.43 C ATOM 575 CG LYS A 335 5.357 -1.024 -3.168 1.00 64.11 C ATOM 576 CD LYS A 335 4.055 -1.758 -3.540 1.00 32.13 C ATOM 577 CE LYS A 335 4.260 -3.246 -3.855 1.00 3.03 C ATOM 578 NZ LYS A 335 5.020 -3.903 -2.771 1.00 3.33 N ATOM 0 H LYS A 335 8.043 -0.962 -4.594 1.00 53.21 H new ATOM 0 HA LYS A 335 5.517 -0.728 -6.028 1.00 2.12 H new ATOM 0 HB2 LYS A 335 6.392 0.822 -3.582 1.00 11.43 H new ATOM 0 HB3 LYS A 335 4.790 0.730 -4.287 1.00 11.43 H new ATOM 0 HG2 LYS A 335 6.182 -1.737 -3.186 1.00 64.11 H new ATOM 0 HG3 LYS A 335 5.275 -0.657 -2.145 1.00 64.11 H new ATOM 0 HD2 LYS A 335 3.346 -1.663 -2.718 1.00 32.13 H new ATOM 0 HD3 LYS A 335 3.607 -1.270 -4.405 1.00 32.13 H new ATOM 0 HE2 LYS A 335 3.293 -3.735 -3.978 1.00 3.03 H new ATOM 0 HE3 LYS A 335 4.794 -3.354 -4.799 1.00 3.03 H new ATOM 0 HZ1 LYS A 335 4.591 -4.826 -2.556 1.00 3.33 H new ATOM 0 HZ2 LYS A 335 6.006 -4.041 -3.073 1.00 3.33 H new ATOM 0 HZ3 LYS A 335 4.999 -3.305 -1.920 1.00 3.33 H new ATOM 592 N CYS A 336 6.066 1.731 -6.739 1.00 61.41 N ATOM 593 CA CYS A 336 6.430 2.994 -7.339 1.00 71.43 C ATOM 594 C CYS A 336 6.952 3.870 -6.222 1.00 61.25 C ATOM 595 O CYS A 336 6.205 4.192 -5.333 1.00 34.14 O ATOM 596 CB CYS A 336 5.190 3.711 -7.945 1.00 32.33 C ATOM 597 SG CYS A 336 5.601 4.819 -9.341 1.00 64.11 S ATOM 0 H CYS A 336 5.081 1.496 -6.860 1.00 61.41 H new ATOM 0 HA CYS A 336 7.159 2.822 -8.131 1.00 71.43 H new ATOM 0 HB2 CYS A 336 4.476 2.961 -8.284 1.00 32.33 H new ATOM 0 HB3 CYS A 336 4.697 4.290 -7.164 1.00 32.33 H new ATOM 0 HG CYS A 336 4.639 4.791 -10.215 1.00 64.11 H new ATOM 602 N PRO A 337 8.187 4.323 -6.290 1.00 34.42 N ATOM 603 CA PRO A 337 8.751 5.158 -5.218 1.00 21.33 C ATOM 604 C PRO A 337 8.063 6.489 -5.071 1.00 73.22 C ATOM 605 O PRO A 337 8.192 7.148 -4.059 1.00 63.54 O ATOM 606 CB PRO A 337 10.229 5.360 -5.608 1.00 45.24 C ATOM 607 CG PRO A 337 10.306 5.012 -7.090 1.00 3.53 C ATOM 608 CD PRO A 337 9.156 4.048 -7.365 1.00 43.01 C ATOM 0 HA PRO A 337 8.622 4.669 -4.252 1.00 21.33 H new ATOM 0 HB2 PRO A 337 10.546 6.387 -5.428 1.00 45.24 H new ATOM 0 HB3 PRO A 337 10.883 4.717 -5.019 1.00 45.24 H new ATOM 0 HG2 PRO A 337 10.218 5.908 -7.705 1.00 3.53 H new ATOM 0 HG3 PRO A 337 11.264 4.553 -7.332 1.00 3.53 H new ATOM 0 HD2 PRO A 337 8.719 4.220 -8.349 1.00 43.01 H new ATOM 0 HD3 PRO A 337 9.492 3.011 -7.343 1.00 43.01 H new ATOM 616 N ILE A 338 7.310 6.899 -6.114 1.00 63.43 N ATOM 617 CA ILE A 338 6.651 8.176 -6.100 1.00 31.43 C ATOM 618 C ILE A 338 5.211 8.018 -5.647 1.00 42.52 C ATOM 619 O ILE A 338 4.668 8.916 -5.053 1.00 3.14 O ATOM 620 CB ILE A 338 6.616 8.847 -7.472 1.00 53.34 C ATOM 621 CG1 ILE A 338 7.843 8.483 -8.336 1.00 0.02 C ATOM 622 CG2 ILE A 338 6.506 10.363 -7.276 1.00 15.10 C ATOM 623 CD1 ILE A 338 9.141 9.094 -7.819 1.00 54.23 C ATOM 0 H ILE A 338 7.158 6.352 -6.961 1.00 63.43 H new ATOM 0 HA ILE A 338 7.228 8.798 -5.415 1.00 31.43 H new ATOM 0 HB ILE A 338 5.746 8.480 -8.016 1.00 53.34 H new ATOM 0 HG12 ILE A 338 7.947 7.399 -8.370 1.00 0.02 H new ATOM 0 HG13 ILE A 338 7.672 8.819 -9.359 1.00 0.02 H new ATOM 0 HG21 ILE A 338 6.480 10.855 -8.248 1.00 15.10 H new ATOM 0 HG22 ILE A 338 5.592 10.594 -6.728 1.00 15.10 H new ATOM 0 HG23 ILE A 338 7.367 10.720 -6.712 1.00 15.10 H new ATOM 0 HD11 ILE A 338 9.965 8.801 -8.469 1.00 54.23 H new ATOM 0 HD12 ILE A 338 9.054 10.180 -7.811 1.00 54.23 H new ATOM 0 HD13 ILE A 338 9.333 8.738 -6.807 1.00 54.23 H new ATOM 635 N CYS A 339 4.545 6.866 -5.957 1.00 23.50 N ATOM 636 CA CYS A 339 3.093 6.810 -5.697 1.00 62.11 C ATOM 637 C CYS A 339 2.698 5.546 -4.945 1.00 22.20 C ATOM 638 O CYS A 339 1.529 5.323 -4.705 1.00 44.02 O ATOM 639 CB CYS A 339 2.243 6.951 -7.007 1.00 74.34 C ATOM 640 SG CYS A 339 2.229 5.447 -8.038 1.00 23.45 S ATOM 0 H CYS A 339 4.962 6.026 -6.358 1.00 23.50 H new ATOM 0 HA CYS A 339 2.870 7.669 -5.064 1.00 62.11 H new ATOM 0 HB2 CYS A 339 1.218 7.206 -6.739 1.00 74.34 H new ATOM 0 HB3 CYS A 339 2.634 7.781 -7.596 1.00 74.34 H new ATOM 0 HG CYS A 339 1.165 5.443 -8.785 1.00 23.45 H new ATOM 645 N ARG A 340 3.668 4.666 -4.648 1.00 0.23 N ATOM 646 CA ARG A 340 3.440 3.458 -3.816 1.00 44.01 C ATOM 647 C ARG A 340 2.600 2.379 -4.514 1.00 41.33 C ATOM 648 O ARG A 340 2.234 1.382 -3.895 1.00 40.31 O ATOM 649 CB ARG A 340 2.864 3.741 -2.406 1.00 2.21 C ATOM 650 CG ARG A 340 3.654 4.815 -1.629 1.00 62.24 C ATOM 651 CD ARG A 340 5.182 4.640 -1.720 1.00 24.30 C ATOM 652 NE ARG A 340 5.814 5.539 -0.715 1.00 41.44 N ATOM 653 CZ ARG A 340 7.178 5.663 -0.650 1.00 5.34 C ATOM 654 NH1 ARG A 340 7.983 4.929 -1.483 1.00 52.12 N ATOM 655 NH2 ARG A 340 7.739 6.511 0.261 1.00 23.13 N ATOM 0 H ARG A 340 4.630 4.765 -4.973 1.00 0.23 H new ATOM 0 HA ARG A 340 4.449 3.071 -3.678 1.00 44.01 H new ATOM 0 HB2 ARG A 340 1.827 4.061 -2.502 1.00 2.21 H new ATOM 0 HB3 ARG A 340 2.860 2.815 -1.830 1.00 2.21 H new ATOM 0 HG2 ARG A 340 3.386 5.800 -2.012 1.00 62.24 H new ATOM 0 HG3 ARG A 340 3.355 4.788 -0.581 1.00 62.24 H new ATOM 0 HD2 ARG A 340 5.458 3.603 -1.529 1.00 24.30 H new ATOM 0 HD3 ARG A 340 5.534 4.884 -2.723 1.00 24.30 H new ATOM 0 HE ARG A 340 5.227 6.067 -0.069 1.00 41.44 H new ATOM 0 HH11 ARG A 340 7.568 4.285 -2.157 1.00 52.12 H new ATOM 0 HH12 ARG A 340 8.997 5.027 -1.429 1.00 52.12 H new ATOM 0 HH21 ARG A 340 7.144 7.050 0.890 1.00 23.13 H new ATOM 0 HH22 ARG A 340 8.753 6.606 0.312 1.00 23.13 H new ATOM 669 N GLN A 341 2.276 2.543 -5.814 1.00 53.15 N ATOM 670 CA GLN A 341 1.552 1.487 -6.541 1.00 53.13 C ATOM 671 C GLN A 341 2.551 0.433 -6.887 1.00 72.12 C ATOM 672 O GLN A 341 3.679 0.763 -7.188 1.00 65.32 O ATOM 673 CB GLN A 341 1.020 1.951 -7.891 1.00 23.21 C ATOM 674 CG GLN A 341 -0.192 2.852 -7.823 1.00 72.31 C ATOM 675 CD GLN A 341 -0.392 3.390 -9.231 1.00 1.15 C ATOM 676 OE1 GLN A 341 0.588 3.799 -9.890 1.00 63.43 O ATOM 677 NE2 GLN A 341 -1.633 3.368 -9.727 1.00 64.15 N ATOM 0 H GLN A 341 2.498 3.372 -6.366 1.00 53.15 H new ATOM 0 HA GLN A 341 0.726 1.166 -5.906 1.00 53.13 H new ATOM 0 HB2 GLN A 341 1.816 2.477 -8.417 1.00 23.21 H new ATOM 0 HB3 GLN A 341 0.769 1.074 -8.487 1.00 23.21 H new ATOM 0 HG2 GLN A 341 -1.070 2.300 -7.487 1.00 72.31 H new ATOM 0 HG3 GLN A 341 -0.035 3.664 -7.113 1.00 72.31 H new ATOM 0 HE21 GLN A 341 -2.405 3.026 -9.155 1.00 64.15 H new ATOM 0 HE22 GLN A 341 -1.808 3.693 -10.678 1.00 64.15 H new ATOM 686 N ALA A 342 2.133 -0.848 -6.874 1.00 72.33 N ATOM 687 CA ALA A 342 2.998 -1.967 -7.285 1.00 40.11 C ATOM 688 C ALA A 342 3.405 -1.773 -8.730 1.00 22.54 C ATOM 689 O ALA A 342 2.694 -1.120 -9.518 1.00 31.10 O ATOM 690 CB ALA A 342 2.311 -3.334 -7.184 1.00 13.42 C ATOM 0 H ALA A 342 1.198 -1.132 -6.582 1.00 72.33 H new ATOM 0 HA ALA A 342 3.851 -1.963 -6.606 1.00 40.11 H new ATOM 0 HB1 ALA A 342 3.004 -4.114 -7.501 1.00 13.42 H new ATOM 0 HB2 ALA A 342 2.010 -3.514 -6.152 1.00 13.42 H new ATOM 0 HB3 ALA A 342 1.431 -3.347 -7.827 1.00 13.42 H new ATOM 696 N ILE A 343 4.560 -2.335 -9.102 1.00 72.15 N ATOM 697 CA ILE A 343 5.048 -2.242 -10.452 1.00 61.45 C ATOM 698 C ILE A 343 4.503 -3.422 -11.224 1.00 71.34 C ATOM 699 O ILE A 343 4.497 -4.557 -10.742 1.00 40.31 O ATOM 700 CB ILE A 343 6.570 -2.195 -10.496 1.00 13.03 C ATOM 701 CG1 ILE A 343 7.055 -0.927 -9.765 1.00 23.30 C ATOM 702 CG2 ILE A 343 7.078 -2.235 -11.954 1.00 44.44 C ATOM 703 CD1 ILE A 343 8.516 -0.951 -9.425 1.00 45.33 C ATOM 0 H ILE A 343 5.166 -2.859 -8.471 1.00 72.15 H new ATOM 0 HA ILE A 343 4.706 -1.312 -10.907 1.00 61.45 H new ATOM 0 HB ILE A 343 6.977 -3.071 -9.991 1.00 13.03 H new ATOM 0 HG12 ILE A 343 6.850 -0.057 -10.389 1.00 23.30 H new ATOM 0 HG13 ILE A 343 6.479 -0.804 -8.848 1.00 23.30 H new ATOM 0 HG21 ILE A 343 8.167 -2.200 -11.961 1.00 44.44 H new ATOM 0 HG22 ILE A 343 6.741 -3.155 -12.432 1.00 44.44 H new ATOM 0 HG23 ILE A 343 6.684 -1.378 -12.500 1.00 44.44 H new ATOM 0 HD11 ILE A 343 8.786 -0.027 -8.913 1.00 45.33 H new ATOM 0 HD12 ILE A 343 8.724 -1.801 -8.775 1.00 45.33 H new ATOM 0 HD13 ILE A 343 9.101 -1.042 -10.340 1.00 45.33 H new ATOM 715 N THR A 344 3.979 -3.136 -12.436 1.00 34.40 N ATOM 716 CA THR A 344 3.393 -4.147 -13.279 1.00 43.12 C ATOM 717 C THR A 344 4.425 -4.510 -14.341 1.00 75.41 C ATOM 718 O THR A 344 4.559 -5.680 -14.737 1.00 13.44 O ATOM 719 CB THR A 344 2.101 -3.619 -13.913 1.00 21.25 C ATOM 720 OG1 THR A 344 1.024 -3.700 -12.984 1.00 55.15 O ATOM 721 CG2 THR A 344 1.750 -4.361 -15.206 1.00 63.24 C ATOM 0 H THR A 344 3.960 -2.198 -12.836 1.00 34.40 H new ATOM 0 HA THR A 344 3.129 -5.034 -12.703 1.00 43.12 H new ATOM 0 HB THR A 344 2.269 -2.574 -14.174 1.00 21.25 H new ATOM 0 HG1 THR A 344 0.206 -3.358 -13.401 1.00 55.15 H new ATOM 0 HG21 THR A 344 0.828 -3.954 -15.620 1.00 63.24 H new ATOM 0 HG22 THR A 344 2.558 -4.237 -15.927 1.00 63.24 H new ATOM 0 HG23 THR A 344 1.615 -5.421 -14.992 1.00 63.24 H new ATOM 729 N ARG A 345 5.213 -3.527 -14.769 1.00 24.51 N ATOM 730 CA ARG A 345 6.195 -3.773 -15.794 1.00 0.13 C ATOM 731 C ARG A 345 7.154 -2.650 -15.713 1.00 24.52 C ATOM 732 O ARG A 345 6.849 -1.621 -15.134 1.00 52.01 O ATOM 733 CB ARG A 345 5.588 -3.797 -17.232 1.00 40.52 C ATOM 734 CG ARG A 345 6.334 -4.683 -18.236 1.00 75.14 C ATOM 735 CD ARG A 345 6.957 -3.864 -19.381 1.00 64.11 C ATOM 736 NE ARG A 345 6.666 -4.529 -20.691 1.00 73.23 N ATOM 737 CZ ARG A 345 7.463 -4.278 -21.780 1.00 42.14 C ATOM 738 NH1 ARG A 345 8.556 -3.451 -21.660 1.00 41.43 N ATOM 739 NH2 ARG A 345 7.184 -4.870 -22.985 1.00 4.44 N ATOM 0 H ARG A 345 5.184 -2.569 -14.421 1.00 24.51 H new ATOM 0 HA ARG A 345 6.646 -4.751 -15.628 1.00 0.13 H new ATOM 0 HB2 ARG A 345 4.554 -4.137 -17.168 1.00 40.52 H new ATOM 0 HB3 ARG A 345 5.565 -2.778 -17.617 1.00 40.52 H new ATOM 0 HG2 ARG A 345 7.118 -5.236 -17.718 1.00 75.14 H new ATOM 0 HG3 ARG A 345 5.645 -5.419 -18.651 1.00 75.14 H new ATOM 0 HD2 ARG A 345 6.554 -2.851 -19.378 1.00 64.11 H new ATOM 0 HD3 ARG A 345 8.034 -3.779 -19.236 1.00 64.11 H new ATOM 0 HE ARG A 345 5.876 -5.168 -20.774 1.00 73.23 H new ATOM 0 HH11 ARG A 345 8.775 -3.023 -20.760 1.00 41.43 H new ATOM 0 HH12 ARG A 345 9.147 -3.266 -22.471 1.00 41.43 H new ATOM 0 HH21 ARG A 345 6.384 -5.497 -23.072 1.00 4.44 H new ATOM 0 HH22 ARG A 345 7.776 -4.683 -23.794 1.00 4.44 H new ATOM 753 N VAL A 346 8.352 -2.846 -16.257 1.00 34.30 N ATOM 754 CA VAL A 346 9.331 -1.804 -16.289 1.00 20.22 C ATOM 755 C VAL A 346 9.756 -1.656 -17.718 1.00 64.23 C ATOM 756 O VAL A 346 10.052 -2.641 -18.406 1.00 41.44 O ATOM 757 CB VAL A 346 10.547 -2.056 -15.375 1.00 22.53 C ATOM 758 CG1 VAL A 346 11.273 -3.368 -15.746 1.00 40.31 C ATOM 759 CG2 VAL A 346 11.481 -0.835 -15.403 1.00 44.52 C ATOM 0 H VAL A 346 8.653 -3.725 -16.678 1.00 34.30 H new ATOM 0 HA VAL A 346 8.884 -0.890 -15.899 1.00 20.22 H new ATOM 0 HB VAL A 346 10.199 -2.186 -14.350 1.00 22.53 H new ATOM 0 HG11 VAL A 346 12.125 -3.513 -15.081 1.00 40.31 H new ATOM 0 HG12 VAL A 346 10.585 -4.207 -15.642 1.00 40.31 H new ATOM 0 HG13 VAL A 346 11.623 -3.311 -16.777 1.00 40.31 H new ATOM 0 HG21 VAL A 346 12.339 -1.018 -14.756 1.00 44.52 H new ATOM 0 HG22 VAL A 346 11.826 -0.664 -16.423 1.00 44.52 H new ATOM 0 HG23 VAL A 346 10.941 0.044 -15.051 1.00 44.52 H new