USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 306 CYS SG : rot -168:sc= -10.8! USER MOD Set 1.2: A 312 CYS SG : rot 160:sc= -0.252 USER MOD Set 1.3: A 318 CYS SG : rot -137:sc= -4.2! USER MOD Set 1.4: A 322 HIS : no HD1:sc= -1.02 K(o=-16,f=-20!) USER MOD Set 2.1: A 310 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 311 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.338) USER MOD Single : A 301 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -0.12 K(o=-0.12,f=-3.1!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 313 THR OG1 : rot 180:sc= 0 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 6.496 9.863 -3.274 1.00 11.44 N ATOM 13 CA GLU A 300 6.628 8.468 -3.676 1.00 0.23 C ATOM 14 C GLU A 300 5.283 7.752 -3.603 1.00 73.21 C ATOM 15 O GLU A 300 5.209 6.584 -3.218 1.00 43.52 O ATOM 16 CB GLU A 300 7.649 7.753 -2.789 1.00 64.53 C ATOM 17 CG GLU A 300 7.486 8.054 -1.308 1.00 74.05 C ATOM 18 CD GLU A 300 6.176 7.535 -0.748 1.00 71.35 C ATOM 19 OE1 GLU A 300 5.321 8.365 -0.377 1.00 14.45 O ATOM 20 OE2 GLU A 300 6.007 6.300 -0.680 1.00 71.24 O ATOM 0 HA GLU A 300 6.976 8.445 -4.709 1.00 0.23 H new ATOM 0 HB2 GLU A 300 7.562 6.678 -2.944 1.00 64.53 H new ATOM 0 HB3 GLU A 300 8.653 8.040 -3.101 1.00 64.53 H new ATOM 0 HG2 GLU A 300 8.314 7.608 -0.757 1.00 74.05 H new ATOM 0 HG3 GLU A 300 7.542 9.131 -1.152 1.00 74.05 H new ATOM 28 N HIS A 301 4.221 8.459 -3.975 1.00 50.01 N ATOM 29 CA HIS A 301 2.878 7.891 -3.953 1.00 70.02 C ATOM 30 C HIS A 301 2.825 6.589 -4.748 1.00 1.45 C ATOM 31 O HIS A 301 2.171 5.629 -4.342 1.00 35.42 O ATOM 32 CB HIS A 301 1.869 8.890 -4.519 1.00 44.43 C ATOM 33 CG HIS A 301 1.432 9.926 -3.530 1.00 51.42 C ATOM 34 ND1 HIS A 301 0.208 10.558 -3.593 1.00 44.11 N ATOM 35 CD2 HIS A 301 2.064 10.439 -2.449 1.00 10.44 C ATOM 36 CE1 HIS A 301 0.106 11.416 -2.593 1.00 41.23 C ATOM 37 NE2 HIS A 301 1.219 11.363 -1.884 1.00 20.13 N ATOM 0 H HIS A 301 4.264 9.426 -4.295 1.00 50.01 H new ATOM 0 HA HIS A 301 2.619 7.674 -2.917 1.00 70.02 H new ATOM 0 HB2 HIS A 301 2.309 9.388 -5.383 1.00 44.43 H new ATOM 0 HB3 HIS A 301 0.993 8.347 -4.875 1.00 44.43 H new ATOM 0 HD2 HIS A 301 3.049 10.172 -2.096 1.00 10.44 H new ATOM 0 HE1 HIS A 301 -0.743 12.052 -2.390 1.00 41.23 H new ATOM 0 HE2 HIS A 301 1.419 11.918 -1.052 1.00 20.13 H new ATOM 46 N ARG A 302 3.516 6.566 -5.883 1.00 41.41 N ATOM 47 CA ARG A 302 3.546 5.385 -6.736 1.00 11.01 C ATOM 48 C ARG A 302 4.960 4.821 -6.835 1.00 53.13 C ATOM 49 O ARG A 302 5.158 3.682 -7.258 1.00 45.10 O ATOM 50 CB ARG A 302 3.021 5.723 -8.132 1.00 55.22 C ATOM 51 CG ARG A 302 3.868 6.747 -8.870 1.00 14.54 C ATOM 52 CD ARG A 302 3.405 8.167 -8.578 1.00 51.12 C ATOM 53 NE ARG A 302 2.491 8.664 -9.602 1.00 55.31 N ATOM 54 CZ ARG A 302 2.869 8.977 -10.837 1.00 21.13 C ATOM 55 NH1 ARG A 302 4.138 8.842 -11.199 1.00 35.44 N ATOM 56 NH2 ARG A 302 1.978 9.423 -11.712 1.00 50.33 N ATOM 0 H ARG A 302 4.063 7.353 -6.233 1.00 41.41 H new ATOM 0 HA ARG A 302 2.902 4.628 -6.287 1.00 11.01 H new ATOM 0 HB2 ARG A 302 2.973 4.809 -8.724 1.00 55.22 H new ATOM 0 HB3 ARG A 302 2.002 6.101 -8.046 1.00 55.22 H new ATOM 0 HG2 ARG A 302 4.912 6.636 -8.577 1.00 14.54 H new ATOM 0 HG3 ARG A 302 3.816 6.559 -9.942 1.00 14.54 H new ATOM 0 HD2 ARG A 302 2.911 8.195 -7.607 1.00 51.12 H new ATOM 0 HD3 ARG A 302 4.271 8.825 -8.515 1.00 51.12 H new ATOM 0 HE ARG A 302 1.508 8.777 -9.356 1.00 55.31 H new ATOM 0 HH11 ARG A 302 4.826 8.497 -10.529 1.00 35.44 H new ATOM 0 HH12 ARG A 302 4.426 9.083 -12.147 1.00 35.44 H new ATOM 0 HH21 ARG A 302 1.001 9.526 -11.437 1.00 50.33 H new ATOM 0 HH22 ARG A 302 2.270 9.663 -12.660 1.00 50.33 H new ATOM 70 N LYS A 303 5.941 5.628 -6.444 1.00 22.24 N ATOM 71 CA LYS A 303 7.338 5.211 -6.487 1.00 61.02 C ATOM 72 C LYS A 303 7.601 4.083 -5.494 1.00 11.31 C ATOM 73 O LYS A 303 8.140 3.038 -5.857 1.00 34.02 O ATOM 74 CB LYS A 303 8.255 6.397 -6.183 1.00 44.32 C ATOM 75 CG LYS A 303 8.030 7.589 -7.097 1.00 50.23 C ATOM 76 CD LYS A 303 9.299 8.407 -7.270 1.00 43.14 C ATOM 77 CE LYS A 303 9.097 9.550 -8.253 1.00 33.03 C ATOM 78 NZ LYS A 303 8.271 10.643 -7.669 1.00 72.33 N ATOM 0 H LYS A 303 5.794 6.575 -6.094 1.00 22.24 H new ATOM 0 HA LYS A 303 7.550 4.843 -7.491 1.00 61.02 H new ATOM 0 HB2 LYS A 303 8.102 6.708 -5.150 1.00 44.32 H new ATOM 0 HB3 LYS A 303 9.293 6.075 -6.269 1.00 44.32 H new ATOM 0 HG2 LYS A 303 7.684 7.242 -8.071 1.00 50.23 H new ATOM 0 HG3 LYS A 303 7.242 8.220 -6.686 1.00 50.23 H new ATOM 0 HD2 LYS A 303 9.610 8.807 -6.305 1.00 43.14 H new ATOM 0 HD3 LYS A 303 10.104 7.762 -7.622 1.00 43.14 H new ATOM 0 HE2 LYS A 303 10.067 9.948 -8.552 1.00 33.03 H new ATOM 0 HE3 LYS A 303 8.615 9.173 -9.155 1.00 33.03 H new ATOM 0 HZ1 LYS A 303 8.156 11.403 -8.369 1.00 72.33 H new ATOM 0 HZ2 LYS A 303 7.336 10.270 -7.407 1.00 72.33 H new ATOM 0 HZ3 LYS A 303 8.743 11.021 -6.823 1.00 72.33 H new ATOM 92 N GLN A 304 7.216 4.304 -4.241 1.00 64.30 N ATOM 93 CA GLN A 304 7.411 3.305 -3.197 1.00 11.34 C ATOM 94 C GLN A 304 6.111 2.561 -2.905 1.00 50.44 C ATOM 95 O GLN A 304 5.017 3.027 -3.223 1.00 33.01 O ATOM 96 CB GLN A 304 7.931 3.968 -1.919 1.00 20.45 C ATOM 97 CG GLN A 304 9.446 4.069 -1.860 1.00 22.02 C ATOM 98 CD GLN A 304 9.998 3.784 -0.477 1.00 33.02 C ATOM 99 OE1 GLN A 304 9.580 2.834 0.187 1.00 42.42 O ATOM 100 NE2 GLN A 304 10.940 4.608 -0.033 1.00 75.45 N ATOM 0 H GLN A 304 6.768 5.164 -3.925 1.00 64.30 H new ATOM 0 HA GLN A 304 8.149 2.585 -3.551 1.00 11.34 H new ATOM 0 HB2 GLN A 304 7.505 4.968 -1.839 1.00 20.45 H new ATOM 0 HB3 GLN A 304 7.579 3.402 -1.057 1.00 20.45 H new ATOM 0 HG2 GLN A 304 9.881 3.367 -2.572 1.00 22.02 H new ATOM 0 HG3 GLN A 304 9.752 5.068 -2.170 1.00 22.02 H new ATOM 0 HE21 GLN A 304 11.257 5.382 -0.617 1.00 75.45 H new ATOM 0 HE22 GLN A 304 11.347 4.467 0.892 1.00 75.45 H new ATOM 109 N PRO A 305 6.232 1.378 -2.286 1.00 15.20 N ATOM 110 CA PRO A 305 5.077 0.546 -1.938 1.00 34.24 C ATOM 111 C PRO A 305 4.238 1.156 -0.820 1.00 31.44 C ATOM 112 O PRO A 305 4.487 2.281 -0.387 1.00 21.12 O ATOM 113 CB PRO A 305 5.713 -0.768 -1.474 1.00 42.33 C ATOM 114 CG PRO A 305 7.073 -0.384 -1.004 1.00 4.15 C ATOM 115 CD PRO A 305 7.505 0.762 -1.877 1.00 52.50 C ATOM 0 HA PRO A 305 4.391 0.431 -2.777 1.00 34.24 H new ATOM 0 HB2 PRO A 305 5.133 -1.228 -0.674 1.00 42.33 H new ATOM 0 HB3 PRO A 305 5.765 -1.492 -2.287 1.00 42.33 H new ATOM 0 HG2 PRO A 305 7.055 -0.090 0.045 1.00 4.15 H new ATOM 0 HG3 PRO A 305 7.766 -1.221 -1.088 1.00 4.15 H new ATOM 0 HD2 PRO A 305 8.136 1.466 -1.334 1.00 52.50 H new ATOM 0 HD3 PRO A 305 8.079 0.418 -2.737 1.00 52.50 H new ATOM 123 N CYS A 306 3.244 0.406 -0.357 1.00 31.45 N ATOM 124 CA CYS A 306 2.367 0.872 0.712 1.00 65.33 C ATOM 125 C CYS A 306 3.179 1.363 1.906 1.00 24.53 C ATOM 126 O CYS A 306 4.343 1.003 2.088 1.00 75.24 O ATOM 127 CB CYS A 306 1.422 -0.248 1.148 1.00 11.35 C ATOM 128 SG CYS A 306 -0.328 0.056 0.745 1.00 55.25 S ATOM 0 H CYS A 306 3.025 -0.527 -0.705 1.00 31.45 H new ATOM 0 HA CYS A 306 1.778 1.706 0.329 1.00 65.33 H new ATOM 0 HB2 CYS A 306 1.736 -1.178 0.675 1.00 11.35 H new ATOM 0 HB3 CYS A 306 1.516 -0.390 2.225 1.00 11.35 H new ATOM 0 HG CYS A 306 -1.074 -0.804 1.373 1.00 55.25 H new ATOM 133 N PRO A 307 2.553 2.204 2.742 1.00 1.41 N ATOM 134 CA PRO A 307 3.199 2.763 3.934 1.00 32.41 C ATOM 135 C PRO A 307 3.432 1.710 5.013 1.00 54.03 C ATOM 136 O PRO A 307 4.415 1.772 5.751 1.00 12.02 O ATOM 137 CB PRO A 307 2.198 3.814 4.421 1.00 71.34 C ATOM 138 CG PRO A 307 0.880 3.351 3.900 1.00 52.44 C ATOM 139 CD PRO A 307 1.167 2.676 2.587 1.00 0.44 C ATOM 0 HA PRO A 307 4.187 3.167 3.711 1.00 32.41 H new ATOM 0 HB2 PRO A 307 2.192 3.881 5.509 1.00 71.34 H new ATOM 0 HB3 PRO A 307 2.448 4.805 4.042 1.00 71.34 H new ATOM 0 HG2 PRO A 307 0.405 2.661 4.598 1.00 52.44 H new ATOM 0 HG3 PRO A 307 0.197 4.190 3.766 1.00 52.44 H new ATOM 0 HD2 PRO A 307 0.480 1.851 2.401 1.00 0.44 H new ATOM 0 HD3 PRO A 307 1.069 3.367 1.750 1.00 0.44 H new ATOM 147 N TYR A 308 2.523 0.745 5.097 1.00 32.13 N ATOM 148 CA TYR A 308 2.629 -0.320 6.087 1.00 33.23 C ATOM 149 C TYR A 308 2.724 -1.684 5.412 1.00 30.11 C ATOM 150 O TYR A 308 3.537 -2.524 5.796 1.00 63.23 O ATOM 151 CB TYR A 308 1.426 -0.289 7.032 1.00 2.12 C ATOM 152 CG TYR A 308 1.479 0.833 8.044 1.00 52.13 C ATOM 153 CD1 TYR A 308 2.357 0.785 9.119 1.00 15.43 C ATOM 154 CD2 TYR A 308 0.652 1.943 7.923 1.00 74.22 C ATOM 155 CE1 TYR A 308 2.408 1.808 10.046 1.00 14.32 C ATOM 156 CE2 TYR A 308 0.696 2.972 8.844 1.00 32.20 C ATOM 157 CZ TYR A 308 1.576 2.899 9.904 1.00 73.42 C ATOM 158 OH TYR A 308 1.625 3.921 10.824 1.00 14.03 O ATOM 0 H TYR A 308 1.705 0.678 4.492 1.00 32.13 H new ATOM 0 HA TYR A 308 3.540 -0.156 6.663 1.00 33.23 H new ATOM 0 HB2 TYR A 308 0.514 -0.192 6.443 1.00 2.12 H new ATOM 0 HB3 TYR A 308 1.365 -1.241 7.560 1.00 2.12 H new ATOM 0 HD1 TYR A 308 3.011 -0.067 9.232 1.00 15.43 H new ATOM 0 HD2 TYR A 308 -0.038 2.003 7.094 1.00 74.22 H new ATOM 0 HE1 TYR A 308 3.095 1.754 10.877 1.00 14.32 H new ATOM 0 HE2 TYR A 308 0.046 3.828 8.735 1.00 32.20 H new ATOM 0 HH TYR A 308 0.976 4.613 10.579 1.00 14.03 H new ATOM 168 N GLY A 309 1.886 -1.898 4.402 1.00 44.55 N ATOM 169 CA GLY A 309 1.891 -3.161 3.687 1.00 5.31 C ATOM 170 C GLY A 309 1.325 -4.297 4.515 1.00 43.44 C ATOM 171 O GLY A 309 0.109 -4.435 4.645 1.00 65.13 O ATOM 0 H GLY A 309 1.203 -1.219 4.066 1.00 44.55 H new ATOM 0 HA2 GLY A 309 1.310 -3.059 2.771 1.00 5.31 H new ATOM 0 HA3 GLY A 309 2.912 -3.404 3.392 1.00 5.31 H new ATOM 175 N LYS A 310 2.209 -5.116 5.075 1.00 42.12 N ATOM 176 CA LYS A 310 1.792 -6.248 5.893 1.00 1.14 C ATOM 177 C LYS A 310 1.096 -5.772 7.164 1.00 10.05 C ATOM 178 O LYS A 310 0.159 -6.409 7.648 1.00 3.02 O ATOM 179 CB LYS A 310 3.000 -7.115 6.256 1.00 44.55 C ATOM 180 CG LYS A 310 4.161 -6.328 6.840 1.00 33.01 C ATOM 181 CD LYS A 310 5.207 -7.246 7.448 1.00 4.22 C ATOM 182 CE LYS A 310 6.608 -6.677 7.290 1.00 41.31 C ATOM 183 NZ LYS A 310 6.832 -5.499 8.174 1.00 61.32 N ATOM 0 H LYS A 310 3.219 -5.016 4.977 1.00 42.12 H new ATOM 0 HA LYS A 310 1.087 -6.843 5.313 1.00 1.14 H new ATOM 0 HB2 LYS A 310 2.689 -7.874 6.974 1.00 44.55 H new ATOM 0 HB3 LYS A 310 3.341 -7.640 5.364 1.00 44.55 H new ATOM 0 HG2 LYS A 310 4.619 -5.720 6.060 1.00 33.01 H new ATOM 0 HG3 LYS A 310 3.790 -5.642 7.602 1.00 33.01 H new ATOM 0 HD2 LYS A 310 4.991 -7.395 8.506 1.00 4.22 H new ATOM 0 HD3 LYS A 310 5.155 -8.225 6.971 1.00 4.22 H new ATOM 0 HE2 LYS A 310 7.342 -7.449 7.521 1.00 41.31 H new ATOM 0 HE3 LYS A 310 6.767 -6.387 6.251 1.00 41.31 H new ATOM 0 HZ1 LYS A 310 7.799 -5.141 8.036 1.00 61.32 H new ATOM 0 HZ2 LYS A 310 6.149 -4.752 7.937 1.00 61.32 H new ATOM 0 HZ3 LYS A 310 6.705 -5.781 9.167 1.00 61.32 H new ATOM 197 N LYS A 311 1.558 -4.647 7.702 1.00 23.40 N ATOM 198 CA LYS A 311 0.979 -4.084 8.915 1.00 43.10 C ATOM 199 C LYS A 311 -0.260 -3.255 8.592 1.00 22.44 C ATOM 200 O LYS A 311 -1.072 -2.965 9.472 1.00 41.14 O ATOM 201 CB LYS A 311 2.010 -3.218 9.643 1.00 74.43 C ATOM 202 CG LYS A 311 3.121 -4.018 10.299 1.00 1.04 C ATOM 203 CD LYS A 311 4.286 -3.128 10.701 1.00 51.30 C ATOM 204 CE LYS A 311 5.007 -3.672 11.925 1.00 12.12 C ATOM 205 NZ LYS A 311 5.211 -5.144 11.840 1.00 62.23 N ATOM 0 H LYS A 311 2.333 -4.108 7.316 1.00 23.40 H new ATOM 0 HA LYS A 311 0.684 -4.909 9.564 1.00 43.10 H new ATOM 0 HB2 LYS A 311 2.449 -2.517 8.933 1.00 74.43 H new ATOM 0 HB3 LYS A 311 1.502 -2.626 10.404 1.00 74.43 H new ATOM 0 HG2 LYS A 311 2.732 -4.529 11.179 1.00 1.04 H new ATOM 0 HG3 LYS A 311 3.471 -4.788 9.612 1.00 1.04 H new ATOM 0 HD2 LYS A 311 4.987 -3.047 9.870 1.00 51.30 H new ATOM 0 HD3 LYS A 311 3.922 -2.122 10.909 1.00 51.30 H new ATOM 0 HE2 LYS A 311 5.973 -3.177 12.027 1.00 12.12 H new ATOM 0 HE3 LYS A 311 4.431 -3.436 12.820 1.00 12.12 H new ATOM 0 HZ1 LYS A 311 5.973 -5.427 12.488 1.00 62.23 H new ATOM 0 HZ2 LYS A 311 4.332 -5.632 12.105 1.00 62.23 H new ATOM 0 HZ3 LYS A 311 5.471 -5.403 10.867 1.00 62.23 H new ATOM 219 N CYS A 312 -0.401 -2.879 7.326 1.00 41.41 N ATOM 220 CA CYS A 312 -1.542 -2.084 6.886 1.00 44.23 C ATOM 221 C CYS A 312 -2.853 -2.722 7.332 1.00 35.32 C ATOM 222 O CYS A 312 -2.910 -3.919 7.616 1.00 71.31 O ATOM 223 CB CYS A 312 -1.527 -1.933 5.363 1.00 14.35 C ATOM 224 SG CYS A 312 -2.338 -0.417 4.760 1.00 53.10 S ATOM 0 H CYS A 312 0.261 -3.112 6.586 1.00 41.41 H new ATOM 0 HA CYS A 312 -1.465 -1.098 7.343 1.00 44.23 H new ATOM 0 HB2 CYS A 312 -0.493 -1.942 5.018 1.00 14.35 H new ATOM 0 HB3 CYS A 312 -2.019 -2.798 4.918 1.00 14.35 H new ATOM 0 HG CYS A 312 -1.924 -0.153 3.556 1.00 53.10 H new ATOM 229 N THR A 313 -3.908 -1.915 7.392 1.00 74.34 N ATOM 230 CA THR A 313 -5.219 -2.400 7.803 1.00 12.11 C ATOM 231 C THR A 313 -6.198 -2.398 6.635 1.00 71.40 C ATOM 232 O THR A 313 -7.118 -3.215 6.582 1.00 72.22 O ATOM 233 CB THR A 313 -5.800 -1.545 8.946 1.00 71.41 C ATOM 234 OG1 THR A 313 -5.783 -0.161 8.581 1.00 21.41 O ATOM 235 CG2 THR A 313 -5.008 -1.747 10.228 1.00 23.13 C ATOM 0 H THR A 313 -3.879 -0.922 7.161 1.00 74.34 H new ATOM 0 HA THR A 313 -5.082 -3.422 8.156 1.00 12.11 H new ATOM 0 HB THR A 313 -6.829 -1.861 9.120 1.00 71.41 H new ATOM 0 HG1 THR A 313 -6.155 0.375 9.312 1.00 21.41 H new ATOM 0 HG21 THR A 313 -5.436 -1.134 11.021 1.00 23.13 H new ATOM 0 HG22 THR A 313 -5.049 -2.797 10.519 1.00 23.13 H new ATOM 0 HG23 THR A 313 -3.970 -1.456 10.064 1.00 23.13 H new ATOM 243 N TYR A 314 -5.995 -1.477 5.700 1.00 4.32 N ATOM 244 CA TYR A 314 -6.860 -1.369 4.532 1.00 54.33 C ATOM 245 C TYR A 314 -6.858 -2.666 3.729 1.00 43.42 C ATOM 246 O TYR A 314 -7.902 -3.276 3.509 1.00 55.15 O ATOM 247 CB TYR A 314 -6.413 -0.205 3.645 1.00 14.11 C ATOM 248 CG TYR A 314 -6.159 1.075 4.408 1.00 33.14 C ATOM 249 CD1 TYR A 314 -7.138 1.625 5.227 1.00 53.21 C ATOM 250 CD2 TYR A 314 -4.940 1.736 4.312 1.00 74.23 C ATOM 251 CE1 TYR A 314 -6.912 2.795 5.925 1.00 3.20 C ATOM 252 CE2 TYR A 314 -4.704 2.904 5.007 1.00 14.44 C ATOM 253 CZ TYR A 314 -5.693 3.431 5.813 1.00 0.20 C ATOM 254 OH TYR A 314 -5.462 4.597 6.507 1.00 72.24 O ATOM 0 H TYR A 314 -5.238 -0.794 5.728 1.00 4.32 H new ATOM 0 HA TYR A 314 -7.876 -1.182 4.881 1.00 54.33 H new ATOM 0 HB2 TYR A 314 -5.503 -0.490 3.117 1.00 14.11 H new ATOM 0 HB3 TYR A 314 -7.176 -0.022 2.889 1.00 14.11 H new ATOM 0 HD1 TYR A 314 -8.093 1.128 5.319 1.00 53.21 H new ATOM 0 HD2 TYR A 314 -4.164 1.328 3.682 1.00 74.23 H new ATOM 0 HE1 TYR A 314 -7.685 3.210 6.555 1.00 3.20 H new ATOM 0 HE2 TYR A 314 -3.750 3.404 4.921 1.00 14.44 H new ATOM 0 HH TYR A 314 -4.554 4.915 6.319 1.00 72.24 H new ATOM 264 N GLY A 315 -5.672 -3.082 3.294 1.00 51.32 N ATOM 265 CA GLY A 315 -5.553 -4.304 2.520 1.00 30.05 C ATOM 266 C GLY A 315 -6.079 -4.149 1.107 1.00 13.24 C ATOM 267 O GLY A 315 -5.304 -4.003 0.161 1.00 14.13 O ATOM 0 H GLY A 315 -4.792 -2.595 3.464 1.00 51.32 H new ATOM 0 HA2 GLY A 315 -4.507 -4.607 2.484 1.00 30.05 H new ATOM 0 HA3 GLY A 315 -6.099 -5.103 3.022 1.00 30.05 H new ATOM 271 N ILE A 316 -7.400 -4.183 0.963 1.00 13.33 N ATOM 272 CA ILE A 316 -8.028 -4.046 -0.345 1.00 74.24 C ATOM 273 C ILE A 316 -8.489 -2.612 -0.586 1.00 33.32 C ATOM 274 O ILE A 316 -8.629 -2.177 -1.729 1.00 33.21 O ATOM 275 CB ILE A 316 -9.235 -4.992 -0.491 1.00 65.13 C ATOM 276 CG1 ILE A 316 -8.810 -6.439 -0.229 1.00 53.32 C ATOM 277 CG2 ILE A 316 -9.847 -4.858 -1.878 1.00 31.43 C ATOM 278 CD1 ILE A 316 -9.970 -7.406 -0.165 1.00 33.44 C ATOM 0 H ILE A 316 -8.055 -4.304 1.735 1.00 13.33 H new ATOM 0 HA ILE A 316 -7.275 -4.313 -1.086 1.00 74.24 H new ATOM 0 HB ILE A 316 -9.988 -4.714 0.246 1.00 65.13 H new ATOM 0 HG12 ILE A 316 -8.126 -6.756 -1.016 1.00 53.32 H new ATOM 0 HG13 ILE A 316 -8.258 -6.483 0.710 1.00 53.32 H new ATOM 0 HG21 ILE A 316 -10.699 -5.532 -1.967 1.00 31.43 H new ATOM 0 HG22 ILE A 316 -10.180 -3.831 -2.031 1.00 31.43 H new ATOM 0 HG23 ILE A 316 -9.102 -5.114 -2.631 1.00 31.43 H new ATOM 0 HD11 ILE A 316 -9.595 -8.412 0.023 1.00 33.44 H new ATOM 0 HD12 ILE A 316 -10.644 -7.113 0.640 1.00 33.44 H new ATOM 0 HD13 ILE A 316 -10.509 -7.391 -1.112 1.00 33.44 H new ATOM 290 N LYS A 317 -8.723 -1.881 0.499 1.00 23.52 N ATOM 291 CA LYS A 317 -9.165 -0.494 0.407 1.00 21.50 C ATOM 292 C LYS A 317 -7.994 0.464 0.600 1.00 5.03 C ATOM 293 O LYS A 317 -8.177 1.609 1.015 1.00 34.54 O ATOM 294 CB LYS A 317 -10.246 -0.213 1.453 1.00 64.34 C ATOM 295 CG LYS A 317 -9.757 -0.345 2.884 1.00 25.34 C ATOM 296 CD LYS A 317 -10.913 -0.351 3.871 1.00 51.02 C ATOM 297 CE LYS A 317 -11.474 1.047 4.080 1.00 33.53 C ATOM 298 NZ LYS A 317 -12.800 1.016 4.759 1.00 5.31 N ATOM 0 H LYS A 317 -8.614 -2.226 1.453 1.00 23.52 H new ATOM 0 HA LYS A 317 -9.580 -0.335 -0.588 1.00 21.50 H new ATOM 0 HB2 LYS A 317 -10.633 0.795 1.302 1.00 64.34 H new ATOM 0 HB3 LYS A 317 -11.078 -0.900 1.297 1.00 64.34 H new ATOM 0 HG2 LYS A 317 -9.183 -1.265 2.990 1.00 25.34 H new ATOM 0 HG3 LYS A 317 -9.083 0.480 3.117 1.00 25.34 H new ATOM 0 HD2 LYS A 317 -11.701 -1.010 3.506 1.00 51.02 H new ATOM 0 HD3 LYS A 317 -10.576 -0.755 4.825 1.00 51.02 H new ATOM 0 HE2 LYS A 317 -10.775 1.634 4.675 1.00 33.53 H new ATOM 0 HE3 LYS A 317 -11.571 1.548 3.117 1.00 33.53 H new ATOM 0 HZ1 LYS A 317 -13.149 1.988 4.883 1.00 5.31 H new ATOM 0 HZ2 LYS A 317 -13.475 0.477 4.179 1.00 5.31 H new ATOM 0 HZ3 LYS A 317 -12.703 0.561 5.689 1.00 5.31 H new ATOM 312 N CYS A 318 -6.791 -0.011 0.295 1.00 0.51 N ATOM 313 CA CYS A 318 -5.590 0.804 0.434 1.00 64.11 C ATOM 314 C CYS A 318 -5.382 1.680 -0.798 1.00 65.02 C ATOM 315 O CYS A 318 -5.679 1.271 -1.921 1.00 54.22 O ATOM 316 CB CYS A 318 -4.365 -0.088 0.652 1.00 75.15 C ATOM 317 SG CYS A 318 -2.885 0.808 1.221 1.00 64.54 S ATOM 0 H CYS A 318 -6.622 -0.956 -0.050 1.00 0.51 H new ATOM 0 HA CYS A 318 -5.719 1.451 1.301 1.00 64.11 H new ATOM 0 HB2 CYS A 318 -4.614 -0.857 1.383 1.00 75.15 H new ATOM 0 HB3 CYS A 318 -4.130 -0.599 -0.282 1.00 75.15 H new ATOM 0 HG CYS A 318 -1.842 0.378 0.575 1.00 64.54 H new ATOM 322 N ARG A 319 -4.867 2.886 -0.580 1.00 21.10 N ATOM 323 CA ARG A 319 -4.620 3.820 -1.671 1.00 51.23 C ATOM 324 C ARG A 319 -3.168 3.744 -2.134 1.00 64.23 C ATOM 325 O ARG A 319 -2.607 4.727 -2.618 1.00 5.22 O ATOM 326 CB ARG A 319 -4.953 5.248 -1.234 1.00 50.15 C ATOM 327 CG ARG A 319 -6.397 5.431 -0.799 1.00 32.41 C ATOM 328 CD ARG A 319 -7.322 5.610 -1.993 1.00 25.32 C ATOM 329 NE ARG A 319 -8.681 5.953 -1.586 1.00 30.33 N ATOM 330 CZ ARG A 319 -9.600 6.428 -2.420 1.00 23.34 C ATOM 331 NH1 ARG A 319 -9.306 6.614 -3.699 1.00 14.21 N ATOM 332 NH2 ARG A 319 -10.816 6.717 -1.974 1.00 61.24 N ATOM 0 H ARG A 319 -4.613 3.239 0.343 1.00 21.10 H new ATOM 0 HA ARG A 319 -5.264 3.543 -2.505 1.00 51.23 H new ATOM 0 HB2 ARG A 319 -4.296 5.529 -0.411 1.00 50.15 H new ATOM 0 HB3 ARG A 319 -4.742 5.930 -2.058 1.00 50.15 H new ATOM 0 HG2 ARG A 319 -6.715 4.565 -0.218 1.00 32.41 H new ATOM 0 HG3 ARG A 319 -6.474 6.300 -0.145 1.00 32.41 H new ATOM 0 HD2 ARG A 319 -6.929 6.393 -2.641 1.00 25.32 H new ATOM 0 HD3 ARG A 319 -7.340 4.691 -2.578 1.00 25.32 H new ATOM 0 HE ARG A 319 -8.939 5.821 -0.608 1.00 30.33 H new ATOM 0 HH11 ARG A 319 -8.372 6.392 -4.045 1.00 14.21 H new ATOM 0 HH12 ARG A 319 -10.013 6.979 -4.337 1.00 14.21 H new ATOM 0 HH21 ARG A 319 -11.046 6.575 -0.990 1.00 61.24 H new ATOM 0 HH22 ARG A 319 -11.521 7.082 -2.615 1.00 61.24 H new ATOM 346 N PHE A 320 -2.564 2.570 -1.980 1.00 21.51 N ATOM 347 CA PHE A 320 -1.177 2.365 -2.380 1.00 71.03 C ATOM 348 C PHE A 320 -0.973 0.959 -2.936 1.00 71.25 C ATOM 349 O PHE A 320 -1.885 0.133 -2.915 1.00 74.11 O ATOM 350 CB PHE A 320 -0.242 2.596 -1.191 1.00 44.00 C ATOM 351 CG PHE A 320 0.297 3.996 -1.116 1.00 1.53 C ATOM 352 CD1 PHE A 320 -0.493 5.033 -0.647 1.00 20.24 C ATOM 353 CD2 PHE A 320 1.595 4.275 -1.514 1.00 51.13 C ATOM 354 CE1 PHE A 320 0.000 6.322 -0.576 1.00 24.04 C ATOM 355 CE2 PHE A 320 2.094 5.563 -1.445 1.00 51.11 C ATOM 356 CZ PHE A 320 1.295 6.587 -0.977 1.00 12.51 C ATOM 0 H PHE A 320 -3.014 1.746 -1.581 1.00 21.51 H new ATOM 0 HA PHE A 320 -0.941 3.084 -3.164 1.00 71.03 H new ATOM 0 HB2 PHE A 320 -0.778 2.371 -0.269 1.00 44.00 H new ATOM 0 HB3 PHE A 320 0.592 1.897 -1.254 1.00 44.00 H new ATOM 0 HD1 PHE A 320 -1.507 4.832 -0.333 1.00 20.24 H new ATOM 0 HD2 PHE A 320 2.224 3.478 -1.882 1.00 51.13 H new ATOM 0 HE1 PHE A 320 -0.626 7.121 -0.208 1.00 24.04 H new ATOM 0 HE2 PHE A 320 3.108 5.768 -1.757 1.00 51.11 H new ATOM 0 HZ PHE A 320 1.682 7.594 -0.924 1.00 12.51 H new ATOM 366 N PHE A 321 0.231 0.695 -3.434 1.00 31.01 N ATOM 367 CA PHE A 321 0.555 -0.610 -3.997 1.00 42.44 C ATOM 368 C PHE A 321 1.126 -1.537 -2.929 1.00 21.42 C ATOM 369 O PHE A 321 2.099 -1.200 -2.254 1.00 0.12 O ATOM 370 CB PHE A 321 1.556 -0.458 -5.146 1.00 30.40 C ATOM 371 CG PHE A 321 1.827 -1.742 -5.877 1.00 61.31 C ATOM 372 CD1 PHE A 321 2.829 -2.599 -5.453 1.00 4.21 C ATOM 373 CD2 PHE A 321 1.078 -2.092 -6.990 1.00 11.12 C ATOM 374 CE1 PHE A 321 3.081 -3.780 -6.126 1.00 2.11 C ATOM 375 CE2 PHE A 321 1.325 -3.272 -7.666 1.00 31.13 C ATOM 376 CZ PHE A 321 2.327 -4.117 -7.233 1.00 23.11 C ATOM 0 H PHE A 321 0.998 1.367 -3.459 1.00 31.01 H new ATOM 0 HA PHE A 321 -0.365 -1.051 -4.381 1.00 42.44 H new ATOM 0 HB2 PHE A 321 1.177 0.280 -5.853 1.00 30.40 H new ATOM 0 HB3 PHE A 321 2.494 -0.069 -4.751 1.00 30.40 H new ATOM 0 HD1 PHE A 321 3.420 -2.342 -4.587 1.00 4.21 H new ATOM 0 HD2 PHE A 321 0.292 -1.435 -7.333 1.00 11.12 H new ATOM 0 HE1 PHE A 321 3.867 -4.439 -5.786 1.00 2.11 H new ATOM 0 HE2 PHE A 321 0.735 -3.533 -8.532 1.00 31.13 H new ATOM 0 HZ PHE A 321 2.521 -5.040 -7.759 1.00 23.11 H new ATOM 386 N HIS A 322 0.514 -2.707 -2.781 1.00 20.42 N ATOM 387 CA HIS A 322 0.960 -3.685 -1.794 1.00 42.52 C ATOM 388 C HIS A 322 1.932 -4.682 -2.419 1.00 3.21 C ATOM 389 O HIS A 322 1.937 -4.906 -3.630 1.00 3.13 O ATOM 390 CB HIS A 322 -0.237 -4.426 -1.200 1.00 51.23 C ATOM 391 CG HIS A 322 -0.854 -3.725 -0.029 1.00 61.33 C ATOM 392 ND1 HIS A 322 -0.563 -4.047 1.279 1.00 0.13 N ATOM 393 CD2 HIS A 322 -1.751 -2.712 0.025 1.00 4.11 C ATOM 394 CE1 HIS A 322 -1.254 -3.264 2.088 1.00 14.22 C ATOM 395 NE2 HIS A 322 -1.983 -2.444 1.352 1.00 72.32 N ATOM 0 H HIS A 322 -0.292 -3.002 -3.332 1.00 20.42 H new ATOM 0 HA HIS A 322 1.477 -3.150 -0.997 1.00 42.52 H new ATOM 0 HB2 HIS A 322 -0.993 -4.557 -1.974 1.00 51.23 H new ATOM 0 HB3 HIS A 322 0.080 -5.422 -0.891 1.00 51.23 H new ATOM 0 HD2 HIS A 322 -2.200 -2.209 -0.818 1.00 4.11 H new ATOM 0 HE1 HIS A 322 -1.228 -3.290 3.167 1.00 14.22 H new ATOM 0 HE2 HIS A 322 -2.615 -1.728 1.711 1.00 72.32 H new ATOM 404 N PRO A 323 2.775 -5.296 -1.574 1.00 54.41 N ATOM 405 CA PRO A 323 3.765 -6.279 -2.022 1.00 5.44 C ATOM 406 C PRO A 323 3.123 -7.583 -2.483 1.00 11.43 C ATOM 407 O PRO A 323 3.618 -8.238 -3.398 1.00 73.25 O ATOM 408 CB PRO A 323 4.618 -6.516 -0.772 1.00 4.41 C ATOM 409 CG PRO A 323 3.720 -6.183 0.368 1.00 14.31 C ATOM 410 CD PRO A 323 2.824 -5.078 -0.119 1.00 34.41 C ATOM 0 HA PRO A 323 4.332 -5.923 -2.882 1.00 5.44 H new ATOM 0 HB2 PRO A 323 4.961 -7.549 -0.717 1.00 4.41 H new ATOM 0 HB3 PRO A 323 5.507 -5.885 -0.774 1.00 4.41 H new ATOM 0 HG2 PRO A 323 3.137 -7.052 0.672 1.00 14.31 H new ATOM 0 HG3 PRO A 323 4.295 -5.864 1.237 1.00 14.31 H new ATOM 0 HD2 PRO A 323 1.833 -5.137 0.330 1.00 34.41 H new ATOM 0 HD3 PRO A 323 3.227 -4.096 0.127 1.00 34.41 H new ATOM 418 N GLU A 324 2.018 -7.951 -1.842 1.00 51.11 N ATOM 419 CA GLU A 324 1.308 -9.177 -2.187 1.00 42.20 C ATOM 420 C GLU A 324 0.013 -8.865 -2.933 1.00 45.11 C ATOM 421 O GLU A 324 -0.471 -9.675 -3.723 1.00 63.14 O ATOM 422 CB GLU A 324 1.000 -9.987 -0.926 1.00 43.42 C ATOM 423 CG GLU A 324 2.231 -10.319 -0.099 1.00 44.55 C ATOM 424 CD GLU A 324 1.888 -10.736 1.317 1.00 64.43 C ATOM 425 OE1 GLU A 324 1.395 -11.870 1.497 1.00 43.23 O ATOM 426 OE2 GLU A 324 2.111 -9.932 2.245 1.00 51.44 O ATOM 0 H GLU A 324 1.596 -7.418 -1.082 1.00 51.11 H new ATOM 0 HA GLU A 324 1.951 -9.766 -2.841 1.00 42.20 H new ATOM 0 HB2 GLU A 324 0.298 -9.428 -0.308 1.00 43.42 H new ATOM 0 HB3 GLU A 324 0.504 -10.915 -1.212 1.00 43.42 H new ATOM 0 HG2 GLU A 324 2.785 -11.121 -0.586 1.00 44.55 H new ATOM 0 HG3 GLU A 324 2.889 -9.450 -0.069 1.00 44.55 H new