USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 299 SER OG : rot -27:sc= 0.18 USER MOD Single : A 301 HIS : no HE2:sc= -0.762 K(o=-0.76,f=-3.3!) USER MOD Single : A 303 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0116) USER MOD Single : A 304 GLN : amide:sc= -1.45 X(o=-1.4,f=-1.4) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 313 THR OG1 : rot 180:sc= 0.0198 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 135:sc= 0.359 (180deg=-0.0689) USER MOD Single : A 322 HIS : no HE2:sc= -5.87 K(o=-5.9,f=-10!) USER MOD Single : A 327 SER OG : rot -42:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 9.398 12.384 -0.802 1.00 44.13 N ATOM 2 CA SER A 299 8.140 11.651 -0.738 1.00 64.21 C ATOM 3 C SER A 299 7.982 10.737 -1.950 1.00 43.11 C ATOM 4 O SER A 299 8.344 11.104 -3.067 1.00 71.25 O ATOM 5 CB SER A 299 6.961 12.623 -0.661 1.00 61.44 C ATOM 6 OG SER A 299 7.044 13.606 -1.678 1.00 45.32 O ATOM 0 HA SER A 299 8.152 11.035 0.161 1.00 64.21 H new ATOM 0 HB2 SER A 299 6.025 12.073 -0.758 1.00 61.44 H new ATOM 0 HB3 SER A 299 6.947 13.106 0.316 1.00 61.44 H new ATOM 0 HG SER A 299 7.983 13.746 -1.922 1.00 45.32 H new ATOM 12 N GLU A 300 7.439 9.546 -1.719 1.00 2.12 N ATOM 13 CA GLU A 300 7.234 8.579 -2.791 1.00 51.25 C ATOM 14 C GLU A 300 5.748 8.300 -2.995 1.00 51.34 C ATOM 15 O GLU A 300 5.155 7.485 -2.288 1.00 75.21 O ATOM 16 CB GLU A 300 7.971 7.275 -2.480 1.00 2.12 C ATOM 17 CG GLU A 300 9.414 7.479 -2.052 1.00 32.35 C ATOM 18 CD GLU A 300 9.561 7.632 -0.550 1.00 44.42 C ATOM 19 OE1 GLU A 300 10.298 8.544 -0.118 1.00 63.42 O ATOM 20 OE2 GLU A 300 8.940 6.844 0.191 1.00 64.50 O ATOM 0 H GLU A 300 7.133 9.228 -0.799 1.00 2.12 H new ATOM 0 HA GLU A 300 7.636 9.004 -3.711 1.00 51.25 H new ATOM 0 HB2 GLU A 300 7.438 6.746 -1.690 1.00 2.12 H new ATOM 0 HB3 GLU A 300 7.950 6.636 -3.363 1.00 2.12 H new ATOM 0 HG2 GLU A 300 10.012 6.631 -2.387 1.00 32.35 H new ATOM 0 HG3 GLU A 300 9.813 8.366 -2.545 1.00 32.35 H new ATOM 28 N HIS A 301 5.151 8.985 -3.966 1.00 53.11 N ATOM 29 CA HIS A 301 3.733 8.811 -4.265 1.00 24.15 C ATOM 30 C HIS A 301 3.501 7.543 -5.080 1.00 10.10 C ATOM 31 O HIS A 301 2.637 6.730 -4.749 1.00 44.13 O ATOM 32 CB HIS A 301 3.199 10.026 -5.024 1.00 34.42 C ATOM 33 CG HIS A 301 1.792 9.855 -5.511 1.00 21.51 C ATOM 34 ND1 HIS A 301 0.965 8.837 -5.084 1.00 24.24 N ATOM 35 CD2 HIS A 301 1.067 10.581 -6.395 1.00 33.25 C ATOM 36 CE1 HIS A 301 -0.207 8.943 -5.683 1.00 43.02 C ATOM 37 NE2 HIS A 301 -0.171 9.993 -6.484 1.00 52.53 N ATOM 0 H HIS A 301 5.627 9.665 -4.559 1.00 53.11 H new ATOM 0 HA HIS A 301 3.196 8.717 -3.321 1.00 24.15 H new ATOM 0 HB2 HIS A 301 3.247 10.900 -4.374 1.00 34.42 H new ATOM 0 HB3 HIS A 301 3.848 10.226 -5.876 1.00 34.42 H new ATOM 0 HD1 HIS A 301 1.219 8.115 -4.410 1.00 24.24 H new ATOM 0 HD2 HIS A 301 1.400 11.458 -6.930 1.00 33.25 H new ATOM 0 HE1 HIS A 301 -1.051 8.284 -5.542 1.00 43.02 H new ATOM 46 N ARG A 302 4.276 7.380 -6.146 1.00 44.30 N ATOM 47 CA ARG A 302 4.154 6.213 -7.010 1.00 34.25 C ATOM 48 C ARG A 302 5.522 5.598 -7.292 1.00 53.14 C ATOM 49 O ARG A 302 5.781 5.111 -8.392 1.00 54.54 O ATOM 50 CB ARG A 302 3.472 6.594 -8.326 1.00 64.20 C ATOM 51 CG ARG A 302 4.205 7.679 -9.098 1.00 65.54 C ATOM 52 CD ARG A 302 4.057 7.489 -10.601 1.00 1.24 C ATOM 53 NE ARG A 302 4.148 8.755 -11.323 1.00 21.22 N ATOM 54 CZ ARG A 302 3.978 8.866 -12.636 1.00 13.21 C ATOM 55 NH1 ARG A 302 3.707 7.793 -13.365 1.00 65.24 N ATOM 56 NH2 ARG A 302 4.076 10.052 -13.221 1.00 10.40 N ATOM 0 H ARG A 302 4.996 8.043 -6.433 1.00 44.30 H new ATOM 0 HA ARG A 302 3.543 5.473 -6.493 1.00 34.25 H new ATOM 0 HB2 ARG A 302 3.389 5.706 -8.953 1.00 64.20 H new ATOM 0 HB3 ARG A 302 2.457 6.932 -8.115 1.00 64.20 H new ATOM 0 HG2 ARG A 302 3.815 8.656 -8.813 1.00 65.54 H new ATOM 0 HG3 ARG A 302 5.262 7.667 -8.831 1.00 65.54 H new ATOM 0 HD2 ARG A 302 4.832 6.811 -10.959 1.00 1.24 H new ATOM 0 HD3 ARG A 302 3.097 7.018 -10.814 1.00 1.24 H new ATOM 0 HE ARG A 302 4.353 9.600 -10.790 1.00 21.22 H new ATOM 0 HH11 ARG A 302 3.628 6.879 -12.918 1.00 65.24 H new ATOM 0 HH12 ARG A 302 3.577 7.881 -14.373 1.00 65.24 H new ATOM 0 HH21 ARG A 302 4.282 10.880 -12.663 1.00 10.40 H new ATOM 0 HH22 ARG A 302 3.945 10.136 -14.229 1.00 10.40 H new ATOM 70 N LYS A 303 6.395 5.625 -6.290 1.00 14.21 N ATOM 71 CA LYS A 303 7.735 5.071 -6.429 1.00 5.15 C ATOM 72 C LYS A 303 7.965 3.946 -5.424 1.00 4.20 C ATOM 73 O LYS A 303 8.666 2.977 -5.715 1.00 72.51 O ATOM 74 CB LYS A 303 8.785 6.166 -6.233 1.00 11.33 C ATOM 75 CG LYS A 303 8.659 7.315 -7.219 1.00 74.31 C ATOM 76 CD LYS A 303 9.990 8.013 -7.436 1.00 4.14 C ATOM 77 CE LYS A 303 9.812 9.343 -8.151 1.00 74.15 C ATOM 78 NZ LYS A 303 9.303 10.402 -7.237 1.00 35.34 N ATOM 0 H LYS A 303 6.197 6.025 -5.373 1.00 14.21 H new ATOM 0 HA LYS A 303 7.829 4.662 -7.435 1.00 5.15 H new ATOM 0 HB2 LYS A 303 8.704 6.558 -5.219 1.00 11.33 H new ATOM 0 HB3 LYS A 303 9.778 5.726 -6.326 1.00 11.33 H new ATOM 0 HG2 LYS A 303 8.285 6.939 -8.171 1.00 74.31 H new ATOM 0 HG3 LYS A 303 7.927 8.033 -6.850 1.00 74.31 H new ATOM 0 HD2 LYS A 303 10.476 8.178 -6.475 1.00 4.14 H new ATOM 0 HD3 LYS A 303 10.648 7.370 -8.020 1.00 4.14 H new ATOM 0 HE2 LYS A 303 10.766 9.657 -8.575 1.00 74.15 H new ATOM 0 HE3 LYS A 303 9.119 9.218 -8.983 1.00 74.15 H new ATOM 0 HZ1 LYS A 303 9.292 11.315 -7.735 1.00 35.34 H new ATOM 0 HZ2 LYS A 303 8.338 10.163 -6.931 1.00 35.34 H new ATOM 0 HZ3 LYS A 303 9.923 10.470 -6.405 1.00 35.34 H new ATOM 92 N GLN A 304 7.371 4.082 -4.243 1.00 65.14 N ATOM 93 CA GLN A 304 7.511 3.076 -3.197 1.00 42.15 C ATOM 94 C GLN A 304 6.174 2.404 -2.906 1.00 64.20 C ATOM 95 O GLN A 304 5.106 2.927 -3.225 1.00 71.51 O ATOM 96 CB GLN A 304 8.066 3.711 -1.921 1.00 51.44 C ATOM 97 CG GLN A 304 9.585 3.754 -1.873 1.00 53.42 C ATOM 98 CD GLN A 304 10.178 2.587 -1.110 1.00 32.25 C ATOM 99 OE1 GLN A 304 10.153 2.558 0.121 1.00 70.03 O ATOM 100 NE2 GLN A 304 10.715 1.615 -1.838 1.00 33.34 N ATOM 0 H GLN A 304 6.788 4.879 -3.987 1.00 65.14 H new ATOM 0 HA GLN A 304 8.209 2.316 -3.549 1.00 42.15 H new ATOM 0 HB2 GLN A 304 7.679 4.726 -1.833 1.00 51.44 H new ATOM 0 HB3 GLN A 304 7.699 3.154 -1.059 1.00 51.44 H new ATOM 0 HG2 GLN A 304 9.977 3.755 -2.890 1.00 53.42 H new ATOM 0 HG3 GLN A 304 9.904 4.687 -1.408 1.00 53.42 H new ATOM 0 HE21 GLN A 304 10.714 1.680 -2.856 1.00 33.34 H new ATOM 0 HE22 GLN A 304 11.129 0.803 -1.379 1.00 33.34 H new ATOM 109 N PRO A 305 6.231 1.216 -2.285 1.00 2.44 N ATOM 110 CA PRO A 305 5.033 0.446 -1.937 1.00 4.34 C ATOM 111 C PRO A 305 4.228 1.101 -0.820 1.00 3.35 C ATOM 112 O PRO A 305 4.534 2.215 -0.390 1.00 51.02 O ATOM 113 CB PRO A 305 5.599 -0.897 -1.470 1.00 34.41 C ATOM 114 CG PRO A 305 6.978 -0.587 -1.000 1.00 55.15 C ATOM 115 CD PRO A 305 7.470 0.533 -1.875 1.00 2.45 C ATOM 0 HA PRO A 305 4.342 0.365 -2.776 1.00 4.34 H new ATOM 0 HB2 PRO A 305 4.995 -1.324 -0.669 1.00 34.41 H new ATOM 0 HB3 PRO A 305 5.612 -1.624 -2.282 1.00 34.41 H new ATOM 0 HG2 PRO A 305 6.976 -0.291 0.049 1.00 55.15 H new ATOM 0 HG3 PRO A 305 7.625 -1.461 -1.083 1.00 55.15 H new ATOM 0 HD2 PRO A 305 8.137 1.203 -1.333 1.00 2.45 H new ATOM 0 HD3 PRO A 305 8.025 0.157 -2.735 1.00 2.45 H new ATOM 123 N CYS A 306 3.197 0.405 -0.352 1.00 64.12 N ATOM 124 CA CYS A 306 2.347 0.918 0.714 1.00 12.32 C ATOM 125 C CYS A 306 3.185 1.368 1.909 1.00 1.12 C ATOM 126 O CYS A 306 4.329 0.950 2.090 1.00 74.44 O ATOM 127 CB CYS A 306 1.344 -0.149 1.155 1.00 71.55 C ATOM 128 SG CYS A 306 -0.388 0.244 0.745 1.00 43.20 S ATOM 0 H CYS A 306 2.930 -0.518 -0.696 1.00 64.12 H new ATOM 0 HA CYS A 306 1.803 1.780 0.327 1.00 12.32 H new ATOM 0 HB2 CYS A 306 1.610 -1.098 0.689 1.00 71.55 H new ATOM 0 HB3 CYS A 306 1.428 -0.289 2.233 1.00 71.55 H new ATOM 133 N PRO A 307 2.603 2.241 2.745 1.00 74.45 N ATOM 134 CA PRO A 307 3.277 2.764 3.937 1.00 53.42 C ATOM 135 C PRO A 307 3.457 1.701 5.015 1.00 0.53 C ATOM 136 O PRO A 307 4.434 1.724 5.765 1.00 72.23 O ATOM 137 CB PRO A 307 2.330 3.865 4.424 1.00 71.10 C ATOM 138 CG PRO A 307 0.991 3.469 3.905 1.00 11.31 C ATOM 139 CD PRO A 307 1.241 2.781 2.592 1.00 44.12 C ATOM 0 HA PRO A 307 4.284 3.116 3.715 1.00 53.42 H new ATOM 0 HB2 PRO A 307 2.329 3.934 5.512 1.00 71.10 H new ATOM 0 HB3 PRO A 307 2.629 4.842 4.043 1.00 71.10 H new ATOM 0 HG2 PRO A 307 0.483 2.804 4.603 1.00 11.31 H new ATOM 0 HG3 PRO A 307 0.351 4.341 3.773 1.00 11.31 H new ATOM 0 HD2 PRO A 307 0.514 1.991 2.407 1.00 44.12 H new ATOM 0 HD3 PRO A 307 1.176 3.476 1.755 1.00 44.12 H new ATOM 147 N TYR A 308 2.511 0.772 5.088 1.00 53.21 N ATOM 148 CA TYR A 308 2.565 -0.297 6.077 1.00 70.53 C ATOM 149 C TYR A 308 2.618 -1.664 5.398 1.00 42.40 C ATOM 150 O TYR A 308 3.394 -2.534 5.789 1.00 43.21 O ATOM 151 CB TYR A 308 1.353 -0.224 7.006 1.00 34.22 C ATOM 152 CG TYR A 308 1.379 0.963 7.941 1.00 11.15 C ATOM 153 CD1 TYR A 308 2.431 1.150 8.829 1.00 31.23 C ATOM 154 CD2 TYR A 308 0.350 1.898 7.938 1.00 4.10 C ATOM 155 CE1 TYR A 308 2.458 2.233 9.687 1.00 31.03 C ATOM 156 CE2 TYR A 308 0.371 2.985 8.791 1.00 34.43 C ATOM 157 CZ TYR A 308 1.426 3.148 9.664 1.00 72.33 C ATOM 158 OH TYR A 308 1.449 4.228 10.515 1.00 0.14 O ATOM 0 H TYR A 308 1.697 0.738 4.474 1.00 53.21 H new ATOM 0 HA TYR A 308 3.473 -0.167 6.666 1.00 70.53 H new ATOM 0 HB2 TYR A 308 0.446 -0.182 6.403 1.00 34.22 H new ATOM 0 HB3 TYR A 308 1.302 -1.139 7.595 1.00 34.22 H new ATOM 0 HD1 TYR A 308 3.242 0.437 8.849 1.00 31.23 H new ATOM 0 HD2 TYR A 308 -0.479 1.773 7.258 1.00 4.10 H new ATOM 0 HE1 TYR A 308 3.283 2.362 10.372 1.00 31.03 H new ATOM 0 HE2 TYR A 308 -0.435 3.704 8.774 1.00 34.43 H new ATOM 0 HH TYR A 308 0.649 4.775 10.370 1.00 0.14 H new ATOM 168 N GLY A 309 1.785 -1.843 4.377 1.00 10.14 N ATOM 169 CA GLY A 309 1.753 -3.104 3.660 1.00 54.42 C ATOM 170 C GLY A 309 1.164 -4.228 4.489 1.00 53.23 C ATOM 171 O GLY A 309 -0.055 -4.377 4.571 1.00 74.45 O ATOM 0 H GLY A 309 1.133 -1.138 4.034 1.00 10.14 H new ATOM 0 HA2 GLY A 309 1.168 -2.985 2.748 1.00 54.42 H new ATOM 0 HA3 GLY A 309 2.765 -3.372 3.357 1.00 54.42 H new ATOM 175 N LYS A 310 2.032 -5.023 5.106 1.00 74.12 N ATOM 176 CA LYS A 310 1.593 -6.140 5.933 1.00 15.33 C ATOM 177 C LYS A 310 0.904 -5.642 7.200 1.00 54.02 C ATOM 178 O LYS A 310 -0.037 -6.264 7.694 1.00 71.13 O ATOM 179 CB LYS A 310 2.783 -7.027 6.303 1.00 45.25 C ATOM 180 CG LYS A 310 3.950 -6.260 6.901 1.00 10.21 C ATOM 181 CD LYS A 310 5.011 -7.199 7.451 1.00 60.11 C ATOM 182 CE LYS A 310 6.071 -6.442 8.238 1.00 30.21 C ATOM 183 NZ LYS A 310 6.976 -5.668 7.344 1.00 32.34 N ATOM 0 H LYS A 310 3.045 -4.914 5.049 1.00 74.12 H new ATOM 0 HA LYS A 310 0.877 -6.725 5.357 1.00 15.33 H new ATOM 0 HB2 LYS A 310 2.454 -7.784 7.015 1.00 45.25 H new ATOM 0 HB3 LYS A 310 3.124 -7.554 5.412 1.00 45.25 H new ATOM 0 HG2 LYS A 310 4.392 -5.616 6.140 1.00 10.21 H new ATOM 0 HG3 LYS A 310 3.589 -5.610 7.698 1.00 10.21 H new ATOM 0 HD2 LYS A 310 4.542 -7.944 8.094 1.00 60.11 H new ATOM 0 HD3 LYS A 310 5.482 -7.739 6.629 1.00 60.11 H new ATOM 0 HE2 LYS A 310 5.587 -5.764 8.941 1.00 30.21 H new ATOM 0 HE3 LYS A 310 6.658 -7.146 8.828 1.00 30.21 H new ATOM 0 HZ1 LYS A 310 7.684 -5.166 7.917 1.00 32.34 H new ATOM 0 HZ2 LYS A 310 7.457 -6.318 6.690 1.00 32.34 H new ATOM 0 HZ3 LYS A 310 6.420 -4.978 6.799 1.00 32.34 H new ATOM 197 N LYS A 311 1.376 -4.514 7.719 1.00 22.14 N ATOM 198 CA LYS A 311 0.805 -3.929 8.927 1.00 62.12 C ATOM 199 C LYS A 311 -0.426 -3.092 8.596 1.00 22.22 C ATOM 200 O LYS A 311 -1.254 -2.817 9.464 1.00 14.23 O ATOM 201 CB LYS A 311 1.846 -3.065 9.641 1.00 20.24 C ATOM 202 CG LYS A 311 3.034 -3.853 10.167 1.00 51.44 C ATOM 203 CD LYS A 311 4.232 -2.952 10.416 1.00 25.54 C ATOM 204 CE LYS A 311 5.158 -3.538 11.472 1.00 52.32 C ATOM 205 NZ LYS A 311 4.647 -3.301 12.850 1.00 31.33 N ATOM 0 H LYS A 311 2.153 -3.986 7.322 1.00 22.14 H new ATOM 0 HA LYS A 311 0.503 -4.742 9.587 1.00 62.12 H new ATOM 0 HB2 LYS A 311 2.205 -2.300 8.953 1.00 20.24 H new ATOM 0 HB3 LYS A 311 1.368 -2.547 10.472 1.00 20.24 H new ATOM 0 HG2 LYS A 311 2.757 -4.356 11.093 1.00 51.44 H new ATOM 0 HG3 LYS A 311 3.303 -4.629 9.451 1.00 51.44 H new ATOM 0 HD2 LYS A 311 4.782 -2.810 9.486 1.00 25.54 H new ATOM 0 HD3 LYS A 311 3.889 -1.968 10.736 1.00 25.54 H new ATOM 0 HE2 LYS A 311 5.268 -4.609 11.305 1.00 52.32 H new ATOM 0 HE3 LYS A 311 6.149 -3.096 11.371 1.00 52.32 H new ATOM 0 HZ1 LYS A 311 5.305 -3.715 13.540 1.00 31.33 H new ATOM 0 HZ2 LYS A 311 4.566 -2.278 13.019 1.00 31.33 H new ATOM 0 HZ3 LYS A 311 3.712 -3.744 12.955 1.00 31.33 H new ATOM 219 N CYS A 312 -0.541 -2.689 7.335 1.00 64.41 N ATOM 220 CA CYS A 312 -1.672 -1.885 6.888 1.00 3.32 C ATOM 221 C CYS A 312 -2.993 -2.529 7.295 1.00 21.55 C ATOM 222 O CYS A 312 -3.130 -3.753 7.284 1.00 72.21 O ATOM 223 CB CYS A 312 -1.627 -1.703 5.370 1.00 63.24 C ATOM 224 SG CYS A 312 -2.398 -0.160 4.783 1.00 64.33 S ATOM 0 H CYS A 312 0.136 -2.906 6.604 1.00 64.41 H new ATOM 0 HA CYS A 312 -1.602 -0.908 7.367 1.00 3.32 H new ATOM 0 HB2 CYS A 312 -0.587 -1.725 5.043 1.00 63.24 H new ATOM 0 HB3 CYS A 312 -2.127 -2.549 4.898 1.00 63.24 H new ATOM 229 N THR A 313 -3.965 -1.697 7.654 1.00 11.10 N ATOM 230 CA THR A 313 -5.276 -2.184 8.066 1.00 31.00 C ATOM 231 C THR A 313 -6.189 -2.390 6.863 1.00 40.00 C ATOM 232 O THR A 313 -6.993 -3.322 6.833 1.00 63.41 O ATOM 233 CB THR A 313 -5.953 -1.212 9.050 1.00 20.52 C ATOM 234 OG1 THR A 313 -5.839 0.131 8.568 1.00 41.10 O ATOM 235 CG2 THR A 313 -5.326 -1.316 10.431 1.00 24.44 C ATOM 0 H THR A 313 -3.869 -0.682 7.668 1.00 11.10 H new ATOM 0 HA THR A 313 -5.115 -3.140 8.564 1.00 31.00 H new ATOM 0 HB THR A 313 -7.006 -1.482 9.126 1.00 20.52 H new ATOM 0 HG1 THR A 313 -6.273 0.743 9.198 1.00 41.10 H new ATOM 0 HG21 THR A 313 -5.821 -0.620 11.109 1.00 24.44 H new ATOM 0 HG22 THR A 313 -5.441 -2.333 10.807 1.00 24.44 H new ATOM 0 HG23 THR A 313 -4.266 -1.070 10.369 1.00 24.44 H new ATOM 243 N TYR A 314 -6.059 -1.514 5.871 1.00 32.42 N ATOM 244 CA TYR A 314 -6.874 -1.600 4.666 1.00 54.54 C ATOM 245 C TYR A 314 -6.692 -2.949 3.979 1.00 53.35 C ATOM 246 O TYR A 314 -7.655 -3.685 3.764 1.00 41.31 O ATOM 247 CB TYR A 314 -6.512 -0.470 3.700 1.00 15.21 C ATOM 248 CG TYR A 314 -6.444 0.890 4.357 1.00 55.52 C ATOM 249 CD1 TYR A 314 -7.427 1.304 5.248 1.00 61.42 C ATOM 250 CD2 TYR A 314 -5.396 1.761 4.088 1.00 64.15 C ATOM 251 CE1 TYR A 314 -7.369 2.546 5.850 1.00 44.15 C ATOM 252 CE2 TYR A 314 -5.328 3.005 4.687 1.00 75.02 C ATOM 253 CZ TYR A 314 -6.317 3.392 5.566 1.00 14.01 C ATOM 254 OH TYR A 314 -6.255 4.630 6.165 1.00 41.03 O ATOM 0 H TYR A 314 -5.397 -0.738 5.879 1.00 32.42 H new ATOM 0 HA TYR A 314 -7.920 -1.500 4.957 1.00 54.54 H new ATOM 0 HB2 TYR A 314 -5.549 -0.691 3.241 1.00 15.21 H new ATOM 0 HB3 TYR A 314 -7.249 -0.440 2.897 1.00 15.21 H new ATOM 0 HD1 TYR A 314 -8.251 0.643 5.474 1.00 61.42 H new ATOM 0 HD2 TYR A 314 -4.621 1.461 3.399 1.00 64.15 H new ATOM 0 HE1 TYR A 314 -8.142 2.853 6.539 1.00 44.15 H new ATOM 0 HE2 TYR A 314 -4.505 3.669 4.468 1.00 75.02 H new ATOM 0 HH TYR A 314 -5.452 5.101 5.859 1.00 41.03 H new ATOM 264 N GLY A 315 -5.448 -3.268 3.636 1.00 21.23 N ATOM 265 CA GLY A 315 -5.160 -4.529 2.978 1.00 61.42 C ATOM 266 C GLY A 315 -5.622 -4.547 1.534 1.00 64.43 C ATOM 267 O GLY A 315 -4.816 -4.394 0.616 1.00 73.24 O ATOM 0 H GLY A 315 -4.634 -2.676 3.802 1.00 21.23 H new ATOM 0 HA2 GLY A 315 -4.087 -4.718 3.016 1.00 61.42 H new ATOM 0 HA3 GLY A 315 -5.646 -5.339 3.522 1.00 61.42 H new ATOM 271 N ILE A 316 -6.922 -4.737 1.333 1.00 21.22 N ATOM 272 CA ILE A 316 -7.489 -4.777 -0.009 1.00 40.33 C ATOM 273 C ILE A 316 -8.072 -3.422 -0.399 1.00 3.23 C ATOM 274 O ILE A 316 -8.177 -3.096 -1.582 1.00 15.04 O ATOM 275 CB ILE A 316 -8.588 -5.849 -0.125 1.00 55.33 C ATOM 276 CG1 ILE A 316 -8.086 -7.187 0.420 1.00 40.11 C ATOM 277 CG2 ILE A 316 -9.036 -5.994 -1.571 1.00 74.24 C ATOM 278 CD1 ILE A 316 -9.120 -8.289 0.364 1.00 64.54 C ATOM 0 H ILE A 316 -7.602 -4.866 2.082 1.00 21.22 H new ATOM 0 HA ILE A 316 -6.675 -5.030 -0.688 1.00 40.33 H new ATOM 0 HB ILE A 316 -9.445 -5.535 0.470 1.00 55.33 H new ATOM 0 HG12 ILE A 316 -7.208 -7.495 -0.148 1.00 40.11 H new ATOM 0 HG13 ILE A 316 -7.766 -7.052 1.453 1.00 40.11 H new ATOM 0 HG21 ILE A 316 -9.813 -6.756 -1.637 1.00 74.24 H new ATOM 0 HG22 ILE A 316 -9.430 -5.042 -1.927 1.00 74.24 H new ATOM 0 HG23 ILE A 316 -8.187 -6.289 -2.187 1.00 74.24 H new ATOM 0 HD11 ILE A 316 -8.694 -9.208 0.767 1.00 64.54 H new ATOM 0 HD12 ILE A 316 -9.990 -8.002 0.955 1.00 64.54 H new ATOM 0 HD13 ILE A 316 -9.422 -8.452 -0.670 1.00 64.54 H new ATOM 290 N LYS A 317 -8.447 -2.635 0.603 1.00 35.10 N ATOM 291 CA LYS A 317 -9.016 -1.314 0.368 1.00 55.13 C ATOM 292 C LYS A 317 -7.958 -0.228 0.531 1.00 11.12 C ATOM 293 O LYS A 317 -8.262 0.891 0.946 1.00 44.02 O ATOM 294 CB LYS A 317 -10.179 -1.058 1.330 1.00 71.04 C ATOM 295 CG LYS A 317 -9.770 -1.065 2.793 1.00 50.12 C ATOM 296 CD LYS A 317 -10.979 -1.160 3.708 1.00 1.05 C ATOM 297 CE LYS A 317 -10.739 -0.436 5.025 1.00 23.20 C ATOM 298 NZ LYS A 317 -10.782 1.043 4.860 1.00 54.20 N ATOM 0 H LYS A 317 -8.367 -2.890 1.587 1.00 35.10 H new ATOM 0 HA LYS A 317 -9.387 -1.283 -0.657 1.00 55.13 H new ATOM 0 HB2 LYS A 317 -10.631 -0.095 1.092 1.00 71.04 H new ATOM 0 HB3 LYS A 317 -10.945 -1.817 1.172 1.00 71.04 H new ATOM 0 HG2 LYS A 317 -9.103 -1.906 2.981 1.00 50.12 H new ATOM 0 HG3 LYS A 317 -9.211 -0.157 3.020 1.00 50.12 H new ATOM 0 HD2 LYS A 317 -11.849 -0.732 3.209 1.00 1.05 H new ATOM 0 HD3 LYS A 317 -11.207 -2.208 3.904 1.00 1.05 H new ATOM 0 HE2 LYS A 317 -11.492 -0.743 5.751 1.00 23.20 H new ATOM 0 HE3 LYS A 317 -9.770 -0.728 5.429 1.00 23.20 H new ATOM 0 HZ1 LYS A 317 -11.348 1.461 5.626 1.00 54.20 H new ATOM 0 HZ2 LYS A 317 -9.815 1.425 4.895 1.00 54.20 H new ATOM 0 HZ3 LYS A 317 -11.213 1.278 3.943 1.00 54.20 H new ATOM 312 N CYS A 318 -6.716 -0.565 0.203 1.00 61.13 N ATOM 313 CA CYS A 318 -5.612 0.381 0.312 1.00 51.02 C ATOM 314 C CYS A 318 -5.422 1.149 -0.993 1.00 24.42 C ATOM 315 O CYS A 318 -5.565 0.590 -2.081 1.00 72.21 O ATOM 316 CB CYS A 318 -4.319 -0.351 0.679 1.00 72.24 C ATOM 317 SG CYS A 318 -2.889 0.748 0.936 1.00 14.05 S ATOM 0 H CYS A 318 -6.448 -1.487 -0.141 1.00 61.13 H new ATOM 0 HA CYS A 318 -5.854 1.094 1.100 1.00 51.02 H new ATOM 0 HB2 CYS A 318 -4.487 -0.929 1.588 1.00 72.24 H new ATOM 0 HB3 CYS A 318 -4.080 -1.062 -0.112 1.00 72.24 H new ATOM 322 N ARG A 319 -5.097 2.432 -0.877 1.00 41.31 N ATOM 323 CA ARG A 319 -4.888 3.277 -2.046 1.00 41.03 C ATOM 324 C ARG A 319 -3.524 3.008 -2.674 1.00 65.02 C ATOM 325 O ARG A 319 -3.394 2.940 -3.897 1.00 65.40 O ATOM 326 CB ARG A 319 -5.004 4.753 -1.663 1.00 24.20 C ATOM 327 CG ARG A 319 -5.493 5.640 -2.796 1.00 53.24 C ATOM 328 CD ARG A 319 -4.341 6.126 -3.661 1.00 51.44 C ATOM 329 NE ARG A 319 -3.773 7.377 -3.164 1.00 25.43 N ATOM 330 CZ ARG A 319 -4.385 8.552 -3.259 1.00 34.55 C ATOM 331 NH1 ARG A 319 -5.579 8.636 -3.830 1.00 30.25 N ATOM 332 NH2 ARG A 319 -3.803 9.644 -2.782 1.00 54.41 N ATOM 0 H ARG A 319 -4.973 2.909 0.016 1.00 41.31 H new ATOM 0 HA ARG A 319 -5.659 3.038 -2.778 1.00 41.03 H new ATOM 0 HB2 ARG A 319 -5.686 4.848 -0.818 1.00 24.20 H new ATOM 0 HB3 ARG A 319 -4.030 5.110 -1.328 1.00 24.20 H new ATOM 0 HG2 ARG A 319 -6.203 5.088 -3.411 1.00 53.24 H new ATOM 0 HG3 ARG A 319 -6.027 6.497 -2.384 1.00 53.24 H new ATOM 0 HD2 ARG A 319 -3.564 5.362 -3.692 1.00 51.44 H new ATOM 0 HD3 ARG A 319 -4.690 6.268 -4.684 1.00 51.44 H new ATOM 0 HE ARG A 319 -2.856 7.346 -2.719 1.00 25.43 H new ATOM 0 HH11 ARG A 319 -6.029 7.797 -4.197 1.00 30.25 H new ATOM 0 HH12 ARG A 319 -6.047 9.539 -3.902 1.00 30.25 H new ATOM 0 HH21 ARG A 319 -2.885 9.582 -2.342 1.00 54.41 H new ATOM 0 HH22 ARG A 319 -4.273 10.546 -2.855 1.00 54.41 H new ATOM 346 N PHE A 320 -2.508 2.856 -1.829 1.00 33.10 N ATOM 347 CA PHE A 320 -1.153 2.597 -2.301 1.00 13.21 C ATOM 348 C PHE A 320 -1.033 1.181 -2.857 1.00 70.43 C ATOM 349 O PHE A 320 -1.974 0.390 -2.782 1.00 22.45 O ATOM 350 CB PHE A 320 -0.149 2.798 -1.165 1.00 24.40 C ATOM 351 CG PHE A 320 0.460 4.170 -1.138 1.00 52.32 C ATOM 352 CD1 PHE A 320 -0.216 5.230 -0.556 1.00 1.50 C ATOM 353 CD2 PHE A 320 1.707 4.401 -1.695 1.00 2.22 C ATOM 354 CE1 PHE A 320 0.341 6.495 -0.529 1.00 10.22 C ATOM 355 CE2 PHE A 320 2.269 5.664 -1.670 1.00 63.42 C ATOM 356 CZ PHE A 320 1.584 6.712 -1.088 1.00 43.12 C ATOM 0 H PHE A 320 -2.598 2.908 -0.814 1.00 33.10 H new ATOM 0 HA PHE A 320 -0.932 3.303 -3.102 1.00 13.21 H new ATOM 0 HB2 PHE A 320 -0.647 2.612 -0.214 1.00 24.40 H new ATOM 0 HB3 PHE A 320 0.646 2.058 -1.259 1.00 24.40 H new ATOM 0 HD1 PHE A 320 -1.190 5.066 -0.118 1.00 1.50 H new ATOM 0 HD2 PHE A 320 2.246 3.586 -2.154 1.00 2.22 H new ATOM 0 HE1 PHE A 320 -0.196 7.312 -0.071 1.00 10.22 H new ATOM 0 HE2 PHE A 320 3.243 5.831 -2.105 1.00 63.42 H new ATOM 0 HZ PHE A 320 2.020 7.700 -1.070 1.00 43.12 H new ATOM 366 N PHE A 321 0.131 0.870 -3.418 1.00 75.53 N ATOM 367 CA PHE A 321 0.374 -0.450 -3.990 1.00 2.24 C ATOM 368 C PHE A 321 0.932 -1.404 -2.938 1.00 2.33 C ATOM 369 O PHE A 321 1.907 -1.090 -2.253 1.00 55.10 O ATOM 370 CB PHE A 321 1.346 -0.347 -5.168 1.00 33.32 C ATOM 371 CG PHE A 321 1.388 -1.583 -6.020 1.00 31.00 C ATOM 372 CD1 PHE A 321 0.306 -1.929 -6.814 1.00 41.14 C ATOM 373 CD2 PHE A 321 2.507 -2.398 -6.027 1.00 4.11 C ATOM 374 CE1 PHE A 321 0.342 -3.066 -7.600 1.00 35.43 C ATOM 375 CE2 PHE A 321 2.549 -3.536 -6.811 1.00 33.34 C ATOM 376 CZ PHE A 321 1.465 -3.871 -7.598 1.00 54.14 C ATOM 0 H PHE A 321 0.920 1.513 -3.489 1.00 75.53 H new ATOM 0 HA PHE A 321 -0.577 -0.846 -4.346 1.00 2.24 H new ATOM 0 HB2 PHE A 321 1.063 0.503 -5.789 1.00 33.32 H new ATOM 0 HB3 PHE A 321 2.347 -0.144 -4.786 1.00 33.32 H new ATOM 0 HD1 PHE A 321 -0.575 -1.304 -6.819 1.00 41.14 H new ATOM 0 HD2 PHE A 321 3.357 -2.142 -5.413 1.00 4.11 H new ATOM 0 HE1 PHE A 321 -0.507 -3.325 -8.215 1.00 35.43 H new ATOM 0 HE2 PHE A 321 3.429 -4.162 -6.808 1.00 33.34 H new ATOM 0 HZ PHE A 321 1.495 -4.760 -8.210 1.00 54.14 H new ATOM 386 N HIS A 322 0.307 -2.570 -2.814 1.00 12.24 N ATOM 387 CA HIS A 322 0.740 -3.571 -1.846 1.00 0.44 C ATOM 388 C HIS A 322 1.643 -4.609 -2.504 1.00 33.24 C ATOM 389 O HIS A 322 1.598 -4.829 -3.714 1.00 41.24 O ATOM 390 CB HIS A 322 -0.471 -4.258 -1.214 1.00 74.12 C ATOM 391 CG HIS A 322 -1.029 -3.525 -0.035 1.00 14.34 C ATOM 392 ND1 HIS A 322 -0.706 -3.838 1.269 1.00 53.32 N ATOM 393 CD2 HIS A 322 -1.894 -2.484 0.034 1.00 62.42 C ATOM 394 CE1 HIS A 322 -1.348 -3.024 2.088 1.00 41.00 C ATOM 395 NE2 HIS A 322 -2.076 -2.193 1.364 1.00 44.22 N ATOM 0 H HIS A 322 -0.501 -2.845 -3.372 1.00 12.24 H new ATOM 0 HA HIS A 322 1.308 -3.064 -1.066 1.00 0.44 H new ATOM 0 HB2 HIS A 322 -1.252 -4.365 -1.967 1.00 74.12 H new ATOM 0 HB3 HIS A 322 -0.187 -5.264 -0.905 1.00 74.12 H new ATOM 0 HD1 HIS A 322 -0.070 -4.582 1.556 1.00 53.32 H new ATOM 0 HD2 HIS A 322 -2.355 -1.977 -0.801 1.00 62.42 H new ATOM 0 HE1 HIS A 322 -1.288 -3.036 3.166 1.00 41.00 H new ATOM 404 N PRO A 323 2.485 -5.264 -1.690 1.00 13.35 N ATOM 405 CA PRO A 323 3.415 -6.289 -2.171 1.00 42.21 C ATOM 406 C PRO A 323 2.698 -7.561 -2.613 1.00 42.21 C ATOM 407 O PRO A 323 3.131 -8.234 -3.547 1.00 20.21 O ATOM 408 CB PRO A 323 4.298 -6.568 -0.952 1.00 73.10 C ATOM 409 CG PRO A 323 3.454 -6.198 0.219 1.00 63.55 C ATOM 410 CD PRO A 323 2.593 -5.052 -0.236 1.00 63.34 C ATOM 0 HA PRO A 323 3.970 -5.956 -3.048 1.00 42.21 H new ATOM 0 HB2 PRO A 323 4.596 -7.616 -0.910 1.00 73.10 H new ATOM 0 HB3 PRO A 323 5.214 -5.977 -0.983 1.00 73.10 H new ATOM 0 HG2 PRO A 323 2.843 -7.041 0.541 1.00 63.55 H new ATOM 0 HG3 PRO A 323 4.072 -5.908 1.069 1.00 63.55 H new ATOM 0 HD2 PRO A 323 1.616 -5.067 0.246 1.00 63.34 H new ATOM 0 HD3 PRO A 323 3.048 -4.090 -0.003 1.00 63.34 H new ATOM 418 N GLU A 324 1.600 -7.881 -1.936 1.00 23.43 N ATOM 419 CA GLU A 324 0.825 -9.072 -2.259 1.00 74.22 C ATOM 420 C GLU A 324 -0.478 -8.700 -2.961 1.00 45.15 C ATOM 421 O GLU A 324 -1.025 -9.485 -3.736 1.00 2.01 O ATOM 422 CB GLU A 324 0.522 -9.871 -0.989 1.00 64.30 C ATOM 423 CG GLU A 324 1.722 -10.032 -0.071 1.00 33.21 C ATOM 424 CD GLU A 324 1.647 -11.292 0.770 1.00 43.52 C ATOM 425 OE1 GLU A 324 2.202 -12.325 0.340 1.00 33.54 O ATOM 426 OE2 GLU A 324 1.035 -11.244 1.857 1.00 64.00 O ATOM 0 H GLU A 324 1.228 -7.332 -1.161 1.00 23.43 H new ATOM 0 HA GLU A 324 1.419 -9.688 -2.934 1.00 74.22 H new ATOM 0 HB2 GLU A 324 -0.280 -9.376 -0.441 1.00 64.30 H new ATOM 0 HB3 GLU A 324 0.155 -10.858 -1.270 1.00 64.30 H new ATOM 0 HG2 GLU A 324 2.633 -10.053 -0.670 1.00 33.21 H new ATOM 0 HG3 GLU A 324 1.792 -9.165 0.586 1.00 33.21 H new ATOM 434 N ARG A 325 -0.969 -7.497 -2.684 1.00 41.53 N ATOM 435 CA ARG A 325 -2.208 -7.019 -3.287 1.00 22.01 C ATOM 436 C ARG A 325 -1.941 -5.840 -4.218 1.00 21.05 C ATOM 437 O ARG A 325 -0.936 -5.138 -4.098 1.00 32.24 O ATOM 438 CB ARG A 325 -3.204 -6.610 -2.201 1.00 40.10 C ATOM 439 CG ARG A 325 -3.875 -7.789 -1.513 1.00 64.02 C ATOM 440 CD ARG A 325 -5.252 -8.063 -2.095 1.00 60.13 C ATOM 441 NE ARG A 325 -5.718 -9.412 -1.787 1.00 21.11 N ATOM 442 CZ ARG A 325 -5.294 -10.498 -2.424 1.00 73.42 C ATOM 443 NH1 ARG A 325 -4.401 -10.395 -3.398 1.00 5.14 N ATOM 444 NH2 ARG A 325 -5.765 -11.693 -2.087 1.00 12.44 N ATOM 0 H ARG A 325 -0.528 -6.835 -2.046 1.00 41.53 H new ATOM 0 HA ARG A 325 -2.634 -7.833 -3.874 1.00 22.01 H new ATOM 0 HB2 ARG A 325 -2.686 -6.010 -1.452 1.00 40.10 H new ATOM 0 HB3 ARG A 325 -3.971 -5.974 -2.644 1.00 40.10 H new ATOM 0 HG2 ARG A 325 -3.251 -8.676 -1.618 1.00 64.02 H new ATOM 0 HG3 ARG A 325 -3.964 -7.587 -0.446 1.00 64.02 H new ATOM 0 HD2 ARG A 325 -5.963 -7.336 -1.703 1.00 60.13 H new ATOM 0 HD3 ARG A 325 -5.222 -7.928 -3.176 1.00 60.13 H new ATOM 0 HE ARG A 325 -6.406 -9.527 -1.043 1.00 21.11 H new ATOM 0 HH11 ARG A 325 -4.037 -9.479 -3.661 1.00 5.14 H new ATOM 0 HH12 ARG A 325 -4.078 -11.231 -3.884 1.00 5.14 H new ATOM 0 HH21 ARG A 325 -6.453 -11.778 -1.339 1.00 12.44 H new ATOM 0 HH22 ARG A 325 -5.439 -12.526 -2.577 1.00 12.44 H new ATOM 458 N PRO A 326 -2.860 -5.615 -5.168 1.00 73.10 N ATOM 459 CA PRO A 326 -2.746 -4.521 -6.137 1.00 63.23 C ATOM 460 C PRO A 326 -2.936 -3.153 -5.491 1.00 71.24 C ATOM 461 O PRO A 326 -3.014 -3.038 -4.269 1.00 35.42 O ATOM 462 CB PRO A 326 -3.876 -4.807 -7.129 1.00 74.42 C ATOM 463 CG PRO A 326 -4.874 -5.592 -6.350 1.00 31.23 C ATOM 464 CD PRO A 326 -4.082 -6.412 -5.369 1.00 41.45 C ATOM 0 HA PRO A 326 -1.758 -4.483 -6.596 1.00 63.23 H new ATOM 0 HB2 PRO A 326 -4.310 -3.883 -7.512 1.00 74.42 H new ATOM 0 HB3 PRO A 326 -3.514 -5.370 -7.990 1.00 74.42 H new ATOM 0 HG2 PRO A 326 -5.572 -4.933 -5.834 1.00 31.23 H new ATOM 0 HG3 PRO A 326 -5.465 -6.231 -7.006 1.00 31.23 H new ATOM 0 HD2 PRO A 326 -4.625 -6.557 -4.435 1.00 41.45 H new ATOM 0 HD3 PRO A 326 -3.856 -7.403 -5.763 1.00 41.45 H new ATOM 472 N SER A 327 -3.011 -2.118 -6.322 1.00 52.43 N ATOM 473 CA SER A 327 -3.189 -0.756 -5.831 1.00 54.52 C ATOM 474 C SER A 327 -4.429 -0.655 -4.948 1.00 31.12 C ATOM 475 O SER A 327 -4.807 0.450 -4.563 1.00 0.23 O ATOM 476 CB SER A 327 -3.304 0.220 -7.005 1.00 31.14 C ATOM 477 OG SER A 327 -2.860 1.514 -6.635 1.00 72.11 O ATOM 0 H SER A 327 -2.951 -2.196 -7.337 1.00 52.43 H new ATOM 0 HA SER A 327 -2.316 -0.494 -5.233 1.00 54.52 H new ATOM 0 HB2 SER A 327 -2.713 -0.145 -7.845 1.00 31.14 H new ATOM 0 HB3 SER A 327 -4.340 0.269 -7.341 1.00 31.14 H new ATOM 0 HG SER A 327 -3.192 1.730 -5.739 1.00 72.11 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.712 -0.493 2.549 1.00 22.35 ZN