USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 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 NoAdj-H: A 322 HIS HE2 : A 322 HIS NE2 : A 400 ZNZN :(H bumps) USER MOD Set 1.1: A 310 LYS NZ :NH3+ -158:sc= -0.0139 (180deg=0) USER MOD Set 1.2: A 311 LYS NZ :NH3+ 180:sc= -0.0184 (180deg=0) USER MOD Single : A 299 SER OG : rot 180:sc= 0 USER MOD Single : A 301 HIS : no HD1:sc= -0.0394 X(o=-0.039,f=-0.26) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.37 X(o=-2.4,f=-2.8!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 313 THR OG1 : rot 180:sc= 0.00078 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 Single : A 327 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 9.254 12.614 -2.750 1.00 12.23 N ATOM 2 CA SER A 299 7.906 12.319 -3.221 1.00 40.03 C ATOM 3 C SER A 299 7.857 10.960 -3.913 1.00 3.03 C ATOM 4 O SER A 299 7.989 10.867 -5.133 1.00 5.12 O ATOM 5 CB SER A 299 7.430 13.410 -4.184 1.00 1.41 C ATOM 6 OG SER A 299 7.195 14.627 -3.498 1.00 33.14 O ATOM 0 HA SER A 299 7.244 12.291 -2.356 1.00 40.03 H new ATOM 0 HB2 SER A 299 8.178 13.565 -4.961 1.00 1.41 H new ATOM 0 HB3 SER A 299 6.516 13.087 -4.682 1.00 1.41 H new ATOM 0 HG SER A 299 6.894 15.308 -4.135 1.00 33.14 H new ATOM 12 N GLU A 300 7.667 9.908 -3.122 1.00 3.24 N ATOM 13 CA GLU A 300 7.602 8.553 -3.657 1.00 23.12 C ATOM 14 C GLU A 300 6.246 7.918 -3.366 1.00 22.30 C ATOM 15 O GLU A 300 6.163 6.742 -3.008 1.00 53.54 O ATOM 16 CB GLU A 300 8.719 7.692 -3.063 1.00 1.45 C ATOM 17 CG GLU A 300 8.723 7.665 -1.543 1.00 61.52 C ATOM 18 CD GLU A 300 9.425 8.865 -0.940 1.00 32.12 C ATOM 19 OE1 GLU A 300 10.612 9.082 -1.261 1.00 30.42 O ATOM 20 OE2 GLU A 300 8.788 9.589 -0.146 1.00 53.13 O ATOM 0 H GLU A 300 7.556 9.968 -2.110 1.00 3.24 H new ATOM 0 HA GLU A 300 7.733 8.610 -4.738 1.00 23.12 H new ATOM 0 HB2 GLU A 300 8.618 6.673 -3.436 1.00 1.45 H new ATOM 0 HB3 GLU A 300 9.681 8.066 -3.414 1.00 1.45 H new ATOM 0 HG2 GLU A 300 7.695 7.630 -1.181 1.00 61.52 H new ATOM 0 HG3 GLU A 300 9.212 6.753 -1.201 1.00 61.52 H new ATOM 28 N HIS A 301 5.186 8.704 -3.522 1.00 54.11 N ATOM 29 CA HIS A 301 3.832 8.219 -3.277 1.00 60.12 C ATOM 30 C HIS A 301 3.379 7.281 -4.392 1.00 44.55 C ATOM 31 O HIS A 301 2.531 6.415 -4.182 1.00 54.45 O ATOM 32 CB HIS A 301 2.860 9.394 -3.157 1.00 24.34 C ATOM 33 CG HIS A 301 2.585 10.078 -4.460 1.00 10.41 C ATOM 34 ND1 HIS A 301 1.531 9.737 -5.281 1.00 22.04 N ATOM 35 CD2 HIS A 301 3.231 11.091 -5.082 1.00 44.22 C ATOM 36 CE1 HIS A 301 1.542 10.510 -6.353 1.00 21.04 C ATOM 37 NE2 HIS A 301 2.564 11.341 -6.256 1.00 1.14 N ATOM 0 H HIS A 301 5.238 9.679 -3.817 1.00 54.11 H new ATOM 0 HA HIS A 301 3.837 7.663 -2.339 1.00 60.12 H new ATOM 0 HB2 HIS A 301 1.920 9.036 -2.738 1.00 24.34 H new ATOM 0 HB3 HIS A 301 3.266 10.120 -2.453 1.00 24.34 H new ATOM 0 HD2 HIS A 301 4.109 11.607 -4.722 1.00 44.22 H new ATOM 0 HE1 HIS A 301 0.836 10.469 -7.169 1.00 21.04 H new ATOM 0 HE2 HIS A 301 2.817 12.053 -6.942 1.00 1.14 H new ATOM 46 N ARG A 302 3.952 7.462 -5.579 1.00 43.31 N ATOM 47 CA ARG A 302 3.606 6.634 -6.728 1.00 12.21 C ATOM 48 C ARG A 302 4.822 5.858 -7.224 1.00 23.53 C ATOM 49 O ARG A 302 4.910 5.506 -8.401 1.00 3.12 O ATOM 50 CB ARG A 302 3.044 7.501 -7.857 1.00 23.13 C ATOM 51 CG ARG A 302 4.029 8.534 -8.378 1.00 62.00 C ATOM 52 CD ARG A 302 3.839 8.783 -9.867 1.00 4.21 C ATOM 53 NE ARG A 302 4.153 10.162 -10.235 1.00 73.24 N ATOM 54 CZ ARG A 302 3.721 10.740 -11.350 1.00 30.21 C ATOM 55 NH1 ARG A 302 2.962 10.063 -12.201 1.00 55.32 N ATOM 56 NH2 ARG A 302 4.048 11.998 -11.616 1.00 3.44 N ATOM 0 H ARG A 302 4.657 8.174 -5.769 1.00 43.31 H new ATOM 0 HA ARG A 302 2.845 5.920 -6.414 1.00 12.21 H new ATOM 0 HB2 ARG A 302 2.737 6.856 -8.680 1.00 23.13 H new ATOM 0 HB3 ARG A 302 2.149 8.012 -7.501 1.00 23.13 H new ATOM 0 HG2 ARG A 302 3.901 9.469 -7.832 1.00 62.00 H new ATOM 0 HG3 ARG A 302 5.048 8.194 -8.192 1.00 62.00 H new ATOM 0 HD2 ARG A 302 4.476 8.103 -10.433 1.00 4.21 H new ATOM 0 HD3 ARG A 302 2.809 8.559 -10.144 1.00 4.21 H new ATOM 0 HE ARG A 302 4.735 10.710 -9.602 1.00 73.24 H new ATOM 0 HH11 ARG A 302 2.708 9.096 -12.000 1.00 55.32 H new ATOM 0 HH12 ARG A 302 2.632 10.510 -13.056 1.00 55.32 H new ATOM 0 HH21 ARG A 302 4.632 12.522 -10.964 1.00 3.44 H new ATOM 0 HH22 ARG A 302 3.716 12.441 -12.473 1.00 3.44 H new ATOM 70 N LYS A 303 5.760 5.594 -6.320 1.00 15.32 N ATOM 71 CA LYS A 303 6.971 4.859 -6.664 1.00 12.54 C ATOM 72 C LYS A 303 7.187 3.690 -5.709 1.00 12.41 C ATOM 73 O LYS A 303 7.390 2.555 -6.140 1.00 2.34 O ATOM 74 CB LYS A 303 8.184 5.792 -6.629 1.00 32.20 C ATOM 75 CG LYS A 303 8.075 6.968 -7.584 1.00 21.21 C ATOM 76 CD LYS A 303 8.583 6.609 -8.971 1.00 1.51 C ATOM 77 CE LYS A 303 7.444 6.203 -9.893 1.00 40.22 C ATOM 78 NZ LYS A 303 7.703 6.606 -11.304 1.00 10.42 N ATOM 0 H LYS A 303 5.704 5.879 -5.342 1.00 15.32 H new ATOM 0 HA LYS A 303 6.853 4.463 -7.673 1.00 12.54 H new ATOM 0 HB2 LYS A 303 8.312 6.169 -5.614 1.00 32.20 H new ATOM 0 HB3 LYS A 303 9.079 5.219 -6.872 1.00 32.20 H new ATOM 0 HG2 LYS A 303 7.036 7.291 -7.648 1.00 21.21 H new ATOM 0 HG3 LYS A 303 8.646 7.810 -7.193 1.00 21.21 H new ATOM 0 HD2 LYS A 303 9.112 7.461 -9.398 1.00 1.51 H new ATOM 0 HD3 LYS A 303 9.301 5.792 -8.897 1.00 1.51 H new ATOM 0 HE2 LYS A 303 7.304 5.123 -9.843 1.00 40.22 H new ATOM 0 HE3 LYS A 303 6.517 6.661 -9.549 1.00 40.22 H new ATOM 0 HZ1 LYS A 303 6.904 6.312 -11.901 1.00 10.42 H new ATOM 0 HZ2 LYS A 303 7.812 7.639 -11.356 1.00 10.42 H new ATOM 0 HZ3 LYS A 303 8.574 6.149 -11.641 1.00 10.42 H new ATOM 92 N GLN A 304 7.140 3.975 -4.411 1.00 71.44 N ATOM 93 CA GLN A 304 7.331 2.945 -3.396 1.00 54.24 C ATOM 94 C GLN A 304 6.002 2.293 -3.027 1.00 72.40 C ATOM 95 O GLN A 304 4.926 2.841 -3.265 1.00 40.45 O ATOM 96 CB GLN A 304 7.983 3.543 -2.149 1.00 55.31 C ATOM 97 CG GLN A 304 9.502 3.546 -2.199 1.00 70.21 C ATOM 98 CD GLN A 304 10.082 2.162 -2.411 1.00 74.32 C ATOM 99 OE1 GLN A 304 10.224 1.702 -3.545 1.00 31.35 O ATOM 100 NE2 GLN A 304 10.421 1.487 -1.318 1.00 15.13 N ATOM 0 H GLN A 304 6.972 4.909 -4.038 1.00 71.44 H new ATOM 0 HA GLN A 304 7.988 2.180 -3.809 1.00 54.24 H new ATOM 0 HB2 GLN A 304 7.630 4.566 -2.020 1.00 55.31 H new ATOM 0 HB3 GLN A 304 7.658 2.981 -1.274 1.00 55.31 H new ATOM 0 HG2 GLN A 304 9.834 4.202 -3.004 1.00 70.21 H new ATOM 0 HG3 GLN A 304 9.891 3.960 -1.269 1.00 70.21 H new ATOM 0 HE21 GLN A 304 10.286 1.906 -0.398 1.00 15.13 H new ATOM 0 HE22 GLN A 304 10.816 0.550 -1.399 1.00 15.13 H new ATOM 109 N PRO A 305 6.077 1.093 -2.431 1.00 42.31 N ATOM 110 CA PRO A 305 4.890 0.340 -2.016 1.00 12.35 C ATOM 111 C PRO A 305 4.174 0.991 -0.837 1.00 51.34 C ATOM 112 O PRO A 305 4.541 2.082 -0.399 1.00 70.14 O ATOM 113 CB PRO A 305 5.457 -1.022 -1.611 1.00 24.12 C ATOM 114 CG PRO A 305 6.870 -0.745 -1.229 1.00 3.20 C ATOM 115 CD PRO A 305 7.326 0.380 -2.116 1.00 53.43 C ATOM 0 HA PRO A 305 4.143 0.287 -2.808 1.00 12.35 H new ATOM 0 HB2 PRO A 305 4.899 -1.452 -0.779 1.00 24.12 H new ATOM 0 HB3 PRO A 305 5.402 -1.735 -2.434 1.00 24.12 H new ATOM 0 HG2 PRO A 305 6.943 -0.467 -0.178 1.00 3.20 H new ATOM 0 HG3 PRO A 305 7.492 -1.629 -1.369 1.00 3.20 H new ATOM 0 HD2 PRO A 305 8.041 1.027 -1.609 1.00 53.43 H new ATOM 0 HD3 PRO A 305 7.815 0.009 -3.017 1.00 53.43 H new ATOM 123 N CYS A 306 3.150 0.316 -0.327 1.00 35.23 N ATOM 124 CA CYS A 306 2.382 0.827 0.802 1.00 34.41 C ATOM 125 C CYS A 306 3.302 1.223 1.952 1.00 0.12 C ATOM 126 O CYS A 306 4.425 0.734 2.078 1.00 3.01 O ATOM 127 CB CYS A 306 1.374 -0.222 1.277 1.00 4.10 C ATOM 128 SG CYS A 306 -0.367 0.255 1.034 1.00 21.12 S ATOM 0 H CYS A 306 2.832 -0.587 -0.678 1.00 35.23 H new ATOM 0 HA CYS A 306 1.843 1.715 0.470 1.00 34.41 H new ATOM 0 HB2 CYS A 306 1.561 -1.156 0.747 1.00 4.10 H new ATOM 0 HB3 CYS A 306 1.541 -0.418 2.336 1.00 4.10 H new ATOM 133 N PRO A 307 2.817 2.129 2.813 1.00 0.44 N ATOM 134 CA PRO A 307 3.579 2.610 3.970 1.00 64.11 C ATOM 135 C PRO A 307 3.747 1.538 5.040 1.00 21.52 C ATOM 136 O PRO A 307 4.777 1.472 5.712 1.00 51.42 O ATOM 137 CB PRO A 307 2.728 3.767 4.500 1.00 43.24 C ATOM 138 CG PRO A 307 1.344 3.456 4.048 1.00 55.01 C ATOM 139 CD PRO A 307 1.487 2.754 2.726 1.00 54.33 C ATOM 0 HA PRO A 307 4.594 2.900 3.697 1.00 64.11 H new ATOM 0 HB2 PRO A 307 2.784 3.834 5.586 1.00 43.24 H new ATOM 0 HB3 PRO A 307 3.069 4.723 4.103 1.00 43.24 H new ATOM 0 HG2 PRO A 307 0.830 2.824 4.772 1.00 55.01 H new ATOM 0 HG3 PRO A 307 0.754 4.366 3.944 1.00 55.01 H new ATOM 0 HD2 PRO A 307 0.703 2.011 2.579 1.00 54.33 H new ATOM 0 HD3 PRO A 307 1.425 3.452 1.891 1.00 54.33 H new ATOM 147 N TYR A 308 2.729 0.698 5.195 1.00 12.42 N ATOM 148 CA TYR A 308 2.762 -0.370 6.187 1.00 71.25 C ATOM 149 C TYR A 308 2.635 -1.736 5.519 1.00 32.20 C ATOM 150 O TYR A 308 3.354 -2.675 5.856 1.00 24.04 O ATOM 151 CB TYR A 308 1.640 -0.182 7.208 1.00 60.44 C ATOM 152 CG TYR A 308 1.950 0.854 8.263 1.00 12.34 C ATOM 153 CD1 TYR A 308 3.027 0.696 9.126 1.00 13.44 C ATOM 154 CD2 TYR A 308 1.165 1.993 8.398 1.00 53.23 C ATOM 155 CE1 TYR A 308 3.312 1.641 10.093 1.00 44.14 C ATOM 156 CE2 TYR A 308 1.444 2.945 9.361 1.00 74.52 C ATOM 157 CZ TYR A 308 2.519 2.763 10.206 1.00 11.23 C ATOM 158 OH TYR A 308 2.801 3.707 11.167 1.00 61.15 O ATOM 0 H TYR A 308 1.870 0.736 4.646 1.00 12.42 H new ATOM 0 HA TYR A 308 3.722 -0.325 6.702 1.00 71.25 H new ATOM 0 HB2 TYR A 308 0.728 0.106 6.685 1.00 60.44 H new ATOM 0 HB3 TYR A 308 1.440 -1.136 7.695 1.00 60.44 H new ATOM 0 HD1 TYR A 308 3.652 -0.180 9.040 1.00 13.44 H new ATOM 0 HD2 TYR A 308 0.322 2.137 7.739 1.00 53.23 H new ATOM 0 HE1 TYR A 308 4.152 1.501 10.757 1.00 44.14 H new ATOM 0 HE2 TYR A 308 0.825 3.825 9.451 1.00 74.52 H new ATOM 0 HH TYR A 308 2.147 4.435 11.112 1.00 61.15 H new ATOM 168 N GLY A 309 1.711 -1.839 4.568 1.00 64.31 N ATOM 169 CA GLY A 309 1.505 -3.092 3.866 1.00 34.33 C ATOM 170 C GLY A 309 0.933 -4.171 4.764 1.00 21.42 C ATOM 171 O GLY A 309 -0.261 -4.171 5.068 1.00 64.13 O ATOM 0 H GLY A 309 1.102 -1.077 4.272 1.00 64.31 H new ATOM 0 HA2 GLY A 309 0.831 -2.928 3.025 1.00 34.33 H new ATOM 0 HA3 GLY A 309 2.454 -3.433 3.452 1.00 34.33 H new ATOM 175 N LYS A 310 1.785 -5.097 5.191 1.00 24.33 N ATOM 176 CA LYS A 310 1.359 -6.188 6.059 1.00 24.44 C ATOM 177 C LYS A 310 0.756 -5.651 7.353 1.00 53.45 C ATOM 178 O LYS A 310 -0.140 -6.263 7.934 1.00 55.52 O ATOM 179 CB LYS A 310 2.543 -7.105 6.380 1.00 51.14 C ATOM 180 CG LYS A 310 3.788 -6.357 6.822 1.00 63.42 C ATOM 181 CD LYS A 310 4.827 -7.300 7.408 1.00 75.25 C ATOM 182 CE LYS A 310 6.231 -6.730 7.283 1.00 74.53 C ATOM 183 NZ LYS A 310 7.137 -7.250 8.344 1.00 22.05 N ATOM 0 H LYS A 310 2.776 -5.113 4.950 1.00 24.33 H new ATOM 0 HA LYS A 310 0.595 -6.760 5.532 1.00 24.44 H new ATOM 0 HB2 LYS A 310 2.250 -7.802 7.165 1.00 51.14 H new ATOM 0 HB3 LYS A 310 2.781 -7.700 5.498 1.00 51.14 H new ATOM 0 HG2 LYS A 310 4.216 -5.826 5.972 1.00 63.42 H new ATOM 0 HG3 LYS A 310 3.518 -5.605 7.564 1.00 63.42 H new ATOM 0 HD2 LYS A 310 4.601 -7.485 8.458 1.00 75.25 H new ATOM 0 HD3 LYS A 310 4.777 -8.261 6.897 1.00 75.25 H new ATOM 0 HE2 LYS A 310 6.638 -6.979 6.303 1.00 74.53 H new ATOM 0 HE3 LYS A 310 6.188 -5.642 7.343 1.00 74.53 H new ATOM 0 HZ1 LYS A 310 7.936 -6.596 8.469 1.00 22.05 H new ATOM 0 HZ2 LYS A 310 6.613 -7.331 9.239 1.00 22.05 H new ATOM 0 HZ3 LYS A 310 7.495 -8.186 8.066 1.00 22.05 H new ATOM 197 N LYS A 311 1.251 -4.501 7.799 1.00 41.13 N ATOM 198 CA LYS A 311 0.759 -3.878 9.021 1.00 14.00 C ATOM 199 C LYS A 311 -0.406 -2.940 8.723 1.00 33.52 C ATOM 200 O LYS A 311 -1.180 -2.591 9.616 1.00 34.01 O ATOM 201 CB LYS A 311 1.884 -3.106 9.713 1.00 20.32 C ATOM 202 CG LYS A 311 2.953 -4.000 10.318 1.00 1.33 C ATOM 203 CD LYS A 311 4.254 -3.247 10.535 1.00 50.44 C ATOM 204 CE LYS A 311 5.334 -4.151 11.107 1.00 64.43 C ATOM 205 NZ LYS A 311 5.960 -5.001 10.056 1.00 73.03 N ATOM 0 H LYS A 311 1.994 -3.981 7.331 1.00 41.13 H new ATOM 0 HA LYS A 311 0.406 -4.668 9.685 1.00 14.00 H new ATOM 0 HB2 LYS A 311 2.350 -2.434 8.992 1.00 20.32 H new ATOM 0 HB3 LYS A 311 1.456 -2.483 10.498 1.00 20.32 H new ATOM 0 HG2 LYS A 311 2.600 -4.398 11.269 1.00 1.33 H new ATOM 0 HG3 LYS A 311 3.130 -4.852 9.662 1.00 1.33 H new ATOM 0 HD2 LYS A 311 4.594 -2.826 9.589 1.00 50.44 H new ATOM 0 HD3 LYS A 311 4.082 -2.410 11.212 1.00 50.44 H new ATOM 0 HE2 LYS A 311 6.101 -3.542 11.586 1.00 64.43 H new ATOM 0 HE3 LYS A 311 4.903 -4.787 11.880 1.00 64.43 H new ATOM 0 HZ1 LYS A 311 6.691 -5.603 10.486 1.00 73.03 H new ATOM 0 HZ2 LYS A 311 5.233 -5.600 9.616 1.00 73.03 H new ATOM 0 HZ3 LYS A 311 6.394 -4.394 9.331 1.00 73.03 H new ATOM 219 N CYS A 312 -0.528 -2.535 7.463 1.00 31.51 N ATOM 220 CA CYS A 312 -1.599 -1.639 7.047 1.00 72.11 C ATOM 221 C CYS A 312 -2.956 -2.165 7.504 1.00 54.31 C ATOM 222 O CYS A 312 -3.173 -3.375 7.582 1.00 31.43 O ATOM 223 CB CYS A 312 -1.590 -1.473 5.526 1.00 54.02 C ATOM 224 SG CYS A 312 -2.648 -0.119 4.921 1.00 44.32 S ATOM 0 H CYS A 312 0.103 -2.814 6.712 1.00 31.51 H new ATOM 0 HA CYS A 312 -1.430 -0.668 7.513 1.00 72.11 H new ATOM 0 HB2 CYS A 312 -0.566 -1.295 5.196 1.00 54.02 H new ATOM 0 HB3 CYS A 312 -1.915 -2.407 5.067 1.00 54.02 H new ATOM 229 N THR A 313 -3.869 -1.247 7.806 1.00 74.23 N ATOM 230 CA THR A 313 -5.206 -1.616 8.256 1.00 70.30 C ATOM 231 C THR A 313 -6.132 -1.878 7.074 1.00 44.11 C ATOM 232 O THR A 313 -6.973 -2.774 7.119 1.00 35.40 O ATOM 233 CB THR A 313 -5.823 -0.519 9.145 1.00 64.32 C ATOM 234 OG1 THR A 313 -5.742 0.749 8.484 1.00 74.12 O ATOM 235 CG2 THR A 313 -5.108 -0.444 10.486 1.00 74.04 C ATOM 0 H THR A 313 -3.707 -0.242 7.747 1.00 74.23 H new ATOM 0 HA THR A 313 -5.101 -2.530 8.841 1.00 70.30 H new ATOM 0 HB THR A 313 -6.869 -0.770 9.322 1.00 64.32 H new ATOM 0 HG1 THR A 313 -6.138 1.441 9.054 1.00 74.12 H new ATOM 0 HG21 THR A 313 -5.561 0.337 11.097 1.00 74.04 H new ATOM 0 HG22 THR A 313 -5.195 -1.402 10.999 1.00 74.04 H new ATOM 0 HG23 THR A 313 -4.055 -0.214 10.324 1.00 74.04 H new ATOM 243 N TYR A 314 -5.971 -1.090 6.017 1.00 10.34 N ATOM 244 CA TYR A 314 -6.795 -1.235 4.823 1.00 45.24 C ATOM 245 C TYR A 314 -6.600 -2.610 4.191 1.00 1.20 C ATOM 246 O TYR A 314 -7.554 -3.368 4.021 1.00 1.35 O ATOM 247 CB TYR A 314 -6.454 -0.142 3.808 1.00 60.31 C ATOM 248 CG TYR A 314 -6.374 1.242 4.411 1.00 65.42 C ATOM 249 CD1 TYR A 314 -7.386 1.722 5.234 1.00 73.53 C ATOM 250 CD2 TYR A 314 -5.287 2.070 4.158 1.00 33.53 C ATOM 251 CE1 TYR A 314 -7.317 2.986 5.787 1.00 73.31 C ATOM 252 CE2 TYR A 314 -5.210 3.335 4.708 1.00 31.34 C ATOM 253 CZ TYR A 314 -6.227 3.788 5.522 1.00 73.21 C ATOM 254 OH TYR A 314 -6.155 5.048 6.071 1.00 64.23 O ATOM 0 H TYR A 314 -5.277 -0.344 5.963 1.00 10.34 H new ATOM 0 HA TYR A 314 -7.840 -1.135 5.118 1.00 45.24 H new ATOM 0 HB2 TYR A 314 -5.500 -0.380 3.338 1.00 60.31 H new ATOM 0 HB3 TYR A 314 -7.207 -0.143 3.020 1.00 60.31 H new ATOM 0 HD1 TYR A 314 -8.241 1.096 5.445 1.00 73.53 H new ATOM 0 HD2 TYR A 314 -4.489 1.719 3.521 1.00 33.53 H new ATOM 0 HE1 TYR A 314 -8.113 3.344 6.424 1.00 73.31 H new ATOM 0 HE2 TYR A 314 -4.358 3.966 4.502 1.00 31.34 H new ATOM 0 HH TYR A 314 -5.323 5.482 5.787 1.00 64.23 H new ATOM 264 N GLY A 315 -5.355 -2.925 3.845 1.00 11.33 N ATOM 265 CA GLY A 315 -5.057 -4.208 3.237 1.00 40.11 C ATOM 266 C GLY A 315 -5.539 -4.296 1.803 1.00 72.14 C ATOM 267 O GLY A 315 -4.749 -4.169 0.866 1.00 11.44 O ATOM 0 H GLY A 315 -4.548 -2.315 3.975 1.00 11.33 H new ATOM 0 HA2 GLY A 315 -3.981 -4.379 3.266 1.00 40.11 H new ATOM 0 HA3 GLY A 315 -5.522 -5.001 3.823 1.00 40.11 H new ATOM 271 N ILE A 316 -6.837 -4.514 1.629 1.00 75.40 N ATOM 272 CA ILE A 316 -7.423 -4.620 0.298 1.00 72.02 C ATOM 273 C ILE A 316 -8.048 -3.298 -0.134 1.00 2.12 C ATOM 274 O ILE A 316 -8.190 -3.025 -1.326 1.00 72.12 O ATOM 275 CB ILE A 316 -8.495 -5.724 0.241 1.00 73.05 C ATOM 276 CG1 ILE A 316 -7.922 -7.049 0.748 1.00 21.00 C ATOM 277 CG2 ILE A 316 -9.021 -5.879 -1.179 1.00 44.31 C ATOM 278 CD1 ILE A 316 -6.746 -7.549 -0.062 1.00 43.20 C ATOM 0 H ILE A 316 -7.504 -4.621 2.393 1.00 75.40 H new ATOM 0 HA ILE A 316 -6.612 -4.876 -0.384 1.00 72.02 H new ATOM 0 HB ILE A 316 -9.325 -5.437 0.887 1.00 73.05 H new ATOM 0 HG12 ILE A 316 -7.612 -6.928 1.786 1.00 21.00 H new ATOM 0 HG13 ILE A 316 -8.708 -7.804 0.736 1.00 21.00 H new ATOM 0 HG21 ILE A 316 -9.778 -6.663 -1.203 1.00 44.31 H new ATOM 0 HG22 ILE A 316 -9.462 -4.938 -1.508 1.00 44.31 H new ATOM 0 HG23 ILE A 316 -8.200 -6.147 -1.844 1.00 44.31 H new ATOM 0 HD11 ILE A 316 -6.392 -8.492 0.355 1.00 43.20 H new ATOM 0 HD12 ILE A 316 -7.055 -7.703 -1.096 1.00 43.20 H new ATOM 0 HD13 ILE A 316 -5.942 -6.813 -0.029 1.00 43.20 H new ATOM 290 N LYS A 317 -8.418 -2.478 0.843 1.00 11.33 N ATOM 291 CA LYS A 317 -9.026 -1.181 0.566 1.00 5.13 C ATOM 292 C LYS A 317 -7.993 -0.063 0.672 1.00 44.25 C ATOM 293 O LYS A 317 -8.337 1.092 0.922 1.00 52.12 O ATOM 294 CB LYS A 317 -10.178 -0.917 1.538 1.00 55.33 C ATOM 295 CG LYS A 317 -9.746 -0.849 2.991 1.00 11.32 C ATOM 296 CD LYS A 317 -10.935 -0.948 3.933 1.00 71.04 C ATOM 297 CE LYS A 317 -10.648 -0.277 5.267 1.00 24.51 C ATOM 298 NZ LYS A 317 -11.821 -0.339 6.182 1.00 4.33 N ATOM 0 H LYS A 317 -8.308 -2.688 1.835 1.00 11.33 H new ATOM 0 HA LYS A 317 -9.414 -1.199 -0.452 1.00 5.13 H new ATOM 0 HB2 LYS A 317 -10.662 0.021 1.268 1.00 55.33 H new ATOM 0 HB3 LYS A 317 -10.924 -1.704 1.426 1.00 55.33 H new ATOM 0 HG2 LYS A 317 -9.046 -1.658 3.201 1.00 11.32 H new ATOM 0 HG3 LYS A 317 -9.216 0.086 3.170 1.00 11.32 H new ATOM 0 HD2 LYS A 317 -11.806 -0.483 3.471 1.00 71.04 H new ATOM 0 HD3 LYS A 317 -11.183 -1.996 4.098 1.00 71.04 H new ATOM 0 HE2 LYS A 317 -9.793 -0.760 5.740 1.00 24.51 H new ATOM 0 HE3 LYS A 317 -10.374 0.764 5.098 1.00 24.51 H new ATOM 0 HZ1 LYS A 317 -11.586 0.129 7.080 1.00 4.33 H new ATOM 0 HZ2 LYS A 317 -12.630 0.144 5.742 1.00 4.33 H new ATOM 0 HZ3 LYS A 317 -12.067 -1.333 6.364 1.00 4.33 H new ATOM 312 N CYS A 318 -6.726 -0.414 0.476 1.00 21.13 N ATOM 313 CA CYS A 318 -5.643 0.559 0.547 1.00 33.31 C ATOM 314 C CYS A 318 -5.503 1.315 -0.771 1.00 32.42 C ATOM 315 O CYS A 318 -5.787 0.776 -1.841 1.00 31.54 O ATOM 316 CB CYS A 318 -4.325 -0.138 0.890 1.00 51.40 C ATOM 317 SG CYS A 318 -2.997 0.997 1.409 1.00 32.30 S ATOM 0 H CYS A 318 -6.425 -1.366 0.267 1.00 21.13 H new ATOM 0 HA CYS A 318 -5.883 1.275 1.333 1.00 33.31 H new ATOM 0 HB2 CYS A 318 -4.504 -0.859 1.687 1.00 51.40 H new ATOM 0 HB3 CYS A 318 -3.987 -0.702 0.020 1.00 51.40 H new ATOM 322 N ARG A 319 -5.064 2.567 -0.685 1.00 71.43 N ATOM 323 CA ARG A 319 -4.887 3.397 -1.871 1.00 74.52 C ATOM 324 C ARG A 319 -3.509 3.178 -2.487 1.00 44.25 C ATOM 325 O ARG A 319 -3.323 3.341 -3.693 1.00 52.44 O ATOM 326 CB ARG A 319 -5.071 4.873 -1.517 1.00 74.04 C ATOM 327 CG ARG A 319 -6.398 5.176 -0.840 1.00 51.04 C ATOM 328 CD ARG A 319 -6.497 6.640 -0.439 1.00 71.11 C ATOM 329 NE ARG A 319 -6.129 7.534 -1.534 1.00 32.42 N ATOM 330 CZ ARG A 319 -6.939 7.832 -2.544 1.00 20.43 C ATOM 331 NH1 ARG A 319 -8.157 7.310 -2.597 1.00 14.10 N ATOM 332 NH2 ARG A 319 -6.532 8.653 -3.503 1.00 4.11 N ATOM 0 H ARG A 319 -4.825 3.028 0.193 1.00 71.43 H new ATOM 0 HA ARG A 319 -5.642 3.109 -2.602 1.00 74.52 H new ATOM 0 HB2 ARG A 319 -4.258 5.185 -0.861 1.00 74.04 H new ATOM 0 HB3 ARG A 319 -4.992 5.469 -2.426 1.00 74.04 H new ATOM 0 HG2 ARG A 319 -7.217 4.926 -1.514 1.00 51.04 H new ATOM 0 HG3 ARG A 319 -6.509 4.547 0.043 1.00 51.04 H new ATOM 0 HD2 ARG A 319 -7.515 6.860 -0.118 1.00 71.11 H new ATOM 0 HD3 ARG A 319 -5.846 6.827 0.415 1.00 71.11 H new ATOM 0 HE ARG A 319 -5.199 7.953 -1.523 1.00 32.42 H new ATOM 0 HH11 ARG A 319 -8.474 6.678 -1.861 1.00 14.10 H new ATOM 0 HH12 ARG A 319 -8.777 7.540 -3.373 1.00 14.10 H new ATOM 0 HH21 ARG A 319 -5.596 9.056 -3.466 1.00 4.11 H new ATOM 0 HH22 ARG A 319 -7.155 8.881 -4.278 1.00 4.11 H new ATOM 346 N PHE A 320 -2.544 2.809 -1.650 1.00 41.21 N ATOM 347 CA PHE A 320 -1.181 2.570 -2.113 1.00 13.24 C ATOM 348 C PHE A 320 -1.047 1.172 -2.709 1.00 4.01 C ATOM 349 O PHE A 320 -1.987 0.377 -2.675 1.00 51.52 O ATOM 350 CB PHE A 320 -0.191 2.742 -0.958 1.00 53.23 C ATOM 351 CG PHE A 320 0.460 4.095 -0.924 1.00 63.31 C ATOM 352 CD1 PHE A 320 -0.276 5.226 -0.607 1.00 64.44 C ATOM 353 CD2 PHE A 320 1.808 4.236 -1.209 1.00 40.50 C ATOM 354 CE1 PHE A 320 0.320 6.471 -0.574 1.00 3.41 C ATOM 355 CE2 PHE A 320 2.411 5.480 -1.177 1.00 75.35 C ATOM 356 CZ PHE A 320 1.665 6.599 -0.861 1.00 0.12 C ATOM 0 H PHE A 320 -2.680 2.669 -0.649 1.00 41.21 H new ATOM 0 HA PHE A 320 -0.953 3.300 -2.890 1.00 13.24 H new ATOM 0 HB2 PHE A 320 -0.712 2.574 -0.015 1.00 53.23 H new ATOM 0 HB3 PHE A 320 0.582 1.977 -1.035 1.00 53.23 H new ATOM 0 HD1 PHE A 320 -1.328 5.132 -0.383 1.00 64.44 H new ATOM 0 HD2 PHE A 320 2.395 3.365 -1.459 1.00 40.50 H new ATOM 0 HE1 PHE A 320 -0.265 7.344 -0.324 1.00 3.41 H new ATOM 0 HE2 PHE A 320 3.464 5.577 -1.399 1.00 75.35 H new ATOM 0 HZ PHE A 320 2.133 7.572 -0.838 1.00 0.12 H new ATOM 366 N PHE A 321 0.128 0.879 -3.255 1.00 3.00 N ATOM 367 CA PHE A 321 0.387 -0.422 -3.861 1.00 11.55 C ATOM 368 C PHE A 321 0.901 -1.413 -2.821 1.00 24.12 C ATOM 369 O PHE A 321 1.980 -1.233 -2.254 1.00 14.21 O ATOM 370 CB PHE A 321 1.401 -0.286 -4.998 1.00 41.01 C ATOM 371 CG PHE A 321 1.883 -1.605 -5.534 1.00 14.14 C ATOM 372 CD1 PHE A 321 0.992 -2.505 -6.096 1.00 33.32 C ATOM 373 CD2 PHE A 321 3.224 -1.944 -5.475 1.00 45.50 C ATOM 374 CE1 PHE A 321 1.432 -3.719 -6.588 1.00 75.42 C ATOM 375 CE2 PHE A 321 3.669 -3.156 -5.966 1.00 42.12 C ATOM 376 CZ PHE A 321 2.772 -4.045 -6.525 1.00 14.50 C ATOM 0 H PHE A 321 0.917 1.525 -3.290 1.00 3.00 H new ATOM 0 HA PHE A 321 -0.552 -0.801 -4.265 1.00 11.55 H new ATOM 0 HB2 PHE A 321 0.950 0.284 -5.810 1.00 41.01 H new ATOM 0 HB3 PHE A 321 2.257 0.288 -4.644 1.00 41.01 H new ATOM 0 HD1 PHE A 321 -0.057 -2.255 -6.150 1.00 33.32 H new ATOM 0 HD2 PHE A 321 3.931 -1.253 -5.040 1.00 45.50 H new ATOM 0 HE1 PHE A 321 0.727 -4.413 -7.022 1.00 75.42 H new ATOM 0 HE2 PHE A 321 4.718 -3.408 -5.913 1.00 42.12 H new ATOM 0 HZ PHE A 321 3.118 -4.992 -6.912 1.00 14.50 H new ATOM 386 N HIS A 322 0.122 -2.462 -2.576 1.00 14.34 N ATOM 387 CA HIS A 322 0.497 -3.483 -1.604 1.00 54.54 C ATOM 388 C HIS A 322 1.430 -4.513 -2.233 1.00 32.53 C ATOM 389 O HIS A 322 1.437 -4.722 -3.446 1.00 1.31 O ATOM 390 CB HIS A 322 -0.750 -4.176 -1.052 1.00 51.35 C ATOM 391 CG HIS A 322 -1.285 -3.543 0.195 1.00 41.53 C ATOM 392 ND1 HIS A 322 -1.099 -4.080 1.451 1.00 54.44 N ATOM 393 CD2 HIS A 322 -2.002 -2.409 0.375 1.00 43.44 C ATOM 394 CE1 HIS A 322 -1.681 -3.306 2.349 1.00 43.10 C ATOM 395 NE2 HIS A 322 -2.235 -2.284 1.722 1.00 32.23 N ATOM 0 H HIS A 322 -0.773 -2.627 -3.037 1.00 14.34 H new ATOM 0 HA HIS A 322 1.023 -2.994 -0.784 1.00 54.54 H new ATOM 0 HB2 HIS A 322 -1.528 -4.169 -1.816 1.00 51.35 H new ATOM 0 HB3 HIS A 322 -0.514 -5.220 -0.847 1.00 51.35 H new ATOM 0 HD1 HIS A 322 -0.591 -4.941 1.655 1.00 54.44 H new ATOM 0 HD2 HIS A 322 -2.330 -1.729 -0.397 1.00 43.44 H new ATOM 0 HE1 HIS A 322 -1.701 -3.479 3.415 1.00 43.10 H new ATOM 404 N PRO A 323 2.237 -5.173 -1.389 1.00 31.44 N ATOM 405 CA PRO A 323 3.190 -6.193 -1.839 1.00 51.03 C ATOM 406 C PRO A 323 2.495 -7.462 -2.323 1.00 11.34 C ATOM 407 O PRO A 323 3.050 -8.217 -3.119 1.00 33.21 O ATOM 408 CB PRO A 323 4.019 -6.482 -0.586 1.00 1.22 C ATOM 409 CG PRO A 323 3.125 -6.125 0.551 1.00 64.10 C ATOM 410 CD PRO A 323 2.283 -4.976 0.069 1.00 14.45 C ATOM 0 HA PRO A 323 3.782 -5.851 -2.688 1.00 51.03 H new ATOM 0 HB2 PRO A 323 4.317 -7.530 -0.541 1.00 1.22 H new ATOM 0 HB3 PRO A 323 4.934 -5.890 -0.571 1.00 1.22 H new ATOM 0 HG2 PRO A 323 2.502 -6.972 0.839 1.00 64.10 H new ATOM 0 HG3 PRO A 323 3.705 -5.843 1.430 1.00 64.10 H new ATOM 0 HD2 PRO A 323 1.286 -4.997 0.509 1.00 14.45 H new ATOM 0 HD3 PRO A 323 2.727 -4.015 0.331 1.00 14.45 H new ATOM 418 N GLU A 324 1.278 -7.687 -1.836 1.00 64.24 N ATOM 419 CA GLU A 324 0.510 -8.865 -2.220 1.00 62.52 C ATOM 420 C GLU A 324 -0.619 -8.490 -3.175 1.00 53.00 C ATOM 421 O GLU A 324 -1.493 -9.306 -3.471 1.00 53.23 O ATOM 422 CB GLU A 324 -0.063 -9.554 -0.979 1.00 54.33 C ATOM 423 CG GLU A 324 0.941 -9.710 0.149 1.00 2.30 C ATOM 424 CD GLU A 324 1.055 -11.141 0.635 1.00 33.33 C ATOM 425 OE1 GLU A 324 2.186 -11.669 0.667 1.00 4.15 O ATOM 426 OE2 GLU A 324 0.013 -11.735 0.982 1.00 35.43 O ATOM 0 H GLU A 324 0.804 -7.070 -1.176 1.00 64.24 H new ATOM 0 HA GLU A 324 1.181 -9.555 -2.732 1.00 62.52 H new ATOM 0 HB2 GLU A 324 -0.917 -8.981 -0.617 1.00 54.33 H new ATOM 0 HB3 GLU A 324 -0.436 -10.539 -1.260 1.00 54.33 H new ATOM 0 HG2 GLU A 324 1.918 -9.366 -0.190 1.00 2.30 H new ATOM 0 HG3 GLU A 324 0.649 -9.070 0.981 1.00 2.30 H new ATOM 434 N ARG A 325 -0.595 -7.251 -3.654 1.00 13.44 N ATOM 435 CA ARG A 325 -1.617 -6.766 -4.574 1.00 32.44 C ATOM 436 C ARG A 325 -1.046 -6.591 -5.977 1.00 63.02 C ATOM 437 O ARG A 325 0.164 -6.469 -6.172 1.00 11.54 O ATOM 438 CB ARG A 325 -2.193 -5.439 -4.077 1.00 1.22 C ATOM 439 CG ARG A 325 -3.272 -5.601 -3.018 1.00 41.25 C ATOM 440 CD ARG A 325 -4.626 -5.896 -3.646 1.00 34.23 C ATOM 441 NE ARG A 325 -5.148 -4.751 -4.384 1.00 53.54 N ATOM 442 CZ ARG A 325 -5.569 -3.631 -3.805 1.00 62.01 C ATOM 443 NH1 ARG A 325 -5.528 -3.508 -2.486 1.00 4.13 N ATOM 444 NH2 ARG A 325 -6.031 -2.632 -4.546 1.00 4.50 N ATOM 0 H ARG A 325 0.122 -6.564 -3.420 1.00 13.44 H new ATOM 0 HA ARG A 325 -2.415 -7.508 -4.615 1.00 32.44 H new ATOM 0 HB2 ARG A 325 -1.385 -4.832 -3.670 1.00 1.22 H new ATOM 0 HB3 ARG A 325 -2.607 -4.892 -4.924 1.00 1.22 H new ATOM 0 HG2 ARG A 325 -3.000 -6.410 -2.340 1.00 41.25 H new ATOM 0 HG3 ARG A 325 -3.337 -4.692 -2.420 1.00 41.25 H new ATOM 0 HD2 ARG A 325 -4.536 -6.750 -4.318 1.00 34.23 H new ATOM 0 HD3 ARG A 325 -5.334 -6.178 -2.866 1.00 34.23 H new ATOM 0 HE ARG A 325 -5.192 -4.813 -5.401 1.00 53.54 H new ATOM 0 HH11 ARG A 325 -5.173 -4.274 -1.913 1.00 4.13 H new ATOM 0 HH12 ARG A 325 -5.852 -2.648 -2.044 1.00 4.13 H new ATOM 0 HH21 ARG A 325 -6.063 -2.723 -5.561 1.00 4.50 H new ATOM 0 HH22 ARG A 325 -6.354 -1.773 -4.100 1.00 4.50 H new ATOM 458 N PRO A 326 -1.935 -6.581 -6.981 1.00 54.30 N ATOM 459 CA PRO A 326 -1.543 -6.421 -8.385 1.00 72.21 C ATOM 460 C PRO A 326 -1.036 -5.016 -8.689 1.00 44.33 C ATOM 461 O PRO A 326 -1.455 -4.044 -8.061 1.00 52.21 O ATOM 462 CB PRO A 326 -2.840 -6.698 -9.149 1.00 71.53 C ATOM 463 CG PRO A 326 -3.927 -6.368 -8.184 1.00 65.22 C ATOM 464 CD PRO A 326 -3.392 -6.722 -6.823 1.00 54.33 C ATOM 0 HA PRO A 326 -0.722 -7.084 -8.657 1.00 72.21 H new ATOM 0 HB2 PRO A 326 -2.909 -6.085 -10.047 1.00 71.53 H new ATOM 0 HB3 PRO A 326 -2.897 -7.739 -9.468 1.00 71.53 H new ATOM 0 HG2 PRO A 326 -4.189 -5.311 -8.238 1.00 65.22 H new ATOM 0 HG3 PRO A 326 -4.832 -6.933 -8.407 1.00 65.22 H new ATOM 0 HD2 PRO A 326 -3.779 -6.054 -6.053 1.00 54.33 H new ATOM 0 HD3 PRO A 326 -3.668 -7.736 -6.534 1.00 54.33 H new ATOM 472 N SER A 327 -0.129 -4.916 -9.657 1.00 10.13 N ATOM 473 CA SER A 327 0.439 -3.629 -10.042 1.00 11.14 C ATOM 474 C SER A 327 -0.290 -3.054 -11.252 1.00 13.13 C ATOM 475 O SER A 327 0.070 -1.974 -11.717 1.00 24.13 O ATOM 476 CB SER A 327 1.929 -3.779 -10.354 1.00 41.51 C ATOM 477 OG SER A 327 2.133 -4.599 -11.492 1.00 12.44 O ATOM 0 H SER A 327 0.228 -5.710 -10.188 1.00 10.13 H new ATOM 0 HA SER A 327 0.317 -2.941 -9.206 1.00 11.14 H new ATOM 0 HB2 SER A 327 2.368 -2.796 -10.527 1.00 41.51 H new ATOM 0 HB3 SER A 327 2.442 -4.211 -9.494 1.00 41.51 H new ATOM 0 HG SER A 327 3.093 -4.677 -11.671 1.00 12.44 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.791 -0.501 2.755 1.00 32.43 ZN