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 33:sc= 0.395 USER MOD Single : A 301 HIS : no HD1:sc= -1.25 X(o=-1.2,f=-1.1) USER MOD Single : A 303 LYS NZ :NH3+ 157:sc= -0.371 (180deg=-1.07) USER MOD Single : A 304 GLN : amide:sc= -0.652 K(o=-0.65,f=-4.4!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ -160:sc= 0.559 (180deg=0.375) USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ -159:sc= -0.0813 (180deg=-0.426) USER MOD Single : A 322 HIS : no HE2:sc= -3.05 K(o=-3.1,f=-3.7!) USER MOD Single : A 327 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 7.353 13.084 -3.538 1.00 1.24 N ATOM 2 CA SER A 299 6.035 12.514 -3.787 1.00 60.11 C ATOM 3 C SER A 299 6.151 11.097 -4.339 1.00 61.24 C ATOM 4 O SER A 299 6.316 10.901 -5.543 1.00 21.24 O ATOM 5 CB SER A 299 5.253 13.393 -4.766 1.00 62.24 C ATOM 6 OG SER A 299 5.487 14.767 -4.516 1.00 14.21 O ATOM 0 HA SER A 299 5.499 12.473 -2.839 1.00 60.11 H new ATOM 0 HB2 SER A 299 5.544 13.152 -5.788 1.00 62.24 H new ATOM 0 HB3 SER A 299 4.187 13.181 -4.679 1.00 62.24 H new ATOM 0 HG SER A 299 6.406 14.890 -4.199 1.00 14.21 H new ATOM 12 N GLU A 300 6.065 10.112 -3.450 1.00 13.44 N ATOM 13 CA GLU A 300 6.161 8.714 -3.848 1.00 65.42 C ATOM 14 C GLU A 300 4.819 8.006 -3.682 1.00 51.54 C ATOM 15 O GLU A 300 4.761 6.850 -3.262 1.00 10.02 O ATOM 16 CB GLU A 300 7.233 7.998 -3.022 1.00 53.14 C ATOM 17 CG GLU A 300 7.165 8.309 -1.537 1.00 42.20 C ATOM 18 CD GLU A 300 7.919 9.573 -1.171 1.00 21.44 C ATOM 19 OE1 GLU A 300 9.042 9.762 -1.683 1.00 45.24 O ATOM 20 OE2 GLU A 300 7.387 10.371 -0.373 1.00 2.34 O ATOM 0 H GLU A 300 5.929 10.257 -2.450 1.00 13.44 H new ATOM 0 HA GLU A 300 6.441 8.682 -4.901 1.00 65.42 H new ATOM 0 HB2 GLU A 300 7.131 6.922 -3.164 1.00 53.14 H new ATOM 0 HB3 GLU A 300 8.217 8.278 -3.399 1.00 53.14 H new ATOM 0 HG2 GLU A 300 6.122 8.413 -1.239 1.00 42.20 H new ATOM 0 HG3 GLU A 300 7.575 7.470 -0.975 1.00 42.20 H new ATOM 28 N HIS A 301 3.741 8.710 -4.014 1.00 74.11 N ATOM 29 CA HIS A 301 2.398 8.150 -3.902 1.00 4.31 C ATOM 30 C HIS A 301 2.212 6.985 -4.869 1.00 44.43 C ATOM 31 O HIS A 301 1.389 6.100 -4.639 1.00 2.43 O ATOM 32 CB HIS A 301 1.349 9.228 -4.176 1.00 1.35 C ATOM 33 CG HIS A 301 1.342 9.711 -5.593 1.00 20.21 C ATOM 34 ND1 HIS A 301 0.255 9.570 -6.431 1.00 4.54 N ATOM 35 CD2 HIS A 301 2.297 10.336 -6.321 1.00 0.40 C ATOM 36 CE1 HIS A 301 0.542 10.087 -7.612 1.00 25.11 C ATOM 37 NE2 HIS A 301 1.776 10.559 -7.572 1.00 14.11 N ATOM 0 H HIS A 301 3.771 9.668 -4.362 1.00 74.11 H new ATOM 0 HA HIS A 301 2.270 7.779 -2.885 1.00 4.31 H new ATOM 0 HB2 HIS A 301 0.363 8.834 -3.930 1.00 1.35 H new ATOM 0 HB3 HIS A 301 1.528 10.075 -3.513 1.00 1.35 H new ATOM 0 HD2 HIS A 301 3.285 10.609 -5.981 1.00 0.40 H new ATOM 0 HE1 HIS A 301 -0.119 10.119 -8.465 1.00 25.11 H new ATOM 0 HE2 HIS A 301 2.262 11.015 -8.344 1.00 14.11 H new ATOM 46 N ARG A 302 2.983 6.994 -5.952 1.00 53.13 N ATOM 47 CA ARG A 302 2.901 5.940 -6.956 1.00 64.20 C ATOM 48 C ARG A 302 4.293 5.445 -7.339 1.00 21.22 C ATOM 49 O ARG A 302 4.505 4.954 -8.448 1.00 22.44 O ATOM 50 CB ARG A 302 2.167 6.445 -8.199 1.00 63.33 C ATOM 51 CG ARG A 302 2.767 7.711 -8.787 1.00 12.31 C ATOM 52 CD ARG A 302 3.518 7.425 -10.077 1.00 61.45 C ATOM 53 NE ARG A 302 2.663 6.800 -11.083 1.00 14.21 N ATOM 54 CZ ARG A 302 3.126 6.212 -12.180 1.00 73.12 C ATOM 55 NH1 ARG A 302 4.431 6.169 -12.412 1.00 32.14 N ATOM 56 NH2 ARG A 302 2.284 5.665 -13.047 1.00 33.53 N ATOM 0 H ARG A 302 3.671 7.719 -6.156 1.00 53.13 H new ATOM 0 HA ARG A 302 2.343 5.107 -6.527 1.00 64.20 H new ATOM 0 HB2 ARG A 302 2.175 5.663 -8.958 1.00 63.33 H new ATOM 0 HB3 ARG A 302 1.124 6.632 -7.944 1.00 63.33 H new ATOM 0 HG2 ARG A 302 1.975 8.435 -8.979 1.00 12.31 H new ATOM 0 HG3 ARG A 302 3.445 8.164 -8.063 1.00 12.31 H new ATOM 0 HD2 ARG A 302 3.924 8.356 -10.474 1.00 61.45 H new ATOM 0 HD3 ARG A 302 4.365 6.773 -9.866 1.00 61.45 H new ATOM 0 HE ARG A 302 1.654 6.816 -10.935 1.00 14.21 H new ATOM 0 HH11 ARG A 302 5.081 6.588 -11.747 1.00 32.14 H new ATOM 0 HH12 ARG A 302 4.784 5.717 -13.255 1.00 32.14 H new ATOM 0 HH21 ARG A 302 1.280 5.696 -12.871 1.00 33.53 H new ATOM 0 HH22 ARG A 302 2.641 5.214 -13.889 1.00 33.53 H new ATOM 70 N LYS A 303 5.238 5.579 -6.415 1.00 22.22 N ATOM 71 CA LYS A 303 6.609 5.145 -6.654 1.00 44.42 C ATOM 72 C LYS A 303 7.033 4.093 -5.635 1.00 21.42 C ATOM 73 O LYS A 303 7.717 3.128 -5.975 1.00 22.31 O ATOM 74 CB LYS A 303 7.562 6.342 -6.593 1.00 10.30 C ATOM 75 CG LYS A 303 7.161 7.485 -7.509 1.00 1.20 C ATOM 76 CD LYS A 303 7.384 7.134 -8.971 1.00 30.55 C ATOM 77 CE LYS A 303 7.276 8.361 -9.862 1.00 14.01 C ATOM 78 NZ LYS A 303 7.920 9.553 -9.245 1.00 3.45 N ATOM 0 H LYS A 303 5.079 5.985 -5.493 1.00 22.22 H new ATOM 0 HA LYS A 303 6.655 4.701 -7.648 1.00 44.42 H new ATOM 0 HB2 LYS A 303 7.607 6.708 -5.567 1.00 10.30 H new ATOM 0 HB3 LYS A 303 8.566 6.010 -6.858 1.00 10.30 H new ATOM 0 HG2 LYS A 303 6.111 7.729 -7.349 1.00 1.20 H new ATOM 0 HG3 LYS A 303 7.737 8.375 -7.256 1.00 1.20 H new ATOM 0 HD2 LYS A 303 8.368 6.681 -9.091 1.00 30.55 H new ATOM 0 HD3 LYS A 303 6.651 6.391 -9.284 1.00 30.55 H new ATOM 0 HE2 LYS A 303 7.743 8.153 -10.824 1.00 14.01 H new ATOM 0 HE3 LYS A 303 6.226 8.576 -10.058 1.00 14.01 H new ATOM 0 HZ1 LYS A 303 8.176 10.233 -9.989 1.00 3.45 H new ATOM 0 HZ2 LYS A 303 7.257 10.000 -8.580 1.00 3.45 H new ATOM 0 HZ3 LYS A 303 8.777 9.259 -8.735 1.00 3.45 H new ATOM 92 N GLN A 304 6.621 4.284 -4.386 1.00 13.41 N ATOM 93 CA GLN A 304 6.957 3.350 -3.319 1.00 62.52 C ATOM 94 C GLN A 304 5.757 2.480 -2.957 1.00 63.14 C ATOM 95 O GLN A 304 4.609 2.812 -3.253 1.00 60.43 O ATOM 96 CB GLN A 304 7.443 4.108 -2.083 1.00 21.32 C ATOM 97 CG GLN A 304 8.942 4.358 -2.072 1.00 64.15 C ATOM 98 CD GLN A 304 9.455 4.885 -3.398 1.00 12.11 C ATOM 99 OE1 GLN A 304 9.358 6.079 -3.684 1.00 70.31 O ATOM 100 NE2 GLN A 304 10.006 3.997 -4.216 1.00 73.44 N ATOM 0 H GLN A 304 6.054 5.078 -4.088 1.00 13.41 H new ATOM 0 HA GLN A 304 7.757 2.702 -3.677 1.00 62.52 H new ATOM 0 HB2 GLN A 304 6.923 5.064 -2.026 1.00 21.32 H new ATOM 0 HB3 GLN A 304 7.171 3.544 -1.191 1.00 21.32 H new ATOM 0 HG2 GLN A 304 9.182 5.072 -1.284 1.00 64.15 H new ATOM 0 HG3 GLN A 304 9.460 3.430 -1.829 1.00 64.15 H new ATOM 0 HE21 GLN A 304 10.066 3.017 -3.939 1.00 73.44 H new ATOM 0 HE22 GLN A 304 10.369 4.294 -5.121 1.00 73.44 H new ATOM 109 N PRO A 305 6.026 1.341 -2.303 1.00 63.32 N ATOM 110 CA PRO A 305 4.982 0.400 -1.888 1.00 1.22 C ATOM 111 C PRO A 305 4.116 0.956 -0.763 1.00 2.23 C ATOM 112 O PRO A 305 4.302 2.093 -0.325 1.00 55.32 O ATOM 113 CB PRO A 305 5.772 -0.816 -1.403 1.00 24.35 C ATOM 114 CG PRO A 305 7.096 -0.270 -0.993 1.00 5.33 C ATOM 115 CD PRO A 305 7.373 0.883 -1.918 1.00 55.04 C ATOM 0 HA PRO A 305 4.288 0.178 -2.698 1.00 1.22 H new ATOM 0 HB2 PRO A 305 5.271 -1.306 -0.569 1.00 24.35 H new ATOM 0 HB3 PRO A 305 5.878 -1.560 -2.193 1.00 24.35 H new ATOM 0 HG2 PRO A 305 7.078 0.059 0.046 1.00 5.33 H new ATOM 0 HG3 PRO A 305 7.873 -1.030 -1.073 1.00 5.33 H new ATOM 0 HD2 PRO A 305 7.939 1.671 -1.420 1.00 55.04 H new ATOM 0 HD3 PRO A 305 7.955 0.572 -2.785 1.00 55.04 H new ATOM 123 N CYS A 306 3.169 0.149 -0.297 1.00 4.35 N ATOM 124 CA CYS A 306 2.274 0.560 0.779 1.00 70.33 C ATOM 125 C CYS A 306 3.064 1.095 1.969 1.00 14.24 C ATOM 126 O CYS A 306 4.235 0.771 2.165 1.00 1.04 O ATOM 127 CB CYS A 306 1.399 -0.616 1.219 1.00 23.24 C ATOM 128 SG CYS A 306 -0.376 -0.393 0.876 1.00 44.12 S ATOM 0 H CYS A 306 3.001 -0.794 -0.648 1.00 4.35 H new ATOM 0 HA CYS A 306 1.635 1.359 0.402 1.00 70.33 H new ATOM 0 HB2 CYS A 306 1.744 -1.520 0.717 1.00 23.24 H new ATOM 0 HB3 CYS A 306 1.534 -0.775 2.289 1.00 23.24 H new ATOM 133 N PRO A 307 2.408 1.936 2.784 1.00 65.11 N ATOM 134 CA PRO A 307 3.029 2.534 3.970 1.00 72.52 C ATOM 135 C PRO A 307 3.282 1.510 5.070 1.00 23.43 C ATOM 136 O PRO A 307 4.270 1.601 5.801 1.00 72.23 O ATOM 137 CB PRO A 307 1.996 3.565 4.428 1.00 52.51 C ATOM 138 CG PRO A 307 0.695 3.058 3.908 1.00 20.43 C ATOM 139 CD PRO A 307 1.010 2.366 2.610 1.00 4.21 C ATOM 0 HA PRO A 307 4.007 2.960 3.747 1.00 72.52 H new ATOM 0 HB2 PRO A 307 1.980 3.653 5.514 1.00 52.51 H new ATOM 0 HB3 PRO A 307 2.222 4.555 4.031 1.00 52.51 H new ATOM 0 HG2 PRO A 307 0.233 2.369 4.616 1.00 20.43 H new ATOM 0 HG3 PRO A 307 -0.009 3.876 3.754 1.00 20.43 H new ATOM 0 HD2 PRO A 307 0.347 1.518 2.435 1.00 4.21 H new ATOM 0 HD3 PRO A 307 0.899 3.038 1.759 1.00 4.21 H new ATOM 147 N TYR A 308 2.387 0.535 5.182 1.00 63.30 N ATOM 148 CA TYR A 308 2.514 -0.506 6.195 1.00 24.24 C ATOM 149 C TYR A 308 2.623 -1.884 5.549 1.00 23.44 C ATOM 150 O TYR A 308 3.423 -2.719 5.972 1.00 33.34 O ATOM 151 CB TYR A 308 1.317 -0.470 7.147 1.00 61.44 C ATOM 152 CG TYR A 308 1.351 0.686 8.119 1.00 5.31 C ATOM 153 CD1 TYR A 308 2.060 0.596 9.311 1.00 50.32 C ATOM 154 CD2 TYR A 308 0.674 1.869 7.848 1.00 43.31 C ATOM 155 CE1 TYR A 308 2.093 1.651 10.204 1.00 22.50 C ATOM 156 CE2 TYR A 308 0.703 2.928 8.733 1.00 4.15 C ATOM 157 CZ TYR A 308 1.415 2.814 9.910 1.00 55.44 C ATOM 158 OH TYR A 308 1.445 3.867 10.796 1.00 51.40 O ATOM 0 H TYR A 308 1.566 0.444 4.584 1.00 63.30 H new ATOM 0 HA TYR A 308 3.426 -0.317 6.761 1.00 24.24 H new ATOM 0 HB2 TYR A 308 0.399 -0.414 6.561 1.00 61.44 H new ATOM 0 HB3 TYR A 308 1.281 -1.404 7.708 1.00 61.44 H new ATOM 0 HD1 TYR A 308 2.594 -0.313 9.544 1.00 50.32 H new ATOM 0 HD2 TYR A 308 0.115 1.961 6.928 1.00 43.31 H new ATOM 0 HE1 TYR A 308 2.647 1.564 11.127 1.00 22.50 H new ATOM 0 HE2 TYR A 308 0.172 3.840 8.506 1.00 4.15 H new ATOM 0 HH TYR A 308 0.917 4.611 10.438 1.00 51.40 H new ATOM 168 N GLY A 309 1.814 -2.115 4.521 1.00 74.34 N ATOM 169 CA GLY A 309 1.835 -3.391 3.832 1.00 74.52 C ATOM 170 C GLY A 309 1.291 -4.521 4.685 1.00 54.31 C ATOM 171 O GLY A 309 0.078 -4.646 4.863 1.00 25.21 O ATOM 0 H GLY A 309 1.144 -1.440 4.153 1.00 74.34 H new ATOM 0 HA2 GLY A 309 1.248 -3.316 2.917 1.00 74.52 H new ATOM 0 HA3 GLY A 309 2.858 -3.624 3.536 1.00 74.52 H new ATOM 175 N LYS A 310 2.188 -5.345 5.215 1.00 54.32 N ATOM 176 CA LYS A 310 1.793 -6.470 6.054 1.00 54.11 C ATOM 177 C LYS A 310 1.049 -5.987 7.296 1.00 23.23 C ATOM 178 O LYS A 310 0.139 -6.655 7.787 1.00 61.12 O ATOM 179 CB LYS A 310 3.022 -7.282 6.466 1.00 32.34 C ATOM 180 CG LYS A 310 4.133 -6.440 7.071 1.00 52.24 C ATOM 181 CD LYS A 310 5.448 -6.645 6.339 1.00 63.21 C ATOM 182 CE LYS A 310 6.290 -5.378 6.338 1.00 20.02 C ATOM 183 NZ LYS A 310 5.832 -4.408 5.305 1.00 42.14 N ATOM 0 H LYS A 310 3.195 -5.255 5.078 1.00 54.32 H new ATOM 0 HA LYS A 310 1.123 -7.106 5.475 1.00 54.11 H new ATOM 0 HB2 LYS A 310 2.720 -8.042 7.187 1.00 32.34 H new ATOM 0 HB3 LYS A 310 3.410 -7.807 5.593 1.00 32.34 H new ATOM 0 HG2 LYS A 310 3.855 -5.387 7.033 1.00 52.24 H new ATOM 0 HG3 LYS A 310 4.256 -6.700 8.122 1.00 52.24 H new ATOM 0 HD2 LYS A 310 6.006 -7.453 6.811 1.00 63.21 H new ATOM 0 HD3 LYS A 310 5.250 -6.952 5.312 1.00 63.21 H new ATOM 0 HE2 LYS A 310 6.243 -4.910 7.321 1.00 20.02 H new ATOM 0 HE3 LYS A 310 7.334 -5.636 6.157 1.00 20.02 H new ATOM 0 HZ1 LYS A 310 6.597 -3.735 5.097 1.00 42.14 H new ATOM 0 HZ2 LYS A 310 5.576 -4.920 4.437 1.00 42.14 H new ATOM 0 HZ3 LYS A 310 5.002 -3.890 5.659 1.00 42.14 H new ATOM 197 N LYS A 311 1.443 -4.822 7.799 1.00 53.45 N ATOM 198 CA LYS A 311 0.813 -4.246 8.981 1.00 35.34 C ATOM 199 C LYS A 311 -0.433 -3.452 8.602 1.00 13.14 C ATOM 200 O LYS A 311 -1.321 -3.237 9.430 1.00 63.24 O ATOM 201 CB LYS A 311 1.800 -3.344 9.723 1.00 21.12 C ATOM 202 CG LYS A 311 2.965 -4.097 10.344 1.00 33.21 C ATOM 203 CD LYS A 311 4.081 -3.154 10.760 1.00 21.11 C ATOM 204 CE LYS A 311 3.790 -2.504 12.104 1.00 31.32 C ATOM 205 NZ LYS A 311 4.565 -1.246 12.292 1.00 74.53 N ATOM 0 H LYS A 311 2.196 -4.258 7.406 1.00 53.45 H new ATOM 0 HA LYS A 311 0.515 -5.064 9.637 1.00 35.34 H new ATOM 0 HB2 LYS A 311 2.189 -2.598 9.030 1.00 21.12 H new ATOM 0 HB3 LYS A 311 1.268 -2.805 10.507 1.00 21.12 H new ATOM 0 HG2 LYS A 311 2.617 -4.655 11.213 1.00 33.21 H new ATOM 0 HG3 LYS A 311 3.350 -4.825 9.630 1.00 33.21 H new ATOM 0 HD2 LYS A 311 5.021 -3.703 10.816 1.00 21.11 H new ATOM 0 HD3 LYS A 311 4.208 -2.382 10.001 1.00 21.11 H new ATOM 0 HE2 LYS A 311 2.724 -2.289 12.180 1.00 31.32 H new ATOM 0 HE3 LYS A 311 4.032 -3.203 12.905 1.00 31.32 H new ATOM 0 HZ1 LYS A 311 4.338 -0.834 13.220 1.00 74.53 H new ATOM 0 HZ2 LYS A 311 5.583 -1.455 12.245 1.00 74.53 H new ATOM 0 HZ3 LYS A 311 4.316 -0.569 11.543 1.00 74.53 H new ATOM 219 N CYS A 312 -0.494 -3.018 7.349 1.00 63.03 N ATOM 220 CA CYS A 312 -1.631 -2.248 6.859 1.00 52.33 C ATOM 221 C CYS A 312 -2.944 -2.958 7.173 1.00 73.43 C ATOM 222 O CYS A 312 -3.010 -4.188 7.191 1.00 11.40 O ATOM 223 CB CYS A 312 -1.509 -2.021 5.351 1.00 44.44 C ATOM 224 SG CYS A 312 -2.686 -0.801 4.685 1.00 73.21 S ATOM 0 H CYS A 312 0.232 -3.186 6.652 1.00 63.03 H new ATOM 0 HA CYS A 312 -1.630 -1.283 7.366 1.00 52.33 H new ATOM 0 HB2 CYS A 312 -0.495 -1.692 5.125 1.00 44.44 H new ATOM 0 HB3 CYS A 312 -1.658 -2.971 4.838 1.00 44.44 H new ATOM 229 N THR A 313 -3.990 -2.175 7.419 1.00 41.24 N ATOM 230 CA THR A 313 -5.302 -2.728 7.732 1.00 11.32 C ATOM 231 C THR A 313 -6.293 -2.465 6.604 1.00 31.40 C ATOM 232 O THR A 313 -7.281 -3.185 6.453 1.00 63.13 O ATOM 233 CB THR A 313 -5.862 -2.137 9.039 1.00 13.42 C ATOM 234 OG1 THR A 313 -5.793 -0.707 9.000 1.00 42.04 O ATOM 235 CG2 THR A 313 -5.089 -2.653 10.242 1.00 23.34 C ATOM 0 H THR A 313 -3.954 -1.156 7.407 1.00 41.24 H new ATOM 0 HA THR A 313 -5.171 -3.803 7.854 1.00 11.32 H new ATOM 0 HB THR A 313 -6.902 -2.448 9.135 1.00 13.42 H new ATOM 0 HG1 THR A 313 -6.153 -0.339 9.834 1.00 42.04 H new ATOM 0 HG21 THR A 313 -5.503 -2.221 11.153 1.00 23.34 H new ATOM 0 HG22 THR A 313 -5.168 -3.739 10.287 1.00 23.34 H new ATOM 0 HG23 THR A 313 -4.041 -2.369 10.150 1.00 23.34 H new ATOM 243 N TYR A 314 -6.022 -1.433 5.813 1.00 11.12 N ATOM 244 CA TYR A 314 -6.892 -1.076 4.699 1.00 60.24 C ATOM 245 C TYR A 314 -7.072 -2.255 3.748 1.00 11.10 C ATOM 246 O TYR A 314 -8.192 -2.689 3.483 1.00 35.55 O ATOM 247 CB TYR A 314 -6.318 0.122 3.940 1.00 4.21 C ATOM 248 CG TYR A 314 -6.067 1.329 4.815 1.00 12.41 C ATOM 249 CD1 TYR A 314 -7.057 1.817 5.660 1.00 22.34 C ATOM 250 CD2 TYR A 314 -4.842 1.983 4.797 1.00 5.04 C ATOM 251 CE1 TYR A 314 -6.834 2.920 6.461 1.00 64.24 C ATOM 252 CE2 TYR A 314 -4.608 3.086 5.595 1.00 21.15 C ATOM 253 CZ TYR A 314 -5.607 3.551 6.425 1.00 22.45 C ATOM 254 OH TYR A 314 -5.379 4.650 7.222 1.00 74.13 O ATOM 0 H TYR A 314 -5.207 -0.829 5.922 1.00 11.12 H new ATOM 0 HA TYR A 314 -7.867 -0.808 5.105 1.00 60.24 H new ATOM 0 HB2 TYR A 314 -5.382 -0.173 3.466 1.00 4.21 H new ATOM 0 HB3 TYR A 314 -7.006 0.399 3.142 1.00 4.21 H new ATOM 0 HD1 TYR A 314 -8.018 1.325 5.691 1.00 22.34 H new ATOM 0 HD2 TYR A 314 -4.058 1.623 4.147 1.00 5.04 H new ATOM 0 HE1 TYR A 314 -7.615 3.286 7.111 1.00 64.24 H new ATOM 0 HE2 TYR A 314 -3.649 3.581 5.569 1.00 21.15 H new ATOM 0 HH TYR A 314 -4.466 4.975 7.078 1.00 74.13 H new ATOM 264 N GLY A 315 -5.957 -2.770 3.237 1.00 71.31 N ATOM 265 CA GLY A 315 -6.012 -3.895 2.321 1.00 63.12 C ATOM 266 C GLY A 315 -6.364 -3.476 0.908 1.00 5.32 C ATOM 267 O GLY A 315 -5.494 -3.411 0.038 1.00 5.20 O ATOM 0 H GLY A 315 -5.018 -2.429 3.441 1.00 71.31 H new ATOM 0 HA2 GLY A 315 -5.048 -4.403 2.316 1.00 63.12 H new ATOM 0 HA3 GLY A 315 -6.749 -4.614 2.678 1.00 63.12 H new ATOM 271 N ILE A 316 -7.641 -3.193 0.677 1.00 44.23 N ATOM 272 CA ILE A 316 -8.105 -2.778 -0.642 1.00 3.25 C ATOM 273 C ILE A 316 -8.219 -1.260 -0.732 1.00 34.50 C ATOM 274 O ILE A 316 -8.069 -0.678 -1.806 1.00 25.23 O ATOM 275 CB ILE A 316 -9.470 -3.405 -0.980 1.00 65.24 C ATOM 276 CG1 ILE A 316 -9.385 -4.932 -0.915 1.00 2.30 C ATOM 277 CG2 ILE A 316 -9.933 -2.954 -2.358 1.00 23.20 C ATOM 278 CD1 ILE A 316 -10.722 -5.620 -1.082 1.00 1.02 C ATOM 0 H ILE A 316 -8.373 -3.243 1.385 1.00 44.23 H new ATOM 0 HA ILE A 316 -7.365 -3.127 -1.362 1.00 3.25 H new ATOM 0 HB ILE A 316 -10.200 -3.069 -0.244 1.00 65.24 H new ATOM 0 HG12 ILE A 316 -8.705 -5.283 -1.691 1.00 2.30 H new ATOM 0 HG13 ILE A 316 -8.953 -5.223 0.042 1.00 2.30 H new ATOM 0 HG21 ILE A 316 -10.899 -3.405 -2.583 1.00 23.20 H new ATOM 0 HG22 ILE A 316 -10.027 -1.868 -2.373 1.00 23.20 H new ATOM 0 HG23 ILE A 316 -9.204 -3.265 -3.107 1.00 23.20 H new ATOM 0 HD11 ILE A 316 -10.585 -6.700 -1.025 1.00 1.02 H new ATOM 0 HD12 ILE A 316 -11.398 -5.298 -0.290 1.00 1.02 H new ATOM 0 HD13 ILE A 316 -11.147 -5.359 -2.051 1.00 1.02 H new ATOM 290 N LYS A 317 -8.486 -0.624 0.404 1.00 2.12 N ATOM 291 CA LYS A 317 -8.617 0.827 0.455 1.00 12.31 C ATOM 292 C LYS A 317 -7.319 1.475 0.928 1.00 51.12 C ATOM 293 O LYS A 317 -7.324 2.588 1.455 1.00 70.04 O ATOM 294 CB LYS A 317 -9.765 1.223 1.387 1.00 53.30 C ATOM 295 CG LYS A 317 -9.555 0.793 2.829 1.00 43.34 C ATOM 296 CD LYS A 317 -10.877 0.562 3.540 1.00 63.04 C ATOM 297 CE LYS A 317 -11.556 1.875 3.897 1.00 10.55 C ATOM 298 NZ LYS A 317 -10.755 2.665 4.872 1.00 3.24 N ATOM 0 H LYS A 317 -8.616 -1.091 1.302 1.00 2.12 H new ATOM 0 HA LYS A 317 -8.834 1.183 -0.552 1.00 12.31 H new ATOM 0 HB2 LYS A 317 -9.891 2.305 1.354 1.00 53.30 H new ATOM 0 HB3 LYS A 317 -10.691 0.783 1.017 1.00 53.30 H new ATOM 0 HG2 LYS A 317 -8.963 -0.122 2.854 1.00 43.34 H new ATOM 0 HG3 LYS A 317 -8.985 1.557 3.358 1.00 43.34 H new ATOM 0 HD2 LYS A 317 -11.536 -0.028 2.902 1.00 63.04 H new ATOM 0 HD3 LYS A 317 -10.707 -0.019 4.447 1.00 63.04 H new ATOM 0 HE2 LYS A 317 -11.709 2.463 2.992 1.00 10.55 H new ATOM 0 HE3 LYS A 317 -12.542 1.672 4.316 1.00 10.55 H new ATOM 0 HZ1 LYS A 317 -11.372 3.347 5.356 1.00 3.24 H new ATOM 0 HZ2 LYS A 317 -10.331 2.024 5.573 1.00 3.24 H new ATOM 0 HZ3 LYS A 317 -10.002 3.176 4.369 1.00 3.24 H new ATOM 312 N CYS A 318 -6.208 0.773 0.734 1.00 62.33 N ATOM 313 CA CYS A 318 -4.902 1.278 1.139 1.00 14.40 C ATOM 314 C CYS A 318 -4.448 2.409 0.219 1.00 22.41 C ATOM 315 O CYS A 318 -3.646 3.257 0.610 1.00 20.23 O ATOM 316 CB CYS A 318 -3.869 0.151 1.128 1.00 45.03 C ATOM 317 SG CYS A 318 -2.181 0.684 1.561 1.00 71.30 S ATOM 0 H CYS A 318 -6.186 -0.149 0.298 1.00 62.33 H new ATOM 0 HA CYS A 318 -4.990 1.670 2.152 1.00 14.40 H new ATOM 0 HB2 CYS A 318 -4.185 -0.623 1.827 1.00 45.03 H new ATOM 0 HB3 CYS A 318 -3.852 -0.302 0.137 1.00 45.03 H new ATOM 322 N ARG A 319 -4.967 2.413 -1.004 1.00 64.42 N ATOM 323 CA ARG A 319 -4.614 3.438 -1.980 1.00 70.43 C ATOM 324 C ARG A 319 -3.131 3.367 -2.329 1.00 3.41 C ATOM 325 O ARG A 319 -2.530 4.362 -2.739 1.00 33.11 O ATOM 326 CB ARG A 319 -4.957 4.826 -1.439 1.00 1.22 C ATOM 327 CG ARG A 319 -6.363 4.929 -0.870 1.00 62.34 C ATOM 328 CD ARG A 319 -6.808 6.377 -0.740 1.00 62.43 C ATOM 329 NE ARG A 319 -8.259 6.495 -0.625 1.00 3.04 N ATOM 330 CZ ARG A 319 -8.894 7.657 -0.514 1.00 61.44 C ATOM 331 NH1 ARG A 319 -8.211 8.793 -0.506 1.00 44.04 N ATOM 332 NH2 ARG A 319 -10.218 7.683 -0.413 1.00 25.24 N ATOM 0 H ARG A 319 -5.633 1.719 -1.343 1.00 64.42 H new ATOM 0 HA ARG A 319 -5.192 3.257 -2.886 1.00 70.43 H new ATOM 0 HB2 ARG A 319 -4.240 5.091 -0.662 1.00 1.22 H new ATOM 0 HB3 ARG A 319 -4.844 5.557 -2.240 1.00 1.22 H new ATOM 0 HG2 ARG A 319 -7.058 4.391 -1.515 1.00 62.34 H new ATOM 0 HG3 ARG A 319 -6.397 4.448 0.107 1.00 62.34 H new ATOM 0 HD2 ARG A 319 -6.337 6.824 0.136 1.00 62.43 H new ATOM 0 HD3 ARG A 319 -6.466 6.941 -1.608 1.00 62.43 H new ATOM 0 HE ARG A 319 -8.815 5.640 -0.630 1.00 3.04 H new ATOM 0 HH11 ARG A 319 -7.194 8.777 -0.585 1.00 44.04 H new ATOM 0 HH12 ARG A 319 -8.702 9.683 -0.421 1.00 44.04 H new ATOM 0 HH21 ARG A 319 -10.747 6.811 -0.421 1.00 25.24 H new ATOM 0 HH22 ARG A 319 -10.706 8.575 -0.328 1.00 25.24 H new ATOM 346 N PHE A 320 -2.544 2.187 -2.165 1.00 10.15 N ATOM 347 CA PHE A 320 -1.129 1.988 -2.461 1.00 34.24 C ATOM 348 C PHE A 320 -0.884 0.593 -3.029 1.00 72.32 C ATOM 349 O PHE A 320 -1.797 -0.231 -3.098 1.00 65.15 O ATOM 350 CB PHE A 320 -0.288 2.192 -1.198 1.00 74.55 C ATOM 351 CG PHE A 320 0.090 3.624 -0.955 1.00 64.25 C ATOM 352 CD1 PHE A 320 1.117 4.214 -1.676 1.00 0.32 C ATOM 353 CD2 PHE A 320 -0.579 4.381 -0.007 1.00 61.33 C ATOM 354 CE1 PHE A 320 1.469 5.532 -1.455 1.00 15.42 C ATOM 355 CE2 PHE A 320 -0.232 5.699 0.217 1.00 53.14 C ATOM 356 CZ PHE A 320 0.793 6.276 -0.507 1.00 31.20 C ATOM 0 H PHE A 320 -3.026 1.353 -1.829 1.00 10.15 H new ATOM 0 HA PHE A 320 -0.833 2.723 -3.209 1.00 34.24 H new ATOM 0 HB2 PHE A 320 -0.844 1.820 -0.337 1.00 74.55 H new ATOM 0 HB3 PHE A 320 0.619 1.593 -1.275 1.00 74.55 H new ATOM 0 HD1 PHE A 320 1.648 3.637 -2.419 1.00 0.32 H new ATOM 0 HD2 PHE A 320 -1.381 3.936 0.563 1.00 61.33 H new ATOM 0 HE1 PHE A 320 2.271 5.980 -2.022 1.00 15.42 H new ATOM 0 HE2 PHE A 320 -0.762 6.278 0.958 1.00 53.14 H new ATOM 0 HZ PHE A 320 1.065 7.306 -0.333 1.00 31.20 H new ATOM 366 N PHE A 321 0.355 0.335 -3.435 1.00 33.12 N ATOM 367 CA PHE A 321 0.721 -0.959 -3.999 1.00 51.23 C ATOM 368 C PHE A 321 1.325 -1.866 -2.932 1.00 14.14 C ATOM 369 O PHE A 321 2.318 -1.518 -2.293 1.00 44.22 O ATOM 370 CB PHE A 321 1.714 -0.775 -5.149 1.00 52.23 C ATOM 371 CG PHE A 321 2.045 -2.052 -5.864 1.00 62.44 C ATOM 372 CD1 PHE A 321 3.051 -2.883 -5.398 1.00 64.01 C ATOM 373 CD2 PHE A 321 1.350 -2.425 -7.004 1.00 1.11 C ATOM 374 CE1 PHE A 321 3.359 -4.059 -6.055 1.00 10.11 C ATOM 375 CE2 PHE A 321 1.653 -3.600 -7.666 1.00 1.21 C ATOM 376 CZ PHE A 321 2.658 -4.418 -7.189 1.00 73.35 C ATOM 0 H PHE A 321 1.122 1.005 -3.384 1.00 33.12 H new ATOM 0 HA PHE A 321 -0.185 -1.430 -4.381 1.00 51.23 H new ATOM 0 HB2 PHE A 321 1.301 -0.064 -5.864 1.00 52.23 H new ATOM 0 HB3 PHE A 321 2.633 -0.338 -4.759 1.00 52.23 H new ATOM 0 HD1 PHE A 321 3.601 -2.608 -4.510 1.00 64.01 H new ATOM 0 HD2 PHE A 321 0.562 -1.789 -7.380 1.00 1.11 H new ATOM 0 HE1 PHE A 321 4.147 -4.696 -5.682 1.00 10.11 H new ATOM 0 HE2 PHE A 321 1.105 -3.878 -8.554 1.00 1.21 H new ATOM 0 HZ PHE A 321 2.896 -5.338 -7.703 1.00 73.35 H new ATOM 386 N HIS A 322 0.716 -3.033 -2.742 1.00 41.25 N ATOM 387 CA HIS A 322 1.192 -3.992 -1.752 1.00 50.23 C ATOM 388 C HIS A 322 2.251 -4.913 -2.352 1.00 41.42 C ATOM 389 O HIS A 322 2.317 -5.115 -3.565 1.00 73.30 O ATOM 390 CB HIS A 322 0.027 -4.820 -1.211 1.00 71.33 C ATOM 391 CG HIS A 322 -0.673 -4.184 -0.050 1.00 43.14 C ATOM 392 ND1 HIS A 322 -0.436 -4.541 1.260 1.00 1.32 N ATOM 393 CD2 HIS A 322 -1.607 -3.205 -0.008 1.00 75.00 C ATOM 394 CE1 HIS A 322 -1.194 -3.812 2.059 1.00 74.04 C ATOM 395 NE2 HIS A 322 -1.915 -2.993 1.313 1.00 15.23 N ATOM 0 H HIS A 322 -0.108 -3.337 -3.261 1.00 41.25 H new ATOM 0 HA HIS A 322 1.643 -3.435 -0.931 1.00 50.23 H new ATOM 0 HB2 HIS A 322 -0.693 -4.985 -2.012 1.00 71.33 H new ATOM 0 HB3 HIS A 322 0.398 -5.799 -0.909 1.00 71.33 H new ATOM 0 HD1 HIS A 322 0.223 -5.257 1.565 1.00 1.32 H new ATOM 0 HD2 HIS A 322 -2.031 -2.687 -0.856 1.00 75.00 H new ATOM 0 HE1 HIS A 322 -1.220 -3.874 3.137 1.00 74.04 H new ATOM 404 N PRO A 323 3.100 -5.483 -1.485 1.00 53.11 N ATOM 405 CA PRO A 323 4.170 -6.391 -1.907 1.00 41.01 C ATOM 406 C PRO A 323 3.634 -7.726 -2.411 1.00 73.30 C ATOM 407 O PRO A 323 4.209 -8.336 -3.311 1.00 22.40 O ATOM 408 CB PRO A 323 4.989 -6.592 -0.629 1.00 25.43 C ATOM 409 CG PRO A 323 4.028 -6.338 0.480 1.00 3.15 C ATOM 410 CD PRO A 323 3.080 -5.287 -0.025 1.00 54.03 C ATOM 0 HA PRO A 323 4.745 -5.984 -2.739 1.00 41.01 H new ATOM 0 HB2 PRO A 323 5.398 -7.601 -0.575 1.00 25.43 H new ATOM 0 HB3 PRO A 323 5.833 -5.903 -0.587 1.00 25.43 H new ATOM 0 HG2 PRO A 323 3.493 -7.249 0.749 1.00 3.15 H new ATOM 0 HG3 PRO A 323 4.547 -5.997 1.376 1.00 3.15 H new ATOM 0 HD2 PRO A 323 2.079 -5.419 0.385 1.00 54.03 H new ATOM 0 HD3 PRO A 323 3.408 -4.285 0.250 1.00 54.03 H new ATOM 418 N GLU A 324 2.528 -8.174 -1.824 1.00 53.02 N ATOM 419 CA GLU A 324 1.913 -9.437 -2.215 1.00 65.44 C ATOM 420 C GLU A 324 0.634 -9.198 -3.012 1.00 1.51 C ATOM 421 O GLU A 324 0.238 -10.024 -3.833 1.00 62.30 O ATOM 422 CB GLU A 324 1.607 -10.284 -0.979 1.00 60.31 C ATOM 423 CG GLU A 324 2.817 -10.533 -0.095 1.00 61.10 C ATOM 424 CD GLU A 324 2.438 -10.911 1.323 1.00 35.12 C ATOM 425 OE1 GLU A 324 2.328 -12.123 1.605 1.00 60.32 O ATOM 426 OE2 GLU A 324 2.249 -9.996 2.151 1.00 32.12 O ATOM 0 H GLU A 324 2.040 -7.681 -1.076 1.00 53.02 H new ATOM 0 HA GLU A 324 2.619 -9.974 -2.849 1.00 65.44 H new ATOM 0 HB2 GLU A 324 0.835 -9.788 -0.391 1.00 60.31 H new ATOM 0 HB3 GLU A 324 1.198 -11.243 -1.298 1.00 60.31 H new ATOM 0 HG2 GLU A 324 3.422 -11.329 -0.530 1.00 61.10 H new ATOM 0 HG3 GLU A 324 3.437 -9.637 -0.074 1.00 61.10 H new ATOM 434 N ARG A 325 -0.007 -8.061 -2.762 1.00 52.32 N ATOM 435 CA ARG A 325 -1.242 -7.713 -3.454 1.00 1.43 C ATOM 436 C ARG A 325 -1.051 -6.467 -4.314 1.00 2.11 C ATOM 437 O ARG A 325 -0.137 -5.670 -4.101 1.00 41.12 O ATOM 438 CB ARG A 325 -2.368 -7.480 -2.444 1.00 55.11 C ATOM 439 CG ARG A 325 -3.034 -8.761 -1.968 1.00 25.33 C ATOM 440 CD ARG A 325 -3.903 -9.375 -3.054 1.00 1.21 C ATOM 441 NE ARG A 325 -4.700 -10.490 -2.551 1.00 75.34 N ATOM 442 CZ ARG A 325 -5.809 -10.337 -1.837 1.00 30.42 C ATOM 443 NH1 ARG A 325 -6.249 -9.122 -1.541 1.00 35.42 N ATOM 444 NH2 ARG A 325 -6.481 -11.401 -1.415 1.00 62.41 N ATOM 0 H ARG A 325 0.308 -7.366 -2.086 1.00 52.32 H new ATOM 0 HA ARG A 325 -1.512 -8.545 -4.105 1.00 1.43 H new ATOM 0 HB2 ARG A 325 -1.967 -6.947 -1.582 1.00 55.11 H new ATOM 0 HB3 ARG A 325 -3.122 -6.835 -2.895 1.00 55.11 H new ATOM 0 HG2 ARG A 325 -2.271 -9.477 -1.663 1.00 25.33 H new ATOM 0 HG3 ARG A 325 -3.643 -8.551 -1.089 1.00 25.33 H new ATOM 0 HD2 ARG A 325 -4.565 -8.612 -3.463 1.00 1.21 H new ATOM 0 HD3 ARG A 325 -3.271 -9.721 -3.872 1.00 1.21 H new ATOM 0 HE ARG A 325 -4.388 -11.438 -2.759 1.00 75.34 H new ATOM 0 HH11 ARG A 325 -5.735 -8.301 -1.862 1.00 35.42 H new ATOM 0 HH12 ARG A 325 -7.101 -9.008 -0.992 1.00 35.42 H new ATOM 0 HH21 ARG A 325 -6.146 -12.338 -1.639 1.00 62.41 H new ATOM 0 HH22 ARG A 325 -7.333 -11.282 -0.867 1.00 62.41 H new ATOM 458 N PRO A 326 -1.932 -6.295 -5.311 1.00 31.33 N ATOM 459 CA PRO A 326 -1.881 -5.149 -6.223 1.00 62.14 C ATOM 460 C PRO A 326 -2.256 -3.842 -5.534 1.00 70.01 C ATOM 461 O PRO A 326 -2.392 -3.790 -4.311 1.00 44.44 O ATOM 462 CB PRO A 326 -2.914 -5.504 -7.296 1.00 70.12 C ATOM 463 CG PRO A 326 -3.865 -6.428 -6.616 1.00 11.51 C ATOM 464 CD PRO A 326 -3.047 -7.205 -5.622 1.00 64.21 C ATOM 0 HA PRO A 326 -0.877 -4.985 -6.615 1.00 62.14 H new ATOM 0 HB2 PRO A 326 -3.423 -4.614 -7.665 1.00 70.12 H new ATOM 0 HB3 PRO A 326 -2.444 -5.982 -8.155 1.00 70.12 H new ATOM 0 HG2 PRO A 326 -4.660 -5.873 -6.118 1.00 11.51 H new ATOM 0 HG3 PRO A 326 -4.343 -7.094 -7.334 1.00 11.51 H new ATOM 0 HD2 PRO A 326 -3.625 -7.451 -4.731 1.00 64.21 H new ATOM 0 HD3 PRO A 326 -2.692 -8.146 -6.042 1.00 64.21 H new ATOM 472 N SER A 327 -2.423 -2.788 -6.326 1.00 3.32 N ATOM 473 CA SER A 327 -2.779 -1.478 -5.791 1.00 30.41 C ATOM 474 C SER A 327 -4.175 -1.067 -6.248 1.00 32.21 C ATOM 475 O SER A 327 -4.496 -1.224 -7.425 1.00 13.43 O ATOM 476 CB SER A 327 -1.756 -0.428 -6.231 1.00 72.40 C ATOM 477 OG SER A 327 -2.025 0.026 -7.546 1.00 34.20 O ATOM 0 H SER A 327 -2.318 -2.815 -7.340 1.00 3.32 H new ATOM 0 HA SER A 327 -2.776 -1.544 -4.703 1.00 30.41 H new ATOM 0 HB2 SER A 327 -1.776 0.415 -5.541 1.00 72.40 H new ATOM 0 HB3 SER A 327 -0.753 -0.852 -6.187 1.00 72.40 H new ATOM 0 HG SER A 327 -1.359 0.697 -7.803 1.00 34.20 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.677 -1.345 2.609 1.00 51.51 ZN