USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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 180:sc= 0 USER MOD Single : A 301 HIS : no HD1:sc= -0.115 X(o=-0.11,f=-0.0087) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.32 K(o=-2.3,f=-4.1!) 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=3.98e-05 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ -129:sc= 0.378 (180deg=-0.296) USER MOD Single : A 322 HIS : no HE2:sc= -3 X(o=-3,f=-3.2!) USER MOD Single : A 327 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 10.754 12.287 -2.741 1.00 61.24 N ATOM 2 CA SER A 299 9.628 11.561 -2.165 1.00 24.51 C ATOM 3 C SER A 299 9.088 10.527 -3.148 1.00 4.11 C ATOM 4 O SER A 299 9.426 10.544 -4.331 1.00 24.30 O ATOM 5 CB SER A 299 8.517 12.533 -1.767 1.00 43.03 C ATOM 6 OG SER A 299 7.670 11.965 -0.784 1.00 5.15 O ATOM 0 HA SER A 299 9.981 11.040 -1.275 1.00 24.51 H new ATOM 0 HB2 SER A 299 8.956 13.455 -1.385 1.00 43.03 H new ATOM 0 HB3 SER A 299 7.931 12.800 -2.646 1.00 43.03 H new ATOM 0 HG SER A 299 6.969 12.607 -0.546 1.00 5.15 H new ATOM 12 N GLU A 300 8.246 9.627 -2.649 1.00 4.44 N ATOM 13 CA GLU A 300 7.660 8.586 -3.482 1.00 70.32 C ATOM 14 C GLU A 300 6.139 8.576 -3.352 1.00 21.52 C ATOM 15 O GLU A 300 5.584 7.929 -2.463 1.00 65.11 O ATOM 16 CB GLU A 300 8.223 7.216 -3.098 1.00 23.42 C ATOM 17 CG GLU A 300 9.646 6.986 -3.580 1.00 14.21 C ATOM 18 CD GLU A 300 10.676 7.684 -2.712 1.00 30.43 C ATOM 19 OE1 GLU A 300 10.474 7.737 -1.481 1.00 44.20 O ATOM 20 OE2 GLU A 300 11.682 8.176 -3.264 1.00 62.11 O ATOM 0 H GLU A 300 7.955 9.599 -1.672 1.00 4.44 H new ATOM 0 HA GLU A 300 7.918 8.800 -4.519 1.00 70.32 H new ATOM 0 HB2 GLU A 300 8.194 7.112 -2.013 1.00 23.42 H new ATOM 0 HB3 GLU A 300 7.579 6.439 -3.510 1.00 23.42 H new ATOM 0 HG2 GLU A 300 9.853 5.916 -3.593 1.00 14.21 H new ATOM 0 HG3 GLU A 300 9.740 7.342 -4.606 1.00 14.21 H new ATOM 28 N HIS A 301 5.471 9.300 -4.245 1.00 33.05 N ATOM 29 CA HIS A 301 4.014 9.375 -4.230 1.00 12.41 C ATOM 30 C HIS A 301 3.397 8.061 -4.698 1.00 41.35 C ATOM 31 O HIS A 301 2.530 7.497 -4.030 1.00 3.03 O ATOM 32 CB HIS A 301 3.532 10.523 -5.118 1.00 5.35 C ATOM 33 CG HIS A 301 3.858 11.880 -4.572 1.00 21.53 C ATOM 34 ND1 HIS A 301 2.906 12.857 -4.369 1.00 22.31 N ATOM 35 CD2 HIS A 301 5.037 12.418 -4.184 1.00 44.11 C ATOM 36 CE1 HIS A 301 3.488 13.938 -3.881 1.00 55.42 C ATOM 37 NE2 HIS A 301 4.780 13.699 -3.760 1.00 11.24 N ATOM 0 H HIS A 301 5.914 9.842 -4.987 1.00 33.05 H new ATOM 0 HA HIS A 301 3.695 9.560 -3.204 1.00 12.41 H new ATOM 0 HB2 HIS A 301 3.981 10.420 -6.106 1.00 5.35 H new ATOM 0 HB3 HIS A 301 2.453 10.442 -5.248 1.00 5.35 H new ATOM 0 HD2 HIS A 301 6.001 11.931 -4.204 1.00 44.11 H new ATOM 0 HE1 HIS A 301 2.990 14.861 -3.624 1.00 55.42 H new ATOM 0 HE2 HIS A 301 5.475 14.358 -3.409 1.00 11.24 H new ATOM 46 N ARG A 302 3.848 7.579 -5.852 1.00 64.32 N ATOM 47 CA ARG A 302 3.339 6.333 -6.411 1.00 73.21 C ATOM 48 C ARG A 302 4.483 5.447 -6.897 1.00 43.42 C ATOM 49 O ARG A 302 4.303 4.611 -7.782 1.00 55.23 O ATOM 50 CB ARG A 302 2.378 6.621 -7.565 1.00 60.03 C ATOM 51 CG ARG A 302 3.034 7.325 -8.742 1.00 51.04 C ATOM 52 CD ARG A 302 2.352 6.970 -10.055 1.00 35.04 C ATOM 53 NE ARG A 302 0.955 7.394 -10.077 1.00 53.03 N ATOM 54 CZ ARG A 302 0.066 6.951 -10.960 1.00 25.45 C ATOM 55 NH1 ARG A 302 0.428 6.073 -11.886 1.00 44.21 N ATOM 56 NH2 ARG A 302 -1.187 7.384 -10.917 1.00 20.42 N ATOM 0 H ARG A 302 4.565 8.033 -6.418 1.00 64.32 H new ATOM 0 HA ARG A 302 2.802 5.804 -5.623 1.00 73.21 H new ATOM 0 HB2 ARG A 302 1.945 5.682 -7.909 1.00 60.03 H new ATOM 0 HB3 ARG A 302 1.556 7.235 -7.197 1.00 60.03 H new ATOM 0 HG2 ARG A 302 2.994 8.404 -8.590 1.00 51.04 H new ATOM 0 HG3 ARG A 302 4.087 7.049 -8.792 1.00 51.04 H new ATOM 0 HD2 ARG A 302 2.887 7.440 -10.880 1.00 35.04 H new ATOM 0 HD3 ARG A 302 2.407 5.893 -10.212 1.00 35.04 H new ATOM 0 HE ARG A 302 0.644 8.067 -9.376 1.00 53.03 H new ATOM 0 HH11 ARG A 302 1.390 5.737 -11.921 1.00 44.21 H new ATOM 0 HH12 ARG A 302 -0.256 5.734 -12.563 1.00 44.21 H new ATOM 0 HH21 ARG A 302 -1.470 8.058 -10.205 1.00 20.42 H new ATOM 0 HH22 ARG A 302 -1.868 7.043 -11.595 1.00 20.42 H new ATOM 70 N LYS A 303 5.661 5.637 -6.311 1.00 51.44 N ATOM 71 CA LYS A 303 6.835 4.856 -6.683 1.00 42.45 C ATOM 72 C LYS A 303 7.092 3.745 -5.671 1.00 13.02 C ATOM 73 O LYS A 303 7.505 2.645 -6.037 1.00 22.44 O ATOM 74 CB LYS A 303 8.065 5.763 -6.784 1.00 74.31 C ATOM 75 CG LYS A 303 7.897 6.906 -7.771 1.00 3.45 C ATOM 76 CD LYS A 303 9.199 7.218 -8.489 1.00 24.44 C ATOM 77 CE LYS A 303 9.101 8.508 -9.287 1.00 14.33 C ATOM 78 NZ LYS A 303 8.251 8.347 -10.500 1.00 1.14 N ATOM 0 H LYS A 303 5.828 6.325 -5.577 1.00 51.44 H new ATOM 0 HA LYS A 303 6.645 4.401 -7.655 1.00 42.45 H new ATOM 0 HB2 LYS A 303 8.285 6.174 -5.799 1.00 74.31 H new ATOM 0 HB3 LYS A 303 8.926 5.163 -7.079 1.00 74.31 H new ATOM 0 HG2 LYS A 303 7.130 6.647 -8.502 1.00 3.45 H new ATOM 0 HG3 LYS A 303 7.549 7.795 -7.244 1.00 3.45 H new ATOM 0 HD2 LYS A 303 10.006 7.300 -7.761 1.00 24.44 H new ATOM 0 HD3 LYS A 303 9.454 6.395 -9.156 1.00 24.44 H new ATOM 0 HE2 LYS A 303 8.688 9.295 -8.656 1.00 14.33 H new ATOM 0 HE3 LYS A 303 10.100 8.828 -9.583 1.00 14.33 H new ATOM 0 HZ1 LYS A 303 8.209 9.249 -11.017 1.00 1.14 H new ATOM 0 HZ2 LYS A 303 8.659 7.614 -11.115 1.00 1.14 H new ATOM 0 HZ3 LYS A 303 7.291 8.066 -10.216 1.00 1.14 H new ATOM 92 N GLN A 304 6.843 4.040 -4.400 1.00 15.04 N ATOM 93 CA GLN A 304 7.046 3.064 -3.336 1.00 21.55 C ATOM 94 C GLN A 304 5.756 2.309 -3.033 1.00 40.14 C ATOM 95 O GLN A 304 4.656 2.753 -3.366 1.00 63.12 O ATOM 96 CB GLN A 304 7.555 3.756 -2.069 1.00 54.42 C ATOM 97 CG GLN A 304 9.029 3.515 -1.794 1.00 43.22 C ATOM 98 CD GLN A 304 9.723 4.735 -1.222 1.00 24.24 C ATOM 99 OE1 GLN A 304 10.821 5.096 -1.646 1.00 51.23 O ATOM 100 NE2 GLN A 304 9.085 5.378 -0.251 1.00 0.00 N ATOM 0 H GLN A 304 6.501 4.946 -4.082 1.00 15.04 H new ATOM 0 HA GLN A 304 7.793 2.347 -3.676 1.00 21.55 H new ATOM 0 HB2 GLN A 304 7.381 4.828 -2.156 1.00 54.42 H new ATOM 0 HB3 GLN A 304 6.973 3.407 -1.216 1.00 54.42 H new ATOM 0 HG2 GLN A 304 9.133 2.683 -1.098 1.00 43.22 H new ATOM 0 HG3 GLN A 304 9.524 3.221 -2.719 1.00 43.22 H new ATOM 0 HE21 GLN A 304 8.176 5.044 0.070 1.00 0.00 H new ATOM 0 HE22 GLN A 304 9.504 6.206 0.174 1.00 0.00 H new ATOM 109 N PRO A 305 5.890 1.141 -2.389 1.00 35.12 N ATOM 110 CA PRO A 305 4.743 0.300 -2.028 1.00 4.12 C ATOM 111 C PRO A 305 3.893 0.923 -0.927 1.00 14.32 C ATOM 112 O PRO A 305 4.090 2.080 -0.552 1.00 64.23 O ATOM 113 CB PRO A 305 5.395 -0.993 -1.533 1.00 33.40 C ATOM 114 CG PRO A 305 6.749 -0.582 -1.066 1.00 13.40 C ATOM 115 CD PRO A 305 7.169 0.550 -1.961 1.00 54.32 C ATOM 0 HA PRO A 305 4.062 0.156 -2.867 1.00 4.12 H new ATOM 0 HB2 PRO A 305 4.818 -1.443 -0.725 1.00 33.40 H new ATOM 0 HB3 PRO A 305 5.459 -1.734 -2.330 1.00 33.40 H new ATOM 0 HG2 PRO A 305 6.723 -0.266 -0.023 1.00 13.40 H new ATOM 0 HG3 PRO A 305 7.453 -1.412 -1.130 1.00 13.40 H new ATOM 0 HD2 PRO A 305 7.788 1.273 -1.430 1.00 54.32 H new ATOM 0 HD3 PRO A 305 7.752 0.195 -2.811 1.00 54.32 H new ATOM 123 N CYS A 306 2.943 0.150 -0.410 1.00 23.20 N ATOM 124 CA CYS A 306 2.061 0.624 0.649 1.00 13.12 C ATOM 125 C CYS A 306 2.866 1.204 1.808 1.00 14.42 C ATOM 126 O CYS A 306 4.042 0.897 1.995 1.00 65.45 O ATOM 127 CB CYS A 306 1.172 -0.516 1.151 1.00 62.13 C ATOM 128 SG CYS A 306 -0.597 -0.303 0.770 1.00 63.04 S ATOM 0 H CYS A 306 2.765 -0.809 -0.708 1.00 23.20 H new ATOM 0 HA CYS A 306 1.431 1.412 0.237 1.00 13.12 H new ATOM 0 HB2 CYS A 306 1.517 -1.452 0.712 1.00 62.13 H new ATOM 0 HB3 CYS A 306 1.292 -0.607 2.231 1.00 62.13 H new ATOM 133 N PRO A 307 2.216 2.065 2.607 1.00 72.14 N ATOM 134 CA PRO A 307 2.851 2.705 3.762 1.00 4.24 C ATOM 135 C PRO A 307 3.134 1.718 4.890 1.00 54.32 C ATOM 136 O PRO A 307 4.120 1.854 5.614 1.00 15.53 O ATOM 137 CB PRO A 307 1.816 3.743 4.206 1.00 64.42 C ATOM 138 CG PRO A 307 0.512 3.207 3.724 1.00 23.32 C ATOM 139 CD PRO A 307 0.812 2.477 2.444 1.00 25.12 C ATOM 0 HA PRO A 307 3.821 3.132 3.509 1.00 4.24 H new ATOM 0 HB2 PRO A 307 1.818 3.866 5.289 1.00 64.42 H new ATOM 0 HB3 PRO A 307 2.026 4.721 3.774 1.00 64.42 H new ATOM 0 HG2 PRO A 307 0.069 2.537 4.461 1.00 23.32 H new ATOM 0 HG3 PRO A 307 -0.203 4.013 3.556 1.00 23.32 H new ATOM 0 HD2 PRO A 307 0.155 1.618 2.308 1.00 25.12 H new ATOM 0 HD3 PRO A 307 0.680 3.121 1.574 1.00 25.12 H new ATOM 147 N TYR A 308 2.262 0.726 5.033 1.00 0.11 N ATOM 148 CA TYR A 308 2.417 -0.282 6.075 1.00 31.22 C ATOM 149 C TYR A 308 2.556 -1.675 5.468 1.00 23.31 C ATOM 150 O TYR A 308 3.355 -2.488 5.929 1.00 24.31 O ATOM 151 CB TYR A 308 1.221 -0.248 7.029 1.00 4.44 C ATOM 152 CG TYR A 308 1.235 0.933 7.974 1.00 23.30 C ATOM 153 CD1 TYR A 308 2.290 1.130 8.856 1.00 42.03 C ATOM 154 CD2 TYR A 308 0.193 1.852 7.983 1.00 70.14 C ATOM 155 CE1 TYR A 308 2.306 2.206 9.721 1.00 10.11 C ATOM 156 CE2 TYR A 308 0.201 2.932 8.844 1.00 1.51 C ATOM 157 CZ TYR A 308 1.259 3.106 9.711 1.00 23.53 C ATOM 158 OH TYR A 308 1.272 4.179 10.571 1.00 44.53 O ATOM 0 H TYR A 308 1.441 0.598 4.441 1.00 0.11 H new ATOM 0 HA TYR A 308 3.326 -0.055 6.633 1.00 31.22 H new ATOM 0 HB2 TYR A 308 0.301 -0.225 6.445 1.00 4.44 H new ATOM 0 HB3 TYR A 308 1.205 -1.169 7.612 1.00 4.44 H new ATOM 0 HD1 TYR A 308 3.112 0.429 8.865 1.00 42.03 H new ATOM 0 HD2 TYR A 308 -0.637 1.720 7.305 1.00 70.14 H new ATOM 0 HE1 TYR A 308 3.133 2.343 10.402 1.00 10.11 H new ATOM 0 HE2 TYR A 308 -0.617 3.637 8.838 1.00 1.51 H new ATOM 0 HH TYR A 308 0.463 4.716 10.436 1.00 44.53 H new ATOM 168 N GLY A 309 1.772 -1.942 4.428 1.00 41.14 N ATOM 169 CA GLY A 309 1.824 -3.236 3.773 1.00 72.22 C ATOM 170 C GLY A 309 1.330 -4.357 4.665 1.00 24.10 C ATOM 171 O GLY A 309 0.140 -4.445 4.965 1.00 13.55 O ATOM 0 H GLY A 309 1.102 -1.285 4.027 1.00 41.14 H new ATOM 0 HA2 GLY A 309 1.221 -3.205 2.866 1.00 72.22 H new ATOM 0 HA3 GLY A 309 2.849 -3.444 3.467 1.00 72.22 H new ATOM 175 N LYS A 310 2.248 -5.220 5.090 1.00 4.43 N ATOM 176 CA LYS A 310 1.902 -6.342 5.954 1.00 72.24 C ATOM 177 C LYS A 310 1.168 -5.863 7.203 1.00 61.05 C ATOM 178 O LYS A 310 0.334 -6.577 7.758 1.00 53.22 O ATOM 179 CB LYS A 310 3.162 -7.112 6.354 1.00 61.31 C ATOM 180 CG LYS A 310 4.302 -6.218 6.810 1.00 42.21 C ATOM 181 CD LYS A 310 5.416 -7.022 7.459 1.00 31.01 C ATOM 182 CE LYS A 310 6.593 -6.138 7.840 1.00 15.34 C ATOM 183 NZ LYS A 310 7.504 -6.812 8.805 1.00 21.42 N ATOM 0 H LYS A 310 3.238 -5.163 4.849 1.00 4.43 H new ATOM 0 HA LYS A 310 1.240 -7.005 5.397 1.00 72.24 H new ATOM 0 HB2 LYS A 310 2.914 -7.807 7.156 1.00 61.31 H new ATOM 0 HB3 LYS A 310 3.497 -7.710 5.506 1.00 61.31 H new ATOM 0 HG2 LYS A 310 4.699 -5.669 5.956 1.00 42.21 H new ATOM 0 HG3 LYS A 310 3.926 -5.479 7.518 1.00 42.21 H new ATOM 0 HD2 LYS A 310 5.034 -7.523 8.348 1.00 31.01 H new ATOM 0 HD3 LYS A 310 5.751 -7.800 6.773 1.00 31.01 H new ATOM 0 HE2 LYS A 310 7.150 -5.868 6.943 1.00 15.34 H new ATOM 0 HE3 LYS A 310 6.224 -5.210 8.277 1.00 15.34 H new ATOM 0 HZ1 LYS A 310 8.293 -6.176 9.039 1.00 21.42 H new ATOM 0 HZ2 LYS A 310 6.979 -7.047 9.672 1.00 21.42 H new ATOM 0 HZ3 LYS A 310 7.877 -7.684 8.379 1.00 21.42 H new ATOM 197 N LYS A 311 1.483 -4.648 7.637 1.00 5.25 N ATOM 198 CA LYS A 311 0.853 -4.070 8.818 1.00 15.52 C ATOM 199 C LYS A 311 -0.437 -3.345 8.448 1.00 63.14 C ATOM 200 O LYS A 311 -1.341 -3.204 9.271 1.00 41.10 O ATOM 201 CB LYS A 311 1.813 -3.101 9.513 1.00 64.31 C ATOM 202 CG LYS A 311 2.934 -3.794 10.269 1.00 41.00 C ATOM 203 CD LYS A 311 4.086 -2.845 10.551 1.00 3.33 C ATOM 204 CE LYS A 311 5.015 -3.397 11.621 1.00 63.31 C ATOM 205 NZ LYS A 311 6.349 -2.736 11.594 1.00 65.13 N ATOM 0 H LYS A 311 2.171 -4.044 7.188 1.00 5.25 H new ATOM 0 HA LYS A 311 0.609 -4.883 9.502 1.00 15.52 H new ATOM 0 HB2 LYS A 311 2.247 -2.435 8.767 1.00 64.31 H new ATOM 0 HB3 LYS A 311 1.248 -2.478 10.207 1.00 64.31 H new ATOM 0 HG2 LYS A 311 2.550 -4.190 11.209 1.00 41.00 H new ATOM 0 HG3 LYS A 311 3.295 -4.643 9.689 1.00 41.00 H new ATOM 0 HD2 LYS A 311 4.649 -2.672 9.634 1.00 3.33 H new ATOM 0 HD3 LYS A 311 3.693 -1.880 10.871 1.00 3.33 H new ATOM 0 HE2 LYS A 311 4.561 -3.258 12.602 1.00 63.31 H new ATOM 0 HE3 LYS A 311 5.139 -4.470 11.476 1.00 63.31 H new ATOM 0 HZ1 LYS A 311 6.952 -3.141 12.338 1.00 65.13 H new ATOM 0 HZ2 LYS A 311 6.794 -2.889 10.667 1.00 65.13 H new ATOM 0 HZ3 LYS A 311 6.234 -1.715 11.758 1.00 65.13 H new ATOM 219 N CYS A 312 -0.515 -2.887 7.202 1.00 34.41 N ATOM 220 CA CYS A 312 -1.695 -2.178 6.721 1.00 4.00 C ATOM 221 C CYS A 312 -2.963 -2.975 7.006 1.00 75.40 C ATOM 222 O CYS A 312 -3.021 -4.181 6.761 1.00 51.12 O ATOM 223 CB CYS A 312 -1.575 -1.908 5.220 1.00 50.23 C ATOM 224 SG CYS A 312 -2.715 -0.628 4.602 1.00 74.44 S ATOM 0 H CYS A 312 0.225 -2.994 6.508 1.00 34.41 H new ATOM 0 HA CYS A 312 -1.759 -1.228 7.251 1.00 4.00 H new ATOM 0 HB2 CYS A 312 -0.552 -1.607 4.996 1.00 50.23 H new ATOM 0 HB3 CYS A 312 -1.760 -2.836 4.679 1.00 50.23 H new ATOM 229 N THR A 313 -3.980 -2.294 7.525 1.00 33.41 N ATOM 230 CA THR A 313 -5.249 -2.938 7.844 1.00 4.32 C ATOM 231 C THR A 313 -6.273 -2.713 6.739 1.00 72.43 C ATOM 232 O THR A 313 -7.221 -3.485 6.592 1.00 71.14 O ATOM 233 CB THR A 313 -5.823 -2.417 9.175 1.00 32.41 C ATOM 234 OG1 THR A 313 -5.749 -0.988 9.216 1.00 2.12 O ATOM 235 CG2 THR A 313 -5.065 -3.004 10.358 1.00 14.12 C ATOM 0 H THR A 313 -3.950 -1.296 7.734 1.00 33.41 H new ATOM 0 HA THR A 313 -5.048 -4.005 7.936 1.00 4.32 H new ATOM 0 HB THR A 313 -6.866 -2.727 9.241 1.00 32.41 H new ATOM 0 HG1 THR A 313 -6.118 -0.666 10.065 1.00 2.12 H new ATOM 0 HG21 THR A 313 -5.488 -2.622 11.287 1.00 14.12 H new ATOM 0 HG22 THR A 313 -5.149 -4.091 10.341 1.00 14.12 H new ATOM 0 HG23 THR A 313 -4.015 -2.720 10.294 1.00 14.12 H new ATOM 243 N TYR A 314 -6.077 -1.652 5.964 1.00 40.21 N ATOM 244 CA TYR A 314 -6.986 -1.325 4.872 1.00 44.33 C ATOM 245 C TYR A 314 -7.144 -2.507 3.922 1.00 63.55 C ATOM 246 O TYR A 314 -8.252 -2.983 3.682 1.00 75.42 O ATOM 247 CB TYR A 314 -6.476 -0.104 4.105 1.00 11.41 C ATOM 248 CG TYR A 314 -6.329 1.133 4.964 1.00 60.33 C ATOM 249 CD1 TYR A 314 -7.340 1.524 5.832 1.00 24.33 C ATOM 250 CD2 TYR A 314 -5.178 1.909 4.905 1.00 32.30 C ATOM 251 CE1 TYR A 314 -7.209 2.653 6.618 1.00 73.10 C ATOM 252 CE2 TYR A 314 -5.039 3.039 5.689 1.00 44.13 C ATOM 253 CZ TYR A 314 -6.057 3.407 6.543 1.00 72.41 C ATOM 254 OH TYR A 314 -5.923 4.531 7.324 1.00 3.53 O ATOM 0 H TYR A 314 -5.297 -1.004 6.072 1.00 40.21 H new ATOM 0 HA TYR A 314 -7.961 -1.095 5.301 1.00 44.33 H new ATOM 0 HB2 TYR A 314 -5.511 -0.343 3.659 1.00 11.41 H new ATOM 0 HB3 TYR A 314 -7.161 0.112 3.286 1.00 11.41 H new ATOM 0 HD1 TYR A 314 -8.244 0.936 5.894 1.00 24.33 H new ATOM 0 HD2 TYR A 314 -4.379 1.625 4.236 1.00 32.30 H new ATOM 0 HE1 TYR A 314 -8.005 2.943 7.288 1.00 73.10 H new ATOM 0 HE2 TYR A 314 -4.137 3.631 5.633 1.00 44.13 H new ATOM 0 HH TYR A 314 -5.053 4.947 7.152 1.00 3.53 H new ATOM 264 N GLY A 315 -6.023 -2.977 3.380 1.00 34.54 N ATOM 265 CA GLY A 315 -6.057 -4.100 2.462 1.00 11.12 C ATOM 266 C GLY A 315 -6.474 -3.693 1.063 1.00 0.04 C ATOM 267 O GLY A 315 -5.644 -3.624 0.156 1.00 12.30 O ATOM 0 H GLY A 315 -5.093 -2.599 3.561 1.00 34.54 H new ATOM 0 HA2 GLY A 315 -5.071 -4.564 2.423 1.00 11.12 H new ATOM 0 HA3 GLY A 315 -6.749 -4.853 2.839 1.00 11.12 H new ATOM 271 N ILE A 316 -7.763 -3.424 0.887 1.00 35.45 N ATOM 272 CA ILE A 316 -8.289 -3.022 -0.411 1.00 75.53 C ATOM 273 C ILE A 316 -8.423 -1.506 -0.505 1.00 71.33 C ATOM 274 O ILE A 316 -8.292 -0.925 -1.583 1.00 12.43 O ATOM 275 CB ILE A 316 -9.661 -3.665 -0.688 1.00 23.44 C ATOM 276 CG1 ILE A 316 -9.578 -5.185 -0.526 1.00 20.12 C ATOM 277 CG2 ILE A 316 -10.145 -3.302 -2.084 1.00 23.05 C ATOM 278 CD1 ILE A 316 -10.903 -5.887 -0.723 1.00 30.24 C ATOM 0 H ILE A 316 -8.463 -3.477 1.627 1.00 35.45 H new ATOM 0 HA ILE A 316 -7.577 -3.369 -1.160 1.00 75.53 H new ATOM 0 HB ILE A 316 -10.379 -3.279 0.036 1.00 23.44 H new ATOM 0 HG12 ILE A 316 -8.857 -5.580 -1.242 1.00 20.12 H new ATOM 0 HG13 ILE A 316 -9.198 -5.416 0.469 1.00 20.12 H new ATOM 0 HG21 ILE A 316 -11.116 -3.764 -2.264 1.00 23.05 H new ATOM 0 HG22 ILE A 316 -10.238 -2.219 -2.167 1.00 23.05 H new ATOM 0 HG23 ILE A 316 -9.429 -3.662 -2.823 1.00 23.05 H new ATOM 0 HD11 ILE A 316 -10.769 -6.961 -0.593 1.00 30.24 H new ATOM 0 HD12 ILE A 316 -11.622 -5.520 0.010 1.00 30.24 H new ATOM 0 HD13 ILE A 316 -11.275 -5.687 -1.728 1.00 30.24 H new ATOM 290 N LYS A 317 -8.684 -0.870 0.631 1.00 31.14 N ATOM 291 CA LYS A 317 -8.833 0.580 0.680 1.00 31.03 C ATOM 292 C LYS A 317 -7.531 1.246 1.114 1.00 54.15 C ATOM 293 O LYS A 317 -7.538 2.355 1.651 1.00 61.43 O ATOM 294 CB LYS A 317 -9.961 0.966 1.641 1.00 64.52 C ATOM 295 CG LYS A 317 -9.720 0.515 3.072 1.00 50.24 C ATOM 296 CD LYS A 317 -10.957 0.709 3.932 1.00 35.34 C ATOM 297 CE LYS A 317 -11.308 2.182 4.081 1.00 71.53 C ATOM 298 NZ LYS A 317 -10.221 2.946 4.753 1.00 70.44 N ATOM 0 H LYS A 317 -8.797 -1.336 1.531 1.00 31.14 H new ATOM 0 HA LYS A 317 -9.083 0.929 -0.322 1.00 31.03 H new ATOM 0 HB2 LYS A 317 -10.086 2.049 1.626 1.00 64.52 H new ATOM 0 HB3 LYS A 317 -10.895 0.533 1.284 1.00 64.52 H new ATOM 0 HG2 LYS A 317 -9.431 -0.536 3.080 1.00 50.24 H new ATOM 0 HG3 LYS A 317 -8.888 1.077 3.497 1.00 50.24 H new ATOM 0 HD2 LYS A 317 -11.798 0.177 3.487 1.00 35.34 H new ATOM 0 HD3 LYS A 317 -10.789 0.273 4.917 1.00 35.34 H new ATOM 0 HE2 LYS A 317 -11.499 2.611 3.097 1.00 71.53 H new ATOM 0 HE3 LYS A 317 -12.229 2.280 4.656 1.00 71.53 H new ATOM 0 HZ1 LYS A 317 -10.619 3.496 5.540 1.00 70.44 H new ATOM 0 HZ2 LYS A 317 -9.507 2.284 5.119 1.00 70.44 H new ATOM 0 HZ3 LYS A 317 -9.777 3.592 4.069 1.00 70.44 H new ATOM 312 N CYS A 318 -6.416 0.565 0.876 1.00 44.10 N ATOM 313 CA CYS A 318 -5.105 1.092 1.240 1.00 35.31 C ATOM 314 C CYS A 318 -4.706 2.241 0.320 1.00 72.35 C ATOM 315 O CYS A 318 -3.914 3.105 0.697 1.00 45.00 O ATOM 316 CB CYS A 318 -4.053 -0.016 1.178 1.00 61.34 C ATOM 317 SG CYS A 318 -2.345 0.566 1.425 1.00 30.23 S ATOM 0 H CYS A 318 -6.393 -0.353 0.433 1.00 44.10 H new ATOM 0 HA CYS A 318 -5.163 1.472 2.260 1.00 35.31 H new ATOM 0 HB2 CYS A 318 -4.284 -0.764 1.936 1.00 61.34 H new ATOM 0 HB3 CYS A 318 -4.120 -0.512 0.210 1.00 61.34 H new ATOM 322 N ARG A 319 -5.259 2.244 -0.889 1.00 31.50 N ATOM 323 CA ARG A 319 -4.960 3.286 -1.863 1.00 71.14 C ATOM 324 C ARG A 319 -3.486 3.256 -2.255 1.00 2.31 C ATOM 325 O ARG A 319 -2.905 4.285 -2.603 1.00 24.33 O ATOM 326 CB ARG A 319 -5.322 4.661 -1.299 1.00 64.43 C ATOM 327 CG ARG A 319 -6.700 4.714 -0.662 1.00 74.34 C ATOM 328 CD ARG A 319 -7.072 6.131 -0.254 1.00 44.24 C ATOM 329 NE ARG A 319 -6.212 6.636 0.814 1.00 74.23 N ATOM 330 CZ ARG A 319 -6.458 7.754 1.487 1.00 31.21 C ATOM 331 NH1 ARG A 319 -7.532 8.480 1.206 1.00 22.55 N ATOM 332 NH2 ARG A 319 -5.629 8.149 2.446 1.00 33.31 N ATOM 0 H ARG A 319 -5.916 1.536 -1.217 1.00 31.50 H new ATOM 0 HA ARG A 319 -5.559 3.098 -2.754 1.00 71.14 H new ATOM 0 HB2 ARG A 319 -4.577 4.948 -0.557 1.00 64.43 H new ATOM 0 HB3 ARG A 319 -5.273 5.398 -2.101 1.00 64.43 H new ATOM 0 HG2 ARG A 319 -7.441 4.330 -1.363 1.00 74.34 H new ATOM 0 HG3 ARG A 319 -6.723 4.065 0.213 1.00 74.34 H new ATOM 0 HD2 ARG A 319 -6.999 6.789 -1.120 1.00 44.24 H new ATOM 0 HD3 ARG A 319 -8.111 6.153 0.076 1.00 44.24 H new ATOM 0 HE ARG A 319 -5.378 6.101 1.056 1.00 74.23 H new ATOM 0 HH11 ARG A 319 -8.172 8.180 0.471 1.00 22.55 H new ATOM 0 HH12 ARG A 319 -7.718 9.338 1.725 1.00 22.55 H new ATOM 0 HH21 ARG A 319 -4.802 7.594 2.666 1.00 33.31 H new ATOM 0 HH22 ARG A 319 -5.819 9.008 2.962 1.00 33.31 H new ATOM 346 N PHE A 320 -2.886 2.072 -2.195 1.00 2.31 N ATOM 347 CA PHE A 320 -1.479 1.909 -2.541 1.00 52.43 C ATOM 348 C PHE A 320 -1.208 0.502 -3.066 1.00 30.32 C ATOM 349 O PHE A 320 -2.071 -0.373 -3.003 1.00 34.23 O ATOM 350 CB PHE A 320 -0.596 2.191 -1.323 1.00 61.45 C ATOM 351 CG PHE A 320 -0.168 3.626 -1.213 1.00 44.11 C ATOM 352 CD1 PHE A 320 0.851 4.122 -2.010 1.00 24.04 C ATOM 353 CD2 PHE A 320 -0.785 4.479 -0.312 1.00 64.21 C ATOM 354 CE1 PHE A 320 1.248 5.442 -1.909 1.00 51.01 C ATOM 355 CE2 PHE A 320 -0.392 5.800 -0.208 1.00 21.12 C ATOM 356 CZ PHE A 320 0.625 6.283 -1.008 1.00 33.23 C ATOM 0 H PHE A 320 -3.352 1.211 -1.910 1.00 2.31 H new ATOM 0 HA PHE A 320 -1.239 2.624 -3.328 1.00 52.43 H new ATOM 0 HB2 PHE A 320 -1.137 1.911 -0.419 1.00 61.45 H new ATOM 0 HB3 PHE A 320 0.290 1.558 -1.372 1.00 61.45 H new ATOM 0 HD1 PHE A 320 1.341 3.470 -2.718 1.00 24.04 H new ATOM 0 HD2 PHE A 320 -1.582 4.108 0.316 1.00 64.21 H new ATOM 0 HE1 PHE A 320 2.045 5.816 -2.535 1.00 51.01 H new ATOM 0 HE2 PHE A 320 -0.880 6.455 0.499 1.00 21.12 H new ATOM 0 HZ PHE A 320 0.932 7.315 -0.929 1.00 33.23 H new ATOM 366 N PHE A 321 -0.002 0.293 -3.585 1.00 71.20 N ATOM 367 CA PHE A 321 0.384 -1.006 -4.123 1.00 30.21 C ATOM 368 C PHE A 321 1.072 -1.854 -3.056 1.00 71.13 C ATOM 369 O PHE A 321 2.065 -1.435 -2.460 1.00 33.52 O ATOM 370 CB PHE A 321 1.311 -0.829 -5.326 1.00 53.21 C ATOM 371 CG PHE A 321 1.308 -2.003 -6.264 1.00 15.21 C ATOM 372 CD1 PHE A 321 2.152 -3.080 -6.049 1.00 23.05 C ATOM 373 CD2 PHE A 321 0.460 -2.029 -7.359 1.00 74.01 C ATOM 374 CE1 PHE A 321 2.152 -4.161 -6.910 1.00 50.53 C ATOM 375 CE2 PHE A 321 0.455 -3.107 -8.224 1.00 73.44 C ATOM 376 CZ PHE A 321 1.301 -4.175 -7.998 1.00 44.13 C ATOM 0 H PHE A 321 0.724 1.007 -3.644 1.00 71.20 H new ATOM 0 HA PHE A 321 -0.521 -1.522 -4.444 1.00 30.21 H new ATOM 0 HB2 PHE A 321 1.014 0.065 -5.875 1.00 53.21 H new ATOM 0 HB3 PHE A 321 2.327 -0.662 -4.970 1.00 53.21 H new ATOM 0 HD1 PHE A 321 2.818 -3.075 -5.199 1.00 23.05 H new ATOM 0 HD2 PHE A 321 -0.205 -1.197 -7.539 1.00 74.01 H new ATOM 0 HE1 PHE A 321 2.816 -4.994 -6.732 1.00 50.53 H new ATOM 0 HE2 PHE A 321 -0.209 -3.114 -9.075 1.00 73.44 H new ATOM 0 HZ PHE A 321 1.297 -5.020 -8.671 1.00 44.13 H new ATOM 386 N HIS A 322 0.538 -3.047 -2.821 1.00 75.32 N ATOM 387 CA HIS A 322 1.100 -3.955 -1.827 1.00 12.50 C ATOM 388 C HIS A 322 2.186 -4.831 -2.444 1.00 34.41 C ATOM 389 O HIS A 322 2.223 -5.056 -3.654 1.00 23.32 O ATOM 390 CB HIS A 322 0.001 -4.831 -1.226 1.00 34.14 C ATOM 391 CG HIS A 322 -0.682 -4.212 -0.046 1.00 14.44 C ATOM 392 ND1 HIS A 322 -0.417 -4.581 1.256 1.00 22.52 N ATOM 393 CD2 HIS A 322 -1.623 -3.240 0.025 1.00 25.11 C ATOM 394 CE1 HIS A 322 -1.166 -3.866 2.076 1.00 21.11 C ATOM 395 NE2 HIS A 322 -1.906 -3.044 1.354 1.00 22.33 N ATOM 0 H HIS A 322 -0.284 -3.409 -3.305 1.00 75.32 H new ATOM 0 HA HIS A 322 1.549 -3.355 -1.035 1.00 12.50 H new ATOM 0 HB2 HIS A 322 -0.742 -5.045 -1.994 1.00 34.14 H new ATOM 0 HB3 HIS A 322 0.433 -5.786 -0.926 1.00 34.14 H new ATOM 0 HD1 HIS A 322 0.253 -5.295 1.541 1.00 22.52 H new ATOM 0 HD2 HIS A 322 -2.068 -2.717 -0.809 1.00 25.11 H new ATOM 0 HE1 HIS A 322 -1.172 -3.941 3.153 1.00 21.11 H new ATOM 404 N PRO A 323 3.091 -5.338 -1.593 1.00 64.32 N ATOM 405 CA PRO A 323 4.194 -6.197 -2.033 1.00 70.30 C ATOM 406 C PRO A 323 3.713 -7.570 -2.492 1.00 42.20 C ATOM 407 O PRO A 323 4.287 -8.164 -3.403 1.00 71.45 O ATOM 408 CB PRO A 323 5.063 -6.328 -0.779 1.00 54.24 C ATOM 409 CG PRO A 323 4.126 -6.101 0.357 1.00 54.14 C ATOM 410 CD PRO A 323 3.108 -5.112 -0.139 1.00 34.13 C ATOM 0 HA PRO A 323 4.719 -5.778 -2.891 1.00 70.30 H new ATOM 0 HB2 PRO A 323 5.526 -7.313 -0.719 1.00 54.24 H new ATOM 0 HB3 PRO A 323 5.870 -5.596 -0.779 1.00 54.24 H new ATOM 0 HG2 PRO A 323 3.649 -7.033 0.662 1.00 54.14 H new ATOM 0 HG3 PRO A 323 4.655 -5.714 1.228 1.00 54.14 H new ATOM 0 HD2 PRO A 323 2.128 -5.287 0.306 1.00 34.13 H new ATOM 0 HD3 PRO A 323 3.391 -4.088 0.105 1.00 34.13 H new ATOM 418 N GLU A 324 2.657 -8.064 -1.855 1.00 71.55 N ATOM 419 CA GLU A 324 2.099 -9.368 -2.200 1.00 3.13 C ATOM 420 C GLU A 324 0.780 -9.214 -2.952 1.00 10.23 C ATOM 421 O GLU A 324 0.398 -10.077 -3.741 1.00 22.21 O ATOM 422 CB GLU A 324 1.885 -10.205 -0.937 1.00 71.23 C ATOM 423 CG GLU A 324 3.145 -10.394 -0.111 1.00 63.25 C ATOM 424 CD GLU A 324 2.853 -10.863 1.301 1.00 41.22 C ATOM 425 OE1 GLU A 324 2.163 -10.128 2.038 1.00 73.44 O ATOM 426 OE2 GLU A 324 3.314 -11.963 1.669 1.00 70.44 O ATOM 0 H GLU A 324 2.171 -7.583 -1.098 1.00 71.55 H new ATOM 0 HA GLU A 324 2.809 -9.879 -2.850 1.00 3.13 H new ATOM 0 HB2 GLU A 324 1.124 -9.727 -0.320 1.00 71.23 H new ATOM 0 HB3 GLU A 324 1.497 -11.183 -1.221 1.00 71.23 H new ATOM 0 HG2 GLU A 324 3.792 -11.119 -0.604 1.00 63.25 H new ATOM 0 HG3 GLU A 324 3.693 -9.453 -0.071 1.00 63.25 H new ATOM 434 N ARG A 325 0.088 -8.108 -2.700 1.00 11.45 N ATOM 435 CA ARG A 325 -1.189 -7.840 -3.350 1.00 75.24 C ATOM 436 C ARG A 325 -1.088 -6.626 -4.269 1.00 63.04 C ATOM 437 O ARG A 325 -0.201 -5.784 -4.129 1.00 52.21 O ATOM 438 CB ARG A 325 -2.281 -7.611 -2.304 1.00 1.11 C ATOM 439 CG ARG A 325 -2.876 -8.897 -1.753 1.00 71.13 C ATOM 440 CD ARG A 325 -4.047 -9.374 -2.598 1.00 53.23 C ATOM 441 NE ARG A 325 -4.751 -10.492 -1.976 1.00 14.14 N ATOM 442 CZ ARG A 325 -5.923 -10.952 -2.402 1.00 4.14 C ATOM 443 NH1 ARG A 325 -6.517 -10.394 -3.448 1.00 3.13 N ATOM 444 NH2 ARG A 325 -6.501 -11.974 -1.783 1.00 44.41 N ATOM 0 H ARG A 325 0.390 -7.383 -2.050 1.00 11.45 H new ATOM 0 HA ARG A 325 -1.450 -8.710 -3.953 1.00 75.24 H new ATOM 0 HB2 ARG A 325 -1.867 -7.030 -1.480 1.00 1.11 H new ATOM 0 HB3 ARG A 325 -3.077 -7.013 -2.747 1.00 1.11 H new ATOM 0 HG2 ARG A 325 -2.109 -9.671 -1.722 1.00 71.13 H new ATOM 0 HG3 ARG A 325 -3.207 -8.736 -0.727 1.00 71.13 H new ATOM 0 HD2 ARG A 325 -4.742 -8.549 -2.753 1.00 53.23 H new ATOM 0 HD3 ARG A 325 -3.686 -9.675 -3.581 1.00 53.23 H new ATOM 0 HE ARG A 325 -4.320 -10.945 -1.170 1.00 14.14 H new ATOM 0 HH11 ARG A 325 -6.075 -9.610 -3.928 1.00 3.13 H new ATOM 0 HH12 ARG A 325 -7.416 -10.749 -3.773 1.00 3.13 H new ATOM 0 HH21 ARG A 325 -6.046 -12.407 -0.980 1.00 44.41 H new ATOM 0 HH22 ARG A 325 -7.400 -12.326 -2.111 1.00 44.41 H new ATOM 458 N PRO A 326 -2.016 -6.533 -5.232 1.00 74.41 N ATOM 459 CA PRO A 326 -2.053 -5.426 -6.193 1.00 22.04 C ATOM 460 C PRO A 326 -2.455 -4.107 -5.542 1.00 70.20 C ATOM 461 O PRO A 326 -1.805 -3.081 -5.743 1.00 73.40 O ATOM 462 CB PRO A 326 -3.114 -5.869 -7.204 1.00 2.21 C ATOM 463 CG PRO A 326 -3.995 -6.801 -6.445 1.00 63.24 C ATOM 464 CD PRO A 326 -3.103 -7.501 -5.457 1.00 24.22 C ATOM 0 HA PRO A 326 -1.075 -5.238 -6.636 1.00 22.04 H new ATOM 0 HB2 PRO A 326 -3.676 -5.017 -7.587 1.00 2.21 H new ATOM 0 HB3 PRO A 326 -2.660 -6.364 -8.063 1.00 2.21 H new ATOM 0 HG2 PRO A 326 -4.791 -6.258 -5.936 1.00 63.24 H new ATOM 0 HG3 PRO A 326 -4.474 -7.516 -7.113 1.00 63.24 H new ATOM 0 HD2 PRO A 326 -3.632 -7.733 -4.533 1.00 24.22 H new ATOM 0 HD3 PRO A 326 -2.726 -8.444 -5.854 1.00 24.22 H new ATOM 472 N SER A 327 -3.530 -4.142 -4.761 1.00 15.35 N ATOM 473 CA SER A 327 -4.021 -2.947 -4.083 1.00 2.13 C ATOM 474 C SER A 327 -4.635 -3.302 -2.732 1.00 62.21 C ATOM 475 O SER A 327 -5.068 -4.439 -2.548 1.00 31.12 O ATOM 476 CB SER A 327 -5.054 -2.229 -4.953 1.00 20.11 C ATOM 477 OG SER A 327 -5.874 -1.377 -4.172 1.00 71.32 O ATOM 0 H SER A 327 -4.077 -4.984 -4.582 1.00 15.35 H new ATOM 0 HA SER A 327 -3.174 -2.282 -3.914 1.00 2.13 H new ATOM 0 HB2 SER A 327 -4.545 -1.646 -5.721 1.00 20.11 H new ATOM 0 HB3 SER A 327 -5.673 -2.963 -5.468 1.00 20.11 H new ATOM 0 HG SER A 327 -6.525 -0.928 -4.751 1.00 71.32 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.683 -1.348 2.594 1.00 74.41 ZN