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 Single : A 299 SER OG : rot 180:sc= 0 USER MOD Single : A 301 HIS : no HD1:sc= -1.3 X(o=-1.3,f=-0.81) USER MOD Single : A 303 LYS NZ :NH3+ 147:sc= -0.156 (180deg=-1.31!) USER MOD Single : A 304 GLN : amide:sc= -2.46 X(o=-2.5,f=-2.8!) 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= 0.00834 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= -0.0154 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 8.924 13.320 -4.031 1.00 73.13 N ATOM 2 CA SER A 299 7.889 12.498 -3.415 1.00 60.55 C ATOM 3 C SER A 299 7.826 11.121 -4.070 1.00 2.21 C ATOM 4 O SER A 299 8.014 10.989 -5.279 1.00 22.33 O ATOM 5 CB SER A 299 6.528 13.188 -3.524 1.00 11.45 C ATOM 6 OG SER A 299 5.645 12.736 -2.511 1.00 53.41 O ATOM 0 HA SER A 299 8.141 12.370 -2.362 1.00 60.55 H new ATOM 0 HB2 SER A 299 6.656 14.267 -3.444 1.00 11.45 H new ATOM 0 HB3 SER A 299 6.094 12.990 -4.504 1.00 11.45 H new ATOM 0 HG SER A 299 4.783 13.193 -2.601 1.00 53.41 H new ATOM 12 N GLU A 300 7.561 10.099 -3.262 1.00 40.45 N ATOM 13 CA GLU A 300 7.474 8.732 -3.762 1.00 45.44 C ATOM 14 C GLU A 300 6.084 8.153 -3.524 1.00 33.25 C ATOM 15 O GLU A 300 5.936 7.104 -2.895 1.00 62.43 O ATOM 16 CB GLU A 300 8.529 7.852 -3.090 1.00 5.32 C ATOM 17 CG GLU A 300 8.453 7.863 -1.572 1.00 64.31 C ATOM 18 CD GLU A 300 9.119 9.082 -0.963 1.00 60.25 C ATOM 19 OE1 GLU A 300 10.199 9.474 -1.454 1.00 1.33 O ATOM 20 OE2 GLU A 300 8.561 9.643 0.003 1.00 40.23 O ATOM 0 H GLU A 300 7.403 10.192 -2.259 1.00 40.45 H new ATOM 0 HA GLU A 300 7.660 8.752 -4.836 1.00 45.44 H new ATOM 0 HB2 GLU A 300 8.414 6.827 -3.444 1.00 5.32 H new ATOM 0 HB3 GLU A 300 9.519 8.187 -3.398 1.00 5.32 H new ATOM 0 HG2 GLU A 300 7.408 7.833 -1.264 1.00 64.31 H new ATOM 0 HG3 GLU A 300 8.926 6.962 -1.182 1.00 64.31 H new ATOM 28 N HIS A 301 5.066 8.843 -4.028 1.00 5.43 N ATOM 29 CA HIS A 301 3.686 8.397 -3.869 1.00 43.21 C ATOM 30 C HIS A 301 3.379 7.236 -4.810 1.00 41.43 C ATOM 31 O HIS A 301 2.496 6.422 -4.540 1.00 14.32 O ATOM 32 CB HIS A 301 2.721 9.553 -4.134 1.00 30.34 C ATOM 33 CG HIS A 301 2.715 10.014 -5.559 1.00 24.21 C ATOM 34 ND1 HIS A 301 1.636 9.844 -6.401 1.00 4.00 N ATOM 35 CD2 HIS A 301 3.665 10.644 -6.289 1.00 12.20 C ATOM 36 CE1 HIS A 301 1.923 10.348 -7.587 1.00 42.25 C ATOM 37 NE2 HIS A 301 3.148 10.840 -7.546 1.00 44.43 N ATOM 0 H HIS A 301 5.170 9.713 -4.550 1.00 5.43 H new ATOM 0 HA HIS A 301 3.556 8.054 -2.843 1.00 43.21 H new ATOM 0 HB2 HIS A 301 1.713 9.245 -3.856 1.00 30.34 H new ATOM 0 HB3 HIS A 301 2.987 10.392 -3.491 1.00 30.34 H new ATOM 0 HD2 HIS A 301 4.646 10.938 -5.947 1.00 12.20 H new ATOM 0 HE1 HIS A 301 1.267 10.357 -8.445 1.00 42.25 H new ATOM 0 HE2 HIS A 301 3.632 11.292 -8.322 1.00 44.43 H new ATOM 46 N ARG A 302 4.114 7.166 -5.915 1.00 71.22 N ATOM 47 CA ARG A 302 3.918 6.106 -6.897 1.00 44.51 C ATOM 48 C ARG A 302 5.246 5.443 -7.252 1.00 43.23 C ATOM 49 O ARG A 302 5.391 4.855 -8.325 1.00 1.03 O ATOM 50 CB ARG A 302 3.261 6.666 -8.159 1.00 51.04 C ATOM 51 CG ARG A 302 4.008 7.845 -8.763 1.00 74.24 C ATOM 52 CD ARG A 302 4.711 7.457 -10.054 1.00 25.22 C ATOM 53 NE ARG A 302 3.809 7.495 -11.202 1.00 12.31 N ATOM 54 CZ ARG A 302 3.487 8.611 -11.846 1.00 3.32 C ATOM 55 NH1 ARG A 302 3.991 9.774 -11.457 1.00 51.20 N ATOM 56 NH2 ARG A 302 2.660 8.566 -12.882 1.00 52.34 N ATOM 0 H ARG A 302 4.850 7.830 -6.153 1.00 71.22 H new ATOM 0 HA ARG A 302 3.262 5.354 -6.458 1.00 44.51 H new ATOM 0 HB2 ARG A 302 3.189 5.873 -8.903 1.00 51.04 H new ATOM 0 HB3 ARG A 302 2.243 6.975 -7.922 1.00 51.04 H new ATOM 0 HG2 ARG A 302 3.309 8.658 -8.958 1.00 74.24 H new ATOM 0 HG3 ARG A 302 4.740 8.219 -8.047 1.00 74.24 H new ATOM 0 HD2 ARG A 302 5.548 8.133 -10.228 1.00 25.22 H new ATOM 0 HD3 ARG A 302 5.127 6.455 -9.953 1.00 25.22 H new ATOM 0 HE ARG A 302 3.404 6.617 -11.527 1.00 12.31 H new ATOM 0 HH11 ARG A 302 4.628 9.813 -10.661 1.00 51.20 H new ATOM 0 HH12 ARG A 302 3.742 10.629 -11.954 1.00 51.20 H new ATOM 0 HH21 ARG A 302 2.270 7.673 -13.185 1.00 52.34 H new ATOM 0 HH22 ARG A 302 2.414 9.424 -13.376 1.00 52.34 H new ATOM 70 N LYS A 303 6.212 5.542 -6.346 1.00 44.43 N ATOM 71 CA LYS A 303 7.528 4.952 -6.563 1.00 53.40 C ATOM 72 C LYS A 303 7.801 3.845 -5.550 1.00 50.11 C ATOM 73 O LYS A 303 8.519 2.890 -5.841 1.00 23.34 O ATOM 74 CB LYS A 303 8.614 6.026 -6.465 1.00 55.32 C ATOM 75 CG LYS A 303 8.384 7.209 -7.389 1.00 52.43 C ATOM 76 CD LYS A 303 8.714 6.864 -8.831 1.00 63.34 C ATOM 77 CE LYS A 303 10.196 7.045 -9.123 1.00 53.44 C ATOM 78 NZ LYS A 303 10.967 5.797 -8.875 1.00 72.12 N ATOM 0 H LYS A 303 6.109 6.025 -5.454 1.00 44.43 H new ATOM 0 HA LYS A 303 7.544 4.518 -7.563 1.00 53.40 H new ATOM 0 HB2 LYS A 303 8.668 6.384 -5.437 1.00 55.32 H new ATOM 0 HB3 LYS A 303 9.580 5.577 -6.697 1.00 55.32 H new ATOM 0 HG2 LYS A 303 7.344 7.529 -7.320 1.00 52.43 H new ATOM 0 HG3 LYS A 303 8.998 8.049 -7.065 1.00 52.43 H new ATOM 0 HD2 LYS A 303 8.425 5.833 -9.035 1.00 63.34 H new ATOM 0 HD3 LYS A 303 8.130 7.496 -9.500 1.00 63.34 H new ATOM 0 HE2 LYS A 303 10.327 7.352 -10.161 1.00 53.44 H new ATOM 0 HE3 LYS A 303 10.593 7.847 -8.501 1.00 53.44 H new ATOM 0 HZ1 LYS A 303 11.758 5.738 -9.548 1.00 72.12 H new ATOM 0 HZ2 LYS A 303 11.339 5.806 -7.904 1.00 72.12 H new ATOM 0 HZ3 LYS A 303 10.344 4.974 -8.999 1.00 72.12 H new ATOM 92 N GLN A 304 7.222 3.981 -4.361 1.00 41.54 N ATOM 93 CA GLN A 304 7.404 2.991 -3.306 1.00 14.11 C ATOM 94 C GLN A 304 6.082 2.312 -2.964 1.00 33.34 C ATOM 95 O GLN A 304 5.000 2.820 -3.260 1.00 64.34 O ATOM 96 CB GLN A 304 7.991 3.649 -2.056 1.00 21.34 C ATOM 97 CG GLN A 304 9.511 3.691 -2.048 1.00 73.31 C ATOM 98 CD GLN A 304 10.134 2.318 -2.210 1.00 2.35 C ATOM 99 OE1 GLN A 304 10.333 1.842 -3.327 1.00 71.24 O ATOM 100 NE2 GLN A 304 10.445 1.674 -1.091 1.00 10.35 N ATOM 0 H GLN A 304 6.624 4.766 -4.105 1.00 41.54 H new ATOM 0 HA GLN A 304 8.098 2.233 -3.669 1.00 14.11 H new ATOM 0 HB2 GLN A 304 7.607 4.666 -1.977 1.00 21.34 H new ATOM 0 HB3 GLN A 304 7.646 3.108 -1.175 1.00 21.34 H new ATOM 0 HG2 GLN A 304 9.857 4.340 -2.853 1.00 73.31 H new ATOM 0 HG3 GLN A 304 9.853 4.133 -1.112 1.00 73.31 H new ATOM 0 HE21 GLN A 304 10.262 2.107 -0.186 1.00 10.35 H new ATOM 0 HE22 GLN A 304 10.867 0.746 -1.137 1.00 10.35 H new ATOM 109 N PRO A 305 6.169 1.136 -2.325 1.00 75.31 N ATOM 110 CA PRO A 305 4.988 0.362 -1.928 1.00 43.30 C ATOM 111 C PRO A 305 4.209 1.029 -0.799 1.00 42.15 C ATOM 112 O PRO A 305 4.541 2.136 -0.374 1.00 14.44 O ATOM 113 CB PRO A 305 5.579 -0.970 -1.457 1.00 12.54 C ATOM 114 CG PRO A 305 6.968 -0.638 -1.032 1.00 41.21 C ATOM 115 CD PRO A 305 7.424 0.471 -1.939 1.00 64.21 C ATOM 0 HA PRO A 305 4.273 0.262 -2.745 1.00 43.30 H new ATOM 0 HB2 PRO A 305 5.002 -1.390 -0.633 1.00 12.54 H new ATOM 0 HB3 PRO A 305 5.576 -1.710 -2.257 1.00 12.54 H new ATOM 0 HG2 PRO A 305 6.992 -0.324 0.011 1.00 41.21 H new ATOM 0 HG3 PRO A 305 7.621 -1.507 -1.119 1.00 41.21 H new ATOM 0 HD2 PRO A 305 8.100 1.156 -1.427 1.00 64.21 H new ATOM 0 HD3 PRO A 305 7.958 0.085 -2.808 1.00 64.21 H new ATOM 123 N CYS A 306 3.174 0.349 -0.319 1.00 11.45 N ATOM 124 CA CYS A 306 2.347 0.876 0.760 1.00 4.23 C ATOM 125 C CYS A 306 3.209 1.312 1.942 1.00 65.00 C ATOM 126 O CYS A 306 4.351 0.879 2.102 1.00 10.35 O ATOM 127 CB CYS A 306 1.334 -0.176 1.215 1.00 70.35 C ATOM 128 SG CYS A 306 -0.396 0.240 0.824 1.00 70.21 S ATOM 0 H CYS A 306 2.888 -0.569 -0.660 1.00 11.45 H new ATOM 0 HA CYS A 306 1.811 1.747 0.382 1.00 4.23 H new ATOM 0 HB2 CYS A 306 1.582 -1.129 0.748 1.00 70.35 H new ATOM 0 HB3 CYS A 306 1.429 -0.314 2.292 1.00 70.35 H new ATOM 133 N PRO A 307 2.651 2.188 2.790 1.00 40.33 N ATOM 134 CA PRO A 307 3.350 2.701 3.972 1.00 11.41 C ATOM 135 C PRO A 307 3.536 1.633 5.044 1.00 13.21 C ATOM 136 O PRO A 307 4.527 1.640 5.775 1.00 71.33 O ATOM 137 CB PRO A 307 2.424 3.811 4.477 1.00 4.41 C ATOM 138 CG PRO A 307 1.072 3.432 3.979 1.00 52.42 C ATOM 139 CD PRO A 307 1.294 2.746 2.660 1.00 2.21 C ATOM 0 HA PRO A 307 4.357 3.043 3.734 1.00 11.41 H new ATOM 0 HB2 PRO A 307 2.441 3.877 5.565 1.00 4.41 H new ATOM 0 HB3 PRO A 307 2.728 4.785 4.094 1.00 4.41 H new ATOM 0 HG2 PRO A 307 0.568 2.770 4.683 1.00 52.42 H new ATOM 0 HG3 PRO A 307 0.439 4.312 3.860 1.00 52.42 H new ATOM 0 HD2 PRO A 307 0.554 1.966 2.483 1.00 2.21 H new ATOM 0 HD3 PRO A 307 1.225 3.445 1.827 1.00 2.21 H new ATOM 147 N TYR A 308 2.577 0.718 5.134 1.00 52.12 N ATOM 148 CA TYR A 308 2.635 -0.355 6.119 1.00 41.04 C ATOM 149 C TYR A 308 2.653 -1.720 5.437 1.00 3.22 C ATOM 150 O TYR A 308 3.423 -2.603 5.810 1.00 1.14 O ATOM 151 CB TYR A 308 1.443 -0.265 7.073 1.00 60.44 C ATOM 152 CG TYR A 308 1.540 0.878 8.058 1.00 24.03 C ATOM 153 CD1 TYR A 308 2.464 0.850 9.095 1.00 21.41 C ATOM 154 CD2 TYR A 308 0.710 1.986 7.950 1.00 10.02 C ATOM 155 CE1 TYR A 308 2.556 1.891 9.998 1.00 23.31 C ATOM 156 CE2 TYR A 308 0.796 3.033 8.848 1.00 41.41 C ATOM 157 CZ TYR A 308 1.720 2.981 9.870 1.00 20.13 C ATOM 158 OH TYR A 308 1.810 4.021 10.767 1.00 72.41 O ATOM 0 H TYR A 308 1.750 0.698 4.537 1.00 52.12 H new ATOM 0 HA TYR A 308 3.557 -0.241 6.689 1.00 41.04 H new ATOM 0 HB2 TYR A 308 0.529 -0.154 6.489 1.00 60.44 H new ATOM 0 HB3 TYR A 308 1.358 -1.202 7.624 1.00 60.44 H new ATOM 0 HD1 TYR A 308 3.122 -0.001 9.197 1.00 21.41 H new ATOM 0 HD2 TYR A 308 -0.015 2.030 7.151 1.00 10.02 H new ATOM 0 HE1 TYR A 308 3.278 1.852 10.800 1.00 23.31 H new ATOM 0 HE2 TYR A 308 0.143 3.887 8.750 1.00 41.41 H new ATOM 0 HH TYR A 308 1.153 4.710 10.536 1.00 72.41 H new ATOM 168 N GLY A 309 1.797 -1.884 4.432 1.00 50.41 N ATOM 169 CA GLY A 309 1.730 -3.142 3.712 1.00 22.33 C ATOM 170 C GLY A 309 1.127 -4.255 4.546 1.00 4.01 C ATOM 171 O GLY A 309 -0.094 -4.389 4.629 1.00 50.41 O ATOM 0 H GLY A 309 1.149 -1.168 4.104 1.00 50.41 H new ATOM 0 HA2 GLY A 309 1.137 -3.008 2.807 1.00 22.33 H new ATOM 0 HA3 GLY A 309 2.733 -3.431 3.397 1.00 22.33 H new ATOM 175 N LYS A 310 1.985 -5.059 5.166 1.00 72.05 N ATOM 176 CA LYS A 310 1.532 -6.167 5.998 1.00 61.32 C ATOM 177 C LYS A 310 0.845 -5.656 7.260 1.00 45.40 C ATOM 178 O LYS A 310 -0.097 -6.270 7.760 1.00 61.55 O ATOM 179 CB LYS A 310 2.712 -7.066 6.375 1.00 43.22 C ATOM 180 CG LYS A 310 3.887 -6.308 6.969 1.00 60.13 C ATOM 181 CD LYS A 310 4.886 -7.250 7.619 1.00 64.30 C ATOM 182 CE LYS A 310 6.222 -6.566 7.861 1.00 10.41 C ATOM 183 NZ LYS A 310 6.161 -5.621 9.011 1.00 52.54 N ATOM 0 H LYS A 310 2.999 -4.963 5.108 1.00 72.05 H new ATOM 0 HA LYS A 310 0.811 -6.747 5.423 1.00 61.32 H new ATOM 0 HB2 LYS A 310 2.374 -7.815 7.091 1.00 43.22 H new ATOM 0 HB3 LYS A 310 3.047 -7.603 5.488 1.00 43.22 H new ATOM 0 HG2 LYS A 310 4.383 -5.733 6.187 1.00 60.13 H new ATOM 0 HG3 LYS A 310 3.524 -5.594 7.708 1.00 60.13 H new ATOM 0 HD2 LYS A 310 4.484 -7.611 8.566 1.00 64.30 H new ATOM 0 HD3 LYS A 310 5.033 -8.122 6.982 1.00 64.30 H new ATOM 0 HE2 LYS A 310 6.987 -7.319 8.050 1.00 10.41 H new ATOM 0 HE3 LYS A 310 6.522 -6.026 6.963 1.00 10.41 H new ATOM 0 HZ1 LYS A 310 7.091 -5.175 9.144 1.00 52.54 H new ATOM 0 HZ2 LYS A 310 5.449 -4.887 8.820 1.00 52.54 H new ATOM 0 HZ3 LYS A 310 5.900 -6.140 9.874 1.00 52.54 H new ATOM 197 N LYS A 311 1.324 -4.526 7.771 1.00 12.12 N ATOM 198 CA LYS A 311 0.755 -3.928 8.973 1.00 21.43 C ATOM 199 C LYS A 311 -0.454 -3.063 8.631 1.00 24.43 C ATOM 200 O LYS A 311 -1.277 -2.761 9.496 1.00 74.02 O ATOM 201 CB LYS A 311 1.809 -3.088 9.697 1.00 62.20 C ATOM 202 CG LYS A 311 2.906 -3.915 10.346 1.00 61.24 C ATOM 203 CD LYS A 311 4.174 -3.102 10.545 1.00 0.12 C ATOM 204 CE LYS A 311 4.012 -2.080 11.660 1.00 32.23 C ATOM 205 NZ LYS A 311 5.319 -1.719 12.275 1.00 10.43 N ATOM 0 H LYS A 311 2.105 -4.006 7.371 1.00 12.12 H new ATOM 0 HA LYS A 311 0.428 -4.734 9.630 1.00 21.43 H new ATOM 0 HB2 LYS A 311 2.260 -2.395 8.987 1.00 62.20 H new ATOM 0 HB3 LYS A 311 1.319 -2.486 10.462 1.00 62.20 H new ATOM 0 HG2 LYS A 311 2.559 -4.290 11.309 1.00 61.24 H new ATOM 0 HG3 LYS A 311 3.124 -4.784 9.725 1.00 61.24 H new ATOM 0 HD2 LYS A 311 5.003 -3.770 10.780 1.00 0.12 H new ATOM 0 HD3 LYS A 311 4.430 -2.592 9.616 1.00 0.12 H new ATOM 0 HE2 LYS A 311 3.537 -1.183 11.264 1.00 32.23 H new ATOM 0 HE3 LYS A 311 3.348 -2.481 12.426 1.00 32.23 H new ATOM 0 HZ1 LYS A 311 5.166 -1.021 13.030 1.00 10.43 H new ATOM 0 HZ2 LYS A 311 5.761 -2.571 12.676 1.00 10.43 H new ATOM 0 HZ3 LYS A 311 5.944 -1.313 11.549 1.00 10.43 H new ATOM 219 N CYS A 312 -0.555 -2.668 7.367 1.00 60.33 N ATOM 220 CA CYS A 312 -1.663 -1.839 6.910 1.00 51.10 C ATOM 221 C CYS A 312 -3.002 -2.448 7.319 1.00 42.41 C ATOM 222 O CYS A 312 -3.156 -3.669 7.359 1.00 52.35 O ATOM 223 CB CYS A 312 -1.609 -1.670 5.390 1.00 12.03 C ATOM 224 SG CYS A 312 -2.445 -0.172 4.779 1.00 74.54 S ATOM 0 H CYS A 312 0.118 -2.909 6.640 1.00 60.33 H new ATOM 0 HA CYS A 312 -1.570 -0.860 7.380 1.00 51.10 H new ATOM 0 HB2 CYS A 312 -0.566 -1.645 5.075 1.00 12.03 H new ATOM 0 HB3 CYS A 312 -2.063 -2.543 4.922 1.00 12.03 H new ATOM 229 N THR A 313 -3.969 -1.587 7.621 1.00 12.11 N ATOM 230 CA THR A 313 -5.294 -2.038 8.027 1.00 71.25 C ATOM 231 C THR A 313 -6.185 -2.290 6.815 1.00 2.31 C ATOM 232 O THR A 313 -6.930 -3.268 6.773 1.00 72.02 O ATOM 233 CB THR A 313 -5.980 -1.011 8.948 1.00 23.14 C ATOM 234 OG1 THR A 313 -5.893 0.298 8.373 1.00 32.33 O ATOM 235 CG2 THR A 313 -5.336 -1.009 10.328 1.00 54.45 C ATOM 0 H THR A 313 -3.859 -0.573 7.592 1.00 12.11 H new ATOM 0 HA THR A 313 -5.156 -2.971 8.574 1.00 71.25 H new ATOM 0 HB THR A 313 -7.028 -1.291 9.053 1.00 23.14 H new ATOM 0 HG1 THR A 313 -6.333 0.945 8.964 1.00 32.33 H new ATOM 0 HG21 THR A 313 -5.836 -0.277 10.962 1.00 54.45 H new ATOM 0 HG22 THR A 313 -5.429 -1.999 10.774 1.00 54.45 H new ATOM 0 HG23 THR A 313 -4.281 -0.750 10.237 1.00 54.45 H new ATOM 243 N TYR A 314 -6.101 -1.401 5.831 1.00 41.10 N ATOM 244 CA TYR A 314 -6.901 -1.525 4.618 1.00 63.52 C ATOM 245 C TYR A 314 -6.656 -2.871 3.940 1.00 13.54 C ATOM 246 O TYR A 314 -7.584 -3.649 3.728 1.00 31.30 O ATOM 247 CB TYR A 314 -6.577 -0.387 3.649 1.00 61.13 C ATOM 248 CG TYR A 314 -6.587 0.979 4.296 1.00 44.53 C ATOM 249 CD1 TYR A 314 -7.606 1.351 5.164 1.00 5.12 C ATOM 250 CD2 TYR A 314 -5.578 1.899 4.037 1.00 24.42 C ATOM 251 CE1 TYR A 314 -7.619 2.599 5.757 1.00 52.32 C ATOM 252 CE2 TYR A 314 -5.582 3.149 4.626 1.00 33.45 C ATOM 253 CZ TYR A 314 -6.605 3.494 5.486 1.00 64.13 C ATOM 254 OH TYR A 314 -6.614 4.739 6.073 1.00 24.55 O ATOM 0 H TYR A 314 -5.487 -0.587 5.850 1.00 41.10 H new ATOM 0 HA TYR A 314 -7.953 -1.465 4.899 1.00 63.52 H new ATOM 0 HB2 TYR A 314 -5.596 -0.564 3.209 1.00 61.13 H new ATOM 0 HB3 TYR A 314 -7.300 -0.399 2.833 1.00 61.13 H new ATOM 0 HD1 TYR A 314 -8.402 0.653 5.379 1.00 5.12 H new ATOM 0 HD2 TYR A 314 -4.777 1.632 3.364 1.00 24.42 H new ATOM 0 HE1 TYR A 314 -8.419 2.872 6.429 1.00 52.32 H new ATOM 0 HE2 TYR A 314 -4.790 3.852 4.415 1.00 33.45 H new ATOM 0 HH TYR A 314 -5.829 5.246 5.778 1.00 24.55 H new ATOM 264 N GLY A 315 -5.398 -3.136 3.604 1.00 11.41 N ATOM 265 CA GLY A 315 -5.052 -4.387 2.955 1.00 61.23 C ATOM 266 C GLY A 315 -5.520 -4.441 1.514 1.00 60.24 C ATOM 267 O GLY A 315 -4.732 -4.236 0.590 1.00 71.45 O ATOM 0 H GLY A 315 -4.612 -2.507 3.769 1.00 11.41 H new ATOM 0 HA2 GLY A 315 -3.971 -4.523 2.988 1.00 61.23 H new ATOM 0 HA3 GLY A 315 -5.495 -5.215 3.509 1.00 61.23 H new ATOM 271 N ILE A 316 -6.805 -4.718 1.321 1.00 73.43 N ATOM 272 CA ILE A 316 -7.375 -4.799 -0.018 1.00 75.43 C ATOM 273 C ILE A 316 -7.973 -3.463 -0.442 1.00 53.24 C ATOM 274 O ILE A 316 -8.051 -3.155 -1.632 1.00 11.22 O ATOM 275 CB ILE A 316 -8.465 -5.885 -0.100 1.00 41.23 C ATOM 276 CG1 ILE A 316 -7.917 -7.228 0.389 1.00 44.20 C ATOM 277 CG2 ILE A 316 -8.985 -6.006 -1.525 1.00 35.11 C ATOM 278 CD1 ILE A 316 -8.980 -8.291 0.553 1.00 53.23 C ATOM 0 H ILE A 316 -7.471 -4.890 2.074 1.00 73.43 H new ATOM 0 HA ILE A 316 -6.560 -5.061 -0.693 1.00 75.43 H new ATOM 0 HB ILE A 316 -9.294 -5.596 0.546 1.00 41.23 H new ATOM 0 HG12 ILE A 316 -7.166 -7.583 -0.316 1.00 44.20 H new ATOM 0 HG13 ILE A 316 -7.413 -7.079 1.344 1.00 44.20 H new ATOM 0 HG21 ILE A 316 -9.754 -6.777 -1.567 1.00 35.11 H new ATOM 0 HG22 ILE A 316 -9.409 -5.052 -1.840 1.00 35.11 H new ATOM 0 HG23 ILE A 316 -8.164 -6.275 -2.190 1.00 35.11 H new ATOM 0 HD11 ILE A 316 -8.519 -9.215 0.902 1.00 53.23 H new ATOM 0 HD12 ILE A 316 -9.720 -7.957 1.281 1.00 53.23 H new ATOM 0 HD13 ILE A 316 -9.468 -8.468 -0.405 1.00 53.23 H new ATOM 290 N LYS A 317 -8.393 -2.670 0.538 1.00 42.33 N ATOM 291 CA LYS A 317 -8.980 -1.363 0.268 1.00 72.31 C ATOM 292 C LYS A 317 -7.947 -0.255 0.444 1.00 71.33 C ATOM 293 O LYS A 317 -8.281 0.863 0.836 1.00 54.21 O ATOM 294 CB LYS A 317 -10.172 -1.116 1.195 1.00 23.02 C ATOM 295 CG LYS A 317 -9.802 -1.087 2.668 1.00 4.02 C ATOM 296 CD LYS A 317 -10.964 -1.522 3.544 1.00 51.11 C ATOM 297 CE LYS A 317 -11.132 -3.034 3.538 1.00 73.15 C ATOM 298 NZ LYS A 317 -12.181 -3.480 4.496 1.00 41.23 N ATOM 0 H LYS A 317 -8.338 -2.910 1.528 1.00 42.33 H new ATOM 0 HA LYS A 317 -9.323 -1.353 -0.766 1.00 72.31 H new ATOM 0 HB2 LYS A 317 -10.639 -0.168 0.928 1.00 23.02 H new ATOM 0 HB3 LYS A 317 -10.916 -1.895 1.031 1.00 23.02 H new ATOM 0 HG2 LYS A 317 -8.949 -1.742 2.843 1.00 4.02 H new ATOM 0 HG3 LYS A 317 -9.493 -0.080 2.946 1.00 4.02 H new ATOM 0 HD2 LYS A 317 -10.800 -1.177 4.565 1.00 51.11 H new ATOM 0 HD3 LYS A 317 -11.882 -1.052 3.192 1.00 51.11 H new ATOM 0 HE2 LYS A 317 -11.393 -3.366 2.533 1.00 73.15 H new ATOM 0 HE3 LYS A 317 -10.183 -3.506 3.793 1.00 73.15 H new ATOM 0 HZ1 LYS A 317 -12.265 -4.516 4.462 1.00 41.23 H new ATOM 0 HZ2 LYS A 317 -11.920 -3.185 5.459 1.00 41.23 H new ATOM 0 HZ3 LYS A 317 -13.092 -3.050 4.238 1.00 41.23 H new ATOM 312 N CYS A 318 -6.690 -0.572 0.151 1.00 62.55 N ATOM 313 CA CYS A 318 -5.607 0.396 0.275 1.00 12.41 C ATOM 314 C CYS A 318 -5.402 1.154 -1.034 1.00 0.43 C ATOM 315 O CYS A 318 -5.511 0.582 -2.118 1.00 12.03 O ATOM 316 CB CYS A 318 -4.310 -0.306 0.679 1.00 35.42 C ATOM 317 SG CYS A 318 -2.900 0.820 0.929 1.00 73.23 S ATOM 0 H CYS A 318 -6.396 -1.493 -0.174 1.00 62.55 H new ATOM 0 HA CYS A 318 -5.881 1.112 1.050 1.00 12.41 H new ATOM 0 HB2 CYS A 318 -4.483 -0.864 1.599 1.00 35.42 H new ATOM 0 HB3 CYS A 318 -4.048 -1.033 -0.090 1.00 35.42 H new ATOM 322 N ARG A 319 -5.105 2.445 -0.923 1.00 73.34 N ATOM 323 CA ARG A 319 -4.886 3.281 -2.096 1.00 42.13 C ATOM 324 C ARG A 319 -3.504 3.030 -2.693 1.00 54.11 C ATOM 325 O ARG A 319 -3.340 2.994 -3.913 1.00 2.35 O ATOM 326 CB ARG A 319 -5.034 4.760 -1.730 1.00 64.31 C ATOM 327 CG ARG A 319 -5.483 5.632 -2.891 1.00 12.53 C ATOM 328 CD ARG A 319 -6.963 5.448 -3.186 1.00 11.41 C ATOM 329 NE ARG A 319 -7.436 6.376 -4.210 1.00 13.31 N ATOM 330 CZ ARG A 319 -8.710 6.488 -4.568 1.00 73.34 C ATOM 331 NH1 ARG A 319 -9.634 5.734 -3.987 1.00 40.34 N ATOM 332 NH2 ARG A 319 -9.064 7.355 -5.509 1.00 23.44 N ATOM 0 H ARG A 319 -5.011 2.934 -0.033 1.00 73.34 H new ATOM 0 HA ARG A 319 -5.638 3.021 -2.841 1.00 42.13 H new ATOM 0 HB2 ARG A 319 -5.753 4.854 -0.916 1.00 64.31 H new ATOM 0 HB3 ARG A 319 -4.079 5.130 -1.356 1.00 64.31 H new ATOM 0 HG2 ARG A 319 -5.284 6.678 -2.660 1.00 12.53 H new ATOM 0 HG3 ARG A 319 -4.901 5.386 -3.779 1.00 12.53 H new ATOM 0 HD2 ARG A 319 -7.143 4.424 -3.514 1.00 11.41 H new ATOM 0 HD3 ARG A 319 -7.536 5.595 -2.271 1.00 11.41 H new ATOM 0 HE ARG A 319 -6.750 6.971 -4.676 1.00 13.31 H new ATOM 0 HH11 ARG A 319 -9.367 5.066 -3.264 1.00 40.34 H new ATOM 0 HH12 ARG A 319 -10.612 5.822 -4.264 1.00 40.34 H new ATOM 0 HH21 ARG A 319 -8.357 7.937 -5.959 1.00 23.44 H new ATOM 0 HH22 ARG A 319 -10.043 7.439 -5.782 1.00 23.44 H new ATOM 346 N PHE A 320 -2.513 2.856 -1.824 1.00 53.53 N ATOM 347 CA PHE A 320 -1.145 2.609 -2.265 1.00 53.20 C ATOM 348 C PHE A 320 -1.007 1.208 -2.852 1.00 75.40 C ATOM 349 O PHE A 320 -1.941 0.407 -2.804 1.00 55.51 O ATOM 350 CB PHE A 320 -0.172 2.783 -1.097 1.00 30.33 C ATOM 351 CG PHE A 320 0.454 4.147 -1.036 1.00 21.43 C ATOM 352 CD1 PHE A 320 -0.314 5.264 -0.752 1.00 72.23 C ATOM 353 CD2 PHE A 320 1.811 4.312 -1.262 1.00 63.02 C ATOM 354 CE1 PHE A 320 0.259 6.520 -0.696 1.00 3.24 C ATOM 355 CE2 PHE A 320 2.391 5.565 -1.207 1.00 54.05 C ATOM 356 CZ PHE A 320 1.614 6.671 -0.923 1.00 10.43 C ATOM 0 H PHE A 320 -2.632 2.881 -0.811 1.00 53.53 H new ATOM 0 HA PHE A 320 -0.903 3.334 -3.042 1.00 53.20 H new ATOM 0 HB2 PHE A 320 -0.700 2.593 -0.163 1.00 30.33 H new ATOM 0 HB3 PHE A 320 0.616 2.034 -1.176 1.00 30.33 H new ATOM 0 HD1 PHE A 320 -1.373 5.152 -0.572 1.00 72.23 H new ATOM 0 HD2 PHE A 320 2.423 3.450 -1.484 1.00 63.02 H new ATOM 0 HE1 PHE A 320 -0.351 7.383 -0.475 1.00 3.24 H new ATOM 0 HE2 PHE A 320 3.450 5.679 -1.386 1.00 54.05 H new ATOM 0 HZ PHE A 320 2.064 7.652 -0.878 1.00 10.43 H new ATOM 366 N PHE A 321 0.165 0.919 -3.408 1.00 30.51 N ATOM 367 CA PHE A 321 0.425 -0.385 -4.007 1.00 62.12 C ATOM 368 C PHE A 321 0.996 -1.354 -2.974 1.00 44.43 C ATOM 369 O PHE A 321 2.026 -1.084 -2.356 1.00 12.44 O ATOM 370 CB PHE A 321 1.395 -0.245 -5.182 1.00 40.12 C ATOM 371 CG PHE A 321 1.403 -1.436 -6.098 1.00 64.12 C ATOM 372 CD1 PHE A 321 0.432 -1.582 -7.075 1.00 2.41 C ATOM 373 CD2 PHE A 321 2.382 -2.410 -5.981 1.00 55.40 C ATOM 374 CE1 PHE A 321 0.437 -2.676 -7.918 1.00 72.13 C ATOM 375 CE2 PHE A 321 2.392 -3.506 -6.822 1.00 75.10 C ATOM 376 CZ PHE A 321 1.419 -3.639 -7.793 1.00 32.44 C ATOM 0 H PHE A 321 0.949 1.570 -3.456 1.00 30.51 H new ATOM 0 HA PHE A 321 -0.521 -0.785 -4.371 1.00 62.12 H new ATOM 0 HB2 PHE A 321 1.132 0.643 -5.756 1.00 40.12 H new ATOM 0 HB3 PHE A 321 2.402 -0.088 -4.795 1.00 40.12 H new ATOM 0 HD1 PHE A 321 -0.338 -0.832 -7.179 1.00 2.41 H new ATOM 0 HD2 PHE A 321 3.146 -2.311 -5.224 1.00 55.40 H new ATOM 0 HE1 PHE A 321 -0.327 -2.778 -8.675 1.00 72.13 H new ATOM 0 HE2 PHE A 321 3.160 -4.258 -6.720 1.00 75.10 H new ATOM 0 HZ PHE A 321 1.426 -4.494 -8.453 1.00 32.44 H new ATOM 386 N HIS A 322 0.319 -2.483 -2.795 1.00 31.11 N ATOM 387 CA HIS A 322 0.758 -3.493 -1.837 1.00 71.33 C ATOM 388 C HIS A 322 1.686 -4.504 -2.503 1.00 25.24 C ATOM 389 O HIS A 322 1.659 -4.704 -3.716 1.00 73.43 O ATOM 390 CB HIS A 322 -0.449 -4.211 -1.233 1.00 33.25 C ATOM 391 CG HIS A 322 -1.027 -3.513 -0.040 1.00 45.31 C ATOM 392 ND1 HIS A 322 -0.720 -3.863 1.258 1.00 44.30 N ATOM 393 CD2 HIS A 322 -1.895 -2.478 0.045 1.00 24.43 C ATOM 394 CE1 HIS A 322 -1.376 -3.075 2.091 1.00 74.33 C ATOM 395 NE2 HIS A 322 -2.096 -2.225 1.380 1.00 22.04 N ATOM 0 H HIS A 322 -0.535 -2.722 -3.299 1.00 31.11 H new ATOM 0 HA HIS A 322 1.308 -2.991 -1.041 1.00 71.33 H new ATOM 0 HB2 HIS A 322 -1.222 -4.309 -1.996 1.00 33.25 H new ATOM 0 HB3 HIS A 322 -0.154 -5.220 -0.946 1.00 33.25 H new ATOM 0 HD1 HIS A 322 -0.086 -4.613 1.532 1.00 44.30 H new ATOM 0 HD2 HIS A 322 -2.345 -1.950 -0.782 1.00 24.43 H new ATOM 0 HE1 HIS A 322 -1.331 -3.118 3.169 1.00 74.33 H new ATOM 404 N PRO A 323 2.530 -5.157 -1.690 1.00 11.12 N ATOM 405 CA PRO A 323 3.483 -6.158 -2.177 1.00 23.31 C ATOM 406 C PRO A 323 2.794 -7.435 -2.647 1.00 0.41 C ATOM 407 O PRO A 323 3.253 -8.090 -3.582 1.00 54.02 O ATOM 408 CB PRO A 323 4.357 -6.443 -0.952 1.00 13.20 C ATOM 409 CG PRO A 323 3.494 -6.108 0.214 1.00 10.51 C ATOM 410 CD PRO A 323 2.619 -4.968 -0.232 1.00 74.51 C ATOM 0 HA PRO A 323 4.041 -5.801 -3.042 1.00 23.31 H new ATOM 0 HB2 PRO A 323 4.672 -7.486 -0.925 1.00 13.20 H new ATOM 0 HB3 PRO A 323 5.263 -5.836 -0.962 1.00 13.20 H new ATOM 0 HG2 PRO A 323 2.893 -6.967 0.514 1.00 10.51 H new ATOM 0 HG3 PRO A 323 4.097 -5.823 1.076 1.00 10.51 H new ATOM 0 HD2 PRO A 323 1.637 -5.007 0.239 1.00 74.51 H new ATOM 0 HD3 PRO A 323 3.056 -4.002 0.022 1.00 74.51 H new ATOM 418 N GLU A 324 1.690 -7.781 -1.993 1.00 21.42 N ATOM 419 CA GLU A 324 0.939 -8.980 -2.345 1.00 14.12 C ATOM 420 C GLU A 324 -0.361 -8.618 -3.059 1.00 3.53 C ATOM 421 O GLU A 324 -0.884 -9.398 -3.854 1.00 30.34 O ATOM 422 CB GLU A 324 0.632 -9.804 -1.092 1.00 44.24 C ATOM 423 CG GLU A 324 1.865 -10.148 -0.274 1.00 5.30 C ATOM 424 CD GLU A 324 1.522 -10.628 1.123 1.00 62.23 C ATOM 425 OE1 GLU A 324 1.990 -10.001 2.097 1.00 54.52 O ATOM 426 OE2 GLU A 324 0.788 -11.631 1.243 1.00 61.32 O ATOM 0 H GLU A 324 1.296 -7.249 -1.217 1.00 21.42 H new ATOM 0 HA GLU A 324 1.552 -9.575 -3.021 1.00 14.12 H new ATOM 0 HB2 GLU A 324 -0.067 -9.250 -0.465 1.00 44.24 H new ATOM 0 HB3 GLU A 324 0.133 -10.727 -1.387 1.00 44.24 H new ATOM 0 HG2 GLU A 324 2.435 -10.921 -0.790 1.00 5.30 H new ATOM 0 HG3 GLU A 324 2.508 -9.270 -0.205 1.00 5.30 H new ATOM 434 N ARG A 325 -0.876 -7.427 -2.769 1.00 30.33 N ATOM 435 CA ARG A 325 -2.115 -6.961 -3.380 1.00 12.32 C ATOM 436 C ARG A 325 -1.861 -5.741 -4.262 1.00 22.33 C ATOM 437 O ARG A 325 -0.860 -5.038 -4.116 1.00 54.43 O ATOM 438 CB ARG A 325 -3.144 -6.618 -2.301 1.00 74.34 C ATOM 439 CG ARG A 325 -3.912 -7.825 -1.788 1.00 34.32 C ATOM 440 CD ARG A 325 -5.198 -8.040 -2.571 1.00 33.11 C ATOM 441 NE ARG A 325 -6.061 -9.038 -1.943 1.00 14.23 N ATOM 442 CZ ARG A 325 -7.022 -9.690 -2.589 1.00 21.13 C ATOM 443 NH1 ARG A 325 -7.241 -9.451 -3.874 1.00 23.21 N ATOM 444 NH2 ARG A 325 -7.765 -10.583 -1.948 1.00 44.01 N ATOM 0 H ARG A 325 -0.454 -6.768 -2.115 1.00 30.33 H new ATOM 0 HA ARG A 325 -2.507 -7.764 -4.004 1.00 12.32 H new ATOM 0 HB2 ARG A 325 -2.635 -6.139 -1.464 1.00 74.34 H new ATOM 0 HB3 ARG A 325 -3.851 -5.892 -2.702 1.00 74.34 H new ATOM 0 HG2 ARG A 325 -3.286 -8.714 -1.862 1.00 34.32 H new ATOM 0 HG3 ARG A 325 -4.146 -7.687 -0.732 1.00 34.32 H new ATOM 0 HD2 ARG A 325 -5.736 -7.095 -2.652 1.00 33.11 H new ATOM 0 HD3 ARG A 325 -4.956 -8.357 -3.586 1.00 33.11 H new ATOM 0 HE ARG A 325 -5.918 -9.246 -0.955 1.00 14.23 H new ATOM 0 HH11 ARG A 325 -6.671 -8.765 -4.370 1.00 23.21 H new ATOM 0 HH12 ARG A 325 -7.979 -9.953 -4.367 1.00 23.21 H new ATOM 0 HH21 ARG A 325 -7.599 -10.769 -0.959 1.00 44.01 H new ATOM 0 HH22 ARG A 325 -8.503 -11.083 -2.444 1.00 44.01 H new ATOM 458 N PRO A 326 -2.786 -5.485 -5.198 1.00 44.40 N ATOM 459 CA PRO A 326 -2.683 -4.351 -6.121 1.00 53.35 C ATOM 460 C PRO A 326 -2.882 -3.011 -5.418 1.00 74.23 C ATOM 461 O PRO A 326 -2.917 -2.944 -4.190 1.00 13.21 O ATOM 462 CB PRO A 326 -3.816 -4.603 -7.120 1.00 65.34 C ATOM 463 CG PRO A 326 -4.805 -5.428 -6.371 1.00 4.40 C ATOM 464 CD PRO A 326 -4.002 -6.281 -5.429 1.00 23.14 C ATOM 0 HA PRO A 326 -1.697 -4.288 -6.580 1.00 53.35 H new ATOM 0 HB2 PRO A 326 -4.259 -3.667 -7.461 1.00 65.34 H new ATOM 0 HB3 PRO A 326 -3.454 -5.126 -8.005 1.00 65.34 H new ATOM 0 HG2 PRO A 326 -5.506 -4.797 -5.825 1.00 4.40 H new ATOM 0 HG3 PRO A 326 -5.394 -6.044 -7.050 1.00 4.40 H new ATOM 0 HD2 PRO A 326 -4.541 -6.470 -4.500 1.00 23.14 H new ATOM 0 HD3 PRO A 326 -3.769 -7.252 -5.866 1.00 23.14 H new ATOM 472 N SER A 327 -3.012 -1.948 -6.206 1.00 71.45 N ATOM 473 CA SER A 327 -3.204 -0.611 -5.659 1.00 0.34 C ATOM 474 C SER A 327 -4.434 -0.563 -4.759 1.00 55.34 C ATOM 475 O SER A 327 -5.099 0.470 -4.700 1.00 13.44 O ATOM 476 CB SER A 327 -3.345 0.410 -6.789 1.00 44.33 C ATOM 477 OG SER A 327 -2.080 0.738 -7.341 1.00 35.30 O ATOM 0 H SER A 327 -2.988 -1.987 -7.225 1.00 71.45 H new ATOM 0 HA SER A 327 -2.328 -0.362 -5.061 1.00 0.34 H new ATOM 0 HB2 SER A 327 -3.992 0.008 -7.568 1.00 44.33 H new ATOM 0 HB3 SER A 327 -3.825 1.312 -6.410 1.00 44.33 H new ATOM 0 HG SER A 327 -2.197 1.391 -8.062 1.00 35.30 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.817 -0.499 2.542 1.00 15.02 ZN