USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -126:sc= 0.0834 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -119:sc= -0.103 USER MOD Single : A 12 THR OG1 : rot -27:sc= 0.231 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0137 X(o=-0.014,f=-0.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 29:sc= 0.0455 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.765 0.101 -5.473 1.00 0.00 N ATOM 2 CA GLU A 1 -10.245 1.491 -5.521 1.00 0.00 C ATOM 3 C GLU A 1 -9.055 1.671 -4.581 1.00 0.00 C ATOM 4 O GLU A 1 -8.744 0.790 -3.780 1.00 0.00 O ATOM 5 CB GLU A 1 -11.373 2.449 -5.134 1.00 0.00 C ATOM 6 CG GLU A 1 -11.535 2.624 -3.632 1.00 0.00 C ATOM 7 CD GLU A 1 -12.575 3.667 -3.275 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.695 4.665 -4.015 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.269 3.487 -2.252 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.796 -0.291 -6.436 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.141 -0.483 -4.881 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.723 0.103 -5.069 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.899 1.706 -6.532 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.183 3.422 -5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.310 2.081 -5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.816 1.669 -3.187 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.577 2.909 -3.198 1.00 0.00 H new ATOM 18 N CYS A 2 -8.394 2.819 -4.690 1.00 0.00 N ATOM 19 CA CYS A 2 -7.237 3.126 -3.857 1.00 0.00 C ATOM 20 C CYS A 2 -7.396 2.549 -2.461 1.00 0.00 C ATOM 21 O CYS A 2 -8.157 3.046 -1.631 1.00 0.00 O ATOM 22 CB CYS A 2 -7.001 4.648 -3.829 1.00 0.00 C ATOM 23 SG CYS A 2 -7.231 5.487 -2.214 1.00 0.00 S ATOM 0 H CYS A 2 -8.642 3.555 -5.351 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.355 2.655 -4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.984 4.841 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.674 5.110 -4.552 1.00 0.00 H new ATOM 28 N ARG A 3 -6.662 1.480 -2.224 1.00 0.00 N ATOM 29 CA ARG A 3 -6.681 0.802 -0.950 1.00 0.00 C ATOM 30 C ARG A 3 -5.782 1.515 0.038 1.00 0.00 C ATOM 31 O ARG A 3 -4.558 1.393 -0.003 1.00 0.00 O ATOM 32 CB ARG A 3 -6.245 -0.656 -1.126 1.00 0.00 C ATOM 33 CG ARG A 3 -7.391 -1.672 -1.116 1.00 0.00 C ATOM 34 CD ARG A 3 -8.758 -1.007 -1.036 1.00 0.00 C ATOM 35 NE ARG A 3 -9.836 -1.919 -1.407 1.00 0.00 N ATOM 36 CZ ARG A 3 -11.116 -1.562 -1.464 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.474 -0.321 -1.166 1.00 0.00 N ATOM 38 NH2 ARG A 3 -12.038 -2.448 -1.819 1.00 0.00 N ATOM 0 H ARG A 3 -6.037 1.059 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.697 0.815 -0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.704 -0.748 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.545 -0.910 -0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.339 -2.282 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.268 -2.346 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.925 -0.643 -0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.777 -0.138 -1.694 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.594 -2.883 -1.635 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.767 0.362 -0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.456 -0.049 -1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.765 -3.404 -2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.019 -2.173 -1.862 1.00 0.00 H new ATOM 52 N TYR A 4 -6.416 2.260 0.923 1.00 0.00 N ATOM 53 CA TYR A 4 -5.702 3.010 1.942 1.00 0.00 C ATOM 54 C TYR A 4 -4.888 2.063 2.817 1.00 0.00 C ATOM 55 O TYR A 4 -4.571 0.944 2.414 1.00 0.00 O ATOM 56 CB TYR A 4 -6.683 3.807 2.805 1.00 0.00 C ATOM 57 CG TYR A 4 -6.213 5.213 3.116 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.210 6.197 2.135 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.773 5.554 4.389 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.781 7.481 2.415 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.343 6.836 4.676 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.350 7.795 3.686 1.00 0.00 C ATOM 63 OH TYR A 4 -4.922 9.072 3.970 1.00 0.00 O ATOM 0 H TYR A 4 -7.430 2.363 0.958 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.025 3.707 1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.644 3.859 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.848 3.273 3.741 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.548 5.955 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.767 4.805 5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.784 8.235 1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.003 7.085 5.671 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.653 9.125 4.911 1.00 0.00 H new ATOM 73 N LEU A 5 -4.556 2.520 4.012 1.00 0.00 N ATOM 74 CA LEU A 5 -3.780 1.717 4.953 1.00 0.00 C ATOM 75 C LEU A 5 -4.484 0.401 5.272 1.00 0.00 C ATOM 76 O LEU A 5 -5.646 0.385 5.677 1.00 0.00 O ATOM 77 CB LEU A 5 -3.532 2.498 6.243 1.00 0.00 C ATOM 78 CG LEU A 5 -2.059 2.656 6.626 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.931 3.228 8.030 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.335 1.321 6.525 1.00 0.00 C ATOM 0 H LEU A 5 -4.811 3.445 4.358 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.824 1.488 4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.975 3.489 6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.053 1.998 7.059 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.595 3.352 5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.877 3.333 8.285 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.413 4.205 8.070 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.411 2.556 8.742 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.289 1.453 6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.801 0.603 7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.396 0.950 5.502 1.00 0.00 H new ATOM 92 N PHE A 6 -3.762 -0.701 5.091 1.00 0.00 N ATOM 93 CA PHE A 6 -4.299 -2.029 5.364 1.00 0.00 C ATOM 94 C PHE A 6 -5.374 -2.409 4.349 1.00 0.00 C ATOM 95 O PHE A 6 -6.286 -3.177 4.657 1.00 0.00 O ATOM 96 CB PHE A 6 -4.868 -2.093 6.781 1.00 0.00 C ATOM 97 CG PHE A 6 -4.011 -2.879 7.731 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.547 -4.139 7.384 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.667 -2.360 8.969 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.756 -4.865 8.255 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.876 -3.081 9.842 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.420 -4.335 9.485 1.00 0.00 C ATOM 0 H PHE A 6 -2.799 -0.699 4.755 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.481 -2.745 5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.986 -1.079 7.163 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.862 -2.539 6.746 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.806 -4.558 6.423 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.021 -1.381 9.254 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.401 -5.846 7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.614 -2.664 10.803 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.802 -4.900 10.167 1.00 0.00 H new ATOM 112 N GLY A 7 -5.259 -1.875 3.139 1.00 0.00 N ATOM 113 CA GLY A 7 -6.223 -2.179 2.103 1.00 0.00 C ATOM 114 C GLY A 7 -5.773 -3.318 1.209 1.00 0.00 C ATOM 115 O GLY A 7 -4.619 -3.361 0.782 1.00 0.00 O ATOM 0 H GLY A 7 -4.514 -1.237 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.177 -2.437 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.392 -1.290 1.496 1.00 0.00 H new ATOM 119 N GLY A 8 -6.687 -4.240 0.920 1.00 0.00 N ATOM 120 CA GLY A 8 -6.355 -5.367 0.067 1.00 0.00 C ATOM 121 C GLY A 8 -5.916 -4.927 -1.315 1.00 0.00 C ATOM 122 O GLY A 8 -6.689 -4.313 -2.051 1.00 0.00 O ATOM 0 H GLY A 8 -7.649 -4.227 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.559 -5.950 0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.221 -6.023 -0.020 1.00 0.00 H new ATOM 126 N CYS A 9 -4.670 -5.229 -1.669 1.00 0.00 N ATOM 127 CA CYS A 9 -4.137 -4.843 -2.972 1.00 0.00 C ATOM 128 C CYS A 9 -3.512 -6.026 -3.702 1.00 0.00 C ATOM 129 O CYS A 9 -2.800 -6.833 -3.106 1.00 0.00 O ATOM 130 CB CYS A 9 -3.100 -3.730 -2.811 1.00 0.00 C ATOM 131 SG CYS A 9 -1.774 -4.101 -1.612 1.00 0.00 S ATOM 0 H CYS A 9 -4.014 -5.737 -1.076 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.972 -4.481 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.649 -3.528 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.609 -2.818 -2.500 1.00 0.00 H new ATOM 136 N LYS A 10 -3.774 -6.108 -5.005 1.00 0.00 N ATOM 137 CA LYS A 10 -3.226 -7.177 -5.829 1.00 0.00 C ATOM 138 C LYS A 10 -1.829 -6.802 -6.301 1.00 0.00 C ATOM 139 O LYS A 10 -1.004 -7.661 -6.612 1.00 0.00 O ATOM 140 CB LYS A 10 -4.133 -7.457 -7.030 1.00 0.00 C ATOM 141 CG LYS A 10 -5.596 -7.113 -6.790 1.00 0.00 C ATOM 142 CD LYS A 10 -6.487 -8.335 -6.933 1.00 0.00 C ATOM 143 CE LYS A 10 -7.958 -7.967 -6.816 1.00 0.00 C ATOM 144 NZ LYS A 10 -8.592 -7.778 -8.150 1.00 0.00 N ATOM 0 H LYS A 10 -4.363 -5.446 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.169 -8.084 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.772 -6.888 -7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.056 -8.512 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.712 -6.692 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.911 -6.347 -7.498 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.305 -8.809 -7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.231 -9.065 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.486 -8.750 -6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.058 -7.051 -6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.594 -7.528 -8.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.105 -7.014 -8.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.520 -8.660 -8.697 1.00 0.00 H new ATOM 158 N THR A 11 -1.576 -5.501 -6.326 1.00 0.00 N ATOM 159 CA THR A 11 -0.282 -4.966 -6.729 1.00 0.00 C ATOM 160 C THR A 11 -0.037 -3.632 -6.055 1.00 0.00 C ATOM 161 O THR A 11 -0.867 -3.148 -5.286 1.00 0.00 O ATOM 162 CB THR A 11 -0.197 -4.784 -8.246 1.00 0.00 C ATOM 163 OG1 THR A 11 0.228 -3.473 -8.578 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.509 -5.020 -8.956 1.00 0.00 C ATOM 0 H THR A 11 -2.259 -4.788 -6.069 1.00 0.00 H new ATOM 0 HA THR A 11 0.479 -5.684 -6.423 1.00 0.00 H new ATOM 0 HB THR A 11 0.523 -5.533 -8.577 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.468 -3.027 -9.105 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.374 -4.874 -10.028 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.846 -6.040 -8.769 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.255 -4.317 -8.585 1.00 0.00 H new ATOM 172 N THR A 12 1.098 -3.034 -6.371 1.00 0.00 N ATOM 173 CA THR A 12 1.453 -1.740 -5.811 1.00 0.00 C ATOM 174 C THR A 12 0.539 -0.651 -6.357 1.00 0.00 C ATOM 175 O THR A 12 0.237 0.325 -5.670 1.00 0.00 O ATOM 176 CB THR A 12 2.903 -1.399 -6.131 1.00 0.00 C ATOM 177 OG1 THR A 12 3.790 -2.174 -5.343 1.00 0.00 O ATOM 178 CG2 THR A 12 3.222 0.055 -5.894 1.00 0.00 C ATOM 0 H THR A 12 1.790 -3.423 -7.012 1.00 0.00 H new ATOM 0 HA THR A 12 1.331 -1.795 -4.729 1.00 0.00 H new ATOM 0 HB THR A 12 3.034 -1.621 -7.190 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.348 -2.426 -4.505 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.268 0.242 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.585 0.675 -6.525 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.044 0.301 -4.847 1.00 0.00 H new ATOM 186 N SER A 13 0.105 -0.824 -7.599 1.00 0.00 N ATOM 187 CA SER A 13 -0.768 0.141 -8.244 1.00 0.00 C ATOM 188 C SER A 13 -2.224 -0.088 -7.847 1.00 0.00 C ATOM 189 O SER A 13 -3.133 0.521 -8.410 1.00 0.00 O ATOM 190 CB SER A 13 -0.621 0.062 -9.763 1.00 0.00 C ATOM 191 OG SER A 13 -0.600 1.356 -10.340 1.00 0.00 O ATOM 0 H SER A 13 0.346 -1.628 -8.179 1.00 0.00 H new ATOM 0 HA SER A 13 -0.473 1.136 -7.911 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.298 -0.468 -10.016 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.446 -0.513 -10.182 1.00 0.00 H new ATOM 0 HG SER A 13 -0.504 1.279 -11.312 1.00 0.00 H new ATOM 197 N ASP A 14 -2.437 -0.971 -6.876 1.00 0.00 N ATOM 198 CA ASP A 14 -3.783 -1.280 -6.409 1.00 0.00 C ATOM 199 C ASP A 14 -4.096 -0.541 -5.112 1.00 0.00 C ATOM 200 O ASP A 14 -5.114 -0.800 -4.472 1.00 0.00 O ATOM 201 CB ASP A 14 -3.937 -2.786 -6.195 1.00 0.00 C ATOM 202 CG ASP A 14 -4.228 -3.527 -7.486 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.203 -2.887 -8.557 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.481 -4.749 -7.423 1.00 0.00 O ATOM 0 H ASP A 14 -1.696 -1.484 -6.398 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.487 -0.951 -7.173 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.024 -3.182 -5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.743 -2.969 -5.485 1.00 0.00 H new ATOM 209 N CYS A 15 -3.211 0.373 -4.721 1.00 0.00 N ATOM 210 CA CYS A 15 -3.401 1.133 -3.492 1.00 0.00 C ATOM 211 C CYS A 15 -3.420 2.631 -3.754 1.00 0.00 C ATOM 212 O CYS A 15 -3.188 3.090 -4.873 1.00 0.00 O ATOM 213 CB CYS A 15 -2.291 0.814 -2.489 1.00 0.00 C ATOM 214 SG CYS A 15 -1.980 -0.962 -2.249 1.00 0.00 S ATOM 0 H CYS A 15 -2.361 0.603 -5.235 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.367 0.841 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.369 1.290 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.549 1.258 -1.528 1.00 0.00 H new ATOM 219 N CYS A 16 -3.703 3.377 -2.698 1.00 0.00 N ATOM 220 CA CYS A 16 -3.765 4.824 -2.759 1.00 0.00 C ATOM 221 C CYS A 16 -2.429 5.437 -3.145 1.00 0.00 C ATOM 222 O CYS A 16 -1.680 4.870 -3.940 1.00 0.00 O ATOM 223 CB CYS A 16 -4.289 5.362 -1.432 1.00 0.00 C ATOM 224 SG CYS A 16 -5.886 4.624 -0.953 1.00 0.00 S ATOM 0 H CYS A 16 -3.896 2.993 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.458 5.114 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.555 5.167 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.400 6.444 -1.502 1.00 0.00 H new ATOM 229 N LYS A 17 -2.158 6.612 -2.614 1.00 0.00 N ATOM 230 CA LYS A 17 -0.935 7.331 -2.939 1.00 0.00 C ATOM 231 C LYS A 17 0.193 7.016 -1.975 1.00 0.00 C ATOM 232 O LYS A 17 1.181 6.378 -2.339 1.00 0.00 O ATOM 233 CB LYS A 17 -1.199 8.837 -2.949 1.00 0.00 C ATOM 234 CG LYS A 17 -1.467 9.396 -4.336 1.00 0.00 C ATOM 235 CD LYS A 17 -2.925 9.224 -4.734 1.00 0.00 C ATOM 236 CE LYS A 17 -3.848 10.009 -3.815 1.00 0.00 C ATOM 237 NZ LYS A 17 -4.903 9.143 -3.220 1.00 0.00 N ATOM 0 H LYS A 17 -2.768 7.093 -1.953 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.622 7.002 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.054 9.052 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.340 9.351 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.204 10.454 -4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.829 8.892 -5.062 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.064 9.557 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.190 8.167 -4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.263 10.469 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.316 10.819 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.512 9.714 -2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.477 8.724 -3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.457 8.385 -2.665 1.00 0.00 H new ATOM 251 N HIS A 18 0.054 7.500 -0.752 1.00 0.00 N ATOM 252 CA HIS A 18 1.072 7.304 0.260 1.00 0.00 C ATOM 253 C HIS A 18 1.330 5.829 0.531 1.00 0.00 C ATOM 254 O HIS A 18 2.308 5.471 1.186 1.00 0.00 O ATOM 255 CB HIS A 18 0.678 8.015 1.556 1.00 0.00 C ATOM 256 CG HIS A 18 0.690 9.508 1.449 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.068 10.178 0.304 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.363 10.464 2.351 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.973 11.480 0.507 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.547 11.680 1.740 1.00 0.00 N ATOM 0 H HIS A 18 -0.757 8.033 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 18 1.997 7.736 -0.122 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.319 7.688 1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.361 7.711 2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.021 10.300 3.362 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.205 12.250 -0.214 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.381 12.590 2.169 1.00 0.00 H new ATOM 269 N LEU A 19 0.440 4.979 0.042 1.00 0.00 N ATOM 270 CA LEU A 19 0.567 3.544 0.258 1.00 0.00 C ATOM 271 C LEU A 19 1.249 2.829 -0.898 1.00 0.00 C ATOM 272 O LEU A 19 1.252 3.300 -2.035 1.00 0.00 O ATOM 273 CB LEU A 19 -0.807 2.926 0.487 1.00 0.00 C ATOM 274 CG LEU A 19 -1.395 3.190 1.866 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.734 3.895 1.746 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.530 1.891 2.636 1.00 0.00 C ATOM 0 H LEU A 19 -0.375 5.255 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 19 1.195 3.417 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.494 3.310 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.737 1.849 0.336 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.719 3.844 2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.140 4.076 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.600 4.846 1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.425 3.270 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.952 2.094 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.187 1.212 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.548 1.432 2.749 1.00 0.00 H new ATOM 288 N GLY A 20 1.808 1.669 -0.578 1.00 0.00 N ATOM 289 CA GLY A 20 2.477 0.845 -1.563 1.00 0.00 C ATOM 290 C GLY A 20 2.303 -0.627 -1.247 1.00 0.00 C ATOM 291 O GLY A 20 2.629 -1.072 -0.145 1.00 0.00 O ATOM 0 H GLY A 20 1.808 1.280 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.076 1.058 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.538 1.092 -1.589 1.00 0.00 H new ATOM 295 N CYS A 21 1.771 -1.383 -2.202 1.00 0.00 N ATOM 296 CA CYS A 21 1.543 -2.805 -2.000 1.00 0.00 C ATOM 297 C CYS A 21 2.864 -3.548 -1.832 1.00 0.00 C ATOM 298 O CYS A 21 3.750 -3.458 -2.680 1.00 0.00 O ATOM 299 CB CYS A 21 0.745 -3.384 -3.168 1.00 0.00 C ATOM 300 SG CYS A 21 -0.262 -4.846 -2.745 1.00 0.00 S ATOM 0 H CYS A 21 1.491 -1.034 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 21 0.965 -2.934 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.089 -2.609 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.437 -3.653 -3.966 1.00 0.00 H new ATOM 305 N LYS A 22 2.990 -4.274 -0.726 1.00 0.00 N ATOM 306 CA LYS A 22 4.206 -5.024 -0.438 1.00 0.00 C ATOM 307 C LYS A 22 4.231 -6.346 -1.198 1.00 0.00 C ATOM 308 O LYS A 22 3.676 -7.345 -0.741 1.00 0.00 O ATOM 309 CB LYS A 22 4.325 -5.283 1.065 1.00 0.00 C ATOM 310 CG LYS A 22 4.448 -4.012 1.890 1.00 0.00 C ATOM 311 CD LYS A 22 3.959 -4.224 3.314 1.00 0.00 C ATOM 312 CE LYS A 22 5.023 -3.846 4.331 1.00 0.00 C ATOM 313 NZ LYS A 22 4.781 -4.489 5.652 1.00 0.00 N ATOM 0 H LYS A 22 2.264 -4.359 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 22 5.056 -4.425 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.451 -5.841 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.195 -5.913 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.488 -3.686 1.906 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.871 -3.215 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.063 -3.627 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.678 -5.268 3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.004 -4.141 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.041 -2.763 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.528 -4.206 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.856 -4.188 6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.789 -5.523 5.541 1.00 0.00 H new ATOM 327 N PHE A 23 4.882 -6.344 -2.356 1.00 0.00 N ATOM 328 CA PHE A 23 4.985 -7.544 -3.176 1.00 0.00 C ATOM 329 C PHE A 23 3.657 -8.290 -3.223 1.00 0.00 C ATOM 330 O PHE A 23 3.588 -9.479 -2.915 1.00 0.00 O ATOM 331 CB PHE A 23 6.079 -8.461 -2.630 1.00 0.00 C ATOM 332 CG PHE A 23 7.045 -8.933 -3.678 1.00 0.00 C ATOM 333 CD1 PHE A 23 6.586 -9.476 -4.867 1.00 0.00 C ATOM 334 CD2 PHE A 23 8.412 -8.832 -3.474 1.00 0.00 C ATOM 335 CE1 PHE A 23 7.472 -9.912 -5.833 1.00 0.00 C ATOM 336 CE2 PHE A 23 9.304 -9.266 -4.437 1.00 0.00 C ATOM 337 CZ PHE A 23 8.833 -9.806 -5.618 1.00 0.00 C ATOM 0 H PHE A 23 5.346 -5.524 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 23 5.243 -7.241 -4.191 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.630 -7.933 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.614 -9.327 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.523 -9.559 -5.041 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.785 -8.410 -2.553 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.102 -10.335 -6.755 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.367 -9.183 -4.266 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.528 -10.145 -6.372 1.00 0.00 H new ATOM 347 N ARG A 24 2.603 -7.580 -3.609 1.00 0.00 N ATOM 348 CA ARG A 24 1.272 -8.167 -3.698 1.00 0.00 C ATOM 349 C ARG A 24 0.997 -9.072 -2.501 1.00 0.00 C ATOM 350 O ARG A 24 0.259 -10.051 -2.609 1.00 0.00 O ATOM 351 CB ARG A 24 1.123 -8.961 -4.997 1.00 0.00 C ATOM 352 CG ARG A 24 1.764 -8.290 -6.200 1.00 0.00 C ATOM 353 CD ARG A 24 1.372 -8.978 -7.499 1.00 0.00 C ATOM 354 NE ARG A 24 1.170 -10.414 -7.320 1.00 0.00 N ATOM 355 CZ ARG A 24 0.520 -11.181 -8.191 1.00 0.00 C ATOM 356 NH1 ARG A 24 0.011 -10.650 -9.294 1.00 0.00 N ATOM 357 NH2 ARG A 24 0.382 -12.480 -7.961 1.00 0.00 N ATOM 0 H ARG A 24 2.645 -6.594 -3.866 1.00 0.00 H new ATOM 0 HA ARG A 24 0.545 -7.355 -3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.567 -9.947 -4.863 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.063 -9.114 -5.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.463 -7.243 -6.237 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.848 -8.306 -6.092 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.457 -8.529 -7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.148 -8.812 -8.246 1.00 0.00 H new ATOM 0 HE ARG A 24 1.548 -10.853 -6.481 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.118 -9.652 -9.476 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.487 -11.239 -9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.775 -12.893 -7.115 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.117 -13.066 -8.630 1.00 0.00 H new ATOM 371 N ASP A 25 1.596 -8.738 -1.362 1.00 0.00 N ATOM 372 CA ASP A 25 1.413 -9.522 -0.148 1.00 0.00 C ATOM 373 C ASP A 25 -0.070 -9.713 0.156 1.00 0.00 C ATOM 374 O ASP A 25 -0.606 -10.810 0.011 1.00 0.00 O ATOM 375 CB ASP A 25 2.104 -8.841 1.036 1.00 0.00 C ATOM 376 CG ASP A 25 1.633 -9.384 2.371 1.00 0.00 C ATOM 377 OD1 ASP A 25 1.640 -10.621 2.546 1.00 0.00 O ATOM 378 OD2 ASP A 25 1.254 -8.572 3.241 1.00 0.00 O ATOM 0 H ASP A 25 2.211 -7.931 -1.256 1.00 0.00 H new ATOM 0 HA ASP A 25 1.864 -10.502 -0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.182 -8.977 0.951 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.914 -7.768 0.996 1.00 0.00 H new ATOM 383 N LYS A 26 -0.728 -8.635 0.574 1.00 0.00 N ATOM 384 CA LYS A 26 -2.151 -8.688 0.891 1.00 0.00 C ATOM 385 C LYS A 26 -2.733 -7.288 1.061 1.00 0.00 C ATOM 386 O LYS A 26 -3.738 -6.949 0.440 1.00 0.00 O ATOM 387 CB LYS A 26 -2.388 -9.507 2.161 1.00 0.00 C ATOM 388 CG LYS A 26 -3.772 -10.134 2.230 1.00 0.00 C ATOM 389 CD LYS A 26 -4.726 -9.292 3.066 1.00 0.00 C ATOM 390 CE LYS A 26 -5.322 -10.096 4.210 1.00 0.00 C ATOM 391 NZ LYS A 26 -4.964 -9.524 5.538 1.00 0.00 N ATOM 0 H LYS A 26 -0.300 -7.718 0.701 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.657 -9.171 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.637 -10.295 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.245 -8.865 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.172 -10.246 1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.698 -11.134 2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.196 -8.427 3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.527 -8.910 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.407 -10.124 4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.970 -11.126 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.390 -10.101 6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.930 -9.521 5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.322 -8.550 5.604 1.00 0.00 H new ATOM 405 N TYR A 27 -2.102 -6.481 1.909 1.00 0.00 N ATOM 406 CA TYR A 27 -2.575 -5.121 2.156 1.00 0.00 C ATOM 407 C TYR A 27 -1.595 -4.081 1.630 1.00 0.00 C ATOM 408 O TYR A 27 -0.628 -4.410 0.942 1.00 0.00 O ATOM 409 CB TYR A 27 -2.807 -4.902 3.651 1.00 0.00 C ATOM 410 CG TYR A 27 -1.616 -5.263 4.510 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.476 -4.470 4.518 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.631 -6.397 5.315 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.614 -4.794 5.301 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.544 -6.727 6.103 1.00 0.00 C ATOM 415 CZ TYR A 27 0.576 -5.922 6.091 1.00 0.00 C ATOM 416 OH TYR A 27 1.662 -6.247 6.874 1.00 0.00 O ATOM 0 H TYR A 27 -1.267 -6.742 2.434 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.517 -5.000 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.062 -3.856 3.821 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.665 -5.495 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.441 -3.584 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.506 -7.030 5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.493 -4.166 5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.572 -7.610 6.724 1.00 0.00 H new ATOM 0 HH TYR A 27 1.473 -7.070 7.370 1.00 0.00 H new ATOM 426 N CYS A 28 -1.860 -2.821 1.959 1.00 0.00 N ATOM 427 CA CYS A 28 -1.013 -1.717 1.525 1.00 0.00 C ATOM 428 C CYS A 28 -0.327 -1.055 2.715 1.00 0.00 C ATOM 429 O CYS A 28 -0.960 -0.772 3.732 1.00 0.00 O ATOM 430 CB CYS A 28 -1.846 -0.679 0.768 1.00 0.00 C ATOM 431 SG CYS A 28 -2.934 -1.389 -0.509 1.00 0.00 S ATOM 0 H CYS A 28 -2.659 -2.539 2.527 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.247 -2.120 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.455 -0.126 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.174 0.039 0.299 1.00 0.00 H new ATOM 436 N ALA A 29 0.968 -0.798 2.575 1.00 0.00 N ATOM 437 CA ALA A 29 1.736 -0.155 3.632 1.00 0.00 C ATOM 438 C ALA A 29 2.423 1.094 3.102 1.00 0.00 C ATOM 439 O ALA A 29 2.852 1.132 1.949 1.00 0.00 O ATOM 440 CB ALA A 29 2.758 -1.119 4.214 1.00 0.00 C ATOM 0 H ALA A 29 1.507 -1.025 1.740 1.00 0.00 H new ATOM 0 HA ALA A 29 1.050 0.137 4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.322 -0.620 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.245 -1.987 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.441 -1.443 3.429 1.00 0.00 H new ATOM 446 N TRP A 30 2.521 2.120 3.940 1.00 0.00 N ATOM 447 CA TRP A 30 3.152 3.362 3.524 1.00 0.00 C ATOM 448 C TRP A 30 4.439 3.084 2.781 1.00 0.00 C ATOM 449 O TRP A 30 5.379 2.508 3.328 1.00 0.00 O ATOM 450 CB TRP A 30 3.426 4.271 4.709 1.00 0.00 C ATOM 451 CG TRP A 30 2.206 4.566 5.505 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.057 4.374 6.833 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.965 5.092 5.026 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.799 4.756 7.231 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.107 5.202 6.136 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.500 5.485 3.770 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.194 5.688 6.025 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.790 5.967 3.660 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.625 6.065 4.783 1.00 0.00 C ATOM 0 H TRP A 30 2.175 2.115 4.900 1.00 0.00 H new ATOM 0 HA TRP A 30 2.458 3.872 2.856 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.171 3.804 5.354 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.856 5.207 4.351 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.818 3.977 7.489 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.439 4.714 8.185 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.137 5.414 2.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.839 5.764 6.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.162 6.273 2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.629 6.446 4.664 1.00 0.00 H new ATOM 470 N ASP A 31 4.449 3.515 1.533 1.00 0.00 N ATOM 471 CA ASP A 31 5.596 3.350 0.635 1.00 0.00 C ATOM 472 C ASP A 31 6.567 2.282 1.137 1.00 0.00 C ATOM 473 O ASP A 31 7.772 2.517 1.227 1.00 0.00 O ATOM 474 CB ASP A 31 6.329 4.678 0.475 1.00 0.00 C ATOM 475 CG ASP A 31 6.631 4.999 -0.976 1.00 0.00 C ATOM 476 OD1 ASP A 31 6.161 4.250 -1.859 1.00 0.00 O ATOM 477 OD2 ASP A 31 7.333 5.999 -1.230 1.00 0.00 O ATOM 0 H ASP A 31 3.658 3.995 1.103 1.00 0.00 H new ATOM 0 HA ASP A 31 5.211 3.022 -0.330 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.725 5.478 0.903 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.261 4.646 1.039 1.00 0.00 H new ATOM 482 N PHE A 32 6.033 1.111 1.469 1.00 0.00 N ATOM 483 CA PHE A 32 6.844 0.016 1.967 1.00 0.00 C ATOM 484 C PHE A 32 6.817 -1.175 1.011 1.00 0.00 C ATOM 485 O PHE A 32 5.750 -1.636 0.608 1.00 0.00 O ATOM 486 CB PHE A 32 6.367 -0.416 3.354 1.00 0.00 C ATOM 487 CG PHE A 32 7.488 -0.726 4.306 1.00 0.00 C ATOM 488 CD1 PHE A 32 8.105 0.286 5.023 1.00 0.00 C ATOM 489 CD2 PHE A 32 7.926 -2.030 4.481 1.00 0.00 C ATOM 490 CE1 PHE A 32 9.138 0.004 5.898 1.00 0.00 C ATOM 491 CE2 PHE A 32 8.959 -2.317 5.356 1.00 0.00 C ATOM 492 CZ PHE A 32 9.564 -1.298 6.064 1.00 0.00 C ATOM 0 H PHE A 32 5.037 0.900 1.400 1.00 0.00 H new ATOM 0 HA PHE A 32 7.872 0.372 2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.749 0.375 3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.733 -1.297 3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.776 1.307 4.897 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.456 -2.830 3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.611 0.802 6.451 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.291 -3.337 5.485 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.370 -1.520 6.747 1.00 0.00 H new ATOM 502 N THR A 33 8.001 -1.670 0.662 1.00 0.00 N ATOM 503 CA THR A 33 8.118 -2.811 -0.240 1.00 0.00 C ATOM 504 C THR A 33 9.346 -3.647 0.103 1.00 0.00 C ATOM 505 O THR A 33 10.460 -3.128 0.185 1.00 0.00 O ATOM 506 CB THR A 33 8.204 -2.342 -1.692 1.00 0.00 C ATOM 507 OG1 THR A 33 9.148 -1.295 -1.828 1.00 0.00 O ATOM 508 CG2 THR A 33 6.884 -1.844 -2.241 1.00 0.00 C ATOM 0 H THR A 33 8.893 -1.299 0.990 1.00 0.00 H new ATOM 0 HA THR A 33 7.227 -3.427 -0.118 1.00 0.00 H new ATOM 0 HB THR A 33 8.506 -3.222 -2.260 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.846 -1.394 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.017 -1.527 -3.275 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.147 -2.646 -2.199 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.537 -1.000 -1.644 1.00 0.00 H new ATOM 516 N PHE A 34 9.135 -4.944 0.300 1.00 0.00 N ATOM 517 CA PHE A 34 10.223 -5.857 0.631 1.00 0.00 C ATOM 518 C PHE A 34 10.894 -5.460 1.943 1.00 0.00 C ATOM 519 O PHE A 34 10.743 -6.140 2.958 1.00 0.00 O ATOM 520 CB PHE A 34 11.258 -5.882 -0.494 1.00 0.00 C ATOM 521 CG PHE A 34 12.277 -6.976 -0.344 1.00 0.00 C ATOM 522 CD1 PHE A 34 12.178 -7.894 0.688 1.00 0.00 C ATOM 523 CD2 PHE A 34 13.333 -7.085 -1.234 1.00 0.00 C ATOM 524 CE1 PHE A 34 13.113 -8.903 0.828 1.00 0.00 C ATOM 525 CE2 PHE A 34 14.270 -8.090 -1.098 1.00 0.00 C ATOM 526 CZ PHE A 34 14.161 -9.001 -0.066 1.00 0.00 C ATOM 0 H PHE A 34 8.219 -5.387 0.236 1.00 0.00 H new ATOM 0 HA PHE A 34 9.798 -6.854 0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.744 -6.003 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 34 11.770 -4.921 -0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 34 11.362 -7.821 1.391 1.00 0.00 H new ATOM 0 HD2 PHE A 34 13.424 -6.376 -2.043 1.00 0.00 H new ATOM 0 HE1 PHE A 34 13.024 -9.614 1.636 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.088 -8.164 -1.799 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.893 -9.788 0.042 1.00 0.00 H new ATOM 536 N SER A 35 11.638 -4.360 1.914 1.00 0.00 N ATOM 537 CA SER A 35 12.334 -3.877 3.100 1.00 0.00 C ATOM 538 C SER A 35 12.819 -2.443 2.901 1.00 0.00 C ATOM 539 O SER A 35 12.171 -1.521 3.439 1.00 0.00 O ATOM 540 CB SER A 35 13.518 -4.787 3.426 1.00 0.00 C ATOM 541 OG SER A 35 13.394 -5.338 4.726 1.00 0.00 O ATOM 542 OXT SER A 35 13.843 -2.255 2.212 1.00 0.00 O ATOM 0 H SER A 35 11.774 -3.786 1.082 1.00 0.00 H new ATOM 0 HA SER A 35 11.632 -3.891 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.577 -5.590 2.691 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.447 -4.221 3.354 1.00 0.00 H new ATOM 0 HG SER A 35 14.162 -5.918 4.910 1.00 0.00 H new TER 548 SER A 35