USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 455 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 137:sc= 1.1 (180deg=0.462) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 2:sc= -3.84! USER MOD Single : A 8 THR OG1 : rot 161:sc= 1.46 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 85:sc= 0.397 USER MOD Single : A 17 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.6) USER MOD Single : A 19 GLN : amide:sc= -0.18 K(o=-0.18,f=-4!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.44) USER MOD Single : A 44 LYS NZ :NH3+ -148:sc= 1.52 (180deg=0.491) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0.0263 K(o=0.026,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.027 7.445 14.590 1.00 0.00 N ATOM 2 CA MET A 1 -3.644 7.858 14.278 1.00 0.00 C ATOM 3 C MET A 1 -3.563 8.263 12.794 1.00 0.00 C ATOM 4 O MET A 1 -3.810 7.428 11.920 1.00 0.00 O ATOM 5 CB MET A 1 -2.636 6.717 14.594 1.00 0.00 C ATOM 6 CG MET A 1 -2.636 6.236 16.058 1.00 0.00 C ATOM 7 SD MET A 1 -4.174 5.402 16.522 1.00 0.00 S ATOM 8 CE MET A 1 -3.865 4.924 18.222 1.00 0.00 C ATOM 0 H1 MET A 1 -5.009 6.587 15.178 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.509 8.208 15.106 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.538 7.248 13.706 1.00 0.00 H new ATOM 0 HA MET A 1 -3.376 8.711 14.902 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.858 5.867 13.948 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.633 7.058 14.339 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.798 5.556 16.212 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.478 7.090 16.716 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.737 4.403 18.618 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.999 4.264 18.263 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.671 5.814 18.821 1.00 0.00 H new ATOM 20 N SER A 2 -3.226 9.544 12.537 1.00 0.00 N ATOM 21 CA SER A 2 -3.131 10.115 11.178 1.00 0.00 C ATOM 22 C SER A 2 -2.022 9.413 10.359 1.00 0.00 C ATOM 23 O SER A 2 -0.830 9.630 10.605 1.00 0.00 O ATOM 24 CB SER A 2 -2.864 11.636 11.277 1.00 0.00 C ATOM 25 OG SER A 2 -3.862 12.272 12.063 1.00 0.00 O ATOM 0 H SER A 2 -3.010 10.216 13.273 1.00 0.00 H new ATOM 0 HA SER A 2 -4.075 9.952 10.658 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.882 11.810 11.717 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.847 12.073 10.279 1.00 0.00 H new ATOM 0 HG SER A 2 -3.675 13.233 12.115 1.00 0.00 H new ATOM 31 N GLY A 3 -2.441 8.542 9.416 1.00 0.00 N ATOM 32 CA GLY A 3 -1.522 7.774 8.572 1.00 0.00 C ATOM 33 C GLY A 3 -1.472 8.305 7.153 1.00 0.00 C ATOM 34 O GLY A 3 -2.474 8.837 6.651 1.00 0.00 O ATOM 0 H GLY A 3 -3.426 8.357 9.224 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.522 7.804 9.005 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.832 6.729 8.557 1.00 0.00 H new ATOM 38 N ALA A 4 -0.289 8.185 6.520 1.00 0.00 N ATOM 39 CA ALA A 4 -0.100 8.471 5.092 1.00 0.00 C ATOM 40 C ALA A 4 -0.754 7.345 4.273 1.00 0.00 C ATOM 41 O ALA A 4 -0.124 6.337 3.963 1.00 0.00 O ATOM 42 CB ALA A 4 1.404 8.630 4.759 1.00 0.00 C ATOM 0 H ALA A 4 0.565 7.885 6.991 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.579 9.416 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.521 8.841 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.820 9.453 5.341 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.931 7.708 5.006 1.00 0.00 H new ATOM 48 N ARG A 5 -2.050 7.512 3.999 1.00 0.00 N ATOM 49 CA ARG A 5 -2.870 6.510 3.302 1.00 0.00 C ATOM 50 C ARG A 5 -2.631 6.590 1.793 1.00 0.00 C ATOM 51 O ARG A 5 -2.462 7.683 1.237 1.00 0.00 O ATOM 52 CB ARG A 5 -4.373 6.752 3.588 1.00 0.00 C ATOM 53 CG ARG A 5 -4.752 6.825 5.076 1.00 0.00 C ATOM 54 CD ARG A 5 -6.250 7.095 5.273 1.00 0.00 C ATOM 55 NE ARG A 5 -6.590 7.336 6.689 1.00 0.00 N ATOM 56 CZ ARG A 5 -7.597 8.109 7.119 1.00 0.00 C ATOM 57 NH1 ARG A 5 -8.380 8.752 6.256 1.00 0.00 N ATOM 58 NH2 ARG A 5 -7.802 8.251 8.416 1.00 0.00 N ATOM 0 H ARG A 5 -2.567 8.353 4.256 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.585 5.523 3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.673 7.683 3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.949 5.953 3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.485 5.888 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.175 7.613 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.543 7.960 4.678 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.823 6.245 4.903 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.014 6.879 7.395 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.217 8.660 5.253 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.143 9.337 6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.196 7.774 9.083 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.566 8.838 8.750 1.00 0.00 H new ATOM 72 N CYS A 6 -2.608 5.429 1.148 1.00 0.00 N ATOM 73 CA CYS A 6 -2.549 5.316 -0.306 1.00 0.00 C ATOM 74 C CYS A 6 -3.590 4.297 -0.759 1.00 0.00 C ATOM 75 O CYS A 6 -3.782 3.260 -0.109 1.00 0.00 O ATOM 76 CB CYS A 6 -1.133 4.912 -0.747 1.00 0.00 C ATOM 77 SG CYS A 6 0.123 6.128 -0.324 1.00 0.00 S ATOM 0 H CYS A 6 -2.630 4.528 1.626 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.772 6.277 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.875 3.959 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.128 4.755 -1.826 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.427 7.113 0.321 1.00 0.00 H new ATOM 83 N ARG A 7 -4.241 4.590 -1.885 1.00 0.00 N ATOM 84 CA ARG A 7 -5.329 3.768 -2.422 1.00 0.00 C ATOM 85 C ARG A 7 -4.820 3.010 -3.644 1.00 0.00 C ATOM 86 O ARG A 7 -4.282 3.614 -4.576 1.00 0.00 O ATOM 87 CB ARG A 7 -6.542 4.654 -2.803 1.00 0.00 C ATOM 88 CG ARG A 7 -7.785 3.867 -3.289 1.00 0.00 C ATOM 89 CD ARG A 7 -8.963 4.783 -3.632 1.00 0.00 C ATOM 90 NE ARG A 7 -10.135 4.014 -4.083 1.00 0.00 N ATOM 91 CZ ARG A 7 -10.734 4.139 -5.274 1.00 0.00 C ATOM 92 NH1 ARG A 7 -10.248 4.941 -6.213 1.00 0.00 N ATOM 93 NH2 ARG A 7 -11.819 3.440 -5.525 1.00 0.00 N ATOM 0 H ARG A 7 -4.028 5.409 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.656 3.058 -1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.823 5.254 -1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.237 5.347 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.518 3.280 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.090 3.163 -2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.231 5.375 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.665 5.483 -4.412 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.523 3.329 -3.434 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.400 5.479 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.722 5.019 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.196 2.811 -4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.284 3.527 -6.429 1.00 0.00 H new ATOM 107 N THR A 8 -5.013 1.691 -3.629 1.00 0.00 N ATOM 108 CA THR A 8 -4.555 0.789 -4.680 1.00 0.00 C ATOM 109 C THR A 8 -5.342 1.011 -5.985 1.00 0.00 C ATOM 110 O THR A 8 -6.579 1.073 -5.982 1.00 0.00 O ATOM 111 CB THR A 8 -4.680 -0.684 -4.191 1.00 0.00 C ATOM 112 OG1 THR A 8 -6.017 -0.913 -3.727 1.00 0.00 O ATOM 113 CG2 THR A 8 -3.695 -0.986 -3.046 1.00 0.00 C ATOM 0 H THR A 8 -5.501 1.213 -2.871 1.00 0.00 H new ATOM 0 HA THR A 8 -3.508 1.001 -4.896 1.00 0.00 H new ATOM 0 HB THR A 8 -4.443 -1.340 -5.028 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.194 -1.877 -3.701 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.811 -2.023 -2.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.674 -0.824 -3.392 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.902 -0.325 -2.204 1.00 0.00 H new ATOM 121 N LEU A 9 -4.590 1.156 -7.083 1.00 0.00 N ATOM 122 CA LEU A 9 -5.119 1.430 -8.424 1.00 0.00 C ATOM 123 C LEU A 9 -5.494 0.119 -9.132 1.00 0.00 C ATOM 124 O LEU A 9 -6.463 0.078 -9.892 1.00 0.00 O ATOM 125 CB LEU A 9 -4.050 2.204 -9.246 1.00 0.00 C ATOM 126 CG LEU A 9 -3.648 3.603 -8.674 1.00 0.00 C ATOM 127 CD1 LEU A 9 -2.418 4.187 -9.408 1.00 0.00 C ATOM 128 CD2 LEU A 9 -4.856 4.570 -8.719 1.00 0.00 C ATOM 0 H LEU A 9 -3.573 1.084 -7.063 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.020 2.038 -8.339 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.154 1.588 -9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.424 2.339 -10.261 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.357 3.474 -7.631 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.169 5.159 -8.983 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.570 3.512 -9.291 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.647 4.302 -10.467 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.561 5.540 -8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.188 4.690 -9.750 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.671 4.162 -8.121 1.00 0.00 H new ATOM 140 N TYR A 10 -4.712 -0.952 -8.876 1.00 0.00 N ATOM 141 CA TYR A 10 -4.871 -2.263 -9.559 1.00 0.00 C ATOM 142 C TYR A 10 -4.780 -3.419 -8.537 1.00 0.00 C ATOM 143 O TYR A 10 -4.042 -3.303 -7.552 1.00 0.00 O ATOM 144 CB TYR A 10 -3.772 -2.446 -10.654 1.00 0.00 C ATOM 145 CG TYR A 10 -3.753 -1.323 -11.703 1.00 0.00 C ATOM 146 CD1 TYR A 10 -4.782 -1.209 -12.644 1.00 0.00 C ATOM 147 CD2 TYR A 10 -2.742 -0.352 -11.721 1.00 0.00 C ATOM 148 CE1 TYR A 10 -4.798 -0.181 -13.565 1.00 0.00 C ATOM 149 CE2 TYR A 10 -2.762 0.683 -12.637 1.00 0.00 C ATOM 150 CZ TYR A 10 -3.791 0.763 -13.554 1.00 0.00 C ATOM 151 OH TYR A 10 -3.814 1.795 -14.465 1.00 0.00 O ATOM 0 H TYR A 10 -3.954 -0.937 -8.193 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.852 -2.282 -10.033 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.796 -2.497 -10.172 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.929 -3.400 -11.158 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.578 -1.939 -12.650 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.934 -0.414 -11.007 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.595 -0.116 -14.291 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.977 1.425 -12.635 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.036 2.373 -14.324 1.00 0.00 H new ATOM 161 N PRO A 11 -5.555 -4.543 -8.729 1.00 0.00 N ATOM 162 CA PRO A 11 -5.324 -5.801 -7.986 1.00 0.00 C ATOM 163 C PRO A 11 -4.052 -6.513 -8.499 1.00 0.00 C ATOM 164 O PRO A 11 -3.904 -6.737 -9.709 1.00 0.00 O ATOM 165 CB PRO A 11 -6.616 -6.620 -8.251 1.00 0.00 C ATOM 166 CG PRO A 11 -7.109 -6.127 -9.581 1.00 0.00 C ATOM 167 CD PRO A 11 -6.729 -4.656 -9.646 1.00 0.00 C ATOM 0 HA PRO A 11 -5.149 -5.655 -6.920 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.409 -7.690 -8.276 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.357 -6.457 -7.468 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.652 -6.685 -10.398 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.188 -6.256 -9.670 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.472 -4.355 -10.662 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.551 -4.017 -9.322 1.00 0.00 H new ATOM 175 N PHE A 12 -3.133 -6.845 -7.582 1.00 0.00 N ATOM 176 CA PHE A 12 -1.830 -7.428 -7.931 1.00 0.00 C ATOM 177 C PHE A 12 -1.342 -8.340 -6.793 1.00 0.00 C ATOM 178 O PHE A 12 -1.394 -7.945 -5.614 1.00 0.00 O ATOM 179 CB PHE A 12 -0.807 -6.290 -8.217 1.00 0.00 C ATOM 180 CG PHE A 12 0.598 -6.762 -8.591 1.00 0.00 C ATOM 181 CD1 PHE A 12 0.819 -7.462 -9.778 1.00 0.00 C ATOM 182 CD2 PHE A 12 1.697 -6.505 -7.769 1.00 0.00 C ATOM 183 CE1 PHE A 12 2.085 -7.894 -10.121 1.00 0.00 C ATOM 184 CE2 PHE A 12 2.964 -6.938 -8.115 1.00 0.00 C ATOM 185 CZ PHE A 12 3.155 -7.630 -9.292 1.00 0.00 C ATOM 0 H PHE A 12 -3.271 -6.717 -6.580 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.930 -8.034 -8.831 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.193 -5.670 -9.026 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.737 -5.654 -7.334 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.011 -7.669 -10.437 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.555 -5.959 -6.848 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.237 -8.440 -11.040 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.802 -6.735 -7.465 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.144 -7.966 -9.565 1.00 0.00 H new ATOM 195 N SER A 13 -0.869 -9.553 -7.187 1.00 0.00 N ATOM 196 CA SER A 13 -0.312 -10.586 -6.295 1.00 0.00 C ATOM 197 C SER A 13 -1.373 -11.157 -5.333 1.00 0.00 C ATOM 198 O SER A 13 -1.938 -10.432 -4.520 1.00 0.00 O ATOM 199 CB SER A 13 0.922 -10.051 -5.525 1.00 0.00 C ATOM 200 OG SER A 13 1.944 -9.642 -6.422 1.00 0.00 O ATOM 0 H SER A 13 -0.868 -9.840 -8.166 1.00 0.00 H new ATOM 0 HA SER A 13 0.018 -11.412 -6.925 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.627 -9.210 -4.897 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.305 -10.826 -4.861 1.00 0.00 H new ATOM 0 HG SER A 13 1.776 -8.721 -6.712 1.00 0.00 H new ATOM 206 N GLY A 14 -1.641 -12.466 -5.453 1.00 0.00 N ATOM 207 CA GLY A 14 -2.522 -13.190 -4.528 1.00 0.00 C ATOM 208 C GLY A 14 -2.048 -14.619 -4.326 1.00 0.00 C ATOM 209 O GLY A 14 -2.847 -15.527 -4.061 1.00 0.00 O ATOM 0 H GLY A 14 -1.253 -13.051 -6.193 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.550 -12.674 -3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.540 -13.193 -4.918 1.00 0.00 H new ATOM 213 N GLU A 15 -0.721 -14.802 -4.441 1.00 0.00 N ATOM 214 CA GLU A 15 -0.078 -16.127 -4.467 1.00 0.00 C ATOM 215 C GLU A 15 0.436 -16.507 -3.064 1.00 0.00 C ATOM 216 O GLU A 15 0.641 -15.637 -2.204 1.00 0.00 O ATOM 217 CB GLU A 15 1.106 -16.131 -5.486 1.00 0.00 C ATOM 218 CG GLU A 15 0.821 -15.446 -6.846 1.00 0.00 C ATOM 219 CD GLU A 15 -0.401 -16.023 -7.594 1.00 0.00 C ATOM 220 OE1 GLU A 15 -0.294 -17.133 -8.157 1.00 0.00 O ATOM 221 OE2 GLU A 15 -1.472 -15.371 -7.622 1.00 0.00 O ATOM 0 H GLU A 15 -0.060 -14.029 -4.519 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.819 -16.863 -4.779 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.961 -15.638 -5.024 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.397 -17.165 -5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.662 -14.381 -6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.702 -15.541 -7.481 1.00 0.00 H new ATOM 228 N ARG A 16 0.675 -17.813 -2.859 1.00 0.00 N ATOM 229 CA ARG A 16 1.203 -18.367 -1.600 1.00 0.00 C ATOM 230 C ARG A 16 2.727 -18.503 -1.695 1.00 0.00 C ATOM 231 O ARG A 16 3.285 -19.605 -1.668 1.00 0.00 O ATOM 232 CB ARG A 16 0.507 -19.726 -1.279 1.00 0.00 C ATOM 233 CG ARG A 16 -1.023 -19.618 -1.061 1.00 0.00 C ATOM 234 CD ARG A 16 -1.387 -18.658 0.087 1.00 0.00 C ATOM 235 NE ARG A 16 -2.837 -18.446 0.219 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.428 -17.738 1.193 1.00 0.00 C ATOM 237 NH1 ARG A 16 -2.726 -17.228 2.197 1.00 0.00 N ATOM 238 NH2 ARG A 16 -4.734 -17.570 1.164 1.00 0.00 N ATOM 0 H ARG A 16 0.505 -18.523 -3.571 1.00 0.00 H new ATOM 0 HA ARG A 16 0.983 -17.689 -0.775 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.698 -20.422 -2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.961 -20.152 -0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.495 -19.274 -1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.427 -20.607 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.996 -19.056 1.024 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.898 -17.698 -0.080 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.440 -18.871 -0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.717 -17.371 2.238 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.195 -16.693 2.927 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.284 -17.976 0.407 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.196 -17.034 1.899 1.00 0.00 H new ATOM 252 N HIS A 17 3.387 -17.344 -1.866 1.00 0.00 N ATOM 253 CA HIS A 17 4.857 -17.237 -1.832 1.00 0.00 C ATOM 254 C HIS A 17 5.360 -17.226 -0.374 1.00 0.00 C ATOM 255 O HIS A 17 6.518 -17.566 -0.108 1.00 0.00 O ATOM 256 CB HIS A 17 5.332 -15.964 -2.589 1.00 0.00 C ATOM 257 CG HIS A 17 5.151 -16.035 -4.088 1.00 0.00 C ATOM 258 ND1 HIS A 17 4.503 -15.044 -4.787 1.00 0.00 N ATOM 259 CD2 HIS A 17 5.593 -16.974 -4.964 1.00 0.00 C ATOM 260 CE1 HIS A 17 4.571 -15.392 -6.060 1.00 0.00 C ATOM 261 NE2 HIS A 17 5.221 -16.556 -6.212 1.00 0.00 N ATOM 0 H HIS A 17 2.916 -16.454 -2.032 1.00 0.00 H new ATOM 0 HA HIS A 17 5.279 -18.107 -2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.784 -15.102 -2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.386 -15.795 -2.368 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.134 -17.877 -4.722 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.157 -14.814 -6.873 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.403 -17.038 -7.092 1.00 0.00 H new ATOM 269 N GLY A 18 4.470 -16.831 0.562 1.00 0.00 N ATOM 270 CA GLY A 18 4.789 -16.784 1.995 1.00 0.00 C ATOM 271 C GLY A 18 4.579 -15.394 2.574 1.00 0.00 C ATOM 272 O GLY A 18 3.461 -14.876 2.534 1.00 0.00 O ATOM 0 H GLY A 18 3.518 -16.539 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.164 -17.499 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.824 -17.089 2.147 1.00 0.00 H new ATOM 276 N GLN A 19 5.656 -14.783 3.096 1.00 0.00 N ATOM 277 CA GLN A 19 5.617 -13.409 3.640 1.00 0.00 C ATOM 278 C GLN A 19 5.614 -12.376 2.495 1.00 0.00 C ATOM 279 O GLN A 19 6.368 -12.500 1.520 1.00 0.00 O ATOM 280 CB GLN A 19 6.808 -13.167 4.616 1.00 0.00 C ATOM 281 CG GLN A 19 7.004 -11.703 5.114 1.00 0.00 C ATOM 282 CD GLN A 19 5.850 -11.102 5.949 1.00 0.00 C ATOM 283 OE1 GLN A 19 4.672 -11.412 5.764 1.00 0.00 O ATOM 284 NE2 GLN A 19 6.186 -10.204 6.862 1.00 0.00 N ATOM 0 H GLN A 19 6.575 -15.222 3.154 1.00 0.00 H new ATOM 0 HA GLN A 19 4.694 -13.287 4.207 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.674 -13.810 5.486 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.726 -13.487 4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.915 -11.664 5.712 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.166 -11.065 4.245 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.167 -9.960 7.001 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.464 -9.756 7.427 1.00 0.00 H new ATOM 293 N GLY A 20 4.724 -11.388 2.628 1.00 0.00 N ATOM 294 CA GLY A 20 4.573 -10.305 1.665 1.00 0.00 C ATOM 295 C GLY A 20 3.222 -9.633 1.822 1.00 0.00 C ATOM 296 O GLY A 20 2.323 -10.180 2.477 1.00 0.00 O ATOM 0 H GLY A 20 4.083 -11.321 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.368 -9.573 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.675 -10.695 0.652 1.00 0.00 H new ATOM 300 N LEU A 21 3.061 -8.452 1.215 1.00 0.00 N ATOM 301 CA LEU A 21 1.785 -7.722 1.223 1.00 0.00 C ATOM 302 C LEU A 21 1.119 -7.832 -0.162 1.00 0.00 C ATOM 303 O LEU A 21 1.709 -7.479 -1.186 1.00 0.00 O ATOM 304 CB LEU A 21 1.998 -6.243 1.654 1.00 0.00 C ATOM 305 CG LEU A 21 0.713 -5.352 1.763 1.00 0.00 C ATOM 306 CD1 LEU A 21 -0.392 -6.044 2.593 1.00 0.00 C ATOM 307 CD2 LEU A 21 1.063 -3.960 2.352 1.00 0.00 C ATOM 0 H LEU A 21 3.806 -7.976 0.707 1.00 0.00 H new ATOM 0 HA LEU A 21 1.115 -8.170 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.499 -6.239 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.678 -5.775 0.942 1.00 0.00 H new ATOM 0 HG LEU A 21 0.320 -5.211 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.267 -5.396 2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.667 -6.986 2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.023 -6.239 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.158 -3.356 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.493 -4.083 3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.784 -3.462 1.704 1.00 0.00 H new ATOM 319 N ARG A 22 -0.105 -8.381 -0.161 1.00 0.00 N ATOM 320 CA ARG A 22 -0.961 -8.552 -1.355 1.00 0.00 C ATOM 321 C ARG A 22 -2.072 -7.494 -1.296 1.00 0.00 C ATOM 322 O ARG A 22 -2.423 -7.033 -0.204 1.00 0.00 O ATOM 323 CB ARG A 22 -1.583 -9.990 -1.409 1.00 0.00 C ATOM 324 CG ARG A 22 -0.584 -11.152 -1.677 1.00 0.00 C ATOM 325 CD ARG A 22 0.349 -11.477 -0.498 1.00 0.00 C ATOM 326 NE ARG A 22 1.327 -12.521 -0.856 1.00 0.00 N ATOM 327 CZ ARG A 22 2.207 -13.081 -0.018 1.00 0.00 C ATOM 328 NH1 ARG A 22 2.232 -12.753 1.271 1.00 0.00 N ATOM 329 NH2 ARG A 22 3.074 -13.974 -0.482 1.00 0.00 N ATOM 0 H ARG A 22 -0.543 -8.729 0.692 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.360 -8.427 -2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.089 -10.182 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.346 -10.006 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.149 -12.048 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.024 -10.898 -2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.876 -10.574 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.243 -11.808 0.355 1.00 0.00 H new ATOM 0 HE ARG A 22 1.333 -12.843 -1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.573 -12.064 1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.910 -13.190 1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.065 -14.228 -1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.748 -14.406 0.150 1.00 0.00 H new ATOM 343 N PHE A 23 -2.635 -7.115 -2.457 1.00 0.00 N ATOM 344 CA PHE A 23 -3.643 -6.039 -2.516 1.00 0.00 C ATOM 345 C PHE A 23 -4.565 -6.156 -3.738 1.00 0.00 C ATOM 346 O PHE A 23 -4.234 -6.807 -4.736 1.00 0.00 O ATOM 347 CB PHE A 23 -2.955 -4.643 -2.467 1.00 0.00 C ATOM 348 CG PHE A 23 -1.912 -4.386 -3.571 1.00 0.00 C ATOM 349 CD1 PHE A 23 -0.577 -4.767 -3.398 1.00 0.00 C ATOM 350 CD2 PHE A 23 -2.257 -3.742 -4.763 1.00 0.00 C ATOM 351 CE1 PHE A 23 0.362 -4.526 -4.381 1.00 0.00 C ATOM 352 CE2 PHE A 23 -1.309 -3.499 -5.741 1.00 0.00 C ATOM 353 CZ PHE A 23 0.000 -3.885 -5.542 1.00 0.00 C ATOM 0 H PHE A 23 -2.412 -7.533 -3.360 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.279 -6.149 -1.638 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.725 -3.874 -2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.470 -4.529 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.277 -5.256 -2.483 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.278 -3.430 -4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.385 -4.842 -4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.594 -3.007 -6.660 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.742 -3.683 -6.300 1.00 0.00 H new ATOM 363 N ALA A 24 -5.726 -5.495 -3.615 1.00 0.00 N ATOM 364 CA ALA A 24 -6.760 -5.386 -4.651 1.00 0.00 C ATOM 365 C ALA A 24 -7.238 -3.930 -4.712 1.00 0.00 C ATOM 366 O ALA A 24 -7.349 -3.287 -3.663 1.00 0.00 O ATOM 367 CB ALA A 24 -7.934 -6.331 -4.351 1.00 0.00 C ATOM 0 H ALA A 24 -5.978 -5.003 -2.758 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.344 -5.677 -5.616 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.688 -6.233 -5.132 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.574 -7.360 -4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.373 -6.071 -3.388 1.00 0.00 H new ATOM 373 N ALA A 25 -7.536 -3.441 -5.936 1.00 0.00 N ATOM 374 CA ALA A 25 -7.914 -2.031 -6.193 1.00 0.00 C ATOM 375 C ALA A 25 -9.112 -1.593 -5.325 1.00 0.00 C ATOM 376 O ALA A 25 -10.207 -2.159 -5.437 1.00 0.00 O ATOM 377 CB ALA A 25 -8.242 -1.824 -7.677 1.00 0.00 C ATOM 0 H ALA A 25 -7.521 -4.015 -6.779 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.059 -1.412 -5.924 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.517 -0.783 -7.847 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.369 -2.072 -8.281 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.073 -2.470 -7.959 1.00 0.00 H new ATOM 383 N GLY A 26 -8.875 -0.589 -4.463 1.00 0.00 N ATOM 384 CA GLY A 26 -9.879 -0.092 -3.514 1.00 0.00 C ATOM 385 C GLY A 26 -9.519 -0.373 -2.047 1.00 0.00 C ATOM 386 O GLY A 26 -10.334 -0.132 -1.153 1.00 0.00 O ATOM 0 H GLY A 26 -7.981 -0.101 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.999 0.983 -3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.841 -0.552 -3.739 1.00 0.00 H new ATOM 390 N GLU A 27 -8.299 -0.890 -1.798 1.00 0.00 N ATOM 391 CA GLU A 27 -7.741 -1.050 -0.432 1.00 0.00 C ATOM 392 C GLU A 27 -6.844 0.147 -0.072 1.00 0.00 C ATOM 393 O GLU A 27 -6.173 0.720 -0.942 1.00 0.00 O ATOM 394 CB GLU A 27 -6.948 -2.378 -0.305 1.00 0.00 C ATOM 395 CG GLU A 27 -7.818 -3.644 -0.393 1.00 0.00 C ATOM 396 CD GLU A 27 -7.043 -4.920 -0.042 1.00 0.00 C ATOM 397 OE1 GLU A 27 -6.677 -5.078 1.137 1.00 0.00 O ATOM 398 OE2 GLU A 27 -6.783 -5.752 -0.929 1.00 0.00 O ATOM 0 H GLU A 27 -7.670 -1.209 -2.535 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.574 -1.085 0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.194 -2.414 -1.091 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.417 -2.381 0.647 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.668 -3.543 0.281 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.220 -3.734 -1.402 1.00 0.00 H new ATOM 405 N LEU A 28 -6.861 0.523 1.221 1.00 0.00 N ATOM 406 CA LEU A 28 -6.091 1.657 1.761 1.00 0.00 C ATOM 407 C LEU A 28 -4.945 1.123 2.645 1.00 0.00 C ATOM 408 O LEU A 28 -5.189 0.641 3.763 1.00 0.00 O ATOM 409 CB LEU A 28 -7.022 2.595 2.592 1.00 0.00 C ATOM 410 CG LEU A 28 -8.322 3.105 1.882 1.00 0.00 C ATOM 411 CD1 LEU A 28 -9.099 4.096 2.785 1.00 0.00 C ATOM 412 CD2 LEU A 28 -8.013 3.712 0.496 1.00 0.00 C ATOM 0 H LEU A 28 -7.417 0.041 1.927 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.671 2.232 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.315 2.067 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.441 3.463 2.902 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.967 2.242 1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.996 4.434 2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.381 3.598 3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.466 4.954 3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.939 4.055 0.034 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.332 4.555 0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.550 2.955 -0.138 1.00 0.00 H new ATOM 424 N ILE A 29 -3.704 1.171 2.121 1.00 0.00 N ATOM 425 CA ILE A 29 -2.489 0.747 2.859 1.00 0.00 C ATOM 426 C ILE A 29 -1.905 1.966 3.603 1.00 0.00 C ATOM 427 O ILE A 29 -1.774 3.054 3.019 1.00 0.00 O ATOM 428 CB ILE A 29 -1.399 0.078 1.897 1.00 0.00 C ATOM 429 CG1 ILE A 29 -1.844 -1.360 1.407 1.00 0.00 C ATOM 430 CG2 ILE A 29 0.012 0.004 2.569 1.00 0.00 C ATOM 431 CD1 ILE A 29 -3.075 -1.422 0.512 1.00 0.00 C ATOM 0 H ILE A 29 -3.512 1.504 1.176 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.770 -0.022 3.579 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.326 0.728 1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.009 -1.811 0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.030 -1.978 2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.720 -0.457 1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.350 1.010 2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.049 -0.593 3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.278 -2.459 0.244 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.933 -1.010 1.044 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.896 -0.841 -0.393 1.00 0.00 H new ATOM 443 N THR A 30 -1.596 1.775 4.896 1.00 0.00 N ATOM 444 CA THR A 30 -0.986 2.808 5.747 1.00 0.00 C ATOM 445 C THR A 30 0.538 2.778 5.573 1.00 0.00 C ATOM 446 O THR A 30 1.185 1.813 6.003 1.00 0.00 O ATOM 447 CB THR A 30 -1.347 2.572 7.258 1.00 0.00 C ATOM 448 OG1 THR A 30 -2.772 2.479 7.410 1.00 0.00 O ATOM 449 CG2 THR A 30 -0.809 3.694 8.176 1.00 0.00 C ATOM 0 H THR A 30 -1.764 0.894 5.382 1.00 0.00 H new ATOM 0 HA THR A 30 -1.375 3.781 5.446 1.00 0.00 H new ATOM 0 HB THR A 30 -0.870 1.639 7.559 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.991 2.330 8.353 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.086 3.483 9.209 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.277 3.742 8.094 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.238 4.649 7.873 1.00 0.00 H new ATOM 457 N LEU A 31 1.094 3.813 4.909 1.00 0.00 N ATOM 458 CA LEU A 31 2.548 3.980 4.770 1.00 0.00 C ATOM 459 C LEU A 31 3.163 4.252 6.152 1.00 0.00 C ATOM 460 O LEU A 31 2.846 5.268 6.789 1.00 0.00 O ATOM 461 CB LEU A 31 2.910 5.124 3.783 1.00 0.00 C ATOM 462 CG LEU A 31 2.399 4.966 2.312 1.00 0.00 C ATOM 463 CD1 LEU A 31 2.850 6.171 1.448 1.00 0.00 C ATOM 464 CD2 LEU A 31 2.847 3.612 1.699 1.00 0.00 C ATOM 0 H LEU A 31 0.549 4.549 4.459 1.00 0.00 H new ATOM 0 HA LEU A 31 2.958 3.058 4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.514 6.058 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.995 5.222 3.758 1.00 0.00 H new ATOM 0 HG LEU A 31 1.309 4.959 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.486 6.044 0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.443 7.091 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.939 6.226 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.475 3.535 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.936 3.557 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.445 2.792 2.294 1.00 0.00 H new ATOM 476 N LEU A 32 4.011 3.323 6.614 1.00 0.00 N ATOM 477 CA LEU A 32 4.654 3.400 7.939 1.00 0.00 C ATOM 478 C LEU A 32 5.801 4.405 7.947 1.00 0.00 C ATOM 479 O LEU A 32 6.070 5.040 8.970 1.00 0.00 O ATOM 480 CB LEU A 32 5.158 1.997 8.358 1.00 0.00 C ATOM 481 CG LEU A 32 4.031 0.937 8.588 1.00 0.00 C ATOM 482 CD1 LEU A 32 4.609 -0.433 8.998 1.00 0.00 C ATOM 483 CD2 LEU A 32 2.996 1.461 9.618 1.00 0.00 C ATOM 0 H LEU A 32 4.273 2.494 6.081 1.00 0.00 H new ATOM 0 HA LEU A 32 3.912 3.746 8.659 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.836 1.625 7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.739 2.094 9.275 1.00 0.00 H new ATOM 0 HG LEU A 32 3.513 0.783 7.641 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.794 -1.141 9.148 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.268 -0.800 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.173 -0.327 9.924 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.219 0.711 9.766 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.495 1.659 10.567 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.546 2.381 9.246 1.00 0.00 H new ATOM 495 N GLN A 33 6.466 4.555 6.794 1.00 0.00 N ATOM 496 CA GLN A 33 7.620 5.450 6.654 1.00 0.00 C ATOM 497 C GLN A 33 7.513 6.215 5.327 1.00 0.00 C ATOM 498 O GLN A 33 7.193 5.626 4.287 1.00 0.00 O ATOM 499 CB GLN A 33 8.922 4.612 6.720 1.00 0.00 C ATOM 500 CG GLN A 33 10.233 5.417 6.704 1.00 0.00 C ATOM 501 CD GLN A 33 11.504 4.553 6.763 1.00 0.00 C ATOM 502 OE1 GLN A 33 12.538 4.909 6.190 1.00 0.00 O ATOM 503 NE2 GLN A 33 11.454 3.434 7.475 1.00 0.00 N ATOM 0 H GLN A 33 6.220 4.061 5.936 1.00 0.00 H new ATOM 0 HA GLN A 33 7.638 6.178 7.465 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.899 4.008 7.627 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.931 3.921 5.877 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.262 6.025 5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.235 6.104 7.550 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.587 3.163 7.939 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.283 2.845 7.559 1.00 0.00 H new ATOM 512 N VAL A 34 7.800 7.531 5.385 1.00 0.00 N ATOM 513 CA VAL A 34 7.800 8.442 4.227 1.00 0.00 C ATOM 514 C VAL A 34 9.094 9.312 4.249 1.00 0.00 C ATOM 515 O VAL A 34 9.043 10.524 4.482 1.00 0.00 O ATOM 516 CB VAL A 34 6.477 9.327 4.167 1.00 0.00 C ATOM 517 CG1 VAL A 34 5.252 8.490 3.701 1.00 0.00 C ATOM 518 CG2 VAL A 34 6.179 10.019 5.533 1.00 0.00 C ATOM 0 H VAL A 34 8.043 7.998 6.258 1.00 0.00 H new ATOM 0 HA VAL A 34 7.801 7.848 3.313 1.00 0.00 H new ATOM 0 HB VAL A 34 6.655 10.109 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.367 9.126 3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.443 8.088 2.706 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.086 7.669 4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.269 10.613 5.449 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.047 9.260 6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.012 10.668 5.801 1.00 0.00 H new ATOM 528 N PRO A 35 10.299 8.693 3.997 1.00 0.00 N ATOM 529 CA PRO A 35 11.614 9.373 4.176 1.00 0.00 C ATOM 530 C PRO A 35 11.992 10.277 2.978 1.00 0.00 C ATOM 531 O PRO A 35 12.758 11.242 3.110 1.00 0.00 O ATOM 532 CB PRO A 35 12.576 8.173 4.314 1.00 0.00 C ATOM 533 CG PRO A 35 11.988 7.117 3.415 1.00 0.00 C ATOM 534 CD PRO A 35 10.479 7.299 3.484 1.00 0.00 C ATOM 0 HA PRO A 35 11.629 10.057 5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 35 13.588 8.438 4.007 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.636 7.828 5.346 1.00 0.00 H new ATOM 0 HG2 PRO A 35 12.348 7.231 2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 35 12.276 6.119 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.018 7.173 2.505 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.020 6.568 4.149 1.00 0.00 H new ATOM 542 N ASP A 36 11.384 9.973 1.831 1.00 0.00 N ATOM 543 CA ASP A 36 11.700 10.561 0.527 1.00 0.00 C ATOM 544 C ASP A 36 10.512 10.308 -0.405 1.00 0.00 C ATOM 545 O ASP A 36 9.879 9.256 -0.306 1.00 0.00 O ATOM 546 CB ASP A 36 12.999 9.920 -0.046 1.00 0.00 C ATOM 547 CG ASP A 36 13.343 10.389 -1.464 1.00 0.00 C ATOM 548 OD1 ASP A 36 13.871 11.514 -1.619 1.00 0.00 O ATOM 549 OD2 ASP A 36 13.077 9.645 -2.431 1.00 0.00 O ATOM 0 H ASP A 36 10.631 9.286 1.782 1.00 0.00 H new ATOM 0 HA ASP A 36 11.873 11.633 0.622 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.832 10.154 0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.888 8.836 -0.048 1.00 0.00 H new ATOM 554 N GLY A 37 10.230 11.263 -1.306 1.00 0.00 N ATOM 555 CA GLY A 37 9.086 11.178 -2.215 1.00 0.00 C ATOM 556 C GLY A 37 9.353 10.310 -3.449 1.00 0.00 C ATOM 557 O GLY A 37 9.271 10.797 -4.584 1.00 0.00 O ATOM 0 H GLY A 37 10.788 12.109 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.231 10.774 -1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.813 12.182 -2.539 1.00 0.00 H new ATOM 561 N GLY A 38 9.676 9.017 -3.223 1.00 0.00 N ATOM 562 CA GLY A 38 9.897 8.044 -4.293 1.00 0.00 C ATOM 563 C GLY A 38 8.950 6.863 -4.143 1.00 0.00 C ATOM 564 O GLY A 38 7.828 6.893 -4.661 1.00 0.00 O ATOM 0 H GLY A 38 9.789 8.627 -2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.744 8.519 -5.262 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.929 7.695 -4.268 1.00 0.00 H new ATOM 568 N TRP A 39 9.386 5.835 -3.401 1.00 0.00 N ATOM 569 CA TRP A 39 8.564 4.658 -3.071 1.00 0.00 C ATOM 570 C TRP A 39 8.690 4.389 -1.562 1.00 0.00 C ATOM 571 O TRP A 39 9.735 4.672 -0.957 1.00 0.00 O ATOM 572 CB TRP A 39 8.980 3.426 -3.922 1.00 0.00 C ATOM 573 CG TRP A 39 10.324 2.805 -3.580 1.00 0.00 C ATOM 574 CD1 TRP A 39 11.537 3.428 -3.492 1.00 0.00 C ATOM 575 CD2 TRP A 39 10.575 1.417 -3.324 1.00 0.00 C ATOM 576 NE1 TRP A 39 12.510 2.522 -3.161 1.00 0.00 N ATOM 577 CE2 TRP A 39 11.950 1.280 -3.061 1.00 0.00 C ATOM 578 CE3 TRP A 39 9.763 0.284 -3.285 1.00 0.00 C ATOM 579 CZ2 TRP A 39 12.534 0.054 -2.765 1.00 0.00 C ATOM 580 CZ3 TRP A 39 10.341 -0.932 -2.993 1.00 0.00 C ATOM 581 CH2 TRP A 39 11.717 -1.040 -2.735 1.00 0.00 C ATOM 0 H TRP A 39 10.327 5.795 -3.009 1.00 0.00 H new ATOM 0 HA TRP A 39 7.519 4.852 -3.312 1.00 0.00 H new ATOM 0 HB2 TRP A 39 8.211 2.661 -3.818 1.00 0.00 H new ATOM 0 HB3 TRP A 39 8.995 3.722 -4.971 1.00 0.00 H new ATOM 0 HD1 TRP A 39 11.704 4.482 -3.659 1.00 0.00 H new ATOM 0 HE1 TRP A 39 13.495 2.740 -3.013 1.00 0.00 H new ATOM 0 HE3 TRP A 39 8.703 0.358 -3.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 13.592 -0.030 -2.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 9.725 -1.818 -2.962 1.00 0.00 H new ATOM 0 HH2 TRP A 39 12.138 -2.008 -2.508 1.00 0.00 H new ATOM 592 N TRP A 40 7.618 3.862 -0.951 1.00 0.00 N ATOM 593 CA TRP A 40 7.483 3.799 0.518 1.00 0.00 C ATOM 594 C TRP A 40 7.055 2.406 0.967 1.00 0.00 C ATOM 595 O TRP A 40 6.512 1.618 0.180 1.00 0.00 O ATOM 596 CB TRP A 40 6.445 4.848 1.009 1.00 0.00 C ATOM 597 CG TRP A 40 6.650 6.225 0.424 1.00 0.00 C ATOM 598 CD1 TRP A 40 7.459 7.213 0.892 1.00 0.00 C ATOM 599 CD2 TRP A 40 6.067 6.729 -0.781 1.00 0.00 C ATOM 600 NE1 TRP A 40 7.376 8.312 0.085 1.00 0.00 N ATOM 601 CE2 TRP A 40 6.537 8.036 -0.955 1.00 0.00 C ATOM 602 CE3 TRP A 40 5.180 6.197 -1.719 1.00 0.00 C ATOM 603 CZ2 TRP A 40 6.156 8.826 -2.031 1.00 0.00 C ATOM 604 CZ3 TRP A 40 4.808 6.978 -2.790 1.00 0.00 C ATOM 605 CH2 TRP A 40 5.295 8.283 -2.940 1.00 0.00 C ATOM 0 H TRP A 40 6.823 3.469 -1.455 1.00 0.00 H new ATOM 0 HA TRP A 40 8.456 4.022 0.955 1.00 0.00 H new ATOM 0 HB2 TRP A 40 5.443 4.501 0.756 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.494 4.914 2.096 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.078 7.139 1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.862 9.196 0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.794 5.195 -1.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.527 9.834 -2.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.129 6.577 -3.528 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.983 8.870 -3.791 1.00 0.00 H new ATOM 616 N GLU A 41 7.305 2.125 2.255 1.00 0.00 N ATOM 617 CA GLU A 41 6.841 0.912 2.931 1.00 0.00 C ATOM 618 C GLU A 41 5.501 1.207 3.627 1.00 0.00 C ATOM 619 O GLU A 41 5.235 2.343 4.038 1.00 0.00 O ATOM 620 CB GLU A 41 7.884 0.420 3.972 1.00 0.00 C ATOM 621 CG GLU A 41 8.194 1.447 5.082 1.00 0.00 C ATOM 622 CD GLU A 41 8.978 0.855 6.254 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.223 0.828 6.201 1.00 0.00 O ATOM 624 OE2 GLU A 41 8.350 0.413 7.238 1.00 0.00 O ATOM 0 H GLU A 41 7.843 2.745 2.861 1.00 0.00 H new ATOM 0 HA GLU A 41 6.709 0.123 2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.518 -0.498 4.432 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.810 0.170 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.762 2.273 4.654 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.258 1.863 5.454 1.00 0.00 H new ATOM 631 N GLY A 42 4.693 0.161 3.762 1.00 0.00 N ATOM 632 CA GLY A 42 3.392 0.211 4.411 1.00 0.00 C ATOM 633 C GLY A 42 3.028 -1.128 5.006 1.00 0.00 C ATOM 634 O GLY A 42 3.800 -2.095 4.897 1.00 0.00 O ATOM 0 H GLY A 42 4.933 -0.767 3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.402 0.969 5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.633 0.509 3.688 1.00 0.00 H new ATOM 638 N GLU A 43 1.840 -1.204 5.622 1.00 0.00 N ATOM 639 CA GLU A 43 1.365 -2.431 6.274 1.00 0.00 C ATOM 640 C GLU A 43 -0.133 -2.664 6.053 1.00 0.00 C ATOM 641 O GLU A 43 -0.873 -1.785 5.586 1.00 0.00 O ATOM 642 CB GLU A 43 1.647 -2.422 7.800 1.00 0.00 C ATOM 643 CG GLU A 43 0.756 -1.470 8.643 1.00 0.00 C ATOM 644 CD GLU A 43 0.783 -1.831 10.137 1.00 0.00 C ATOM 645 OE1 GLU A 43 1.657 -1.336 10.873 1.00 0.00 O ATOM 646 OE2 GLU A 43 -0.038 -2.665 10.570 1.00 0.00 O ATOM 0 H GLU A 43 1.186 -0.423 5.682 1.00 0.00 H new ATOM 0 HA GLU A 43 1.922 -3.244 5.808 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.524 -3.436 8.180 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.690 -2.147 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.097 -0.443 8.512 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.270 -1.515 8.277 1.00 0.00 H new ATOM 653 N LYS A 44 -0.539 -3.889 6.405 1.00 0.00 N ATOM 654 CA LYS A 44 -1.935 -4.304 6.569 1.00 0.00 C ATOM 655 C LYS A 44 -2.132 -4.650 8.068 1.00 0.00 C ATOM 656 O LYS A 44 -1.157 -4.969 8.762 1.00 0.00 O ATOM 657 CB LYS A 44 -2.231 -5.522 5.626 1.00 0.00 C ATOM 658 CG LYS A 44 -3.711 -5.703 5.189 1.00 0.00 C ATOM 659 CD LYS A 44 -4.614 -6.348 6.260 1.00 0.00 C ATOM 660 CE LYS A 44 -6.086 -6.433 5.841 1.00 0.00 C ATOM 661 NZ LYS A 44 -6.928 -7.046 6.903 1.00 0.00 N ATOM 0 H LYS A 44 0.120 -4.645 6.590 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.635 -3.516 6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.619 -5.419 4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.908 -6.433 6.130 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.121 -4.729 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.739 -6.317 4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.247 -7.351 6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.539 -5.773 7.183 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.458 -5.434 5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.170 -7.020 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.711 -7.572 6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.350 -7.696 7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.313 -6.299 7.515 1.00 0.00 H new ATOM 675 N GLU A 45 -3.395 -4.586 8.537 1.00 0.00 N ATOM 676 CA GLU A 45 -3.826 -4.914 9.934 1.00 0.00 C ATOM 677 C GLU A 45 -3.239 -6.244 10.469 1.00 0.00 C ATOM 678 O GLU A 45 -3.021 -6.397 11.674 1.00 0.00 O ATOM 679 CB GLU A 45 -5.374 -5.015 9.983 1.00 0.00 C ATOM 680 CG GLU A 45 -6.121 -3.806 9.408 1.00 0.00 C ATOM 681 CD GLU A 45 -7.638 -4.031 9.351 1.00 0.00 C ATOM 682 OE1 GLU A 45 -8.085 -4.915 8.583 1.00 0.00 O ATOM 683 OE2 GLU A 45 -8.392 -3.360 10.089 1.00 0.00 O ATOM 0 H GLU A 45 -4.175 -4.297 7.946 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.449 -4.111 10.567 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.682 -5.907 9.437 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.681 -5.154 11.020 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.909 -2.927 10.017 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.749 -3.596 8.405 1.00 0.00 H new ATOM 690 N ASP A 46 -3.012 -7.203 9.557 1.00 0.00 N ATOM 691 CA ASP A 46 -2.489 -8.560 9.881 1.00 0.00 C ATOM 692 C ASP A 46 -0.971 -8.562 10.212 1.00 0.00 C ATOM 693 O ASP A 46 -0.391 -9.629 10.470 1.00 0.00 O ATOM 694 CB ASP A 46 -2.776 -9.517 8.688 1.00 0.00 C ATOM 695 CG ASP A 46 -4.273 -9.833 8.478 1.00 0.00 C ATOM 696 OD1 ASP A 46 -5.078 -8.897 8.280 1.00 0.00 O ATOM 697 OD2 ASP A 46 -4.653 -11.022 8.488 1.00 0.00 O ATOM 0 H ASP A 46 -3.185 -7.067 8.561 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.003 -8.903 10.779 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.378 -9.072 7.776 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.238 -10.451 8.848 1.00 0.00 H new ATOM 702 N GLY A 47 -0.334 -7.370 10.197 1.00 0.00 N ATOM 703 CA GLY A 47 1.113 -7.239 10.432 1.00 0.00 C ATOM 704 C GLY A 47 1.937 -7.392 9.153 1.00 0.00 C ATOM 705 O GLY A 47 3.163 -7.251 9.182 1.00 0.00 O ATOM 0 H GLY A 47 -0.807 -6.483 10.023 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.318 -6.265 10.876 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.429 -7.992 11.154 1.00 0.00 H new ATOM 709 N LEU A 48 1.250 -7.654 8.017 1.00 0.00 N ATOM 710 CA LEU A 48 1.895 -7.884 6.706 1.00 0.00 C ATOM 711 C LEU A 48 2.586 -6.601 6.217 1.00 0.00 C ATOM 712 O LEU A 48 1.925 -5.578 6.045 1.00 0.00 O ATOM 713 CB LEU A 48 0.842 -8.359 5.668 1.00 0.00 C ATOM 714 CG LEU A 48 0.153 -9.728 5.978 1.00 0.00 C ATOM 715 CD1 LEU A 48 -0.975 -10.029 4.962 1.00 0.00 C ATOM 716 CD2 LEU A 48 1.190 -10.879 6.036 1.00 0.00 C ATOM 0 H LEU A 48 0.232 -7.712 7.985 1.00 0.00 H new ATOM 0 HA LEU A 48 2.650 -8.662 6.820 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.069 -7.595 5.586 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.325 -8.429 4.694 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.306 -9.654 6.964 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.436 -10.987 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.728 -9.242 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.557 -10.070 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.680 -11.818 6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.701 -10.957 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.919 -10.673 6.819 1.00 0.00 H new ATOM 728 N ARG A 49 3.911 -6.674 6.012 1.00 0.00 N ATOM 729 CA ARG A 49 4.732 -5.526 5.584 1.00 0.00 C ATOM 730 C ARG A 49 5.083 -5.680 4.098 1.00 0.00 C ATOM 731 O ARG A 49 5.357 -6.799 3.631 1.00 0.00 O ATOM 732 CB ARG A 49 6.049 -5.453 6.410 1.00 0.00 C ATOM 733 CG ARG A 49 5.884 -5.493 7.948 1.00 0.00 C ATOM 734 CD ARG A 49 5.040 -4.336 8.517 1.00 0.00 C ATOM 735 NE ARG A 49 5.052 -4.331 9.996 1.00 0.00 N ATOM 736 CZ ARG A 49 3.976 -4.250 10.799 1.00 0.00 C ATOM 737 NH1 ARG A 49 2.744 -4.257 10.306 1.00 0.00 N ATOM 738 NH2 ARG A 49 4.147 -4.185 12.113 1.00 0.00 N ATOM 0 H ARG A 49 4.446 -7.533 6.138 1.00 0.00 H new ATOM 0 HA ARG A 49 4.162 -4.611 5.746 1.00 0.00 H new ATOM 0 HB2 ARG A 49 6.689 -6.283 6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 49 6.572 -4.534 6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.422 -6.439 8.229 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.871 -5.471 8.410 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.426 -3.386 8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.014 -4.424 8.161 1.00 0.00 H new ATOM 0 HE ARG A 49 5.963 -4.395 10.450 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.598 -4.325 9.299 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.943 -4.195 10.934 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.088 -4.197 12.506 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.337 -4.123 12.730 1.00 0.00 H new ATOM 752 N GLY A 50 5.074 -4.556 3.366 1.00 0.00 N ATOM 753 CA GLY A 50 5.499 -4.514 1.970 1.00 0.00 C ATOM 754 C GLY A 50 5.779 -3.095 1.520 1.00 0.00 C ATOM 755 O GLY A 50 5.175 -2.148 2.030 1.00 0.00 O ATOM 0 H GLY A 50 4.771 -3.653 3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.395 -5.121 1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.725 -4.951 1.339 1.00 0.00 H new ATOM 759 N TRP A 51 6.676 -2.956 0.541 1.00 0.00 N ATOM 760 CA TRP A 51 7.114 -1.662 -0.011 1.00 0.00 C ATOM 761 C TRP A 51 6.757 -1.634 -1.502 1.00 0.00 C ATOM 762 O TRP A 51 7.086 -2.569 -2.245 1.00 0.00 O ATOM 763 CB TRP A 51 8.654 -1.419 0.231 1.00 0.00 C ATOM 764 CG TRP A 51 9.447 -2.643 0.669 1.00 0.00 C ATOM 765 CD1 TRP A 51 9.889 -2.926 1.937 1.00 0.00 C ATOM 766 CD2 TRP A 51 9.855 -3.761 -0.147 1.00 0.00 C ATOM 767 NE1 TRP A 51 10.548 -4.126 1.949 1.00 0.00 N ATOM 768 CE2 TRP A 51 10.541 -4.657 0.690 1.00 0.00 C ATOM 769 CE3 TRP A 51 9.709 -4.089 -1.501 1.00 0.00 C ATOM 770 CZ2 TRP A 51 11.077 -5.856 0.223 1.00 0.00 C ATOM 771 CZ3 TRP A 51 10.242 -5.274 -1.965 1.00 0.00 C ATOM 772 CH2 TRP A 51 10.918 -6.146 -1.104 1.00 0.00 C ATOM 0 H TRP A 51 7.131 -3.754 0.097 1.00 0.00 H new ATOM 0 HA TRP A 51 6.600 -0.849 0.501 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.093 -1.033 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 51 8.768 -0.643 0.988 1.00 0.00 H new ATOM 0 HD1 TRP A 51 9.739 -2.294 2.800 1.00 0.00 H new ATOM 0 HE1 TRP A 51 10.977 -4.556 2.769 1.00 0.00 H new ATOM 0 HE3 TRP A 51 9.187 -3.424 -2.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 11.599 -6.531 0.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 10.136 -5.533 -3.008 1.00 0.00 H new ATOM 0 HH2 TRP A 51 11.323 -7.067 -1.496 1.00 0.00 H new ATOM 783 N PHE A 52 6.066 -0.566 -1.934 1.00 0.00 N ATOM 784 CA PHE A 52 5.512 -0.458 -3.296 1.00 0.00 C ATOM 785 C PHE A 52 5.825 0.918 -3.901 1.00 0.00 C ATOM 786 O PHE A 52 5.763 1.933 -3.191 1.00 0.00 O ATOM 787 CB PHE A 52 3.970 -0.706 -3.293 1.00 0.00 C ATOM 788 CG PHE A 52 3.584 -2.071 -2.736 1.00 0.00 C ATOM 789 CD1 PHE A 52 3.926 -3.236 -3.422 1.00 0.00 C ATOM 790 CD2 PHE A 52 2.922 -2.194 -1.515 1.00 0.00 C ATOM 791 CE1 PHE A 52 3.622 -4.477 -2.899 1.00 0.00 C ATOM 792 CE2 PHE A 52 2.615 -3.433 -1.000 1.00 0.00 C ATOM 793 CZ PHE A 52 2.966 -4.574 -1.692 1.00 0.00 C ATOM 0 H PHE A 52 5.875 0.248 -1.349 1.00 0.00 H new ATOM 0 HA PHE A 52 5.983 -1.225 -3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 52 3.484 0.071 -2.703 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.592 -0.616 -4.311 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.434 -3.167 -4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.647 -1.306 -0.966 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.899 -5.372 -3.437 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.099 -3.512 -0.054 1.00 0.00 H new ATOM 0 HZ PHE A 52 2.726 -5.546 -1.286 1.00 0.00 H new ATOM 803 N PRO A 53 6.222 0.957 -5.219 1.00 0.00 N ATOM 804 CA PRO A 53 6.248 2.200 -6.024 1.00 0.00 C ATOM 805 C PRO A 53 4.871 2.914 -6.059 1.00 0.00 C ATOM 806 O PRO A 53 3.819 2.264 -5.972 1.00 0.00 O ATOM 807 CB PRO A 53 6.660 1.705 -7.439 1.00 0.00 C ATOM 808 CG PRO A 53 7.420 0.443 -7.186 1.00 0.00 C ATOM 809 CD PRO A 53 6.734 -0.206 -6.007 1.00 0.00 C ATOM 0 HA PRO A 53 6.930 2.943 -5.609 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.787 1.524 -8.066 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.275 2.443 -7.954 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.402 -0.209 -8.059 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.467 0.652 -6.966 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.925 -0.863 -6.325 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.426 -0.813 -5.424 1.00 0.00 H new ATOM 817 N ALA A 54 4.913 4.248 -6.234 1.00 0.00 N ATOM 818 CA ALA A 54 3.719 5.123 -6.274 1.00 0.00 C ATOM 819 C ALA A 54 2.808 4.822 -7.487 1.00 0.00 C ATOM 820 O ALA A 54 1.655 5.256 -7.528 1.00 0.00 O ATOM 821 CB ALA A 54 4.157 6.600 -6.281 1.00 0.00 C ATOM 0 H ALA A 54 5.788 4.759 -6.354 1.00 0.00 H new ATOM 0 HA ALA A 54 3.130 4.920 -5.380 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.276 7.241 -6.310 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.731 6.814 -5.379 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.775 6.792 -7.158 1.00 0.00 H new ATOM 827 N SER A 55 3.341 4.087 -8.476 1.00 0.00 N ATOM 828 CA SER A 55 2.591 3.682 -9.674 1.00 0.00 C ATOM 829 C SER A 55 1.461 2.678 -9.330 1.00 0.00 C ATOM 830 O SER A 55 0.456 2.595 -10.041 1.00 0.00 O ATOM 831 CB SER A 55 3.553 3.087 -10.720 1.00 0.00 C ATOM 832 OG SER A 55 2.887 2.777 -11.934 1.00 0.00 O ATOM 0 H SER A 55 4.306 3.757 -8.467 1.00 0.00 H new ATOM 0 HA SER A 55 2.116 4.569 -10.093 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.358 3.795 -10.918 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.014 2.185 -10.318 1.00 0.00 H new ATOM 0 HG SER A 55 3.529 2.404 -12.573 1.00 0.00 H new ATOM 838 N TYR A 56 1.634 1.917 -8.236 1.00 0.00 N ATOM 839 CA TYR A 56 0.633 0.934 -7.774 1.00 0.00 C ATOM 840 C TYR A 56 -0.467 1.609 -6.938 1.00 0.00 C ATOM 841 O TYR A 56 -1.609 1.138 -6.921 1.00 0.00 O ATOM 842 CB TYR A 56 1.311 -0.177 -6.934 1.00 0.00 C ATOM 843 CG TYR A 56 2.258 -1.084 -7.733 1.00 0.00 C ATOM 844 CD1 TYR A 56 3.586 -0.720 -7.970 1.00 0.00 C ATOM 845 CD2 TYR A 56 1.821 -2.310 -8.252 1.00 0.00 C ATOM 846 CE1 TYR A 56 4.436 -1.543 -8.684 1.00 0.00 C ATOM 847 CE2 TYR A 56 2.671 -3.132 -8.964 1.00 0.00 C ATOM 848 CZ TYR A 56 3.977 -2.745 -9.179 1.00 0.00 C ATOM 849 OH TYR A 56 4.827 -3.564 -9.883 1.00 0.00 O ATOM 0 H TYR A 56 2.466 1.964 -7.648 1.00 0.00 H new ATOM 0 HA TYR A 56 0.175 0.491 -8.659 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.871 0.288 -6.122 1.00 0.00 H new ATOM 0 HB3 TYR A 56 0.537 -0.793 -6.476 1.00 0.00 H new ATOM 0 HD1 TYR A 56 3.955 0.221 -7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 56 0.798 -2.618 -8.092 1.00 0.00 H new ATOM 0 HE1 TYR A 56 5.460 -1.245 -8.854 1.00 0.00 H new ATOM 0 HE2 TYR A 56 2.314 -4.075 -9.351 1.00 0.00 H new ATOM 0 HH TYR A 56 4.347 -4.372 -10.161 1.00 0.00 H new ATOM 859 N VAL A 57 -0.103 2.698 -6.230 1.00 0.00 N ATOM 860 CA VAL A 57 -0.959 3.317 -5.202 1.00 0.00 C ATOM 861 C VAL A 57 -0.999 4.860 -5.352 1.00 0.00 C ATOM 862 O VAL A 57 0.042 5.528 -5.362 1.00 0.00 O ATOM 863 CB VAL A 57 -0.481 2.907 -3.748 1.00 0.00 C ATOM 864 CG1 VAL A 57 -0.765 1.407 -3.440 1.00 0.00 C ATOM 865 CG2 VAL A 57 1.031 3.236 -3.524 1.00 0.00 C ATOM 0 H VAL A 57 0.792 3.171 -6.356 1.00 0.00 H new ATOM 0 HA VAL A 57 -1.972 2.943 -5.348 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.066 3.505 -3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.421 1.171 -2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.836 1.217 -3.511 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.237 0.781 -4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.322 2.941 -2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.634 2.690 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.193 4.307 -3.650 1.00 0.00 H new ATOM 875 N GLN A 58 -2.220 5.418 -5.470 1.00 0.00 N ATOM 876 CA GLN A 58 -2.441 6.873 -5.555 1.00 0.00 C ATOM 877 C GLN A 58 -2.399 7.506 -4.146 1.00 0.00 C ATOM 878 O GLN A 58 -3.061 7.019 -3.219 1.00 0.00 O ATOM 879 CB GLN A 58 -3.796 7.175 -6.259 1.00 0.00 C ATOM 880 CG GLN A 58 -4.131 8.669 -6.458 1.00 0.00 C ATOM 881 CD GLN A 58 -3.051 9.448 -7.227 1.00 0.00 C ATOM 882 OE1 GLN A 58 -2.132 10.009 -6.633 1.00 0.00 O ATOM 883 NE2 GLN A 58 -3.136 9.464 -8.554 1.00 0.00 N ATOM 0 H GLN A 58 -3.080 4.871 -5.509 1.00 0.00 H new ATOM 0 HA GLN A 58 -1.642 7.315 -6.151 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -3.793 6.690 -7.235 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -4.596 6.717 -5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -5.077 8.752 -6.994 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -4.275 9.133 -5.482 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.909 8.990 -9.021 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.428 9.950 -9.105 1.00 0.00 H new ATOM 892 N LEU A 59 -1.616 8.587 -4.024 1.00 0.00 N ATOM 893 CA LEU A 59 -1.352 9.280 -2.754 1.00 0.00 C ATOM 894 C LEU A 59 -2.571 10.100 -2.303 1.00 0.00 C ATOM 895 O LEU A 59 -2.898 11.122 -2.919 1.00 0.00 O ATOM 896 CB LEU A 59 -0.114 10.195 -2.936 1.00 0.00 C ATOM 897 CG LEU A 59 1.188 9.467 -3.401 1.00 0.00 C ATOM 898 CD1 LEU A 59 2.341 10.473 -3.636 1.00 0.00 C ATOM 899 CD2 LEU A 59 1.580 8.352 -2.397 1.00 0.00 C ATOM 0 H LEU A 59 -1.140 9.012 -4.819 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.155 8.542 -1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.358 10.969 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.088 10.698 -1.991 1.00 0.00 H new ATOM 0 HG LEU A 59 0.989 8.988 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 59 3.233 9.936 -3.959 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.049 11.187 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 59 2.554 11.006 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 59 2.489 7.857 -2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.754 8.791 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.773 7.622 -2.330 1.00 0.00 H new ATOM 911 N LEU A 60 -3.246 9.626 -1.244 1.00 0.00 N ATOM 912 CA LEU A 60 -4.424 10.297 -0.668 1.00 0.00 C ATOM 913 C LEU A 60 -3.979 11.536 0.136 1.00 0.00 C ATOM 914 O LEU A 60 -3.196 11.377 1.095 1.00 0.00 O ATOM 915 CB LEU A 60 -5.220 9.309 0.227 1.00 0.00 C ATOM 916 CG LEU A 60 -5.692 7.994 -0.477 1.00 0.00 C ATOM 917 CD1 LEU A 60 -6.470 7.079 0.488 1.00 0.00 C ATOM 918 CD2 LEU A 60 -6.517 8.297 -1.748 1.00 0.00 C ATOM 919 OXT LEU A 60 -4.395 12.661 -0.194 1.00 0.00 O ATOM 0 H LEU A 60 -2.990 8.765 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.080 10.626 -1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.600 9.040 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.096 9.826 0.618 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.796 7.456 -0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.781 6.176 -0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.830 6.808 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.350 7.605 0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.828 7.361 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.398 8.880 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.907 8.865 -2.451 1.00 0.00 H new TER 931 LEU A 60