USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 558 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 69 GLN : amide:sc= 0.879 K(o=2.9,f=-15!) USER MOD Set 1.2: A 70 LYS NZ :NH3+ -173:sc= 1.98 (180deg=0.785) USER MOD Set 2.1: A 1 ALA N :NH3+ -162:sc= 1.69! (180deg=1.04) USER MOD Set 2.2: A 56 HIS : no HE2:sc= 1.4 K(o=3.1,f=-17!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -66:sc= 1.04 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= 3.36 (180deg=1.68) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 136:sc= -0.192 USER MOD Single : A 26 HIS : no HE2:sc= -0.679 K(o=-0.68,f=-1.7) USER MOD Single : A 31 GLN : amide:sc= 0.519 K(o=0.52,f=-0.24) USER MOD Single : A 32 TYR OH : rot -135:sc= 1.1 USER MOD Single : A 33 TYR OH : rot -30:sc= 1.26 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 81:sc= 1 USER MOD Single : A 65 LYS NZ :NH3+ -176:sc= 3.49 (180deg=3.37) USER MOD Single : A 66 SER OG : rot -104:sc= 1.2 USER MOD Single : A 67 TYR OH : rot -9:sc= 1.28 USER MOD Single : A 71 ASN : amide:sc= 0.55 K(o=0.55,f=-1.1) USER MOD Single : A 76 LYS NZ :NH3+ -110:sc= -0.0628! (180deg=-2.99!) USER MOD Single : A 77 LYS NZ :NH3+ -122:sc= 0.544 (180deg=-0.418!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.577 2.983 7.829 1.00 0.00 N ATOM 2 CA ALA A 1 -5.837 3.127 6.574 1.00 0.00 C ATOM 3 C ALA A 1 -5.119 1.824 6.238 1.00 0.00 C ATOM 4 O ALA A 1 -4.590 1.153 7.128 1.00 0.00 O ATOM 5 CB ALA A 1 -4.857 4.292 6.641 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.291 3.736 7.899 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.048 2.056 7.850 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.918 3.055 8.631 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.548 3.347 5.778 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.323 4.373 5.694 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.403 5.216 6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.143 4.121 7.447 1.00 0.00 H new ATOM 13 N TYR A 2 -5.091 1.473 4.951 1.00 0.00 N ATOM 14 CA TYR A 2 -4.403 0.292 4.459 1.00 0.00 C ATOM 15 C TYR A 2 -3.035 0.694 3.933 1.00 0.00 C ATOM 16 O TYR A 2 -2.905 1.738 3.298 1.00 0.00 O ATOM 17 CB TYR A 2 -5.231 -0.371 3.362 1.00 0.00 C ATOM 18 CG TYR A 2 -6.490 -1.029 3.876 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.665 -0.270 4.016 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.496 -2.400 4.197 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.868 -0.903 4.357 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.704 -3.032 4.540 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.901 -2.296 4.530 1.00 0.00 C ATOM 24 OH TYR A 2 -10.099 -2.936 4.621 1.00 0.00 O ATOM 0 H TYR A 2 -5.553 2.011 4.218 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.273 -0.425 5.269 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.499 0.378 2.617 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.619 -1.119 2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.641 0.799 3.861 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.575 -2.964 4.180 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.768 -0.320 4.486 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.712 -4.078 4.810 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.948 -3.897 4.737 1.00 0.00 H new ATOM 34 N VAL A 3 -2.016 -0.117 4.220 1.00 0.00 N ATOM 35 CA VAL A 3 -0.644 0.160 3.834 1.00 0.00 C ATOM 36 C VAL A 3 0.032 -1.092 3.262 1.00 0.00 C ATOM 37 O VAL A 3 -0.180 -2.213 3.727 1.00 0.00 O ATOM 38 CB VAL A 3 0.128 0.775 5.013 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.534 1.171 4.549 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.571 2.036 5.546 1.00 0.00 C ATOM 0 H VAL A 3 -2.128 -0.992 4.732 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.642 0.898 3.032 1.00 0.00 H new ATOM 0 HB VAL A 3 0.171 0.029 5.807 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.083 1.607 5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.061 0.287 4.190 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.459 1.901 3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.001 2.445 6.379 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.637 2.779 4.751 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.574 1.779 5.887 1.00 0.00 H new ATOM 50 N ILE A 4 0.829 -0.846 2.219 1.00 0.00 N ATOM 51 CA ILE A 4 1.635 -1.766 1.426 1.00 0.00 C ATOM 52 C ILE A 4 2.897 -2.185 2.184 1.00 0.00 C ATOM 53 O ILE A 4 3.377 -1.437 3.035 1.00 0.00 O ATOM 54 CB ILE A 4 1.950 -1.013 0.126 1.00 0.00 C ATOM 55 CG1 ILE A 4 2.500 -1.926 -0.977 1.00 0.00 C ATOM 56 CG2 ILE A 4 2.865 0.203 0.358 1.00 0.00 C ATOM 57 CD1 ILE A 4 2.427 -1.172 -2.304 1.00 0.00 C ATOM 0 H ILE A 4 0.933 0.109 1.876 1.00 0.00 H new ATOM 0 HA ILE A 4 1.111 -2.698 1.215 1.00 0.00 H new ATOM 0 HB ILE A 4 0.992 -0.634 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.529 -2.209 -0.757 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.920 -2.848 -1.031 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.057 0.700 -0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.378 0.900 1.040 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.809 -0.129 0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.814 -1.804 -3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.391 -0.911 -2.517 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.024 -0.263 -2.239 1.00 0.00 H new ATOM 69 N THR A 5 3.432 -3.378 1.897 1.00 0.00 N ATOM 70 CA THR A 5 4.618 -3.891 2.569 1.00 0.00 C ATOM 71 C THR A 5 5.468 -4.740 1.623 1.00 0.00 C ATOM 72 O THR A 5 5.009 -5.151 0.557 1.00 0.00 O ATOM 73 CB THR A 5 4.222 -4.711 3.809 1.00 0.00 C ATOM 74 OG1 THR A 5 3.403 -5.810 3.469 1.00 0.00 O ATOM 75 CG2 THR A 5 3.512 -3.874 4.869 1.00 0.00 C ATOM 0 H THR A 5 3.051 -4.009 1.192 1.00 0.00 H new ATOM 0 HA THR A 5 5.216 -3.037 2.887 1.00 0.00 H new ATOM 0 HB THR A 5 5.161 -5.072 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.544 -5.485 3.128 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.257 -4.505 5.720 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.170 -3.070 5.198 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.602 -3.448 4.447 1.00 0.00 H new ATOM 83 N GLU A 6 6.698 -5.012 2.074 1.00 0.00 N ATOM 84 CA GLU A 6 7.723 -5.863 1.485 1.00 0.00 C ATOM 85 C GLU A 6 7.247 -6.845 0.393 1.00 0.00 C ATOM 86 O GLU A 6 7.729 -6.731 -0.734 1.00 0.00 O ATOM 87 CB GLU A 6 8.575 -6.442 2.625 1.00 0.00 C ATOM 88 CG GLU A 6 9.577 -7.506 2.181 1.00 0.00 C ATOM 89 CD GLU A 6 10.560 -7.909 3.279 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.744 -7.112 4.228 1.00 0.00 O ATOM 91 OE2 GLU A 6 11.103 -9.026 3.157 1.00 0.00 O ATOM 0 H GLU A 6 7.026 -4.598 2.946 1.00 0.00 H new ATOM 0 HA GLU A 6 8.375 -5.252 0.860 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.116 -5.628 3.108 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.913 -6.874 3.375 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.033 -8.390 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.135 -7.133 1.323 1.00 0.00 H new ATOM 98 N PRO A 7 6.321 -7.790 0.646 1.00 0.00 N ATOM 99 CA PRO A 7 5.963 -8.797 -0.348 1.00 0.00 C ATOM 100 C PRO A 7 5.423 -8.243 -1.669 1.00 0.00 C ATOM 101 O PRO A 7 5.404 -8.970 -2.658 1.00 0.00 O ATOM 102 CB PRO A 7 4.944 -9.720 0.327 1.00 0.00 C ATOM 103 CG PRO A 7 5.232 -9.537 1.814 1.00 0.00 C ATOM 104 CD PRO A 7 5.627 -8.063 1.892 1.00 0.00 C ATOM 0 HA PRO A 7 6.868 -9.323 -0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.921 -9.439 0.078 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.074 -10.757 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.358 -9.756 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.034 -10.191 2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.750 -7.425 2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.270 -7.872 2.751 1.00 0.00 H new ATOM 112 N CYS A 8 4.975 -6.983 -1.709 1.00 0.00 N ATOM 113 CA CYS A 8 4.612 -6.347 -2.966 1.00 0.00 C ATOM 114 C CYS A 8 5.815 -6.234 -3.916 1.00 0.00 C ATOM 115 O CYS A 8 5.653 -6.418 -5.123 1.00 0.00 O ATOM 116 CB CYS A 8 4.035 -4.975 -2.700 1.00 0.00 C ATOM 117 SG CYS A 8 4.136 -3.858 -4.120 1.00 0.00 S ATOM 0 H CYS A 8 4.858 -6.392 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 8 3.863 -6.973 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.991 -5.080 -2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.561 -4.526 -1.857 1.00 0.00 H new ATOM 122 N ILE A 9 7.002 -5.895 -3.392 1.00 0.00 N ATOM 123 CA ILE A 9 8.145 -5.529 -4.225 1.00 0.00 C ATOM 124 C ILE A 9 8.440 -6.635 -5.239 1.00 0.00 C ATOM 125 O ILE A 9 8.735 -7.770 -4.867 1.00 0.00 O ATOM 126 CB ILE A 9 9.362 -5.125 -3.363 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.165 -3.715 -2.771 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.654 -5.094 -4.191 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.539 -3.759 -1.383 1.00 0.00 C ATOM 0 H ILE A 9 7.191 -5.868 -2.390 1.00 0.00 H new ATOM 0 HA ILE A 9 7.898 -4.640 -4.805 1.00 0.00 H new ATOM 0 HB ILE A 9 9.444 -5.871 -2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.128 -3.207 -2.718 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.531 -3.128 -3.436 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.489 -4.806 -3.552 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.842 -6.083 -4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.550 -4.371 -5.000 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.419 -2.743 -1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.564 -4.243 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.185 -4.322 -0.710 1.00 0.00 H new ATOM 141 N GLY A 10 8.348 -6.299 -6.531 1.00 0.00 N ATOM 142 CA GLY A 10 8.383 -7.295 -7.582 1.00 0.00 C ATOM 143 C GLY A 10 8.273 -6.620 -8.941 1.00 0.00 C ATOM 144 O GLY A 10 7.228 -6.668 -9.585 1.00 0.00 O ATOM 0 H GLY A 10 8.249 -5.340 -6.864 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.310 -7.865 -7.524 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.565 -8.003 -7.451 1.00 0.00 H new ATOM 148 N THR A 11 9.383 -6.020 -9.371 1.00 0.00 N ATOM 149 CA THR A 11 9.657 -5.466 -10.692 1.00 0.00 C ATOM 150 C THR A 11 8.789 -4.273 -11.120 1.00 0.00 C ATOM 151 O THR A 11 9.355 -3.308 -11.633 1.00 0.00 O ATOM 152 CB THR A 11 9.827 -6.557 -11.773 1.00 0.00 C ATOM 153 OG1 THR A 11 10.537 -6.020 -12.872 1.00 0.00 O ATOM 154 CG2 THR A 11 8.543 -7.205 -12.304 1.00 0.00 C ATOM 0 H THR A 11 10.181 -5.900 -8.748 1.00 0.00 H new ATOM 0 HA THR A 11 10.634 -4.996 -10.582 1.00 0.00 H new ATOM 0 HB THR A 11 10.364 -7.356 -11.262 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.648 -6.710 -13.559 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.797 -7.952 -13.056 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.010 -7.683 -11.482 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.908 -6.441 -12.752 1.00 0.00 H new ATOM 162 N LYS A 12 7.456 -4.338 -11.001 1.00 0.00 N ATOM 163 CA LYS A 12 6.580 -3.215 -11.314 1.00 0.00 C ATOM 164 C LYS A 12 5.171 -3.443 -10.758 1.00 0.00 C ATOM 165 O LYS A 12 4.684 -2.655 -9.949 1.00 0.00 O ATOM 166 CB LYS A 12 6.576 -2.923 -12.833 1.00 0.00 C ATOM 167 CG LYS A 12 6.247 -1.470 -13.219 1.00 0.00 C ATOM 168 CD LYS A 12 7.096 -0.440 -12.452 1.00 0.00 C ATOM 169 CE LYS A 12 6.320 0.107 -11.242 1.00 0.00 C ATOM 170 NZ LYS A 12 7.195 0.449 -10.108 1.00 0.00 N ATOM 0 H LYS A 12 6.961 -5.172 -10.685 1.00 0.00 H new ATOM 0 HA LYS A 12 6.972 -2.325 -10.821 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.555 -3.177 -13.238 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.852 -3.582 -13.312 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.405 -1.339 -14.289 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.191 -1.278 -13.027 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.024 -0.903 -12.117 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.370 0.380 -13.116 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.763 0.993 -11.545 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.589 -0.635 -10.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.625 0.533 -9.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.908 -0.298 -9.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.672 1.354 -10.298 1.00 0.00 H new ATOM 184 N CYS A 13 4.521 -4.516 -11.216 1.00 0.00 N ATOM 185 CA CYS A 13 3.168 -4.935 -10.852 1.00 0.00 C ATOM 186 C CYS A 13 2.062 -3.919 -11.185 1.00 0.00 C ATOM 187 O CYS A 13 1.246 -4.167 -12.070 1.00 0.00 O ATOM 188 CB CYS A 13 3.075 -5.362 -9.414 1.00 0.00 C ATOM 189 SG CYS A 13 1.361 -5.766 -8.995 1.00 0.00 S ATOM 0 H CYS A 13 4.951 -5.151 -11.889 1.00 0.00 H new ATOM 0 HA CYS A 13 2.980 -5.798 -11.491 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.714 -6.228 -9.242 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.438 -4.565 -8.766 1.00 0.00 H new ATOM 194 N ALA A 14 2.012 -2.809 -10.443 1.00 0.00 N ATOM 195 CA ALA A 14 0.914 -1.849 -10.448 1.00 0.00 C ATOM 196 C ALA A 14 -0.360 -2.530 -9.922 1.00 0.00 C ATOM 197 O ALA A 14 -0.351 -3.048 -8.800 1.00 0.00 O ATOM 198 CB ALA A 14 0.780 -1.167 -11.818 1.00 0.00 C ATOM 0 H ALA A 14 2.762 -2.549 -9.802 1.00 0.00 H new ATOM 0 HA ALA A 14 1.118 -1.026 -9.764 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.046 -0.457 -11.792 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.704 -0.640 -12.054 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.587 -1.920 -12.582 1.00 0.00 H new ATOM 204 N SER A 15 -1.450 -2.537 -10.694 1.00 0.00 N ATOM 205 CA SER A 15 -2.755 -3.106 -10.366 1.00 0.00 C ATOM 206 C SER A 15 -3.519 -2.279 -9.318 1.00 0.00 C ATOM 207 O SER A 15 -4.669 -1.902 -9.538 1.00 0.00 O ATOM 208 CB SER A 15 -2.645 -4.588 -9.981 1.00 0.00 C ATOM 209 OG SER A 15 -1.859 -5.292 -10.928 1.00 0.00 O ATOM 0 H SER A 15 -1.441 -2.118 -11.624 1.00 0.00 H new ATOM 0 HA SER A 15 -3.356 -3.057 -11.274 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.200 -4.680 -8.990 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.640 -5.030 -9.926 1.00 0.00 H new ATOM 0 HG SER A 15 -1.798 -6.234 -10.666 1.00 0.00 H new ATOM 215 N CYS A 16 -2.900 -2.035 -8.161 1.00 0.00 N ATOM 216 CA CYS A 16 -3.481 -1.270 -7.059 1.00 0.00 C ATOM 217 C CYS A 16 -3.771 0.178 -7.497 1.00 0.00 C ATOM 218 O CYS A 16 -4.876 0.687 -7.291 1.00 0.00 O ATOM 219 CB CYS A 16 -2.623 -1.386 -5.807 1.00 0.00 C ATOM 220 SG CYS A 16 -0.828 -1.306 -6.014 1.00 0.00 S ATOM 0 H CYS A 16 -1.958 -2.373 -7.961 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.447 -1.696 -6.789 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.918 -0.591 -5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.864 -2.331 -5.321 1.00 0.00 H new ATOM 225 N VAL A 17 -2.805 0.844 -8.139 1.00 0.00 N ATOM 226 CA VAL A 17 -2.974 2.229 -8.582 1.00 0.00 C ATOM 227 C VAL A 17 -4.186 2.404 -9.505 1.00 0.00 C ATOM 228 O VAL A 17 -4.957 3.350 -9.352 1.00 0.00 O ATOM 229 CB VAL A 17 -1.656 2.825 -9.112 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.074 2.110 -10.332 1.00 0.00 C ATOM 231 CG2 VAL A 17 -1.820 4.318 -9.428 1.00 0.00 C ATOM 0 H VAL A 17 -1.895 0.442 -8.363 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.219 2.833 -7.709 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.941 2.680 -8.302 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.148 2.600 -10.633 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.869 1.069 -10.080 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.790 2.151 -11.153 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.876 4.717 -9.801 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.593 4.447 -10.186 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.107 4.852 -8.522 1.00 0.00 H new ATOM 241 N GLU A 18 -4.399 1.471 -10.429 1.00 0.00 N ATOM 242 CA GLU A 18 -5.457 1.541 -11.419 1.00 0.00 C ATOM 243 C GLU A 18 -6.871 1.405 -10.834 1.00 0.00 C ATOM 244 O GLU A 18 -7.826 1.556 -11.595 1.00 0.00 O ATOM 245 CB GLU A 18 -5.219 0.525 -12.532 1.00 0.00 C ATOM 246 CG GLU A 18 -3.837 0.606 -13.210 1.00 0.00 C ATOM 247 CD GLU A 18 -2.800 -0.320 -12.580 1.00 0.00 C ATOM 248 OE1 GLU A 18 -2.611 -0.227 -11.352 1.00 0.00 O ATOM 249 OE2 GLU A 18 -2.198 -1.134 -13.308 1.00 0.00 O ATOM 0 H GLU A 18 -3.827 0.630 -10.508 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.413 2.547 -11.837 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.346 -0.477 -12.121 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.988 0.657 -13.293 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.943 0.357 -14.266 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.475 1.633 -13.160 1.00 0.00 H new ATOM 256 N VAL A 19 -7.035 1.092 -9.537 1.00 0.00 N ATOM 257 CA VAL A 19 -8.352 0.790 -8.973 1.00 0.00 C ATOM 258 C VAL A 19 -8.773 1.743 -7.848 1.00 0.00 C ATOM 259 O VAL A 19 -9.968 1.849 -7.572 1.00 0.00 O ATOM 260 CB VAL A 19 -8.436 -0.700 -8.574 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.673 -1.033 -7.284 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.892 -1.167 -8.452 1.00 0.00 C ATOM 0 H VAL A 19 -6.270 1.043 -8.864 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.089 0.967 -9.757 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.949 -1.243 -9.384 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.775 -2.096 -7.065 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.618 -0.789 -7.412 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.083 -0.451 -6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.914 -2.220 -8.170 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.401 -0.577 -7.690 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.397 -1.037 -9.409 1.00 0.00 H new ATOM 272 N CYS A 20 -7.835 2.411 -7.166 1.00 0.00 N ATOM 273 CA CYS A 20 -8.201 3.192 -5.988 1.00 0.00 C ATOM 274 C CYS A 20 -9.180 4.325 -6.359 1.00 0.00 C ATOM 275 O CYS A 20 -8.904 5.096 -7.279 1.00 0.00 O ATOM 276 CB CYS A 20 -6.988 3.738 -5.289 1.00 0.00 C ATOM 277 SG CYS A 20 -7.296 4.810 -3.851 1.00 0.00 S ATOM 0 H CYS A 20 -6.843 2.425 -7.404 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.706 2.521 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.374 2.898 -4.964 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.400 4.300 -6.014 1.00 0.00 H new ATOM 282 N PRO A 21 -10.314 4.442 -5.645 1.00 0.00 N ATOM 283 CA PRO A 21 -11.326 5.473 -5.834 1.00 0.00 C ATOM 284 C PRO A 21 -10.762 6.883 -6.017 1.00 0.00 C ATOM 285 O PRO A 21 -11.283 7.649 -6.827 1.00 0.00 O ATOM 286 CB PRO A 21 -12.211 5.404 -4.584 1.00 0.00 C ATOM 287 CG PRO A 21 -12.126 3.935 -4.175 1.00 0.00 C ATOM 288 CD PRO A 21 -10.701 3.552 -4.568 1.00 0.00 C ATOM 0 HA PRO A 21 -11.871 5.283 -6.759 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -11.846 6.063 -3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.237 5.703 -4.800 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.300 3.803 -3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.866 3.327 -4.696 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.025 3.654 -3.719 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.654 2.512 -4.890 1.00 0.00 H new ATOM 296 N VAL A 22 -9.741 7.243 -5.232 1.00 0.00 N ATOM 297 CA VAL A 22 -9.156 8.578 -5.220 1.00 0.00 C ATOM 298 C VAL A 22 -7.630 8.474 -5.197 1.00 0.00 C ATOM 299 O VAL A 22 -7.014 8.998 -4.274 1.00 0.00 O ATOM 300 CB VAL A 22 -9.703 9.392 -4.026 1.00 0.00 C ATOM 301 CG1 VAL A 22 -11.167 9.794 -4.242 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.583 8.653 -2.682 1.00 0.00 C ATOM 0 H VAL A 22 -9.294 6.600 -4.578 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.438 9.111 -6.128 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.078 10.283 -3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.518 10.365 -3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.248 10.405 -5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.777 8.898 -4.356 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.985 9.279 -1.885 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.145 7.720 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.534 8.436 -2.479 1.00 0.00 H new ATOM 312 N ASP A 23 -7.057 7.796 -6.204 1.00 0.00 N ATOM 313 CA ASP A 23 -5.623 7.536 -6.390 1.00 0.00 C ATOM 314 C ASP A 23 -4.714 8.201 -5.356 1.00 0.00 C ATOM 315 O ASP A 23 -4.449 9.403 -5.423 1.00 0.00 O ATOM 316 CB ASP A 23 -5.147 7.932 -7.792 1.00 0.00 C ATOM 317 CG ASP A 23 -3.633 7.725 -7.939 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.059 6.948 -7.137 1.00 0.00 O ATOM 319 OD2 ASP A 23 -3.072 8.369 -8.852 1.00 0.00 O ATOM 0 H ASP A 23 -7.617 7.391 -6.954 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.535 6.458 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.673 7.338 -8.540 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.395 8.976 -7.982 1.00 0.00 H new ATOM 324 N CYS A 24 -4.213 7.389 -4.431 1.00 0.00 N ATOM 325 CA CYS A 24 -3.192 7.786 -3.484 1.00 0.00 C ATOM 326 C CYS A 24 -2.079 6.738 -3.433 1.00 0.00 C ATOM 327 O CYS A 24 -1.458 6.564 -2.387 1.00 0.00 O ATOM 328 CB CYS A 24 -3.830 8.028 -2.117 1.00 0.00 C ATOM 329 SG CYS A 24 -4.456 6.500 -1.381 1.00 0.00 S ATOM 0 H CYS A 24 -4.514 6.421 -4.321 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.731 8.721 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.096 8.478 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.647 8.742 -2.220 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.132 6.460 -0.123 1.00 0.00 H new ATOM 335 N ILE A 25 -1.837 6.034 -4.548 1.00 0.00 N ATOM 336 CA ILE A 25 -0.966 4.855 -4.634 1.00 0.00 C ATOM 337 C ILE A 25 0.241 5.342 -5.451 1.00 0.00 C ATOM 338 O ILE A 25 0.062 5.674 -6.621 1.00 0.00 O ATOM 339 CB ILE A 25 -1.763 3.665 -5.260 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.291 3.838 -5.169 1.00 0.00 C ATOM 341 CG2 ILE A 25 -1.474 2.292 -4.624 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.775 3.826 -3.718 1.00 0.00 C ATOM 0 H ILE A 25 -2.257 6.279 -5.445 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.618 4.463 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.415 3.686 -6.293 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.580 4.777 -5.642 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.782 3.038 -5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.071 1.528 -5.122 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -0.416 2.055 -4.735 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.731 2.320 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.858 3.951 -3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.509 2.877 -3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.304 4.642 -3.171 1.00 0.00 H new ATOM 354 N HIS A 26 1.459 5.428 -4.882 1.00 0.00 N ATOM 355 CA HIS A 26 2.537 6.166 -5.539 1.00 0.00 C ATOM 356 C HIS A 26 3.914 5.521 -5.545 1.00 0.00 C ATOM 357 O HIS A 26 4.373 5.009 -4.540 1.00 0.00 O ATOM 358 CB HIS A 26 2.657 7.469 -4.765 1.00 0.00 C ATOM 359 CG HIS A 26 1.429 8.337 -4.885 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.789 8.699 -6.050 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.656 8.766 -3.845 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.323 9.372 -5.711 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.435 9.455 -4.376 1.00 0.00 N ATOM 0 H HIS A 26 1.711 5.004 -3.989 1.00 0.00 H new ATOM 0 HA HIS A 26 2.264 6.245 -6.591 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.837 7.246 -3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.524 8.022 -5.126 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.103 8.493 -6.998 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.854 8.601 -2.796 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.029 9.788 -6.415 1.00 0.00 H new ATOM 371 N GLU A 27 4.651 5.627 -6.645 1.00 0.00 N ATOM 372 CA GLU A 27 6.018 5.139 -6.648 1.00 0.00 C ATOM 373 C GLU A 27 6.943 5.965 -5.754 1.00 0.00 C ATOM 374 O GLU A 27 6.657 7.102 -5.384 1.00 0.00 O ATOM 375 CB GLU A 27 6.530 5.018 -8.084 1.00 0.00 C ATOM 376 CG GLU A 27 6.039 3.671 -8.599 1.00 0.00 C ATOM 377 CD GLU A 27 6.273 3.530 -10.090 1.00 0.00 C ATOM 378 OE1 GLU A 27 5.353 3.893 -10.851 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.348 2.993 -10.437 1.00 0.00 O ATOM 0 H GLU A 27 4.333 6.036 -7.523 1.00 0.00 H new ATOM 0 HA GLU A 27 6.020 4.142 -6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.152 5.832 -8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.618 5.073 -8.115 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.554 2.868 -8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.976 3.563 -8.384 1.00 0.00 H new ATOM 386 N GLY A 28 8.064 5.334 -5.414 1.00 0.00 N ATOM 387 CA GLY A 28 9.113 5.856 -4.561 1.00 0.00 C ATOM 388 C GLY A 28 10.353 4.996 -4.774 1.00 0.00 C ATOM 389 O GLY A 28 11.423 5.504 -5.097 1.00 0.00 O ATOM 0 H GLY A 28 8.270 4.393 -5.748 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.323 6.897 -4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.805 5.830 -3.516 1.00 0.00 H new ATOM 393 N GLU A 29 10.163 3.683 -4.624 1.00 0.00 N ATOM 394 CA GLU A 29 11.154 2.649 -4.882 1.00 0.00 C ATOM 395 C GLU A 29 10.718 1.803 -6.086 1.00 0.00 C ATOM 396 O GLU A 29 11.378 1.812 -7.122 1.00 0.00 O ATOM 397 CB GLU A 29 11.395 1.848 -3.589 1.00 0.00 C ATOM 398 CG GLU A 29 10.141 1.213 -2.957 1.00 0.00 C ATOM 399 CD GLU A 29 10.235 1.122 -1.441 1.00 0.00 C ATOM 400 OE1 GLU A 29 10.426 2.192 -0.824 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.054 0.004 -0.916 1.00 0.00 O ATOM 0 H GLU A 29 9.273 3.300 -4.305 1.00 0.00 H new ATOM 0 HA GLU A 29 12.117 3.079 -5.159 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.114 1.056 -3.802 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.856 2.508 -2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.264 1.800 -3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.996 0.214 -3.369 1.00 0.00 H new ATOM 408 N ASP A 30 9.583 1.111 -5.954 1.00 0.00 N ATOM 409 CA ASP A 30 8.965 0.283 -6.991 1.00 0.00 C ATOM 410 C ASP A 30 7.469 0.143 -6.692 1.00 0.00 C ATOM 411 O ASP A 30 6.605 0.445 -7.514 1.00 0.00 O ATOM 412 CB ASP A 30 9.628 -1.107 -7.019 1.00 0.00 C ATOM 413 CG ASP A 30 8.904 -2.053 -7.970 1.00 0.00 C ATOM 414 OD1 ASP A 30 8.503 -1.542 -9.039 1.00 0.00 O ATOM 415 OD2 ASP A 30 8.748 -3.245 -7.615 1.00 0.00 O ATOM 0 H ASP A 30 9.048 1.113 -5.085 1.00 0.00 H new ATOM 0 HA ASP A 30 9.101 0.754 -7.965 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.669 -1.008 -7.325 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.630 -1.530 -6.015 1.00 0.00 H new ATOM 420 N GLN A 31 7.208 -0.316 -5.473 1.00 0.00 N ATOM 421 CA GLN A 31 5.906 -0.529 -4.869 1.00 0.00 C ATOM 422 C GLN A 31 5.171 0.796 -4.670 1.00 0.00 C ATOM 423 O GLN A 31 5.782 1.812 -4.332 1.00 0.00 O ATOM 424 CB GLN A 31 6.119 -1.220 -3.515 1.00 0.00 C ATOM 425 CG GLN A 31 7.045 -0.431 -2.569 1.00 0.00 C ATOM 426 CD GLN A 31 6.310 0.120 -1.357 1.00 0.00 C ATOM 427 OE1 GLN A 31 6.311 -0.479 -0.287 1.00 0.00 O ATOM 428 NE2 GLN A 31 5.666 1.268 -1.530 1.00 0.00 N ATOM 0 H GLN A 31 7.963 -0.567 -4.835 1.00 0.00 H new ATOM 0 HA GLN A 31 5.295 -1.149 -5.525 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.153 -1.363 -3.031 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.541 -2.211 -3.683 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.855 -1.080 -2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.502 0.393 -3.117 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.690 1.735 -2.437 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.147 1.683 -0.756 1.00 0.00 H new ATOM 437 N TYR A 32 3.848 0.768 -4.823 1.00 0.00 N ATOM 438 CA TYR A 32 3.021 1.959 -4.768 1.00 0.00 C ATOM 439 C TYR A 32 2.615 2.304 -3.327 1.00 0.00 C ATOM 440 O TYR A 32 1.706 1.709 -2.758 1.00 0.00 O ATOM 441 CB TYR A 32 1.821 1.786 -5.691 1.00 0.00 C ATOM 442 CG TYR A 32 2.168 1.794 -7.166 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.681 0.642 -7.789 1.00 0.00 C ATOM 444 CD2 TYR A 32 2.061 2.992 -7.896 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.123 0.700 -9.120 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.496 3.047 -9.229 1.00 0.00 C ATOM 447 CZ TYR A 32 3.043 1.906 -9.835 1.00 0.00 C ATOM 448 OH TYR A 32 3.596 1.995 -11.073 1.00 0.00 O ATOM 0 H TYR A 32 3.322 -0.090 -4.989 1.00 0.00 H new ATOM 0 HA TYR A 32 3.600 2.812 -5.122 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.324 0.846 -5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.106 2.584 -5.493 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.735 -0.288 -7.243 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.643 3.872 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.525 -0.183 -9.594 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.410 3.967 -9.788 1.00 0.00 H new ATOM 0 HH TYR A 32 4.094 2.836 -11.149 1.00 0.00 H new ATOM 458 N TYR A 33 3.288 3.303 -2.763 1.00 0.00 N ATOM 459 CA TYR A 33 3.074 3.929 -1.475 1.00 0.00 C ATOM 460 C TYR A 33 1.629 4.392 -1.398 1.00 0.00 C ATOM 461 O TYR A 33 1.270 5.330 -2.103 1.00 0.00 O ATOM 462 CB TYR A 33 4.006 5.146 -1.368 1.00 0.00 C ATOM 463 CG TYR A 33 5.378 4.816 -0.828 1.00 0.00 C ATOM 464 CD1 TYR A 33 6.413 4.368 -1.668 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.571 4.849 0.558 1.00 0.00 C ATOM 466 CE1 TYR A 33 7.633 3.947 -1.107 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.777 4.414 1.120 1.00 0.00 C ATOM 468 CZ TYR A 33 7.817 3.975 0.288 1.00 0.00 C ATOM 469 OH TYR A 33 8.993 3.589 0.858 1.00 0.00 O ATOM 0 H TYR A 33 4.074 3.732 -3.251 1.00 0.00 H new ATOM 0 HA TYR A 33 3.281 3.229 -0.665 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.113 5.598 -2.354 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.542 5.892 -0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.272 4.347 -2.739 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.782 5.213 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.430 3.602 -1.749 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.906 4.416 2.192 1.00 0.00 H new ATOM 0 HH TYR A 33 9.418 2.905 0.300 1.00 0.00 H new ATOM 479 N ILE A 34 0.818 3.750 -0.560 1.00 0.00 N ATOM 480 CA ILE A 34 -0.544 4.167 -0.333 1.00 0.00 C ATOM 481 C ILE A 34 -0.501 5.289 0.708 1.00 0.00 C ATOM 482 O ILE A 34 -0.123 5.022 1.848 1.00 0.00 O ATOM 483 CB ILE A 34 -1.401 2.975 0.147 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.628 1.940 -0.976 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.752 3.496 0.659 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.098 0.581 -0.455 1.00 0.00 C ATOM 0 H ILE A 34 1.096 2.928 -0.024 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.005 4.529 -1.252 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.863 2.472 0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.367 2.329 -1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.700 1.808 -1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.360 2.658 0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.586 4.184 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.270 4.017 -0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.239 -0.101 -1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.349 0.172 0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.042 0.702 0.077 1.00 0.00 H new ATOM 498 N ASP A 35 -0.888 6.526 0.367 1.00 0.00 N ATOM 499 CA ASP A 35 -1.026 7.565 1.388 1.00 0.00 C ATOM 500 C ASP A 35 -2.118 7.141 2.368 1.00 0.00 C ATOM 501 O ASP A 35 -3.274 7.007 1.955 1.00 0.00 O ATOM 502 CB ASP A 35 -1.390 8.939 0.818 1.00 0.00 C ATOM 503 CG ASP A 35 -1.189 10.013 1.870 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.808 9.905 2.956 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.432 10.976 1.621 1.00 0.00 O ATOM 0 H ASP A 35 -1.105 6.824 -0.584 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.055 7.667 1.873 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.773 9.154 -0.054 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.427 8.938 0.482 1.00 0.00 H new ATOM 510 N PRO A 36 -1.791 6.931 3.649 1.00 0.00 N ATOM 511 CA PRO A 36 -2.759 6.450 4.605 1.00 0.00 C ATOM 512 C PRO A 36 -3.789 7.516 4.964 1.00 0.00 C ATOM 513 O PRO A 36 -4.879 7.177 5.410 1.00 0.00 O ATOM 514 CB PRO A 36 -1.953 6.033 5.832 1.00 0.00 C ATOM 515 CG PRO A 36 -0.652 6.831 5.738 1.00 0.00 C ATOM 516 CD PRO A 36 -0.485 7.127 4.252 1.00 0.00 C ATOM 0 HA PRO A 36 -3.332 5.619 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.490 6.260 6.753 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.759 4.960 5.832 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.709 7.750 6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.192 6.260 6.125 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.134 8.147 4.096 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.254 6.463 3.804 1.00 0.00 H new ATOM 524 N ASP A 37 -3.438 8.794 4.818 1.00 0.00 N ATOM 525 CA ASP A 37 -4.361 9.885 5.098 1.00 0.00 C ATOM 526 C ASP A 37 -5.303 10.078 3.911 1.00 0.00 C ATOM 527 O ASP A 37 -6.487 10.337 4.115 1.00 0.00 O ATOM 528 CB ASP A 37 -3.587 11.143 5.529 1.00 0.00 C ATOM 529 CG ASP A 37 -4.095 12.442 4.910 1.00 0.00 C ATOM 530 OD1 ASP A 37 -5.028 13.026 5.493 1.00 0.00 O ATOM 531 OD2 ASP A 37 -3.476 12.867 3.908 1.00 0.00 O ATOM 0 H ASP A 37 -2.515 9.096 4.506 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.002 9.645 5.947 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.635 11.230 6.614 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.537 11.016 5.266 1.00 0.00 H new ATOM 536 N VAL A 38 -4.817 9.903 2.675 1.00 0.00 N ATOM 537 CA VAL A 38 -5.710 10.034 1.527 1.00 0.00 C ATOM 538 C VAL A 38 -6.566 8.769 1.337 1.00 0.00 C ATOM 539 O VAL A 38 -7.709 8.873 0.892 1.00 0.00 O ATOM 540 CB VAL A 38 -4.958 10.485 0.264 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.943 10.812 -0.865 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.129 11.749 0.542 1.00 0.00 C ATOM 0 H VAL A 38 -3.847 9.679 2.453 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.417 10.837 1.733 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.304 9.664 -0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.390 11.129 -1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.531 9.926 -1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.609 11.614 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.606 12.048 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.790 12.554 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.402 11.542 1.327 1.00 0.00 H new ATOM 552 N CYS A 39 -6.056 7.576 1.678 1.00 0.00 N ATOM 553 CA CYS A 39 -6.872 6.364 1.636 1.00 0.00 C ATOM 554 C CYS A 39 -8.084 6.498 2.569 1.00 0.00 C ATOM 555 O CYS A 39 -7.942 6.733 3.766 1.00 0.00 O ATOM 556 CB CYS A 39 -6.070 5.147 2.014 1.00 0.00 C ATOM 557 SG CYS A 39 -7.074 3.649 2.185 1.00 0.00 S ATOM 0 H CYS A 39 -5.093 7.430 1.982 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.220 6.239 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.303 4.977 1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.554 5.339 2.955 1.00 0.00 H new ATOM 562 N ILE A 40 -9.288 6.316 2.021 1.00 0.00 N ATOM 563 CA ILE A 40 -10.543 6.438 2.752 1.00 0.00 C ATOM 564 C ILE A 40 -11.024 5.078 3.288 1.00 0.00 C ATOM 565 O ILE A 40 -12.225 4.822 3.299 1.00 0.00 O ATOM 566 CB ILE A 40 -11.584 7.133 1.848 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.769 6.387 0.510 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.189 8.599 1.589 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.054 6.804 -0.213 1.00 0.00 C ATOM 0 H ILE A 40 -9.416 6.075 1.038 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.393 7.057 3.636 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.537 7.112 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.912 6.583 -0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.790 5.313 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.936 9.070 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.134 9.134 2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.217 8.632 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.140 6.252 -1.149 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.915 6.584 0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.022 7.873 -0.424 1.00 0.00 H new ATOM 581 N ASP A 41 -10.094 4.217 3.730 1.00 0.00 N ATOM 582 CA ASP A 41 -10.346 2.879 4.281 1.00 0.00 C ATOM 583 C ASP A 41 -11.461 2.135 3.536 1.00 0.00 C ATOM 584 O ASP A 41 -12.489 1.778 4.110 1.00 0.00 O ATOM 585 CB ASP A 41 -10.610 2.935 5.797 1.00 0.00 C ATOM 586 CG ASP A 41 -9.339 2.978 6.622 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.537 2.016 6.558 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.149 3.962 7.359 1.00 0.00 O ATOM 0 H ASP A 41 -9.100 4.447 3.711 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.435 2.300 4.126 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.212 3.815 6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.197 2.064 6.090 1.00 0.00 H new ATOM 593 N CYS A 42 -11.233 1.888 2.244 1.00 0.00 N ATOM 594 CA CYS A 42 -12.165 1.156 1.397 1.00 0.00 C ATOM 595 C CYS A 42 -11.791 -0.336 1.332 1.00 0.00 C ATOM 596 O CYS A 42 -11.052 -0.832 2.182 1.00 0.00 O ATOM 597 CB CYS A 42 -12.271 1.836 0.050 1.00 0.00 C ATOM 598 SG CYS A 42 -11.154 1.292 -1.262 1.00 0.00 S ATOM 0 H CYS A 42 -10.390 2.194 1.757 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.165 1.177 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.293 1.711 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.114 2.904 0.201 1.00 0.00 H new ATOM 603 N GLY A 43 -12.328 -1.057 0.343 1.00 0.00 N ATOM 604 CA GLY A 43 -11.933 -2.412 -0.007 1.00 0.00 C ATOM 605 C GLY A 43 -11.802 -2.489 -1.528 1.00 0.00 C ATOM 606 O GLY A 43 -12.814 -2.552 -2.224 1.00 0.00 O ATOM 0 H GLY A 43 -13.074 -0.696 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.987 -2.668 0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.674 -3.128 0.348 1.00 0.00 H new ATOM 610 N ALA A 44 -10.575 -2.451 -2.049 1.00 0.00 N ATOM 611 CA ALA A 44 -10.266 -2.548 -3.467 1.00 0.00 C ATOM 612 C ALA A 44 -8.804 -2.943 -3.678 1.00 0.00 C ATOM 613 O ALA A 44 -8.537 -4.004 -4.234 1.00 0.00 O ATOM 614 CB ALA A 44 -10.607 -1.236 -4.189 1.00 0.00 C ATOM 0 H ALA A 44 -9.742 -2.348 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.884 -3.333 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.368 -1.331 -5.248 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.670 -1.023 -4.074 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.025 -0.421 -3.757 1.00 0.00 H new ATOM 620 N CYS A 45 -7.858 -2.085 -3.288 1.00 0.00 N ATOM 621 CA CYS A 45 -6.439 -2.262 -3.582 1.00 0.00 C ATOM 622 C CYS A 45 -5.903 -3.569 -2.976 1.00 0.00 C ATOM 623 O CYS A 45 -5.341 -4.401 -3.692 1.00 0.00 O ATOM 624 CB CYS A 45 -5.655 -1.032 -3.178 1.00 0.00 C ATOM 625 SG CYS A 45 -5.701 -0.577 -1.427 1.00 0.00 S ATOM 0 H CYS A 45 -8.061 -1.240 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.308 -2.366 -4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.614 -1.184 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.025 -0.187 -3.759 1.00 0.00 H new ATOM 630 N GLU A 46 -6.122 -3.784 -1.675 1.00 0.00 N ATOM 631 CA GLU A 46 -5.812 -5.043 -0.995 1.00 0.00 C ATOM 632 C GLU A 46 -6.420 -6.238 -1.733 1.00 0.00 C ATOM 633 O GLU A 46 -5.708 -7.182 -2.075 1.00 0.00 O ATOM 634 CB GLU A 46 -6.216 -5.044 0.499 1.00 0.00 C ATOM 635 CG GLU A 46 -7.106 -3.887 0.977 1.00 0.00 C ATOM 636 CD GLU A 46 -8.329 -3.683 0.101 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.055 -4.669 -0.142 1.00 0.00 O ATOM 638 OE2 GLU A 46 -8.432 -2.568 -0.450 1.00 0.00 O ATOM 0 H GLU A 46 -6.525 -3.079 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.727 -5.141 -1.018 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.733 -5.980 0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.305 -5.041 1.097 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.427 -4.081 2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.520 -2.968 0.995 1.00 0.00 H new ATOM 645 N ALA A 47 -7.733 -6.205 -1.969 1.00 0.00 N ATOM 646 CA ALA A 47 -8.432 -7.244 -2.712 1.00 0.00 C ATOM 647 C ALA A 47 -7.803 -7.487 -4.091 1.00 0.00 C ATOM 648 O ALA A 47 -7.732 -8.630 -4.541 1.00 0.00 O ATOM 649 CB ALA A 47 -9.915 -6.884 -2.829 1.00 0.00 C ATOM 0 H ALA A 47 -8.340 -5.451 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.338 -8.180 -2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.436 -7.663 -3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.348 -6.798 -1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.018 -5.934 -3.352 1.00 0.00 H new ATOM 655 N VAL A 48 -7.368 -6.427 -4.777 1.00 0.00 N ATOM 656 CA VAL A 48 -6.777 -6.520 -6.106 1.00 0.00 C ATOM 657 C VAL A 48 -5.384 -7.148 -6.053 1.00 0.00 C ATOM 658 O VAL A 48 -5.065 -7.952 -6.927 1.00 0.00 O ATOM 659 CB VAL A 48 -6.826 -5.143 -6.808 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.555 -4.766 -7.578 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.031 -5.067 -7.761 1.00 0.00 C ATOM 0 H VAL A 48 -7.418 -5.473 -4.419 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.369 -7.198 -6.721 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.920 -4.421 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.684 -3.785 -8.036 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.709 -4.738 -6.892 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.367 -5.507 -8.355 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.050 -4.091 -8.246 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.946 -5.847 -8.518 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.952 -5.209 -7.195 1.00 0.00 H new ATOM 671 N CYS A 49 -4.551 -6.795 -5.069 1.00 0.00 N ATOM 672 CA CYS A 49 -3.208 -7.362 -4.957 1.00 0.00 C ATOM 673 C CYS A 49 -3.322 -8.894 -4.838 1.00 0.00 C ATOM 674 O CYS A 49 -3.757 -9.381 -3.794 1.00 0.00 O ATOM 675 CB CYS A 49 -2.492 -6.753 -3.765 1.00 0.00 C ATOM 676 SG CYS A 49 -0.708 -6.939 -3.658 1.00 0.00 S ATOM 0 H CYS A 49 -4.785 -6.120 -4.341 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.620 -7.130 -5.845 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.717 -5.686 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.926 -7.182 -2.862 1.00 0.00 H new ATOM 681 N PRO A 50 -2.895 -9.703 -5.831 1.00 0.00 N ATOM 682 CA PRO A 50 -3.124 -11.154 -5.848 1.00 0.00 C ATOM 683 C PRO A 50 -2.212 -11.920 -4.870 1.00 0.00 C ATOM 684 O PRO A 50 -1.956 -13.111 -5.033 1.00 0.00 O ATOM 685 CB PRO A 50 -2.869 -11.565 -7.303 1.00 0.00 C ATOM 686 CG PRO A 50 -1.790 -10.580 -7.749 1.00 0.00 C ATOM 687 CD PRO A 50 -2.177 -9.288 -7.025 1.00 0.00 C ATOM 0 HA PRO A 50 -4.132 -11.400 -5.514 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.529 -12.598 -7.378 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.770 -11.481 -7.911 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.793 -10.918 -7.465 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.786 -10.450 -8.831 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.293 -8.705 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.802 -8.657 -7.658 1.00 0.00 H new ATOM 695 N VAL A 51 -1.714 -11.209 -3.864 1.00 0.00 N ATOM 696 CA VAL A 51 -0.798 -11.601 -2.816 1.00 0.00 C ATOM 697 C VAL A 51 -1.346 -11.048 -1.487 1.00 0.00 C ATOM 698 O VAL A 51 -1.064 -11.608 -0.431 1.00 0.00 O ATOM 699 CB VAL A 51 0.628 -11.081 -3.152 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.712 -10.328 -4.492 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.196 -10.120 -2.104 1.00 0.00 C ATOM 0 H VAL A 51 -1.979 -10.230 -3.758 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.717 -12.684 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 51 1.208 -12.003 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.736 -9.995 -4.659 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.410 -10.992 -5.302 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.049 -9.463 -4.465 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.193 -9.800 -2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.546 -9.250 -2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.254 -10.626 -1.140 1.00 0.00 H new ATOM 711 N SER A 52 -2.094 -9.933 -1.530 1.00 0.00 N ATOM 712 CA SER A 52 -2.557 -9.207 -0.365 1.00 0.00 C ATOM 713 C SER A 52 -1.378 -8.845 0.541 1.00 0.00 C ATOM 714 O SER A 52 -1.330 -9.236 1.703 1.00 0.00 O ATOM 715 CB SER A 52 -3.669 -10.000 0.325 1.00 0.00 C ATOM 716 OG SER A 52 -4.655 -10.355 -0.630 1.00 0.00 O ATOM 0 H SER A 52 -2.395 -9.510 -2.408 1.00 0.00 H new ATOM 0 HA SER A 52 -2.999 -8.254 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.257 -10.896 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.116 -9.404 1.121 1.00 0.00 H new ATOM 0 HG SER A 52 -5.368 -10.865 -0.191 1.00 0.00 H new ATOM 722 N ALA A 53 -0.427 -8.084 -0.014 1.00 0.00 N ATOM 723 CA ALA A 53 0.696 -7.502 0.719 1.00 0.00 C ATOM 724 C ALA A 53 0.241 -6.259 1.482 1.00 0.00 C ATOM 725 O ALA A 53 0.872 -5.837 2.451 1.00 0.00 O ATOM 726 CB ALA A 53 1.807 -7.110 -0.258 1.00 0.00 C ATOM 0 H ALA A 53 -0.420 -7.853 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 53 1.071 -8.243 1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.641 -6.677 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.148 -7.995 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.424 -6.379 -0.970 1.00 0.00 H new ATOM 732 N ILE A 54 -0.838 -5.644 1.001 1.00 0.00 N ATOM 733 CA ILE A 54 -1.472 -4.504 1.624 1.00 0.00 C ATOM 734 C ILE A 54 -2.291 -5.040 2.799 1.00 0.00 C ATOM 735 O ILE A 54 -3.120 -5.929 2.608 1.00 0.00 O ATOM 736 CB ILE A 54 -2.346 -3.796 0.574 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.524 -3.358 -0.656 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.079 -2.594 1.181 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.427 -2.993 -1.837 1.00 0.00 C ATOM 0 H ILE A 54 -1.302 -5.940 0.142 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.755 -3.772 1.996 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.088 -4.520 0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.904 -2.501 -0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.849 -4.162 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.688 -2.114 0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.720 -2.932 1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.351 -1.880 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.813 -2.690 -2.685 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.028 -3.858 -2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.084 -2.171 -1.552 1.00 0.00 H new ATOM 751 N TYR A 55 -2.065 -4.512 4.003 1.00 0.00 N ATOM 752 CA TYR A 55 -2.814 -4.848 5.199 1.00 0.00 C ATOM 753 C TYR A 55 -3.214 -3.547 5.882 1.00 0.00 C ATOM 754 O TYR A 55 -2.728 -2.484 5.502 1.00 0.00 O ATOM 755 CB TYR A 55 -1.904 -5.652 6.123 1.00 0.00 C ATOM 756 CG TYR A 55 -1.496 -7.011 5.599 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.460 -8.025 5.458 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.161 -7.252 5.224 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.093 -9.271 4.923 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.207 -8.504 4.705 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.762 -9.508 4.544 1.00 0.00 C ATOM 762 OH TYR A 55 -0.457 -10.624 3.829 1.00 0.00 O ATOM 0 H TYR A 55 -1.334 -3.820 4.170 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.702 -5.432 4.959 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.003 -5.069 6.317 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.410 -5.785 7.079 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.481 -7.846 5.761 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.580 -6.474 5.335 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.835 -10.047 4.803 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.234 -8.695 4.430 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.669 -10.475 2.884 1.00 0.00 H new ATOM 772 N HIS A 56 -4.063 -3.607 6.911 1.00 0.00 N ATOM 773 CA HIS A 56 -4.293 -2.422 7.722 1.00 0.00 C ATOM 774 C HIS A 56 -2.992 -2.021 8.399 1.00 0.00 C ATOM 775 O HIS A 56 -2.180 -2.876 8.757 1.00 0.00 O ATOM 776 CB HIS A 56 -5.410 -2.635 8.752 1.00 0.00 C ATOM 777 CG HIS A 56 -6.194 -1.368 9.010 1.00 0.00 C ATOM 778 ND1 HIS A 56 -6.163 -0.601 10.153 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.948 -0.683 8.088 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.877 0.511 9.925 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.357 0.523 8.670 1.00 0.00 N ATOM 0 H HIS A 56 -4.585 -4.437 7.192 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.627 -1.616 7.069 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.086 -3.413 8.398 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.977 -2.990 9.687 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.682 -0.837 11.021 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.184 -1.017 7.088 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -7.044 1.292 10.652 1.00 0.00 H new ATOM 789 N GLU A 57 -2.800 -0.723 8.595 1.00 0.00 N ATOM 790 CA GLU A 57 -1.645 -0.206 9.286 1.00 0.00 C ATOM 791 C GLU A 57 -1.375 -0.906 10.612 1.00 0.00 C ATOM 792 O GLU A 57 -0.237 -1.253 10.925 1.00 0.00 O ATOM 793 CB GLU A 57 -1.808 1.306 9.404 1.00 0.00 C ATOM 794 CG GLU A 57 -3.022 1.645 10.250 1.00 0.00 C ATOM 795 CD GLU A 57 -3.543 3.044 10.002 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.719 3.983 10.087 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.737 3.145 9.654 1.00 0.00 O ATOM 0 H GLU A 57 -3.448 -0.003 8.275 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.745 -0.419 8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.913 1.740 9.850 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.915 1.745 8.412 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.815 0.926 10.043 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.764 1.541 11.304 1.00 0.00 H new ATOM 804 N ASP A 58 -2.442 -1.166 11.357 1.00 0.00 N ATOM 805 CA ASP A 58 -2.386 -1.901 12.598 1.00 0.00 C ATOM 806 C ASP A 58 -1.840 -3.305 12.389 1.00 0.00 C ATOM 807 O ASP A 58 -1.067 -3.814 13.203 1.00 0.00 O ATOM 808 CB ASP A 58 -3.795 -1.984 13.176 1.00 0.00 C ATOM 809 CG ASP A 58 -4.394 -0.617 13.421 1.00 0.00 C ATOM 810 OD1 ASP A 58 -4.976 -0.114 12.437 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.249 -0.108 14.551 1.00 0.00 O ATOM 0 H ASP A 58 -3.383 -0.864 11.105 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.717 -1.382 13.284 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.434 -2.541 12.491 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -3.769 -2.541 14.113 1.00 0.00 H new ATOM 816 N PHE A 59 -2.268 -3.922 11.289 1.00 0.00 N ATOM 817 CA PHE A 59 -2.066 -5.329 11.015 1.00 0.00 C ATOM 818 C PHE A 59 -0.653 -5.586 10.518 1.00 0.00 C ATOM 819 O PHE A 59 -0.090 -6.641 10.799 1.00 0.00 O ATOM 820 CB PHE A 59 -3.078 -5.786 9.963 1.00 0.00 C ATOM 821 CG PHE A 59 -4.531 -5.955 10.374 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.028 -5.464 11.599 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.406 -6.602 9.481 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.394 -5.586 11.905 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.769 -6.736 9.796 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.265 -6.218 11.003 1.00 0.00 C ATOM 0 H PHE A 59 -2.777 -3.438 10.550 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.210 -5.892 11.937 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.048 -5.070 9.142 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.734 -6.741 9.566 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.358 -4.993 12.303 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.028 -6.997 8.550 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -6.775 -5.193 12.836 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.435 -7.238 9.110 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.316 -6.306 11.238 1.00 0.00 H new ATOM 836 N VAL A 60 -0.090 -4.647 9.754 1.00 0.00 N ATOM 837 CA VAL A 60 1.288 -4.764 9.304 1.00 0.00 C ATOM 838 C VAL A 60 2.200 -5.037 10.515 1.00 0.00 C ATOM 839 O VAL A 60 2.159 -4.257 11.467 1.00 0.00 O ATOM 840 CB VAL A 60 1.691 -3.498 8.531 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.207 -3.489 8.311 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.971 -3.482 7.176 1.00 0.00 C ATOM 0 H VAL A 60 -0.569 -3.804 9.438 1.00 0.00 H new ATOM 0 HA VAL A 60 1.396 -5.605 8.619 1.00 0.00 H new ATOM 0 HB VAL A 60 1.409 -2.615 9.104 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.490 -2.590 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.715 -3.500 9.275 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.497 -4.370 7.738 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.254 -2.586 6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.254 -4.365 6.603 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.107 -3.484 7.337 1.00 0.00 H new ATOM 852 N PRO A 61 2.996 -6.125 10.523 1.00 0.00 N ATOM 853 CA PRO A 61 3.912 -6.432 11.614 1.00 0.00 C ATOM 854 C PRO A 61 4.848 -5.265 11.925 1.00 0.00 C ATOM 855 O PRO A 61 5.264 -4.548 11.018 1.00 0.00 O ATOM 856 CB PRO A 61 4.709 -7.658 11.157 1.00 0.00 C ATOM 857 CG PRO A 61 3.775 -8.344 10.164 1.00 0.00 C ATOM 858 CD PRO A 61 3.037 -7.174 9.516 1.00 0.00 C ATOM 0 HA PRO A 61 3.361 -6.622 12.535 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.651 -7.372 10.689 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.954 -8.312 11.994 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.328 -8.929 9.429 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.088 -9.027 10.663 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.554 -6.834 8.618 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.031 -7.465 9.214 1.00 0.00 H new ATOM 866 N GLU A 62 5.182 -5.075 13.199 1.00 0.00 N ATOM 867 CA GLU A 62 6.068 -4.091 13.761 1.00 0.00 C ATOM 868 C GLU A 62 7.338 -3.898 12.923 1.00 0.00 C ATOM 869 O GLU A 62 7.705 -2.765 12.614 1.00 0.00 O ATOM 870 CB GLU A 62 6.350 -4.623 15.168 1.00 0.00 C ATOM 871 CG GLU A 62 5.273 -4.242 16.202 1.00 0.00 C ATOM 872 CD GLU A 62 3.863 -4.656 15.803 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.711 -5.785 15.293 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.957 -3.803 15.922 1.00 0.00 O ATOM 0 H GLU A 62 4.792 -5.674 13.927 1.00 0.00 H new ATOM 0 HA GLU A 62 5.631 -3.093 13.781 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.433 -5.709 15.126 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.314 -4.242 15.504 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.521 -4.704 17.158 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.295 -3.163 16.355 1.00 0.00 H new ATOM 881 N GLU A 63 7.985 -4.986 12.507 1.00 0.00 N ATOM 882 CA GLU A 63 9.125 -4.964 11.601 1.00 0.00 C ATOM 883 C GLU A 63 8.853 -4.052 10.397 1.00 0.00 C ATOM 884 O GLU A 63 9.690 -3.235 10.010 1.00 0.00 O ATOM 885 CB GLU A 63 9.435 -6.391 11.128 1.00 0.00 C ATOM 886 CG GLU A 63 9.717 -7.383 12.273 1.00 0.00 C ATOM 887 CD GLU A 63 8.493 -8.183 12.718 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.420 -7.558 12.872 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.652 -9.408 12.896 1.00 0.00 O ATOM 0 H GLU A 63 7.722 -5.927 12.799 1.00 0.00 H new ATOM 0 HA GLU A 63 9.987 -4.565 12.136 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.594 -6.759 10.541 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.299 -6.363 10.464 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.496 -8.076 11.956 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.109 -6.833 13.128 1.00 0.00 H new ATOM 896 N TRP A 64 7.664 -4.200 9.813 1.00 0.00 N ATOM 897 CA TRP A 64 7.207 -3.493 8.632 1.00 0.00 C ATOM 898 C TRP A 64 6.358 -2.263 8.980 1.00 0.00 C ATOM 899 O TRP A 64 6.024 -1.498 8.078 1.00 0.00 O ATOM 900 CB TRP A 64 6.469 -4.483 7.722 1.00 0.00 C ATOM 901 CG TRP A 64 7.296 -5.559 7.074 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.631 -5.512 6.843 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.843 -6.824 6.492 1.00 0.00 C ATOM 904 NE1 TRP A 64 9.025 -6.649 6.175 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.976 -7.509 5.967 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.587 -7.443 6.303 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.881 -8.742 5.309 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.474 -8.667 5.613 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.619 -9.306 5.102 1.00 0.00 C ATOM 0 H TRP A 64 6.965 -4.849 10.173 1.00 0.00 H new ATOM 0 HA TRP A 64 8.069 -3.096 8.095 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.686 -4.964 8.309 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.974 -3.915 6.934 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.286 -4.705 7.138 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.982 -6.831 5.871 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.698 -6.970 6.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.771 -9.250 4.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.502 -9.117 5.476 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.523 -10.230 4.551 1.00 0.00 H new ATOM 920 N LYS A 65 6.062 -1.980 10.257 1.00 0.00 N ATOM 921 CA LYS A 65 5.455 -0.727 10.658 1.00 0.00 C ATOM 922 C LYS A 65 6.376 0.451 10.294 1.00 0.00 C ATOM 923 O LYS A 65 5.927 1.592 10.171 1.00 0.00 O ATOM 924 CB LYS A 65 5.064 -0.818 12.134 1.00 0.00 C ATOM 925 CG LYS A 65 3.708 -1.521 12.324 1.00 0.00 C ATOM 926 CD LYS A 65 3.130 -1.282 13.730 1.00 0.00 C ATOM 927 CE LYS A 65 1.664 -1.734 13.862 1.00 0.00 C ATOM 928 NZ LYS A 65 1.500 -3.201 13.824 1.00 0.00 N ATOM 0 H LYS A 65 6.241 -2.620 11.031 1.00 0.00 H new ATOM 0 HA LYS A 65 4.532 -0.535 10.111 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.835 -1.361 12.681 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.017 0.184 12.560 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.003 -1.159 11.575 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.828 -2.592 12.158 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.736 -1.816 14.462 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.201 -0.221 13.970 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.257 -1.354 14.799 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.080 -1.289 13.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.488 -3.438 13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.922 -3.575 12.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.975 -3.625 14.646 1.00 0.00 H new ATOM 942 N SER A 66 7.656 0.174 10.040 1.00 0.00 N ATOM 943 CA SER A 66 8.582 1.114 9.437 1.00 0.00 C ATOM 944 C SER A 66 7.961 1.679 8.147 1.00 0.00 C ATOM 945 O SER A 66 7.967 2.891 7.926 1.00 0.00 O ATOM 946 CB SER A 66 9.882 0.353 9.153 1.00 0.00 C ATOM 947 OG SER A 66 9.566 -0.903 8.572 1.00 0.00 O ATOM 0 H SER A 66 8.079 -0.729 10.254 1.00 0.00 H new ATOM 0 HA SER A 66 8.792 1.957 10.096 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.516 0.930 8.480 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.444 0.210 10.076 1.00 0.00 H new ATOM 0 HG SER A 66 9.672 -1.610 9.243 1.00 0.00 H new ATOM 953 N TYR A 67 7.367 0.817 7.311 1.00 0.00 N ATOM 954 CA TYR A 67 6.656 1.276 6.128 1.00 0.00 C ATOM 955 C TYR A 67 5.433 2.108 6.490 1.00 0.00 C ATOM 956 O TYR A 67 5.098 2.991 5.715 1.00 0.00 O ATOM 957 CB TYR A 67 6.222 0.150 5.184 1.00 0.00 C ATOM 958 CG TYR A 67 7.260 -0.287 4.170 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.572 0.562 3.090 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.804 -1.584 4.219 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.432 0.121 2.070 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.648 -2.030 3.186 1.00 0.00 C ATOM 963 CZ TYR A 67 8.957 -1.182 2.108 1.00 0.00 C ATOM 964 OH TYR A 67 9.790 -1.626 1.127 1.00 0.00 O ATOM 0 H TYR A 67 7.369 -0.195 7.438 1.00 0.00 H new ATOM 0 HA TYR A 67 7.384 1.890 5.598 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.939 -0.715 5.784 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.329 0.472 4.648 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.149 1.555 3.046 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.574 -2.236 5.049 1.00 0.00 H new ATOM 0 HE1 TYR A 67 8.690 0.783 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.060 -3.028 3.221 1.00 0.00 H new ATOM 0 HH TYR A 67 9.811 -0.974 0.396 1.00 0.00 H new ATOM 974 N ILE A 68 4.732 1.858 7.597 1.00 0.00 N ATOM 975 CA ILE A 68 3.581 2.663 7.964 1.00 0.00 C ATOM 976 C ILE A 68 4.067 4.083 8.228 1.00 0.00 C ATOM 977 O ILE A 68 3.500 5.034 7.687 1.00 0.00 O ATOM 978 CB ILE A 68 2.862 2.006 9.154 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.933 0.875 8.703 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.041 3.019 9.944 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.567 -0.127 7.745 1.00 0.00 C ATOM 0 H ILE A 68 4.946 1.104 8.250 1.00 0.00 H new ATOM 0 HA ILE A 68 2.841 2.720 7.166 1.00 0.00 H new ATOM 0 HB ILE A 68 3.646 1.597 9.791 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.579 0.340 9.585 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.057 1.312 8.223 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.548 2.517 10.777 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.698 3.799 10.328 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.289 3.465 9.293 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.835 -0.891 7.481 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.895 0.389 6.843 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.425 -0.597 8.226 1.00 0.00 H new ATOM 993 N GLN A 69 5.147 4.222 9.006 1.00 0.00 N ATOM 994 CA GLN A 69 5.794 5.513 9.187 1.00 0.00 C ATOM 995 C GLN A 69 6.105 6.114 7.817 1.00 0.00 C ATOM 996 O GLN A 69 5.698 7.236 7.529 1.00 0.00 O ATOM 997 CB GLN A 69 7.043 5.378 10.076 1.00 0.00 C ATOM 998 CG GLN A 69 7.658 6.729 10.491 1.00 0.00 C ATOM 999 CD GLN A 69 8.434 7.449 9.384 1.00 0.00 C ATOM 1000 OE1 GLN A 69 8.969 6.826 8.467 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.509 8.774 9.448 1.00 0.00 N ATOM 0 H GLN A 69 5.585 3.455 9.516 1.00 0.00 H new ATOM 0 HA GLN A 69 5.123 6.196 9.708 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.780 4.818 10.973 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.795 4.795 9.545 1.00 0.00 H new ATOM 0 HG2 GLN A 69 6.860 7.384 10.840 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.327 6.564 11.336 1.00 0.00 H new ATOM 0 HE21 GLN A 69 8.060 9.274 10.215 1.00 0.00 H new ATOM 0 HE22 GLN A 69 9.016 9.291 8.730 1.00 0.00 H new ATOM 1010 N LYS A 70 6.808 5.367 6.963 1.00 0.00 N ATOM 1011 CA LYS A 70 7.315 5.899 5.708 1.00 0.00 C ATOM 1012 C LYS A 70 6.171 6.348 4.799 1.00 0.00 C ATOM 1013 O LYS A 70 6.230 7.420 4.206 1.00 0.00 O ATOM 1014 CB LYS A 70 8.230 4.862 5.049 1.00 0.00 C ATOM 1015 CG LYS A 70 9.152 5.426 3.961 1.00 0.00 C ATOM 1016 CD LYS A 70 10.407 6.154 4.480 1.00 0.00 C ATOM 1017 CE LYS A 70 10.189 7.612 4.935 1.00 0.00 C ATOM 1018 NZ LYS A 70 10.312 7.798 6.397 1.00 0.00 N ATOM 0 H LYS A 70 7.037 4.386 7.124 1.00 0.00 H new ATOM 0 HA LYS A 70 7.910 6.791 5.901 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.843 4.395 5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.613 4.077 4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.467 4.608 3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.579 6.118 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.814 5.587 5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.161 6.146 3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.913 8.253 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.199 7.939 4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.039 8.770 6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.687 7.126 6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 11.297 7.630 6.687 1.00 0.00 H new ATOM 1032 N ASN A 71 5.120 5.535 4.725 1.00 0.00 N ATOM 1033 CA ASN A 71 3.887 5.836 4.006 1.00 0.00 C ATOM 1034 C ASN A 71 3.212 7.091 4.552 1.00 0.00 C ATOM 1035 O ASN A 71 2.683 7.889 3.782 1.00 0.00 O ATOM 1036 CB ASN A 71 2.937 4.632 4.020 1.00 0.00 C ATOM 1037 CG ASN A 71 3.227 3.636 2.895 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.578 3.635 1.853 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.203 2.758 3.093 1.00 0.00 N ATOM 0 H ASN A 71 5.103 4.621 5.178 1.00 0.00 H new ATOM 0 HA ASN A 71 4.148 6.040 2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.017 4.122 4.980 1.00 0.00 H new ATOM 0 HB3 ASN A 71 1.909 4.984 3.931 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.423 2.069 2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.733 2.772 3.965 1.00 0.00 H new ATOM 1046 N ARG A 72 3.225 7.279 5.874 1.00 0.00 N ATOM 1047 CA ARG A 72 2.665 8.471 6.493 1.00 0.00 C ATOM 1048 C ARG A 72 3.469 9.696 6.053 1.00 0.00 C ATOM 1049 O ARG A 72 2.929 10.706 5.615 1.00 0.00 O ATOM 1050 CB ARG A 72 2.723 8.318 8.022 1.00 0.00 C ATOM 1051 CG ARG A 72 1.557 9.032 8.725 1.00 0.00 C ATOM 1052 CD ARG A 72 0.765 8.064 9.614 1.00 0.00 C ATOM 1053 NE ARG A 72 0.325 6.872 8.870 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.601 5.984 9.263 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -1.302 6.156 10.384 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -0.841 4.893 8.538 1.00 0.00 N ATOM 0 H ARG A 72 3.622 6.612 6.536 1.00 0.00 H new ATOM 0 HA ARG A 72 1.627 8.600 6.185 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.706 7.259 8.280 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.667 8.720 8.390 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.942 9.853 9.330 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.893 9.470 7.979 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.383 7.758 10.458 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -0.104 8.577 10.025 1.00 0.00 H new ATOM 0 HE ARG A 72 0.768 6.705 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -1.140 6.978 10.966 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -2.000 5.466 10.660 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.319 4.728 7.677 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.547 4.223 8.843 1.00 0.00 H new ATOM 1070 N ASP A 73 4.783 9.568 6.220 1.00 0.00 N ATOM 1071 CA ASP A 73 5.803 10.588 6.116 1.00 0.00 C ATOM 1072 C ASP A 73 5.995 11.077 4.689 1.00 0.00 C ATOM 1073 O ASP A 73 6.015 12.285 4.479 1.00 0.00 O ATOM 1074 CB ASP A 73 7.049 9.921 6.708 1.00 0.00 C ATOM 1075 CG ASP A 73 8.329 10.729 6.766 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.317 11.923 6.406 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.323 10.097 7.197 1.00 0.00 O ATOM 0 H ASP A 73 5.189 8.662 6.453 1.00 0.00 H new ATOM 0 HA ASP A 73 5.542 11.501 6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 73 6.808 9.604 7.723 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.250 9.018 6.132 1.00 0.00 H new ATOM 1082 N PHE A 74 6.119 10.167 3.719 1.00 0.00 N ATOM 1083 CA PHE A 74 6.402 10.445 2.309 1.00 0.00 C ATOM 1084 C PHE A 74 5.835 11.786 1.837 1.00 0.00 C ATOM 1085 O PHE A 74 6.563 12.646 1.347 1.00 0.00 O ATOM 1086 CB PHE A 74 5.899 9.295 1.429 1.00 0.00 C ATOM 1087 CG PHE A 74 6.963 8.544 0.651 1.00 0.00 C ATOM 1088 CD1 PHE A 74 8.085 8.014 1.316 1.00 0.00 C ATOM 1089 CD2 PHE A 74 6.813 8.342 -0.733 1.00 0.00 C ATOM 1090 CE1 PHE A 74 9.058 7.299 0.597 1.00 0.00 C ATOM 1091 CE2 PHE A 74 7.788 7.632 -1.452 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.911 7.107 -0.787 1.00 0.00 C ATOM 0 H PHE A 74 6.020 9.169 3.905 1.00 0.00 H new ATOM 0 HA PHE A 74 7.485 10.523 2.212 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.369 8.584 2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.173 9.695 0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.198 8.157 2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.946 8.734 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.920 6.897 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.676 7.489 -2.517 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.659 6.557 -1.339 1.00 0.00 H new ATOM 1102 N PHE A 75 4.525 11.944 2.012 1.00 0.00 N ATOM 1103 CA PHE A 75 3.759 13.053 1.463 1.00 0.00 C ATOM 1104 C PHE A 75 3.511 14.160 2.490 1.00 0.00 C ATOM 1105 O PHE A 75 2.875 15.157 2.164 1.00 0.00 O ATOM 1106 CB PHE A 75 2.438 12.508 0.923 1.00 0.00 C ATOM 1107 CG PHE A 75 2.570 11.176 0.211 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.071 11.132 -1.103 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.302 9.976 0.900 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.237 9.896 -1.748 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.455 8.742 0.250 1.00 0.00 C ATOM 1112 CZ PHE A 75 2.914 8.706 -1.075 1.00 0.00 C ATOM 0 H PHE A 75 3.958 11.290 2.551 1.00 0.00 H new ATOM 0 HA PHE A 75 4.337 13.510 0.660 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.736 12.399 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 75 2.010 13.236 0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.328 12.048 -1.615 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.978 10.006 1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.612 9.860 -2.760 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.220 7.824 0.768 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.020 7.758 -1.581 1.00 0.00 H new ATOM 1122 N LYS A 76 3.940 13.968 3.741 1.00 0.00 N ATOM 1123 CA LYS A 76 3.640 14.858 4.850 1.00 0.00 C ATOM 1124 C LYS A 76 4.868 15.708 5.177 1.00 0.00 C ATOM 1125 O LYS A 76 5.625 15.404 6.102 1.00 0.00 O ATOM 1126 CB LYS A 76 3.182 14.013 6.045 1.00 0.00 C ATOM 1127 CG LYS A 76 1.669 13.717 6.045 1.00 0.00 C ATOM 1128 CD LYS A 76 1.090 13.233 4.702 1.00 0.00 C ATOM 1129 CE LYS A 76 -0.318 12.659 4.918 1.00 0.00 C ATOM 1130 NZ LYS A 76 -1.028 12.334 3.663 1.00 0.00 N ATOM 0 H LYS A 76 4.517 13.171 4.009 1.00 0.00 H new ATOM 0 HA LYS A 76 2.835 15.546 4.590 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.729 13.070 6.044 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.443 14.531 6.968 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.464 12.961 6.803 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.139 14.621 6.345 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.050 14.060 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.740 12.473 4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.244 11.758 5.526 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.910 13.378 5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.810 13.005 3.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -0.367 12.401 2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.407 11.367 3.719 1.00 0.00 H new ATOM 1144 N LYS A 77 5.099 16.751 4.384 1.00 0.00 N ATOM 1145 CA LYS A 77 6.034 17.822 4.589 1.00 0.00 C ATOM 1146 C LYS A 77 5.715 18.866 3.519 1.00 0.00 C ATOM 1147 O LYS A 77 4.907 18.505 2.633 1.00 0.00 O ATOM 1148 CB LYS A 77 7.478 17.348 4.522 1.00 0.00 C ATOM 1149 CG LYS A 77 7.934 16.714 3.198 1.00 0.00 C ATOM 1150 CD LYS A 77 7.640 15.216 3.051 1.00 0.00 C ATOM 1151 CE LYS A 77 8.459 14.342 4.017 1.00 0.00 C ATOM 1152 NZ LYS A 77 7.770 14.092 5.296 1.00 0.00 N ATOM 1153 OXT LYS A 77 6.290 19.972 3.598 1.00 0.00 O ATOM 0 H LYS A 77 4.586 16.866 3.510 1.00 0.00 H new ATOM 0 HA LYS A 77 5.933 18.244 5.589 1.00 0.00 H new ATOM 0 HB2 LYS A 77 8.126 18.199 4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.635 16.622 5.319 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.453 17.244 2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.008 16.869 3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.578 15.042 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 77 7.850 14.909 2.026 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.679 13.388 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 77 9.415 14.827 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.361 14.433 6.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 6.860 14.595 5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.602 13.072 5.406 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.421 -4.257 -5.059 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.156 -4.988 -7.133 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.220 -3.191 -5.765 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.283 -5.618 -4.886 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.125 -6.365 -5.764 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.064 -3.077 -6.908 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.683 -3.786 -3.817 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.965 -5.071 -6.495 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.484 3.455 -2.286 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.443 3.011 0.258 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.145 1.925 -1.184 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.732 1.173 -1.253 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.666 3.071 -0.991 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.012 4.052 -0.715 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.104 1.451 -2.900 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.926 0.905 0.467 1.00 0.00 S