USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 49 GLN : amide:sc= -4.83! C(o=-5.3!,f=-4.8!) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -138:sc= -0.428 (180deg=-2.44!) USER MOD Set 2.1: A 34 SER OG : rot 160:sc= 0 USER MOD Set 2.2: A 62 LYS NZ :NH3+ 144:sc= -2.8! (180deg=-4.09!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -6.98! C(o=-7!,f=-9.5!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -73:sc= -1.93! USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0665 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 28 -6.253 -5.245 10.811 1.00 50.00 N ATOM 2 CA PRO A 28 -6.373 -6.729 10.819 1.00 50.00 C ATOM 3 C PRO A 28 -7.379 -7.191 9.759 1.00 50.00 C ATOM 4 O PRO A 28 -8.545 -7.383 10.037 1.00 50.00 O ATOM 5 CB PRO A 28 -6.878 -7.049 12.221 1.00 0.00 C ATOM 6 CG PRO A 28 -7.570 -5.805 12.672 1.00 0.00 C ATOM 7 CD PRO A 28 -6.877 -4.650 11.998 1.00 0.00 C ATOM 0 HA PRO A 28 -5.434 -7.232 10.588 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -7.560 -7.899 12.211 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.056 -7.308 12.888 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.626 -5.832 12.403 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.519 -5.706 13.756 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.584 -3.866 11.725 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.134 -4.195 12.653 1.00 0.00 H new ATOM 17 N VAL A 29 -6.933 -7.371 8.545 1.00 50.00 N ATOM 18 CA VAL A 29 -7.862 -7.820 7.470 1.00 50.00 C ATOM 19 C VAL A 29 -7.237 -8.973 6.679 1.00 50.00 C ATOM 20 O VAL A 29 -6.097 -9.336 6.890 1.00 50.00 O ATOM 21 CB VAL A 29 -8.052 -6.595 6.574 1.00 0.00 C ATOM 22 CG1 VAL A 29 -9.129 -6.888 5.529 1.00 0.00 C ATOM 23 CG2 VAL A 29 -8.482 -5.401 7.429 1.00 0.00 C ATOM 0 H VAL A 29 -5.967 -7.227 8.252 1.00 50.00 H new ATOM 0 HA VAL A 29 -8.809 -8.185 7.868 1.00 50.00 H new ATOM 0 HB VAL A 29 -7.113 -6.364 6.071 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.264 -6.015 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.823 -7.739 4.920 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.069 -7.120 6.030 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.618 -4.527 6.792 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -9.421 -5.633 7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.714 -5.191 8.173 1.00 0.00 H new ATOM 33 N THR A 30 -7.974 -9.552 5.771 1.00 50.00 N ATOM 34 CA THR A 30 -7.420 -10.680 4.970 1.00 50.00 C ATOM 35 C THR A 30 -6.439 -10.155 3.917 1.00 50.00 C ATOM 36 O THR A 30 -5.491 -10.822 3.556 1.00 50.00 O ATOM 37 CB THR A 30 -8.633 -11.323 4.297 1.00 0.00 C ATOM 38 OG1 THR A 30 -9.631 -11.585 5.272 1.00 0.00 O ATOM 39 CG2 THR A 30 -8.213 -12.631 3.630 1.00 0.00 C ATOM 0 H THR A 30 -8.935 -9.293 5.549 1.00 50.00 H new ATOM 0 HA THR A 30 -6.871 -11.391 5.588 1.00 50.00 H new ATOM 0 HB THR A 30 -9.032 -10.645 3.543 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.410 -11.996 4.841 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.078 -13.089 3.150 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.448 -12.428 2.881 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.813 -13.311 4.382 1.00 0.00 H new ATOM 47 N CYS A 31 -6.661 -8.968 3.422 1.00 50.00 N ATOM 48 CA CYS A 31 -5.743 -8.396 2.391 1.00 50.00 C ATOM 49 C CYS A 31 -5.686 -9.305 1.158 1.00 50.00 C ATOM 50 O CYS A 31 -4.770 -9.231 0.363 1.00 50.00 O ATOM 51 CB CYS A 31 -4.376 -8.315 3.072 1.00 0.00 C ATOM 52 SG CYS A 31 -4.454 -7.123 4.430 1.00 0.00 S ATOM 0 H CYS A 31 -7.441 -8.366 3.687 1.00 50.00 H new ATOM 0 HA CYS A 31 -6.078 -7.420 2.041 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -4.087 -9.296 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.615 -8.014 2.352 1.00 0.00 H new ATOM 57 N LEU A 32 -6.661 -10.155 0.990 1.00 50.00 N ATOM 58 CA LEU A 32 -6.669 -11.062 -0.195 1.00 50.00 C ATOM 59 C LEU A 32 -7.803 -10.668 -1.145 1.00 50.00 C ATOM 60 O LEU A 32 -7.833 -11.066 -2.293 1.00 50.00 O ATOM 61 CB LEU A 32 -6.908 -12.462 0.374 1.00 0.00 C ATOM 62 CG LEU A 32 -5.692 -12.893 1.198 1.00 0.00 C ATOM 63 CD1 LEU A 32 -5.973 -14.247 1.851 1.00 0.00 C ATOM 64 CD2 LEU A 32 -4.471 -13.012 0.283 1.00 0.00 C ATOM 0 H LEU A 32 -7.454 -10.262 1.622 1.00 50.00 H new ATOM 0 HA LEU A 32 -5.740 -11.010 -0.763 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -7.802 -12.465 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.081 -13.171 -0.436 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.495 -12.150 1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.108 -14.555 2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.842 -14.163 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.170 -14.990 1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.605 -13.319 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.667 -13.755 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.270 -12.047 -0.183 1.00 0.00 H new ATOM 76 N LYS A 33 -8.735 -9.886 -0.674 1.00 50.00 N ATOM 77 CA LYS A 33 -9.869 -9.465 -1.547 1.00 50.00 C ATOM 78 C LYS A 33 -9.372 -8.511 -2.634 1.00 50.00 C ATOM 79 O LYS A 33 -9.792 -8.577 -3.772 1.00 50.00 O ATOM 80 CB LYS A 33 -10.843 -8.751 -0.611 1.00 0.00 C ATOM 81 CG LYS A 33 -11.423 -9.758 0.383 1.00 0.00 C ATOM 82 CD LYS A 33 -12.599 -10.491 -0.262 1.00 0.00 C ATOM 83 CE LYS A 33 -13.319 -11.330 0.797 1.00 0.00 C ATOM 84 NZ LYS A 33 -14.417 -12.017 0.059 1.00 0.00 N ATOM 0 H LYS A 33 -8.761 -9.520 0.278 1.00 50.00 H new ATOM 0 HA LYS A 33 -10.336 -10.309 -2.055 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -10.331 -7.950 -0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.645 -8.288 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.656 -10.472 0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.752 -9.245 1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.290 -9.774 -0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.244 -11.131 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -12.642 -12.049 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -13.712 -10.703 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.958 -12.613 0.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -15.048 -11.307 -0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -14.012 -12.611 -0.692 1.00 0.00 H new ATOM 98 N SER A 34 -8.480 -7.626 -2.291 1.00 50.00 N ATOM 99 CA SER A 34 -7.951 -6.667 -3.302 1.00 50.00 C ATOM 100 C SER A 34 -6.714 -7.254 -3.984 1.00 50.00 C ATOM 101 O SER A 34 -6.223 -6.726 -4.961 1.00 50.00 O ATOM 102 CB SER A 34 -7.586 -5.411 -2.508 1.00 0.00 C ATOM 103 OG SER A 34 -8.759 -4.856 -1.931 1.00 0.00 O ATOM 0 H SER A 34 -8.093 -7.524 -1.353 1.00 50.00 H new ATOM 0 HA SER A 34 -8.675 -6.451 -4.088 1.00 50.00 H new ATOM 0 HB2 SER A 34 -6.866 -5.658 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.109 -4.681 -3.162 1.00 0.00 H new ATOM 0 HG SER A 34 -8.511 -4.270 -1.186 1.00 0.00 H new ATOM 109 N GLY A 35 -6.207 -8.344 -3.474 1.00 50.00 N ATOM 110 CA GLY A 35 -5.002 -8.967 -4.091 1.00 50.00 C ATOM 111 C GLY A 35 -3.740 -8.335 -3.499 1.00 50.00 C ATOM 112 O GLY A 35 -2.640 -8.586 -3.949 1.00 50.00 O ATOM 0 H GLY A 35 -6.576 -8.830 -2.656 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -5.002 -10.042 -3.910 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -5.020 -8.826 -5.172 1.00 50.00 H new ATOM 116 N ALA A 36 -3.891 -7.519 -2.492 1.00 50.00 N ATOM 117 CA ALA A 36 -2.700 -6.873 -1.872 1.00 50.00 C ATOM 118 C ALA A 36 -1.858 -7.914 -1.131 1.00 50.00 C ATOM 119 O ALA A 36 -2.378 -8.797 -0.479 1.00 50.00 O ATOM 120 CB ALA A 36 -3.270 -5.851 -0.887 1.00 0.00 C ATOM 0 H ALA A 36 -4.787 -7.272 -2.072 1.00 50.00 H new ATOM 0 HA ALA A 36 -2.052 -6.408 -2.615 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -2.452 -5.331 -0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.883 -5.129 -1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.881 -6.363 -0.144 1.00 0.00 H new ATOM 126 N ILE A 37 -0.562 -7.816 -1.223 1.00 50.00 N ATOM 127 CA ILE A 37 0.310 -8.797 -0.521 1.00 50.00 C ATOM 128 C ILE A 37 0.846 -8.183 0.774 1.00 50.00 C ATOM 129 O ILE A 37 0.933 -6.979 0.910 1.00 50.00 O ATOM 130 CB ILE A 37 1.453 -9.082 -1.495 1.00 0.00 C ATOM 131 CG1 ILE A 37 2.262 -7.805 -1.722 1.00 0.00 C ATOM 132 CG2 ILE A 37 0.880 -9.563 -2.828 1.00 0.00 C ATOM 133 CD1 ILE A 37 3.743 -8.161 -1.867 1.00 0.00 C ATOM 0 H ILE A 37 -0.069 -7.099 -1.754 1.00 50.00 H new ATOM 0 HA ILE A 37 -0.224 -9.707 -0.248 1.00 50.00 H new ATOM 0 HB ILE A 37 2.100 -9.853 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.910 -7.293 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.122 -7.119 -0.887 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.695 -9.766 -3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.304 -10.474 -2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.232 -8.792 -3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.322 -7.252 -2.029 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.089 -8.654 -0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.875 -8.831 -2.717 1.00 0.00 H new ATOM 145 N CYS A 38 1.207 -8.997 1.726 1.00 50.00 N ATOM 146 CA CYS A 38 1.735 -8.448 3.007 1.00 50.00 C ATOM 147 C CYS A 38 3.265 -8.416 2.973 1.00 50.00 C ATOM 148 O CYS A 38 3.906 -9.316 2.464 1.00 50.00 O ATOM 149 CB CYS A 38 1.232 -9.405 4.089 1.00 0.00 C ATOM 150 SG CYS A 38 -0.577 -9.448 4.056 1.00 0.00 S ATOM 0 H CYS A 38 1.160 -10.015 1.674 1.00 50.00 H new ATOM 0 HA CYS A 38 1.403 -7.426 3.190 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.634 -10.404 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.582 -9.080 5.069 1.00 0.00 H new ATOM 155 N HIS A 39 3.854 -7.384 3.511 1.00 50.00 N ATOM 156 CA HIS A 39 5.348 -7.293 3.507 1.00 50.00 C ATOM 157 C HIS A 39 5.888 -7.275 4.936 1.00 50.00 C ATOM 158 O HIS A 39 5.164 -6.999 5.870 1.00 50.00 O ATOM 159 CB HIS A 39 5.675 -5.973 2.808 1.00 0.00 C ATOM 160 CG HIS A 39 5.693 -6.179 1.319 1.00 0.00 C ATOM 161 ND1 HIS A 39 6.703 -6.881 0.682 1.00 0.00 N ATOM 162 CD2 HIS A 39 4.832 -5.778 0.329 1.00 0.00 C ATOM 163 CE1 HIS A 39 6.428 -6.880 -0.635 1.00 0.00 C ATOM 164 NE2 HIS A 39 5.298 -6.221 -0.905 1.00 0.00 N ATOM 0 H HIS A 39 3.371 -6.601 3.952 1.00 50.00 H new ATOM 0 HA HIS A 39 5.800 -8.147 3.003 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.935 -5.218 3.071 1.00 0.00 H new ATOM 0 HB3 HIS A 39 6.643 -5.602 3.145 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.508 -7.319 1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.929 -5.205 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 39 7.046 -7.354 -1.383 1.00 0.00 H new ATOM 172 N PRO A 40 7.154 -7.566 5.055 1.00 50.00 N ATOM 173 CA PRO A 40 7.809 -7.580 6.386 1.00 50.00 C ATOM 174 C PRO A 40 7.980 -6.150 6.907 1.00 50.00 C ATOM 175 O PRO A 40 8.016 -5.204 6.146 1.00 50.00 O ATOM 176 CB PRO A 40 9.165 -8.228 6.111 1.00 0.00 C ATOM 177 CG PRO A 40 9.427 -7.975 4.659 1.00 0.00 C ATOM 178 CD PRO A 40 8.085 -7.905 3.974 1.00 0.00 C ATOM 0 HA PRO A 40 7.236 -8.114 7.144 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.945 -7.791 6.735 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.144 -9.296 6.328 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.978 -7.045 4.523 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.036 -8.772 4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.077 -7.150 3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.825 -8.855 3.506 1.00 0.00 H new ATOM 186 N VAL A 41 8.084 -5.985 8.198 1.00 50.00 N ATOM 187 CA VAL A 41 8.251 -4.615 8.765 1.00 50.00 C ATOM 188 C VAL A 41 7.030 -3.747 8.416 1.00 50.00 C ATOM 189 O VAL A 41 5.956 -3.945 8.948 1.00 50.00 O ATOM 190 CB VAL A 41 9.532 -4.078 8.120 1.00 0.00 C ATOM 191 CG1 VAL A 41 9.951 -2.781 8.815 1.00 0.00 C ATOM 192 CG2 VAL A 41 10.647 -5.115 8.269 1.00 0.00 C ATOM 0 H VAL A 41 8.061 -6.739 8.885 1.00 50.00 H new ATOM 0 HA VAL A 41 8.324 -4.612 9.853 1.00 50.00 H new ATOM 0 HB VAL A 41 9.351 -3.882 7.063 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.863 -2.400 8.355 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.157 -2.041 8.714 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.132 -2.977 9.872 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.560 -4.736 7.811 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.825 -5.308 9.327 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.351 -6.041 7.776 1.00 0.00 H new ATOM 202 N PHE A 42 7.172 -2.791 7.533 1.00 50.00 N ATOM 203 CA PHE A 42 6.002 -1.936 7.174 1.00 50.00 C ATOM 204 C PHE A 42 5.924 -1.756 5.655 1.00 50.00 C ATOM 205 O PHE A 42 6.864 -2.035 4.937 1.00 50.00 O ATOM 206 CB PHE A 42 6.260 -0.596 7.865 1.00 0.00 C ATOM 207 CG PHE A 42 7.433 0.093 7.210 1.00 0.00 C ATOM 208 CD1 PHE A 42 7.229 0.911 6.094 1.00 0.00 C ATOM 209 CD2 PHE A 42 8.725 -0.088 7.717 1.00 0.00 C ATOM 210 CE1 PHE A 42 8.315 1.550 5.486 1.00 0.00 C ATOM 211 CE2 PHE A 42 9.812 0.550 7.110 1.00 0.00 C ATOM 212 CZ PHE A 42 9.608 1.370 5.993 1.00 0.00 C ATOM 0 H PHE A 42 8.041 -2.567 7.049 1.00 50.00 H new ATOM 0 HA PHE A 42 5.056 -2.378 7.488 1.00 50.00 H new ATOM 0 HB2 PHE A 42 5.373 0.034 7.801 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.463 -0.754 8.924 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.232 1.049 5.701 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.883 -0.721 8.578 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.156 2.182 4.625 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.808 0.410 7.503 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.447 1.863 5.523 1.00 0.00 H new ATOM 222 N CYS A 43 4.806 -1.299 5.158 1.00 50.00 N ATOM 223 CA CYS A 43 4.664 -1.111 3.683 1.00 50.00 C ATOM 224 C CYS A 43 5.520 0.065 3.203 1.00 50.00 C ATOM 225 O CYS A 43 5.469 1.141 3.764 1.00 50.00 O ATOM 226 CB CYS A 43 3.182 -0.813 3.461 1.00 0.00 C ATOM 227 SG CYS A 43 2.193 -2.233 3.986 1.00 0.00 S ATOM 0 H CYS A 43 3.985 -1.048 5.708 1.00 50.00 H new ATOM 0 HA CYS A 43 4.995 -1.989 3.128 1.00 50.00 H new ATOM 0 HB2 CYS A 43 2.891 0.074 4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.998 -0.598 2.409 1.00 0.00 H new ATOM 232 N PRO A 44 6.276 -0.180 2.168 1.00 50.00 N ATOM 233 CA PRO A 44 7.149 0.872 1.594 1.00 50.00 C ATOM 234 C PRO A 44 6.308 1.930 0.877 1.00 50.00 C ATOM 235 O PRO A 44 5.121 2.054 1.102 1.00 50.00 O ATOM 236 CB PRO A 44 8.029 0.112 0.608 1.00 0.00 C ATOM 237 CG PRO A 44 7.233 -1.098 0.240 1.00 0.00 C ATOM 238 CD PRO A 44 6.389 -1.448 1.439 1.00 0.00 C ATOM 0 HA PRO A 44 7.729 1.406 2.347 1.00 50.00 H new ATOM 0 HB2 PRO A 44 8.255 0.718 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.982 -0.164 1.059 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.606 -0.898 -0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.890 -1.926 -0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.411 -1.828 1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.860 -2.219 2.048 1.00 0.00 H new ATOM 246 N ARG A 45 6.922 2.697 0.023 1.00 50.00 N ATOM 247 CA ARG A 45 6.171 3.761 -0.708 1.00 50.00 C ATOM 248 C ARG A 45 5.434 3.174 -1.916 1.00 50.00 C ATOM 249 O ARG A 45 4.453 3.718 -2.381 1.00 50.00 O ATOM 250 CB ARG A 45 7.240 4.755 -1.167 1.00 0.00 C ATOM 251 CG ARG A 45 8.114 4.109 -2.244 1.00 0.00 C ATOM 252 CD ARG A 45 9.332 4.997 -2.515 1.00 0.00 C ATOM 253 NE ARG A 45 8.767 6.265 -3.057 1.00 0.00 N ATOM 254 CZ ARG A 45 9.561 7.253 -3.369 1.00 0.00 C ATOM 255 NH1 ARG A 45 10.548 7.059 -4.200 1.00 0.00 N ATOM 256 NH2 ARG A 45 9.368 8.435 -2.849 1.00 0.00 N ATOM 0 H ARG A 45 7.915 2.635 -0.203 1.00 50.00 H new ATOM 0 HA ARG A 45 5.414 4.230 -0.079 1.00 50.00 H new ATOM 0 HB2 ARG A 45 6.768 5.656 -1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.855 5.060 -0.320 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.437 3.120 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.539 3.973 -3.160 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.902 5.176 -1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.011 4.530 -3.228 1.00 0.00 H new ATOM 0 HE ARG A 45 7.760 6.361 -3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.699 6.135 -4.606 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.169 7.831 -4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.597 8.586 -2.199 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.989 9.207 -3.093 1.00 0.00 H new ATOM 270 N ARG A 46 5.900 2.071 -2.433 1.00 50.00 N ATOM 271 CA ARG A 46 5.226 1.459 -3.615 1.00 50.00 C ATOM 272 C ARG A 46 3.883 0.845 -3.211 1.00 50.00 C ATOM 273 O ARG A 46 3.049 0.554 -4.046 1.00 50.00 O ATOM 274 CB ARG A 46 6.185 0.371 -4.096 1.00 0.00 C ATOM 275 CG ARG A 46 7.457 1.020 -4.646 1.00 0.00 C ATOM 276 CD ARG A 46 8.439 -0.070 -5.073 1.00 0.00 C ATOM 277 NE ARG A 46 7.743 -0.798 -6.171 1.00 0.00 N ATOM 278 CZ ARG A 46 8.339 -1.789 -6.777 1.00 0.00 C ATOM 279 NH1 ARG A 46 9.613 -1.717 -7.045 1.00 0.00 N ATOM 280 NH2 ARG A 46 7.659 -2.850 -7.115 1.00 0.00 N ATOM 0 H ARG A 46 6.717 1.567 -2.089 1.00 50.00 H new ATOM 0 HA ARG A 46 5.014 2.195 -4.391 1.00 50.00 H new ATOM 0 HB2 ARG A 46 6.433 -0.300 -3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.709 -0.233 -4.868 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.214 1.659 -5.495 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.911 1.657 -3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.381 0.358 -5.417 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.676 -0.737 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 46 6.801 -0.522 -6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.144 -0.887 -6.781 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.079 -2.491 -7.518 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.662 -2.905 -6.906 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.124 -3.624 -7.588 1.00 0.00 H new ATOM 294 N TYR A 47 3.666 0.638 -1.942 1.00 50.00 N ATOM 295 CA TYR A 47 2.373 0.035 -1.504 1.00 50.00 C ATOM 296 C TYR A 47 1.738 0.861 -0.383 1.00 50.00 C ATOM 297 O TYR A 47 2.414 1.524 0.378 1.00 50.00 O ATOM 298 CB TYR A 47 2.737 -1.354 -0.982 1.00 0.00 C ATOM 299 CG TYR A 47 3.243 -2.213 -2.114 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.513 -1.984 -2.657 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.443 -3.245 -2.619 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.982 -2.786 -3.706 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.910 -4.047 -3.665 1.00 0.00 C ATOM 304 CZ TYR A 47 4.180 -3.818 -4.209 1.00 0.00 C ATOM 305 OH TYR A 47 4.641 -4.609 -5.241 1.00 0.00 O ATOM 0 H TYR A 47 4.322 0.858 -1.193 1.00 50.00 H new ATOM 0 HA TYR A 47 1.652 -0.001 -2.320 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.499 -1.272 -0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.865 -1.819 -0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.131 -1.189 -2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.463 -3.422 -2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.961 -2.608 -4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.292 -4.843 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 47 3.962 -5.278 -5.469 1.00 0.00 H new ATOM 315 N LYS A 48 0.438 0.810 -0.269 1.00 50.00 N ATOM 316 CA LYS A 48 -0.252 1.570 0.809 1.00 50.00 C ATOM 317 C LYS A 48 -0.586 0.619 1.964 1.00 50.00 C ATOM 318 O LYS A 48 -0.938 -0.524 1.754 1.00 50.00 O ATOM 319 CB LYS A 48 -1.526 2.112 0.161 1.00 0.00 C ATOM 320 CG LYS A 48 -1.158 3.198 -0.853 1.00 0.00 C ATOM 321 CD LYS A 48 -2.422 3.678 -1.568 1.00 0.00 C ATOM 322 CE LYS A 48 -2.062 4.803 -2.543 1.00 0.00 C ATOM 323 NZ LYS A 48 -3.345 5.158 -3.218 1.00 0.00 N ATOM 0 H LYS A 48 -0.177 0.272 -0.880 1.00 50.00 H new ATOM 0 HA LYS A 48 0.358 2.375 1.218 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -2.067 1.305 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.190 2.520 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.674 4.034 -0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.444 2.807 -1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.885 2.851 -2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.152 4.033 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.643 5.661 -2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.314 4.475 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.177 5.923 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.718 4.324 -3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.035 5.474 -2.507 1.00 0.00 H new ATOM 337 N GLN A 49 -0.465 1.075 3.179 1.00 50.00 N ATOM 338 CA GLN A 49 -0.759 0.187 4.340 1.00 50.00 C ATOM 339 C GLN A 49 -2.257 0.178 4.657 1.00 50.00 C ATOM 340 O GLN A 49 -2.768 1.062 5.316 1.00 50.00 O ATOM 341 CB GLN A 49 0.033 0.786 5.503 1.00 0.00 C ATOM 342 CG GLN A 49 -0.139 -0.090 6.747 1.00 0.00 C ATOM 343 CD GLN A 49 0.360 0.667 7.980 1.00 0.00 C ATOM 344 OE1 GLN A 49 1.330 1.395 7.909 1.00 0.00 O ATOM 345 NE2 GLN A 49 -0.268 0.523 9.114 1.00 0.00 N ATOM 0 H GLN A 49 -0.176 2.023 3.419 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.481 -0.848 4.141 1.00 50.00 H new ATOM 0 HB2 GLN A 49 1.088 0.857 5.239 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.313 1.799 5.708 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.188 -0.359 6.873 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.417 -1.020 6.629 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.082 -0.089 9.172 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.055 1.022 9.943 1.00 0.00 H new ATOM 354 N ILE A 50 -2.965 -0.823 4.203 1.00 50.00 N ATOM 355 CA ILE A 50 -4.426 -0.891 4.495 1.00 50.00 C ATOM 356 C ILE A 50 -4.643 -1.014 6.003 1.00 50.00 C ATOM 357 O ILE A 50 -5.618 -0.535 6.545 1.00 50.00 O ATOM 358 CB ILE A 50 -4.921 -2.152 3.786 1.00 0.00 C ATOM 359 CG1 ILE A 50 -4.734 -2.005 2.276 1.00 0.00 C ATOM 360 CG2 ILE A 50 -6.403 -2.363 4.101 1.00 0.00 C ATOM 361 CD1 ILE A 50 -4.949 -3.364 1.606 1.00 0.00 C ATOM 0 H ILE A 50 -2.596 -1.593 3.645 1.00 50.00 H new ATOM 0 HA ILE A 50 -4.958 -0.002 4.157 1.00 50.00 H new ATOM 0 HB ILE A 50 -4.348 -3.011 4.135 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.440 -1.275 1.880 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.734 -1.632 2.056 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.758 -3.262 3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.534 -2.476 5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.975 -1.502 3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -4.817 -3.264 0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.225 -4.080 1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.958 -3.718 1.816 1.00 0.00 H new ATOM 373 N GLY A 51 -3.734 -1.657 6.684 1.00 50.00 N ATOM 374 CA GLY A 51 -3.879 -1.816 8.155 1.00 50.00 C ATOM 375 C GLY A 51 -2.901 -2.881 8.650 1.00 50.00 C ATOM 376 O GLY A 51 -1.766 -2.593 8.969 1.00 50.00 O ATOM 0 H GLY A 51 -2.897 -2.079 6.283 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -3.684 -0.867 8.655 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -4.901 -2.103 8.402 1.00 50.00 H new ATOM 380 N THR A 52 -3.333 -4.110 8.717 1.00 50.00 N ATOM 381 CA THR A 52 -2.427 -5.194 9.194 1.00 50.00 C ATOM 382 C THR A 52 -2.832 -6.533 8.570 1.00 50.00 C ATOM 383 O THR A 52 -3.995 -6.884 8.532 1.00 50.00 O ATOM 384 CB THR A 52 -2.619 -5.227 10.713 1.00 0.00 C ATOM 385 OG1 THR A 52 -3.884 -5.797 11.014 1.00 0.00 O ATOM 386 CG2 THR A 52 -2.553 -3.806 11.274 1.00 0.00 C ATOM 0 H THR A 52 -4.274 -4.411 8.462 1.00 50.00 H new ATOM 0 HA THR A 52 -1.387 -5.018 8.918 1.00 50.00 H new ATOM 0 HB THR A 52 -1.829 -5.827 11.164 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.593 -5.160 10.784 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.690 -3.835 12.355 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.582 -3.368 11.043 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.340 -3.200 10.824 1.00 0.00 H new ATOM 394 N CYS A 53 -1.883 -7.281 8.081 1.00 50.00 N ATOM 395 CA CYS A 53 -2.212 -8.596 7.458 1.00 50.00 C ATOM 396 C CYS A 53 -2.913 -9.501 8.473 1.00 50.00 C ATOM 397 O CYS A 53 -3.909 -10.133 8.179 1.00 50.00 O ATOM 398 CB CYS A 53 -0.860 -9.187 7.062 1.00 0.00 C ATOM 399 SG CYS A 53 -1.091 -10.418 5.753 1.00 0.00 S ATOM 0 H CYS A 53 -0.892 -7.039 8.085 1.00 50.00 H new ATOM 0 HA CYS A 53 -2.884 -8.495 6.605 1.00 50.00 H new ATOM 0 HB2 CYS A 53 -0.194 -8.396 6.717 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.386 -9.648 7.929 1.00 0.00 H new ATOM 404 N GLY A 54 -2.396 -9.564 9.664 1.00 50.00 N ATOM 405 CA GLY A 54 -3.015 -10.425 10.710 1.00 50.00 C ATOM 406 C GLY A 54 -2.012 -10.625 11.848 1.00 50.00 C ATOM 407 O GLY A 54 -2.361 -10.582 13.011 1.00 50.00 O ATOM 0 H GLY A 54 -1.565 -9.053 9.962 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -3.926 -9.962 11.088 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -3.300 -11.388 10.285 1.00 50.00 H new ATOM 411 N LEU A 55 -0.769 -10.837 11.517 1.00 50.00 N ATOM 412 CA LEU A 55 0.265 -11.035 12.573 1.00 50.00 C ATOM 413 C LEU A 55 1.325 -9.933 12.479 1.00 50.00 C ATOM 414 O LEU A 55 1.492 -9.319 11.444 1.00 50.00 O ATOM 415 CB LEU A 55 0.881 -12.402 12.271 1.00 0.00 C ATOM 416 CG LEU A 55 -0.211 -13.474 12.322 1.00 0.00 C ATOM 417 CD1 LEU A 55 0.415 -14.851 12.090 1.00 0.00 C ATOM 418 CD2 LEU A 55 -0.887 -13.448 13.694 1.00 0.00 C ATOM 0 H LEU A 55 -0.423 -10.882 10.559 1.00 50.00 H new ATOM 0 HA LEU A 55 -0.152 -10.992 13.579 1.00 50.00 H new ATOM 0 HB2 LEU A 55 1.351 -12.392 11.288 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.663 -12.629 12.996 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.951 -13.275 11.547 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.362 -15.615 12.126 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.898 -14.871 11.113 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.155 -15.049 12.865 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -1.665 -14.211 13.731 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.146 -13.647 14.468 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -1.333 -12.467 13.862 1.00 0.00 H new ATOM 430 N PRO A 56 2.008 -9.721 13.569 1.00 50.00 N ATOM 431 CA PRO A 56 3.065 -8.682 13.614 1.00 50.00 C ATOM 432 C PRO A 56 4.285 -9.128 12.803 1.00 50.00 C ATOM 433 O PRO A 56 5.234 -8.387 12.632 1.00 50.00 O ATOM 434 CB PRO A 56 3.404 -8.580 15.097 1.00 0.00 C ATOM 435 CG PRO A 56 3.014 -9.904 15.675 1.00 0.00 C ATOM 436 CD PRO A 56 1.863 -10.422 14.851 1.00 0.00 C ATOM 0 HA PRO A 56 2.750 -7.729 13.189 1.00 50.00 H new ATOM 0 HB2 PRO A 56 4.465 -8.381 15.247 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.857 -7.765 15.572 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.853 -10.600 15.646 1.00 0.00 H new ATOM 0 HG3 PRO A 56 2.723 -9.798 16.720 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.916 -11.503 14.724 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.904 -10.203 15.321 1.00 0.00 H new ATOM 444 N GLY A 57 4.268 -10.332 12.301 1.00 50.00 N ATOM 445 CA GLY A 57 5.424 -10.823 11.501 1.00 50.00 C ATOM 446 C GLY A 57 5.456 -10.095 10.156 1.00 50.00 C ATOM 447 O GLY A 57 6.503 -9.887 9.577 1.00 50.00 O ATOM 0 H GLY A 57 3.503 -10.997 12.411 1.00 50.00 H new ATOM 0 HA2 GLY A 57 6.354 -10.651 12.042 1.00 50.00 H new ATOM 0 HA3 GLY A 57 5.341 -11.898 11.343 1.00 50.00 H new ATOM 451 N THR A 58 4.315 -9.707 9.654 1.00 50.00 N ATOM 452 CA THR A 58 4.282 -8.994 8.346 1.00 50.00 C ATOM 453 C THR A 58 3.274 -7.844 8.391 1.00 50.00 C ATOM 454 O THR A 58 2.420 -7.782 9.253 1.00 50.00 O ATOM 455 CB THR A 58 3.844 -10.049 7.329 1.00 0.00 C ATOM 456 OG1 THR A 58 4.544 -11.261 7.571 1.00 0.00 O ATOM 457 CG2 THR A 58 4.145 -9.555 5.914 1.00 0.00 C ATOM 0 H THR A 58 3.406 -9.853 10.093 1.00 50.00 H new ATOM 0 HA THR A 58 5.248 -8.558 8.092 1.00 50.00 H new ATOM 0 HB THR A 58 2.773 -10.224 7.428 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.262 -11.937 6.920 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.832 -10.309 5.191 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.603 -8.628 5.729 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.215 -9.376 5.811 1.00 0.00 H new ATOM 465 N LYS A 59 3.365 -6.938 7.459 1.00 50.00 N ATOM 466 CA LYS A 59 2.415 -5.790 7.424 1.00 50.00 C ATOM 467 C LYS A 59 1.633 -5.817 6.110 1.00 50.00 C ATOM 468 O LYS A 59 2.204 -5.905 5.040 1.00 50.00 O ATOM 469 CB LYS A 59 3.299 -4.545 7.504 1.00 0.00 C ATOM 470 CG LYS A 59 2.421 -3.298 7.637 1.00 0.00 C ATOM 471 CD LYS A 59 1.867 -3.213 9.060 1.00 0.00 C ATOM 472 CE LYS A 59 1.076 -1.912 9.222 1.00 0.00 C ATOM 473 NZ LYS A 59 0.493 -1.988 10.591 1.00 0.00 N ATOM 0 H LYS A 59 4.062 -6.943 6.714 1.00 50.00 H new ATOM 0 HA LYS A 59 1.687 -5.817 8.234 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.973 -4.620 8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.921 -4.471 6.612 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.002 -2.405 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.602 -3.338 6.919 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.225 -4.070 9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.683 -3.248 9.782 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.722 -1.041 9.115 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.297 -1.826 8.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.490 -1.650 10.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.513 -2.974 10.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.049 -1.394 11.239 1.00 0.00 H new ATOM 487 N CYS A 60 0.334 -5.756 6.178 1.00 50.00 N ATOM 488 CA CYS A 60 -0.477 -5.795 4.927 1.00 50.00 C ATOM 489 C CYS A 60 -0.179 -4.571 4.059 1.00 50.00 C ATOM 490 O CYS A 60 -0.175 -3.450 4.528 1.00 50.00 O ATOM 491 CB CYS A 60 -1.930 -5.785 5.401 1.00 0.00 C ATOM 492 SG CYS A 60 -3.036 -5.763 3.970 1.00 0.00 S ATOM 0 H CYS A 60 -0.202 -5.681 7.042 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.254 -6.670 4.316 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.129 -6.664 6.014 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.113 -4.912 6.028 1.00 0.00 H new ATOM 497 N CYS A 61 0.071 -4.782 2.794 1.00 50.00 N ATOM 498 CA CYS A 61 0.377 -3.640 1.888 1.00 50.00 C ATOM 499 C CYS A 61 -0.558 -3.663 0.674 1.00 50.00 C ATOM 500 O CYS A 61 -1.098 -4.690 0.316 1.00 50.00 O ATOM 501 CB CYS A 61 1.825 -3.868 1.455 1.00 0.00 C ATOM 502 SG CYS A 61 2.913 -3.777 2.898 1.00 0.00 S ATOM 0 H CYS A 61 0.076 -5.700 2.349 1.00 50.00 H new ATOM 0 HA CYS A 61 0.240 -2.674 2.373 1.00 50.00 H new ATOM 0 HB2 CYS A 61 1.922 -4.842 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.117 -3.119 0.719 1.00 0.00 H new ATOM 507 N LYS A 62 -0.756 -2.540 0.040 1.00 50.00 N ATOM 508 CA LYS A 62 -1.660 -2.503 -1.146 1.00 50.00 C ATOM 509 C LYS A 62 -1.045 -1.647 -2.258 1.00 50.00 C ATOM 510 O LYS A 62 -0.495 -0.594 -2.011 1.00 50.00 O ATOM 511 CB LYS A 62 -2.952 -1.866 -0.632 1.00 0.00 C ATOM 512 CG LYS A 62 -4.008 -1.878 -1.739 1.00 0.00 C ATOM 513 CD LYS A 62 -5.233 -1.081 -1.281 1.00 0.00 C ATOM 514 CE LYS A 62 -6.332 -1.184 -2.340 1.00 0.00 C ATOM 515 NZ LYS A 62 -6.687 -2.630 -2.380 1.00 0.00 N ATOM 0 H LYS A 62 -0.332 -1.647 0.291 1.00 50.00 H new ATOM 0 HA LYS A 62 -1.830 -3.493 -1.568 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.317 -2.412 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -2.761 -0.843 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.599 -1.445 -2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.294 -2.903 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.595 -1.465 -0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -4.963 -0.037 -1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.194 -0.572 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -5.980 -0.836 -3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -7.709 -2.732 -2.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -6.163 -3.095 -3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.437 -3.074 -1.473 1.00 0.00 H new ATOM 529 N LYS A 63 -1.135 -2.090 -3.482 1.00 50.00 N ATOM 530 CA LYS A 63 -0.556 -1.296 -4.604 1.00 50.00 C ATOM 531 C LYS A 63 -1.534 -0.198 -5.029 1.00 50.00 C ATOM 532 O LYS A 63 -2.734 -0.383 -4.978 1.00 50.00 O ATOM 533 CB LYS A 63 -0.348 -2.299 -5.740 1.00 0.00 C ATOM 534 CG LYS A 63 0.733 -3.305 -5.340 1.00 0.00 C ATOM 535 CD LYS A 63 0.921 -4.329 -6.462 1.00 0.00 C ATOM 536 CE LYS A 63 1.711 -3.690 -7.605 1.00 0.00 C ATOM 537 NZ LYS A 63 1.822 -4.759 -8.635 1.00 0.00 N ATOM 0 H LYS A 63 -1.583 -2.965 -3.754 1.00 50.00 H new ATOM 0 HA LYS A 63 0.375 -0.804 -4.324 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.281 -2.819 -5.956 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.055 -1.777 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.672 -2.787 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.450 -3.810 -4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.449 -5.205 -6.085 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.049 -4.672 -6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.197 -2.813 -7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.694 -3.360 -7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.352 -4.398 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.321 -5.578 -8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.870 -5.048 -8.939 1.00 0.00 H new ATOM 551 N PRO A 64 -0.984 0.914 -5.437 1.00 50.00 N ATOM 552 CA PRO A 64 -1.819 2.058 -5.879 1.00 50.00 C ATOM 553 C PRO A 64 -2.447 1.763 -7.246 1.00 50.00 C ATOM 554 O PRO A 64 -3.288 0.881 -7.312 1.00 99.99 O ATOM 555 CB PRO A 64 -0.825 3.211 -5.974 1.00 0.00 C ATOM 556 CG PRO A 64 0.505 2.559 -6.192 1.00 0.00 C ATOM 557 CD PRO A 64 0.451 1.209 -5.523 1.00 0.00 C ATOM 558 OXT PRO A 64 -2.077 2.425 -8.201 1.00 50.00 O ATOM 0 HA PRO A 64 -2.647 2.272 -5.204 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -1.075 3.881 -6.796 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -0.827 3.810 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.712 2.453 -7.257 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.306 3.166 -5.770 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.980 0.454 -6.104 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.914 1.233 -4.536 1.00 0.00 H new TER 566 PRO A 64