USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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 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 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -3! C(o=-3!,f=-6!) USER MOD Single : A 47 TYR OH : rot -30:sc= -2.14! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 28 -8.642 -4.667 6.051 1.00 50.00 N ATOM 2 CA PRO A 28 -7.631 -5.242 6.981 1.00 50.00 C ATOM 3 C PRO A 28 -7.766 -6.767 7.040 1.00 50.00 C ATOM 4 O PRO A 28 -8.827 -7.315 6.815 1.00 50.00 O ATOM 5 CB PRO A 28 -7.974 -4.615 8.328 1.00 0.00 C ATOM 6 CG PRO A 28 -9.420 -4.265 8.227 1.00 0.00 C ATOM 7 CD PRO A 28 -9.690 -3.945 6.780 1.00 0.00 C ATOM 0 HA PRO A 28 -6.605 -5.037 6.674 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -7.792 -5.311 9.147 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.365 -3.731 8.520 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.043 -5.094 8.562 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.657 -3.412 8.862 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.684 -4.274 6.478 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.639 -2.872 6.593 1.00 0.00 H new ATOM 17 N VAL A 29 -6.700 -7.457 7.340 1.00 50.00 N ATOM 18 CA VAL A 29 -6.772 -8.944 7.410 1.00 50.00 C ATOM 19 C VAL A 29 -7.278 -9.510 6.079 1.00 50.00 C ATOM 20 O VAL A 29 -7.681 -8.778 5.197 1.00 50.00 O ATOM 21 CB VAL A 29 -7.767 -9.243 8.531 1.00 0.00 C ATOM 22 CG1 VAL A 29 -7.855 -10.755 8.742 1.00 0.00 C ATOM 23 CG2 VAL A 29 -7.295 -8.576 9.824 1.00 0.00 C ATOM 0 H VAL A 29 -5.783 -7.056 7.539 1.00 50.00 H new ATOM 0 HA VAL A 29 -5.798 -9.396 7.600 1.00 50.00 H new ATOM 0 HB VAL A 29 -8.748 -8.855 8.259 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.564 -10.970 9.541 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.190 -11.232 7.821 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.873 -11.142 9.014 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.005 -8.789 10.623 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.314 -8.964 10.097 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.230 -7.498 9.675 1.00 0.00 H new ATOM 33 N THR A 30 -7.254 -10.808 5.931 1.00 50.00 N ATOM 34 CA THR A 30 -7.727 -11.435 4.660 1.00 50.00 C ATOM 35 C THR A 30 -7.291 -10.601 3.454 1.00 50.00 C ATOM 36 O THR A 30 -7.932 -10.602 2.423 1.00 50.00 O ATOM 37 CB THR A 30 -9.252 -11.464 4.763 1.00 0.00 C ATOM 38 OG1 THR A 30 -9.635 -12.267 5.871 1.00 0.00 O ATOM 39 CG2 THR A 30 -9.834 -12.051 3.474 1.00 0.00 C ATOM 0 H THR A 30 -6.926 -11.465 6.639 1.00 50.00 H new ATOM 0 HA THR A 30 -7.309 -12.433 4.523 1.00 50.00 H new ATOM 0 HB THR A 30 -9.631 -10.452 4.904 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.612 -12.285 5.939 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.922 -12.074 3.543 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.537 -11.433 2.626 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.458 -13.065 3.334 1.00 0.00 H new ATOM 47 N CYS A 31 -6.201 -9.893 3.570 1.00 50.00 N ATOM 48 CA CYS A 31 -5.730 -9.069 2.421 1.00 50.00 C ATOM 49 C CYS A 31 -5.732 -9.914 1.144 1.00 50.00 C ATOM 50 O CYS A 31 -5.794 -9.400 0.045 1.00 50.00 O ATOM 51 CB CYS A 31 -4.310 -8.641 2.794 1.00 0.00 C ATOM 52 SG CYS A 31 -4.388 -7.387 4.089 1.00 0.00 S ATOM 0 H CYS A 31 -5.619 -9.849 4.406 1.00 50.00 H new ATOM 0 HA CYS A 31 -6.369 -8.207 2.232 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -3.737 -9.502 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.795 -8.245 1.919 1.00 0.00 H new ATOM 57 N LEU A 32 -5.675 -11.212 1.283 1.00 50.00 N ATOM 58 CA LEU A 32 -5.683 -12.095 0.082 1.00 50.00 C ATOM 59 C LEU A 32 -6.942 -11.842 -0.747 1.00 50.00 C ATOM 60 O LEU A 32 -6.897 -11.768 -1.960 1.00 50.00 O ATOM 61 CB LEU A 32 -5.691 -13.519 0.641 1.00 0.00 C ATOM 62 CG LEU A 32 -4.383 -13.781 1.388 1.00 0.00 C ATOM 63 CD1 LEU A 32 -4.501 -15.083 2.183 1.00 0.00 C ATOM 64 CD2 LEU A 32 -3.237 -13.901 0.381 1.00 0.00 C ATOM 0 H LEU A 32 -5.623 -11.699 2.178 1.00 50.00 H new ATOM 0 HA LEU A 32 -4.828 -11.916 -0.570 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -6.539 -13.653 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.810 -14.238 -0.169 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.183 -12.955 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.569 -15.270 2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.318 -14.999 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.701 -15.909 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.304 -14.088 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.437 -14.727 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.152 -12.974 -0.186 1.00 0.00 H new ATOM 76 N LYS A 33 -8.063 -11.709 -0.100 1.00 50.00 N ATOM 77 CA LYS A 33 -9.332 -11.460 -0.844 1.00 50.00 C ATOM 78 C LYS A 33 -9.307 -10.070 -1.479 1.00 50.00 C ATOM 79 O LYS A 33 -9.852 -9.851 -2.544 1.00 50.00 O ATOM 80 CB LYS A 33 -10.431 -11.550 0.213 1.00 0.00 C ATOM 81 CG LYS A 33 -10.671 -13.016 0.574 1.00 0.00 C ATOM 82 CD LYS A 33 -11.101 -13.784 -0.678 1.00 0.00 C ATOM 83 CE LYS A 33 -11.729 -15.120 -0.271 1.00 0.00 C ATOM 84 NZ LYS A 33 -12.072 -15.783 -1.561 1.00 0.00 N ATOM 0 H LYS A 33 -8.158 -11.762 0.914 1.00 50.00 H new ATOM 0 HA LYS A 33 -9.486 -12.174 -1.653 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -10.143 -10.988 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.350 -11.102 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.763 -13.453 0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.440 -13.092 1.343 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.816 -13.194 -1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.240 -13.957 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.034 -15.724 0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.615 -14.970 0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.509 -16.708 -1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.740 -15.187 -2.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.207 -15.917 -2.123 1.00 0.00 H new ATOM 98 N SER A 34 -8.675 -9.128 -0.837 1.00 50.00 N ATOM 99 CA SER A 34 -8.612 -7.753 -1.406 1.00 50.00 C ATOM 100 C SER A 34 -7.591 -7.706 -2.547 1.00 50.00 C ATOM 101 O SER A 34 -7.595 -6.804 -3.361 1.00 50.00 O ATOM 102 CB SER A 34 -8.171 -6.862 -0.244 1.00 0.00 C ATOM 103 OG SER A 34 -9.157 -6.901 0.779 1.00 0.00 O ATOM 0 H SER A 34 -8.199 -9.251 0.057 1.00 50.00 H new ATOM 0 HA SER A 34 -9.566 -7.429 -1.821 1.00 50.00 H new ATOM 0 HB2 SER A 34 -7.212 -7.202 0.146 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.029 -5.838 -0.589 1.00 0.00 H new ATOM 0 HG SER A 34 -8.876 -6.332 1.526 1.00 0.00 H new ATOM 109 N GLY A 35 -6.722 -8.679 -2.615 1.00 50.00 N ATOM 110 CA GLY A 35 -5.706 -8.700 -3.706 1.00 50.00 C ATOM 111 C GLY A 35 -4.428 -7.998 -3.240 1.00 50.00 C ATOM 112 O GLY A 35 -3.446 -7.945 -3.953 1.00 50.00 O ATOM 0 H GLY A 35 -6.672 -9.461 -1.961 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -5.484 -9.729 -3.988 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -6.101 -8.204 -4.593 1.00 50.00 H new ATOM 116 N ALA A 36 -4.428 -7.461 -2.052 1.00 50.00 N ATOM 117 CA ALA A 36 -3.207 -6.765 -1.552 1.00 50.00 C ATOM 118 C ALA A 36 -2.184 -7.787 -1.048 1.00 50.00 C ATOM 119 O ALA A 36 -2.530 -8.879 -0.642 1.00 50.00 O ATOM 120 CB ALA A 36 -3.694 -5.884 -0.401 1.00 0.00 C ATOM 0 H ALA A 36 -5.218 -7.473 -1.406 1.00 50.00 H new ATOM 0 HA ALA A 36 -2.717 -6.182 -2.332 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -2.851 -5.338 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.435 -5.177 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.144 -6.509 0.370 1.00 0.00 H new ATOM 126 N ILE A 37 -0.925 -7.439 -1.070 1.00 50.00 N ATOM 127 CA ILE A 37 0.119 -8.388 -0.589 1.00 50.00 C ATOM 128 C ILE A 37 0.678 -7.916 0.753 1.00 50.00 C ATOM 129 O ILE A 37 0.676 -6.740 1.056 1.00 50.00 O ATOM 130 CB ILE A 37 1.208 -8.363 -1.662 1.00 0.00 C ATOM 131 CG1 ILE A 37 1.837 -6.968 -1.724 1.00 0.00 C ATOM 132 CG2 ILE A 37 0.592 -8.706 -3.020 1.00 0.00 C ATOM 133 CD1 ILE A 37 3.323 -7.096 -2.072 1.00 0.00 C ATOM 0 H ILE A 37 -0.575 -6.539 -1.400 1.00 50.00 H new ATOM 0 HA ILE A 37 -0.275 -9.393 -0.436 1.00 50.00 H new ATOM 0 HB ILE A 37 1.977 -9.095 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.328 -6.360 -2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.719 -6.461 -0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.367 -8.689 -3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.147 -9.700 -2.977 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.177 -7.974 -3.266 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.773 -6.104 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.826 -7.689 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.429 -7.587 -3.040 1.00 0.00 H new ATOM 145 N CYS A 38 1.159 -8.820 1.559 1.00 50.00 N ATOM 146 CA CYS A 38 1.718 -8.416 2.879 1.00 50.00 C ATOM 147 C CYS A 38 3.228 -8.196 2.764 1.00 50.00 C ATOM 148 O CYS A 38 3.898 -8.826 1.969 1.00 50.00 O ATOM 149 CB CYS A 38 1.408 -9.584 3.815 1.00 0.00 C ATOM 150 SG CYS A 38 -0.387 -9.777 3.956 1.00 0.00 S ATOM 0 H CYS A 38 1.189 -9.820 1.361 1.00 50.00 H new ATOM 0 HA CYS A 38 1.290 -7.482 3.245 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.855 -10.501 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.844 -9.404 4.797 1.00 0.00 H new ATOM 155 N HIS A 39 3.767 -7.303 3.545 1.00 50.00 N ATOM 156 CA HIS A 39 5.233 -7.039 3.474 1.00 50.00 C ATOM 157 C HIS A 39 5.817 -6.923 4.884 1.00 50.00 C ATOM 158 O HIS A 39 5.163 -6.439 5.787 1.00 50.00 O ATOM 159 CB HIS A 39 5.354 -5.709 2.728 1.00 0.00 C ATOM 160 CG HIS A 39 6.748 -5.561 2.186 1.00 0.00 C ATOM 161 ND1 HIS A 39 7.794 -5.079 2.957 1.00 0.00 N ATOM 162 CD2 HIS A 39 7.286 -5.830 0.951 1.00 0.00 C ATOM 163 CE1 HIS A 39 8.896 -5.071 2.186 1.00 0.00 C ATOM 164 NE2 HIS A 39 8.642 -5.519 0.954 1.00 0.00 N ATOM 0 H HIS A 39 3.257 -6.744 4.229 1.00 50.00 H new ATOM 0 HA HIS A 39 5.777 -7.839 2.973 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.630 -5.670 1.914 1.00 0.00 H new ATOM 0 HB3 HIS A 39 5.124 -4.882 3.399 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.738 -4.784 3.932 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.740 -6.223 0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.868 -4.742 2.522 1.00 0.00 H new ATOM 172 N PRO A 40 7.036 -7.373 5.028 1.00 50.00 N ATOM 173 CA PRO A 40 7.713 -7.316 6.346 1.00 50.00 C ATOM 174 C PRO A 40 8.014 -5.866 6.733 1.00 50.00 C ATOM 175 O PRO A 40 8.169 -5.006 5.888 1.00 50.00 O ATOM 176 CB PRO A 40 8.998 -8.112 6.124 1.00 0.00 C ATOM 177 CG PRO A 40 9.247 -8.034 4.653 1.00 0.00 C ATOM 178 CD PRO A 40 7.894 -7.966 3.992 1.00 0.00 C ATOM 0 HA PRO A 40 7.109 -7.719 7.159 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.828 -7.688 6.689 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.885 -9.145 6.452 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.843 -7.156 4.407 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.804 -8.905 4.307 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.918 -7.353 3.091 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.542 -8.954 3.696 1.00 0.00 H new ATOM 186 N VAL A 41 8.091 -5.594 8.007 1.00 50.00 N ATOM 187 CA VAL A 41 8.376 -4.205 8.472 1.00 50.00 C ATOM 188 C VAL A 41 7.237 -3.257 8.069 1.00 50.00 C ATOM 189 O VAL A 41 6.337 -3.000 8.845 1.00 50.00 O ATOM 190 CB VAL A 41 9.696 -3.815 7.796 1.00 0.00 C ATOM 191 CG1 VAL A 41 10.197 -2.497 8.390 1.00 0.00 C ATOM 192 CG2 VAL A 41 10.736 -4.909 8.042 1.00 0.00 C ATOM 0 H VAL A 41 7.968 -6.279 8.752 1.00 50.00 H new ATOM 0 HA VAL A 41 8.453 -4.142 9.557 1.00 50.00 H new ATOM 0 HB VAL A 41 9.537 -3.698 6.724 1.00 0.00 H new ATOM 0 HG11 VAL A 41 11.135 -2.216 7.912 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.455 -1.716 8.220 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.357 -2.618 9.461 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.675 -4.633 7.562 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.897 -5.024 9.114 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.379 -5.851 7.626 1.00 0.00 H new ATOM 202 N PHE A 42 7.256 -2.733 6.871 1.00 50.00 N ATOM 203 CA PHE A 42 6.163 -1.809 6.450 1.00 50.00 C ATOM 204 C PHE A 42 6.050 -1.784 4.922 1.00 50.00 C ATOM 205 O PHE A 42 6.954 -2.182 4.216 1.00 50.00 O ATOM 206 CB PHE A 42 6.572 -0.436 6.984 1.00 0.00 C ATOM 207 CG PHE A 42 7.830 0.023 6.288 1.00 0.00 C ATOM 208 CD1 PHE A 42 7.761 0.528 4.987 1.00 0.00 C ATOM 209 CD2 PHE A 42 9.064 -0.061 6.942 1.00 0.00 C ATOM 210 CE1 PHE A 42 8.926 0.954 4.337 1.00 0.00 C ATOM 211 CE2 PHE A 42 10.230 0.364 6.294 1.00 0.00 C ATOM 212 CZ PHE A 42 10.160 0.872 4.991 1.00 0.00 C ATOM 0 H PHE A 42 7.977 -2.904 6.170 1.00 50.00 H new ATOM 0 HA PHE A 42 5.191 -2.119 6.834 1.00 50.00 H new ATOM 0 HB2 PHE A 42 5.770 0.283 6.819 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.738 -0.488 8.060 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.808 0.590 4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.117 -0.454 7.947 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.872 1.345 3.332 1.00 0.00 H new ATOM 0 HE2 PHE A 42 11.183 0.300 6.799 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.059 1.201 4.491 1.00 0.00 H new ATOM 222 N CYS A 43 4.941 -1.325 4.408 1.00 50.00 N ATOM 223 CA CYS A 43 4.765 -1.281 2.927 1.00 50.00 C ATOM 224 C CYS A 43 5.615 -0.161 2.318 1.00 50.00 C ATOM 225 O CYS A 43 5.628 0.949 2.811 1.00 50.00 O ATOM 226 CB CYS A 43 3.278 -1.000 2.719 1.00 0.00 C ATOM 227 SG CYS A 43 2.302 -2.243 3.603 1.00 0.00 S ATOM 0 H CYS A 43 4.149 -0.978 4.949 1.00 50.00 H new ATOM 0 HA CYS A 43 5.080 -2.208 2.447 1.00 50.00 H new ATOM 0 HB2 CYS A 43 3.031 -0.002 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.038 -1.021 1.656 1.00 0.00 H new ATOM 232 N PRO A 44 6.296 -0.493 1.255 1.00 50.00 N ATOM 233 CA PRO A 44 7.162 0.493 0.561 1.00 50.00 C ATOM 234 C PRO A 44 6.312 1.551 -0.143 1.00 50.00 C ATOM 235 O PRO A 44 5.155 1.743 0.168 1.00 50.00 O ATOM 236 CB PRO A 44 7.933 -0.353 -0.449 1.00 0.00 C ATOM 237 CG PRO A 44 7.067 -1.548 -0.686 1.00 0.00 C ATOM 238 CD PRO A 44 6.324 -1.806 0.599 1.00 0.00 C ATOM 0 HA PRO A 44 7.819 1.038 1.239 1.00 50.00 H new ATOM 0 HB2 PRO A 44 8.109 0.197 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.909 -0.643 -0.059 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.372 -1.366 -1.505 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.669 -2.413 -0.965 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.318 -2.181 0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.832 -2.550 1.213 1.00 0.00 H new ATOM 246 N ARG A 45 6.884 2.236 -1.090 1.00 50.00 N ATOM 247 CA ARG A 45 6.114 3.286 -1.822 1.00 50.00 C ATOM 248 C ARG A 45 5.205 2.629 -2.857 1.00 50.00 C ATOM 249 O ARG A 45 4.039 2.951 -2.972 1.00 50.00 O ATOM 250 CB ARG A 45 7.161 4.159 -2.518 1.00 0.00 C ATOM 251 CG ARG A 45 8.288 4.506 -1.543 1.00 0.00 C ATOM 252 CD ARG A 45 7.722 5.294 -0.358 1.00 0.00 C ATOM 253 NE ARG A 45 8.919 5.741 0.408 1.00 0.00 N ATOM 254 CZ ARG A 45 8.874 6.843 1.107 1.00 0.00 C ATOM 255 NH1 ARG A 45 8.539 7.967 0.535 1.00 0.00 N ATOM 256 NH2 ARG A 45 9.167 6.820 2.379 1.00 0.00 N ATOM 0 H ARG A 45 7.851 2.117 -1.392 1.00 50.00 H new ATOM 0 HA ARG A 45 5.485 3.873 -1.152 1.00 50.00 H new ATOM 0 HB2 ARG A 45 7.567 3.634 -3.383 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.696 5.073 -2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.769 3.594 -1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.053 5.094 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.128 6.144 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.069 4.672 0.255 1.00 0.00 H new ATOM 0 HE ARG A 45 9.774 5.186 0.386 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.312 7.985 -0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.504 8.827 1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.431 5.942 2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.132 7.680 2.926 1.00 0.00 H new ATOM 270 N ARG A 46 5.734 1.710 -3.608 1.00 50.00 N ATOM 271 CA ARG A 46 4.905 1.021 -4.638 1.00 50.00 C ATOM 272 C ARG A 46 3.657 0.430 -3.983 1.00 50.00 C ATOM 273 O ARG A 46 2.648 0.210 -4.625 1.00 50.00 O ATOM 274 CB ARG A 46 5.795 -0.090 -5.195 1.00 0.00 C ATOM 275 CG ARG A 46 6.965 0.527 -5.962 1.00 0.00 C ATOM 276 CD ARG A 46 7.737 -0.577 -6.687 1.00 0.00 C ATOM 277 NE ARG A 46 8.425 -1.336 -5.605 1.00 0.00 N ATOM 278 CZ ARG A 46 9.130 -2.394 -5.898 1.00 0.00 C ATOM 279 NH1 ARG A 46 8.583 -3.578 -5.838 1.00 0.00 N ATOM 280 NH2 ARG A 46 10.378 -2.268 -6.254 1.00 0.00 N ATOM 0 H ARG A 46 6.705 1.403 -3.556 1.00 50.00 H new ATOM 0 HA ARG A 46 4.570 1.699 -5.423 1.00 50.00 H new ATOM 0 HB2 ARG A 46 6.168 -0.713 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.216 -0.738 -5.854 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.597 1.260 -6.680 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.625 1.057 -5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.066 -1.220 -7.256 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.454 -0.159 -7.394 1.00 0.00 H new ATOM 0 HE ARG A 46 8.345 -1.029 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.606 -3.675 -5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.133 -4.406 -6.067 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.803 -1.342 -6.303 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.929 -3.095 -6.483 1.00 0.00 H new ATOM 294 N TYR A 47 3.720 0.172 -2.707 1.00 50.00 N ATOM 295 CA TYR A 47 2.542 -0.405 -2.001 1.00 50.00 C ATOM 296 C TYR A 47 2.128 0.497 -0.837 1.00 50.00 C ATOM 297 O TYR A 47 2.931 1.224 -0.285 1.00 50.00 O ATOM 298 CB TYR A 47 3.018 -1.758 -1.472 1.00 0.00 C ATOM 299 CG TYR A 47 3.337 -2.678 -2.624 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.498 -2.477 -3.381 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.476 -3.737 -2.932 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.795 -3.337 -4.446 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.773 -4.596 -3.996 1.00 0.00 C ATOM 304 CZ TYR A 47 3.934 -4.396 -4.753 1.00 0.00 C ATOM 305 OH TYR A 47 4.227 -5.244 -5.802 1.00 0.00 O ATOM 0 H TYR A 47 4.538 0.336 -2.121 1.00 50.00 H new ATOM 0 HA TYR A 47 1.678 -0.501 -2.659 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.901 -1.623 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.248 -2.203 -0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.163 -1.660 -3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.581 -3.892 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.690 -3.182 -5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.107 -5.413 -4.233 1.00 0.00 H new ATOM 0 HH TYR A 47 4.728 -4.755 -6.488 1.00 0.00 H new ATOM 315 N LYS A 48 0.882 0.449 -0.457 1.00 50.00 N ATOM 316 CA LYS A 48 0.413 1.295 0.677 1.00 50.00 C ATOM 317 C LYS A 48 -0.084 0.403 1.813 1.00 50.00 C ATOM 318 O LYS A 48 -0.581 -0.683 1.588 1.00 50.00 O ATOM 319 CB LYS A 48 -0.740 2.120 0.110 1.00 0.00 C ATOM 320 CG LYS A 48 -1.104 3.236 1.092 1.00 0.00 C ATOM 321 CD LYS A 48 -2.330 3.989 0.572 1.00 0.00 C ATOM 322 CE LYS A 48 -2.798 4.994 1.627 1.00 0.00 C ATOM 323 NZ LYS A 48 -4.022 5.615 1.047 1.00 0.00 N ATOM 0 H LYS A 48 0.167 -0.140 -0.883 1.00 50.00 H new ATOM 0 HA LYS A 48 1.205 1.927 1.079 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -0.457 2.547 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.605 1.481 -0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.312 2.816 2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.265 3.921 1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.085 4.507 -0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.131 3.286 0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.016 4.500 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.032 5.743 1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.404 6.317 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.782 6.083 0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.736 4.879 0.874 1.00 0.00 H new ATOM 337 N GLN A 49 0.037 0.850 3.030 1.00 50.00 N ATOM 338 CA GLN A 49 -0.441 0.019 4.171 1.00 50.00 C ATOM 339 C GLN A 49 -1.913 0.319 4.452 1.00 50.00 C ATOM 340 O GLN A 49 -2.245 1.250 5.159 1.00 50.00 O ATOM 341 CB GLN A 49 0.424 0.428 5.360 1.00 0.00 C ATOM 342 CG GLN A 49 0.153 -0.531 6.518 1.00 0.00 C ATOM 343 CD GLN A 49 0.989 -0.123 7.732 1.00 0.00 C ATOM 344 OE1 GLN A 49 1.908 0.664 7.613 1.00 0.00 O ATOM 345 NE2 GLN A 49 0.708 -0.626 8.902 1.00 0.00 N ATOM 0 H GLN A 49 0.444 1.750 3.285 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.362 -1.048 3.965 1.00 50.00 H new ATOM 0 HB2 GLN A 49 1.479 0.401 5.086 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.198 1.452 5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.907 -0.518 6.773 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.397 -1.551 6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.063 -1.286 9.001 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.259 -0.359 9.718 1.00 0.00 H new ATOM 354 N ILE A 50 -2.796 -0.462 3.900 1.00 50.00 N ATOM 355 CA ILE A 50 -4.249 -0.221 4.131 1.00 50.00 C ATOM 356 C ILE A 50 -4.627 -0.589 5.567 1.00 50.00 C ATOM 357 O ILE A 50 -5.526 -0.013 6.146 1.00 50.00 O ATOM 358 CB ILE A 50 -4.968 -1.127 3.129 1.00 0.00 C ATOM 359 CG1 ILE A 50 -4.480 -2.568 3.292 1.00 0.00 C ATOM 360 CG2 ILE A 50 -4.666 -0.647 1.708 1.00 0.00 C ATOM 361 CD1 ILE A 50 -5.461 -3.517 2.603 1.00 0.00 C ATOM 0 H ILE A 50 -2.577 -1.257 3.299 1.00 50.00 H new ATOM 0 HA ILE A 50 -4.520 0.826 3.995 1.00 50.00 H new ATOM 0 HB ILE A 50 -6.042 -1.088 3.311 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.486 -2.678 2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.397 -2.818 4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.176 -1.290 0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.015 0.379 1.589 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.591 -0.688 1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.115 -4.544 2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -6.447 -3.413 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.521 -3.271 1.543 1.00 0.00 H new ATOM 373 N GLY A 51 -3.947 -1.537 6.150 1.00 50.00 N ATOM 374 CA GLY A 51 -4.272 -1.929 7.549 1.00 50.00 C ATOM 375 C GLY A 51 -3.209 -2.899 8.067 1.00 50.00 C ATOM 376 O GLY A 51 -2.099 -2.512 8.376 1.00 50.00 O ATOM 0 H GLY A 51 -3.182 -2.056 5.719 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -4.314 -1.045 8.185 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -5.256 -2.396 7.588 1.00 50.00 H new ATOM 380 N THR A 52 -3.539 -4.157 8.164 1.00 50.00 N ATOM 381 CA THR A 52 -2.548 -5.154 8.663 1.00 50.00 C ATOM 382 C THR A 52 -2.831 -6.532 8.055 1.00 50.00 C ATOM 383 O THR A 52 -3.969 -6.933 7.903 1.00 50.00 O ATOM 384 CB THR A 52 -2.745 -5.192 10.180 1.00 0.00 C ATOM 385 OG1 THR A 52 -4.014 -5.757 10.476 1.00 0.00 O ATOM 386 CG2 THR A 52 -2.674 -3.772 10.744 1.00 0.00 C ATOM 0 H THR A 52 -4.453 -4.539 7.919 1.00 50.00 H new ATOM 0 HA THR A 52 -1.527 -4.887 8.391 1.00 50.00 H new ATOM 0 HB THR A 52 -1.960 -5.799 10.632 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.142 -5.784 11.447 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.815 -3.802 11.824 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.700 -3.339 10.517 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.457 -3.162 10.293 1.00 0.00 H new ATOM 394 N CYS A 53 -1.804 -7.260 7.709 1.00 50.00 N ATOM 395 CA CYS A 53 -2.012 -8.612 7.114 1.00 50.00 C ATOM 396 C CYS A 53 -2.802 -9.489 8.082 1.00 50.00 C ATOM 397 O CYS A 53 -3.720 -10.191 7.705 1.00 50.00 O ATOM 398 CB CYS A 53 -0.604 -9.172 6.917 1.00 0.00 C ATOM 399 SG CYS A 53 -0.661 -10.586 5.787 1.00 0.00 S ATOM 0 H CYS A 53 -0.829 -6.977 7.813 1.00 50.00 H new ATOM 0 HA CYS A 53 -2.573 -8.576 6.180 1.00 50.00 H new ATOM 0 HB2 CYS A 53 0.052 -8.400 6.515 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.186 -9.478 7.876 1.00 0.00 H new ATOM 404 N GLY A 54 -2.440 -9.450 9.330 1.00 50.00 N ATOM 405 CA GLY A 54 -3.150 -10.275 10.348 1.00 50.00 C ATOM 406 C GLY A 54 -2.252 -10.432 11.578 1.00 50.00 C ATOM 407 O GLY A 54 -2.714 -10.431 12.703 1.00 50.00 O ATOM 0 H GLY A 54 -1.677 -8.879 9.694 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -4.091 -9.801 10.627 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -3.396 -11.253 9.935 1.00 50.00 H new ATOM 411 N LEU A 55 -0.971 -10.560 11.369 1.00 50.00 N ATOM 412 CA LEU A 55 -0.031 -10.710 12.516 1.00 50.00 C ATOM 413 C LEU A 55 0.878 -9.483 12.609 1.00 50.00 C ATOM 414 O LEU A 55 1.105 -8.803 11.629 1.00 50.00 O ATOM 415 CB LEU A 55 0.789 -11.959 12.197 1.00 0.00 C ATOM 416 CG LEU A 55 -0.138 -13.173 12.125 1.00 0.00 C ATOM 417 CD1 LEU A 55 0.628 -14.362 11.542 1.00 0.00 C ATOM 418 CD2 LEU A 55 -0.634 -13.523 13.529 1.00 0.00 C ATOM 0 H LEU A 55 -0.532 -10.567 10.448 1.00 50.00 H new ATOM 0 HA LEU A 55 -0.551 -10.799 13.470 1.00 50.00 H new ATOM 0 HB2 LEU A 55 1.312 -11.831 11.250 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.549 -12.113 12.963 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.992 -12.942 11.488 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.031 -15.229 11.490 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.980 -14.113 10.541 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.481 -14.593 12.179 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -1.295 -14.388 13.476 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.218 -13.755 14.168 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -1.179 -12.675 13.944 1.00 0.00 H new ATOM 430 N PRO A 56 1.370 -9.242 13.791 1.00 50.00 N ATOM 431 CA PRO A 56 2.269 -8.085 14.021 1.00 50.00 C ATOM 432 C PRO A 56 3.637 -8.325 13.373 1.00 50.00 C ATOM 433 O PRO A 56 4.446 -7.426 13.258 1.00 50.00 O ATOM 434 CB PRO A 56 2.389 -8.021 15.540 1.00 0.00 C ATOM 435 CG PRO A 56 2.099 -9.413 16.007 1.00 0.00 C ATOM 436 CD PRO A 56 1.138 -10.016 15.016 1.00 0.00 C ATOM 0 HA PRO A 56 1.891 -7.159 13.588 1.00 50.00 H new ATOM 0 HB2 PRO A 56 3.386 -7.701 15.845 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.682 -7.307 15.963 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.015 -10.000 16.063 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.666 -9.402 17.007 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.335 -11.077 14.862 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.106 -9.929 15.355 1.00 0.00 H new ATOM 444 N GLY A 57 3.902 -9.530 12.949 1.00 50.00 N ATOM 445 CA GLY A 57 5.218 -9.824 12.311 1.00 50.00 C ATOM 446 C GLY A 57 5.279 -9.161 10.932 1.00 50.00 C ATOM 447 O GLY A 57 6.285 -8.598 10.548 1.00 50.00 O ATOM 0 H GLY A 57 3.265 -10.324 13.016 1.00 50.00 H new ATOM 0 HA2 GLY A 57 6.029 -9.455 12.939 1.00 50.00 H new ATOM 0 HA3 GLY A 57 5.354 -10.901 12.214 1.00 50.00 H new ATOM 451 N THR A 58 4.210 -9.226 10.185 1.00 50.00 N ATOM 452 CA THR A 58 4.207 -8.602 8.830 1.00 50.00 C ATOM 453 C THR A 58 3.075 -7.578 8.721 1.00 50.00 C ATOM 454 O THR A 58 2.186 -7.527 9.548 1.00 50.00 O ATOM 455 CB THR A 58 3.969 -9.760 7.861 1.00 0.00 C ATOM 456 OG1 THR A 58 4.843 -10.833 8.182 1.00 0.00 O ATOM 457 CG2 THR A 58 4.237 -9.290 6.432 1.00 0.00 C ATOM 0 H THR A 58 3.339 -9.684 10.454 1.00 50.00 H new ATOM 0 HA THR A 58 5.137 -8.074 8.618 1.00 50.00 H new ATOM 0 HB THR A 58 2.936 -10.098 7.943 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.690 -11.576 7.562 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.068 -10.115 5.740 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.565 -8.467 6.187 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.270 -8.952 6.348 1.00 0.00 H new ATOM 465 N LYS A 59 3.102 -6.766 7.702 1.00 50.00 N ATOM 466 CA LYS A 59 2.030 -5.745 7.528 1.00 50.00 C ATOM 467 C LYS A 59 1.385 -5.898 6.149 1.00 50.00 C ATOM 468 O LYS A 59 2.037 -6.246 5.185 1.00 50.00 O ATOM 469 CB LYS A 59 2.744 -4.399 7.646 1.00 0.00 C ATOM 470 CG LYS A 59 3.318 -4.250 9.055 1.00 0.00 C ATOM 471 CD LYS A 59 2.171 -4.174 10.064 1.00 0.00 C ATOM 472 CE LYS A 59 2.744 -4.058 11.477 1.00 0.00 C ATOM 473 NZ LYS A 59 1.551 -3.970 12.367 1.00 0.00 N ATOM 0 H LYS A 59 3.822 -6.765 6.980 1.00 50.00 H new ATOM 0 HA LYS A 59 1.233 -5.845 8.265 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.543 -4.333 6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.048 -3.586 7.437 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.966 -5.095 9.287 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.932 -3.351 9.117 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.536 -3.315 9.846 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.544 -5.062 9.986 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.360 -4.922 11.726 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.377 -3.176 11.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.861 -3.888 13.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.987 -3.135 12.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.971 -4.826 12.256 1.00 0.00 H new ATOM 487 N CYS A 60 0.108 -5.644 6.045 1.00 50.00 N ATOM 488 CA CYS A 60 -0.570 -5.782 4.725 1.00 50.00 C ATOM 489 C CYS A 60 -0.176 -4.633 3.801 1.00 50.00 C ATOM 490 O CYS A 60 -0.079 -3.493 4.211 1.00 50.00 O ATOM 491 CB CYS A 60 -2.066 -5.731 5.032 1.00 0.00 C ATOM 492 SG CYS A 60 -3.007 -6.034 3.521 1.00 0.00 S ATOM 0 H CYS A 60 -0.493 -5.348 6.814 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.290 -6.706 4.219 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.318 -6.478 5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.329 -4.758 5.447 1.00 0.00 H new ATOM 497 N CYS A 61 0.048 -4.926 2.552 1.00 50.00 N ATOM 498 CA CYS A 61 0.431 -3.856 1.591 1.00 50.00 C ATOM 499 C CYS A 61 -0.432 -3.964 0.331 1.00 50.00 C ATOM 500 O CYS A 61 -0.748 -5.045 -0.125 1.00 50.00 O ATOM 501 CB CYS A 61 1.901 -4.126 1.271 1.00 0.00 C ATOM 502 SG CYS A 61 2.879 -3.999 2.788 1.00 0.00 S ATOM 0 H CYS A 61 -0.018 -5.863 2.154 1.00 50.00 H new ATOM 0 HA CYS A 61 0.285 -2.853 1.992 1.00 50.00 H new ATOM 0 HB2 CYS A 61 2.013 -5.119 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.261 -3.410 0.532 1.00 0.00 H new ATOM 507 N LYS A 62 -0.828 -2.853 -0.227 1.00 50.00 N ATOM 508 CA LYS A 62 -1.683 -2.902 -1.448 1.00 50.00 C ATOM 509 C LYS A 62 -1.241 -1.841 -2.460 1.00 50.00 C ATOM 510 O LYS A 62 -0.849 -0.748 -2.101 1.00 50.00 O ATOM 511 CB LYS A 62 -3.095 -2.606 -0.943 1.00 0.00 C ATOM 512 CG LYS A 62 -4.082 -2.680 -2.107 1.00 0.00 C ATOM 513 CD LYS A 62 -5.466 -2.241 -1.625 1.00 0.00 C ATOM 514 CE LYS A 62 -6.503 -2.539 -2.709 1.00 0.00 C ATOM 515 NZ LYS A 62 -7.773 -1.963 -2.186 1.00 0.00 N ATOM 0 H LYS A 62 -0.598 -1.917 0.107 1.00 50.00 H new ATOM 0 HA LYS A 62 -1.618 -3.863 -1.958 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.374 -3.323 -0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.129 -1.617 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.748 -2.039 -2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.126 -3.697 -2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.725 -2.765 -0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.461 -1.176 -1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.224 -2.084 -3.660 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.597 -3.611 -2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.537 -2.126 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.016 -2.420 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.655 -0.941 -2.036 1.00 0.00 H new ATOM 529 N LYS A 63 -1.307 -2.156 -3.726 1.00 50.00 N ATOM 530 CA LYS A 63 -0.896 -1.168 -4.764 1.00 50.00 C ATOM 531 C LYS A 63 -1.994 -0.119 -4.958 1.00 50.00 C ATOM 532 O LYS A 63 -3.167 -0.433 -4.918 1.00 50.00 O ATOM 533 CB LYS A 63 -0.709 -1.990 -6.040 1.00 0.00 C ATOM 534 CG LYS A 63 0.488 -2.930 -5.869 1.00 0.00 C ATOM 535 CD LYS A 63 0.654 -3.782 -7.130 1.00 0.00 C ATOM 536 CE LYS A 63 1.880 -4.684 -6.979 1.00 0.00 C ATOM 537 NZ LYS A 63 1.986 -5.406 -8.277 1.00 0.00 N ATOM 0 H LYS A 63 -1.628 -3.055 -4.086 1.00 50.00 H new ATOM 0 HA LYS A 63 0.012 -0.631 -4.488 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.610 -2.566 -6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.547 -1.329 -6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.394 -2.352 -5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.338 -3.572 -5.001 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.238 -4.387 -7.293 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.767 -3.140 -8.003 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.778 -4.100 -6.777 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.759 -5.380 -6.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.805 -6.046 -8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.120 -5.958 -8.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.107 -4.718 -9.048 1.00 0.00 H new ATOM 551 N PRO A 64 -1.572 1.099 -5.161 1.00 50.00 N ATOM 552 CA PRO A 64 -2.528 2.214 -5.365 1.00 50.00 C ATOM 553 C PRO A 64 -3.163 2.125 -6.754 1.00 50.00 C ATOM 554 O PRO A 64 -2.432 2.225 -7.726 1.00 99.99 O ATOM 555 CB PRO A 64 -1.656 3.459 -5.244 1.00 0.00 C ATOM 556 CG PRO A 64 -0.275 3.004 -5.599 1.00 0.00 C ATOM 557 CD PRO A 64 -0.175 1.548 -5.221 1.00 0.00 C ATOM 558 OXT PRO A 64 -4.370 1.957 -6.823 1.00 50.00 O ATOM 0 HA PRO A 64 -3.354 2.207 -4.653 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -1.997 4.246 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.689 3.867 -4.234 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -0.087 3.139 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.473 3.592 -5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.395 0.983 -5.959 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.327 1.418 -4.262 1.00 0.00 H new TER 566 PRO A 64