USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 160:sc= -0.0123 (180deg=-0.126) USER MOD Single : A 10 TYR OH : rot 141:sc= 0.308 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 24 ASN : amide:sc= -2.39 K(o=-2.4,f=-14!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.11) USER MOD Single : A 32 THR OG1 : rot 22:sc= 0.162 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -2.37 K(o=-2.4,f=-5.4!) USER MOD Single : A 44 ASN : amide:sc= -2.34! X(o=-2.3!,f=-2.1) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.0501 USER MOD Single : A 54 THR OG1 : rot 78:sc= 0.0445 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.704 -12.330 -1.069 1.00 0.00 N ATOM 2 CA ARG A 1 -7.179 -11.067 -0.487 1.00 0.00 C ATOM 3 C ARG A 1 -8.054 -10.586 0.669 1.00 0.00 C ATOM 4 O ARG A 1 -9.261 -10.827 0.684 1.00 0.00 O ATOM 5 CB ARG A 1 -7.133 -10.008 -1.589 1.00 0.00 C ATOM 6 CG ARG A 1 -8.490 -9.717 -2.211 1.00 0.00 C ATOM 7 CD ARG A 1 -8.645 -10.401 -3.559 1.00 0.00 C ATOM 8 NE ARG A 1 -9.861 -9.977 -4.253 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.170 -10.343 -5.496 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.357 -11.135 -6.182 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.295 -9.915 -6.053 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.321 -12.456 -2.028 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.416 -13.133 -0.473 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.742 -12.287 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.179 -11.243 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.726 -9.085 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.448 -10.338 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.279 -10.054 -1.539 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.612 -8.641 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.777 -10.179 -4.180 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.667 -11.481 -3.417 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.510 -9.366 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.491 -11.467 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.598 -11.412 -7.133 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.924 -9.306 -5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.532 -10.195 -7.005 1.00 0.00 H new ATOM 27 N PRO A 2 -7.455 -9.897 1.658 1.00 0.00 N ATOM 28 CA PRO A 2 -8.194 -9.386 2.816 1.00 0.00 C ATOM 29 C PRO A 2 -9.239 -8.349 2.410 1.00 0.00 C ATOM 30 O PRO A 2 -8.983 -7.478 1.579 1.00 0.00 O ATOM 31 CB PRO A 2 -7.112 -8.755 3.704 1.00 0.00 C ATOM 32 CG PRO A 2 -5.812 -9.281 3.187 1.00 0.00 C ATOM 33 CD PRO A 2 -6.024 -9.564 1.728 1.00 0.00 C ATOM 0 HA PRO A 2 -8.751 -10.174 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.145 -7.667 3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.256 -9.025 4.750 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.013 -8.553 3.330 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.519 -10.185 3.720 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.780 -8.700 1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.401 -10.389 1.382 1.00 0.00 H new ATOM 41 N ASP A 3 -10.428 -8.467 2.990 1.00 0.00 N ATOM 42 CA ASP A 3 -11.538 -7.566 2.683 1.00 0.00 C ATOM 43 C ASP A 3 -11.110 -6.101 2.625 1.00 0.00 C ATOM 44 O ASP A 3 -11.255 -5.446 1.595 1.00 0.00 O ATOM 45 CB ASP A 3 -12.649 -7.729 3.721 1.00 0.00 C ATOM 46 CG ASP A 3 -14.029 -7.737 3.092 1.00 0.00 C ATOM 47 OD1 ASP A 3 -14.145 -8.153 1.921 1.00 0.00 O ATOM 48 OD2 ASP A 3 -14.994 -7.328 3.772 1.00 0.00 O ATOM 0 H ASP A 3 -10.651 -9.183 3.681 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.902 -7.841 1.693 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.497 -8.659 4.269 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.587 -6.917 4.446 1.00 0.00 H new ATOM 53 N PHE A 4 -10.616 -5.583 3.744 1.00 0.00 N ATOM 54 CA PHE A 4 -10.206 -4.183 3.826 1.00 0.00 C ATOM 55 C PHE A 4 -9.262 -3.779 2.693 1.00 0.00 C ATOM 56 O PHE A 4 -9.261 -2.627 2.263 1.00 0.00 O ATOM 57 CB PHE A 4 -9.540 -3.894 5.168 1.00 0.00 C ATOM 58 CG PHE A 4 -8.430 -4.842 5.516 1.00 0.00 C ATOM 59 CD1 PHE A 4 -8.694 -6.023 6.186 1.00 0.00 C ATOM 60 CD2 PHE A 4 -7.121 -4.544 5.177 1.00 0.00 C ATOM 61 CE1 PHE A 4 -7.671 -6.891 6.512 1.00 0.00 C ATOM 62 CE2 PHE A 4 -6.095 -5.410 5.499 1.00 0.00 C ATOM 63 CZ PHE A 4 -6.371 -6.585 6.167 1.00 0.00 C ATOM 0 H PHE A 4 -10.489 -6.110 4.608 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.115 -3.590 3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -9.145 -2.878 5.155 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.296 -3.932 5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -9.710 -6.269 6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.900 -3.625 4.655 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.889 -7.809 7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.078 -5.168 5.228 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.570 -7.264 6.420 1.00 0.00 H new ATOM 73 N CYS A 5 -8.471 -4.723 2.202 1.00 0.00 N ATOM 74 CA CYS A 5 -7.538 -4.435 1.118 1.00 0.00 C ATOM 75 C CYS A 5 -8.286 -3.968 -0.124 1.00 0.00 C ATOM 76 O CYS A 5 -7.718 -3.323 -1.002 1.00 0.00 O ATOM 77 CB CYS A 5 -6.690 -5.660 0.791 1.00 0.00 C ATOM 78 SG CYS A 5 -5.650 -6.231 2.172 1.00 0.00 S ATOM 0 H CYS A 5 -8.455 -5.688 2.533 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.876 -3.635 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.348 -6.473 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.050 -5.429 -0.061 1.00 0.00 H new ATOM 83 N LEU A 6 -9.570 -4.288 -0.180 1.00 0.00 N ATOM 84 CA LEU A 6 -10.406 -3.902 -1.313 1.00 0.00 C ATOM 85 C LEU A 6 -10.859 -2.449 -1.193 1.00 0.00 C ATOM 86 O LEU A 6 -11.357 -1.866 -2.157 1.00 0.00 O ATOM 87 CB LEU A 6 -11.630 -4.815 -1.410 1.00 0.00 C ATOM 88 CG LEU A 6 -11.350 -6.307 -1.223 1.00 0.00 C ATOM 89 CD1 LEU A 6 -12.646 -7.073 -1.017 1.00 0.00 C ATOM 90 CD2 LEU A 6 -10.590 -6.859 -2.420 1.00 0.00 C ATOM 0 H LEU A 6 -10.058 -4.814 0.545 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.807 -4.006 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.356 -4.502 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.095 -4.669 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.733 -6.432 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.426 -8.132 -0.886 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.155 -6.696 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.289 -6.941 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.399 -7.922 -2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.184 -6.720 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.642 -6.331 -2.524 1.00 0.00 H new ATOM 102 N GLU A 7 -10.686 -1.866 -0.010 1.00 0.00 N ATOM 103 CA GLU A 7 -11.078 -0.479 0.218 1.00 0.00 C ATOM 104 C GLU A 7 -10.132 0.483 -0.500 1.00 0.00 C ATOM 105 O GLU A 7 -8.950 0.563 -0.166 1.00 0.00 O ATOM 106 CB GLU A 7 -11.093 -0.161 1.714 1.00 0.00 C ATOM 107 CG GLU A 7 -12.004 -1.072 2.520 1.00 0.00 C ATOM 108 CD GLU A 7 -12.442 -0.448 3.831 1.00 0.00 C ATOM 109 OE1 GLU A 7 -12.204 0.763 4.021 1.00 0.00 O ATOM 110 OE2 GLU A 7 -13.021 -1.172 4.668 1.00 0.00 O ATOM 0 H GLU A 7 -10.279 -2.330 0.802 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.082 -0.350 -0.185 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.078 -0.239 2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.410 0.872 1.854 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.885 -1.316 1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.486 -2.010 2.723 1.00 0.00 H new ATOM 117 N PRO A 8 -10.640 1.232 -1.498 1.00 0.00 N ATOM 118 CA PRO A 8 -9.831 2.186 -2.252 1.00 0.00 C ATOM 119 C PRO A 8 -9.738 3.546 -1.561 1.00 0.00 C ATOM 120 O PRO A 8 -10.643 3.939 -0.826 1.00 0.00 O ATOM 121 CB PRO A 8 -10.598 2.305 -3.564 1.00 0.00 C ATOM 122 CG PRO A 8 -12.027 2.135 -3.172 1.00 0.00 C ATOM 123 CD PRO A 8 -12.039 1.214 -1.973 1.00 0.00 C ATOM 0 HA PRO A 8 -8.797 1.859 -2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.428 3.272 -4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.288 1.541 -4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.479 3.096 -2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.606 1.711 -3.992 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.727 1.567 -1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.356 0.207 -2.246 1.00 0.00 H new ATOM 131 N PRO A 9 -8.638 4.285 -1.793 1.00 0.00 N ATOM 132 CA PRO A 9 -8.426 5.597 -1.205 1.00 0.00 C ATOM 133 C PRO A 9 -8.975 6.707 -2.093 1.00 0.00 C ATOM 134 O PRO A 9 -9.690 6.441 -3.060 1.00 0.00 O ATOM 135 CB PRO A 9 -6.897 5.694 -1.105 1.00 0.00 C ATOM 136 CG PRO A 9 -6.345 4.622 -2.003 1.00 0.00 C ATOM 137 CD PRO A 9 -7.507 3.916 -2.649 1.00 0.00 C ATOM 0 HA PRO A 9 -8.934 5.712 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.549 6.679 -1.416 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.565 5.549 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.694 5.057 -2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.741 3.918 -1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.656 4.244 -3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.358 2.837 -2.677 1.00 0.00 H new ATOM 145 N TYR A 10 -8.641 7.951 -1.766 1.00 0.00 N ATOM 146 CA TYR A 10 -9.106 9.090 -2.542 1.00 0.00 C ATOM 147 C TYR A 10 -8.132 10.261 -2.449 1.00 0.00 C ATOM 148 O TYR A 10 -7.672 10.616 -1.363 1.00 0.00 O ATOM 149 CB TYR A 10 -10.490 9.510 -2.057 1.00 0.00 C ATOM 150 CG TYR A 10 -10.510 10.085 -0.656 1.00 0.00 C ATOM 151 CD1 TYR A 10 -10.521 9.250 0.456 1.00 0.00 C ATOM 152 CD2 TYR A 10 -10.534 11.457 -0.446 1.00 0.00 C ATOM 153 CE1 TYR A 10 -10.556 9.768 1.737 1.00 0.00 C ATOM 154 CE2 TYR A 10 -10.565 11.984 0.833 1.00 0.00 C ATOM 155 CZ TYR A 10 -10.578 11.134 1.921 1.00 0.00 C ATOM 156 OH TYR A 10 -10.614 11.652 3.197 1.00 0.00 O ATOM 0 H TYR A 10 -8.051 8.194 -0.970 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.164 8.792 -3.589 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.895 10.250 -2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.153 8.645 -2.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.502 8.179 0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.528 12.124 -1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.566 9.106 2.590 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.579 13.054 0.979 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.044 12.448 3.243 1.00 0.00 H new ATOM 166 N ALA A 11 -7.818 10.851 -3.600 1.00 0.00 N ATOM 167 CA ALA A 11 -6.898 11.979 -3.658 1.00 0.00 C ATOM 168 C ALA A 11 -7.626 13.268 -4.017 1.00 0.00 C ATOM 169 O ALA A 11 -8.099 13.436 -5.141 1.00 0.00 O ATOM 170 CB ALA A 11 -5.786 11.701 -4.660 1.00 0.00 C ATOM 0 H ALA A 11 -8.189 10.564 -4.506 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.459 12.107 -2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.105 12.552 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.237 10.809 -4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.218 11.543 -5.648 1.00 0.00 H new ATOM 176 N GLY A 12 -7.711 14.176 -3.051 1.00 0.00 N ATOM 177 CA GLY A 12 -8.383 15.439 -3.278 1.00 0.00 C ATOM 178 C GLY A 12 -7.983 16.498 -2.270 1.00 0.00 C ATOM 179 O GLY A 12 -6.857 16.996 -2.296 1.00 0.00 O ATOM 0 H GLY A 12 -7.326 14.058 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.154 15.793 -4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.461 15.287 -3.232 1.00 0.00 H new ATOM 183 N ALA A 13 -8.910 16.850 -1.388 1.00 0.00 N ATOM 184 CA ALA A 13 -8.667 17.857 -0.386 1.00 0.00 C ATOM 185 C ALA A 13 -7.886 17.303 0.802 1.00 0.00 C ATOM 186 O ALA A 13 -8.460 17.029 1.857 1.00 0.00 O ATOM 187 CB ALA A 13 -9.982 18.464 0.080 1.00 0.00 C ATOM 0 H ALA A 13 -9.844 16.442 -1.354 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.055 18.635 -0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.784 19.223 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.492 18.921 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.613 17.683 0.505 1.00 0.00 H new ATOM 193 N CYS A 14 -6.574 17.153 0.632 1.00 0.00 N ATOM 194 CA CYS A 14 -5.712 16.645 1.699 1.00 0.00 C ATOM 195 C CYS A 14 -4.273 17.103 1.481 1.00 0.00 C ATOM 196 O CYS A 14 -3.957 17.729 0.470 1.00 0.00 O ATOM 197 CB CYS A 14 -5.748 15.113 1.771 1.00 0.00 C ATOM 198 SG CYS A 14 -7.390 14.360 1.527 1.00 0.00 S ATOM 0 H CYS A 14 -6.084 17.376 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.089 17.045 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.068 14.714 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.365 14.802 2.743 1.00 0.00 H new ATOM 257 N ALA A 19 5.894 8.110 4.459 1.00 0.00 N ATOM 258 CA ALA A 19 6.349 6.804 4.004 1.00 0.00 C ATOM 259 C ALA A 19 5.287 5.735 4.245 1.00 0.00 C ATOM 260 O ALA A 19 5.506 4.792 5.006 1.00 0.00 O ATOM 261 CB ALA A 19 7.651 6.428 4.696 1.00 0.00 C ATOM 0 HA ALA A 19 6.526 6.863 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.979 5.449 4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.414 7.171 4.464 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.493 6.394 5.774 1.00 0.00 H new ATOM 267 N ARG A 20 4.139 5.882 3.587 1.00 0.00 N ATOM 268 CA ARG A 20 3.053 4.917 3.727 1.00 0.00 C ATOM 269 C ARG A 20 2.510 4.510 2.364 1.00 0.00 C ATOM 270 O ARG A 20 2.781 5.155 1.349 1.00 0.00 O ATOM 271 CB ARG A 20 1.919 5.474 4.584 1.00 0.00 C ATOM 272 CG ARG A 20 2.289 5.644 6.050 1.00 0.00 C ATOM 273 CD ARG A 20 1.829 6.987 6.597 1.00 0.00 C ATOM 274 NE ARG A 20 0.747 6.838 7.566 1.00 0.00 N ATOM 275 CZ ARG A 20 0.405 7.776 8.446 1.00 0.00 C ATOM 276 NH1 ARG A 20 1.048 8.937 8.472 1.00 0.00 N ATOM 277 NH2 ARG A 20 -0.587 7.555 9.299 1.00 0.00 N ATOM 0 H ARG A 20 3.938 6.657 2.955 1.00 0.00 H new ATOM 0 HA ARG A 20 3.464 4.039 4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.611 6.439 4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.059 4.809 4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.840 4.841 6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.369 5.556 6.165 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.671 7.495 7.068 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.495 7.619 5.774 1.00 0.00 H new ATOM 0 HE ARG A 20 0.222 5.963 7.569 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.808 9.114 7.815 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.782 9.652 9.149 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.087 6.666 9.280 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.849 8.274 9.974 1.00 0.00 H new ATOM 291 N TYR A 21 1.759 3.420 2.348 1.00 0.00 N ATOM 292 CA TYR A 21 1.188 2.905 1.110 1.00 0.00 C ATOM 293 C TYR A 21 -0.204 2.320 1.331 1.00 0.00 C ATOM 294 O TYR A 21 -0.701 2.270 2.455 1.00 0.00 O ATOM 295 CB TYR A 21 2.105 1.836 0.515 1.00 0.00 C ATOM 296 CG TYR A 21 3.568 2.224 0.492 1.00 0.00 C ATOM 297 CD1 TYR A 21 4.297 2.340 1.668 1.00 0.00 C ATOM 298 CD2 TYR A 21 4.222 2.460 -0.708 1.00 0.00 C ATOM 299 CE1 TYR A 21 5.634 2.682 1.647 1.00 0.00 C ATOM 300 CE2 TYR A 21 5.559 2.800 -0.738 1.00 0.00 C ATOM 301 CZ TYR A 21 6.260 2.910 0.442 1.00 0.00 C ATOM 302 OH TYR A 21 7.593 3.248 0.415 1.00 0.00 O ATOM 0 H TYR A 21 1.530 2.873 3.178 1.00 0.00 H new ATOM 0 HA TYR A 21 1.097 3.741 0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.993 0.916 1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.781 1.619 -0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.810 2.160 2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.675 2.376 -1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.186 2.770 2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.053 2.979 -1.682 1.00 0.00 H new ATOM 0 HH TYR A 21 7.880 3.373 -0.514 1.00 0.00 H new ATOM 312 N PHE A 22 -0.816 1.865 0.241 1.00 0.00 N ATOM 313 CA PHE A 22 -2.144 1.255 0.284 1.00 0.00 C ATOM 314 C PHE A 22 -2.275 0.214 -0.817 1.00 0.00 C ATOM 315 O PHE A 22 -1.551 0.259 -1.805 1.00 0.00 O ATOM 316 CB PHE A 22 -3.234 2.309 0.140 1.00 0.00 C ATOM 317 CG PHE A 22 -3.022 3.256 -1.008 1.00 0.00 C ATOM 318 CD1 PHE A 22 -3.341 2.879 -2.300 1.00 0.00 C ATOM 319 CD2 PHE A 22 -2.512 4.523 -0.791 1.00 0.00 C ATOM 320 CE1 PHE A 22 -3.155 3.749 -3.356 1.00 0.00 C ATOM 321 CE2 PHE A 22 -2.323 5.398 -1.842 1.00 0.00 C ATOM 322 CZ PHE A 22 -2.645 5.010 -3.126 1.00 0.00 C ATOM 0 H PHE A 22 -0.409 1.908 -0.693 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.266 0.770 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.194 1.809 0.012 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.294 2.883 1.065 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.740 1.893 -2.485 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.259 4.832 0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.408 3.443 -4.360 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.924 6.385 -1.659 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.498 5.692 -3.950 1.00 0.00 H new ATOM 332 N TYR A 23 -3.191 -0.730 -0.646 1.00 0.00 N ATOM 333 CA TYR A 23 -3.378 -1.784 -1.647 1.00 0.00 C ATOM 334 C TYR A 23 -4.301 -1.323 -2.772 1.00 0.00 C ATOM 335 O TYR A 23 -5.263 -0.592 -2.541 1.00 0.00 O ATOM 336 CB TYR A 23 -3.938 -3.059 -1.013 1.00 0.00 C ATOM 337 CG TYR A 23 -4.062 -4.203 -1.997 1.00 0.00 C ATOM 338 CD1 TYR A 23 -2.934 -4.767 -2.582 1.00 0.00 C ATOM 339 CD2 TYR A 23 -5.304 -4.712 -2.350 1.00 0.00 C ATOM 340 CE1 TYR A 23 -3.044 -5.803 -3.489 1.00 0.00 C ATOM 341 CE2 TYR A 23 -5.421 -5.748 -3.254 1.00 0.00 C ATOM 342 CZ TYR A 23 -4.290 -6.291 -3.821 1.00 0.00 C ATOM 343 OH TYR A 23 -4.404 -7.326 -4.721 1.00 0.00 O ATOM 0 H TYR A 23 -3.810 -0.792 0.162 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.396 -2.003 -2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.291 -3.363 -0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.918 -2.846 -0.586 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.956 -4.389 -2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.195 -4.290 -1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.158 -6.229 -3.936 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.396 -6.131 -3.516 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.350 -7.550 -4.843 1.00 0.00 H new ATOM 353 N ASN A 24 -4.007 -1.773 -3.985 1.00 0.00 N ATOM 354 CA ASN A 24 -4.807 -1.425 -5.151 1.00 0.00 C ATOM 355 C ASN A 24 -5.445 -2.677 -5.742 1.00 0.00 C ATOM 356 O ASN A 24 -4.868 -3.328 -6.608 1.00 0.00 O ATOM 357 CB ASN A 24 -3.933 -0.728 -6.199 1.00 0.00 C ATOM 358 CG ASN A 24 -4.712 -0.322 -7.430 1.00 0.00 C ATOM 359 OD1 ASN A 24 -5.658 -0.999 -7.834 1.00 0.00 O ATOM 360 ND2 ASN A 24 -4.310 0.782 -8.039 1.00 0.00 N ATOM 0 H ASN A 24 -3.215 -2.384 -4.187 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.599 -0.741 -4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.476 0.156 -5.755 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.121 -1.394 -6.491 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.789 1.104 -8.880 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.521 1.311 -7.668 1.00 0.00 H new ATOM 367 N ALA A 25 -6.641 -3.010 -5.264 1.00 0.00 N ATOM 368 CA ALA A 25 -7.355 -4.192 -5.740 1.00 0.00 C ATOM 369 C ALA A 25 -7.482 -4.192 -7.262 1.00 0.00 C ATOM 370 O ALA A 25 -7.625 -5.246 -7.882 1.00 0.00 O ATOM 371 CB ALA A 25 -8.733 -4.268 -5.096 1.00 0.00 C ATOM 0 H ALA A 25 -7.136 -2.479 -4.548 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.777 -5.071 -5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.256 -5.153 -5.459 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.626 -4.328 -4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.305 -3.377 -5.355 1.00 0.00 H new ATOM 377 N LYS A 26 -7.425 -3.006 -7.858 1.00 0.00 N ATOM 378 CA LYS A 26 -7.537 -2.868 -9.308 1.00 0.00 C ATOM 379 C LYS A 26 -6.190 -3.079 -10.009 1.00 0.00 C ATOM 380 O LYS A 26 -6.122 -3.061 -11.237 1.00 0.00 O ATOM 381 CB LYS A 26 -8.099 -1.487 -9.660 1.00 0.00 C ATOM 382 CG LYS A 26 -9.407 -1.544 -10.434 1.00 0.00 C ATOM 383 CD LYS A 26 -10.569 -1.007 -9.613 1.00 0.00 C ATOM 384 CE LYS A 26 -11.906 -1.437 -10.192 1.00 0.00 C ATOM 385 NZ LYS A 26 -12.502 -2.570 -9.431 1.00 0.00 N ATOM 0 H LYS A 26 -7.302 -2.124 -7.360 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.218 -3.642 -9.661 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.254 -0.922 -8.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.361 -0.942 -10.249 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.312 -0.965 -11.353 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.613 -2.574 -10.726 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.485 -1.362 -8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.519 0.081 -9.579 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.594 -0.592 -10.183 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.773 -1.729 -11.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.413 -2.834 -9.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.857 -3.385 -9.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.652 -2.283 -8.443 1.00 0.00 H new ATOM 399 N ALA A 27 -5.121 -3.271 -9.234 1.00 0.00 N ATOM 400 CA ALA A 27 -3.794 -3.477 -9.820 1.00 0.00 C ATOM 401 C ALA A 27 -3.002 -4.578 -9.105 1.00 0.00 C ATOM 402 O ALA A 27 -1.890 -4.909 -9.514 1.00 0.00 O ATOM 403 CB ALA A 27 -3.004 -2.176 -9.815 1.00 0.00 C ATOM 0 H ALA A 27 -5.145 -3.288 -8.214 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.948 -3.805 -10.848 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.021 -2.346 -10.253 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.537 -1.425 -10.398 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.888 -1.825 -8.790 1.00 0.00 H new ATOM 409 N GLY A 28 -3.580 -5.156 -8.055 1.00 0.00 N ATOM 410 CA GLY A 28 -2.920 -6.223 -7.336 1.00 0.00 C ATOM 411 C GLY A 28 -1.698 -5.794 -6.540 1.00 0.00 C ATOM 412 O GLY A 28 -1.092 -6.612 -5.848 1.00 0.00 O ATOM 0 H GLY A 28 -4.498 -4.900 -7.691 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.637 -6.681 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.621 -6.992 -8.049 1.00 0.00 H new ATOM 416 N LEU A 29 -1.325 -4.527 -6.634 1.00 0.00 N ATOM 417 CA LEU A 29 -0.158 -4.024 -5.910 1.00 0.00 C ATOM 418 C LEU A 29 -0.505 -2.790 -5.081 1.00 0.00 C ATOM 419 O LEU A 29 -1.629 -2.292 -5.133 1.00 0.00 O ATOM 420 CB LEU A 29 0.973 -3.702 -6.889 1.00 0.00 C ATOM 421 CG LEU A 29 2.050 -4.786 -7.006 1.00 0.00 C ATOM 422 CD1 LEU A 29 2.273 -5.168 -8.462 1.00 0.00 C ATOM 423 CD2 LEU A 29 3.351 -4.318 -6.371 1.00 0.00 C ATOM 0 H LEU A 29 -1.807 -3.829 -7.200 1.00 0.00 H new ATOM 0 HA LEU A 29 0.173 -4.805 -5.225 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.543 -3.529 -7.875 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.447 -2.770 -6.581 1.00 0.00 H new ATOM 0 HG LEU A 29 1.704 -5.670 -6.470 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.041 -5.939 -8.522 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.343 -5.549 -8.885 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.594 -4.291 -9.023 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.104 -5.101 -6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.700 -3.418 -6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.183 -4.099 -5.316 1.00 0.00 H new ATOM 435 N CYS A 30 0.468 -2.303 -4.312 1.00 0.00 N ATOM 436 CA CYS A 30 0.259 -1.129 -3.472 1.00 0.00 C ATOM 437 C CYS A 30 0.843 0.126 -4.107 1.00 0.00 C ATOM 438 O CYS A 30 1.519 0.067 -5.133 1.00 0.00 O ATOM 439 CB CYS A 30 0.876 -1.322 -2.086 1.00 0.00 C ATOM 440 SG CYS A 30 0.706 -3.006 -1.407 1.00 0.00 S ATOM 0 H CYS A 30 1.405 -2.703 -4.255 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.819 -1.005 -3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.935 -1.070 -2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.413 -0.617 -1.395 1.00 0.00 H new ATOM 445 N GLN A 31 0.569 1.261 -3.475 1.00 0.00 N ATOM 446 CA GLN A 31 1.056 2.550 -3.953 1.00 0.00 C ATOM 447 C GLN A 31 1.290 3.513 -2.789 1.00 0.00 C ATOM 448 O GLN A 31 0.625 3.424 -1.756 1.00 0.00 O ATOM 449 CB GLN A 31 0.059 3.156 -4.945 1.00 0.00 C ATOM 450 CG GLN A 31 0.704 3.638 -6.235 1.00 0.00 C ATOM 451 CD GLN A 31 0.418 2.717 -7.407 1.00 0.00 C ATOM 452 OE1 GLN A 31 1.330 2.301 -8.123 1.00 0.00 O ATOM 453 NE2 GLN A 31 -0.854 2.395 -7.610 1.00 0.00 N ATOM 0 H GLN A 31 0.008 1.315 -2.625 1.00 0.00 H new ATOM 0 HA GLN A 31 2.008 2.388 -4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.701 2.412 -5.184 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.452 3.993 -4.469 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.341 4.639 -6.467 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.782 3.715 -6.092 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.578 2.762 -6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.107 1.780 -8.384 1.00 0.00 H new ATOM 462 N THR A 32 2.227 4.440 -2.966 1.00 0.00 N ATOM 463 CA THR A 32 2.523 5.431 -1.935 1.00 0.00 C ATOM 464 C THR A 32 1.463 6.529 -1.921 1.00 0.00 C ATOM 465 O THR A 32 0.896 6.873 -2.958 1.00 0.00 O ATOM 466 CB THR A 32 3.916 6.035 -2.155 1.00 0.00 C ATOM 467 OG1 THR A 32 4.440 6.550 -0.942 1.00 0.00 O ATOM 468 CG2 THR A 32 3.938 7.158 -3.174 1.00 0.00 C ATOM 0 H THR A 32 2.793 4.526 -3.810 1.00 0.00 H new ATOM 0 HA THR A 32 2.511 4.930 -0.967 1.00 0.00 H new ATOM 0 HB THR A 32 4.523 5.213 -2.534 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.994 6.118 -0.184 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.955 7.536 -3.277 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.591 6.783 -4.137 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.284 7.964 -2.842 1.00 0.00 H new ATOM 476 N PHE A 33 1.216 7.093 -0.744 1.00 0.00 N ATOM 477 CA PHE A 33 0.231 8.160 -0.600 1.00 0.00 C ATOM 478 C PHE A 33 0.684 9.425 -1.327 1.00 0.00 C ATOM 479 O PHE A 33 1.646 10.075 -0.916 1.00 0.00 O ATOM 480 CB PHE A 33 -0.004 8.467 0.882 1.00 0.00 C ATOM 481 CG PHE A 33 -1.060 7.601 1.503 1.00 0.00 C ATOM 482 CD1 PHE A 33 -2.406 7.895 1.341 1.00 0.00 C ATOM 483 CD2 PHE A 33 -0.709 6.480 2.235 1.00 0.00 C ATOM 484 CE1 PHE A 33 -3.376 7.086 1.897 1.00 0.00 C ATOM 485 CE2 PHE A 33 -1.676 5.670 2.795 1.00 0.00 C ATOM 486 CZ PHE A 33 -3.012 5.973 2.625 1.00 0.00 C ATOM 0 H PHE A 33 1.683 6.830 0.124 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.703 7.821 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.931 8.336 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.291 9.513 0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.698 8.766 0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.334 6.236 2.370 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -4.421 7.325 1.762 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.388 4.800 3.366 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.770 5.340 3.061 1.00 0.00 H new ATOM 496 N ALA A 34 -0.017 9.778 -2.401 1.00 0.00 N ATOM 497 CA ALA A 34 0.318 10.971 -3.172 1.00 0.00 C ATOM 498 C ALA A 34 -0.056 12.236 -2.406 1.00 0.00 C ATOM 499 O ALA A 34 -0.900 12.199 -1.510 1.00 0.00 O ATOM 500 CB ALA A 34 -0.388 10.944 -4.519 1.00 0.00 C ATOM 0 H ALA A 34 -0.818 9.256 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 34 1.395 10.978 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.129 11.840 -5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.075 10.061 -5.076 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.466 10.912 -4.364 1.00 0.00 H new ATOM 506 N TYR A 35 0.578 13.354 -2.763 1.00 0.00 N ATOM 507 CA TYR A 35 0.316 14.637 -2.106 1.00 0.00 C ATOM 508 C TYR A 35 -1.116 15.104 -2.350 1.00 0.00 C ATOM 509 O TYR A 35 -1.353 16.121 -3.003 1.00 0.00 O ATOM 510 CB TYR A 35 1.303 15.698 -2.596 1.00 0.00 C ATOM 511 CG TYR A 35 1.637 16.732 -1.546 1.00 0.00 C ATOM 512 CD1 TYR A 35 0.679 17.636 -1.107 1.00 0.00 C ATOM 513 CD2 TYR A 35 2.907 16.796 -0.986 1.00 0.00 C ATOM 514 CE1 TYR A 35 0.977 18.575 -0.138 1.00 0.00 C ATOM 515 CE2 TYR A 35 3.212 17.734 -0.019 1.00 0.00 C ATOM 516 CZ TYR A 35 2.244 18.620 0.402 1.00 0.00 C ATOM 517 OH TYR A 35 2.542 19.553 1.369 1.00 0.00 O ATOM 0 H TYR A 35 1.277 13.398 -3.504 1.00 0.00 H new ATOM 0 HA TYR A 35 0.448 14.494 -1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.222 15.208 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.884 16.199 -3.469 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.314 17.605 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.667 16.102 -1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.220 19.270 0.195 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.204 17.773 0.405 1.00 0.00 H new ATOM 0 HH TYR A 35 3.477 19.451 1.645 1.00 0.00 H new ATOM 527 N GLY A 36 -2.062 14.342 -1.823 1.00 0.00 N ATOM 528 CA GLY A 36 -3.450 14.644 -1.977 1.00 0.00 C ATOM 529 C GLY A 36 -4.325 13.521 -1.460 1.00 0.00 C ATOM 530 O GLY A 36 -5.409 13.758 -0.929 1.00 0.00 O ATOM 0 H GLY A 36 -1.874 13.500 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.684 15.564 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.670 14.822 -3.030 1.00 0.00 H new ATOM 534 N ALA A 37 -3.844 12.290 -1.616 1.00 0.00 N ATOM 535 CA ALA A 37 -4.577 11.118 -1.158 1.00 0.00 C ATOM 536 C ALA A 37 -4.693 11.108 0.359 1.00 0.00 C ATOM 537 O ALA A 37 -3.690 11.166 1.070 1.00 0.00 O ATOM 538 CB ALA A 37 -3.909 9.842 -1.653 1.00 0.00 C ATOM 0 H ALA A 37 -2.948 12.081 -2.057 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.584 11.164 -1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.471 8.977 -1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.888 9.842 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.890 9.793 -1.270 1.00 0.00 H new ATOM 544 N CYS A 38 -5.924 11.034 0.849 1.00 0.00 N ATOM 545 CA CYS A 38 -6.171 11.017 2.284 1.00 0.00 C ATOM 546 C CYS A 38 -5.981 9.613 2.843 1.00 0.00 C ATOM 547 O CYS A 38 -6.138 8.624 2.129 1.00 0.00 O ATOM 548 CB CYS A 38 -7.586 11.514 2.589 1.00 0.00 C ATOM 549 SG CYS A 38 -7.655 13.233 3.195 1.00 0.00 S ATOM 0 H CYS A 38 -6.765 10.985 0.274 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.453 11.684 2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.191 11.434 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.037 10.859 3.334 1.00 0.00 H new ATOM 554 N ALA A 39 -5.644 9.534 4.124 1.00 0.00 N ATOM 555 CA ALA A 39 -5.428 8.250 4.778 1.00 0.00 C ATOM 556 C ALA A 39 -6.731 7.471 4.909 1.00 0.00 C ATOM 557 O ALA A 39 -7.671 7.917 5.566 1.00 0.00 O ATOM 558 CB ALA A 39 -4.792 8.454 6.145 1.00 0.00 C ATOM 0 H ALA A 39 -5.514 10.344 4.731 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.749 7.665 4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.636 7.486 6.622 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.833 8.959 6.028 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.450 9.063 6.765 1.00 0.00 H new ATOM 564 N ALA A 40 -6.777 6.301 4.278 1.00 0.00 N ATOM 565 CA ALA A 40 -7.961 5.455 4.326 1.00 0.00 C ATOM 566 C ALA A 40 -8.112 4.809 5.698 1.00 0.00 C ATOM 567 O ALA A 40 -7.194 4.848 6.517 1.00 0.00 O ATOM 568 CB ALA A 40 -7.893 4.387 3.243 1.00 0.00 C ATOM 0 H ALA A 40 -6.007 5.919 3.728 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.835 6.082 4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.785 3.762 3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.837 4.864 2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.008 3.769 3.397 1.00 0.00 H new ATOM 574 N LYS A 41 -9.274 4.217 5.944 1.00 0.00 N ATOM 575 CA LYS A 41 -9.540 3.566 7.221 1.00 0.00 C ATOM 576 C LYS A 41 -8.558 2.423 7.470 1.00 0.00 C ATOM 577 O LYS A 41 -7.623 2.558 8.257 1.00 0.00 O ATOM 578 CB LYS A 41 -10.979 3.044 7.267 1.00 0.00 C ATOM 579 CG LYS A 41 -11.803 3.640 8.396 1.00 0.00 C ATOM 580 CD LYS A 41 -13.228 3.109 8.382 1.00 0.00 C ATOM 581 CE LYS A 41 -13.766 2.919 9.791 1.00 0.00 C ATOM 582 NZ LYS A 41 -14.506 4.119 10.273 1.00 0.00 N ATOM 0 H LYS A 41 -10.046 4.174 5.278 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.408 4.308 8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.467 3.262 6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.961 1.959 7.374 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.335 3.407 9.352 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -11.817 4.726 8.305 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.870 3.801 7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.258 2.159 7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.427 2.053 9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -12.939 2.706 10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -14.856 3.947 11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.869 4.941 10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.310 4.308 9.641 1.00 0.00 H new ATOM 596 N ARG A 42 -8.787 1.293 6.806 1.00 0.00 N ATOM 597 CA ARG A 42 -7.935 0.120 6.963 1.00 0.00 C ATOM 598 C ARG A 42 -6.820 0.081 5.920 1.00 0.00 C ATOM 599 O ARG A 42 -5.762 -0.503 6.155 1.00 0.00 O ATOM 600 CB ARG A 42 -8.771 -1.159 6.871 1.00 0.00 C ATOM 601 CG ARG A 42 -9.491 -1.518 8.162 1.00 0.00 C ATOM 602 CD ARG A 42 -8.513 -1.888 9.267 1.00 0.00 C ATOM 603 NE ARG A 42 -7.853 -3.167 9.009 1.00 0.00 N ATOM 604 CZ ARG A 42 -8.166 -4.308 9.621 1.00 0.00 C ATOM 605 NH1 ARG A 42 -9.138 -4.349 10.525 1.00 0.00 N ATOM 606 NH2 ARG A 42 -7.504 -5.419 9.323 1.00 0.00 N ATOM 0 H ARG A 42 -9.559 1.166 6.152 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.472 0.186 7.947 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.507 -1.044 6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.121 -1.987 6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.102 -0.675 8.484 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -10.168 -2.352 7.981 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.761 -1.105 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.043 -1.939 10.218 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.105 -3.187 8.316 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.654 -3.501 10.758 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.368 -5.229 10.987 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.758 -5.397 8.627 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.741 -6.295 9.790 1.00 0.00 H new ATOM 620 N ASN A 43 -7.081 0.654 4.749 1.00 0.00 N ATOM 621 CA ASN A 43 -6.122 0.637 3.659 1.00 0.00 C ATOM 622 C ASN A 43 -4.986 1.629 3.912 1.00 0.00 C ATOM 623 O ASN A 43 -4.904 2.677 3.271 1.00 0.00 O ATOM 624 CB ASN A 43 -6.844 1.000 2.364 1.00 0.00 C ATOM 625 CG ASN A 43 -6.529 0.029 1.263 1.00 0.00 C ATOM 626 OD1 ASN A 43 -5.820 0.331 0.301 1.00 0.00 O ATOM 627 ND2 ASN A 43 -7.084 -1.159 1.418 1.00 0.00 N ATOM 0 H ASN A 43 -7.953 1.137 4.534 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.688 -0.360 3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.920 1.016 2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.556 2.005 2.056 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.935 -1.887 0.719 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.662 -1.349 2.237 1.00 0.00 H new ATOM 634 N ASN A 44 -4.116 1.291 4.857 1.00 0.00 N ATOM 635 CA ASN A 44 -2.986 2.152 5.196 1.00 0.00 C ATOM 636 C ASN A 44 -1.880 1.371 5.908 1.00 0.00 C ATOM 637 O ASN A 44 -1.980 1.093 7.103 1.00 0.00 O ATOM 638 CB ASN A 44 -3.455 3.313 6.077 1.00 0.00 C ATOM 639 CG ASN A 44 -4.004 2.844 7.409 1.00 0.00 C ATOM 640 OD1 ASN A 44 -3.314 2.885 8.428 1.00 0.00 O ATOM 641 ND2 ASN A 44 -5.251 2.394 7.407 1.00 0.00 N ATOM 0 H ASN A 44 -4.170 0.430 5.401 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.575 2.545 4.266 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.621 3.993 6.250 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.223 3.878 5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.675 2.064 8.274 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.786 2.378 6.539 1.00 0.00 H new ATOM 648 N PHE A 45 -0.822 1.025 5.176 1.00 0.00 N ATOM 649 CA PHE A 45 0.295 0.289 5.753 1.00 0.00 C ATOM 650 C PHE A 45 1.508 1.199 5.912 1.00 0.00 C ATOM 651 O PHE A 45 1.826 1.984 5.019 1.00 0.00 O ATOM 652 CB PHE A 45 0.645 -0.905 4.869 1.00 0.00 C ATOM 653 CG PHE A 45 -0.434 -1.947 4.841 1.00 0.00 C ATOM 654 CD1 PHE A 45 -0.464 -2.960 5.788 1.00 0.00 C ATOM 655 CD2 PHE A 45 -1.428 -1.904 3.879 1.00 0.00 C ATOM 656 CE1 PHE A 45 -1.466 -3.913 5.770 1.00 0.00 C ATOM 657 CE2 PHE A 45 -2.432 -2.851 3.856 1.00 0.00 C ATOM 658 CZ PHE A 45 -2.451 -3.859 4.802 1.00 0.00 C ATOM 0 H PHE A 45 -0.718 1.243 4.185 1.00 0.00 H new ATOM 0 HA PHE A 45 0.003 -0.073 6.739 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.833 -0.556 3.854 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.570 -1.357 5.227 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.303 -3.005 6.547 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.418 -1.119 3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.479 -4.698 6.511 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.202 -2.805 3.100 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.234 -4.603 4.785 1.00 0.00 H new ATOM 668 N LYS A 46 2.176 1.098 7.056 1.00 0.00 N ATOM 669 CA LYS A 46 3.352 1.917 7.328 1.00 0.00 C ATOM 670 C LYS A 46 4.494 1.595 6.364 1.00 0.00 C ATOM 671 O LYS A 46 5.479 2.330 6.294 1.00 0.00 O ATOM 672 CB LYS A 46 3.812 1.721 8.775 1.00 0.00 C ATOM 673 CG LYS A 46 4.098 3.025 9.503 1.00 0.00 C ATOM 674 CD LYS A 46 4.737 2.780 10.862 1.00 0.00 C ATOM 675 CE LYS A 46 6.195 3.212 10.880 1.00 0.00 C ATOM 676 NZ LYS A 46 7.113 2.077 10.591 1.00 0.00 N ATOM 0 H LYS A 46 1.924 0.458 7.809 1.00 0.00 H new ATOM 0 HA LYS A 46 3.072 2.960 7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.045 1.171 9.320 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.712 1.106 8.782 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.759 3.644 8.896 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.170 3.581 9.632 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.186 3.326 11.628 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.667 1.721 11.112 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.349 4.000 10.143 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.436 3.635 11.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.097 2.412 10.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.984 1.335 11.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.900 1.689 9.650 1.00 0.00 H new ATOM 690 N SER A 47 4.364 0.495 5.625 1.00 0.00 N ATOM 691 CA SER A 47 5.394 0.094 4.675 1.00 0.00 C ATOM 692 C SER A 47 4.815 -0.753 3.555 1.00 0.00 C ATOM 693 O SER A 47 3.878 -1.525 3.765 1.00 0.00 O ATOM 694 CB SER A 47 6.498 -0.690 5.383 1.00 0.00 C ATOM 695 OG SER A 47 6.087 -1.103 6.675 1.00 0.00 O ATOM 0 H SER A 47 3.559 -0.130 5.667 1.00 0.00 H new ATOM 0 HA SER A 47 5.812 1.003 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.766 -1.563 4.788 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.392 -0.072 5.463 1.00 0.00 H new ATOM 0 HG SER A 47 6.812 -1.604 7.104 1.00 0.00 H new ATOM 701 N ALA A 48 5.395 -0.623 2.367 1.00 0.00 N ATOM 702 CA ALA A 48 4.945 -1.398 1.222 1.00 0.00 C ATOM 703 C ALA A 48 5.093 -2.875 1.518 1.00 0.00 C ATOM 704 O ALA A 48 4.237 -3.677 1.161 1.00 0.00 O ATOM 705 CB ALA A 48 5.719 -1.022 -0.033 1.00 0.00 C ATOM 0 H ALA A 48 6.173 0.008 2.174 1.00 0.00 H new ATOM 0 HA ALA A 48 3.894 -1.173 1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.361 -1.617 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.571 0.036 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.780 -1.215 0.123 1.00 0.00 H new ATOM 711 N GLU A 49 6.171 -3.224 2.208 1.00 0.00 N ATOM 712 CA GLU A 49 6.397 -4.605 2.582 1.00 0.00 C ATOM 713 C GLU A 49 5.219 -5.076 3.415 1.00 0.00 C ATOM 714 O GLU A 49 4.755 -6.205 3.278 1.00 0.00 O ATOM 715 CB GLU A 49 7.698 -4.749 3.375 1.00 0.00 C ATOM 716 CG GLU A 49 8.913 -5.036 2.507 1.00 0.00 C ATOM 717 CD GLU A 49 10.209 -5.004 3.292 1.00 0.00 C ATOM 718 OE1 GLU A 49 10.401 -5.884 4.157 1.00 0.00 O ATOM 719 OE2 GLU A 49 11.031 -4.099 3.043 1.00 0.00 O ATOM 0 H GLU A 49 6.894 -2.573 2.516 1.00 0.00 H new ATOM 0 HA GLU A 49 6.488 -5.215 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.873 -3.833 3.939 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.583 -5.553 4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.799 -6.014 2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.962 -4.303 1.702 1.00 0.00 H new ATOM 726 N ASP A 50 4.728 -4.175 4.266 1.00 0.00 N ATOM 727 CA ASP A 50 3.586 -4.466 5.121 1.00 0.00 C ATOM 728 C ASP A 50 2.309 -4.647 4.297 1.00 0.00 C ATOM 729 O ASP A 50 1.558 -5.601 4.514 1.00 0.00 O ATOM 730 CB ASP A 50 3.397 -3.350 6.151 1.00 0.00 C ATOM 731 CG ASP A 50 3.352 -3.878 7.572 1.00 0.00 C ATOM 732 OD1 ASP A 50 2.700 -4.920 7.799 1.00 0.00 O ATOM 733 OD2 ASP A 50 3.966 -3.249 8.459 1.00 0.00 O ATOM 0 H ASP A 50 5.108 -3.235 4.379 1.00 0.00 H new ATOM 0 HA ASP A 50 3.786 -5.402 5.643 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.212 -2.632 6.059 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.473 -2.813 5.936 1.00 0.00 H new ATOM 738 N CYS A 51 2.060 -3.735 3.348 1.00 0.00 N ATOM 739 CA CYS A 51 0.867 -3.829 2.511 1.00 0.00 C ATOM 740 C CYS A 51 0.930 -5.097 1.674 1.00 0.00 C ATOM 741 O CYS A 51 0.023 -5.926 1.695 1.00 0.00 O ATOM 742 CB CYS A 51 0.762 -2.596 1.604 1.00 0.00 C ATOM 743 SG CYS A 51 -0.447 -2.750 0.246 1.00 0.00 S ATOM 0 H CYS A 51 2.662 -2.937 3.146 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.017 -3.867 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.494 -1.734 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.744 -2.391 1.177 1.00 0.00 H new ATOM 748 N LEU A 52 2.029 -5.236 0.952 1.00 0.00 N ATOM 749 CA LEU A 52 2.263 -6.388 0.100 1.00 0.00 C ATOM 750 C LEU A 52 2.113 -7.699 0.871 1.00 0.00 C ATOM 751 O LEU A 52 1.522 -8.654 0.376 1.00 0.00 O ATOM 752 CB LEU A 52 3.666 -6.290 -0.497 1.00 0.00 C ATOM 753 CG LEU A 52 3.790 -5.355 -1.701 1.00 0.00 C ATOM 754 CD1 LEU A 52 5.209 -5.371 -2.249 1.00 0.00 C ATOM 755 CD2 LEU A 52 2.790 -5.742 -2.782 1.00 0.00 C ATOM 0 H LEU A 52 2.785 -4.552 0.941 1.00 0.00 H new ATOM 0 HA LEU A 52 1.516 -6.388 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.352 -5.952 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.989 -7.288 -0.795 1.00 0.00 H new ATOM 0 HG LEU A 52 3.564 -4.340 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.276 -4.699 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.902 -5.042 -1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.467 -6.383 -2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.892 -5.066 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.983 -6.764 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.778 -5.673 -2.383 1.00 0.00 H new ATOM 767 N ARG A 53 2.652 -7.746 2.085 1.00 0.00 N ATOM 768 CA ARG A 53 2.574 -8.954 2.901 1.00 0.00 C ATOM 769 C ARG A 53 1.128 -9.328 3.213 1.00 0.00 C ATOM 770 O ARG A 53 0.701 -10.455 2.960 1.00 0.00 O ATOM 771 CB ARG A 53 3.349 -8.775 4.211 1.00 0.00 C ATOM 772 CG ARG A 53 4.572 -9.671 4.321 1.00 0.00 C ATOM 773 CD ARG A 53 4.370 -10.761 5.363 1.00 0.00 C ATOM 774 NE ARG A 53 5.304 -11.869 5.184 1.00 0.00 N ATOM 775 CZ ARG A 53 5.472 -12.847 6.070 1.00 0.00 C ATOM 776 NH1 ARG A 53 4.773 -12.854 7.199 1.00 0.00 N ATOM 777 NH2 ARG A 53 6.340 -13.819 5.827 1.00 0.00 N ATOM 0 H ARG A 53 3.144 -6.968 2.524 1.00 0.00 H new ATOM 0 HA ARG A 53 3.023 -9.762 2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.662 -7.735 4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.682 -8.980 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.780 -10.126 3.352 1.00 0.00 H new ATOM 0 HG3 ARG A 53 5.442 -9.070 4.585 1.00 0.00 H new ATOM 0 HD2 ARG A 53 4.496 -10.338 6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.348 -11.135 5.303 1.00 0.00 H new ATOM 0 HE ARG A 53 5.860 -11.895 4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.104 -12.108 7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.905 -13.606 7.876 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.879 -13.817 4.961 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.469 -14.569 6.506 1.00 0.00 H new ATOM 791 N THR A 54 0.385 -8.388 3.786 1.00 0.00 N ATOM 792 CA THR A 54 -1.005 -8.635 4.160 1.00 0.00 C ATOM 793 C THR A 54 -1.947 -8.580 2.961 1.00 0.00 C ATOM 794 O THR A 54 -2.770 -9.474 2.768 1.00 0.00 O ATOM 795 CB THR A 54 -1.454 -7.617 5.209 1.00 0.00 C ATOM 796 OG1 THR A 54 -0.466 -7.462 6.212 1.00 0.00 O ATOM 797 CG2 THR A 54 -2.748 -7.997 5.896 1.00 0.00 C ATOM 0 H THR A 54 0.720 -7.449 4.002 1.00 0.00 H new ATOM 0 HA THR A 54 -1.052 -9.643 4.572 1.00 0.00 H new ATOM 0 HB THR A 54 -1.611 -6.688 4.661 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.256 -6.891 5.875 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.009 -7.233 6.628 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.543 -8.077 5.155 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.624 -8.955 6.401 1.00 0.00 H new ATOM 805 N CYS A 55 -1.858 -7.508 2.185 1.00 0.00 N ATOM 806 CA CYS A 55 -2.732 -7.328 1.035 1.00 0.00 C ATOM 807 C CYS A 55 -2.181 -7.973 -0.236 1.00 0.00 C ATOM 808 O CYS A 55 -2.943 -8.504 -1.045 1.00 0.00 O ATOM 809 CB CYS A 55 -2.982 -5.839 0.795 1.00 0.00 C ATOM 810 SG CYS A 55 -4.007 -5.045 2.072 1.00 0.00 S ATOM 0 H CYS A 55 -1.190 -6.751 2.331 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.670 -7.832 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.023 -5.324 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.465 -5.714 -0.174 1.00 0.00 H new ATOM 815 N GLY A 56 -0.867 -7.916 -0.424 1.00 0.00 N ATOM 816 CA GLY A 56 -0.266 -8.490 -1.619 1.00 0.00 C ATOM 817 C GLY A 56 -0.298 -10.008 -1.629 1.00 0.00 C ATOM 818 O GLY A 56 0.683 -10.658 -1.268 1.00 0.00 O ATOM 0 H GLY A 56 -0.208 -7.485 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -0.790 -8.115 -2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 56 0.768 -8.153 -1.697 1.00 0.00 H new