USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.445 USER MOD Single : A 24 ASN : amide:sc= -4.03! C(o=-4!,f=-16!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.125 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= -0.0348 K(o=-0.035,f=-2.2) USER MOD Single : A 44 ASN : amide:sc= 0.897 K(o=0.9,f=-6!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 107:sc= 0.339 USER MOD Single : A 54 THR OG1 : rot 82:sc= 0.937 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.997 -12.291 -0.941 1.00 0.00 N ATOM 2 CA ARG A 1 -7.459 -10.882 -1.048 1.00 0.00 C ATOM 3 C ARG A 1 -8.332 -10.494 0.143 1.00 0.00 C ATOM 4 O ARG A 1 -9.543 -10.710 0.130 1.00 0.00 O ATOM 5 CB ARG A 1 -8.241 -10.727 -2.353 1.00 0.00 C ATOM 6 CG ARG A 1 -8.850 -9.345 -2.545 1.00 0.00 C ATOM 7 CD ARG A 1 -8.127 -8.564 -3.631 1.00 0.00 C ATOM 8 NE ARG A 1 -8.923 -7.436 -4.118 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.420 -7.344 -5.352 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.211 -8.308 -6.242 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.131 -6.278 -5.697 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.406 -12.526 -1.764 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.441 -12.409 -0.070 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.821 -12.925 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.594 -10.219 -1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.577 -10.941 -3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.037 -11.471 -2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.904 -9.444 -2.806 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.805 -8.793 -1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.177 -8.196 -3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.895 -9.229 -4.462 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.110 -6.670 -3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.665 -9.130 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.597 -8.226 -7.183 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.295 -5.533 -5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.513 -6.203 -6.640 1.00 0.00 H new ATOM 27 N PRO A 2 -7.723 -9.920 1.194 1.00 0.00 N ATOM 28 CA PRO A 2 -8.457 -9.506 2.392 1.00 0.00 C ATOM 29 C PRO A 2 -9.562 -8.505 2.069 1.00 0.00 C ATOM 30 O PRO A 2 -9.475 -7.761 1.094 1.00 0.00 O ATOM 31 CB PRO A 2 -7.389 -8.862 3.282 1.00 0.00 C ATOM 32 CG PRO A 2 -6.077 -9.335 2.747 1.00 0.00 C ATOM 33 CD PRO A 2 -6.282 -9.634 1.297 1.00 0.00 C ATOM 0 HA PRO A 2 -8.960 -10.348 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.456 -7.775 3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.517 -9.158 4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.309 -8.573 2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.740 -10.224 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.997 -8.789 0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.682 -10.485 0.976 1.00 0.00 H new ATOM 41 N ASP A 3 -10.607 -8.499 2.890 1.00 0.00 N ATOM 42 CA ASP A 3 -11.740 -7.597 2.689 1.00 0.00 C ATOM 43 C ASP A 3 -11.282 -6.158 2.463 1.00 0.00 C ATOM 44 O ASP A 3 -11.546 -5.575 1.414 1.00 0.00 O ATOM 45 CB ASP A 3 -12.684 -7.657 3.890 1.00 0.00 C ATOM 46 CG ASP A 3 -13.562 -8.894 3.873 1.00 0.00 C ATOM 47 OD1 ASP A 3 -13.041 -9.986 3.561 1.00 0.00 O ATOM 48 OD2 ASP A 3 -14.768 -8.770 4.171 1.00 0.00 O ATOM 0 H ASP A 3 -10.695 -9.109 3.703 1.00 0.00 H new ATOM 0 HA ASP A 3 -12.268 -7.927 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.099 -7.642 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.314 -6.768 3.899 1.00 0.00 H new ATOM 53 N PHE A 4 -10.602 -5.585 3.452 1.00 0.00 N ATOM 54 CA PHE A 4 -10.124 -4.208 3.345 1.00 0.00 C ATOM 55 C PHE A 4 -9.269 -4.015 2.096 1.00 0.00 C ATOM 56 O PHE A 4 -9.140 -2.902 1.589 1.00 0.00 O ATOM 57 CB PHE A 4 -9.325 -3.803 4.583 1.00 0.00 C ATOM 58 CG PHE A 4 -8.449 -4.885 5.142 1.00 0.00 C ATOM 59 CD1 PHE A 4 -7.156 -5.050 4.681 1.00 0.00 C ATOM 60 CD2 PHE A 4 -8.915 -5.724 6.139 1.00 0.00 C ATOM 61 CE1 PHE A 4 -6.342 -6.035 5.201 1.00 0.00 C ATOM 62 CE2 PHE A 4 -8.105 -6.709 6.665 1.00 0.00 C ATOM 63 CZ PHE A 4 -6.818 -6.866 6.195 1.00 0.00 C ATOM 0 H PHE A 4 -10.370 -6.048 4.331 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.003 -3.568 3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.703 -2.943 4.333 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.020 -3.479 5.358 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.779 -4.400 3.905 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -9.923 -5.606 6.509 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.335 -6.156 4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.478 -7.357 7.444 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.183 -7.638 6.604 1.00 0.00 H new ATOM 73 N CYS A 5 -8.703 -5.107 1.591 1.00 0.00 N ATOM 74 CA CYS A 5 -7.880 -5.050 0.389 1.00 0.00 C ATOM 75 C CYS A 5 -8.705 -4.533 -0.782 1.00 0.00 C ATOM 76 O CYS A 5 -8.166 -4.039 -1.771 1.00 0.00 O ATOM 77 CB CYS A 5 -7.301 -6.433 0.069 1.00 0.00 C ATOM 78 SG CYS A 5 -5.535 -6.428 -0.391 1.00 0.00 S ATOM 0 H CYS A 5 -8.799 -6.039 1.994 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.050 -4.365 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.435 -7.078 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -7.874 -6.873 -0.747 1.00 0.00 H new ATOM 83 N LEU A 6 -10.021 -4.629 -0.648 1.00 0.00 N ATOM 84 CA LEU A 6 -10.931 -4.151 -1.681 1.00 0.00 C ATOM 85 C LEU A 6 -11.141 -2.642 -1.550 1.00 0.00 C ATOM 86 O LEU A 6 -11.610 -1.989 -2.482 1.00 0.00 O ATOM 87 CB LEU A 6 -12.283 -4.864 -1.578 1.00 0.00 C ATOM 88 CG LEU A 6 -12.214 -6.379 -1.372 1.00 0.00 C ATOM 89 CD1 LEU A 6 -13.593 -6.935 -1.055 1.00 0.00 C ATOM 90 CD2 LEU A 6 -11.639 -7.056 -2.607 1.00 0.00 C ATOM 0 H LEU A 6 -10.483 -5.034 0.166 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.486 -4.369 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.842 -4.427 -0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.850 -4.664 -2.487 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.557 -6.584 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.526 -8.013 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.972 -6.470 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -14.271 -6.720 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.596 -8.133 -2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.274 -6.843 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.634 -6.677 -2.795 1.00 0.00 H new ATOM 102 N GLU A 7 -10.791 -2.098 -0.385 1.00 0.00 N ATOM 103 CA GLU A 7 -10.938 -0.670 -0.128 1.00 0.00 C ATOM 104 C GLU A 7 -9.900 0.136 -0.906 1.00 0.00 C ATOM 105 O GLU A 7 -8.702 0.029 -0.644 1.00 0.00 O ATOM 106 CB GLU A 7 -10.798 -0.382 1.369 1.00 0.00 C ATOM 107 CG GLU A 7 -11.296 0.995 1.774 1.00 0.00 C ATOM 108 CD GLU A 7 -12.669 0.953 2.416 1.00 0.00 C ATOM 109 OE1 GLU A 7 -13.531 0.195 1.923 1.00 0.00 O ATOM 110 OE2 GLU A 7 -12.882 1.678 3.410 1.00 0.00 O ATOM 0 H GLU A 7 -10.403 -2.628 0.396 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.932 -0.370 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.350 -1.137 1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.750 -0.478 1.652 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.587 1.443 2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.330 1.638 0.895 1.00 0.00 H new ATOM 117 N PRO A 8 -10.343 0.959 -1.873 1.00 0.00 N ATOM 118 CA PRO A 8 -9.445 1.780 -2.678 1.00 0.00 C ATOM 119 C PRO A 8 -9.112 3.106 -2.001 1.00 0.00 C ATOM 120 O PRO A 8 -9.866 3.587 -1.154 1.00 0.00 O ATOM 121 CB PRO A 8 -10.259 2.015 -3.945 1.00 0.00 C ATOM 122 CG PRO A 8 -11.675 2.057 -3.475 1.00 0.00 C ATOM 123 CD PRO A 8 -11.755 1.162 -2.260 1.00 0.00 C ATOM 0 HA PRO A 8 -8.480 1.303 -2.848 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.975 2.947 -4.433 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.105 1.216 -4.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.970 3.076 -3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.353 1.711 -4.256 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.326 1.629 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.245 0.217 -2.492 1.00 0.00 H new ATOM 131 N PRO A 9 -7.975 3.720 -2.368 1.00 0.00 N ATOM 132 CA PRO A 9 -7.550 4.993 -1.799 1.00 0.00 C ATOM 133 C PRO A 9 -8.172 6.169 -2.541 1.00 0.00 C ATOM 134 O PRO A 9 -8.882 5.980 -3.527 1.00 0.00 O ATOM 135 CB PRO A 9 -6.042 4.954 -2.006 1.00 0.00 C ATOM 136 CG PRO A 9 -5.876 4.223 -3.297 1.00 0.00 C ATOM 137 CD PRO A 9 -7.009 3.229 -3.372 1.00 0.00 C ATOM 0 HA PRO A 9 -7.848 5.123 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.620 5.958 -2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.539 4.439 -1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.908 4.912 -4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.912 3.716 -3.335 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.449 3.198 -4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.671 2.219 -3.141 1.00 0.00 H new ATOM 145 N TYR A 10 -7.918 7.379 -2.060 1.00 0.00 N ATOM 146 CA TYR A 10 -8.472 8.567 -2.686 1.00 0.00 C ATOM 147 C TYR A 10 -7.633 9.806 -2.390 1.00 0.00 C ATOM 148 O TYR A 10 -7.007 9.913 -1.335 1.00 0.00 O ATOM 149 CB TYR A 10 -9.903 8.776 -2.198 1.00 0.00 C ATOM 150 CG TYR A 10 -10.005 9.184 -0.742 1.00 0.00 C ATOM 151 CD1 TYR A 10 -9.438 8.406 0.261 1.00 0.00 C ATOM 152 CD2 TYR A 10 -10.669 10.347 -0.371 1.00 0.00 C ATOM 153 CE1 TYR A 10 -9.530 8.775 1.591 1.00 0.00 C ATOM 154 CE2 TYR A 10 -10.765 10.723 0.957 1.00 0.00 C ATOM 155 CZ TYR A 10 -10.194 9.934 1.933 1.00 0.00 C ATOM 156 OH TYR A 10 -10.288 10.305 3.255 1.00 0.00 O ATOM 0 H TYR A 10 -7.335 7.561 -1.243 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.465 8.417 -3.766 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.377 9.541 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.465 7.854 -2.346 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.917 7.498 -0.003 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.118 10.968 -1.132 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.084 8.159 2.357 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.285 11.630 1.228 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.786 11.146 3.324 1.00 0.00 H new ATOM 166 N ALA A 11 -7.637 10.744 -3.332 1.00 0.00 N ATOM 167 CA ALA A 11 -6.895 11.987 -3.182 1.00 0.00 C ATOM 168 C ALA A 11 -7.850 13.172 -3.183 1.00 0.00 C ATOM 169 O ALA A 11 -8.421 13.518 -4.217 1.00 0.00 O ATOM 170 CB ALA A 11 -5.862 12.128 -4.291 1.00 0.00 C ATOM 0 H ALA A 11 -8.149 10.664 -4.211 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.369 11.967 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.316 13.063 -4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.164 11.292 -4.247 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.365 12.130 -5.258 1.00 0.00 H new ATOM 176 N GLY A 12 -8.037 13.781 -2.018 1.00 0.00 N ATOM 177 CA GLY A 12 -8.949 14.908 -1.919 1.00 0.00 C ATOM 178 C GLY A 12 -8.508 15.964 -0.924 1.00 0.00 C ATOM 179 O GLY A 12 -7.488 16.626 -1.121 1.00 0.00 O ATOM 0 H GLY A 12 -7.578 13.518 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.052 15.368 -2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.935 14.542 -1.634 1.00 0.00 H new ATOM 183 N ALA A 13 -9.296 16.140 0.132 1.00 0.00 N ATOM 184 CA ALA A 13 -9.017 17.135 1.140 1.00 0.00 C ATOM 185 C ALA A 13 -7.882 16.715 2.068 1.00 0.00 C ATOM 186 O ALA A 13 -8.116 16.301 3.203 1.00 0.00 O ATOM 187 CB ALA A 13 -10.271 17.437 1.942 1.00 0.00 C ATOM 0 H ALA A 13 -10.141 15.595 0.305 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.693 18.038 0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -10.047 18.189 2.699 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.047 17.813 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.620 16.526 2.428 1.00 0.00 H new ATOM 193 N CYS A 14 -6.655 16.847 1.574 1.00 0.00 N ATOM 194 CA CYS A 14 -5.459 16.508 2.339 1.00 0.00 C ATOM 195 C CYS A 14 -4.245 17.205 1.744 1.00 0.00 C ATOM 196 O CYS A 14 -4.357 17.931 0.757 1.00 0.00 O ATOM 197 CB CYS A 14 -5.223 15.002 2.358 1.00 0.00 C ATOM 198 SG CYS A 14 -6.478 14.047 3.272 1.00 0.00 S ATOM 0 H CYS A 14 -6.461 17.191 0.634 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.611 16.846 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.188 14.640 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.245 14.807 2.798 1.00 0.00 H new ATOM 257 N ALA A 19 5.621 8.330 3.225 1.00 0.00 N ATOM 258 CA ALA A 19 6.045 7.383 4.248 1.00 0.00 C ATOM 259 C ALA A 19 4.979 6.318 4.493 1.00 0.00 C ATOM 260 O ALA A 19 5.009 5.625 5.510 1.00 0.00 O ATOM 261 CB ALA A 19 6.376 8.112 5.544 1.00 0.00 C ATOM 0 HA ALA A 19 6.943 6.882 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.691 7.390 6.297 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.181 8.824 5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.493 8.644 5.898 1.00 0.00 H new ATOM 267 N ARG A 20 4.041 6.187 3.556 1.00 0.00 N ATOM 268 CA ARG A 20 2.978 5.197 3.680 1.00 0.00 C ATOM 269 C ARG A 20 2.634 4.586 2.329 1.00 0.00 C ATOM 270 O ARG A 20 3.053 5.074 1.276 1.00 0.00 O ATOM 271 CB ARG A 20 1.723 5.811 4.294 1.00 0.00 C ATOM 272 CG ARG A 20 1.833 6.060 5.789 1.00 0.00 C ATOM 273 CD ARG A 20 1.086 7.319 6.203 1.00 0.00 C ATOM 274 NE ARG A 20 -0.265 7.023 6.676 1.00 0.00 N ATOM 275 CZ ARG A 20 -0.980 7.844 7.443 1.00 0.00 C ATOM 276 NH1 ARG A 20 -0.483 9.016 7.819 1.00 0.00 N ATOM 277 NH2 ARG A 20 -2.198 7.493 7.834 1.00 0.00 N ATOM 0 H ARG A 20 3.997 6.752 2.708 1.00 0.00 H new ATOM 0 HA ARG A 20 3.347 4.411 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.508 6.755 3.792 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.877 5.150 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.433 5.204 6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.883 6.151 6.067 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.642 7.828 6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.032 8.004 5.356 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.685 6.135 6.402 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.452 9.293 7.520 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.036 9.640 8.406 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.587 6.595 7.547 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.746 8.122 8.421 1.00 0.00 H new ATOM 291 N TYR A 21 1.867 3.511 2.371 1.00 0.00 N ATOM 292 CA TYR A 21 1.459 2.819 1.159 1.00 0.00 C ATOM 293 C TYR A 21 0.005 2.372 1.244 1.00 0.00 C ATOM 294 O TYR A 21 -0.596 2.372 2.319 1.00 0.00 O ATOM 295 CB TYR A 21 2.354 1.602 0.924 1.00 0.00 C ATOM 296 CG TYR A 21 3.775 1.943 0.529 1.00 0.00 C ATOM 297 CD1 TYR A 21 4.704 2.348 1.478 1.00 0.00 C ATOM 298 CD2 TYR A 21 4.189 1.840 -0.791 1.00 0.00 C ATOM 299 CE1 TYR A 21 6.005 2.644 1.120 1.00 0.00 C ATOM 300 CE2 TYR A 21 5.488 2.130 -1.155 1.00 0.00 C ATOM 301 CZ TYR A 21 6.391 2.531 -0.197 1.00 0.00 C ATOM 302 OH TYR A 21 7.687 2.823 -0.559 1.00 0.00 O ATOM 0 H TYR A 21 1.513 3.097 3.233 1.00 0.00 H new ATOM 0 HA TYR A 21 1.559 3.514 0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.376 1.000 1.833 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.910 0.984 0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.405 2.433 2.512 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.483 1.528 -1.546 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.715 2.962 1.869 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.795 2.043 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 21 7.795 2.691 -1.524 1.00 0.00 H new ATOM 312 N PHE A 22 -0.546 1.971 0.104 1.00 0.00 N ATOM 313 CA PHE A 22 -1.921 1.490 0.041 1.00 0.00 C ATOM 314 C PHE A 22 -2.070 0.455 -1.052 1.00 0.00 C ATOM 315 O PHE A 22 -1.414 0.532 -2.086 1.00 0.00 O ATOM 316 CB PHE A 22 -2.903 2.623 -0.208 1.00 0.00 C ATOM 317 CG PHE A 22 -2.559 3.474 -1.399 1.00 0.00 C ATOM 318 CD1 PHE A 22 -2.747 2.991 -2.680 1.00 0.00 C ATOM 319 CD2 PHE A 22 -2.060 4.753 -1.238 1.00 0.00 C ATOM 320 CE1 PHE A 22 -2.444 3.769 -3.780 1.00 0.00 C ATOM 321 CE2 PHE A 22 -1.755 5.534 -2.332 1.00 0.00 C ATOM 322 CZ PHE A 22 -1.948 5.043 -3.605 1.00 0.00 C ATOM 0 H PHE A 22 -0.059 1.970 -0.792 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.149 1.041 1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.899 2.204 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.946 3.256 0.679 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.135 1.993 -2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.907 5.145 -0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.595 3.380 -4.776 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.365 6.531 -2.191 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.711 5.655 -4.463 1.00 0.00 H new ATOM 332 N TYR A 23 -2.943 -0.507 -0.820 1.00 0.00 N ATOM 333 CA TYR A 23 -3.180 -1.567 -1.797 1.00 0.00 C ATOM 334 C TYR A 23 -4.185 -1.120 -2.852 1.00 0.00 C ATOM 335 O TYR A 23 -5.249 -0.592 -2.530 1.00 0.00 O ATOM 336 CB TYR A 23 -3.673 -2.842 -1.114 1.00 0.00 C ATOM 337 CG TYR A 23 -4.066 -3.927 -2.091 1.00 0.00 C ATOM 338 CD1 TYR A 23 -3.106 -4.750 -2.667 1.00 0.00 C ATOM 339 CD2 TYR A 23 -5.394 -4.120 -2.440 1.00 0.00 C ATOM 340 CE1 TYR A 23 -3.463 -5.738 -3.565 1.00 0.00 C ATOM 341 CE2 TYR A 23 -5.760 -5.107 -3.336 1.00 0.00 C ATOM 342 CZ TYR A 23 -4.790 -5.914 -3.895 1.00 0.00 C ATOM 343 OH TYR A 23 -5.150 -6.897 -4.789 1.00 0.00 O ATOM 0 H TYR A 23 -3.500 -0.581 0.031 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.230 -1.781 -2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.890 -3.220 -0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.530 -2.601 -0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.066 -4.616 -2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.155 -3.489 -2.005 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.706 -6.369 -4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.799 -5.246 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.122 -6.888 -4.911 1.00 0.00 H new ATOM 353 N ASN A 24 -3.840 -1.350 -4.109 1.00 0.00 N ATOM 354 CA ASN A 24 -4.701 -0.982 -5.227 1.00 0.00 C ATOM 355 C ASN A 24 -5.426 -2.210 -5.770 1.00 0.00 C ATOM 356 O ASN A 24 -4.869 -2.970 -6.556 1.00 0.00 O ATOM 357 CB ASN A 24 -3.858 -0.322 -6.326 1.00 0.00 C ATOM 358 CG ASN A 24 -4.669 0.065 -7.542 1.00 0.00 C ATOM 359 OD1 ASN A 24 -5.640 -0.600 -7.895 1.00 0.00 O ATOM 360 ND2 ASN A 24 -4.263 1.143 -8.195 1.00 0.00 N ATOM 0 H ASN A 24 -2.963 -1.793 -4.384 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.453 -0.273 -4.881 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.375 0.567 -5.921 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.065 -1.006 -6.628 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.763 1.453 -9.029 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.451 1.664 -7.864 1.00 0.00 H new ATOM 367 N ALA A 25 -6.675 -2.397 -5.346 1.00 0.00 N ATOM 368 CA ALA A 25 -7.472 -3.540 -5.787 1.00 0.00 C ATOM 369 C ALA A 25 -7.521 -3.630 -7.311 1.00 0.00 C ATOM 370 O ALA A 25 -7.572 -4.722 -7.877 1.00 0.00 O ATOM 371 CB ALA A 25 -8.883 -3.450 -5.217 1.00 0.00 C ATOM 0 H ALA A 25 -7.156 -1.773 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.994 -4.446 -5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.466 -4.307 -5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.836 -3.447 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.357 -2.531 -5.562 1.00 0.00 H new ATOM 377 N LYS A 26 -7.501 -2.475 -7.967 1.00 0.00 N ATOM 378 CA LYS A 26 -7.544 -2.418 -9.427 1.00 0.00 C ATOM 379 C LYS A 26 -6.157 -2.612 -10.049 1.00 0.00 C ATOM 380 O LYS A 26 -6.004 -2.522 -11.266 1.00 0.00 O ATOM 381 CB LYS A 26 -8.133 -1.080 -9.884 1.00 0.00 C ATOM 382 CG LYS A 26 -9.632 -1.128 -10.133 1.00 0.00 C ATOM 383 CD LYS A 26 -10.095 0.052 -10.973 1.00 0.00 C ATOM 384 CE LYS A 26 -11.473 -0.191 -11.571 1.00 0.00 C ATOM 385 NZ LYS A 26 -11.483 0.016 -13.046 1.00 0.00 N ATOM 0 H LYS A 26 -7.455 -1.563 -7.512 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.179 -3.236 -9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.923 -0.323 -9.128 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.631 -0.765 -10.799 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.888 -2.059 -10.639 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.161 -1.127 -9.180 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.119 0.951 -10.357 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.377 0.233 -11.773 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.792 -1.208 -11.345 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.194 0.480 -11.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.440 -0.159 -13.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.203 0.994 -13.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.814 -0.642 -13.493 1.00 0.00 H new ATOM 399 N ALA A 27 -5.145 -2.868 -9.217 1.00 0.00 N ATOM 400 CA ALA A 27 -3.783 -3.058 -9.720 1.00 0.00 C ATOM 401 C ALA A 27 -3.062 -4.225 -9.034 1.00 0.00 C ATOM 402 O ALA A 27 -1.946 -4.577 -9.415 1.00 0.00 O ATOM 403 CB ALA A 27 -2.982 -1.777 -9.557 1.00 0.00 C ATOM 0 H ALA A 27 -5.240 -2.948 -8.205 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.862 -3.308 -10.778 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.971 -1.930 -9.934 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.461 -0.974 -10.118 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.939 -1.507 -8.502 1.00 0.00 H new ATOM 409 N GLY A 28 -3.701 -4.832 -8.036 1.00 0.00 N ATOM 410 CA GLY A 28 -3.114 -5.958 -7.344 1.00 0.00 C ATOM 411 C GLY A 28 -1.879 -5.629 -6.518 1.00 0.00 C ATOM 412 O GLY A 28 -1.370 -6.489 -5.798 1.00 0.00 O ATOM 0 H GLY A 28 -4.622 -4.558 -7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.867 -6.395 -6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.850 -6.720 -8.078 1.00 0.00 H new ATOM 416 N LEU A 29 -1.386 -4.402 -6.615 1.00 0.00 N ATOM 417 CA LEU A 29 -0.198 -4.000 -5.862 1.00 0.00 C ATOM 418 C LEU A 29 -0.455 -2.725 -5.064 1.00 0.00 C ATOM 419 O LEU A 29 -1.493 -2.084 -5.222 1.00 0.00 O ATOM 420 CB LEU A 29 0.984 -3.796 -6.813 1.00 0.00 C ATOM 421 CG LEU A 29 1.833 -5.044 -7.063 1.00 0.00 C ATOM 422 CD1 LEU A 29 1.216 -5.902 -8.157 1.00 0.00 C ATOM 423 CD2 LEU A 29 3.258 -4.655 -7.430 1.00 0.00 C ATOM 0 H LEU A 29 -1.784 -3.670 -7.202 1.00 0.00 H new ATOM 0 HA LEU A 29 0.041 -4.797 -5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.604 -3.435 -7.769 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.626 -3.013 -6.409 1.00 0.00 H new ATOM 0 HG LEU A 29 1.861 -5.629 -6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.835 -6.784 -8.320 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.215 -6.211 -7.856 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.155 -5.326 -9.080 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.847 -5.555 -7.604 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.248 -4.047 -8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.701 -4.084 -6.614 1.00 0.00 H new ATOM 435 N CYS A 30 0.496 -2.361 -4.206 1.00 0.00 N ATOM 436 CA CYS A 30 0.353 -1.161 -3.388 1.00 0.00 C ATOM 437 C CYS A 30 1.060 0.028 -4.026 1.00 0.00 C ATOM 438 O CYS A 30 1.825 -0.123 -4.978 1.00 0.00 O ATOM 439 CB CYS A 30 0.903 -1.375 -1.975 1.00 0.00 C ATOM 440 SG CYS A 30 0.802 -3.091 -1.364 1.00 0.00 S ATOM 0 H CYS A 30 1.365 -2.875 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.714 -0.951 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.946 -1.058 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.360 -0.727 -1.287 1.00 0.00 H new ATOM 445 N GLN A 31 0.790 1.213 -3.489 1.00 0.00 N ATOM 446 CA GLN A 31 1.390 2.439 -4.001 1.00 0.00 C ATOM 447 C GLN A 31 1.616 3.465 -2.891 1.00 0.00 C ATOM 448 O GLN A 31 0.902 3.483 -1.887 1.00 0.00 O ATOM 449 CB GLN A 31 0.501 3.043 -5.090 1.00 0.00 C ATOM 450 CG GLN A 31 1.277 3.721 -6.205 1.00 0.00 C ATOM 451 CD GLN A 31 0.369 4.360 -7.239 1.00 0.00 C ATOM 452 OE1 GLN A 31 0.195 3.836 -8.341 1.00 0.00 O ATOM 453 NE2 GLN A 31 -0.218 5.499 -6.889 1.00 0.00 N ATOM 0 H GLN A 31 0.159 1.350 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 31 2.362 2.180 -4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.120 2.256 -5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.173 3.769 -4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.929 4.483 -5.778 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.920 2.989 -6.693 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.047 5.899 -5.966 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.840 5.974 -7.543 1.00 0.00 H new ATOM 462 N THR A 32 2.610 4.325 -3.090 1.00 0.00 N ATOM 463 CA THR A 32 2.939 5.372 -2.139 1.00 0.00 C ATOM 464 C THR A 32 1.957 6.534 -2.214 1.00 0.00 C ATOM 465 O THR A 32 1.650 7.032 -3.297 1.00 0.00 O ATOM 466 CB THR A 32 4.346 5.886 -2.422 1.00 0.00 C ATOM 467 OG1 THR A 32 4.929 5.193 -3.513 1.00 0.00 O ATOM 468 CG2 THR A 32 5.270 5.740 -1.249 1.00 0.00 C ATOM 0 H THR A 32 3.208 4.313 -3.916 1.00 0.00 H new ATOM 0 HA THR A 32 2.881 4.945 -1.138 1.00 0.00 H new ATOM 0 HB THR A 32 4.227 6.945 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.830 5.541 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.256 6.123 -1.512 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.876 6.303 -0.403 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.351 4.687 -0.978 1.00 0.00 H new ATOM 476 N PHE A 33 1.506 7.000 -1.051 1.00 0.00 N ATOM 477 CA PHE A 33 0.594 8.136 -0.998 1.00 0.00 C ATOM 478 C PHE A 33 1.270 9.359 -1.609 1.00 0.00 C ATOM 479 O PHE A 33 2.479 9.349 -1.842 1.00 0.00 O ATOM 480 CB PHE A 33 0.179 8.431 0.445 1.00 0.00 C ATOM 481 CG PHE A 33 -0.812 7.448 1.002 1.00 0.00 C ATOM 482 CD1 PHE A 33 -2.172 7.608 0.780 1.00 0.00 C ATOM 483 CD2 PHE A 33 -0.385 6.362 1.748 1.00 0.00 C ATOM 484 CE1 PHE A 33 -3.083 6.704 1.292 1.00 0.00 C ATOM 485 CE2 PHE A 33 -1.290 5.456 2.263 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.642 5.627 2.035 1.00 0.00 C ATOM 0 H PHE A 33 1.755 6.611 -0.142 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.303 7.894 -1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.068 8.434 1.076 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.250 9.432 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.523 8.449 0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.670 6.222 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -4.139 6.840 1.111 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -0.942 4.614 2.843 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.352 4.920 2.437 1.00 0.00 H new ATOM 496 N ALA A 34 0.499 10.400 -1.890 1.00 0.00 N ATOM 497 CA ALA A 34 1.063 11.598 -2.491 1.00 0.00 C ATOM 498 C ALA A 34 0.070 12.767 -2.471 1.00 0.00 C ATOM 499 O ALA A 34 -0.788 12.845 -1.592 1.00 0.00 O ATOM 500 CB ALA A 34 1.528 11.277 -3.905 1.00 0.00 C ATOM 0 H ALA A 34 -0.505 10.439 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 34 1.921 11.919 -1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.952 12.172 -4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.286 10.494 -3.870 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.680 10.935 -4.498 1.00 0.00 H new ATOM 506 N TYR A 35 0.206 13.682 -3.437 1.00 0.00 N ATOM 507 CA TYR A 35 -0.654 14.867 -3.528 1.00 0.00 C ATOM 508 C TYR A 35 -2.116 14.567 -3.190 1.00 0.00 C ATOM 509 O TYR A 35 -2.767 13.753 -3.845 1.00 0.00 O ATOM 510 CB TYR A 35 -0.571 15.475 -4.930 1.00 0.00 C ATOM 511 CG TYR A 35 -1.221 16.835 -5.026 1.00 0.00 C ATOM 512 CD1 TYR A 35 -2.602 16.969 -4.989 1.00 0.00 C ATOM 513 CD2 TYR A 35 -0.452 17.987 -5.137 1.00 0.00 C ATOM 514 CE1 TYR A 35 -3.201 18.213 -5.064 1.00 0.00 C ATOM 515 CE2 TYR A 35 -1.044 19.235 -5.211 1.00 0.00 C ATOM 516 CZ TYR A 35 -2.418 19.342 -5.174 1.00 0.00 C ATOM 517 OH TYR A 35 -3.010 20.581 -5.246 1.00 0.00 O ATOM 0 H TYR A 35 0.910 13.623 -4.173 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.286 15.577 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.476 15.558 -5.222 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.048 14.800 -5.641 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -3.219 16.087 -4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.625 17.907 -5.166 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.277 18.300 -5.037 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.433 20.121 -5.297 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.318 21.271 -5.319 1.00 0.00 H new ATOM 527 N GLY A 36 -2.627 15.270 -2.180 1.00 0.00 N ATOM 528 CA GLY A 36 -3.998 15.135 -1.766 1.00 0.00 C ATOM 529 C GLY A 36 -4.449 13.717 -1.442 1.00 0.00 C ATOM 530 O GLY A 36 -5.588 13.521 -1.022 1.00 0.00 O ATOM 0 H GLY A 36 -2.092 15.945 -1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.156 15.758 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.638 15.530 -2.555 1.00 0.00 H new ATOM 534 N ALA A 37 -3.578 12.730 -1.621 1.00 0.00 N ATOM 535 CA ALA A 37 -3.940 11.349 -1.327 1.00 0.00 C ATOM 536 C ALA A 37 -4.148 11.149 0.168 1.00 0.00 C ATOM 537 O ALA A 37 -3.189 11.131 0.942 1.00 0.00 O ATOM 538 CB ALA A 37 -2.884 10.395 -1.859 1.00 0.00 C ATOM 0 H ALA A 37 -2.626 12.858 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.882 11.129 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.172 9.369 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.796 10.515 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.925 10.616 -1.390 1.00 0.00 H new ATOM 544 N CYS A 38 -5.406 11.004 0.568 1.00 0.00 N ATOM 545 CA CYS A 38 -5.747 10.815 1.972 1.00 0.00 C ATOM 546 C CYS A 38 -5.596 9.357 2.391 1.00 0.00 C ATOM 547 O CYS A 38 -5.860 8.442 1.611 1.00 0.00 O ATOM 548 CB CYS A 38 -7.177 11.284 2.237 1.00 0.00 C ATOM 549 SG CYS A 38 -7.471 13.032 1.821 1.00 0.00 S ATOM 0 H CYS A 38 -6.208 11.014 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.054 11.413 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.865 10.664 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.411 11.127 3.290 1.00 0.00 H new ATOM 554 N ALA A 39 -5.175 9.154 3.634 1.00 0.00 N ATOM 555 CA ALA A 39 -4.991 7.812 4.172 1.00 0.00 C ATOM 556 C ALA A 39 -6.330 7.123 4.406 1.00 0.00 C ATOM 557 O ALA A 39 -7.280 7.738 4.889 1.00 0.00 O ATOM 558 CB ALA A 39 -4.192 7.868 5.467 1.00 0.00 C ATOM 0 H ALA A 39 -4.954 9.904 4.289 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.436 7.228 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.062 6.859 5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.215 8.311 5.273 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.726 8.474 6.198 1.00 0.00 H new ATOM 564 N ALA A 40 -6.397 5.840 4.066 1.00 0.00 N ATOM 565 CA ALA A 40 -7.619 5.066 4.245 1.00 0.00 C ATOM 566 C ALA A 40 -7.672 4.453 5.640 1.00 0.00 C ATOM 567 O ALA A 40 -6.661 4.388 6.339 1.00 0.00 O ATOM 568 CB ALA A 40 -7.715 3.980 3.184 1.00 0.00 C ATOM 0 H ALA A 40 -5.620 5.315 3.665 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.470 5.738 4.136 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.632 3.409 3.329 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.725 4.438 2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.856 3.314 3.267 1.00 0.00 H new ATOM 574 N LYS A 41 -8.856 4.001 6.040 1.00 0.00 N ATOM 575 CA LYS A 41 -9.032 3.391 7.353 1.00 0.00 C ATOM 576 C LYS A 41 -8.165 2.143 7.487 1.00 0.00 C ATOM 577 O LYS A 41 -7.169 2.140 8.210 1.00 0.00 O ATOM 578 CB LYS A 41 -10.505 3.040 7.586 1.00 0.00 C ATOM 579 CG LYS A 41 -11.195 3.952 8.587 1.00 0.00 C ATOM 580 CD LYS A 41 -12.709 3.836 8.502 1.00 0.00 C ATOM 581 CE LYS A 41 -13.364 5.191 8.283 1.00 0.00 C ATOM 582 NZ LYS A 41 -13.338 6.026 9.515 1.00 0.00 N ATOM 0 H LYS A 41 -9.705 4.045 5.476 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.720 4.111 8.109 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.037 3.089 6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.574 2.010 7.937 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -10.867 3.700 9.595 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.898 4.985 8.404 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -12.978 3.165 7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.092 3.390 9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -12.851 5.716 7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.396 5.048 7.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -13.794 6.941 9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.850 5.537 10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.352 6.185 9.806 1.00 0.00 H new ATOM 596 N ARG A 42 -8.551 1.082 6.783 1.00 0.00 N ATOM 597 CA ARG A 42 -7.812 -0.172 6.822 1.00 0.00 C ATOM 598 C ARG A 42 -6.675 -0.170 5.806 1.00 0.00 C ATOM 599 O ARG A 42 -5.601 -0.713 6.063 1.00 0.00 O ATOM 600 CB ARG A 42 -8.747 -1.351 6.544 1.00 0.00 C ATOM 601 CG ARG A 42 -9.940 -1.416 7.485 1.00 0.00 C ATOM 602 CD ARG A 42 -9.713 -2.425 8.599 1.00 0.00 C ATOM 603 NE ARG A 42 -8.670 -1.991 9.525 1.00 0.00 N ATOM 604 CZ ARG A 42 -8.092 -2.791 10.418 1.00 0.00 C ATOM 605 NH1 ARG A 42 -8.452 -4.065 10.510 1.00 0.00 N ATOM 606 NH2 ARG A 42 -7.151 -2.316 11.221 1.00 0.00 N ATOM 0 H ARG A 42 -9.373 1.068 6.179 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.387 -0.277 7.820 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.108 -1.284 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.181 -2.279 6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.120 -0.431 7.915 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -10.834 -1.687 6.923 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -10.643 -2.577 9.146 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.437 -3.387 8.167 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.367 -1.018 9.485 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.175 -4.436 9.894 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.005 -4.673 11.196 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.870 -1.338 11.155 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.708 -2.929 11.906 1.00 0.00 H new ATOM 620 N ASN A 43 -6.935 0.403 4.636 1.00 0.00 N ATOM 621 CA ASN A 43 -5.956 0.441 3.569 1.00 0.00 C ATOM 622 C ASN A 43 -4.886 1.487 3.869 1.00 0.00 C ATOM 623 O ASN A 43 -4.819 2.535 3.225 1.00 0.00 O ATOM 624 CB ASN A 43 -6.663 0.784 2.261 1.00 0.00 C ATOM 625 CG ASN A 43 -6.277 -0.161 1.162 1.00 0.00 C ATOM 626 OD1 ASN A 43 -5.556 0.181 0.224 1.00 0.00 O ATOM 627 ND2 ASN A 43 -6.781 -1.375 1.296 1.00 0.00 N ATOM 0 H ASN A 43 -7.823 0.849 4.407 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.473 -0.533 3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.742 0.749 2.410 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.414 1.804 1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.579 -2.091 0.598 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.372 -1.596 2.097 1.00 0.00 H new ATOM 634 N ASN A 44 -4.059 1.197 4.865 1.00 0.00 N ATOM 635 CA ASN A 44 -2.995 2.110 5.268 1.00 0.00 C ATOM 636 C ASN A 44 -1.862 1.362 5.967 1.00 0.00 C ATOM 637 O ASN A 44 -1.901 1.158 7.180 1.00 0.00 O ATOM 638 CB ASN A 44 -3.555 3.190 6.195 1.00 0.00 C ATOM 639 CG ASN A 44 -2.486 4.144 6.695 1.00 0.00 C ATOM 640 OD1 ASN A 44 -1.894 4.893 5.919 1.00 0.00 O ATOM 641 ND2 ASN A 44 -2.230 4.116 7.998 1.00 0.00 N ATOM 0 H ASN A 44 -4.104 0.336 5.410 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.592 2.577 4.370 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.322 3.755 5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.040 2.715 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.518 4.732 8.391 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.745 3.479 8.605 1.00 0.00 H new ATOM 648 N PHE A 45 -0.855 0.955 5.199 1.00 0.00 N ATOM 649 CA PHE A 45 0.280 0.233 5.751 1.00 0.00 C ATOM 650 C PHE A 45 1.513 1.132 5.811 1.00 0.00 C ATOM 651 O PHE A 45 1.815 1.854 4.860 1.00 0.00 O ATOM 652 CB PHE A 45 0.547 -1.007 4.904 1.00 0.00 C ATOM 653 CG PHE A 45 -0.649 -1.911 4.818 1.00 0.00 C ATOM 654 CD1 PHE A 45 -0.857 -2.903 5.765 1.00 0.00 C ATOM 655 CD2 PHE A 45 -1.579 -1.757 3.800 1.00 0.00 C ATOM 656 CE1 PHE A 45 -1.967 -3.724 5.698 1.00 0.00 C ATOM 657 CE2 PHE A 45 -2.693 -2.574 3.728 1.00 0.00 C ATOM 658 CZ PHE A 45 -2.888 -3.561 4.678 1.00 0.00 C ATOM 0 H PHE A 45 -0.805 1.114 4.193 1.00 0.00 H new ATOM 0 HA PHE A 45 0.050 -0.077 6.770 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.841 -0.701 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.386 -1.559 5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.143 -3.035 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.431 -0.990 3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.116 -4.493 6.442 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.410 -2.442 2.931 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.756 -4.202 4.624 1.00 0.00 H new ATOM 668 N LYS A 46 2.207 1.098 6.944 1.00 0.00 N ATOM 669 CA LYS A 46 3.395 1.920 7.147 1.00 0.00 C ATOM 670 C LYS A 46 4.501 1.586 6.146 1.00 0.00 C ATOM 671 O LYS A 46 5.465 2.339 6.008 1.00 0.00 O ATOM 672 CB LYS A 46 3.917 1.745 8.576 1.00 0.00 C ATOM 673 CG LYS A 46 3.602 2.923 9.487 1.00 0.00 C ATOM 674 CD LYS A 46 3.244 2.464 10.892 1.00 0.00 C ATOM 675 CE LYS A 46 1.747 2.541 11.140 1.00 0.00 C ATOM 676 NZ LYS A 46 1.026 1.376 10.557 1.00 0.00 N ATOM 0 H LYS A 46 1.966 0.507 7.739 1.00 0.00 H new ATOM 0 HA LYS A 46 3.105 2.958 6.986 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.485 0.840 9.004 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.997 1.599 8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.462 3.591 9.530 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.774 3.496 9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.586 1.439 11.039 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.767 3.082 11.622 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.559 2.584 12.213 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.355 3.463 10.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.008 1.467 10.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.184 1.349 9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.382 0.498 10.986 1.00 0.00 H new ATOM 690 N SER A 47 4.367 0.461 5.451 1.00 0.00 N ATOM 691 CA SER A 47 5.370 0.052 4.477 1.00 0.00 C ATOM 692 C SER A 47 4.769 -0.869 3.426 1.00 0.00 C ATOM 693 O SER A 47 3.827 -1.611 3.703 1.00 0.00 O ATOM 694 CB SER A 47 6.530 -0.660 5.173 1.00 0.00 C ATOM 695 OG SER A 47 6.183 -1.032 6.496 1.00 0.00 O ATOM 0 H SER A 47 3.579 -0.179 5.544 1.00 0.00 H new ATOM 0 HA SER A 47 5.740 0.951 3.984 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.809 -1.547 4.604 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.402 -0.006 5.193 1.00 0.00 H new ATOM 0 HG SER A 47 6.042 -2.001 6.537 1.00 0.00 H new ATOM 701 N ALA A 48 5.334 -0.833 2.223 1.00 0.00 N ATOM 702 CA ALA A 48 4.854 -1.685 1.147 1.00 0.00 C ATOM 703 C ALA A 48 4.947 -3.138 1.569 1.00 0.00 C ATOM 704 O ALA A 48 4.050 -3.934 1.297 1.00 0.00 O ATOM 705 CB ALA A 48 5.639 -1.442 -0.134 1.00 0.00 C ATOM 0 H ALA A 48 6.117 -0.229 1.973 1.00 0.00 H new ATOM 0 HA ALA A 48 3.811 -1.440 0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.259 -2.092 -0.922 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.527 -0.401 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.693 -1.659 0.039 1.00 0.00 H new ATOM 711 N GLU A 49 6.025 -3.469 2.271 1.00 0.00 N ATOM 712 CA GLU A 49 6.206 -4.818 2.771 1.00 0.00 C ATOM 713 C GLU A 49 5.049 -5.139 3.701 1.00 0.00 C ATOM 714 O GLU A 49 4.526 -6.253 3.710 1.00 0.00 O ATOM 715 CB GLU A 49 7.542 -4.949 3.507 1.00 0.00 C ATOM 716 CG GLU A 49 8.364 -6.150 3.069 1.00 0.00 C ATOM 717 CD GLU A 49 9.367 -6.584 4.120 1.00 0.00 C ATOM 718 OE1 GLU A 49 8.986 -6.665 5.306 1.00 0.00 O ATOM 719 OE2 GLU A 49 10.534 -6.840 3.756 1.00 0.00 O ATOM 0 H GLU A 49 6.780 -2.823 2.503 1.00 0.00 H new ATOM 0 HA GLU A 49 6.222 -5.522 1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 49 8.126 -4.042 3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.352 -5.021 4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.695 -6.981 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.892 -5.908 2.147 1.00 0.00 H new ATOM 726 N ASP A 50 4.641 -4.129 4.467 1.00 0.00 N ATOM 727 CA ASP A 50 3.525 -4.268 5.388 1.00 0.00 C ATOM 728 C ASP A 50 2.221 -4.462 4.615 1.00 0.00 C ATOM 729 O ASP A 50 1.401 -5.307 4.974 1.00 0.00 O ATOM 730 CB ASP A 50 3.429 -3.045 6.303 1.00 0.00 C ATOM 731 CG ASP A 50 3.907 -3.340 7.712 1.00 0.00 C ATOM 732 OD1 ASP A 50 3.199 -4.069 8.438 1.00 0.00 O ATOM 733 OD2 ASP A 50 4.989 -2.843 8.089 1.00 0.00 O ATOM 0 H ASP A 50 5.071 -3.204 4.465 1.00 0.00 H new ATOM 0 HA ASP A 50 3.695 -5.148 6.009 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.022 -2.233 5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.396 -2.700 6.337 1.00 0.00 H new ATOM 738 N CYS A 51 2.035 -3.683 3.542 1.00 0.00 N ATOM 739 CA CYS A 51 0.831 -3.792 2.725 1.00 0.00 C ATOM 740 C CYS A 51 0.771 -5.168 2.075 1.00 0.00 C ATOM 741 O CYS A 51 -0.160 -5.939 2.302 1.00 0.00 O ATOM 742 CB CYS A 51 0.828 -2.693 1.652 1.00 0.00 C ATOM 743 SG CYS A 51 -0.364 -2.951 0.295 1.00 0.00 S ATOM 0 H CYS A 51 2.700 -2.977 3.225 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.047 -3.665 3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.611 -1.738 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.829 -2.616 1.228 1.00 0.00 H new ATOM 748 N LEU A 52 1.787 -5.471 1.282 1.00 0.00 N ATOM 749 CA LEU A 52 1.875 -6.752 0.595 1.00 0.00 C ATOM 750 C LEU A 52 1.719 -7.918 1.567 1.00 0.00 C ATOM 751 O LEU A 52 1.033 -8.893 1.271 1.00 0.00 O ATOM 752 CB LEU A 52 3.218 -6.854 -0.126 1.00 0.00 C ATOM 753 CG LEU A 52 3.327 -6.027 -1.407 1.00 0.00 C ATOM 754 CD1 LEU A 52 4.646 -6.306 -2.107 1.00 0.00 C ATOM 755 CD2 LEU A 52 2.156 -6.320 -2.335 1.00 0.00 C ATOM 0 H LEU A 52 2.568 -4.842 1.097 1.00 0.00 H new ATOM 0 HA LEU A 52 1.061 -6.807 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.006 -6.541 0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.404 -7.900 -0.370 1.00 0.00 H new ATOM 0 HG LEU A 52 3.295 -4.971 -1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.708 -5.710 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.472 -6.045 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.706 -7.364 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.251 -5.722 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.155 -7.378 -2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.222 -6.070 -1.832 1.00 0.00 H new ATOM 767 N ARG A 53 2.356 -7.814 2.727 1.00 0.00 N ATOM 768 CA ARG A 53 2.283 -8.872 3.730 1.00 0.00 C ATOM 769 C ARG A 53 0.842 -9.126 4.159 1.00 0.00 C ATOM 770 O ARG A 53 0.372 -10.264 4.149 1.00 0.00 O ATOM 771 CB ARG A 53 3.128 -8.505 4.952 1.00 0.00 C ATOM 772 CG ARG A 53 4.554 -9.024 4.886 1.00 0.00 C ATOM 773 CD ARG A 53 4.643 -10.467 5.352 1.00 0.00 C ATOM 774 NE ARG A 53 5.772 -11.170 4.749 1.00 0.00 N ATOM 775 CZ ARG A 53 5.834 -12.492 4.608 1.00 0.00 C ATOM 776 NH1 ARG A 53 4.839 -13.262 5.031 1.00 0.00 N ATOM 777 NH2 ARG A 53 6.899 -13.048 4.043 1.00 0.00 N ATOM 0 H ARG A 53 2.926 -7.013 2.997 1.00 0.00 H new ATOM 0 HA ARG A 53 2.675 -9.785 3.281 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.150 -7.420 5.055 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.648 -8.901 5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.923 -8.947 3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 53 5.198 -8.400 5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 53 4.739 -10.492 6.437 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.718 -10.986 5.102 1.00 0.00 H new ATOM 0 HE ARG A 53 6.560 -10.615 4.416 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.019 -12.841 5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.894 -14.274 4.919 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.668 -12.462 3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.948 -14.061 3.934 1.00 0.00 H new ATOM 791 N THR A 54 0.148 -8.062 4.538 1.00 0.00 N ATOM 792 CA THR A 54 -1.237 -8.165 4.981 1.00 0.00 C ATOM 793 C THR A 54 -2.195 -8.264 3.799 1.00 0.00 C ATOM 794 O THR A 54 -2.951 -9.228 3.674 1.00 0.00 O ATOM 795 CB THR A 54 -1.600 -6.951 5.833 1.00 0.00 C ATOM 796 OG1 THR A 54 -0.505 -6.561 6.644 1.00 0.00 O ATOM 797 CG2 THR A 54 -2.785 -7.190 6.745 1.00 0.00 C ATOM 0 H THR A 54 0.523 -7.113 4.548 1.00 0.00 H new ATOM 0 HA THR A 54 -1.332 -9.075 5.573 1.00 0.00 H new ATOM 0 HB THR A 54 -1.863 -6.168 5.121 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.114 -6.013 6.117 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.988 -6.287 7.321 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.660 -7.443 6.146 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.561 -8.012 7.425 1.00 0.00 H new ATOM 805 N CYS A 55 -2.176 -7.240 2.955 1.00 0.00 N ATOM 806 CA CYS A 55 -3.051 -7.180 1.794 1.00 0.00 C ATOM 807 C CYS A 55 -2.664 -8.208 0.738 1.00 0.00 C ATOM 808 O CYS A 55 -3.520 -8.918 0.210 1.00 0.00 O ATOM 809 CB CYS A 55 -3.027 -5.778 1.183 1.00 0.00 C ATOM 810 SG CYS A 55 -4.684 -5.089 0.878 1.00 0.00 S ATOM 0 H CYS A 55 -1.558 -6.434 3.056 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.060 -7.412 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.481 -5.110 1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -2.477 -5.810 0.243 1.00 0.00 H new ATOM 815 N GLY A 56 -1.375 -8.272 0.417 1.00 0.00 N ATOM 816 CA GLY A 56 -0.903 -9.210 -0.590 1.00 0.00 C ATOM 817 C GLY A 56 -1.772 -9.215 -1.835 1.00 0.00 C ATOM 818 O GLY A 56 -2.618 -8.337 -2.011 1.00 0.00 O ATOM 0 H GLY A 56 -0.648 -7.692 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 56 0.120 -8.956 -0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -0.879 -10.213 -0.164 1.00 0.00 H new