USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 HIS : no HE2:sc= -1.4 X(o=-1.4,f=-1.3) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= -0.0321 USER MOD Single : A 5 THR OG1 : rot 91:sc= 0.851 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2 X(o=-2,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 87:sc= 0.687 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.025) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -44:sc= 1.01 USER MOD Single : A 36 SER OG : rot -149:sc= 0.205 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.821 8.346 0.782 1.00 0.00 N ATOM 43 CA CYS A 4 10.766 7.908 -0.124 1.00 0.00 C ATOM 44 C CYS A 4 10.839 6.403 -0.358 1.00 0.00 C ATOM 45 O CYS A 4 11.843 5.890 -0.854 1.00 0.00 O ATOM 46 CB CYS A 4 10.870 8.648 -1.458 1.00 0.00 C ATOM 47 SG CYS A 4 10.291 10.375 -1.398 1.00 0.00 S ATOM 0 HA CYS A 4 9.806 8.140 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.909 8.636 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.291 8.108 -2.207 1.00 0.00 H new ATOM 52 N THR A 5 9.770 5.700 0.002 1.00 0.00 N ATOM 53 CA THR A 5 9.713 4.253 -0.169 1.00 0.00 C ATOM 54 C THR A 5 8.957 3.886 -1.441 1.00 0.00 C ATOM 55 O THR A 5 8.061 4.611 -1.874 1.00 0.00 O ATOM 56 CB THR A 5 9.045 3.602 1.043 1.00 0.00 C ATOM 57 OG1 THR A 5 8.115 4.488 1.640 1.00 0.00 O ATOM 58 CG2 THR A 5 10.028 3.179 2.113 1.00 0.00 C ATOM 0 H THR A 5 8.931 6.109 0.414 1.00 0.00 H new ATOM 0 HA THR A 5 10.734 3.881 -0.255 1.00 0.00 H new ATOM 0 HB THR A 5 8.549 2.712 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.231 4.352 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.488 2.725 2.944 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.729 2.456 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.575 4.052 2.470 1.00 0.00 H new ATOM 66 N THR A 6 9.324 2.756 -2.036 1.00 0.00 N ATOM 67 CA THR A 6 8.679 2.293 -3.260 1.00 0.00 C ATOM 68 C THR A 6 7.710 1.152 -2.967 1.00 0.00 C ATOM 69 O THR A 6 7.890 0.403 -2.007 1.00 0.00 O ATOM 70 CB THR A 6 9.730 1.836 -4.273 1.00 0.00 C ATOM 71 OG1 THR A 6 10.517 0.786 -3.740 1.00 0.00 O ATOM 72 CG2 THR A 6 10.670 2.943 -4.700 1.00 0.00 C ATOM 0 H THR A 6 10.064 2.144 -1.691 1.00 0.00 H new ATOM 0 HA THR A 6 8.115 3.126 -3.681 1.00 0.00 H new ATOM 0 HB THR A 6 9.166 1.503 -5.144 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.182 0.506 -4.403 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.390 2.552 -5.419 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.098 3.748 -5.161 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.200 3.327 -3.828 1.00 0.00 H new ATOM 80 N GLY A 7 6.682 1.027 -3.800 1.00 0.00 N ATOM 81 CA GLY A 7 5.700 -0.025 -3.612 1.00 0.00 C ATOM 82 C GLY A 7 4.320 0.373 -4.102 1.00 0.00 C ATOM 83 O GLY A 7 4.067 1.551 -4.358 1.00 0.00 O ATOM 0 H GLY A 7 6.511 1.635 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.026 -0.920 -4.142 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.646 -0.282 -2.554 1.00 0.00 H new ATOM 87 N PRO A 8 3.399 -0.595 -4.243 1.00 0.00 N ATOM 88 CA PRO A 8 2.033 -0.327 -4.709 1.00 0.00 C ATOM 89 C PRO A 8 1.320 0.721 -3.860 1.00 0.00 C ATOM 90 O PRO A 8 0.359 1.346 -4.308 1.00 0.00 O ATOM 91 CB PRO A 8 1.334 -1.684 -4.577 1.00 0.00 C ATOM 92 CG PRO A 8 2.435 -2.687 -4.612 1.00 0.00 C ATOM 93 CD PRO A 8 3.616 -2.025 -3.961 1.00 0.00 C ATOM 0 HA PRO A 8 2.026 0.075 -5.722 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.770 -1.749 -3.647 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.627 -1.845 -5.391 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.153 -3.595 -4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.666 -2.978 -5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.649 -2.224 -2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.558 -2.380 -4.380 1.00 0.00 H new ATOM 101 N CYS A 9 1.794 0.908 -2.631 1.00 0.00 N ATOM 102 CA CYS A 9 1.195 1.880 -1.722 1.00 0.00 C ATOM 103 C CYS A 9 1.954 3.203 -1.754 1.00 0.00 C ATOM 104 O CYS A 9 2.094 3.874 -0.731 1.00 0.00 O ATOM 105 CB CYS A 9 1.171 1.327 -0.296 1.00 0.00 C ATOM 106 SG CYS A 9 -0.309 1.794 0.657 1.00 0.00 S ATOM 0 H CYS A 9 2.589 0.401 -2.243 1.00 0.00 H new ATOM 0 HA CYS A 9 0.173 2.064 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.235 0.240 -0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.057 1.678 0.233 1.00 0.00 H new ATOM 111 N CYS A 10 2.440 3.574 -2.934 1.00 0.00 N ATOM 112 CA CYS A 10 3.183 4.818 -3.099 1.00 0.00 C ATOM 113 C CYS A 10 3.588 5.019 -4.556 1.00 0.00 C ATOM 114 O CYS A 10 4.256 4.171 -5.147 1.00 0.00 O ATOM 115 CB CYS A 10 4.426 4.821 -2.207 1.00 0.00 C ATOM 116 SG CYS A 10 5.369 3.262 -2.239 1.00 0.00 S ATOM 0 H CYS A 10 2.333 3.031 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 10 2.533 5.641 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.081 5.635 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.123 5.029 -1.181 1.00 0.00 H new ATOM 121 N ARG A 11 3.176 6.145 -5.130 1.00 0.00 N ATOM 122 CA ARG A 11 3.494 6.455 -6.518 1.00 0.00 C ATOM 123 C ARG A 11 5.006 6.508 -6.733 1.00 0.00 C ATOM 124 O ARG A 11 5.604 5.552 -7.226 1.00 0.00 O ATOM 125 CB ARG A 11 2.852 7.785 -6.926 1.00 0.00 C ATOM 126 CG ARG A 11 3.196 8.222 -8.341 1.00 0.00 C ATOM 127 CD ARG A 11 2.478 7.371 -9.376 1.00 0.00 C ATOM 128 NE ARG A 11 2.046 8.158 -10.528 1.00 0.00 N ATOM 129 CZ ARG A 11 1.131 9.123 -10.466 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.550 9.423 -9.310 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.796 9.791 -11.561 1.00 0.00 N ATOM 0 H ARG A 11 2.621 6.857 -4.655 1.00 0.00 H new ATOM 0 HA ARG A 11 3.089 5.661 -7.146 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.769 7.698 -6.835 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.169 8.560 -6.229 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.923 9.269 -8.476 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.273 8.151 -8.493 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.140 6.572 -9.711 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.611 6.896 -8.916 1.00 0.00 H new ATOM 0 HE ARG A 11 2.470 7.956 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.804 8.913 -8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.150 10.163 -9.268 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.239 9.566 -12.452 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.095 10.530 -11.513 1.00 0.00 H new ATOM 145 N GLN A 12 5.618 7.629 -6.363 1.00 0.00 N ATOM 146 CA GLN A 12 7.059 7.799 -6.520 1.00 0.00 C ATOM 147 C GLN A 12 7.688 8.439 -5.282 1.00 0.00 C ATOM 148 O GLN A 12 8.869 8.786 -5.289 1.00 0.00 O ATOM 149 CB GLN A 12 7.356 8.657 -7.750 1.00 0.00 C ATOM 150 CG GLN A 12 8.688 8.339 -8.408 1.00 0.00 C ATOM 151 CD GLN A 12 9.831 9.155 -7.836 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.906 10.367 -8.040 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.727 8.493 -7.114 1.00 0.00 N ATOM 0 H GLN A 12 5.140 8.432 -5.953 1.00 0.00 H new ATOM 0 HA GLN A 12 7.497 6.809 -6.649 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.558 8.519 -8.480 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.345 9.708 -7.461 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.906 7.278 -8.284 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.614 8.526 -9.479 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.625 7.488 -6.971 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.517 8.989 -6.702 1.00 0.00 H new ATOM 162 N CYS A 13 6.900 8.593 -4.221 1.00 0.00 N ATOM 163 CA CYS A 13 7.392 9.192 -2.985 1.00 0.00 C ATOM 164 C CYS A 13 6.300 9.215 -1.920 1.00 0.00 C ATOM 165 O CYS A 13 6.528 8.827 -0.774 1.00 0.00 O ATOM 166 CB CYS A 13 7.897 10.613 -3.247 1.00 0.00 C ATOM 167 SG CYS A 13 9.713 10.758 -3.305 1.00 0.00 S ATOM 0 H CYS A 13 5.920 8.312 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 13 8.219 8.583 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.485 10.965 -4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.515 11.272 -2.468 1.00 0.00 H new ATOM 172 N LYS A 14 5.113 9.672 -2.306 1.00 0.00 N ATOM 173 CA LYS A 14 3.986 9.747 -1.385 1.00 0.00 C ATOM 174 C LYS A 14 3.426 8.358 -1.095 1.00 0.00 C ATOM 175 O LYS A 14 3.606 7.428 -1.881 1.00 0.00 O ATOM 176 CB LYS A 14 2.887 10.641 -1.963 1.00 0.00 C ATOM 177 CG LYS A 14 2.358 10.165 -3.306 1.00 0.00 C ATOM 178 CD LYS A 14 1.109 10.928 -3.714 1.00 0.00 C ATOM 179 CE LYS A 14 -0.104 10.480 -2.915 1.00 0.00 C ATOM 180 NZ LYS A 14 -1.170 11.519 -2.893 1.00 0.00 N ATOM 0 H LYS A 14 4.907 9.996 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 14 4.342 10.178 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.061 10.691 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.275 11.654 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.128 10.291 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.134 9.100 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.269 11.996 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.921 10.778 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.502 9.561 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.199 10.249 -1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.979 11.174 -2.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.798 12.388 -2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.478 11.721 -3.866 1.00 0.00 H new ATOM 194 N LEU A 15 2.746 8.225 0.040 1.00 0.00 N ATOM 195 CA LEU A 15 2.159 6.951 0.435 1.00 0.00 C ATOM 196 C LEU A 15 0.645 7.072 0.579 1.00 0.00 C ATOM 197 O LEU A 15 0.141 8.040 1.149 1.00 0.00 O ATOM 198 CB LEU A 15 2.772 6.470 1.752 1.00 0.00 C ATOM 199 CG LEU A 15 3.018 4.963 1.840 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.014 4.648 2.946 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.709 4.223 2.073 1.00 0.00 C ATOM 0 H LEU A 15 2.588 8.985 0.702 1.00 0.00 H new ATOM 0 HA LEU A 15 2.375 6.221 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.720 6.987 1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.114 6.764 2.570 1.00 0.00 H new ATOM 0 HG LEU A 15 3.440 4.627 0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.176 3.571 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.959 5.149 2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.621 4.998 3.900 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.902 3.152 2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.260 4.564 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.026 4.423 1.247 1.00 0.00 H new ATOM 213 N LYS A 16 -0.075 6.082 0.059 1.00 0.00 N ATOM 214 CA LYS A 16 -1.533 6.078 0.130 1.00 0.00 C ATOM 215 C LYS A 16 -2.010 6.170 1.578 1.00 0.00 C ATOM 216 O LYS A 16 -1.342 5.688 2.493 1.00 0.00 O ATOM 217 CB LYS A 16 -2.091 4.813 -0.524 1.00 0.00 C ATOM 218 CG LYS A 16 -2.383 4.973 -2.007 1.00 0.00 C ATOM 219 CD LYS A 16 -2.424 3.628 -2.714 1.00 0.00 C ATOM 220 CE LYS A 16 -2.020 3.754 -4.174 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.999 4.558 -4.955 1.00 0.00 N ATOM 0 H LYS A 16 0.327 5.273 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.901 6.951 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.379 3.999 -0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.008 4.523 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.337 5.484 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.619 5.602 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.756 2.930 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.429 3.212 -2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.036 4.218 -4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.934 2.760 -4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.686 4.620 -5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.933 4.102 -4.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.063 5.515 -4.552 1.00 0.00 H new ATOM 235 N PRO A 17 -3.179 6.795 1.805 1.00 0.00 N ATOM 236 CA PRO A 17 -3.744 6.950 3.150 1.00 0.00 C ATOM 237 C PRO A 17 -3.830 5.624 3.899 1.00 0.00 C ATOM 238 O PRO A 17 -4.095 4.579 3.304 1.00 0.00 O ATOM 239 CB PRO A 17 -5.144 7.506 2.887 1.00 0.00 C ATOM 240 CG PRO A 17 -5.039 8.190 1.568 1.00 0.00 C ATOM 241 CD PRO A 17 -4.039 7.400 0.771 1.00 0.00 C ATOM 0 HA PRO A 17 -3.127 7.593 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.888 6.710 2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.447 8.201 3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.005 8.217 1.064 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.713 9.223 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.524 6.641 0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.468 8.038 0.097 1.00 0.00 H new ATOM 249 N ALA A 18 -3.605 5.675 5.208 1.00 0.00 N ATOM 250 CA ALA A 18 -3.657 4.479 6.040 1.00 0.00 C ATOM 251 C ALA A 18 -5.051 3.862 6.025 1.00 0.00 C ATOM 252 O ALA A 18 -5.986 4.400 6.619 1.00 0.00 O ATOM 253 CB ALA A 18 -3.240 4.810 7.465 1.00 0.00 C ATOM 0 H ALA A 18 -3.385 6.532 5.715 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.960 3.749 5.629 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.283 3.908 8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.222 5.200 7.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.915 5.560 7.877 1.00 0.00 H new ATOM 259 N GLY A 19 -5.184 2.730 5.342 1.00 0.00 N ATOM 260 CA GLY A 19 -6.468 2.057 5.262 1.00 0.00 C ATOM 261 C GLY A 19 -7.040 2.063 3.858 1.00 0.00 C ATOM 262 O GLY A 19 -8.257 2.024 3.676 1.00 0.00 O ATOM 0 H GLY A 19 -4.425 2.266 4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.357 1.027 5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.171 2.541 5.939 1.00 0.00 H new ATOM 266 N THR A 20 -6.160 2.111 2.863 1.00 0.00 N ATOM 267 CA THR A 20 -6.584 2.121 1.467 1.00 0.00 C ATOM 268 C THR A 20 -6.232 0.804 0.782 1.00 0.00 C ATOM 269 O THR A 20 -5.260 0.143 1.148 1.00 0.00 O ATOM 270 CB THR A 20 -5.931 3.287 0.723 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.234 4.518 1.355 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.367 3.393 -0.722 1.00 0.00 C ATOM 0 H THR A 20 -5.149 2.144 2.997 1.00 0.00 H new ATOM 0 HA THR A 20 -7.667 2.244 1.443 1.00 0.00 H new ATOM 0 HB THR A 20 -4.861 3.083 0.749 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.581 4.690 2.065 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.867 4.240 -1.192 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.102 2.477 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.446 3.538 -0.767 1.00 0.00 H new ATOM 280 N THR A 21 -7.029 0.429 -0.213 1.00 0.00 N ATOM 281 CA THR A 21 -6.801 -0.809 -0.949 1.00 0.00 C ATOM 282 C THR A 21 -5.719 -0.620 -2.007 1.00 0.00 C ATOM 283 O THR A 21 -5.690 0.392 -2.707 1.00 0.00 O ATOM 284 CB THR A 21 -8.100 -1.286 -1.606 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.108 -0.296 -1.508 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.646 -2.558 -0.994 1.00 0.00 C ATOM 0 H THR A 21 -7.838 0.964 -0.528 1.00 0.00 H new ATOM 0 HA THR A 21 -6.463 -1.566 -0.242 1.00 0.00 H new ATOM 0 HB THR A 21 -7.841 -1.482 -2.647 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.928 -0.621 -1.935 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.566 -2.842 -1.505 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.912 -3.357 -1.099 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.854 -2.393 0.063 1.00 0.00 H new ATOM 294 N CYS A 22 -4.829 -1.602 -2.118 1.00 0.00 N ATOM 295 CA CYS A 22 -3.745 -1.545 -3.091 1.00 0.00 C ATOM 296 C CYS A 22 -3.716 -2.805 -3.949 1.00 0.00 C ATOM 297 O CYS A 22 -3.579 -2.734 -5.170 1.00 0.00 O ATOM 298 CB CYS A 22 -2.402 -1.368 -2.379 1.00 0.00 C ATOM 299 SG CYS A 22 -2.162 -2.482 -0.957 1.00 0.00 S ATOM 0 H CYS A 22 -4.838 -2.446 -1.546 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.920 -0.688 -3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.598 -1.533 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.317 -0.336 -2.037 1.00 0.00 H new ATOM 304 N TRP A 23 -3.847 -3.959 -3.302 1.00 0.00 N ATOM 305 CA TRP A 23 -3.836 -5.236 -4.006 1.00 0.00 C ATOM 306 C TRP A 23 -5.256 -5.694 -4.323 1.00 0.00 C ATOM 307 O TRP A 23 -6.190 -5.420 -3.570 1.00 0.00 O ATOM 308 CB TRP A 23 -3.120 -6.297 -3.169 1.00 0.00 C ATOM 309 CG TRP A 23 -2.522 -7.398 -3.992 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.862 -7.267 -5.180 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.529 -8.797 -3.687 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.459 -8.500 -5.633 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.856 -9.455 -4.734 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.038 -9.557 -2.631 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.681 -10.837 -4.754 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.863 -10.929 -2.652 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.189 -11.556 -3.707 1.00 0.00 C ATOM 0 H TRP A 23 -3.962 -4.036 -2.291 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.299 -5.101 -4.945 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.332 -5.819 -2.586 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.826 -6.727 -2.458 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.683 -6.331 -5.689 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.948 -8.676 -6.498 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.559 -9.082 -1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.163 -11.323 -5.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.253 -11.527 -1.841 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.068 -12.629 -3.694 1.00 0.00 H new ATOM 328 N LYS A 24 -5.410 -6.393 -5.443 1.00 0.00 N ATOM 329 CA LYS A 24 -6.716 -6.890 -5.860 1.00 0.00 C ATOM 330 C LYS A 24 -6.580 -7.874 -7.016 1.00 0.00 C ATOM 331 O LYS A 24 -6.571 -7.480 -8.182 1.00 0.00 O ATOM 332 CB LYS A 24 -7.621 -5.726 -6.269 1.00 0.00 C ATOM 333 CG LYS A 24 -9.103 -6.019 -6.100 1.00 0.00 C ATOM 334 CD LYS A 24 -9.960 -4.983 -6.810 1.00 0.00 C ATOM 335 CE LYS A 24 -9.794 -3.604 -6.191 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.457 -3.509 -4.861 1.00 0.00 N ATOM 0 H LYS A 24 -4.647 -6.628 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.165 -7.411 -5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.362 -4.850 -5.675 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.426 -5.474 -7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.326 -7.010 -6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.353 -6.035 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.687 -4.945 -7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.007 -5.281 -6.762 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.733 -3.379 -6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.213 -2.853 -6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.394 -2.532 -4.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.457 -3.781 -4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.984 -4.148 -4.191 1.00 0.00 H new ATOM 350 N THR A 25 -6.475 -9.157 -6.686 1.00 0.00 N ATOM 351 CA THR A 25 -6.339 -10.199 -7.697 1.00 0.00 C ATOM 352 C THR A 25 -7.692 -10.828 -8.015 1.00 0.00 C ATOM 353 O THR A 25 -7.976 -11.954 -7.605 1.00 0.00 O ATOM 354 CB THR A 25 -5.360 -11.274 -7.224 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.202 -12.278 -8.211 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.792 -11.954 -5.943 1.00 0.00 C ATOM 0 H THR A 25 -6.482 -9.500 -5.726 1.00 0.00 H new ATOM 0 HA THR A 25 -5.950 -9.740 -8.606 1.00 0.00 H new ATOM 0 HB THR A 25 -4.422 -10.750 -7.040 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.571 -12.956 -7.890 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.054 -12.705 -5.663 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.875 -11.213 -5.148 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.759 -12.434 -6.094 1.00 0.00 H new ATOM 364 N SER A 26 -8.524 -10.090 -8.748 1.00 0.00 N ATOM 365 CA SER A 26 -9.855 -10.563 -9.129 1.00 0.00 C ATOM 366 C SER A 26 -10.834 -10.437 -7.968 1.00 0.00 C ATOM 367 O SER A 26 -11.876 -9.793 -8.087 1.00 0.00 O ATOM 368 CB SER A 26 -9.800 -12.016 -9.612 1.00 0.00 C ATOM 369 OG SER A 26 -10.731 -12.242 -10.656 1.00 0.00 O ATOM 0 H SER A 26 -8.298 -9.157 -9.092 1.00 0.00 H new ATOM 0 HA SER A 26 -10.206 -9.935 -9.948 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.794 -12.249 -9.961 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.012 -12.687 -8.780 1.00 0.00 H new ATOM 0 HG SER A 26 -10.675 -13.176 -10.948 1.00 0.00 H new ATOM 375 N VAL A 27 -10.490 -11.057 -6.849 1.00 0.00 N ATOM 376 CA VAL A 27 -11.335 -11.019 -5.661 1.00 0.00 C ATOM 377 C VAL A 27 -10.518 -10.698 -4.414 1.00 0.00 C ATOM 378 O VAL A 27 -10.921 -9.880 -3.588 1.00 0.00 O ATOM 379 CB VAL A 27 -12.074 -12.356 -5.454 1.00 0.00 C ATOM 380 CG1 VAL A 27 -11.084 -13.492 -5.247 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.040 -12.259 -4.282 1.00 0.00 C ATOM 0 H VAL A 27 -9.630 -11.594 -6.737 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.070 -10.230 -5.820 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.651 -12.571 -6.353 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.627 -14.426 -5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.440 -13.578 -6.122 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.474 -13.287 -4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.552 -13.213 -4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.487 -12.017 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.774 -11.477 -4.479 1.00 0.00 H new ATOM 391 N SER A 28 -9.369 -11.350 -4.287 1.00 0.00 N ATOM 392 CA SER A 28 -8.491 -11.138 -3.142 1.00 0.00 C ATOM 393 C SER A 28 -7.855 -9.753 -3.194 1.00 0.00 C ATOM 394 O SER A 28 -7.080 -9.448 -4.100 1.00 0.00 O ATOM 395 CB SER A 28 -7.402 -12.211 -3.103 1.00 0.00 C ATOM 396 OG SER A 28 -7.121 -12.604 -1.771 1.00 0.00 O ATOM 0 H SER A 28 -9.023 -12.031 -4.963 1.00 0.00 H new ATOM 0 HA SER A 28 -9.093 -11.208 -2.236 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.720 -13.078 -3.682 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.495 -11.830 -3.572 1.00 0.00 H new ATOM 0 HG SER A 28 -6.423 -13.292 -1.773 1.00 0.00 H new ATOM 402 N SER A 29 -8.188 -8.917 -2.215 1.00 0.00 N ATOM 403 CA SER A 29 -7.649 -7.564 -2.148 1.00 0.00 C ATOM 404 C SER A 29 -7.058 -7.281 -0.771 1.00 0.00 C ATOM 405 O SER A 29 -7.580 -7.738 0.246 1.00 0.00 O ATOM 406 CB SER A 29 -8.742 -6.542 -2.466 1.00 0.00 C ATOM 407 OG SER A 29 -9.559 -6.298 -1.334 1.00 0.00 O ATOM 0 H SER A 29 -8.829 -9.153 -1.457 1.00 0.00 H new ATOM 0 HA SER A 29 -6.854 -7.479 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.286 -5.609 -2.797 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.356 -6.906 -3.290 1.00 0.00 H new ATOM 0 HG SER A 29 -10.248 -5.640 -1.564 1.00 0.00 H new ATOM 413 N HIS A 30 -5.966 -6.524 -0.746 1.00 0.00 N ATOM 414 CA HIS A 30 -5.303 -6.180 0.507 1.00 0.00 C ATOM 415 C HIS A 30 -5.522 -4.711 0.853 1.00 0.00 C ATOM 416 O HIS A 30 -6.194 -3.984 0.121 1.00 0.00 O ATOM 417 CB HIS A 30 -3.805 -6.476 0.414 1.00 0.00 C ATOM 418 CG HIS A 30 -3.459 -7.906 0.691 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.194 -8.318 1.052 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.222 -9.024 0.658 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.193 -9.627 1.229 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.411 -10.080 0.997 1.00 0.00 N ATOM 0 H HIS A 30 -5.521 -6.137 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.738 -6.790 1.299 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.452 -6.212 -0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.273 -5.839 1.120 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.385 -7.707 1.165 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.272 -9.076 0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.340 -10.225 1.515 1.00 0.00 H new ATOM 431 N TYR A 31 -4.951 -4.280 1.972 1.00 0.00 N ATOM 432 CA TYR A 31 -5.083 -2.897 2.415 1.00 0.00 C ATOM 433 C TYR A 31 -3.766 -2.380 2.985 1.00 0.00 C ATOM 434 O TYR A 31 -2.817 -3.142 3.170 1.00 0.00 O ATOM 435 CB TYR A 31 -6.188 -2.780 3.467 1.00 0.00 C ATOM 436 CG TYR A 31 -7.568 -2.593 2.878 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.401 -3.682 2.652 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.038 -1.329 2.547 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.663 -3.516 2.113 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.299 -1.154 2.009 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.107 -2.251 1.794 1.00 0.00 C ATOM 442 OH TYR A 31 -11.363 -2.081 1.258 1.00 0.00 O ATOM 0 H TYR A 31 -4.392 -4.869 2.589 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.348 -2.288 1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.185 -3.677 4.086 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.965 -1.939 4.124 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.057 -4.675 2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.407 -0.468 2.713 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.298 -4.373 1.943 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.650 -0.164 1.758 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.521 -1.128 1.091 1.00 0.00 H new ATOM 452 N CYS A 32 -3.716 -1.081 3.262 1.00 0.00 N ATOM 453 CA CYS A 32 -2.516 -0.462 3.811 1.00 0.00 C ATOM 454 C CYS A 32 -2.786 0.108 5.200 1.00 0.00 C ATOM 455 O CYS A 32 -3.915 0.479 5.521 1.00 0.00 O ATOM 456 CB CYS A 32 -2.019 0.647 2.882 1.00 0.00 C ATOM 457 SG CYS A 32 -0.815 0.089 1.634 1.00 0.00 S ATOM 0 H CYS A 32 -4.493 -0.437 3.115 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.747 -1.230 3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.875 1.090 2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.564 1.434 3.484 1.00 0.00 H new ATOM 462 N THR A 33 -1.742 0.177 6.018 1.00 0.00 N ATOM 463 CA THR A 33 -1.866 0.705 7.372 1.00 0.00 C ATOM 464 C THR A 33 -1.124 2.033 7.511 1.00 0.00 C ATOM 465 O THR A 33 -0.783 2.449 8.618 1.00 0.00 O ATOM 466 CB THR A 33 -1.323 -0.303 8.386 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.524 0.160 9.709 1.00 0.00 O ATOM 468 CG2 THR A 33 0.154 -0.585 8.217 1.00 0.00 C ATOM 0 H THR A 33 -0.801 -0.126 5.768 1.00 0.00 H new ATOM 0 HA THR A 33 -2.924 0.878 7.571 1.00 0.00 H new ATOM 0 HB THR A 33 -1.875 -1.225 8.202 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.281 1.108 9.764 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.475 -1.308 8.967 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.335 -0.991 7.222 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.717 0.340 8.340 1.00 0.00 H new ATOM 476 N GLY A 34 -0.877 2.694 6.382 1.00 0.00 N ATOM 477 CA GLY A 34 -0.178 3.968 6.403 1.00 0.00 C ATOM 478 C GLY A 34 1.119 3.910 7.189 1.00 0.00 C ATOM 479 O GLY A 34 1.518 4.894 7.812 1.00 0.00 O ATOM 0 H GLY A 34 -1.148 2.370 5.454 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.035 4.278 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.828 4.728 6.837 1.00 0.00 H new ATOM 483 N ARG A 35 1.775 2.755 7.163 1.00 0.00 N ATOM 484 CA ARG A 35 3.032 2.574 7.881 1.00 0.00 C ATOM 485 C ARG A 35 4.193 2.375 6.912 1.00 0.00 C ATOM 486 O ARG A 35 5.310 2.825 7.167 1.00 0.00 O ATOM 487 CB ARG A 35 2.933 1.377 8.829 1.00 0.00 C ATOM 488 CG ARG A 35 2.070 1.639 10.052 1.00 0.00 C ATOM 489 CD ARG A 35 2.597 0.904 11.274 1.00 0.00 C ATOM 490 NE ARG A 35 2.440 1.690 12.495 1.00 0.00 N ATOM 491 CZ ARG A 35 2.972 1.353 13.668 1.00 0.00 C ATOM 492 NH1 ARG A 35 3.696 0.246 13.782 1.00 0.00 N ATOM 493 NH2 ARG A 35 2.780 2.124 14.729 1.00 0.00 N ATOM 0 H ARG A 35 1.458 1.931 6.653 1.00 0.00 H new ATOM 0 HA ARG A 35 3.221 3.477 8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.527 0.525 8.284 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.935 1.098 9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.040 2.710 10.255 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.046 1.324 9.850 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.070 -0.044 11.383 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.651 0.667 11.128 1.00 0.00 H new ATOM 0 HE ARG A 35 1.890 2.548 12.446 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.847 -0.351 12.969 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.101 -0.008 14.683 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.225 2.976 14.647 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.188 1.866 15.628 1.00 0.00 H new ATOM 507 N SER A 36 3.922 1.699 5.802 1.00 0.00 N ATOM 508 CA SER A 36 4.946 1.441 4.796 1.00 0.00 C ATOM 509 C SER A 36 4.326 1.281 3.412 1.00 0.00 C ATOM 510 O SER A 36 3.104 1.235 3.269 1.00 0.00 O ATOM 511 CB SER A 36 5.741 0.185 5.159 1.00 0.00 C ATOM 512 OG SER A 36 6.820 -0.013 4.262 1.00 0.00 O ATOM 0 H SER A 36 3.003 1.320 5.575 1.00 0.00 H new ATOM 0 HA SER A 36 5.620 2.298 4.774 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.122 0.273 6.177 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.083 -0.684 5.139 1.00 0.00 H new ATOM 0 HG SER A 36 6.998 -0.972 4.171 1.00 0.00 H new ATOM 518 N CYS A 37 5.177 1.196 2.395 1.00 0.00 N ATOM 519 CA CYS A 37 4.716 1.041 1.021 1.00 0.00 C ATOM 520 C CYS A 37 4.165 -0.362 0.784 1.00 0.00 C ATOM 521 O CYS A 37 3.277 -0.559 -0.045 1.00 0.00 O ATOM 522 CB CYS A 37 5.857 1.324 0.043 1.00 0.00 C ATOM 523 SG CYS A 37 6.081 3.090 -0.346 1.00 0.00 S ATOM 0 H CYS A 37 6.191 1.232 2.497 1.00 0.00 H new ATOM 0 HA CYS A 37 3.914 1.759 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.785 0.934 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.671 0.780 -0.883 1.00 0.00 H new ATOM 528 N GLU A 38 4.699 -1.334 1.518 1.00 0.00 N ATOM 529 CA GLU A 38 4.261 -2.719 1.387 1.00 0.00 C ATOM 530 C GLU A 38 2.768 -2.848 1.671 1.00 0.00 C ATOM 531 O GLU A 38 2.174 -1.991 2.325 1.00 0.00 O ATOM 532 CB GLU A 38 5.052 -3.618 2.338 1.00 0.00 C ATOM 533 CG GLU A 38 4.836 -3.289 3.806 1.00 0.00 C ATOM 534 CD GLU A 38 6.117 -3.362 4.614 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.051 -3.760 5.797 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.186 -3.023 4.065 1.00 0.00 O ATOM 0 H GLU A 38 5.435 -1.188 2.209 1.00 0.00 H new ATOM 0 HA GLU A 38 4.445 -3.036 0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.771 -4.656 2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.114 -3.532 2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.413 -2.288 3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.106 -3.981 4.226 1.00 0.00 H new ATOM 543 N CYS A 39 2.167 -3.925 1.174 1.00 0.00 N ATOM 544 CA CYS A 39 0.743 -4.166 1.374 1.00 0.00 C ATOM 545 C CYS A 39 0.516 -5.410 2.231 1.00 0.00 C ATOM 546 O CYS A 39 0.352 -6.512 1.708 1.00 0.00 O ATOM 547 CB CYS A 39 0.037 -4.327 0.026 1.00 0.00 C ATOM 548 SG CYS A 39 -0.153 -2.771 -0.903 1.00 0.00 S ATOM 0 H CYS A 39 2.644 -4.644 0.630 1.00 0.00 H new ATOM 0 HA CYS A 39 0.325 -3.305 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.598 -5.036 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.949 -4.761 0.194 1.00 0.00 H new ATOM 553 N PRO A 40 0.504 -5.247 3.565 1.00 0.00 N ATOM 554 CA PRO A 40 0.296 -6.363 4.495 1.00 0.00 C ATOM 555 C PRO A 40 -0.954 -7.169 4.160 1.00 0.00 C ATOM 556 O PRO A 40 -1.738 -6.787 3.291 1.00 0.00 O ATOM 557 CB PRO A 40 0.139 -5.672 5.851 1.00 0.00 C ATOM 558 CG PRO A 40 0.868 -4.381 5.706 1.00 0.00 C ATOM 559 CD PRO A 40 0.691 -3.966 4.272 1.00 0.00 C ATOM 0 HA PRO A 40 1.116 -7.081 4.461 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.911 -5.508 6.093 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.560 -6.276 6.654 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.466 -3.627 6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.924 -4.499 5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.170 -3.309 4.147 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.561 -3.425 3.900 1.00 0.00 H new ATOM 567 N SER A 41 -1.135 -8.287 4.856 1.00 0.00 N ATOM 568 CA SER A 41 -2.290 -9.148 4.633 1.00 0.00 C ATOM 569 C SER A 41 -3.385 -8.867 5.658 1.00 0.00 C ATOM 570 O SER A 41 -4.034 -9.786 6.158 1.00 0.00 O ATOM 571 CB SER A 41 -1.876 -10.620 4.702 1.00 0.00 C ATOM 572 OG SER A 41 -0.909 -10.925 3.711 1.00 0.00 O ATOM 0 H SER A 41 -0.496 -8.618 5.579 1.00 0.00 H new ATOM 0 HA SER A 41 -2.684 -8.935 3.640 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.471 -10.841 5.690 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.752 -11.254 4.567 1.00 0.00 H new ATOM 0 HG SER A 41 -0.660 -11.871 3.777 1.00 0.00 H new ATOM 578 N TYR A 42 -3.584 -7.589 5.966 1.00 0.00 N ATOM 579 CA TYR A 42 -4.600 -7.186 6.932 1.00 0.00 C ATOM 580 C TYR A 42 -5.793 -6.541 6.230 1.00 0.00 C ATOM 581 O TYR A 42 -5.896 -5.316 6.162 1.00 0.00 O ATOM 582 CB TYR A 42 -4.006 -6.213 7.952 1.00 0.00 C ATOM 583 CG TYR A 42 -2.956 -6.836 8.844 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.144 -8.098 9.392 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.778 -6.161 9.138 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.187 -8.671 10.208 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.816 -6.727 9.953 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.025 -7.982 10.485 1.00 0.00 C ATOM 589 OH TYR A 42 -0.070 -8.548 11.297 1.00 0.00 O ATOM 0 H TYR A 42 -3.056 -6.816 5.561 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.947 -8.079 7.452 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.566 -5.368 7.422 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.809 -5.816 8.573 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.053 -8.641 9.177 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.611 -5.178 8.723 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -2.348 -9.653 10.627 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.095 -6.189 10.172 1.00 0.00 H new ATOM 0 HH TYR A 42 0.687 -7.932 11.390 1.00 0.00 H new ATOM 599 N PRO A 43 -6.714 -7.361 5.696 1.00 0.00 N ATOM 600 CA PRO A 43 -7.904 -6.864 4.997 1.00 0.00 C ATOM 601 C PRO A 43 -8.899 -6.205 5.946 1.00 0.00 C ATOM 602 O PRO A 43 -8.582 -5.934 7.104 1.00 0.00 O ATOM 603 CB PRO A 43 -8.508 -8.127 4.380 1.00 0.00 C ATOM 604 CG PRO A 43 -8.036 -9.238 5.253 1.00 0.00 C ATOM 605 CD PRO A 43 -6.669 -8.835 5.732 1.00 0.00 C ATOM 0 HA PRO A 43 -7.656 -6.095 4.266 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.597 -8.075 4.359 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.175 -8.263 3.351 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.715 -9.390 6.092 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.995 -10.177 4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.470 -9.206 6.737 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.885 -9.229 5.086 1.00 0.00 H new ATOM 613 N GLY A 44 -10.104 -5.950 5.447 1.00 0.00 N ATOM 614 CA GLY A 44 -11.128 -5.325 6.264 1.00 0.00 C ATOM 615 C GLY A 44 -11.344 -3.868 5.909 1.00 0.00 C ATOM 616 O GLY A 44 -12.464 -3.522 5.477 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.394 -3.072 6.064 1.00 0.00 O ATOM 0 H GLY A 44 -10.390 -6.165 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.066 -5.868 6.144 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.847 -5.402 7.314 1.00 0.00 H new