USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 284 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 ALA N :NH3+ 133:sc= 0.0401 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.78 F(o=-2.3,f=-1.8) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -1.9! C(o=-2.9!,f=-1.9!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -154:sc= 0.597 USER MOD Single : A 38 MET CE :methyl -124:sc= -0.128 (180deg=-0.85) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.253 K(o=-0.25,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.205 -8.089 -8.152 1.00 0.00 N ATOM 2 CA ALA A 1 -4.905 -6.785 -7.491 1.00 0.00 C ATOM 3 C ALA A 1 -5.661 -6.678 -6.164 1.00 0.00 C ATOM 4 O ALA A 1 -6.745 -7.204 -6.010 1.00 0.00 O ATOM 5 CB ALA A 1 -5.395 -5.722 -8.475 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.428 -7.927 -9.155 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.377 -8.714 -8.079 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.019 -8.536 -7.684 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.845 -6.672 -7.262 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.210 -4.731 -8.062 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.861 -5.827 -9.419 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.464 -5.850 -8.646 1.00 0.00 H new ATOM 13 N VAL A 2 -5.097 -5.996 -5.204 1.00 0.00 N ATOM 14 CA VAL A 2 -5.786 -5.852 -3.889 1.00 0.00 C ATOM 15 C VAL A 2 -5.776 -4.387 -3.446 1.00 0.00 C ATOM 16 O VAL A 2 -5.457 -3.498 -4.212 1.00 0.00 O ATOM 17 CB VAL A 2 -4.988 -6.717 -2.909 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.378 -8.185 -3.089 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.489 -6.556 -3.175 1.00 0.00 C ATOM 0 H VAL A 2 -4.191 -5.533 -5.273 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.829 -6.164 -3.939 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.210 -6.400 -1.890 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.810 -8.801 -2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.444 -8.305 -2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.159 -8.497 -4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.927 -7.174 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.265 -6.868 -4.195 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.207 -5.511 -3.045 1.00 0.00 H new ATOM 29 N ARG A 3 -6.135 -4.129 -2.218 1.00 0.00 N ATOM 30 CA ARG A 3 -6.168 -2.726 -1.725 1.00 0.00 C ATOM 31 C ARG A 3 -5.815 -2.681 -0.234 1.00 0.00 C ATOM 32 O ARG A 3 -6.459 -3.302 0.588 1.00 0.00 O ATOM 33 CB ARG A 3 -7.619 -2.297 -1.965 1.00 0.00 C ATOM 34 CG ARG A 3 -8.050 -1.223 -0.957 1.00 0.00 C ATOM 35 CD ARG A 3 -7.038 -0.074 -0.944 1.00 0.00 C ATOM 36 NE ARG A 3 -7.347 0.689 0.299 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.823 1.901 0.219 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.993 2.108 -0.322 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.130 2.906 0.679 1.00 0.00 N ATOM 0 H ARG A 3 -6.408 -4.834 -1.533 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.452 -2.073 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.725 -1.912 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.276 -3.163 -1.882 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.038 -0.844 -1.218 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.129 -1.659 0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.014 -0.448 -0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.140 0.553 -1.829 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.186 0.263 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.535 1.322 -0.682 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.365 3.055 -0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.216 2.744 1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.502 3.854 0.616 1.00 0.00 H new ATOM 53 N ILE A 4 -4.796 -1.944 0.117 1.00 0.00 N ATOM 54 CA ILE A 4 -4.399 -1.849 1.550 1.00 0.00 C ATOM 55 C ILE A 4 -4.954 -0.554 2.155 1.00 0.00 C ATOM 56 O ILE A 4 -5.139 0.432 1.470 1.00 0.00 O ATOM 57 CB ILE A 4 -2.872 -1.835 1.538 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.354 -3.256 1.300 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.356 -1.326 2.883 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.627 -4.112 2.538 1.00 0.00 C ATOM 0 H ILE A 4 -4.221 -1.403 -0.528 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.786 -2.673 2.150 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.520 -1.179 0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.843 -3.692 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.285 -3.234 1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.266 -1.316 2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.727 -0.316 3.056 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.707 -1.983 3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.258 -5.124 2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.118 -3.679 3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.700 -4.144 2.729 1.00 0.00 H new ATOM 72 N GLY A 5 -5.237 -0.558 3.428 1.00 0.00 N ATOM 73 CA GLY A 5 -5.804 0.662 4.073 1.00 0.00 C ATOM 74 C GLY A 5 -4.746 1.764 4.194 1.00 0.00 C ATOM 75 O GLY A 5 -4.859 2.798 3.565 1.00 0.00 O ATOM 0 H GLY A 5 -5.100 -1.354 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.649 1.027 3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.186 0.410 5.062 1.00 0.00 H new ATOM 79 N PRO A 6 -3.759 1.521 5.018 1.00 0.00 N ATOM 80 CA PRO A 6 -2.685 2.524 5.240 1.00 0.00 C ATOM 81 C PRO A 6 -1.711 2.620 4.064 1.00 0.00 C ATOM 82 O PRO A 6 -0.634 3.157 4.202 1.00 0.00 O ATOM 83 CB PRO A 6 -1.969 2.021 6.482 1.00 0.00 C ATOM 84 CG PRO A 6 -2.245 0.549 6.530 1.00 0.00 C ATOM 85 CD PRO A 6 -3.552 0.307 5.814 1.00 0.00 C ATOM 0 HA PRO A 6 -3.095 3.528 5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.899 2.219 6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.339 2.520 7.378 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.438 -0.008 6.053 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.304 0.204 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.501 -0.579 5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.368 0.149 6.519 1.00 0.00 H new ATOM 93 N CYS A 7 -2.069 2.141 2.911 1.00 0.00 N ATOM 94 CA CYS A 7 -1.140 2.260 1.756 1.00 0.00 C ATOM 95 C CYS A 7 -1.508 3.519 0.983 1.00 0.00 C ATOM 96 O CYS A 7 -0.679 4.152 0.362 1.00 0.00 O ATOM 97 CB CYS A 7 -1.371 1.007 0.926 1.00 0.00 C ATOM 98 SG CYS A 7 -0.089 -0.206 1.322 1.00 0.00 S ATOM 0 H CYS A 7 -2.956 1.676 2.717 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.091 2.339 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.358 0.594 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.345 1.249 -0.136 1.00 0.00 H new ATOM 103 N ASP A 8 -2.750 3.909 1.065 1.00 0.00 N ATOM 104 CA ASP A 8 -3.188 5.156 0.390 1.00 0.00 C ATOM 105 C ASP A 8 -2.915 6.319 1.343 1.00 0.00 C ATOM 106 O ASP A 8 -2.758 7.454 0.940 1.00 0.00 O ATOM 107 CB ASP A 8 -4.690 4.983 0.155 1.00 0.00 C ATOM 108 CG ASP A 8 -5.228 6.188 -0.618 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.479 6.747 -1.401 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.382 6.529 -0.415 1.00 0.00 O ATOM 0 H ASP A 8 -3.482 3.413 1.574 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.672 5.351 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.878 4.066 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.209 4.888 1.109 1.00 0.00 H new ATOM 115 N GLN A 9 -2.838 6.021 2.616 1.00 0.00 N ATOM 116 CA GLN A 9 -2.552 7.076 3.626 1.00 0.00 C ATOM 117 C GLN A 9 -1.038 7.219 3.787 1.00 0.00 C ATOM 118 O GLN A 9 -0.510 8.313 3.818 1.00 0.00 O ATOM 119 CB GLN A 9 -3.187 6.574 4.924 1.00 0.00 C ATOM 120 CG GLN A 9 -3.085 7.662 5.995 1.00 0.00 C ATOM 121 CD GLN A 9 -2.160 7.190 7.118 1.00 0.00 C ATOM 122 OE1 GLN A 9 -1.049 6.766 6.868 1.00 0.00 O ATOM 123 NE2 GLN A 9 -2.574 7.245 8.354 1.00 0.00 N ATOM 0 H GLN A 9 -2.963 5.083 2.998 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.948 8.051 3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.232 6.313 4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.683 5.668 5.261 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.701 8.583 5.557 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.074 7.887 6.395 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.507 7.601 8.564 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.965 6.932 9.110 1.00 0.00 H new ATOM 132 N VAL A 10 -0.328 6.121 3.879 1.00 0.00 N ATOM 133 CA VAL A 10 1.155 6.216 4.022 1.00 0.00 C ATOM 134 C VAL A 10 1.809 6.191 2.633 1.00 0.00 C ATOM 135 O VAL A 10 3.008 6.051 2.497 1.00 0.00 O ATOM 136 CB VAL A 10 1.560 4.986 4.848 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.813 3.789 3.925 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.837 5.300 5.631 1.00 0.00 C ATOM 0 H VAL A 10 -0.707 5.174 3.861 1.00 0.00 H new ATOM 0 HA VAL A 10 1.473 7.139 4.507 1.00 0.00 H new ATOM 0 HB VAL A 10 0.753 4.739 5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.099 2.923 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.904 3.561 3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.615 4.030 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.127 4.429 6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.638 5.552 4.935 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.657 6.143 6.298 1.00 0.00 H new ATOM 148 N CYS A 11 1.018 6.324 1.604 1.00 0.00 N ATOM 149 CA CYS A 11 1.565 6.307 0.218 1.00 0.00 C ATOM 150 C CYS A 11 2.492 7.506 -0.029 1.00 0.00 C ATOM 151 O CYS A 11 3.532 7.358 -0.639 1.00 0.00 O ATOM 152 CB CYS A 11 0.337 6.396 -0.689 1.00 0.00 C ATOM 153 SG CYS A 11 0.482 5.183 -2.025 1.00 0.00 S ATOM 0 H CYS A 11 0.007 6.445 1.665 1.00 0.00 H new ATOM 0 HA CYS A 11 2.160 5.413 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.569 6.210 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.250 7.400 -1.104 1.00 0.00 H new ATOM 158 N PRO A 12 2.088 8.661 0.441 1.00 0.00 N ATOM 159 CA PRO A 12 2.908 9.878 0.243 1.00 0.00 C ATOM 160 C PRO A 12 4.102 9.893 1.202 1.00 0.00 C ATOM 161 O PRO A 12 4.846 10.852 1.266 1.00 0.00 O ATOM 162 CB PRO A 12 1.943 11.017 0.555 1.00 0.00 C ATOM 163 CG PRO A 12 0.911 10.425 1.462 1.00 0.00 C ATOM 164 CD PRO A 12 0.854 8.942 1.187 1.00 0.00 C ATOM 0 HA PRO A 12 3.331 9.946 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.459 11.848 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.489 11.408 -0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.167 10.611 2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.062 10.884 1.286 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.810 8.368 2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.030 8.679 0.606 1.00 0.00 H new ATOM 172 N ARG A 13 4.296 8.839 1.946 1.00 0.00 N ATOM 173 CA ARG A 13 5.446 8.799 2.894 1.00 0.00 C ATOM 174 C ARG A 13 6.708 8.321 2.173 1.00 0.00 C ATOM 175 O ARG A 13 6.702 8.077 0.982 1.00 0.00 O ATOM 176 CB ARG A 13 5.035 7.800 3.975 1.00 0.00 C ATOM 177 CG ARG A 13 3.961 8.426 4.868 1.00 0.00 C ATOM 178 CD ARG A 13 4.585 8.845 6.200 1.00 0.00 C ATOM 179 NE ARG A 13 3.687 8.274 7.241 1.00 0.00 N ATOM 180 CZ ARG A 13 4.030 8.326 8.499 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.917 7.493 8.968 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.485 9.212 9.288 1.00 0.00 N ATOM 0 H ARG A 13 3.709 8.005 1.939 1.00 0.00 H new ATOM 0 HA ARG A 13 5.671 9.780 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.655 6.887 3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.902 7.519 4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.520 9.291 4.373 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.155 7.713 5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.600 8.460 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.646 9.930 6.283 1.00 0.00 H new ATOM 0 HE ARG A 13 2.803 7.842 6.971 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.343 6.801 8.352 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.185 7.534 9.951 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.791 9.863 8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.753 9.253 10.271 1.00 0.00 H new ATOM 196 N ILE A 14 7.794 8.190 2.885 1.00 0.00 N ATOM 197 CA ILE A 14 9.059 7.732 2.241 1.00 0.00 C ATOM 198 C ILE A 14 8.848 6.395 1.526 1.00 0.00 C ATOM 199 O ILE A 14 7.734 5.977 1.279 1.00 0.00 O ATOM 200 CB ILE A 14 10.055 7.565 3.387 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.477 6.611 4.438 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.325 8.925 4.028 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.417 6.548 5.641 1.00 0.00 C ATOM 0 H ILE A 14 7.860 8.380 3.885 1.00 0.00 H new ATOM 0 HA ILE A 14 9.409 8.441 1.491 1.00 0.00 H new ATOM 0 HB ILE A 14 10.986 7.153 2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.491 6.953 4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.349 5.616 4.011 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.036 8.807 4.846 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.740 9.603 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.393 9.337 4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.006 5.870 6.389 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.394 6.186 5.321 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.522 7.543 6.073 1.00 0.00 H new ATOM 215 N VAL A 15 9.917 5.728 1.189 1.00 0.00 N ATOM 216 CA VAL A 15 9.795 4.419 0.484 1.00 0.00 C ATOM 217 C VAL A 15 9.509 3.274 1.468 1.00 0.00 C ATOM 218 O VAL A 15 8.661 2.444 1.203 1.00 0.00 O ATOM 219 CB VAL A 15 11.145 4.203 -0.195 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.230 2.759 -0.695 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.279 5.162 -1.380 1.00 0.00 C ATOM 0 H VAL A 15 10.873 6.033 1.372 1.00 0.00 H new ATOM 0 HA VAL A 15 8.967 4.429 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 15 11.949 4.393 0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.192 2.598 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.131 2.076 0.148 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.427 2.573 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.243 5.008 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.478 4.971 -2.095 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.211 6.190 -1.025 1.00 0.00 H new ATOM 231 N PRO A 16 10.226 3.245 2.566 1.00 0.00 N ATOM 232 CA PRO A 16 10.022 2.162 3.559 1.00 0.00 C ATOM 233 C PRO A 16 8.677 2.331 4.264 1.00 0.00 C ATOM 234 O PRO A 16 8.267 1.501 5.052 1.00 0.00 O ATOM 235 CB PRO A 16 11.192 2.328 4.525 1.00 0.00 C ATOM 236 CG PRO A 16 11.600 3.759 4.399 1.00 0.00 C ATOM 237 CD PRO A 16 11.267 4.193 2.994 1.00 0.00 C ATOM 0 HA PRO A 16 9.997 1.167 3.114 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.896 2.091 5.547 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.014 1.660 4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.073 4.375 5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.666 3.874 4.595 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.905 5.221 2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.141 4.146 2.344 1.00 0.00 H new ATOM 245 N GLU A 17 7.976 3.392 3.973 1.00 0.00 N ATOM 246 CA GLU A 17 6.648 3.605 4.607 1.00 0.00 C ATOM 247 C GLU A 17 5.564 2.960 3.740 1.00 0.00 C ATOM 248 O GLU A 17 4.445 2.762 4.168 1.00 0.00 O ATOM 249 CB GLU A 17 6.471 5.122 4.658 1.00 0.00 C ATOM 250 CG GLU A 17 6.430 5.580 6.116 1.00 0.00 C ATOM 251 CD GLU A 17 7.843 5.553 6.701 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.458 4.500 6.664 1.00 0.00 O ATOM 253 OE2 GLU A 17 8.287 6.585 7.177 1.00 0.00 O ATOM 0 H GLU A 17 8.268 4.121 3.322 1.00 0.00 H new ATOM 0 HA GLU A 17 6.576 3.162 5.600 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.291 5.613 4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.551 5.409 4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.018 6.587 6.180 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.774 4.930 6.694 1.00 0.00 H new ATOM 260 N ARG A 18 5.898 2.627 2.522 1.00 0.00 N ATOM 261 CA ARG A 18 4.901 1.987 1.616 1.00 0.00 C ATOM 262 C ARG A 18 5.246 0.510 1.417 1.00 0.00 C ATOM 263 O ARG A 18 4.385 -0.347 1.429 1.00 0.00 O ATOM 264 CB ARG A 18 5.021 2.746 0.294 1.00 0.00 C ATOM 265 CG ARG A 18 3.658 3.324 -0.085 1.00 0.00 C ATOM 266 CD ARG A 18 3.511 3.333 -1.609 1.00 0.00 C ATOM 267 NE ARG A 18 4.672 4.125 -2.102 1.00 0.00 N ATOM 268 CZ ARG A 18 4.848 4.294 -3.384 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.124 5.164 -4.034 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.749 3.592 -4.018 1.00 0.00 N ATOM 0 H ARG A 18 6.822 2.771 2.114 1.00 0.00 H new ATOM 0 HA ARG A 18 3.889 2.029 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.755 3.547 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.376 2.078 -0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.862 2.730 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.559 4.337 0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.523 2.321 -2.013 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.567 3.786 -1.912 1.00 0.00 H new ATOM 0 HE ARG A 18 5.329 4.535 -1.438 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.420 5.712 -3.540 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.262 5.296 -5.036 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.315 2.912 -3.511 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.886 3.724 -5.020 1.00 0.00 H new ATOM 284 N HIS A 19 6.502 0.205 1.233 1.00 0.00 N ATOM 285 CA HIS A 19 6.904 -1.217 1.035 1.00 0.00 C ATOM 286 C HIS A 19 6.490 -2.057 2.247 1.00 0.00 C ATOM 287 O HIS A 19 6.172 -3.224 2.126 1.00 0.00 O ATOM 288 CB HIS A 19 8.428 -1.180 0.907 1.00 0.00 C ATOM 289 CG HIS A 19 8.832 -1.720 -0.436 1.00 0.00 C ATOM 290 ND1 HIS A 19 9.701 -1.249 -1.389 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 8.321 -2.905 -0.942 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 9.730 -2.126 -2.470 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.880 -3.105 -2.149 1.00 0.00 N flip ATOM 0 H HIS A 19 7.267 0.879 1.211 1.00 0.00 H new ATOM 0 HA HIS A 19 6.430 -1.664 0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.789 -0.158 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.885 -1.771 1.701 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.604 -3.550 -0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.314 -2.034 -3.374 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.679 -3.907 -2.747 1.00 0.00 H new ATOM 301 N GLU A 20 6.493 -1.474 3.415 1.00 0.00 N ATOM 302 CA GLU A 20 6.101 -2.239 4.634 1.00 0.00 C ATOM 303 C GLU A 20 4.584 -2.187 4.830 1.00 0.00 C ATOM 304 O GLU A 20 4.025 -2.914 5.627 1.00 0.00 O ATOM 305 CB GLU A 20 6.815 -1.536 5.789 1.00 0.00 C ATOM 306 CG GLU A 20 6.436 -2.209 7.110 1.00 0.00 C ATOM 307 CD GLU A 20 7.406 -1.765 8.206 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.752 -0.595 8.225 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.786 -2.601 9.009 1.00 0.00 O ATOM 0 H GLU A 20 6.750 -0.501 3.578 1.00 0.00 H new ATOM 0 HA GLU A 20 6.374 -3.292 4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.894 -1.579 5.643 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.539 -0.482 5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.415 -1.945 7.385 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.467 -3.293 7.000 1.00 0.00 H new ATOM 316 N CYS A 21 3.913 -1.330 4.111 1.00 0.00 N ATOM 317 CA CYS A 21 2.433 -1.229 4.258 1.00 0.00 C ATOM 318 C CYS A 21 1.751 -2.471 3.674 1.00 0.00 C ATOM 319 O CYS A 21 0.757 -2.945 4.188 1.00 0.00 O ATOM 320 CB CYS A 21 2.040 0.016 3.464 1.00 0.00 C ATOM 321 SG CYS A 21 0.240 0.074 3.295 1.00 0.00 S ATOM 0 H CYS A 21 4.325 -0.695 3.428 1.00 0.00 H new ATOM 0 HA CYS A 21 2.129 -1.163 5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.398 0.912 3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.509 -0.003 2.480 1.00 0.00 H new ATOM 326 N CYS A 22 2.273 -2.997 2.599 1.00 0.00 N ATOM 327 CA CYS A 22 1.649 -4.204 1.982 1.00 0.00 C ATOM 328 C CYS A 22 2.029 -5.463 2.766 1.00 0.00 C ATOM 329 O CYS A 22 1.186 -6.262 3.122 1.00 0.00 O ATOM 330 CB CYS A 22 2.219 -4.265 0.565 1.00 0.00 C ATOM 331 SG CYS A 22 1.086 -3.434 -0.576 1.00 0.00 S ATOM 0 H CYS A 22 3.103 -2.645 2.122 1.00 0.00 H new ATOM 0 HA CYS A 22 0.560 -4.148 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.198 -3.787 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.361 -5.303 0.263 1.00 0.00 H new ATOM 336 N ARG A 23 3.291 -5.647 3.037 1.00 0.00 N ATOM 337 CA ARG A 23 3.722 -6.857 3.795 1.00 0.00 C ATOM 338 C ARG A 23 3.142 -6.828 5.212 1.00 0.00 C ATOM 339 O ARG A 23 2.809 -7.851 5.778 1.00 0.00 O ATOM 340 CB ARG A 23 5.248 -6.773 3.839 1.00 0.00 C ATOM 341 CG ARG A 23 5.812 -7.041 2.442 1.00 0.00 C ATOM 342 CD ARG A 23 7.339 -6.958 2.483 1.00 0.00 C ATOM 343 NE ARG A 23 7.810 -8.275 1.974 1.00 0.00 N ATOM 344 CZ ARG A 23 8.937 -8.359 1.322 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.894 -7.505 1.563 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.108 -9.295 0.430 1.00 0.00 N ATOM 0 H ARG A 23 4.043 -5.013 2.767 1.00 0.00 H new ATOM 0 HA ARG A 23 3.377 -7.781 3.330 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.559 -5.788 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.643 -7.500 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.500 -8.026 2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.417 -6.314 1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.707 -6.141 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.697 -6.775 3.496 1.00 0.00 H new ATOM 0 HE ARG A 23 7.251 -9.113 2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.760 -6.773 2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.775 -7.570 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.360 -9.962 0.241 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.990 -9.359 -0.079 1.00 0.00 H new ATOM 360 N ALA A 24 3.018 -5.664 5.789 1.00 0.00 N ATOM 361 CA ALA A 24 2.459 -5.571 7.168 1.00 0.00 C ATOM 362 C ALA A 24 0.976 -5.950 7.164 1.00 0.00 C ATOM 363 O ALA A 24 0.405 -6.267 8.188 1.00 0.00 O ATOM 364 CB ALA A 24 2.638 -4.106 7.570 1.00 0.00 C ATOM 0 H ALA A 24 3.279 -4.774 5.366 1.00 0.00 H new ATOM 0 HA ALA A 24 2.957 -6.248 7.862 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.249 -3.955 8.577 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.697 -3.849 7.547 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.095 -3.468 6.872 1.00 0.00 H new ATOM 370 N HIS A 25 0.349 -5.919 6.019 1.00 0.00 N ATOM 371 CA HIS A 25 -1.097 -6.279 5.954 1.00 0.00 C ATOM 372 C HIS A 25 -1.259 -7.735 5.509 1.00 0.00 C ATOM 373 O HIS A 25 -1.577 -8.601 6.300 1.00 0.00 O ATOM 374 CB HIS A 25 -1.698 -5.326 4.920 1.00 0.00 C ATOM 375 CG HIS A 25 -2.590 -4.334 5.614 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.954 -4.184 5.634 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -2.087 -3.327 6.421 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -4.295 -3.102 6.439 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -3.133 -2.620 6.888 1.00 0.00 N flip ATOM 0 H HIS A 25 0.774 -5.661 5.128 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.590 -6.188 6.922 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.904 -4.805 4.384 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.267 -5.888 4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.617 -4.776 5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.045 -3.143 6.636 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.286 -2.731 6.655 1.00 0.00 H new ATOM 387 N GLY A 26 -1.043 -8.014 4.252 1.00 0.00 N ATOM 388 CA GLY A 26 -1.186 -9.417 3.769 1.00 0.00 C ATOM 389 C GLY A 26 -1.158 -9.448 2.240 1.00 0.00 C ATOM 390 O GLY A 26 -1.829 -10.247 1.617 1.00 0.00 O ATOM 0 H GLY A 26 -0.775 -7.334 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.380 -10.032 4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.121 -9.842 4.133 1.00 0.00 H new ATOM 394 N ARG A 27 -0.390 -8.590 1.627 1.00 0.00 N ATOM 395 CA ARG A 27 -0.325 -8.579 0.138 1.00 0.00 C ATOM 396 C ARG A 27 0.983 -9.218 -0.337 1.00 0.00 C ATOM 397 O ARG A 27 1.559 -10.051 0.335 1.00 0.00 O ATOM 398 CB ARG A 27 -0.370 -7.100 -0.254 1.00 0.00 C ATOM 399 CG ARG A 27 -1.389 -6.360 0.614 1.00 0.00 C ATOM 400 CD ARG A 27 -2.753 -7.038 0.493 1.00 0.00 C ATOM 401 NE ARG A 27 -3.264 -7.122 1.889 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.467 -7.573 2.119 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.073 -8.302 1.221 1.00 0.00 N ATOM 404 NH2 ARG A 27 -5.064 -7.297 3.245 1.00 0.00 N ATOM 0 H ARG A 27 0.195 -7.896 2.092 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.140 -9.144 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.617 -6.653 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.637 -7.002 -1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.063 -6.359 1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.460 -5.318 0.301 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.427 -6.460 -0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.664 -8.027 0.045 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.673 -6.827 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.606 -8.519 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.013 -8.655 1.400 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.591 -6.728 3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.004 -7.650 3.424 1.00 0.00 H new ATOM 418 N SER A 28 1.456 -8.834 -1.491 1.00 0.00 N ATOM 419 CA SER A 28 2.727 -9.418 -2.008 1.00 0.00 C ATOM 420 C SER A 28 3.771 -8.316 -2.206 1.00 0.00 C ATOM 421 O SER A 28 4.925 -8.470 -1.856 1.00 0.00 O ATOM 422 CB SER A 28 2.355 -10.051 -3.348 1.00 0.00 C ATOM 423 OG SER A 28 3.390 -10.941 -3.750 1.00 0.00 O ATOM 0 H SER A 28 1.018 -8.141 -2.098 1.00 0.00 H new ATOM 0 HA SER A 28 3.159 -10.145 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.411 -10.589 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.212 -9.277 -4.102 1.00 0.00 H new ATOM 0 HG SER A 28 3.154 -11.350 -4.609 1.00 0.00 H new ATOM 429 N GLY A 29 3.374 -7.205 -2.764 1.00 0.00 N ATOM 430 CA GLY A 29 4.343 -6.094 -2.982 1.00 0.00 C ATOM 431 C GLY A 29 3.584 -4.829 -3.388 1.00 0.00 C ATOM 432 O GLY A 29 2.750 -4.850 -4.271 1.00 0.00 O ATOM 0 H GLY A 29 2.422 -7.019 -3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.915 -5.912 -2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.058 -6.367 -3.758 1.00 0.00 H new ATOM 436 N TYR A 30 3.866 -3.726 -2.748 1.00 0.00 N ATOM 437 CA TYR A 30 3.158 -2.461 -3.098 1.00 0.00 C ATOM 438 C TYR A 30 3.072 -2.307 -4.621 1.00 0.00 C ATOM 439 O TYR A 30 4.066 -2.367 -5.318 1.00 0.00 O ATOM 440 CB TYR A 30 4.013 -1.349 -2.480 1.00 0.00 C ATOM 441 CG TYR A 30 5.223 -1.085 -3.346 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.126 -2.119 -3.621 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.442 0.194 -3.872 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.248 -1.874 -4.424 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.563 0.439 -4.674 1.00 0.00 C ATOM 446 CZ TYR A 30 7.466 -0.594 -4.950 1.00 0.00 C ATOM 447 OH TYR A 30 8.570 -0.353 -5.740 1.00 0.00 O ATOM 0 H TYR A 30 4.554 -3.646 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 30 2.134 -2.438 -2.725 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.422 -0.439 -2.379 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.329 -1.637 -1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.958 -3.105 -3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.746 0.992 -3.659 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.944 -2.672 -4.637 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.731 1.426 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 30 8.571 0.585 -6.024 1.00 0.00 H new ATOM 457 N ALA A 31 1.891 -2.111 -5.144 1.00 0.00 N ATOM 458 CA ALA A 31 1.748 -1.954 -6.623 1.00 0.00 C ATOM 459 C ALA A 31 1.723 -0.479 -6.999 1.00 0.00 C ATOM 460 O ALA A 31 2.503 -0.018 -7.808 1.00 0.00 O ATOM 461 CB ALA A 31 0.400 -2.582 -6.972 1.00 0.00 C ATOM 0 H ALA A 31 1.021 -2.053 -4.614 1.00 0.00 H new ATOM 0 HA ALA A 31 2.577 -2.421 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.228 -2.502 -8.045 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.402 -3.633 -6.682 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.394 -2.060 -6.438 1.00 0.00 H new ATOM 467 N TYR A 32 0.811 0.258 -6.436 1.00 0.00 N ATOM 468 CA TYR A 32 0.710 1.700 -6.782 1.00 0.00 C ATOM 469 C TYR A 32 -0.393 2.364 -5.955 1.00 0.00 C ATOM 470 O TYR A 32 -0.991 1.752 -5.095 1.00 0.00 O ATOM 471 CB TYR A 32 0.345 1.706 -8.269 1.00 0.00 C ATOM 472 CG TYR A 32 -0.698 0.640 -8.548 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.057 0.936 -8.396 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.305 -0.642 -8.964 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.023 -0.043 -8.656 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.273 -1.620 -9.226 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.631 -1.320 -9.073 1.00 0.00 C ATOM 478 OH TYR A 32 -3.584 -2.285 -9.332 1.00 0.00 O ATOM 0 H TYR A 32 0.132 -0.075 -5.752 1.00 0.00 H new ATOM 0 HA TYR A 32 1.629 2.249 -6.578 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.038 2.686 -8.555 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.235 1.523 -8.872 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.361 1.922 -8.077 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.743 -0.874 -9.082 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.071 0.187 -8.535 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.971 -2.606 -9.546 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.143 -3.114 -9.612 1.00 0.00 H new ATOM 488 N CYS A 33 -0.669 3.613 -6.213 1.00 0.00 N ATOM 489 CA CYS A 33 -1.738 4.314 -5.445 1.00 0.00 C ATOM 490 C CYS A 33 -2.748 4.938 -6.410 1.00 0.00 C ATOM 491 O CYS A 33 -2.430 5.837 -7.164 1.00 0.00 O ATOM 492 CB CYS A 33 -1.013 5.397 -4.648 1.00 0.00 C ATOM 493 SG CYS A 33 -1.346 5.170 -2.883 1.00 0.00 S ATOM 0 H CYS A 33 -0.201 4.178 -6.922 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.293 3.639 -4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.059 5.346 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.346 6.384 -4.968 1.00 0.00 H new ATOM 498 N SER A 34 -3.961 4.464 -6.395 1.00 0.00 N ATOM 499 CA SER A 34 -4.994 5.024 -7.314 1.00 0.00 C ATOM 500 C SER A 34 -5.926 5.972 -6.551 1.00 0.00 C ATOM 501 O SER A 34 -5.982 5.959 -5.338 1.00 0.00 O ATOM 502 CB SER A 34 -5.762 3.808 -7.827 1.00 0.00 C ATOM 503 OG SER A 34 -7.011 3.720 -7.153 1.00 0.00 O ATOM 0 H SER A 34 -4.284 3.712 -5.786 1.00 0.00 H new ATOM 0 HA SER A 34 -4.556 5.603 -8.127 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.921 3.892 -8.902 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.182 2.901 -7.660 1.00 0.00 H new ATOM 0 HG SER A 34 -7.311 2.787 -7.141 1.00 0.00 H new ATOM 509 N GLY A 35 -6.655 6.794 -7.254 1.00 0.00 N ATOM 510 CA GLY A 35 -7.581 7.742 -6.571 1.00 0.00 C ATOM 511 C GLY A 35 -8.669 6.957 -5.836 1.00 0.00 C ATOM 512 O GLY A 35 -9.463 6.263 -6.439 1.00 0.00 O ATOM 0 H GLY A 35 -6.650 6.851 -8.272 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.027 8.363 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.033 8.414 -7.301 1.00 0.00 H new ATOM 516 N GLY A 36 -8.714 7.063 -4.536 1.00 0.00 N ATOM 517 CA GLY A 36 -9.753 6.324 -3.764 1.00 0.00 C ATOM 518 C GLY A 36 -9.078 5.375 -2.773 1.00 0.00 C ATOM 519 O GLY A 36 -9.617 5.069 -1.727 1.00 0.00 O ATOM 0 H GLY A 36 -8.077 7.629 -3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.393 7.027 -3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.393 5.761 -4.443 1.00 0.00 H new ATOM 523 N GLY A 37 -7.902 4.905 -3.090 1.00 0.00 N ATOM 524 CA GLY A 37 -7.196 3.977 -2.163 1.00 0.00 C ATOM 525 C GLY A 37 -5.948 3.419 -2.848 1.00 0.00 C ATOM 526 O GLY A 37 -5.701 3.673 -4.010 1.00 0.00 O ATOM 0 H GLY A 37 -7.400 5.124 -3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.918 4.502 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.859 3.162 -1.873 1.00 0.00 H new ATOM 530 N MET A 38 -5.159 2.659 -2.138 1.00 0.00 N ATOM 531 CA MET A 38 -3.928 2.084 -2.751 1.00 0.00 C ATOM 532 C MET A 38 -4.173 0.629 -3.159 1.00 0.00 C ATOM 533 O MET A 38 -5.128 0.009 -2.735 1.00 0.00 O ATOM 534 CB MET A 38 -2.868 2.160 -1.651 1.00 0.00 C ATOM 535 CG MET A 38 -1.474 2.151 -2.282 1.00 0.00 C ATOM 536 SD MET A 38 -0.898 0.443 -2.454 1.00 0.00 S ATOM 537 CE MET A 38 0.868 0.779 -2.259 1.00 0.00 C ATOM 0 H MET A 38 -5.314 2.412 -1.161 1.00 0.00 H new ATOM 0 HA MET A 38 -3.623 2.620 -3.650 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.006 3.066 -1.061 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.975 1.316 -0.969 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.502 2.636 -3.258 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.780 2.719 -1.663 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.409 0.396 -3.124 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.027 1.854 -2.178 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.234 0.289 -1.357 1.00 0.00 H new ATOM 547 N TYR A 39 -3.324 0.079 -3.981 1.00 0.00 N ATOM 548 CA TYR A 39 -3.518 -1.335 -4.412 1.00 0.00 C ATOM 549 C TYR A 39 -2.196 -2.100 -4.337 1.00 0.00 C ATOM 550 O TYR A 39 -1.132 -1.540 -4.512 1.00 0.00 O ATOM 551 CB TYR A 39 -4.004 -1.243 -5.856 1.00 0.00 C ATOM 552 CG TYR A 39 -5.376 -0.617 -5.878 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.520 0.759 -5.666 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.504 -1.413 -6.106 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.793 1.339 -5.682 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.777 -0.833 -6.121 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.923 0.543 -5.908 1.00 0.00 C ATOM 558 OH TYR A 39 -9.178 1.116 -5.922 1.00 0.00 O ATOM 0 H TYR A 39 -2.506 0.545 -4.373 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.226 -1.867 -3.776 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.310 -0.647 -6.449 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.037 -2.236 -6.305 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.649 1.373 -5.490 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.392 -2.475 -6.270 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.904 2.401 -5.520 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.648 -1.447 -6.297 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.851 0.425 -6.093 1.00 0.00 H new ATOM 568 N CYS A 40 -2.258 -3.378 -4.083 1.00 0.00 N ATOM 569 CA CYS A 40 -1.003 -4.183 -4.002 1.00 0.00 C ATOM 570 C CYS A 40 -1.101 -5.409 -4.915 1.00 0.00 C ATOM 571 O CYS A 40 -2.145 -5.707 -5.458 1.00 0.00 O ATOM 572 CB CYS A 40 -0.893 -4.613 -2.538 1.00 0.00 C ATOM 573 SG CYS A 40 0.854 -4.755 -2.086 1.00 0.00 S ATOM 0 H CYS A 40 -3.120 -3.900 -3.928 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.130 -3.615 -4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.389 -3.886 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.398 -5.567 -2.388 1.00 0.00 H new ATOM 578 N ASN A 41 -0.021 -6.121 -5.091 1.00 0.00 N ATOM 579 CA ASN A 41 -0.060 -7.324 -5.969 1.00 0.00 C ATOM 580 C ASN A 41 -0.280 -8.585 -5.130 1.00 0.00 C ATOM 581 O ASN A 41 -0.552 -9.622 -5.713 1.00 0.00 O ATOM 582 CB ASN A 41 1.309 -7.364 -6.649 1.00 0.00 C ATOM 583 CG ASN A 41 1.195 -6.784 -8.061 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.108 -6.529 -8.539 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.281 -6.563 -8.752 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.172 -8.493 -3.918 1.00 0.00 O ATOM 0 H ASN A 41 0.884 -5.922 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.873 -7.279 -6.693 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.033 -6.793 -6.067 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.675 -8.390 -6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.216 -6.176 -9.694 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.194 -6.777 -8.350 1.00 0.00 H new TER 593 ASN A 41