USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 490 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 42 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.052) USER MOD Set 1.2: A 43 ASN : amide:sc= 0 X(o=-0.15,f=-0.41) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= -0.179 (180deg=-0.268) USER MOD Single : A 2 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0105) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc=-0.00556 (180deg=-0.214) USER MOD Single : A 8 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=-0.38) USER MOD Single : A 13 TYR OH : rot -11:sc= 0.524 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -0.114 K(o=-0.11,f=-1.6) USER MOD Single : A 16 GLN : amide:sc= -0.697 K(o=-0.7,f=-7.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.28 USER MOD Single : A 23 ASN : amide:sc= -1.24 K(o=-1.2,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0028 USER MOD Single : A 28 ASN : amide:sc= -0.203 K(o=-0.2,f=-4.3!) USER MOD Single : A 33 SER OG : rot -100:sc= 0.484 USER MOD Single : A 34 CYS SG : rot -172:sc= -6.15! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00294 USER MOD Single : A 40 MET CE :methyl 134:sc= -0.147 (180deg=-0.618) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.249 USER MOD Single : A 54 LYS NZ :NH3+ 148:sc= -0.0239 (180deg=-0.605) USER MOD Single : A 56 ASN : amide:sc= -1.5! K(o=-1.5!,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -173:sc=-0.00118 (180deg=-0.0748) USER MOD Single : A 63 HIS : no HD1:sc= -0.0566 X(o=-0.057,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.742 3.133 -4.387 1.00 0.00 N ATOM 2 CA MET A 1 10.546 2.349 -3.986 1.00 0.00 C ATOM 3 C MET A 1 9.491 3.248 -3.311 1.00 0.00 C ATOM 4 O MET A 1 8.448 2.756 -2.856 1.00 0.00 O ATOM 5 CB MET A 1 10.969 1.173 -3.055 1.00 0.00 C ATOM 6 CG MET A 1 11.945 0.178 -3.702 1.00 0.00 C ATOM 7 SD MET A 1 12.315 -1.242 -2.652 1.00 0.00 S ATOM 8 CE MET A 1 13.451 -2.171 -3.687 1.00 0.00 C ATOM 0 H1 MET A 1 12.390 2.525 -4.928 1.00 0.00 H new ATOM 0 H2 MET A 1 11.448 3.937 -4.977 1.00 0.00 H new ATOM 0 H3 MET A 1 12.227 3.486 -3.537 1.00 0.00 H new ATOM 0 HA MET A 1 10.087 1.932 -4.882 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.429 1.583 -2.156 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.075 0.635 -2.739 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.523 -0.175 -4.643 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.874 0.695 -3.943 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.763 -3.075 -3.164 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.955 -2.443 -4.619 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.326 -1.559 -3.907 1.00 0.00 H new ATOM 18 N LYS A 2 9.767 4.570 -3.256 1.00 0.00 N ATOM 19 CA LYS A 2 8.816 5.568 -2.748 1.00 0.00 C ATOM 20 C LYS A 2 7.711 5.796 -3.795 1.00 0.00 C ATOM 21 O LYS A 2 7.935 6.466 -4.817 1.00 0.00 O ATOM 22 CB LYS A 2 9.544 6.898 -2.428 1.00 0.00 C ATOM 23 CG LYS A 2 10.671 6.781 -1.380 1.00 0.00 C ATOM 24 CD LYS A 2 11.480 8.092 -1.220 1.00 0.00 C ATOM 25 CE LYS A 2 10.647 9.278 -0.695 1.00 0.00 C ATOM 26 NZ LYS A 2 10.133 9.039 0.680 1.00 0.00 N ATOM 0 H LYS A 2 10.654 4.968 -3.563 1.00 0.00 H new ATOM 0 HA LYS A 2 8.367 5.200 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.965 7.297 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.810 7.622 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.239 6.506 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.346 5.975 -1.668 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.311 7.914 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.911 8.362 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.259 10.180 -0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.809 9.457 -1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.622 9.882 1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.487 8.224 0.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.930 8.844 1.319 1.00 0.00 H new ATOM 40 N ARG A 3 6.535 5.196 -3.547 1.00 0.00 N ATOM 41 CA ARG A 3 5.360 5.313 -4.436 1.00 0.00 C ATOM 42 C ARG A 3 4.768 6.741 -4.380 1.00 0.00 C ATOM 43 O ARG A 3 4.170 7.213 -5.356 1.00 0.00 O ATOM 44 CB ARG A 3 4.292 4.248 -4.053 1.00 0.00 C ATOM 45 CG ARG A 3 3.088 4.153 -5.026 1.00 0.00 C ATOM 46 CD ARG A 3 3.508 3.828 -6.468 1.00 0.00 C ATOM 47 NE ARG A 3 2.360 3.742 -7.386 1.00 0.00 N ATOM 48 CZ ARG A 3 2.452 3.640 -8.722 1.00 0.00 C ATOM 49 NH1 ARG A 3 3.630 3.649 -9.328 1.00 0.00 N ATOM 50 NH2 ARG A 3 1.360 3.538 -9.453 1.00 0.00 N ATOM 0 H ARG A 3 6.369 4.615 -2.725 1.00 0.00 H new ATOM 0 HA ARG A 3 5.678 5.128 -5.462 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.775 3.273 -4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.917 4.473 -3.055 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.401 3.385 -4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.544 5.097 -5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.196 4.595 -6.824 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.050 2.882 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 3 1.426 3.761 -6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.485 3.734 -8.779 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.682 3.571 -10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.444 3.537 -9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.431 3.461 -10.468 1.00 0.00 H new ATOM 64 N ALA A 4 4.968 7.414 -3.230 1.00 0.00 N ATOM 65 CA ALA A 4 4.631 8.836 -3.050 1.00 0.00 C ATOM 66 C ALA A 4 5.441 9.708 -4.027 1.00 0.00 C ATOM 67 O ALA A 4 4.875 10.554 -4.725 1.00 0.00 O ATOM 68 CB ALA A 4 4.889 9.258 -1.595 1.00 0.00 C ATOM 0 H ALA A 4 5.370 6.983 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 4 3.573 8.979 -3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.637 10.311 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.273 8.657 -0.927 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.941 9.106 -1.353 1.00 0.00 H new ATOM 74 N ALA A 5 6.766 9.442 -4.092 1.00 0.00 N ATOM 75 CA ALA A 5 7.702 10.143 -5.000 1.00 0.00 C ATOM 76 C ALA A 5 7.356 9.875 -6.472 1.00 0.00 C ATOM 77 O ALA A 5 7.471 10.770 -7.310 1.00 0.00 O ATOM 78 CB ALA A 5 9.148 9.722 -4.713 1.00 0.00 C ATOM 0 H ALA A 5 7.217 8.733 -3.514 1.00 0.00 H new ATOM 0 HA ALA A 5 7.603 11.213 -4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.821 10.248 -5.390 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.402 9.972 -3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.250 8.647 -4.862 1.00 0.00 H new ATOM 84 N ALA A 6 6.917 8.631 -6.753 1.00 0.00 N ATOM 85 CA ALA A 6 6.451 8.213 -8.088 1.00 0.00 C ATOM 86 C ALA A 6 5.281 9.089 -8.556 1.00 0.00 C ATOM 87 O ALA A 6 5.301 9.613 -9.665 1.00 0.00 O ATOM 88 CB ALA A 6 6.050 6.728 -8.074 1.00 0.00 C ATOM 0 H ALA A 6 6.876 7.887 -6.057 1.00 0.00 H new ATOM 0 HA ALA A 6 7.271 8.342 -8.795 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.708 6.434 -9.066 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.911 6.121 -7.792 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.247 6.575 -7.353 1.00 0.00 H new ATOM 94 N LYS A 7 4.298 9.277 -7.655 1.00 0.00 N ATOM 95 CA LYS A 7 3.099 10.106 -7.912 1.00 0.00 C ATOM 96 C LYS A 7 3.438 11.602 -8.003 1.00 0.00 C ATOM 97 O LYS A 7 2.745 12.332 -8.699 1.00 0.00 O ATOM 98 CB LYS A 7 2.027 9.869 -6.818 1.00 0.00 C ATOM 99 CG LYS A 7 1.405 8.456 -6.829 1.00 0.00 C ATOM 100 CD LYS A 7 0.700 8.127 -8.168 1.00 0.00 C ATOM 101 CE LYS A 7 -0.022 6.775 -8.133 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.106 6.753 -7.115 1.00 0.00 N ATOM 0 H LYS A 7 4.311 8.858 -6.725 1.00 0.00 H new ATOM 0 HA LYS A 7 2.700 9.799 -8.879 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.477 10.047 -5.841 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.231 10.604 -6.941 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.185 7.718 -6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.686 8.373 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.018 8.913 -8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.437 8.121 -8.971 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.442 6.562 -9.116 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.697 5.985 -7.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.708 5.919 -7.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.688 6.710 -6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.681 7.615 -7.202 1.00 0.00 H new ATOM 116 N HIS A 8 4.497 12.036 -7.292 1.00 0.00 N ATOM 117 CA HIS A 8 4.983 13.437 -7.347 1.00 0.00 C ATOM 118 C HIS A 8 5.612 13.735 -8.723 1.00 0.00 C ATOM 119 O HIS A 8 5.529 14.854 -9.225 1.00 0.00 O ATOM 120 CB HIS A 8 6.011 13.715 -6.216 1.00 0.00 C ATOM 121 CG HIS A 8 5.459 13.612 -4.812 1.00 0.00 C ATOM 122 ND1 HIS A 8 6.219 13.228 -3.724 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.218 13.861 -4.321 1.00 0.00 C ATOM 124 CE1 HIS A 8 5.471 13.248 -2.636 1.00 0.00 C ATOM 125 NE2 HIS A 8 4.256 13.627 -2.973 1.00 0.00 N ATOM 0 H HIS A 8 5.037 11.436 -6.669 1.00 0.00 H new ATOM 0 HA HIS A 8 4.127 14.096 -7.200 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.839 13.013 -6.317 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.422 14.715 -6.356 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.359 14.184 -4.890 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.800 12.996 -1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.469 13.730 -2.332 1.00 0.00 H new ATOM 134 N LEU A 9 6.237 12.705 -9.317 1.00 0.00 N ATOM 135 CA LEU A 9 6.858 12.790 -10.654 1.00 0.00 C ATOM 136 C LEU A 9 5.790 12.770 -11.756 1.00 0.00 C ATOM 137 O LEU A 9 5.869 13.555 -12.693 1.00 0.00 O ATOM 138 CB LEU A 9 7.897 11.638 -10.844 1.00 0.00 C ATOM 139 CG LEU A 9 9.381 11.983 -10.504 1.00 0.00 C ATOM 140 CD1 LEU A 9 9.982 12.911 -11.572 1.00 0.00 C ATOM 141 CD2 LEU A 9 9.516 12.598 -9.098 1.00 0.00 C ATOM 0 H LEU A 9 6.327 11.786 -8.884 1.00 0.00 H new ATOM 0 HA LEU A 9 7.389 13.739 -10.731 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.591 10.795 -10.224 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.852 11.304 -11.881 1.00 0.00 H new ATOM 0 HG LEU A 9 9.944 11.050 -10.504 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.017 13.139 -11.316 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.949 12.417 -12.543 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.407 13.836 -11.616 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.564 12.824 -8.899 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.930 13.516 -9.044 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.150 11.890 -8.354 1.00 0.00 H new ATOM 153 N ILE A 10 4.798 11.870 -11.620 1.00 0.00 N ATOM 154 CA ILE A 10 3.653 11.782 -12.554 1.00 0.00 C ATOM 155 C ILE A 10 2.866 13.114 -12.544 1.00 0.00 C ATOM 156 O ILE A 10 2.434 13.589 -13.582 1.00 0.00 O ATOM 157 CB ILE A 10 2.698 10.577 -12.189 1.00 0.00 C ATOM 158 CG1 ILE A 10 3.484 9.220 -12.211 1.00 0.00 C ATOM 159 CG2 ILE A 10 1.469 10.513 -13.137 1.00 0.00 C ATOM 160 CD1 ILE A 10 2.711 8.023 -11.675 1.00 0.00 C ATOM 0 H ILE A 10 4.765 11.185 -10.865 1.00 0.00 H new ATOM 0 HA ILE A 10 4.044 11.600 -13.555 1.00 0.00 H new ATOM 0 HB ILE A 10 2.327 10.747 -11.178 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.787 9.009 -13.237 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.397 9.336 -11.627 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.835 9.672 -12.855 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.899 11.439 -13.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.809 10.383 -14.165 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.336 7.132 -11.731 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.431 8.206 -10.638 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.812 7.873 -12.273 1.00 0.00 H new ATOM 172 N GLU A 11 2.730 13.692 -11.337 1.00 0.00 N ATOM 173 CA GLU A 11 2.152 15.034 -11.085 1.00 0.00 C ATOM 174 C GLU A 11 2.907 16.124 -11.879 1.00 0.00 C ATOM 175 O GLU A 11 2.283 16.948 -12.571 1.00 0.00 O ATOM 176 CB GLU A 11 2.203 15.299 -9.534 1.00 0.00 C ATOM 177 CG GLU A 11 2.264 16.770 -9.046 1.00 0.00 C ATOM 178 CD GLU A 11 1.040 17.626 -9.397 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.104 17.171 -9.202 1.00 0.00 O ATOM 180 OE2 GLU A 11 1.219 18.771 -9.847 1.00 0.00 O ATOM 0 H GLU A 11 3.028 13.227 -10.479 1.00 0.00 H new ATOM 0 HA GLU A 11 1.118 15.070 -11.427 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.323 14.836 -9.087 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.074 14.779 -9.135 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.390 16.772 -7.963 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.151 17.241 -9.471 1.00 0.00 H new ATOM 187 N ARG A 12 4.252 16.096 -11.785 1.00 0.00 N ATOM 188 CA ARG A 12 5.126 17.127 -12.386 1.00 0.00 C ATOM 189 C ARG A 12 5.243 16.991 -13.913 1.00 0.00 C ATOM 190 O ARG A 12 5.393 18.001 -14.594 1.00 0.00 O ATOM 191 CB ARG A 12 6.529 17.135 -11.703 1.00 0.00 C ATOM 192 CG ARG A 12 6.511 17.747 -10.277 1.00 0.00 C ATOM 193 CD ARG A 12 7.883 18.261 -9.802 1.00 0.00 C ATOM 194 NE ARG A 12 8.881 17.184 -9.672 1.00 0.00 N ATOM 195 CZ ARG A 12 9.200 16.551 -8.528 1.00 0.00 C ATOM 196 NH1 ARG A 12 8.487 16.727 -7.422 1.00 0.00 N ATOM 197 NH2 ARG A 12 10.207 15.709 -8.517 1.00 0.00 N ATOM 0 H ARG A 12 4.762 15.362 -11.293 1.00 0.00 H new ATOM 0 HA ARG A 12 4.651 18.091 -12.202 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.905 16.113 -11.648 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.225 17.698 -12.324 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.798 18.571 -10.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.152 16.995 -9.574 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.250 19.008 -10.506 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.766 18.760 -8.840 1.00 0.00 H new ATOM 0 HE ARG A 12 9.370 16.895 -10.519 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.681 17.352 -7.429 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.746 16.238 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.740 15.540 -9.370 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.457 15.224 -7.655 1.00 0.00 H new ATOM 211 N TYR A 13 5.167 15.752 -14.439 1.00 0.00 N ATOM 212 CA TYR A 13 5.187 15.492 -15.898 1.00 0.00 C ATOM 213 C TYR A 13 3.819 15.838 -16.526 1.00 0.00 C ATOM 214 O TYR A 13 3.762 16.428 -17.599 1.00 0.00 O ATOM 215 CB TYR A 13 5.587 14.019 -16.216 1.00 0.00 C ATOM 216 CG TYR A 13 7.097 13.733 -16.148 1.00 0.00 C ATOM 217 CD1 TYR A 13 7.972 14.291 -17.088 1.00 0.00 C ATOM 218 CD2 TYR A 13 7.648 12.910 -15.163 1.00 0.00 C ATOM 219 CE1 TYR A 13 9.328 14.040 -17.040 1.00 0.00 C ATOM 220 CE2 TYR A 13 9.001 12.663 -15.114 1.00 0.00 C ATOM 221 CZ TYR A 13 9.834 13.223 -16.054 1.00 0.00 C ATOM 222 OH TYR A 13 11.180 12.973 -16.001 1.00 0.00 O ATOM 0 H TYR A 13 5.091 14.908 -13.872 1.00 0.00 H new ATOM 0 HA TYR A 13 5.947 16.137 -16.340 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.074 13.359 -15.517 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.228 13.767 -17.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.578 14.930 -17.865 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.000 12.459 -14.426 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.988 14.482 -17.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.408 12.031 -14.339 1.00 0.00 H new ATOM 0 HH TYR A 13 11.605 13.294 -16.824 1.00 0.00 H new ATOM 232 N TYR A 14 2.736 15.489 -15.815 1.00 0.00 N ATOM 233 CA TYR A 14 1.342 15.768 -16.236 1.00 0.00 C ATOM 234 C TYR A 14 1.118 17.277 -16.439 1.00 0.00 C ATOM 235 O TYR A 14 0.642 17.708 -17.493 1.00 0.00 O ATOM 236 CB TYR A 14 0.361 15.211 -15.167 1.00 0.00 C ATOM 237 CG TYR A 14 -1.121 15.599 -15.344 1.00 0.00 C ATOM 238 CD1 TYR A 14 -1.901 15.036 -16.350 1.00 0.00 C ATOM 239 CD2 TYR A 14 -1.727 16.532 -14.498 1.00 0.00 C ATOM 240 CE1 TYR A 14 -3.225 15.389 -16.502 1.00 0.00 C ATOM 241 CE2 TYR A 14 -3.049 16.887 -14.649 1.00 0.00 C ATOM 242 CZ TYR A 14 -3.796 16.314 -15.651 1.00 0.00 C ATOM 243 OH TYR A 14 -5.120 16.667 -15.805 1.00 0.00 O ATOM 0 H TYR A 14 2.797 15.000 -14.922 1.00 0.00 H new ATOM 0 HA TYR A 14 1.156 15.275 -17.190 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.434 14.123 -15.167 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.691 15.553 -14.186 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.463 14.312 -17.021 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.146 16.985 -13.708 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.816 14.942 -17.287 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.496 17.611 -13.984 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.364 17.328 -15.124 1.00 0.00 H new ATOM 253 N HIS A 15 1.490 18.055 -15.407 1.00 0.00 N ATOM 254 CA HIS A 15 1.354 19.525 -15.403 1.00 0.00 C ATOM 255 C HIS A 15 2.436 20.201 -16.251 1.00 0.00 C ATOM 256 O HIS A 15 2.263 21.343 -16.641 1.00 0.00 O ATOM 257 CB HIS A 15 1.311 20.080 -13.955 1.00 0.00 C ATOM 258 CG HIS A 15 -0.004 19.816 -13.268 1.00 0.00 C ATOM 259 ND1 HIS A 15 -0.171 18.884 -12.277 1.00 0.00 N ATOM 260 CD2 HIS A 15 -1.220 20.373 -13.454 1.00 0.00 C ATOM 261 CE1 HIS A 15 -1.427 18.887 -11.880 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.083 19.783 -12.581 1.00 0.00 N ATOM 0 H HIS A 15 1.895 17.682 -14.549 1.00 0.00 H new ATOM 0 HA HIS A 15 0.400 19.769 -15.870 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.116 19.630 -13.374 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.495 21.154 -13.977 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.563 18.282 -11.905 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.464 21.147 -14.167 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.846 18.259 -11.108 1.00 0.00 H new ATOM 271 N GLN A 16 3.560 19.501 -16.507 1.00 0.00 N ATOM 272 CA GLN A 16 4.572 19.945 -17.497 1.00 0.00 C ATOM 273 C GLN A 16 3.960 19.991 -18.913 1.00 0.00 C ATOM 274 O GLN A 16 4.294 20.855 -19.721 1.00 0.00 O ATOM 275 CB GLN A 16 5.800 18.990 -17.479 1.00 0.00 C ATOM 276 CG GLN A 16 6.829 19.193 -18.600 1.00 0.00 C ATOM 277 CD GLN A 16 7.968 18.174 -18.560 1.00 0.00 C ATOM 278 OE1 GLN A 16 8.983 18.410 -17.940 1.00 0.00 O ATOM 279 NE2 GLN A 16 7.789 17.026 -19.194 1.00 0.00 N ATOM 0 H GLN A 16 3.793 18.623 -16.042 1.00 0.00 H new ATOM 0 HA GLN A 16 4.901 20.948 -17.226 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.309 19.103 -16.522 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.437 17.963 -17.528 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.325 19.128 -19.564 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.245 20.198 -18.525 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.924 16.856 -19.707 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.516 16.311 -19.169 1.00 0.00 H new ATOM 288 N LEU A 17 3.065 19.041 -19.194 1.00 0.00 N ATOM 289 CA LEU A 17 2.454 18.869 -20.525 1.00 0.00 C ATOM 290 C LEU A 17 1.153 19.693 -20.690 1.00 0.00 C ATOM 291 O LEU A 17 0.917 20.275 -21.756 1.00 0.00 O ATOM 292 CB LEU A 17 2.201 17.361 -20.743 1.00 0.00 C ATOM 293 CG LEU A 17 3.481 16.459 -20.710 1.00 0.00 C ATOM 294 CD1 LEU A 17 3.119 14.964 -20.605 1.00 0.00 C ATOM 295 CD2 LEU A 17 4.398 16.738 -21.923 1.00 0.00 C ATOM 0 H LEU A 17 2.739 18.363 -18.505 1.00 0.00 H new ATOM 0 HA LEU A 17 3.137 19.249 -21.284 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.509 17.010 -19.977 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.706 17.227 -21.705 1.00 0.00 H new ATOM 0 HG LEU A 17 4.040 16.719 -19.811 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.032 14.369 -20.585 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.552 14.790 -19.690 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.516 14.674 -21.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.277 16.096 -21.870 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.854 16.533 -22.845 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.710 17.782 -21.910 1.00 0.00 H new ATOM 307 N THR A 18 0.318 19.736 -19.634 1.00 0.00 N ATOM 308 CA THR A 18 -0.967 20.467 -19.655 1.00 0.00 C ATOM 309 C THR A 18 -0.745 21.987 -19.492 1.00 0.00 C ATOM 310 O THR A 18 -1.210 22.782 -20.317 1.00 0.00 O ATOM 311 CB THR A 18 -1.935 19.953 -18.535 1.00 0.00 C ATOM 312 OG1 THR A 18 -1.271 19.991 -17.260 1.00 0.00 O ATOM 313 CG2 THR A 18 -2.434 18.524 -18.802 1.00 0.00 C ATOM 0 H THR A 18 0.512 19.269 -18.748 1.00 0.00 H new ATOM 0 HA THR A 18 -1.426 20.279 -20.625 1.00 0.00 H new ATOM 0 HB THR A 18 -2.802 20.614 -18.533 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.881 19.670 -16.564 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.101 18.215 -17.997 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.972 18.498 -19.750 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.583 17.844 -18.849 1.00 0.00 H new ATOM 321 N GLU A 19 -0.023 22.370 -18.421 1.00 0.00 N ATOM 322 CA GLU A 19 0.213 23.787 -18.061 1.00 0.00 C ATOM 323 C GLU A 19 1.517 24.287 -18.704 1.00 0.00 C ATOM 324 O GLU A 19 1.554 25.327 -19.372 1.00 0.00 O ATOM 325 CB GLU A 19 0.314 23.935 -16.509 1.00 0.00 C ATOM 326 CG GLU A 19 -0.802 23.240 -15.708 1.00 0.00 C ATOM 327 CD GLU A 19 -2.217 23.719 -16.062 1.00 0.00 C ATOM 328 OE1 GLU A 19 -2.550 24.890 -15.766 1.00 0.00 O ATOM 329 OE2 GLU A 19 -3.017 22.922 -16.604 1.00 0.00 O ATOM 0 H GLU A 19 0.414 21.708 -17.780 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.622 24.382 -18.429 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.275 23.535 -16.184 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.310 24.996 -16.261 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.741 22.165 -15.877 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.629 23.406 -14.645 1.00 0.00 H new ATOM 336 N GLY A 20 2.581 23.502 -18.489 1.00 0.00 N ATOM 337 CA GLY A 20 3.933 23.865 -18.861 1.00 0.00 C ATOM 338 C GLY A 20 4.683 24.475 -17.708 1.00 0.00 C ATOM 339 O GLY A 20 4.909 23.813 -16.689 1.00 0.00 O ATOM 0 H GLY A 20 2.514 22.586 -18.045 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.464 22.980 -19.213 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.905 24.571 -19.691 1.00 0.00 H new ATOM 343 N CYS A 21 5.067 25.743 -17.874 1.00 0.00 N ATOM 344 CA CYS A 21 5.784 26.507 -16.838 1.00 0.00 C ATOM 345 C CYS A 21 5.597 28.025 -17.001 1.00 0.00 C ATOM 346 O CYS A 21 6.114 28.793 -16.187 1.00 0.00 O ATOM 347 CB CYS A 21 7.285 26.145 -16.929 1.00 0.00 C ATOM 348 SG CYS A 21 7.951 26.221 -18.621 1.00 0.00 S ATOM 0 H CYS A 21 4.892 26.273 -18.728 1.00 0.00 H new ATOM 0 HA CYS A 21 5.377 26.243 -15.862 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.853 26.824 -16.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.432 25.140 -16.534 1.00 0.00 H new ATOM 353 N GLY A 22 4.867 28.468 -18.043 1.00 0.00 N ATOM 354 CA GLY A 22 4.686 29.903 -18.322 1.00 0.00 C ATOM 355 C GLY A 22 5.892 30.558 -19.008 1.00 0.00 C ATOM 356 O GLY A 22 5.729 31.476 -19.805 1.00 0.00 O ATOM 0 H GLY A 22 4.394 27.852 -18.704 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.807 30.033 -18.953 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.486 30.423 -17.385 1.00 0.00 H new ATOM 360 N ASN A 23 7.104 30.086 -18.665 1.00 0.00 N ATOM 361 CA ASN A 23 8.374 30.685 -19.079 1.00 0.00 C ATOM 362 C ASN A 23 8.645 30.437 -20.577 1.00 0.00 C ATOM 363 O ASN A 23 8.642 29.280 -21.032 1.00 0.00 O ATOM 364 CB ASN A 23 9.516 30.106 -18.210 1.00 0.00 C ATOM 365 CG ASN A 23 10.823 30.899 -18.304 1.00 0.00 C ATOM 366 OD1 ASN A 23 11.039 31.861 -17.572 1.00 0.00 O ATOM 367 ND2 ASN A 23 11.706 30.489 -19.181 1.00 0.00 N ATOM 0 H ASN A 23 7.224 29.259 -18.080 1.00 0.00 H new ATOM 0 HA ASN A 23 8.321 31.764 -18.934 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.191 30.079 -17.170 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.704 29.076 -18.512 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.600 30.972 -19.269 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.499 29.687 -19.776 1.00 0.00 H new ATOM 374 N GLU A 24 8.877 31.541 -21.316 1.00 0.00 N ATOM 375 CA GLU A 24 9.134 31.533 -22.766 1.00 0.00 C ATOM 376 C GLU A 24 10.465 30.822 -23.100 1.00 0.00 C ATOM 377 O GLU A 24 10.551 30.060 -24.077 1.00 0.00 O ATOM 378 CB GLU A 24 9.151 32.998 -23.284 1.00 0.00 C ATOM 379 CG GLU A 24 9.303 33.153 -24.812 1.00 0.00 C ATOM 380 CD GLU A 24 9.397 34.625 -25.250 1.00 0.00 C ATOM 381 OE1 GLU A 24 8.348 35.295 -25.357 1.00 0.00 O ATOM 382 OE2 GLU A 24 10.524 35.131 -25.459 1.00 0.00 O ATOM 0 H GLU A 24 8.891 32.478 -20.913 1.00 0.00 H new ATOM 0 HA GLU A 24 8.339 30.977 -23.262 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.227 33.486 -22.976 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.969 33.529 -22.798 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.197 32.622 -25.140 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.453 32.684 -25.308 1.00 0.00 H new ATOM 389 N ALA A 25 11.490 31.073 -22.264 1.00 0.00 N ATOM 390 CA ALA A 25 12.827 30.473 -22.405 1.00 0.00 C ATOM 391 C ALA A 25 12.823 29.042 -21.839 1.00 0.00 C ATOM 392 O ALA A 25 13.297 28.788 -20.727 1.00 0.00 O ATOM 393 CB ALA A 25 13.888 31.369 -21.731 1.00 0.00 C ATOM 0 H ALA A 25 11.411 31.703 -21.466 1.00 0.00 H new ATOM 0 HA ALA A 25 13.089 30.405 -23.461 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.872 30.914 -21.842 1.00 0.00 H new ATOM 0 HB2 ALA A 25 13.887 32.352 -22.203 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.655 31.475 -20.671 1.00 0.00 H new ATOM 399 N CYS A 26 12.191 28.131 -22.580 1.00 0.00 N ATOM 400 CA CYS A 26 12.127 26.709 -22.232 1.00 0.00 C ATOM 401 C CYS A 26 12.398 25.870 -23.499 1.00 0.00 C ATOM 402 O CYS A 26 11.563 25.818 -24.407 1.00 0.00 O ATOM 403 CB CYS A 26 10.756 26.373 -21.596 1.00 0.00 C ATOM 404 SG CYS A 26 10.671 24.687 -20.915 1.00 0.00 S ATOM 0 H CYS A 26 11.704 28.360 -23.447 1.00 0.00 H new ATOM 0 HA CYS A 26 12.889 26.469 -21.491 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.547 27.089 -20.801 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.976 26.494 -22.347 1.00 0.00 H new ATOM 409 N THR A 27 13.589 25.244 -23.549 1.00 0.00 N ATOM 410 CA THR A 27 14.113 24.530 -24.734 1.00 0.00 C ATOM 411 C THR A 27 13.614 23.064 -24.842 1.00 0.00 C ATOM 412 O THR A 27 13.908 22.380 -25.836 1.00 0.00 O ATOM 413 CB THR A 27 15.677 24.556 -24.704 1.00 0.00 C ATOM 414 OG1 THR A 27 16.150 24.016 -23.458 1.00 0.00 O ATOM 415 CG2 THR A 27 16.237 25.983 -24.880 1.00 0.00 C ATOM 0 H THR A 27 14.227 25.219 -22.754 1.00 0.00 H new ATOM 0 HA THR A 27 13.734 25.051 -25.613 1.00 0.00 H new ATOM 0 HB THR A 27 16.028 23.949 -25.539 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.130 24.033 -23.445 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.326 25.952 -24.853 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.909 26.387 -25.838 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.872 26.619 -24.074 1.00 0.00 H new ATOM 423 N ASN A 28 12.872 22.586 -23.826 1.00 0.00 N ATOM 424 CA ASN A 28 12.342 21.209 -23.799 1.00 0.00 C ATOM 425 C ASN A 28 11.036 21.116 -24.607 1.00 0.00 C ATOM 426 O ASN A 28 10.011 21.676 -24.211 1.00 0.00 O ATOM 427 CB ASN A 28 12.113 20.740 -22.341 1.00 0.00 C ATOM 428 CG ASN A 28 11.520 19.327 -22.209 1.00 0.00 C ATOM 429 OD1 ASN A 28 11.744 18.453 -23.049 1.00 0.00 O ATOM 430 ND2 ASN A 28 10.776 19.087 -21.135 1.00 0.00 N ATOM 0 H ASN A 28 12.624 23.139 -23.005 1.00 0.00 H new ATOM 0 HA ASN A 28 13.079 20.551 -24.259 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.064 20.772 -21.809 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.447 21.447 -21.846 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.374 18.161 -20.990 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.607 19.829 -20.456 1.00 0.00 H new ATOM 437 N GLU A 29 11.099 20.391 -25.730 1.00 0.00 N ATOM 438 CA GLU A 29 9.940 20.121 -26.615 1.00 0.00 C ATOM 439 C GLU A 29 8.856 19.279 -25.909 1.00 0.00 C ATOM 440 O GLU A 29 7.705 19.307 -26.319 1.00 0.00 O ATOM 441 CB GLU A 29 10.379 19.412 -27.931 1.00 0.00 C ATOM 442 CG GLU A 29 11.015 18.005 -27.778 1.00 0.00 C ATOM 443 CD GLU A 29 12.463 18.028 -27.245 1.00 0.00 C ATOM 444 OE1 GLU A 29 13.399 18.167 -28.063 1.00 0.00 O ATOM 445 OE2 GLU A 29 12.667 17.926 -26.015 1.00 0.00 O ATOM 0 H GLU A 29 11.965 19.966 -26.062 1.00 0.00 H new ATOM 0 HA GLU A 29 9.512 21.092 -26.863 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.507 19.324 -28.579 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.093 20.056 -28.444 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.399 17.410 -27.103 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.002 17.504 -28.746 1.00 0.00 H new ATOM 452 N PHE A 30 9.241 18.533 -24.849 1.00 0.00 N ATOM 453 CA PHE A 30 8.302 17.744 -24.012 1.00 0.00 C ATOM 454 C PHE A 30 7.732 18.588 -22.848 1.00 0.00 C ATOM 455 O PHE A 30 7.370 18.050 -21.799 1.00 0.00 O ATOM 456 CB PHE A 30 9.014 16.473 -23.469 1.00 0.00 C ATOM 457 CG PHE A 30 9.379 15.465 -24.558 1.00 0.00 C ATOM 458 CD1 PHE A 30 8.387 14.691 -25.168 1.00 0.00 C ATOM 459 CD2 PHE A 30 10.698 15.295 -24.977 1.00 0.00 C ATOM 460 CE1 PHE A 30 8.708 13.780 -26.157 1.00 0.00 C ATOM 461 CE2 PHE A 30 11.016 14.382 -25.966 1.00 0.00 C ATOM 462 CZ PHE A 30 10.023 13.626 -26.554 1.00 0.00 C ATOM 0 H PHE A 30 10.213 18.459 -24.547 1.00 0.00 H new ATOM 0 HA PHE A 30 7.462 17.442 -24.638 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.921 16.771 -22.943 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.367 15.988 -22.739 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.357 14.806 -24.863 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.481 15.884 -24.523 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.931 13.189 -26.619 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.043 14.261 -26.278 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.273 12.913 -27.325 1.00 0.00 H new ATOM 472 N CYS A 31 7.632 19.908 -23.051 1.00 0.00 N ATOM 473 CA CYS A 31 7.069 20.838 -22.060 1.00 0.00 C ATOM 474 C CYS A 31 6.209 21.877 -22.762 1.00 0.00 C ATOM 475 O CYS A 31 6.599 22.366 -23.813 1.00 0.00 O ATOM 476 CB CYS A 31 8.185 21.568 -21.300 1.00 0.00 C ATOM 477 SG CYS A 31 7.559 22.692 -20.012 1.00 0.00 S ATOM 0 H CYS A 31 7.940 20.364 -23.910 1.00 0.00 H new ATOM 0 HA CYS A 31 6.471 20.259 -21.356 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.845 20.832 -20.841 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.786 22.137 -22.009 1.00 0.00 H new ATOM 482 N ALA A 32 5.059 22.218 -22.170 1.00 0.00 N ATOM 483 CA ALA A 32 4.215 23.317 -22.644 1.00 0.00 C ATOM 484 C ALA A 32 4.872 24.655 -22.282 1.00 0.00 C ATOM 485 O ALA A 32 5.797 24.687 -21.447 1.00 0.00 O ATOM 486 CB ALA A 32 2.787 23.180 -22.082 1.00 0.00 C ATOM 0 H ALA A 32 4.689 21.739 -21.349 1.00 0.00 H new ATOM 0 HA ALA A 32 4.124 23.278 -23.729 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.173 24.005 -22.444 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.356 22.235 -22.411 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.821 23.204 -20.993 1.00 0.00 H new ATOM 492 N SER A 33 4.406 25.733 -22.949 1.00 0.00 N ATOM 493 CA SER A 33 5.035 27.079 -22.934 1.00 0.00 C ATOM 494 C SER A 33 6.332 27.102 -23.789 1.00 0.00 C ATOM 495 O SER A 33 7.024 28.128 -23.849 1.00 0.00 O ATOM 496 CB SER A 33 5.311 27.592 -21.488 1.00 0.00 C ATOM 497 OG SER A 33 4.180 27.401 -20.646 1.00 0.00 O ATOM 0 H SER A 33 3.565 25.695 -23.526 1.00 0.00 H new ATOM 0 HA SER A 33 4.316 27.765 -23.382 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.170 27.066 -21.071 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.569 28.650 -21.519 1.00 0.00 H new ATOM 0 HG SER A 33 3.689 28.245 -20.561 1.00 0.00 H new ATOM 503 N CYS A 34 6.641 25.963 -24.454 1.00 0.00 N ATOM 504 CA CYS A 34 7.774 25.837 -25.388 1.00 0.00 C ATOM 505 C CYS A 34 7.268 25.915 -26.849 1.00 0.00 C ATOM 506 O CYS A 34 6.228 25.328 -27.156 1.00 0.00 O ATOM 507 CB CYS A 34 8.492 24.497 -25.135 1.00 0.00 C ATOM 508 SG CYS A 34 9.029 24.287 -23.423 1.00 0.00 S ATOM 0 H CYS A 34 6.104 25.102 -24.353 1.00 0.00 H new ATOM 0 HA CYS A 34 8.476 26.655 -25.225 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.824 23.678 -25.402 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.359 24.428 -25.792 1.00 0.00 H new ATOM 0 HG CYS A 34 9.774 23.226 -23.329 1.00 0.00 H new ATOM 514 N PRO A 35 8.002 26.628 -27.768 1.00 0.00 N ATOM 515 CA PRO A 35 7.621 26.758 -29.209 1.00 0.00 C ATOM 516 C PRO A 35 7.458 25.398 -29.925 1.00 0.00 C ATOM 517 O PRO A 35 6.550 25.215 -30.737 1.00 0.00 O ATOM 518 CB PRO A 35 8.803 27.560 -29.829 1.00 0.00 C ATOM 519 CG PRO A 35 9.426 28.282 -28.673 1.00 0.00 C ATOM 520 CD PRO A 35 9.251 27.378 -27.473 1.00 0.00 C ATOM 0 HA PRO A 35 6.650 27.241 -29.318 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.520 26.897 -30.313 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.451 28.259 -30.588 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.481 28.482 -28.861 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.944 29.246 -28.509 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.101 26.706 -27.352 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.164 27.952 -26.550 1.00 0.00 H new ATOM 528 N THR A 36 8.351 24.456 -29.592 1.00 0.00 N ATOM 529 CA THR A 36 8.471 23.153 -30.271 1.00 0.00 C ATOM 530 C THR A 36 7.571 22.062 -29.651 1.00 0.00 C ATOM 531 O THR A 36 7.663 20.885 -30.034 1.00 0.00 O ATOM 532 CB THR A 36 9.960 22.701 -30.223 1.00 0.00 C ATOM 533 OG1 THR A 36 10.403 22.674 -28.856 1.00 0.00 O ATOM 534 CG2 THR A 36 10.873 23.640 -31.038 1.00 0.00 C ATOM 0 H THR A 36 9.021 24.577 -28.833 1.00 0.00 H new ATOM 0 HA THR A 36 8.134 23.283 -31.300 1.00 0.00 H new ATOM 0 HB THR A 36 10.024 21.707 -30.666 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.340 22.388 -28.821 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.903 23.288 -30.978 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.552 23.646 -32.080 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.810 24.650 -30.633 1.00 0.00 H new ATOM 542 N PHE A 37 6.690 22.457 -28.715 1.00 0.00 N ATOM 543 CA PHE A 37 5.766 21.528 -28.039 1.00 0.00 C ATOM 544 C PHE A 37 4.525 21.268 -28.900 1.00 0.00 C ATOM 545 O PHE A 37 3.987 22.191 -29.534 1.00 0.00 O ATOM 546 CB PHE A 37 5.349 22.091 -26.666 1.00 0.00 C ATOM 547 CG PHE A 37 4.380 21.206 -25.863 1.00 0.00 C ATOM 548 CD1 PHE A 37 4.781 19.956 -25.391 1.00 0.00 C ATOM 549 CD2 PHE A 37 3.084 21.626 -25.575 1.00 0.00 C ATOM 550 CE1 PHE A 37 3.927 19.164 -24.659 1.00 0.00 C ATOM 551 CE2 PHE A 37 2.234 20.833 -24.837 1.00 0.00 C ATOM 552 CZ PHE A 37 2.652 19.603 -24.381 1.00 0.00 C ATOM 0 H PHE A 37 6.598 23.425 -28.407 1.00 0.00 H new ATOM 0 HA PHE A 37 6.286 20.582 -27.891 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.247 22.253 -26.070 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.886 23.066 -26.816 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.780 19.604 -25.604 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.741 22.585 -25.935 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.256 18.199 -24.303 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.235 21.177 -24.615 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.980 18.983 -23.806 1.00 0.00 H new ATOM 562 N LEU A 38 4.090 20.002 -28.917 1.00 0.00 N ATOM 563 CA LEU A 38 2.821 19.588 -29.515 1.00 0.00 C ATOM 564 C LEU A 38 1.807 19.400 -28.377 1.00 0.00 C ATOM 565 O LEU A 38 2.026 18.557 -27.492 1.00 0.00 O ATOM 566 CB LEU A 38 3.008 18.271 -30.316 1.00 0.00 C ATOM 567 CG LEU A 38 1.783 17.812 -31.169 1.00 0.00 C ATOM 568 CD1 LEU A 38 1.396 18.881 -32.222 1.00 0.00 C ATOM 569 CD2 LEU A 38 2.050 16.440 -31.839 1.00 0.00 C ATOM 0 H LEU A 38 4.618 19.230 -28.510 1.00 0.00 H new ATOM 0 HA LEU A 38 2.460 20.344 -30.212 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.864 18.391 -30.980 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.257 17.474 -29.615 1.00 0.00 H new ATOM 0 HG LEU A 38 0.937 17.694 -30.492 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.540 18.530 -32.799 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.137 19.812 -31.717 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.239 19.054 -32.892 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.180 16.146 -32.426 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.919 16.517 -32.492 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.239 15.690 -31.071 1.00 0.00 H new ATOM 581 N ARG A 39 0.722 20.201 -28.404 1.00 0.00 N ATOM 582 CA ARG A 39 -0.266 20.277 -27.312 1.00 0.00 C ATOM 583 C ARG A 39 -0.910 18.917 -26.991 1.00 0.00 C ATOM 584 O ARG A 39 -1.455 18.254 -27.881 1.00 0.00 O ATOM 585 CB ARG A 39 -1.370 21.327 -27.633 1.00 0.00 C ATOM 586 CG ARG A 39 -0.966 22.794 -27.409 1.00 0.00 C ATOM 587 CD ARG A 39 -0.588 23.074 -25.943 1.00 0.00 C ATOM 588 NE ARG A 39 -1.586 22.531 -24.989 1.00 0.00 N ATOM 589 CZ ARG A 39 -1.416 22.414 -23.661 1.00 0.00 C ATOM 590 NH1 ARG A 39 -0.341 22.921 -23.065 1.00 0.00 N ATOM 591 NH2 ARG A 39 -2.342 21.805 -22.928 1.00 0.00 N ATOM 0 H ARG A 39 0.507 20.816 -29.189 1.00 0.00 H new ATOM 0 HA ARG A 39 0.284 20.591 -26.425 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.673 21.205 -28.673 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.244 21.110 -27.019 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.122 23.039 -28.054 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.790 23.445 -27.701 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.388 22.637 -25.732 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.494 24.150 -25.794 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.478 22.220 -25.374 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.367 23.406 -23.617 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.224 22.825 -22.056 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.179 21.428 -23.373 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.216 21.714 -21.920 1.00 0.00 H new ATOM 605 N MET A 40 -0.829 18.530 -25.710 1.00 0.00 N ATOM 606 CA MET A 40 -1.485 17.329 -25.168 1.00 0.00 C ATOM 607 C MET A 40 -2.191 17.711 -23.852 1.00 0.00 C ATOM 608 O MET A 40 -1.566 18.224 -22.910 1.00 0.00 O ATOM 609 CB MET A 40 -0.460 16.172 -24.978 1.00 0.00 C ATOM 610 CG MET A 40 0.740 16.499 -24.079 1.00 0.00 C ATOM 611 SD MET A 40 1.965 15.181 -24.030 1.00 0.00 S ATOM 612 CE MET A 40 2.540 15.155 -25.728 1.00 0.00 C ATOM 0 H MET A 40 -0.299 19.049 -25.010 1.00 0.00 H new ATOM 0 HA MET A 40 -2.232 16.958 -25.870 1.00 0.00 H new ATOM 0 HB2 MET A 40 -0.982 15.311 -24.560 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.088 15.874 -25.958 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.214 17.414 -24.434 1.00 0.00 H new ATOM 0 HG3 MET A 40 0.386 16.695 -23.067 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.629 15.111 -25.743 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.135 14.280 -26.236 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.206 16.058 -26.239 1.00 0.00 H new ATOM 622 N ASP A 41 -3.520 17.520 -23.828 1.00 0.00 N ATOM 623 CA ASP A 41 -4.374 17.860 -22.674 1.00 0.00 C ATOM 624 C ASP A 41 -4.520 16.660 -21.726 1.00 0.00 C ATOM 625 O ASP A 41 -3.932 15.620 -21.975 1.00 0.00 O ATOM 626 CB ASP A 41 -5.750 18.372 -23.174 1.00 0.00 C ATOM 627 CG ASP A 41 -5.669 19.746 -23.880 1.00 0.00 C ATOM 628 OD1 ASP A 41 -5.116 20.705 -23.293 1.00 0.00 O ATOM 629 OD2 ASP A 41 -6.174 19.885 -25.009 1.00 0.00 O ATOM 0 H ASP A 41 -4.037 17.123 -24.613 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.901 18.659 -22.103 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.174 17.641 -23.863 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.433 18.445 -22.327 1.00 0.00 H new ATOM 634 N ASN A 42 -5.377 16.818 -20.696 1.00 0.00 N ATOM 635 CA ASN A 42 -5.414 15.990 -19.462 1.00 0.00 C ATOM 636 C ASN A 42 -5.269 14.451 -19.689 1.00 0.00 C ATOM 637 O ASN A 42 -4.435 13.822 -19.039 1.00 0.00 O ATOM 638 CB ASN A 42 -6.695 16.325 -18.650 1.00 0.00 C ATOM 639 CG ASN A 42 -7.999 15.935 -19.353 1.00 0.00 C ATOM 640 OD1 ASN A 42 -8.535 14.859 -19.123 1.00 0.00 O ATOM 641 ND2 ASN A 42 -8.489 16.780 -20.240 1.00 0.00 N ATOM 0 H ASN A 42 -6.088 17.549 -20.696 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.524 16.257 -18.892 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.646 15.815 -17.688 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.712 17.395 -18.443 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -9.337 16.544 -20.756 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.020 17.670 -20.410 1.00 0.00 H new ATOM 648 N ASN A 43 -6.038 13.864 -20.634 1.00 0.00 N ATOM 649 CA ASN A 43 -5.994 12.405 -20.906 1.00 0.00 C ATOM 650 C ASN A 43 -4.667 12.025 -21.597 1.00 0.00 C ATOM 651 O ASN A 43 -3.960 11.112 -21.156 1.00 0.00 O ATOM 652 CB ASN A 43 -7.200 11.961 -21.785 1.00 0.00 C ATOM 653 CG ASN A 43 -8.564 12.192 -21.121 1.00 0.00 C ATOM 654 OD1 ASN A 43 -9.219 13.213 -21.337 1.00 0.00 O ATOM 655 ND2 ASN A 43 -8.980 11.263 -20.284 1.00 0.00 N ATOM 0 H ASN A 43 -6.696 14.376 -21.221 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.058 11.885 -19.950 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.169 12.504 -22.730 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.096 10.902 -22.022 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.867 11.378 -19.794 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.415 10.429 -20.126 1.00 0.00 H new ATOM 662 N ALA A 44 -4.328 12.782 -22.655 1.00 0.00 N ATOM 663 CA ALA A 44 -3.116 12.555 -23.476 1.00 0.00 C ATOM 664 C ALA A 44 -1.819 12.805 -22.673 1.00 0.00 C ATOM 665 O ALA A 44 -0.796 12.142 -22.893 1.00 0.00 O ATOM 666 CB ALA A 44 -3.179 13.468 -24.708 1.00 0.00 C ATOM 0 H ALA A 44 -4.888 13.574 -22.970 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.093 11.511 -23.787 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.292 13.312 -25.322 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.070 13.233 -25.290 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.220 14.509 -24.388 1.00 0.00 H new ATOM 672 N ALA A 45 -1.912 13.740 -21.716 1.00 0.00 N ATOM 673 CA ALA A 45 -0.784 14.202 -20.896 1.00 0.00 C ATOM 674 C ALA A 45 -0.585 13.295 -19.685 1.00 0.00 C ATOM 675 O ALA A 45 0.510 13.234 -19.149 1.00 0.00 O ATOM 676 CB ALA A 45 -1.017 15.647 -20.448 1.00 0.00 C ATOM 0 H ALA A 45 -2.791 14.205 -21.487 1.00 0.00 H new ATOM 0 HA ALA A 45 0.121 14.162 -21.502 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.175 15.980 -19.841 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.109 16.289 -21.324 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.933 15.702 -19.860 1.00 0.00 H new ATOM 682 N ALA A 46 -1.672 12.623 -19.244 1.00 0.00 N ATOM 683 CA ALA A 46 -1.620 11.613 -18.166 1.00 0.00 C ATOM 684 C ALA A 46 -0.851 10.373 -18.645 1.00 0.00 C ATOM 685 O ALA A 46 0.056 9.881 -17.962 1.00 0.00 O ATOM 686 CB ALA A 46 -3.043 11.237 -17.712 1.00 0.00 C ATOM 0 H ALA A 46 -2.607 12.766 -19.625 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.094 12.035 -17.310 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.987 10.492 -16.918 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.553 12.126 -17.341 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.598 10.826 -18.556 1.00 0.00 H new ATOM 692 N ILE A 47 -1.215 9.911 -19.858 1.00 0.00 N ATOM 693 CA ILE A 47 -0.538 8.789 -20.538 1.00 0.00 C ATOM 694 C ILE A 47 0.947 9.121 -20.756 1.00 0.00 C ATOM 695 O ILE A 47 1.833 8.343 -20.372 1.00 0.00 O ATOM 696 CB ILE A 47 -1.225 8.465 -21.923 1.00 0.00 C ATOM 697 CG1 ILE A 47 -2.736 8.113 -21.720 1.00 0.00 C ATOM 698 CG2 ILE A 47 -0.481 7.337 -22.696 1.00 0.00 C ATOM 699 CD1 ILE A 47 -3.005 6.944 -20.778 1.00 0.00 C ATOM 0 H ILE A 47 -1.988 10.306 -20.394 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.621 7.909 -19.901 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.161 9.363 -22.538 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.250 8.994 -21.337 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.174 7.885 -22.692 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.989 7.148 -23.642 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.546 7.646 -22.891 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.479 6.426 -22.097 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.080 6.778 -20.702 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.525 6.046 -21.167 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.603 7.172 -19.791 1.00 0.00 H new ATOM 711 N LYS A 48 1.189 10.318 -21.323 1.00 0.00 N ATOM 712 CA LYS A 48 2.538 10.786 -21.662 1.00 0.00 C ATOM 713 C LYS A 48 3.354 11.105 -20.387 1.00 0.00 C ATOM 714 O LYS A 48 4.570 11.090 -20.432 1.00 0.00 O ATOM 715 CB LYS A 48 2.467 12.025 -22.603 1.00 0.00 C ATOM 716 CG LYS A 48 3.755 12.292 -23.417 1.00 0.00 C ATOM 717 CD LYS A 48 3.980 11.229 -24.518 1.00 0.00 C ATOM 718 CE LYS A 48 5.183 11.543 -25.426 1.00 0.00 C ATOM 719 NZ LYS A 48 5.263 10.593 -26.566 1.00 0.00 N ATOM 0 H LYS A 48 0.453 10.984 -21.557 1.00 0.00 H new ATOM 0 HA LYS A 48 3.052 9.984 -22.192 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.637 11.891 -23.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.243 12.907 -22.004 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.696 13.280 -23.874 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.612 12.303 -22.744 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.130 10.256 -24.050 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.081 11.153 -25.130 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.099 12.562 -25.804 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.103 11.494 -24.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.084 10.831 -27.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.367 9.624 -26.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.394 10.659 -27.134 1.00 0.00 H new ATOM 733 N ALA A 49 2.666 11.378 -19.257 1.00 0.00 N ATOM 734 CA ALA A 49 3.317 11.586 -17.941 1.00 0.00 C ATOM 735 C ALA A 49 4.031 10.306 -17.492 1.00 0.00 C ATOM 736 O ALA A 49 5.184 10.350 -17.061 1.00 0.00 O ATOM 737 CB ALA A 49 2.300 12.030 -16.874 1.00 0.00 C ATOM 0 H ALA A 49 1.650 11.460 -19.229 1.00 0.00 H new ATOM 0 HA ALA A 49 4.052 12.383 -18.055 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.811 12.173 -15.922 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.836 12.967 -17.181 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.532 11.264 -16.762 1.00 0.00 H new ATOM 743 N LEU A 50 3.322 9.168 -17.634 1.00 0.00 N ATOM 744 CA LEU A 50 3.875 7.824 -17.339 1.00 0.00 C ATOM 745 C LEU A 50 5.014 7.459 -18.316 1.00 0.00 C ATOM 746 O LEU A 50 6.006 6.849 -17.907 1.00 0.00 O ATOM 747 CB LEU A 50 2.755 6.733 -17.372 1.00 0.00 C ATOM 748 CG LEU A 50 1.885 6.578 -16.082 1.00 0.00 C ATOM 749 CD1 LEU A 50 2.756 6.199 -14.870 1.00 0.00 C ATOM 750 CD2 LEU A 50 1.043 7.833 -15.796 1.00 0.00 C ATOM 0 H LEU A 50 2.354 9.151 -17.955 1.00 0.00 H new ATOM 0 HA LEU A 50 4.290 7.857 -16.332 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.089 6.954 -18.206 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.223 5.772 -17.584 1.00 0.00 H new ATOM 0 HG LEU A 50 1.185 5.763 -16.262 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.126 6.098 -13.986 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.261 5.253 -15.066 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.499 6.978 -14.698 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.456 7.679 -14.891 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.702 8.690 -15.659 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.374 8.021 -16.635 1.00 0.00 H new ATOM 762 N GLU A 51 4.841 7.829 -19.601 1.00 0.00 N ATOM 763 CA GLU A 51 5.839 7.586 -20.664 1.00 0.00 C ATOM 764 C GLU A 51 7.166 8.301 -20.350 1.00 0.00 C ATOM 765 O GLU A 51 8.223 7.670 -20.301 1.00 0.00 O ATOM 766 CB GLU A 51 5.282 8.075 -22.025 1.00 0.00 C ATOM 767 CG GLU A 51 4.019 7.331 -22.510 1.00 0.00 C ATOM 768 CD GLU A 51 4.285 5.868 -22.883 1.00 0.00 C ATOM 769 OE1 GLU A 51 4.911 5.631 -23.941 1.00 0.00 O ATOM 770 OE2 GLU A 51 3.899 4.954 -22.121 1.00 0.00 O ATOM 0 H GLU A 51 4.003 8.306 -19.932 1.00 0.00 H new ATOM 0 HA GLU A 51 6.035 6.515 -20.715 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.054 9.138 -21.948 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.061 7.970 -22.780 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.261 7.368 -21.728 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.609 7.851 -23.376 1.00 0.00 H new ATOM 777 N LEU A 52 7.071 9.616 -20.097 1.00 0.00 N ATOM 778 CA LEU A 52 8.231 10.480 -19.825 1.00 0.00 C ATOM 779 C LEU A 52 8.856 10.168 -18.451 1.00 0.00 C ATOM 780 O LEU A 52 10.025 10.473 -18.220 1.00 0.00 O ATOM 781 CB LEU A 52 7.836 11.979 -19.912 1.00 0.00 C ATOM 782 CG LEU A 52 7.241 12.467 -21.275 1.00 0.00 C ATOM 783 CD1 LEU A 52 6.938 13.982 -21.233 1.00 0.00 C ATOM 784 CD2 LEU A 52 8.150 12.102 -22.474 1.00 0.00 C ATOM 0 H LEU A 52 6.181 10.113 -20.075 1.00 0.00 H new ATOM 0 HA LEU A 52 8.980 10.273 -20.590 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.107 12.186 -19.128 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.720 12.578 -19.692 1.00 0.00 H new ATOM 0 HG LEU A 52 6.300 11.939 -21.426 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.526 14.297 -22.191 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.216 14.187 -20.442 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.858 14.532 -21.036 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.696 12.461 -23.398 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.127 12.568 -22.345 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.268 11.020 -22.525 1.00 0.00 H new ATOM 796 N TYR A 53 8.065 9.570 -17.547 1.00 0.00 N ATOM 797 CA TYR A 53 8.554 9.141 -16.230 1.00 0.00 C ATOM 798 C TYR A 53 9.434 7.875 -16.356 1.00 0.00 C ATOM 799 O TYR A 53 10.566 7.860 -15.862 1.00 0.00 O ATOM 800 CB TYR A 53 7.364 8.914 -15.251 1.00 0.00 C ATOM 801 CG TYR A 53 7.754 8.425 -13.840 1.00 0.00 C ATOM 802 CD1 TYR A 53 8.891 8.918 -13.185 1.00 0.00 C ATOM 803 CD2 TYR A 53 6.994 7.462 -13.176 1.00 0.00 C ATOM 804 CE1 TYR A 53 9.250 8.460 -11.938 1.00 0.00 C ATOM 805 CE2 TYR A 53 7.349 7.011 -11.924 1.00 0.00 C ATOM 806 CZ TYR A 53 8.478 7.511 -11.311 1.00 0.00 C ATOM 807 OH TYR A 53 8.846 7.049 -10.067 1.00 0.00 O ATOM 0 H TYR A 53 7.077 9.372 -17.707 1.00 0.00 H new ATOM 0 HA TYR A 53 9.177 9.934 -15.817 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.812 9.849 -15.154 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.684 8.187 -15.694 1.00 0.00 H new ATOM 0 HD1 TYR A 53 9.496 9.671 -13.668 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.111 7.063 -13.652 1.00 0.00 H new ATOM 0 HE1 TYR A 53 10.135 8.845 -11.454 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.745 6.268 -11.424 1.00 0.00 H new ATOM 0 HH TYR A 53 8.196 6.383 -9.760 1.00 0.00 H new ATOM 817 N LYS A 54 8.923 6.838 -17.053 1.00 0.00 N ATOM 818 CA LYS A 54 9.593 5.515 -17.117 1.00 0.00 C ATOM 819 C LYS A 54 10.900 5.569 -17.944 1.00 0.00 C ATOM 820 O LYS A 54 11.863 4.859 -17.635 1.00 0.00 O ATOM 821 CB LYS A 54 8.641 4.419 -17.675 1.00 0.00 C ATOM 822 CG LYS A 54 8.169 4.635 -19.130 1.00 0.00 C ATOM 823 CD LYS A 54 7.278 3.478 -19.646 1.00 0.00 C ATOM 824 CE LYS A 54 6.816 3.682 -21.095 1.00 0.00 C ATOM 825 NZ LYS A 54 7.957 3.822 -22.029 1.00 0.00 N ATOM 0 H LYS A 54 8.051 6.888 -17.579 1.00 0.00 H new ATOM 0 HA LYS A 54 9.857 5.248 -16.094 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.147 3.456 -17.614 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.764 4.360 -17.031 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.614 5.571 -19.193 1.00 0.00 H new ATOM 0 HG3 LYS A 54 9.039 4.736 -19.779 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.830 2.541 -19.574 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.404 3.383 -19.001 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.199 2.837 -21.401 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.189 4.572 -21.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.697 3.428 -22.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.197 4.828 -22.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.779 3.308 -21.652 1.00 0.00 H new ATOM 839 N ILE A 55 10.928 6.427 -18.985 1.00 0.00 N ATOM 840 CA ILE A 55 12.127 6.612 -19.841 1.00 0.00 C ATOM 841 C ILE A 55 13.116 7.622 -19.209 1.00 0.00 C ATOM 842 O ILE A 55 14.271 7.691 -19.631 1.00 0.00 O ATOM 843 CB ILE A 55 11.739 7.083 -21.302 1.00 0.00 C ATOM 844 CG1 ILE A 55 11.121 8.526 -21.297 1.00 0.00 C ATOM 845 CG2 ILE A 55 10.781 6.055 -21.967 1.00 0.00 C ATOM 846 CD1 ILE A 55 10.666 9.046 -22.656 1.00 0.00 C ATOM 0 H ILE A 55 10.133 7.006 -19.257 1.00 0.00 H new ATOM 0 HA ILE A 55 12.615 5.640 -19.914 1.00 0.00 H new ATOM 0 HB ILE A 55 12.652 7.130 -21.896 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.268 8.535 -20.619 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.859 9.218 -20.890 1.00 0.00 H new ATOM 0 HG21 ILE A 55 10.524 6.394 -22.971 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.273 5.084 -22.027 1.00 0.00 H new ATOM 0 HG23 ILE A 55 9.873 5.965 -21.371 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.255 10.049 -22.543 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.516 9.077 -23.337 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.901 8.384 -23.061 1.00 0.00 H new ATOM 858 N ASN A 56 12.631 8.386 -18.196 1.00 0.00 N ATOM 859 CA ASN A 56 13.389 9.471 -17.528 1.00 0.00 C ATOM 860 C ASN A 56 13.746 10.574 -18.545 1.00 0.00 C ATOM 861 O ASN A 56 14.923 10.833 -18.830 1.00 0.00 O ATOM 862 CB ASN A 56 14.657 8.946 -16.765 1.00 0.00 C ATOM 863 CG ASN A 56 14.363 8.083 -15.522 1.00 0.00 C ATOM 864 OD1 ASN A 56 15.104 8.130 -14.538 1.00 0.00 O ATOM 865 ND2 ASN A 56 13.319 7.264 -15.558 1.00 0.00 N ATOM 0 H ASN A 56 11.692 8.263 -17.818 1.00 0.00 H new ATOM 0 HA ASN A 56 12.742 9.901 -16.763 1.00 0.00 H new ATOM 0 HB2 ASN A 56 15.263 8.362 -17.458 1.00 0.00 H new ATOM 0 HB3 ASN A 56 15.258 9.802 -16.459 1.00 0.00 H new ATOM 0 HD21 ASN A 56 13.118 6.659 -14.762 1.00 0.00 H new ATOM 0 HD22 ASN A 56 12.718 7.240 -16.382 1.00 0.00 H new ATOM 872 N ALA A 57 12.694 11.172 -19.120 1.00 0.00 N ATOM 873 CA ALA A 57 12.803 12.295 -20.067 1.00 0.00 C ATOM 874 C ALA A 57 13.044 13.621 -19.326 1.00 0.00 C ATOM 875 O ALA A 57 13.108 13.650 -18.092 1.00 0.00 O ATOM 876 CB ALA A 57 11.537 12.383 -20.933 1.00 0.00 C ATOM 0 H ALA A 57 11.731 10.888 -18.940 1.00 0.00 H new ATOM 0 HA ALA A 57 13.660 12.113 -20.716 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.629 13.217 -21.629 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.414 11.456 -21.492 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.669 12.539 -20.293 1.00 0.00 H new ATOM 882 N LYS A 58 13.185 14.704 -20.101 1.00 0.00 N ATOM 883 CA LYS A 58 13.483 16.043 -19.583 1.00 0.00 C ATOM 884 C LYS A 58 12.308 16.591 -18.746 1.00 0.00 C ATOM 885 O LYS A 58 11.247 16.937 -19.288 1.00 0.00 O ATOM 886 CB LYS A 58 13.810 16.985 -20.766 1.00 0.00 C ATOM 887 CG LYS A 58 15.029 16.538 -21.611 1.00 0.00 C ATOM 888 CD LYS A 58 16.384 16.674 -20.863 1.00 0.00 C ATOM 889 CE LYS A 58 16.699 18.131 -20.465 1.00 0.00 C ATOM 890 NZ LYS A 58 16.739 19.039 -21.642 1.00 0.00 N ATOM 0 H LYS A 58 13.094 14.673 -21.116 1.00 0.00 H new ATOM 0 HA LYS A 58 14.348 15.985 -18.922 1.00 0.00 H new ATOM 0 HB2 LYS A 58 12.937 17.053 -21.415 1.00 0.00 H new ATOM 0 HB3 LYS A 58 13.998 17.986 -20.378 1.00 0.00 H new ATOM 0 HG2 LYS A 58 14.892 15.499 -21.912 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.066 17.132 -22.524 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.364 16.053 -19.967 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.185 16.293 -21.497 1.00 0.00 H new ATOM 0 HE2 LYS A 58 15.946 18.484 -19.761 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.658 18.165 -19.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.069 19.979 -21.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 17.390 18.654 -22.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 15.786 19.120 -22.050 1.00 0.00 H new ATOM 904 N LEU A 59 12.501 16.600 -17.418 1.00 0.00 N ATOM 905 CA LEU A 59 11.556 17.199 -16.465 1.00 0.00 C ATOM 906 C LEU A 59 11.888 18.691 -16.309 1.00 0.00 C ATOM 907 O LEU A 59 13.061 19.057 -16.166 1.00 0.00 O ATOM 908 CB LEU A 59 11.618 16.471 -15.095 1.00 0.00 C ATOM 909 CG LEU A 59 10.614 16.977 -14.005 1.00 0.00 C ATOM 910 CD1 LEU A 59 9.143 16.820 -14.465 1.00 0.00 C ATOM 911 CD2 LEU A 59 10.857 16.276 -12.645 1.00 0.00 C ATOM 0 H LEU A 59 13.322 16.189 -16.973 1.00 0.00 H new ATOM 0 HA LEU A 59 10.540 17.092 -16.844 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.438 15.409 -15.261 1.00 0.00 H new ATOM 0 HB3 LEU A 59 12.630 16.565 -14.701 1.00 0.00 H new ATOM 0 HG LEU A 59 10.798 18.042 -13.865 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.476 17.182 -13.682 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.982 17.399 -15.374 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.934 15.769 -14.662 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.144 16.650 -11.910 1.00 0.00 H new ATOM 0 HD22 LEU A 59 10.727 15.200 -12.762 1.00 0.00 H new ATOM 0 HD23 LEU A 59 11.871 16.484 -12.304 1.00 0.00 H new ATOM 923 N CYS A 60 10.852 19.551 -16.312 1.00 0.00 N ATOM 924 CA CYS A 60 11.017 21.010 -16.310 1.00 0.00 C ATOM 925 C CYS A 60 11.177 21.580 -14.895 1.00 0.00 C ATOM 926 O CYS A 60 11.215 22.809 -14.728 1.00 0.00 O ATOM 927 CB CYS A 60 9.821 21.673 -17.011 1.00 0.00 C ATOM 928 SG CYS A 60 10.088 23.443 -17.332 1.00 0.00 S ATOM 0 H CYS A 60 9.878 19.250 -16.316 1.00 0.00 H new ATOM 0 HA CYS A 60 11.935 21.233 -16.853 1.00 0.00 H new ATOM 0 HB2 CYS A 60 9.629 21.162 -17.954 1.00 0.00 H new ATOM 0 HB3 CYS A 60 8.930 21.550 -16.395 1.00 0.00 H new ATOM 933 N ASP A 61 11.266 20.691 -13.882 1.00 0.00 N ATOM 934 CA ASP A 61 11.476 21.086 -12.483 1.00 0.00 C ATOM 935 C ASP A 61 12.760 21.941 -12.376 1.00 0.00 C ATOM 936 O ASP A 61 13.827 21.466 -12.767 1.00 0.00 O ATOM 937 CB ASP A 61 11.576 19.831 -11.579 1.00 0.00 C ATOM 938 CG ASP A 61 11.760 20.173 -10.092 1.00 0.00 C ATOM 939 OD1 ASP A 61 10.771 20.565 -9.447 1.00 0.00 O ATOM 940 OD2 ASP A 61 12.891 20.067 -9.567 1.00 0.00 O ATOM 0 H ASP A 61 11.194 19.683 -14.017 1.00 0.00 H new ATOM 0 HA ASP A 61 10.627 21.680 -12.144 1.00 0.00 H new ATOM 0 HB2 ASP A 61 10.674 19.231 -11.699 1.00 0.00 H new ATOM 0 HB3 ASP A 61 12.413 19.217 -11.911 1.00 0.00 H new ATOM 945 N PRO A 62 12.666 23.212 -11.882 1.00 0.00 N ATOM 946 CA PRO A 62 13.808 24.148 -11.886 1.00 0.00 C ATOM 947 C PRO A 62 14.897 23.718 -10.875 1.00 0.00 C ATOM 948 O PRO A 62 14.703 23.788 -9.659 1.00 0.00 O ATOM 949 CB PRO A 62 13.157 25.507 -11.522 1.00 0.00 C ATOM 950 CG PRO A 62 11.944 25.141 -10.718 1.00 0.00 C ATOM 951 CD PRO A 62 11.451 23.821 -11.277 1.00 0.00 C ATOM 0 HA PRO A 62 14.332 24.186 -12.841 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.840 26.133 -10.947 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.886 26.069 -12.416 1.00 0.00 H new ATOM 0 HG2 PRO A 62 12.191 25.048 -9.660 1.00 0.00 H new ATOM 0 HG3 PRO A 62 11.176 25.910 -10.800 1.00 0.00 H new ATOM 0 HD2 PRO A 62 11.034 23.187 -10.495 1.00 0.00 H new ATOM 0 HD3 PRO A 62 10.667 23.970 -12.019 1.00 0.00 H new ATOM 959 N HIS A 63 16.020 23.229 -11.413 1.00 0.00 N ATOM 960 CA HIS A 63 17.196 22.810 -10.625 1.00 0.00 C ATOM 961 C HIS A 63 18.201 23.985 -10.546 1.00 0.00 C ATOM 962 O HIS A 63 18.115 24.910 -11.369 1.00 0.00 O ATOM 963 CB HIS A 63 17.868 21.567 -11.291 1.00 0.00 C ATOM 964 CG HIS A 63 16.910 20.461 -11.653 1.00 0.00 C ATOM 965 ND1 HIS A 63 16.242 19.706 -10.718 1.00 0.00 N ATOM 966 CD2 HIS A 63 16.485 20.016 -12.858 1.00 0.00 C ATOM 967 CE1 HIS A 63 15.444 18.861 -11.328 1.00 0.00 C ATOM 968 NE2 HIS A 63 15.570 19.029 -12.627 1.00 0.00 N ATOM 0 H HIS A 63 16.144 23.110 -12.418 1.00 0.00 H new ATOM 0 HA HIS A 63 16.883 22.536 -9.618 1.00 0.00 H new ATOM 0 HB2 HIS A 63 18.388 21.890 -12.193 1.00 0.00 H new ATOM 0 HB3 HIS A 63 18.623 21.170 -10.612 1.00 0.00 H new ATOM 0 HD2 HIS A 63 16.809 20.375 -13.824 1.00 0.00 H new ATOM 0 HE1 HIS A 63 14.793 18.147 -10.845 1.00 0.00 H new ATOM 0 HE2 HIS A 63 15.066 18.507 -13.344 1.00 0.00 H new ATOM 977 N PRO A 64 19.150 23.988 -9.552 1.00 0.00 N ATOM 978 CA PRO A 64 20.273 24.963 -9.527 1.00 0.00 C ATOM 979 C PRO A 64 21.157 24.836 -10.807 1.00 0.00 C ATOM 980 O PRO A 64 21.136 25.750 -11.657 1.00 0.00 O ATOM 981 CB PRO A 64 21.056 24.613 -8.222 1.00 0.00 C ATOM 982 CG PRO A 64 20.603 23.228 -7.853 1.00 0.00 C ATOM 983 CD PRO A 64 19.178 23.106 -8.351 1.00 0.00 C ATOM 984 OXT PRO A 64 21.821 23.795 -10.995 1.00 0.00 O ATOM 0 HA PRO A 64 19.936 25.999 -9.526 1.00 0.00 H new ATOM 0 HB2 PRO A 64 22.133 24.644 -8.388 1.00 0.00 H new ATOM 0 HB3 PRO A 64 20.835 25.325 -7.427 1.00 0.00 H new ATOM 0 HG2 PRO A 64 21.242 22.474 -8.312 1.00 0.00 H new ATOM 0 HG3 PRO A 64 20.654 23.076 -6.775 1.00 0.00 H new ATOM 0 HD2 PRO A 64 18.929 22.076 -8.604 1.00 0.00 H new ATOM 0 HD3 PRO A 64 18.461 23.432 -7.598 1.00 0.00 H new TER 992 PRO A 64 HETATM 993 ZN ZN A 65 9.076 24.277 -19.240 1.00 0.00 ZN