USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.326 K(o=-0.33,f=-1.7!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.98! C(o=-7!,f=-3!) USER MOD Single : A 25 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.9) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0321 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 -48:sc= -0.153 USER MOD Single : A 38 MET CE :methyl -163:sc= -2.1 (180deg=-3.32!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.473 K(o=-0.47,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.209 -7.737 -7.481 1.00 0.00 N ATOM 2 CA ALA A 1 -3.860 -6.398 -7.418 1.00 0.00 C ATOM 3 C ALA A 1 -4.842 -6.342 -6.244 1.00 0.00 C ATOM 4 O ALA A 1 -5.985 -6.736 -6.360 1.00 0.00 O ATOM 5 CB ALA A 1 -4.605 -6.255 -8.746 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.545 -7.763 -8.281 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.692 -7.914 -6.596 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.935 -8.470 -7.610 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.138 -5.595 -7.268 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.112 -5.291 -8.777 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.895 -6.318 -9.570 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.340 -7.055 -8.839 1.00 0.00 H new ATOM 13 N VAL A 2 -4.405 -5.854 -5.116 1.00 0.00 N ATOM 14 CA VAL A 2 -5.313 -5.774 -3.936 1.00 0.00 C ATOM 15 C VAL A 2 -5.387 -4.334 -3.419 1.00 0.00 C ATOM 16 O VAL A 2 -5.030 -3.398 -4.107 1.00 0.00 O ATOM 17 CB VAL A 2 -4.692 -6.695 -2.884 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.012 -8.151 -3.230 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.174 -6.501 -2.860 1.00 0.00 C ATOM 0 H VAL A 2 -3.459 -5.507 -4.960 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.332 -6.074 -4.182 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.103 -6.452 -1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.570 -8.808 -2.481 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.093 -8.292 -3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.601 -8.391 -4.211 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.735 -7.158 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.761 -6.742 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.944 -5.465 -2.614 1.00 0.00 H new ATOM 29 N ARG A 3 -5.857 -4.151 -2.215 1.00 0.00 N ATOM 30 CA ARG A 3 -5.976 -2.776 -1.658 1.00 0.00 C ATOM 31 C ARG A 3 -5.741 -2.794 -0.144 1.00 0.00 C ATOM 32 O ARG A 3 -6.437 -3.458 0.599 1.00 0.00 O ATOM 33 CB ARG A 3 -7.419 -2.375 -1.982 1.00 0.00 C ATOM 34 CG ARG A 3 -7.935 -1.336 -0.976 1.00 0.00 C ATOM 35 CD ARG A 3 -6.942 -0.177 -0.860 1.00 0.00 C ATOM 36 NE ARG A 3 -7.338 0.540 0.387 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.931 1.700 0.308 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.965 1.853 -0.474 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.492 2.707 1.013 1.00 0.00 N ATOM 0 H ARG A 3 -6.164 -4.898 -1.592 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.246 -2.081 -2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.470 -1.967 -2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.060 -3.257 -1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.907 -0.961 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.077 -1.802 -0.001 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.916 -0.540 -0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.997 0.480 -1.728 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.146 0.125 1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.310 1.066 -1.024 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.428 2.760 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.685 2.587 1.626 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.956 3.613 0.951 1.00 0.00 H new ATOM 53 N ILE A 4 -4.766 -2.059 0.314 1.00 0.00 N ATOM 54 CA ILE A 4 -4.481 -2.018 1.775 1.00 0.00 C ATOM 55 C ILE A 4 -5.084 -0.745 2.383 1.00 0.00 C ATOM 56 O ILE A 4 -5.133 0.293 1.755 1.00 0.00 O ATOM 57 CB ILE A 4 -2.954 -2.013 1.872 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.437 -3.448 1.753 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.519 -1.427 3.217 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.945 -4.273 2.936 1.00 0.00 C ATOM 0 H ILE A 4 -4.153 -1.483 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.912 -2.858 2.319 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.544 -1.404 1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.774 -3.891 0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.347 -3.453 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.431 -1.427 3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.888 -0.405 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.928 -2.031 4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.577 -5.295 2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.586 -3.834 3.867 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.035 -4.279 2.934 1.00 0.00 H new ATOM 72 N GLY A 5 -5.559 -0.828 3.595 1.00 0.00 N ATOM 73 CA GLY A 5 -6.182 0.361 4.245 1.00 0.00 C ATOM 74 C GLY A 5 -5.202 1.538 4.299 1.00 0.00 C ATOM 75 O GLY A 5 -5.374 2.515 3.598 1.00 0.00 O ATOM 0 H GLY A 5 -5.543 -1.673 4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.076 0.653 3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.500 0.102 5.255 1.00 0.00 H new ATOM 79 N PRO A 6 -4.214 1.421 5.150 1.00 0.00 N ATOM 80 CA PRO A 6 -3.216 2.509 5.311 1.00 0.00 C ATOM 81 C PRO A 6 -2.198 2.549 4.173 1.00 0.00 C ATOM 82 O PRO A 6 -1.105 3.045 4.342 1.00 0.00 O ATOM 83 CB PRO A 6 -2.524 2.175 6.622 1.00 0.00 C ATOM 84 CG PRO A 6 -2.709 0.699 6.807 1.00 0.00 C ATOM 85 CD PRO A 6 -3.938 0.283 6.031 1.00 0.00 C ATOM 0 HA PRO A 6 -3.692 3.489 5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.466 2.437 6.585 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.962 2.732 7.450 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.832 0.157 6.452 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.826 0.459 7.864 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.758 -0.628 5.460 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.778 0.082 6.695 1.00 0.00 H new ATOM 93 N CYS A 7 -2.537 2.069 3.015 1.00 0.00 N ATOM 94 CA CYS A 7 -1.566 2.134 1.894 1.00 0.00 C ATOM 95 C CYS A 7 -1.861 3.390 1.082 1.00 0.00 C ATOM 96 O CYS A 7 -1.008 3.928 0.405 1.00 0.00 O ATOM 97 CB CYS A 7 -1.804 0.868 1.085 1.00 0.00 C ATOM 98 SG CYS A 7 -0.372 -0.227 1.267 1.00 0.00 S ATOM 0 H CYS A 7 -3.435 1.638 2.796 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.526 2.188 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.708 0.366 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.957 1.116 0.035 1.00 0.00 H new ATOM 103 N ASP A 8 -3.063 3.888 1.193 1.00 0.00 N ATOM 104 CA ASP A 8 -3.420 5.143 0.484 1.00 0.00 C ATOM 105 C ASP A 8 -3.041 6.311 1.392 1.00 0.00 C ATOM 106 O ASP A 8 -2.783 7.413 0.951 1.00 0.00 O ATOM 107 CB ASP A 8 -4.937 5.077 0.271 1.00 0.00 C ATOM 108 CG ASP A 8 -5.661 5.382 1.585 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.658 4.526 2.454 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.207 6.468 1.699 1.00 0.00 O ATOM 0 H ASP A 8 -3.813 3.476 1.747 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.908 5.269 -0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.237 5.793 -0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.220 4.088 -0.089 1.00 0.00 H new ATOM 115 N GLN A 9 -2.988 6.050 2.674 1.00 0.00 N ATOM 116 CA GLN A 9 -2.604 7.106 3.648 1.00 0.00 C ATOM 117 C GLN A 9 -1.083 7.113 3.801 1.00 0.00 C ATOM 118 O GLN A 9 -0.457 8.154 3.828 1.00 0.00 O ATOM 119 CB GLN A 9 -3.280 6.704 4.959 1.00 0.00 C ATOM 120 CG GLN A 9 -4.705 7.261 4.988 1.00 0.00 C ATOM 121 CD GLN A 9 -4.899 8.095 6.256 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.236 7.873 7.249 1.00 0.00 O ATOM 123 NE2 GLN A 9 -5.787 9.051 6.264 1.00 0.00 N ATOM 0 H GLN A 9 -3.197 5.141 3.087 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.908 8.105 3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.300 5.618 5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.711 7.086 5.806 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.886 7.874 4.105 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.427 6.445 4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.344 9.237 5.430 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.925 9.612 7.105 1.00 0.00 H new ATOM 132 N VAL A 10 -0.477 5.955 3.884 1.00 0.00 N ATOM 133 CA VAL A 10 1.010 5.912 4.014 1.00 0.00 C ATOM 134 C VAL A 10 1.644 5.837 2.618 1.00 0.00 C ATOM 135 O VAL A 10 2.822 5.581 2.469 1.00 0.00 O ATOM 136 CB VAL A 10 1.309 4.644 4.824 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.372 3.429 3.893 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.653 4.805 5.539 1.00 0.00 C ATOM 0 H VAL A 10 -0.942 5.047 3.868 1.00 0.00 H new ATOM 0 HA VAL A 10 1.416 6.797 4.504 1.00 0.00 H new ATOM 0 HB VAL A 10 0.516 4.492 5.556 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.585 2.534 4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.416 3.311 3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.161 3.577 3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.868 3.905 6.116 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.441 4.961 4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.608 5.663 6.209 1.00 0.00 H new ATOM 148 N CYS A 11 0.861 6.057 1.598 1.00 0.00 N ATOM 149 CA CYS A 11 1.392 6.002 0.206 1.00 0.00 C ATOM 150 C CYS A 11 2.421 7.115 -0.031 1.00 0.00 C ATOM 151 O CYS A 11 3.464 6.877 -0.608 1.00 0.00 O ATOM 152 CB CYS A 11 0.170 6.215 -0.688 1.00 0.00 C ATOM 153 SG CYS A 11 0.323 5.207 -2.184 1.00 0.00 S ATOM 0 H CYS A 11 -0.133 6.274 1.670 1.00 0.00 H new ATOM 0 HA CYS A 11 1.899 5.059 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.738 5.946 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.082 7.268 -0.955 1.00 0.00 H new ATOM 158 N PRO A 12 2.091 8.304 0.412 1.00 0.00 N ATOM 159 CA PRO A 12 3.003 9.459 0.227 1.00 0.00 C ATOM 160 C PRO A 12 4.157 9.419 1.235 1.00 0.00 C ATOM 161 O PRO A 12 4.926 10.353 1.342 1.00 0.00 O ATOM 162 CB PRO A 12 2.105 10.666 0.476 1.00 0.00 C ATOM 163 CG PRO A 12 0.998 10.165 1.351 1.00 0.00 C ATOM 164 CD PRO A 12 0.858 8.681 1.114 1.00 0.00 C ATOM 0 HA PRO A 12 3.472 9.473 -0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.656 11.472 0.962 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.715 11.066 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.219 10.365 2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.065 10.679 1.119 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.753 8.137 2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.025 8.456 0.515 1.00 0.00 H new ATOM 172 N ARG A 13 4.292 8.348 1.970 1.00 0.00 N ATOM 173 CA ARG A 13 5.405 8.265 2.959 1.00 0.00 C ATOM 174 C ARG A 13 6.692 7.814 2.264 1.00 0.00 C ATOM 175 O ARG A 13 6.717 7.599 1.068 1.00 0.00 O ATOM 176 CB ARG A 13 4.953 7.222 3.982 1.00 0.00 C ATOM 177 CG ARG A 13 3.973 7.861 4.968 1.00 0.00 C ATOM 178 CD ARG A 13 4.725 8.834 5.880 1.00 0.00 C ATOM 179 NE ARG A 13 3.697 9.814 6.326 1.00 0.00 N ATOM 180 CZ ARG A 13 3.990 10.697 7.241 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.222 11.102 7.386 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.051 11.173 8.012 1.00 0.00 N ATOM 0 H ARG A 13 3.683 7.531 1.929 1.00 0.00 H new ATOM 0 HA ARG A 13 5.615 9.227 3.427 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.478 6.382 3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.816 6.825 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.187 8.388 4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.486 7.089 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.171 8.315 6.729 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.537 9.328 5.346 1.00 0.00 H new ATOM 0 HE ARG A 13 2.763 9.795 5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.956 10.728 6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.451 11.792 8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.088 10.855 7.899 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.280 11.863 8.727 1.00 0.00 H new ATOM 196 N ILE A 14 7.762 7.675 2.999 1.00 0.00 N ATOM 197 CA ILE A 14 9.045 7.243 2.373 1.00 0.00 C ATOM 198 C ILE A 14 8.847 5.944 1.587 1.00 0.00 C ATOM 199 O ILE A 14 7.737 5.522 1.329 1.00 0.00 O ATOM 200 CB ILE A 14 10.011 7.016 3.535 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.388 6.045 4.544 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.300 8.349 4.223 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.314 5.902 5.753 1.00 0.00 C ATOM 0 H ILE A 14 7.804 7.842 4.004 1.00 0.00 H new ATOM 0 HA ILE A 14 9.421 7.987 1.671 1.00 0.00 H new ATOM 0 HB ILE A 14 10.940 6.592 3.154 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.412 6.411 4.862 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.228 5.073 4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.989 8.189 5.052 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.748 9.038 3.507 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.370 8.773 4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.871 5.212 6.471 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.280 5.517 5.428 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.451 6.876 6.223 1.00 0.00 H new ATOM 215 N VAL A 15 9.920 5.311 1.204 1.00 0.00 N ATOM 216 CA VAL A 15 9.805 4.041 0.432 1.00 0.00 C ATOM 217 C VAL A 15 9.500 2.854 1.357 1.00 0.00 C ATOM 218 O VAL A 15 8.663 2.033 1.038 1.00 0.00 O ATOM 219 CB VAL A 15 11.162 3.853 -0.241 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.258 2.430 -0.794 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.306 4.855 -1.390 1.00 0.00 C ATOM 0 H VAL A 15 10.874 5.618 1.392 1.00 0.00 H new ATOM 0 HA VAL A 15 8.990 4.088 -0.290 1.00 0.00 H new ATOM 0 HB VAL A 15 11.956 4.019 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.226 2.291 -1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.153 1.715 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.464 2.268 -1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.275 4.721 -1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.513 4.689 -2.119 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.232 5.870 -0.999 1.00 0.00 H new ATOM 231 N PRO A 16 10.188 2.787 2.472 1.00 0.00 N ATOM 232 CA PRO A 16 9.964 1.667 3.417 1.00 0.00 C ATOM 233 C PRO A 16 8.622 1.836 4.131 1.00 0.00 C ATOM 234 O PRO A 16 8.193 0.982 4.882 1.00 0.00 O ATOM 235 CB PRO A 16 11.133 1.774 4.391 1.00 0.00 C ATOM 236 CG PRO A 16 11.564 3.204 4.330 1.00 0.00 C ATOM 237 CD PRO A 16 11.214 3.722 2.958 1.00 0.00 C ATOM 0 HA PRO A 16 9.922 0.693 2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.831 1.496 5.401 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.945 1.105 4.106 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.062 3.789 5.101 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.635 3.290 4.511 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.834 4.743 3.002 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.085 3.734 2.302 1.00 0.00 H new ATOM 245 N GLU A 17 7.948 2.927 3.890 1.00 0.00 N ATOM 246 CA GLU A 17 6.626 3.144 4.538 1.00 0.00 C ATOM 247 C GLU A 17 5.513 2.714 3.581 1.00 0.00 C ATOM 248 O GLU A 17 4.380 2.519 3.972 1.00 0.00 O ATOM 249 CB GLU A 17 6.557 4.648 4.804 1.00 0.00 C ATOM 250 CG GLU A 17 6.920 4.926 6.264 1.00 0.00 C ATOM 251 CD GLU A 17 5.654 4.892 7.122 1.00 0.00 C ATOM 252 OE1 GLU A 17 4.745 5.654 6.833 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.613 4.104 8.052 1.00 0.00 O ATOM 0 H GLU A 17 8.257 3.677 3.272 1.00 0.00 H new ATOM 0 HA GLU A 17 6.506 2.568 5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.242 5.177 4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.555 5.020 4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.633 4.182 6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.404 5.899 6.350 1.00 0.00 H new ATOM 260 N ARG A 18 5.837 2.557 2.325 1.00 0.00 N ATOM 261 CA ARG A 18 4.810 2.132 1.333 1.00 0.00 C ATOM 262 C ARG A 18 4.987 0.648 1.004 1.00 0.00 C ATOM 263 O ARG A 18 4.053 -0.126 1.062 1.00 0.00 O ATOM 264 CB ARG A 18 5.073 2.993 0.097 1.00 0.00 C ATOM 265 CG ARG A 18 3.860 3.886 -0.170 1.00 0.00 C ATOM 266 CD ARG A 18 3.661 4.039 -1.679 1.00 0.00 C ATOM 267 NE ARG A 18 4.945 4.599 -2.181 1.00 0.00 N ATOM 268 CZ ARG A 18 4.953 5.371 -3.232 1.00 0.00 C ATOM 269 NH1 ARG A 18 3.923 5.396 -4.032 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.993 6.120 -3.484 1.00 0.00 N ATOM 0 H ARG A 18 6.771 2.705 1.944 1.00 0.00 H new ATOM 0 HA ARG A 18 3.793 2.258 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.962 3.605 0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.268 2.358 -0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.969 3.452 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.007 4.864 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.439 3.080 -2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.826 4.704 -1.902 1.00 0.00 H new ATOM 0 HE ARG A 18 5.819 4.379 -1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.110 4.811 -3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.930 6.000 -4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.799 6.101 -2.859 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.999 6.724 -4.306 1.00 0.00 H new ATOM 284 N HIS A 19 6.181 0.241 0.663 1.00 0.00 N ATOM 285 CA HIS A 19 6.412 -1.193 0.338 1.00 0.00 C ATOM 286 C HIS A 19 6.099 -2.061 1.559 1.00 0.00 C ATOM 287 O HIS A 19 5.603 -3.164 1.441 1.00 0.00 O ATOM 288 CB HIS A 19 7.895 -1.279 -0.017 1.00 0.00 C ATOM 289 CG HIS A 19 8.102 -0.812 -1.432 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.272 0.440 -1.969 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 8.154 -1.692 -2.501 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 8.426 0.342 -3.348 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.347 -0.965 -3.616 1.00 0.00 N flip ATOM 0 H HIS A 19 7.004 0.840 0.596 1.00 0.00 H new ATOM 0 HA HIS A 19 5.778 -1.546 -0.475 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.480 -0.666 0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.247 -2.305 0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.057 -2.766 -2.448 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.577 1.148 -4.051 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.424 -1.363 -4.552 1.00 0.00 H new ATOM 301 N GLU A 20 6.384 -1.568 2.734 1.00 0.00 N ATOM 302 CA GLU A 20 6.102 -2.362 3.964 1.00 0.00 C ATOM 303 C GLU A 20 4.603 -2.345 4.270 1.00 0.00 C ATOM 304 O GLU A 20 4.099 -3.181 4.994 1.00 0.00 O ATOM 305 CB GLU A 20 6.884 -1.660 5.076 1.00 0.00 C ATOM 306 CG GLU A 20 6.965 -2.576 6.299 1.00 0.00 C ATOM 307 CD GLU A 20 7.080 -1.728 7.566 1.00 0.00 C ATOM 308 OE1 GLU A 20 6.081 -1.152 7.963 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.167 -1.667 8.118 1.00 0.00 O ATOM 0 H GLU A 20 6.800 -0.651 2.895 1.00 0.00 H new ATOM 0 HA GLU A 20 6.393 -3.407 3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.886 -1.410 4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.396 -0.722 5.342 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.079 -3.209 6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.826 -3.239 6.213 1.00 0.00 H new ATOM 316 N CYS A 21 3.887 -1.401 3.725 1.00 0.00 N ATOM 317 CA CYS A 21 2.420 -1.333 3.985 1.00 0.00 C ATOM 318 C CYS A 21 1.734 -2.590 3.446 1.00 0.00 C ATOM 319 O CYS A 21 0.856 -3.149 4.074 1.00 0.00 O ATOM 320 CB CYS A 21 1.937 -0.097 3.227 1.00 0.00 C ATOM 321 SG CYS A 21 0.127 -0.064 3.220 1.00 0.00 S ATOM 0 H CYS A 21 4.253 -0.674 3.111 1.00 0.00 H new ATOM 0 HA CYS A 21 2.192 -1.272 5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.326 0.806 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.315 -0.113 2.205 1.00 0.00 H new ATOM 326 N CYS A 22 2.127 -3.037 2.286 1.00 0.00 N ATOM 327 CA CYS A 22 1.498 -4.256 1.705 1.00 0.00 C ATOM 328 C CYS A 22 2.075 -5.512 2.363 1.00 0.00 C ATOM 329 O CYS A 22 1.444 -6.548 2.401 1.00 0.00 O ATOM 330 CB CYS A 22 1.856 -4.211 0.219 1.00 0.00 C ATOM 331 SG CYS A 22 1.185 -2.700 -0.520 1.00 0.00 S ATOM 0 H CYS A 22 2.857 -2.611 1.715 1.00 0.00 H new ATOM 0 HA CYS A 22 0.420 -4.284 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.938 -4.240 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.453 -5.087 -0.289 1.00 0.00 H new ATOM 336 N ARG A 23 3.269 -5.430 2.883 1.00 0.00 N ATOM 337 CA ARG A 23 3.881 -6.623 3.535 1.00 0.00 C ATOM 338 C ARG A 23 3.449 -6.712 5.002 1.00 0.00 C ATOM 339 O ARG A 23 3.603 -7.732 5.643 1.00 0.00 O ATOM 340 CB ARG A 23 5.389 -6.397 3.435 1.00 0.00 C ATOM 341 CG ARG A 23 5.934 -7.113 2.199 1.00 0.00 C ATOM 342 CD ARG A 23 7.425 -7.398 2.390 1.00 0.00 C ATOM 343 NE ARG A 23 8.116 -6.478 1.445 1.00 0.00 N ATOM 344 CZ ARG A 23 8.381 -6.871 0.228 1.00 0.00 C ATOM 345 NH1 ARG A 23 7.814 -7.946 -0.248 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.213 -6.190 -0.511 1.00 0.00 N ATOM 0 H ARG A 23 3.847 -4.590 2.885 1.00 0.00 H new ATOM 0 HA ARG A 23 3.573 -7.554 3.059 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.604 -5.330 3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.883 -6.771 4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.393 -8.045 2.037 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.781 -6.498 1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.734 -7.212 3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.659 -8.439 2.170 1.00 0.00 H new ATOM 0 HE ARG A 23 8.382 -5.541 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.164 -8.479 0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.021 -8.253 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.657 -5.351 -0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.420 -6.497 -1.461 1.00 0.00 H new ATOM 360 N ALA A 24 2.915 -5.650 5.540 1.00 0.00 N ATOM 361 CA ALA A 24 2.480 -5.675 6.966 1.00 0.00 C ATOM 362 C ALA A 24 1.044 -6.195 7.075 1.00 0.00 C ATOM 363 O ALA A 24 0.660 -6.784 8.067 1.00 0.00 O ATOM 364 CB ALA A 24 2.561 -4.221 7.431 1.00 0.00 C ATOM 0 H ALA A 24 2.761 -4.766 5.054 1.00 0.00 H new ATOM 0 HA ALA A 24 3.101 -6.333 7.574 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.255 -4.155 8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.586 -3.863 7.330 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.900 -3.606 6.820 1.00 0.00 H new ATOM 370 N HIS A 25 0.247 -5.981 6.065 1.00 0.00 N ATOM 371 CA HIS A 25 -1.164 -6.461 6.114 1.00 0.00 C ATOM 372 C HIS A 25 -1.301 -7.789 5.364 1.00 0.00 C ATOM 373 O HIS A 25 -2.238 -7.996 4.617 1.00 0.00 O ATOM 374 CB HIS A 25 -1.977 -5.366 5.423 1.00 0.00 C ATOM 375 CG HIS A 25 -2.211 -4.235 6.385 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.181 -3.425 6.839 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.351 -3.764 6.988 1.00 0.00 C ATOM 378 CE1 HIS A 25 -1.717 -2.519 7.677 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.038 -2.681 7.803 1.00 0.00 N ATOM 0 H HIS A 25 0.511 -5.495 5.208 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.504 -6.640 7.134 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.446 -5.005 4.542 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.930 -5.768 5.078 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.341 -4.173 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.149 -1.754 8.186 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.678 -2.129 8.374 1.00 0.00 H new ATOM 387 N GLY A 26 -0.377 -8.689 5.556 1.00 0.00 N ATOM 388 CA GLY A 26 -0.458 -10.002 4.855 1.00 0.00 C ATOM 389 C GLY A 26 -0.600 -9.772 3.350 1.00 0.00 C ATOM 390 O GLY A 26 -1.027 -10.642 2.617 1.00 0.00 O ATOM 0 H GLY A 26 0.431 -8.573 6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.436 -10.591 5.060 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.308 -10.573 5.228 1.00 0.00 H new ATOM 394 N ARG A 27 -0.246 -8.607 2.880 1.00 0.00 N ATOM 395 CA ARG A 27 -0.361 -8.325 1.421 1.00 0.00 C ATOM 396 C ARG A 27 1.009 -8.455 0.748 1.00 0.00 C ATOM 397 O ARG A 27 2.016 -8.641 1.402 1.00 0.00 O ATOM 398 CB ARG A 27 -0.872 -6.886 1.335 1.00 0.00 C ATOM 399 CG ARG A 27 -2.187 -6.857 0.556 1.00 0.00 C ATOM 400 CD ARG A 27 -3.301 -7.474 1.405 1.00 0.00 C ATOM 401 NE ARG A 27 -4.350 -7.876 0.427 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.470 -8.398 0.847 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.809 -8.293 2.103 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.252 -9.025 0.011 1.00 0.00 N ATOM 0 H ARG A 27 0.118 -7.838 3.443 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.028 -9.023 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.021 -6.481 2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.132 -6.255 0.843 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.443 -5.831 0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.080 -7.408 -0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.938 -8.332 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.689 -6.757 2.129 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.193 -7.743 -0.572 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.199 -7.803 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.684 -8.701 2.431 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.988 -9.107 -0.971 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.127 -9.433 0.339 1.00 0.00 H new ATOM 418 N SER A 28 1.055 -8.357 -0.552 1.00 0.00 N ATOM 419 CA SER A 28 2.362 -8.478 -1.262 1.00 0.00 C ATOM 420 C SER A 28 3.109 -7.141 -1.231 1.00 0.00 C ATOM 421 O SER A 28 3.083 -6.427 -0.249 1.00 0.00 O ATOM 422 CB SER A 28 1.999 -8.855 -2.696 1.00 0.00 C ATOM 423 OG SER A 28 3.106 -9.505 -3.305 1.00 0.00 O ATOM 0 H SER A 28 0.247 -8.199 -1.153 1.00 0.00 H new ATOM 0 HA SER A 28 3.016 -9.217 -0.799 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.129 -9.511 -2.703 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.730 -7.963 -3.262 1.00 0.00 H new ATOM 0 HG SER A 28 2.876 -9.750 -4.225 1.00 0.00 H new ATOM 429 N GLY A 29 3.775 -6.799 -2.300 1.00 0.00 N ATOM 430 CA GLY A 29 4.525 -5.512 -2.333 1.00 0.00 C ATOM 431 C GLY A 29 3.578 -4.375 -2.719 1.00 0.00 C ATOM 432 O GLY A 29 2.376 -4.478 -2.572 1.00 0.00 O ATOM 0 H GLY A 29 3.832 -7.356 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.969 -5.313 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.344 -5.575 -3.049 1.00 0.00 H new ATOM 436 N TYR A 30 4.109 -3.289 -3.209 1.00 0.00 N ATOM 437 CA TYR A 30 3.238 -2.145 -3.601 1.00 0.00 C ATOM 438 C TYR A 30 2.946 -2.187 -5.107 1.00 0.00 C ATOM 439 O TYR A 30 3.801 -2.515 -5.906 1.00 0.00 O ATOM 440 CB TYR A 30 4.034 -0.886 -3.213 1.00 0.00 C ATOM 441 CG TYR A 30 4.875 -0.398 -4.375 1.00 0.00 C ATOM 442 CD1 TYR A 30 5.870 -1.220 -4.920 1.00 0.00 C ATOM 443 CD2 TYR A 30 4.657 0.880 -4.905 1.00 0.00 C ATOM 444 CE1 TYR A 30 6.644 -0.764 -5.994 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.432 1.335 -5.978 1.00 0.00 C ATOM 446 CZ TYR A 30 6.425 0.514 -6.523 1.00 0.00 C ATOM 447 OH TYR A 30 7.189 0.962 -7.582 1.00 0.00 O ATOM 0 H TYR A 30 5.108 -3.144 -3.355 1.00 0.00 H new ATOM 0 HA TYR A 30 2.268 -2.169 -3.105 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.348 -0.099 -2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.677 -1.106 -2.361 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.040 -2.205 -4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.890 1.515 -4.485 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.410 -1.398 -6.415 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.263 2.321 -6.386 1.00 0.00 H new ATOM 0 HH TYR A 30 6.908 1.868 -7.828 1.00 0.00 H new ATOM 457 N ALA A 31 1.748 -1.853 -5.499 1.00 0.00 N ATOM 458 CA ALA A 31 1.405 -1.869 -6.950 1.00 0.00 C ATOM 459 C ALA A 31 1.315 -0.449 -7.485 1.00 0.00 C ATOM 460 O ALA A 31 2.023 -0.067 -8.397 1.00 0.00 O ATOM 461 CB ALA A 31 0.025 -2.520 -7.042 1.00 0.00 C ATOM 0 H ALA A 31 0.991 -1.569 -4.877 1.00 0.00 H new ATOM 0 HA ALA A 31 2.159 -2.404 -7.528 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.288 -2.563 -8.085 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.071 -3.530 -6.635 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.694 -1.932 -6.472 1.00 0.00 H new ATOM 467 N TYR A 32 0.419 0.326 -6.946 1.00 0.00 N ATOM 468 CA TYR A 32 0.249 1.713 -7.446 1.00 0.00 C ATOM 469 C TYR A 32 -0.829 2.439 -6.638 1.00 0.00 C ATOM 470 O TYR A 32 -1.798 1.846 -6.207 1.00 0.00 O ATOM 471 CB TYR A 32 -0.210 1.524 -8.890 1.00 0.00 C ATOM 472 CG TYR A 32 -1.301 0.474 -8.927 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.623 0.837 -8.651 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.992 -0.859 -9.233 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.639 -0.125 -8.681 1.00 0.00 C ATOM 476 CE2 TYR A 32 -2.008 -1.822 -9.262 1.00 0.00 C ATOM 477 CZ TYR A 32 -3.331 -1.455 -8.988 1.00 0.00 C ATOM 478 OH TYR A 32 -4.331 -2.405 -9.019 1.00 0.00 O ATOM 0 H TYR A 32 -0.202 0.058 -6.182 1.00 0.00 H new ATOM 0 HA TYR A 32 1.158 2.309 -7.364 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.580 2.466 -9.294 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.629 1.217 -9.515 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.861 1.863 -8.414 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.028 -1.143 -9.446 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.659 0.159 -8.468 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.771 -2.849 -9.496 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.947 -3.277 -9.249 1.00 0.00 H new ATOM 488 N CYS A 33 -0.681 3.719 -6.441 1.00 0.00 N ATOM 489 CA CYS A 33 -1.712 4.474 -5.676 1.00 0.00 C ATOM 490 C CYS A 33 -2.710 5.102 -6.649 1.00 0.00 C ATOM 491 O CYS A 33 -2.392 6.024 -7.374 1.00 0.00 O ATOM 492 CB CYS A 33 -0.940 5.551 -4.917 1.00 0.00 C ATOM 493 SG CYS A 33 -1.413 5.518 -3.170 1.00 0.00 S ATOM 0 H CYS A 33 0.107 4.274 -6.775 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.280 3.839 -4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.132 5.383 -5.017 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.150 6.532 -5.343 1.00 0.00 H new ATOM 498 N SER A 34 -3.911 4.601 -6.676 1.00 0.00 N ATOM 499 CA SER A 34 -4.931 5.155 -7.609 1.00 0.00 C ATOM 500 C SER A 34 -5.548 6.433 -7.030 1.00 0.00 C ATOM 501 O SER A 34 -4.877 7.224 -6.398 1.00 0.00 O ATOM 502 CB SER A 34 -5.986 4.055 -7.736 1.00 0.00 C ATOM 503 OG SER A 34 -6.867 4.121 -6.622 1.00 0.00 O ATOM 0 H SER A 34 -4.232 3.830 -6.091 1.00 0.00 H new ATOM 0 HA SER A 34 -4.504 5.425 -8.575 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.545 4.176 -8.664 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.506 3.077 -7.778 1.00 0.00 H new ATOM 0 HG SER A 34 -6.345 4.179 -5.795 1.00 0.00 H new ATOM 509 N GLY A 35 -6.816 6.644 -7.250 1.00 0.00 N ATOM 510 CA GLY A 35 -7.474 7.873 -6.720 1.00 0.00 C ATOM 511 C GLY A 35 -7.279 7.954 -5.204 1.00 0.00 C ATOM 512 O GLY A 35 -6.186 8.172 -4.720 1.00 0.00 O ATOM 0 H GLY A 35 -7.427 6.018 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.052 8.757 -7.198 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.537 7.859 -6.959 1.00 0.00 H new ATOM 516 N GLY A 36 -8.330 7.783 -4.451 1.00 0.00 N ATOM 517 CA GLY A 36 -8.205 7.855 -2.968 1.00 0.00 C ATOM 518 C GLY A 36 -8.038 6.444 -2.400 1.00 0.00 C ATOM 519 O GLY A 36 -8.618 6.099 -1.390 1.00 0.00 O ATOM 0 H GLY A 36 -9.271 7.596 -4.799 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.349 8.472 -2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.089 8.328 -2.541 1.00 0.00 H new ATOM 523 N GLY A 37 -7.249 5.627 -3.040 1.00 0.00 N ATOM 524 CA GLY A 37 -7.047 4.239 -2.534 1.00 0.00 C ATOM 525 C GLY A 37 -5.765 3.659 -3.133 1.00 0.00 C ATOM 526 O GLY A 37 -5.474 3.841 -4.298 1.00 0.00 O ATOM 0 H GLY A 37 -6.736 5.859 -3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.983 4.243 -1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.900 3.615 -2.801 1.00 0.00 H new ATOM 530 N MET A 38 -4.997 2.957 -2.346 1.00 0.00 N ATOM 531 CA MET A 38 -3.738 2.361 -2.872 1.00 0.00 C ATOM 532 C MET A 38 -3.920 0.856 -3.073 1.00 0.00 C ATOM 533 O MET A 38 -4.727 0.226 -2.417 1.00 0.00 O ATOM 534 CB MET A 38 -2.684 2.636 -1.798 1.00 0.00 C ATOM 535 CG MET A 38 -1.419 1.832 -2.105 1.00 0.00 C ATOM 536 SD MET A 38 -0.624 2.495 -3.590 1.00 0.00 S ATOM 537 CE MET A 38 1.089 2.272 -3.051 1.00 0.00 C ATOM 0 H MET A 38 -5.187 2.771 -1.361 1.00 0.00 H new ATOM 0 HA MET A 38 -3.451 2.782 -3.835 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.452 3.701 -1.766 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.071 2.364 -0.816 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.732 1.879 -1.260 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.670 0.782 -2.253 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.748 2.880 -3.671 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.186 2.579 -2.010 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.367 1.222 -3.147 1.00 0.00 H new ATOM 547 N TYR A 39 -3.184 0.277 -3.977 1.00 0.00 N ATOM 548 CA TYR A 39 -3.321 -1.187 -4.219 1.00 0.00 C ATOM 549 C TYR A 39 -1.953 -1.861 -4.134 1.00 0.00 C ATOM 550 O TYR A 39 -0.939 -1.267 -4.442 1.00 0.00 O ATOM 551 CB TYR A 39 -3.893 -1.294 -5.631 1.00 0.00 C ATOM 552 CG TYR A 39 -5.255 -0.645 -5.661 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.375 0.742 -5.509 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.399 -1.432 -5.836 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.640 1.341 -5.531 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.664 -0.832 -5.858 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.785 0.554 -5.705 1.00 0.00 C ATOM 558 OH TYR A 39 -9.032 1.145 -5.728 1.00 0.00 O ATOM 0 H TYR A 39 -2.494 0.752 -4.559 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.959 -1.677 -3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.228 -0.807 -6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.968 -2.340 -5.928 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.492 1.349 -5.375 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.306 -2.502 -5.954 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.733 2.411 -5.414 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.547 -1.439 -5.993 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.718 0.457 -5.858 1.00 0.00 H new ATOM 568 N CYS A 40 -1.914 -3.095 -3.713 1.00 0.00 N ATOM 569 CA CYS A 40 -0.602 -3.800 -3.606 1.00 0.00 C ATOM 570 C CYS A 40 -0.477 -4.867 -4.698 1.00 0.00 C ATOM 571 O CYS A 40 -1.437 -5.212 -5.355 1.00 0.00 O ATOM 572 CB CYS A 40 -0.607 -4.447 -2.220 1.00 0.00 C ATOM 573 SG CYS A 40 -0.734 -3.164 -0.951 1.00 0.00 S ATOM 0 H CYS A 40 -2.728 -3.645 -3.439 1.00 0.00 H new ATOM 0 HA CYS A 40 0.240 -3.119 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.443 -5.141 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.304 -5.027 -2.075 1.00 0.00 H new ATOM 578 N ASN A 41 0.704 -5.387 -4.897 1.00 0.00 N ATOM 579 CA ASN A 41 0.892 -6.429 -5.946 1.00 0.00 C ATOM 580 C ASN A 41 0.441 -7.795 -5.423 1.00 0.00 C ATOM 581 O ASN A 41 -0.067 -7.845 -4.315 1.00 0.00 O ATOM 582 CB ASN A 41 2.395 -6.432 -6.232 1.00 0.00 C ATOM 583 CG ASN A 41 2.628 -6.280 -7.736 1.00 0.00 C ATOM 584 OD1 ASN A 41 1.700 -6.055 -8.487 1.00 0.00 O ATOM 585 ND2 ASN A 41 3.840 -6.391 -8.210 1.00 0.00 N ATOM 586 OXT ASN A 41 0.609 -8.768 -6.140 1.00 0.00 O ATOM 0 H ASN A 41 1.546 -5.135 -4.379 1.00 0.00 H new ATOM 0 HA ASN A 41 0.306 -6.225 -6.842 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.880 -5.618 -5.694 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.842 -7.360 -5.876 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.008 -6.289 -9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.619 -6.580 -7.579 1.00 0.00 H new TER 593 ASN A 41