USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot -69:sc= 0.265 USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= -1.1 F(o=-5.6,f=-0.84) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 64:sc= -4.18! USER MOD Single : A 13 GLN : amide:sc= -1.88 K(o=-1.9,f=-4.3) USER MOD Single : A 16 GLN : amide:sc= -0.35 K(o=-0.35,f=-2.2!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.45 USER MOD Single : A 37 HIS :FLIP no HE2:sc= -4.05! C(o=-4.6!,f=-4.1!) USER MOD Single : A 39 THR OG1 : rot 33:sc= 0.39 USER MOD Single : A 53 TYR OH : rot 156:sc= -4.28! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -74:sc= 0.121 USER MOD Single : A 57 GLN : amide:sc= -5.13! C(o=-5.1!,f=-10!) USER MOD Single : A 60 THR OG1 : rot 58:sc= 1.73 USER MOD Single : A 61 THR OG1 : rot -102:sc= 0.766 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.613 -17.915 -4.852 1.00 0.00 N ATOM 2 CA GLY A 1 -15.738 -16.723 -4.671 1.00 0.00 C ATOM 3 C GLY A 1 -16.303 -15.737 -3.668 1.00 0.00 C ATOM 4 O GLY A 1 -17.237 -14.996 -3.974 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.184 -18.559 -5.547 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.720 -18.408 -3.943 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.547 -17.611 -5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.751 -17.047 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.605 -16.224 -5.631 1.00 0.00 H new ATOM 10 N SER A 2 -15.735 -15.727 -2.467 1.00 0.00 N ATOM 11 CA SER A 2 -16.188 -14.825 -1.415 1.00 0.00 C ATOM 12 C SER A 2 -15.967 -13.370 -1.814 1.00 0.00 C ATOM 13 O SER A 2 -14.997 -13.044 -2.499 1.00 0.00 O ATOM 14 CB SER A 2 -15.453 -15.124 -0.107 1.00 0.00 C ATOM 15 OG SER A 2 -16.143 -16.098 0.656 1.00 0.00 O ATOM 0 H SER A 2 -14.960 -16.333 -2.198 1.00 0.00 H new ATOM 0 HA SER A 2 -17.256 -14.985 -1.269 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.445 -15.476 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.352 -14.207 0.474 1.00 0.00 H new ATOM 0 HG SER A 2 -15.651 -16.272 1.486 1.00 0.00 H new ATOM 21 N HIS A 3 -16.872 -12.499 -1.381 1.00 0.00 N ATOM 22 CA HIS A 3 -16.775 -11.078 -1.692 1.00 0.00 C ATOM 23 C HIS A 3 -16.030 -10.331 -0.590 1.00 0.00 C ATOM 24 O HIS A 3 -16.587 -10.053 0.471 1.00 0.00 O ATOM 25 CB HIS A 3 -18.171 -10.479 -1.882 1.00 0.00 C ATOM 26 CG HIS A 3 -18.419 -9.973 -3.269 1.00 0.00 C ATOM 27 ND1 HIS A 3 -17.929 -8.769 -3.730 1.00 0.00 N ATOM 28 CD2 HIS A 3 -19.109 -10.515 -4.301 1.00 0.00 C ATOM 29 CE1 HIS A 3 -18.307 -8.593 -4.984 1.00 0.00 C ATOM 30 NE2 HIS A 3 -19.023 -9.638 -5.353 1.00 0.00 N ATOM 0 H HIS A 3 -17.681 -12.752 -0.814 1.00 0.00 H new ATOM 0 HA HIS A 3 -16.214 -10.971 -2.621 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -18.918 -11.235 -1.640 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -18.306 -9.660 -1.175 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -19.630 -11.461 -4.297 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -18.070 -7.739 -5.602 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -19.445 -9.772 -6.272 1.00 0.00 H new ATOM 39 N THR A 4 -14.767 -10.009 -0.850 1.00 0.00 N ATOM 40 CA THR A 4 -13.945 -9.295 0.120 1.00 0.00 C ATOM 41 C THR A 4 -13.387 -8.005 -0.482 1.00 0.00 C ATOM 42 O THR A 4 -12.595 -8.046 -1.423 1.00 0.00 O ATOM 43 CB THR A 4 -12.795 -10.185 0.597 1.00 0.00 C ATOM 44 OG1 THR A 4 -13.116 -11.554 0.425 1.00 0.00 O ATOM 45 CG2 THR A 4 -12.441 -9.975 2.053 1.00 0.00 C ATOM 0 H THR A 4 -14.291 -10.231 -1.724 1.00 0.00 H new ATOM 0 HA THR A 4 -14.575 -9.036 0.971 1.00 0.00 H new ATOM 0 HB THR A 4 -11.937 -9.901 -0.013 1.00 0.00 H new ATOM 0 HG1 THR A 4 -12.368 -12.107 0.734 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.619 -10.636 2.327 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.141 -8.939 2.209 1.00 0.00 H new ATOM 0 HG23 THR A 4 -13.308 -10.198 2.674 1.00 0.00 H new ATOM 53 N PRO A 5 -13.793 -6.837 0.052 1.00 0.00 N ATOM 54 CA PRO A 5 -13.322 -5.540 -0.446 1.00 0.00 C ATOM 55 C PRO A 5 -11.845 -5.307 -0.146 1.00 0.00 C ATOM 56 O PRO A 5 -11.194 -6.129 0.499 1.00 0.00 O ATOM 57 CB PRO A 5 -14.187 -4.530 0.312 1.00 0.00 C ATOM 58 CG PRO A 5 -14.598 -5.239 1.555 1.00 0.00 C ATOM 59 CD PRO A 5 -14.735 -6.688 1.177 1.00 0.00 C ATOM 0 HA PRO A 5 -13.408 -5.465 -1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.628 -3.623 0.541 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.054 -4.230 -0.277 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.855 -5.109 2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.540 -4.844 1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.477 -7.346 2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.756 -6.932 0.882 1.00 0.00 H new ATOM 67 N ASP A 6 -11.322 -4.180 -0.619 1.00 0.00 N ATOM 68 CA ASP A 6 -9.919 -3.837 -0.402 1.00 0.00 C ATOM 69 C ASP A 6 -9.794 -2.511 0.341 1.00 0.00 C ATOM 70 O ASP A 6 -10.749 -1.739 0.418 1.00 0.00 O ATOM 71 CB ASP A 6 -9.178 -3.757 -1.738 1.00 0.00 C ATOM 72 CG ASP A 6 -9.933 -2.943 -2.771 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.654 -2.003 -2.375 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.802 -3.244 -3.976 1.00 0.00 O ATOM 0 H ASP A 6 -11.847 -3.489 -1.155 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.469 -4.620 0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.195 -3.314 -1.579 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.016 -4.764 -2.121 1.00 0.00 H new ATOM 79 N GLU A 7 -8.609 -2.253 0.886 1.00 0.00 N ATOM 80 CA GLU A 7 -8.362 -1.010 1.625 1.00 0.00 C ATOM 81 C GLU A 7 -6.912 -0.574 1.465 1.00 0.00 C ATOM 82 O GLU A 7 -6.011 -1.408 1.449 1.00 0.00 O ATOM 83 CB GLU A 7 -8.686 -1.201 3.108 1.00 0.00 C ATOM 84 CG GLU A 7 -7.912 -2.336 3.758 1.00 0.00 C ATOM 85 CD GLU A 7 -7.628 -2.082 5.225 1.00 0.00 C ATOM 86 OE1 GLU A 7 -7.659 -0.905 5.641 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.375 -3.061 5.959 1.00 0.00 O ATOM 0 H GLU A 7 -7.807 -2.881 0.833 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.010 -0.234 1.217 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.472 -0.274 3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.754 -1.391 3.217 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.478 -3.262 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.970 -2.478 3.229 1.00 0.00 H new ATOM 94 N SER A 8 -6.682 0.730 1.330 1.00 0.00 N ATOM 95 CA SER A 8 -5.320 1.230 1.152 1.00 0.00 C ATOM 96 C SER A 8 -4.902 2.219 2.241 1.00 0.00 C ATOM 97 O SER A 8 -5.717 2.975 2.778 1.00 0.00 O ATOM 98 CB SER A 8 -5.176 1.884 -0.224 1.00 0.00 C ATOM 99 OG SER A 8 -6.065 1.302 -1.162 1.00 0.00 O ATOM 0 H SER A 8 -7.406 1.449 1.340 1.00 0.00 H new ATOM 0 HA SER A 8 -4.656 0.369 1.229 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.375 2.953 -0.145 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.150 1.776 -0.576 1.00 0.00 H new ATOM 0 HG SER A 8 -6.990 1.476 -0.888 1.00 0.00 H new ATOM 105 N PHE A 9 -3.604 2.211 2.538 1.00 0.00 N ATOM 106 CA PHE A 9 -3.019 3.096 3.525 1.00 0.00 C ATOM 107 C PHE A 9 -1.733 3.670 2.956 1.00 0.00 C ATOM 108 O PHE A 9 -0.902 2.936 2.405 1.00 0.00 O ATOM 109 CB PHE A 9 -2.733 2.358 4.843 1.00 0.00 C ATOM 110 CG PHE A 9 -3.271 0.953 4.890 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.768 -0.024 4.046 1.00 0.00 C ATOM 112 CD2 PHE A 9 -4.280 0.613 5.777 1.00 0.00 C ATOM 113 CE1 PHE A 9 -3.262 -1.314 4.086 1.00 0.00 C ATOM 114 CE2 PHE A 9 -4.778 -0.675 5.821 1.00 0.00 C ATOM 115 CZ PHE A 9 -4.268 -1.640 4.974 1.00 0.00 C ATOM 0 H PHE A 9 -2.931 1.585 2.095 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.725 3.896 3.748 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.655 2.328 5.004 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.163 2.928 5.667 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.981 0.225 3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.682 1.364 6.442 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.862 -2.067 3.423 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.565 -0.927 6.517 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.655 -2.648 5.006 1.00 0.00 H new ATOM 125 N LEU A 10 -1.575 4.978 3.071 1.00 0.00 N ATOM 126 CA LEU A 10 -0.383 5.633 2.559 1.00 0.00 C ATOM 127 C LEU A 10 0.611 5.852 3.690 1.00 0.00 C ATOM 128 O LEU A 10 0.274 6.414 4.732 1.00 0.00 O ATOM 129 CB LEU A 10 -0.742 6.944 1.866 1.00 0.00 C ATOM 130 CG LEU A 10 -0.295 7.016 0.405 1.00 0.00 C ATOM 131 CD1 LEU A 10 -0.706 8.341 -0.219 1.00 0.00 C ATOM 132 CD2 LEU A 10 1.211 6.812 0.300 1.00 0.00 C ATOM 0 H LEU A 10 -2.251 5.603 3.510 1.00 0.00 H new ATOM 0 HA LEU A 10 0.085 4.990 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.822 7.084 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.289 7.770 2.415 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.789 6.216 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.378 8.371 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.791 8.442 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.244 9.161 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.513 6.866 -0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.724 7.589 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.475 5.835 0.704 1.00 0.00 H new ATOM 144 N CYS A 11 1.827 5.364 3.488 1.00 0.00 N ATOM 145 CA CYS A 11 2.872 5.459 4.503 1.00 0.00 C ATOM 146 C CYS A 11 3.892 6.539 4.177 1.00 0.00 C ATOM 147 O CYS A 11 4.251 6.751 3.019 1.00 0.00 O ATOM 148 CB CYS A 11 3.580 4.109 4.649 1.00 0.00 C ATOM 149 SG CYS A 11 2.753 2.938 5.779 1.00 0.00 S ATOM 0 H CYS A 11 2.117 4.897 2.629 1.00 0.00 H new ATOM 0 HA CYS A 11 2.391 5.732 5.442 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.662 3.648 3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.595 4.282 5.005 1.00 0.00 H new ATOM 154 N TYR A 12 4.364 7.208 5.223 1.00 0.00 N ATOM 155 CA TYR A 12 5.360 8.262 5.079 1.00 0.00 C ATOM 156 C TYR A 12 6.639 7.889 5.820 1.00 0.00 C ATOM 157 O TYR A 12 6.598 7.482 6.985 1.00 0.00 O ATOM 158 CB TYR A 12 4.829 9.590 5.622 1.00 0.00 C ATOM 159 CG TYR A 12 3.389 9.872 5.263 1.00 0.00 C ATOM 160 CD1 TYR A 12 2.350 9.349 6.022 1.00 0.00 C ATOM 161 CD2 TYR A 12 3.068 10.667 4.170 1.00 0.00 C ATOM 162 CE1 TYR A 12 1.031 9.612 5.702 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.753 10.933 3.843 1.00 0.00 C ATOM 164 CZ TYR A 12 0.738 10.404 4.611 1.00 0.00 C ATOM 165 OH TYR A 12 -0.573 10.671 4.290 1.00 0.00 O ATOM 0 H TYR A 12 4.071 7.037 6.185 1.00 0.00 H new ATOM 0 HA TYR A 12 5.577 8.375 4.017 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.929 9.592 6.707 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.452 10.400 5.243 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.576 8.727 6.876 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.860 11.084 3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.234 9.200 6.303 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.521 11.553 2.989 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.005 9.852 3.970 1.00 0.00 H new ATOM 175 N GLN A 13 7.769 8.038 5.138 1.00 0.00 N ATOM 176 CA GLN A 13 9.069 7.730 5.726 1.00 0.00 C ATOM 177 C GLN A 13 9.943 8.979 5.735 1.00 0.00 C ATOM 178 O GLN A 13 9.669 9.943 5.018 1.00 0.00 O ATOM 179 CB GLN A 13 9.774 6.603 4.955 1.00 0.00 C ATOM 180 CG GLN A 13 8.943 5.997 3.835 1.00 0.00 C ATOM 181 CD GLN A 13 7.717 5.266 4.347 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.515 5.139 5.555 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.892 4.779 3.428 1.00 0.00 N ATOM 0 H GLN A 13 7.812 8.371 4.175 1.00 0.00 H new ATOM 0 HA GLN A 13 8.908 7.392 6.750 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.702 6.991 4.534 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.048 5.815 5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.631 6.786 3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.561 5.305 3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.099 4.908 2.437 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.051 4.276 3.712 1.00 0.00 H new ATOM 192 N PRO A 14 11.013 8.978 6.546 1.00 0.00 N ATOM 193 CA PRO A 14 11.932 10.115 6.653 1.00 0.00 C ATOM 194 C PRO A 14 12.318 10.722 5.304 1.00 0.00 C ATOM 195 O PRO A 14 12.805 11.851 5.248 1.00 0.00 O ATOM 196 CB PRO A 14 13.157 9.501 7.328 1.00 0.00 C ATOM 197 CG PRO A 14 12.608 8.402 8.170 1.00 0.00 C ATOM 198 CD PRO A 14 11.410 7.864 7.431 1.00 0.00 C ATOM 0 HA PRO A 14 11.478 10.943 7.198 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.866 9.121 6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.688 10.237 7.932 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.353 7.621 8.325 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.324 8.771 9.155 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.660 6.970 6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.607 7.591 8.116 1.00 0.00 H new ATOM 206 N ASP A 15 12.113 9.979 4.217 1.00 0.00 N ATOM 207 CA ASP A 15 12.467 10.482 2.887 1.00 0.00 C ATOM 208 C ASP A 15 11.849 9.625 1.784 1.00 0.00 C ATOM 209 O ASP A 15 12.429 9.480 0.708 1.00 0.00 O ATOM 210 CB ASP A 15 13.990 10.504 2.730 1.00 0.00 C ATOM 211 CG ASP A 15 14.524 11.897 2.457 1.00 0.00 C ATOM 212 OD1 ASP A 15 14.520 12.315 1.280 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.947 12.570 3.421 1.00 0.00 O ATOM 0 H ASP A 15 11.711 9.042 4.227 1.00 0.00 H new ATOM 0 HA ASP A 15 12.071 11.493 2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.451 10.112 3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.278 9.841 1.914 1.00 0.00 H new ATOM 218 N GLN A 16 10.677 9.053 2.049 1.00 0.00 N ATOM 219 CA GLN A 16 10.012 8.208 1.054 1.00 0.00 C ATOM 220 C GLN A 16 8.494 8.228 1.220 1.00 0.00 C ATOM 221 O GLN A 16 7.972 8.691 2.235 1.00 0.00 O ATOM 222 CB GLN A 16 10.526 6.770 1.160 1.00 0.00 C ATOM 223 CG GLN A 16 11.567 6.419 0.108 1.00 0.00 C ATOM 224 CD GLN A 16 12.922 6.098 0.709 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.028 5.769 1.891 1.00 0.00 O ATOM 226 NE2 GLN A 16 13.967 6.194 -0.104 1.00 0.00 N ATOM 0 H GLN A 16 10.172 9.155 2.930 1.00 0.00 H new ATOM 0 HA GLN A 16 10.247 8.610 0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.956 6.618 2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.684 6.084 1.070 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.219 5.563 -0.470 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.671 7.252 -0.587 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.833 6.470 -1.077 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.904 5.992 0.244 1.00 0.00 H new ATOM 235 N VAL A 17 7.795 7.716 0.210 1.00 0.00 N ATOM 236 CA VAL A 17 6.334 7.660 0.226 1.00 0.00 C ATOM 237 C VAL A 17 5.848 6.351 -0.396 1.00 0.00 C ATOM 238 O VAL A 17 5.953 6.154 -1.607 1.00 0.00 O ATOM 239 CB VAL A 17 5.710 8.851 -0.538 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.092 9.845 0.434 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.746 9.537 -1.422 1.00 0.00 C ATOM 0 H VAL A 17 8.219 7.332 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 17 6.017 7.715 1.267 1.00 0.00 H new ATOM 0 HB VAL A 17 4.921 8.463 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.658 10.676 -0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.313 9.350 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.862 10.222 1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.281 10.371 -1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.563 9.909 -0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.136 8.823 -2.147 1.00 0.00 H new ATOM 251 N CYS A 18 5.331 5.452 0.440 1.00 0.00 N ATOM 252 CA CYS A 18 4.848 4.155 -0.036 1.00 0.00 C ATOM 253 C CYS A 18 3.337 4.011 0.143 1.00 0.00 C ATOM 254 O CYS A 18 2.794 4.333 1.198 1.00 0.00 O ATOM 255 CB CYS A 18 5.565 3.026 0.705 1.00 0.00 C ATOM 256 SG CYS A 18 7.347 2.913 0.337 1.00 0.00 S ATOM 0 H CYS A 18 5.236 5.596 1.445 1.00 0.00 H new ATOM 0 HA CYS A 18 5.066 4.093 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.434 3.169 1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.091 2.079 0.449 1.00 0.00 H new ATOM 261 N CYS A 19 2.667 3.513 -0.896 1.00 0.00 N ATOM 262 CA CYS A 19 1.212 3.312 -0.851 1.00 0.00 C ATOM 263 C CYS A 19 0.869 1.843 -1.046 1.00 0.00 C ATOM 264 O CYS A 19 1.519 1.152 -1.830 1.00 0.00 O ATOM 265 CB CYS A 19 0.518 4.118 -1.952 1.00 0.00 C ATOM 266 SG CYS A 19 -1.294 3.931 -1.994 1.00 0.00 S ATOM 0 H CYS A 19 3.103 3.241 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 19 0.866 3.649 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.759 5.173 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.925 3.816 -2.917 1.00 0.00 H new ATOM 271 N PHE A 20 -0.166 1.364 -0.362 1.00 0.00 N ATOM 272 CA PHE A 20 -0.564 -0.039 -0.537 1.00 0.00 C ATOM 273 C PHE A 20 -2.052 -0.279 -0.311 1.00 0.00 C ATOM 274 O PHE A 20 -2.654 0.248 0.622 1.00 0.00 O ATOM 275 CB PHE A 20 0.229 -0.994 0.370 1.00 0.00 C ATOM 276 CG PHE A 20 1.466 -0.423 1.015 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.420 0.715 1.809 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.683 -1.064 0.847 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.566 1.196 2.415 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.830 -0.582 1.445 1.00 0.00 C ATOM 281 CZ PHE A 20 3.771 0.549 2.230 1.00 0.00 C ATOM 0 H PHE A 20 -0.730 1.900 0.297 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.333 -0.254 -1.580 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.435 -1.350 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.520 -1.864 -0.219 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.481 1.229 1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.735 -1.955 0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.518 2.080 3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.772 -1.090 1.298 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.666 0.929 2.700 1.00 0.00 H new ATOM 291 N ILE A 21 -2.608 -1.136 -1.168 1.00 0.00 N ATOM 292 CA ILE A 21 -4.010 -1.545 -1.091 1.00 0.00 C ATOM 293 C ILE A 21 -4.065 -3.010 -0.699 1.00 0.00 C ATOM 294 O ILE A 21 -3.667 -3.877 -1.481 1.00 0.00 O ATOM 295 CB ILE A 21 -4.753 -1.360 -2.434 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.321 -0.066 -3.128 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.258 -1.364 -2.207 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.958 -0.260 -4.584 1.00 0.00 C ATOM 0 H ILE A 21 -2.096 -1.567 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.503 -0.914 -0.352 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.492 -2.194 -3.085 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.128 0.663 -3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.464 0.353 -2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.770 -1.233 -3.160 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.556 -2.313 -1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.527 -0.549 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.661 0.696 -5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.131 -0.966 -4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.820 -0.650 -5.125 1.00 0.00 H new ATOM 310 N CYS A 22 -4.527 -3.302 0.517 1.00 0.00 N ATOM 311 CA CYS A 22 -4.580 -4.689 0.951 1.00 0.00 C ATOM 312 C CYS A 22 -5.897 -5.348 0.515 1.00 0.00 C ATOM 313 O CYS A 22 -6.724 -4.724 -0.155 1.00 0.00 O ATOM 314 CB CYS A 22 -4.428 -4.840 2.471 1.00 0.00 C ATOM 315 SG CYS A 22 -2.723 -5.191 2.990 1.00 0.00 S ATOM 0 H CYS A 22 -4.859 -2.618 1.197 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.736 -5.187 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.767 -3.925 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.078 -5.644 2.816 1.00 0.00 H new ATOM 320 N ARG A 23 -6.093 -6.598 0.942 1.00 0.00 N ATOM 321 CA ARG A 23 -7.291 -7.365 0.653 1.00 0.00 C ATOM 322 C ARG A 23 -7.502 -8.296 1.845 1.00 0.00 C ATOM 323 O ARG A 23 -7.600 -9.518 1.683 1.00 0.00 O ATOM 324 CB ARG A 23 -7.124 -8.181 -0.634 1.00 0.00 C ATOM 325 CG ARG A 23 -8.397 -8.282 -1.462 1.00 0.00 C ATOM 326 CD ARG A 23 -9.522 -8.950 -0.687 1.00 0.00 C ATOM 327 NE ARG A 23 -9.695 -10.351 -1.072 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.721 -11.368 -0.210 1.00 0.00 C ATOM 329 NH1 ARG A 23 -9.577 -11.158 1.093 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.891 -12.605 -0.657 1.00 0.00 N ATOM 0 H ARG A 23 -5.411 -7.106 1.505 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.146 -6.706 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.340 -7.729 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.788 -9.185 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.710 -7.285 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.195 -8.848 -2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.312 -8.891 0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.452 -8.409 -0.859 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.803 -10.563 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.445 -10.210 1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.599 -11.945 1.742 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.001 -12.775 -1.657 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.912 -13.386 -0.001 1.00 0.00 H new ATOM 344 N GLY A 24 -7.497 -7.709 3.059 1.00 0.00 N ATOM 345 CA GLY A 24 -7.641 -8.486 4.265 1.00 0.00 C ATOM 346 C GLY A 24 -6.421 -8.392 5.166 1.00 0.00 C ATOM 347 O GLY A 24 -6.196 -9.284 5.985 1.00 0.00 O ATOM 0 H GLY A 24 -7.394 -6.705 3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.520 -8.143 4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.816 -9.529 4.003 1.00 0.00 H new ATOM 351 N ALA A 25 -5.614 -7.327 5.027 1.00 0.00 N ATOM 352 CA ALA A 25 -4.421 -7.200 5.866 1.00 0.00 C ATOM 353 C ALA A 25 -3.876 -5.766 5.879 1.00 0.00 C ATOM 354 O ALA A 25 -4.610 -4.813 5.619 1.00 0.00 O ATOM 355 CB ALA A 25 -3.359 -8.169 5.374 1.00 0.00 C ATOM 0 H ALA A 25 -5.762 -6.567 4.363 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.697 -7.443 6.892 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.468 -8.079 5.995 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.741 -9.188 5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.105 -7.936 4.340 1.00 0.00 H new ATOM 361 N ALA A 26 -2.579 -5.622 6.186 1.00 0.00 N ATOM 362 CA ALA A 26 -1.936 -4.307 6.236 1.00 0.00 C ATOM 363 C ALA A 26 -0.414 -4.459 6.206 1.00 0.00 C ATOM 364 O ALA A 26 0.144 -5.276 6.937 1.00 0.00 O ATOM 365 CB ALA A 26 -2.366 -3.559 7.489 1.00 0.00 C ATOM 0 H ALA A 26 -1.957 -6.401 6.403 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.246 -3.733 5.362 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.881 -2.583 7.515 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.448 -3.427 7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.077 -4.131 8.371 1.00 0.00 H new ATOM 371 N PRO A 27 0.281 -3.679 5.361 1.00 0.00 N ATOM 372 CA PRO A 27 1.744 -3.746 5.247 1.00 0.00 C ATOM 373 C PRO A 27 2.448 -3.504 6.577 1.00 0.00 C ATOM 374 O PRO A 27 1.984 -2.719 7.404 1.00 0.00 O ATOM 375 CB PRO A 27 2.088 -2.634 4.246 1.00 0.00 C ATOM 376 CG PRO A 27 0.875 -1.769 4.186 1.00 0.00 C ATOM 377 CD PRO A 27 -0.291 -2.674 4.454 1.00 0.00 C ATOM 0 HA PRO A 27 2.074 -4.735 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.960 -2.067 4.573 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.325 -3.047 3.266 1.00 0.00 H new ATOM 0 HG2 PRO A 27 0.928 -0.971 4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.783 -1.293 3.210 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.121 -2.139 4.915 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.672 -3.126 3.538 1.00 0.00 H new ATOM 385 N LEU A 28 3.573 -4.186 6.774 1.00 0.00 N ATOM 386 CA LEU A 28 4.348 -4.044 8.011 1.00 0.00 C ATOM 387 C LEU A 28 5.182 -2.761 7.993 1.00 0.00 C ATOM 388 O LEU A 28 6.133 -2.644 7.221 1.00 0.00 O ATOM 389 CB LEU A 28 5.271 -5.251 8.200 1.00 0.00 C ATOM 390 CG LEU A 28 4.558 -6.584 8.448 1.00 0.00 C ATOM 391 CD1 LEU A 28 4.805 -7.546 7.295 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.016 -7.199 9.763 1.00 0.00 C ATOM 0 H LEU A 28 3.970 -4.840 6.099 1.00 0.00 H new ATOM 0 HA LEU A 28 3.645 -3.991 8.842 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.897 -5.352 7.314 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.937 -5.051 9.040 1.00 0.00 H new ATOM 0 HG LEU A 28 3.487 -6.393 8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.290 -8.487 7.490 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.427 -7.110 6.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.875 -7.731 7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.499 -8.145 9.922 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.091 -7.375 9.728 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.787 -6.518 10.583 1.00 0.00 H new ATOM 404 N PRO A 29 4.842 -1.779 8.851 1.00 0.00 N ATOM 405 CA PRO A 29 5.573 -0.510 8.927 1.00 0.00 C ATOM 406 C PRO A 29 6.888 -0.649 9.688 1.00 0.00 C ATOM 407 O PRO A 29 7.018 -1.502 10.567 1.00 0.00 O ATOM 408 CB PRO A 29 4.610 0.397 9.688 1.00 0.00 C ATOM 409 CG PRO A 29 3.848 -0.529 10.572 1.00 0.00 C ATOM 410 CD PRO A 29 3.725 -1.827 9.817 1.00 0.00 C ATOM 0 HA PRO A 29 5.851 -0.133 7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.146 1.148 10.268 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.947 0.932 9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.367 -0.678 11.519 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.865 -0.121 10.807 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.808 -2.686 10.482 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.762 -1.907 9.312 1.00 0.00 H new ATOM 418 N SER A 30 7.864 0.187 9.345 1.00 0.00 N ATOM 419 CA SER A 30 9.170 0.140 10.004 1.00 0.00 C ATOM 420 C SER A 30 9.893 1.496 9.910 1.00 0.00 C ATOM 421 O SER A 30 10.286 2.053 10.935 1.00 0.00 O ATOM 422 CB SER A 30 10.037 -0.948 9.368 1.00 0.00 C ATOM 423 OG SER A 30 9.237 -1.962 8.785 1.00 0.00 O ATOM 0 H SER A 30 7.779 0.900 8.621 1.00 0.00 H new ATOM 0 HA SER A 30 9.006 -0.089 11.057 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.681 -0.506 8.607 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.690 -1.385 10.124 1.00 0.00 H new ATOM 0 HG SER A 30 9.815 -2.644 8.384 1.00 0.00 H new ATOM 429 N GLU A 31 10.087 2.031 8.683 1.00 0.00 N ATOM 430 CA GLU A 31 10.781 3.310 8.526 1.00 0.00 C ATOM 431 C GLU A 31 9.797 4.476 8.443 1.00 0.00 C ATOM 432 O GLU A 31 10.083 5.489 7.808 1.00 0.00 O ATOM 433 CB GLU A 31 11.652 3.283 7.269 1.00 0.00 C ATOM 434 CG GLU A 31 10.864 3.062 5.988 1.00 0.00 C ATOM 435 CD GLU A 31 11.126 1.702 5.370 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.171 0.706 6.124 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.287 1.632 4.134 1.00 0.00 O ATOM 0 H GLU A 31 9.777 1.602 7.811 1.00 0.00 H new ATOM 0 HA GLU A 31 11.408 3.457 9.405 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.196 4.225 7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.396 2.493 7.369 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.799 3.162 6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.121 3.840 5.269 1.00 0.00 H new ATOM 444 N GLY A 32 8.642 4.335 9.089 1.00 0.00 N ATOM 445 CA GLY A 32 7.651 5.405 9.064 1.00 0.00 C ATOM 446 C GLY A 32 6.300 4.955 9.582 1.00 0.00 C ATOM 447 O GLY A 32 6.198 3.927 10.252 1.00 0.00 O ATOM 0 H GLY A 32 8.374 3.509 9.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.008 6.241 9.666 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.542 5.771 8.043 1.00 0.00 H new ATOM 451 N GLU A 33 5.259 5.723 9.273 1.00 0.00 N ATOM 452 CA GLU A 33 3.908 5.382 9.722 1.00 0.00 C ATOM 453 C GLU A 33 2.942 5.321 8.534 1.00 0.00 C ATOM 454 O GLU A 33 3.379 5.234 7.387 1.00 0.00 O ATOM 455 CB GLU A 33 3.420 6.401 10.757 1.00 0.00 C ATOM 456 CG GLU A 33 3.139 7.778 10.177 1.00 0.00 C ATOM 457 CD GLU A 33 4.406 8.536 9.833 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.984 9.170 10.740 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.821 8.495 8.655 1.00 0.00 O ATOM 0 H GLU A 33 5.321 6.577 8.719 1.00 0.00 H new ATOM 0 HA GLU A 33 3.938 4.397 10.188 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.512 6.022 11.226 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.169 6.494 11.543 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.528 7.673 9.280 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.556 8.358 10.893 1.00 0.00 H new ATOM 466 N CYS A 34 1.629 5.371 8.800 1.00 0.00 N ATOM 467 CA CYS A 34 0.639 5.318 7.723 1.00 0.00 C ATOM 468 C CYS A 34 -0.645 6.043 8.112 1.00 0.00 C ATOM 469 O CYS A 34 -0.892 6.313 9.288 1.00 0.00 O ATOM 470 CB CYS A 34 0.324 3.863 7.353 1.00 0.00 C ATOM 471 SG CYS A 34 0.783 3.412 5.647 1.00 0.00 S ATOM 0 H CYS A 34 1.235 5.447 9.738 1.00 0.00 H new ATOM 0 HA CYS A 34 1.068 5.823 6.857 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.846 3.202 8.045 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.743 3.688 7.489 1.00 0.00 H new ATOM 476 N ASN A 35 -1.456 6.350 7.107 1.00 0.00 N ATOM 477 CA ASN A 35 -2.725 7.043 7.319 1.00 0.00 C ATOM 478 C ASN A 35 -3.817 6.446 6.431 1.00 0.00 C ATOM 479 O ASN A 35 -3.526 5.861 5.385 1.00 0.00 O ATOM 480 CB ASN A 35 -2.565 8.541 7.029 1.00 0.00 C ATOM 481 CG ASN A 35 -2.484 8.848 5.544 1.00 0.00 C ATOM 482 OD1 ASN A 35 -1.447 8.340 4.888 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 -3.345 9.535 4.993 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.258 6.129 6.131 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.019 6.916 8.361 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.407 9.082 7.462 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.664 8.907 7.521 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.126 9.906 5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.278 9.733 3.995 1.00 0.00 H new ATOM 490 N PRO A 36 -5.091 6.586 6.835 1.00 0.00 N ATOM 491 CA PRO A 36 -6.226 6.057 6.070 1.00 0.00 C ATOM 492 C PRO A 36 -6.350 6.700 4.693 1.00 0.00 C ATOM 493 O PRO A 36 -6.335 7.924 4.562 1.00 0.00 O ATOM 494 CB PRO A 36 -7.444 6.404 6.935 1.00 0.00 C ATOM 495 CG PRO A 36 -6.988 7.514 7.818 1.00 0.00 C ATOM 496 CD PRO A 36 -5.528 7.269 8.066 1.00 0.00 C ATOM 0 HA PRO A 36 -6.118 4.990 5.877 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.290 6.711 6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.771 5.544 7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.146 8.482 7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.547 7.524 8.754 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -4.984 8.200 8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.367 6.651 8.949 1.00 0.00 H new ATOM 504 N HIS A 37 -6.476 5.863 3.668 1.00 0.00 N ATOM 505 CA HIS A 37 -6.607 6.340 2.292 1.00 0.00 C ATOM 506 C HIS A 37 -7.266 5.260 1.438 1.00 0.00 C ATOM 507 O HIS A 37 -6.610 4.304 1.032 1.00 0.00 O ATOM 508 CB HIS A 37 -5.230 6.705 1.722 1.00 0.00 C ATOM 509 CG HIS A 37 -5.277 7.208 0.313 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.255 7.853 -0.366 1.00 0.00 N flip ATOM 511 CD2 HIS A 37 -4.225 7.076 -0.568 1.00 0.00 C flip ATOM 512 CE1 HIS A 37 -5.780 8.097 -1.630 1.00 0.00 C flip ATOM 513 NE2 HIS A 37 -4.553 7.619 -1.727 1.00 0.00 N flip ATOM 0 H HIS A 37 -6.490 4.848 3.763 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.231 7.234 2.281 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.774 7.466 2.355 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.585 5.827 1.764 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -7.174 8.110 -0.005 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.280 6.603 -0.346 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.322 8.599 -2.418 1.00 0.00 H new ATOM 522 N PRO A 38 -8.581 5.390 1.163 1.00 0.00 N ATOM 523 CA PRO A 38 -9.336 4.419 0.372 1.00 0.00 C ATOM 524 C PRO A 38 -8.488 3.701 -0.677 1.00 0.00 C ATOM 525 O PRO A 38 -8.149 2.528 -0.508 1.00 0.00 O ATOM 526 CB PRO A 38 -10.404 5.300 -0.267 1.00 0.00 C ATOM 527 CG PRO A 38 -10.709 6.322 0.781 1.00 0.00 C ATOM 528 CD PRO A 38 -9.451 6.496 1.607 1.00 0.00 C ATOM 0 HA PRO A 38 -9.730 3.599 0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.041 5.765 -1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.290 4.723 -0.531 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.005 7.267 0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.540 5.997 1.407 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.987 7.466 1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.662 6.435 2.675 1.00 0.00 H new ATOM 536 N THR A 39 -8.137 4.405 -1.749 1.00 0.00 N ATOM 537 CA THR A 39 -7.317 3.818 -2.808 1.00 0.00 C ATOM 538 C THR A 39 -6.541 4.910 -3.549 1.00 0.00 C ATOM 539 O THR A 39 -6.353 6.004 -3.020 1.00 0.00 O ATOM 540 CB THR A 39 -8.198 3.039 -3.787 1.00 0.00 C ATOM 541 OG1 THR A 39 -7.407 2.384 -4.763 1.00 0.00 O ATOM 542 CG2 THR A 39 -9.199 3.910 -4.515 1.00 0.00 C ATOM 0 H THR A 39 -8.404 5.376 -1.909 1.00 0.00 H new ATOM 0 HA THR A 39 -6.603 3.131 -2.355 1.00 0.00 H new ATOM 0 HB THR A 39 -8.744 2.321 -3.175 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.553 2.115 -4.365 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.791 3.295 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.858 4.390 -3.791 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.670 4.673 -5.086 1.00 0.00 H new ATOM 550 N ALA A 40 -6.087 4.617 -4.772 1.00 0.00 N ATOM 551 CA ALA A 40 -5.330 5.602 -5.554 1.00 0.00 C ATOM 552 C ALA A 40 -4.901 5.021 -6.899 1.00 0.00 C ATOM 553 O ALA A 40 -4.336 3.929 -6.957 1.00 0.00 O ATOM 554 CB ALA A 40 -4.107 6.061 -4.770 1.00 0.00 C ATOM 0 H ALA A 40 -6.227 3.720 -5.237 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.978 6.458 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.551 6.792 -5.358 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.426 6.516 -3.832 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.468 5.204 -4.558 1.00 0.00 H new ATOM 560 N PRO A 41 -5.152 5.745 -8.006 1.00 0.00 N ATOM 561 CA PRO A 41 -4.773 5.285 -9.345 1.00 0.00 C ATOM 562 C PRO A 41 -3.278 4.993 -9.450 1.00 0.00 C ATOM 563 O PRO A 41 -2.844 4.252 -10.329 1.00 0.00 O ATOM 564 CB PRO A 41 -5.151 6.459 -10.255 1.00 0.00 C ATOM 565 CG PRO A 41 -6.174 7.225 -9.490 1.00 0.00 C ATOM 566 CD PRO A 41 -5.813 7.062 -8.041 1.00 0.00 C ATOM 0 HA PRO A 41 -5.271 4.352 -9.609 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.283 7.078 -10.482 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.550 6.108 -11.207 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.170 8.276 -9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.176 6.844 -9.688 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.148 7.856 -7.700 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.695 7.087 -7.401 1.00 0.00 H new ATOM 574 N TRP A 42 -2.502 5.572 -8.537 1.00 0.00 N ATOM 575 CA TRP A 42 -1.055 5.374 -8.508 1.00 0.00 C ATOM 576 C TRP A 42 -0.714 4.118 -7.691 1.00 0.00 C ATOM 577 O TRP A 42 0.053 3.273 -8.157 1.00 0.00 O ATOM 578 CB TRP A 42 -0.354 6.589 -7.898 1.00 0.00 C ATOM 579 CG TRP A 42 1.110 6.359 -7.683 1.00 0.00 C ATOM 580 CD1 TRP A 42 2.084 6.331 -8.640 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.762 6.102 -6.436 1.00 0.00 C ATOM 582 NE1 TRP A 42 3.302 6.070 -8.062 1.00 0.00 N ATOM 583 CE2 TRP A 42 3.131 5.927 -6.711 1.00 0.00 C ATOM 584 CE3 TRP A 42 1.323 6.004 -5.114 1.00 0.00 C ATOM 585 CZ2 TRP A 42 4.059 5.657 -5.712 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.250 5.737 -4.124 1.00 0.00 C ATOM 587 CH2 TRP A 42 3.602 5.566 -4.428 1.00 0.00 C ATOM 0 H TRP A 42 -2.854 6.186 -7.803 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.706 5.247 -9.533 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -0.491 7.450 -8.553 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.823 6.835 -6.946 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.920 6.491 -9.696 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.190 5.995 -8.558 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.279 6.134 -4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 5.106 5.524 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.923 5.659 -3.098 1.00 0.00 H new ATOM 0 HH2 TRP A 42 4.301 5.357 -3.631 1.00 0.00 H new ATOM 598 N CYS A 43 -1.304 3.971 -6.473 1.00 0.00 N ATOM 599 CA CYS A 43 -1.049 2.776 -5.650 1.00 0.00 C ATOM 600 C CYS A 43 -1.072 1.541 -6.560 1.00 0.00 C ATOM 601 O CYS A 43 -0.089 0.803 -6.656 1.00 0.00 O ATOM 602 CB CYS A 43 -2.154 2.634 -4.605 1.00 0.00 C ATOM 603 SG CYS A 43 -1.569 2.162 -2.947 1.00 0.00 S ATOM 0 H CYS A 43 -1.941 4.650 -6.056 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.083 2.868 -5.154 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.691 3.580 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.869 1.888 -4.950 1.00 0.00 H new ATOM 608 N ARG A 44 -2.206 1.344 -7.259 1.00 0.00 N ATOM 609 CA ARG A 44 -2.340 0.221 -8.184 1.00 0.00 C ATOM 610 C ARG A 44 -1.442 0.438 -9.416 1.00 0.00 C ATOM 611 O ARG A 44 -0.884 -0.525 -9.942 1.00 0.00 O ATOM 612 CB ARG A 44 -3.797 0.078 -8.628 1.00 0.00 C ATOM 613 CG ARG A 44 -4.078 -1.208 -9.387 1.00 0.00 C ATOM 614 CD ARG A 44 -3.640 -2.431 -8.596 1.00 0.00 C ATOM 615 NE ARG A 44 -4.503 -3.583 -8.845 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.775 -3.654 -8.459 1.00 0.00 C ATOM 617 NH1 ARG A 44 -6.335 -2.642 -7.806 1.00 0.00 N ATOM 618 NH2 ARG A 44 -6.488 -4.739 -8.725 1.00 0.00 N ATOM 0 H ARG A 44 -3.029 1.944 -7.197 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.030 -0.691 -7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.441 0.120 -7.750 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.061 0.927 -9.258 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.144 -1.277 -9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.557 -1.187 -10.344 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.613 -2.684 -8.859 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.648 -2.196 -7.532 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.108 -4.380 -9.344 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.790 -1.805 -7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.310 -2.702 -7.513 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.062 -5.519 -9.225 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.463 -4.794 -8.429 1.00 0.00 H new ATOM 632 N GLU A 45 -1.289 1.705 -9.887 1.00 0.00 N ATOM 633 CA GLU A 45 -0.435 1.971 -11.062 1.00 0.00 C ATOM 634 C GLU A 45 0.918 1.237 -10.958 1.00 0.00 C ATOM 635 O GLU A 45 1.482 0.864 -11.987 1.00 0.00 O ATOM 636 CB GLU A 45 -0.171 3.473 -11.198 1.00 0.00 C ATOM 637 CG GLU A 45 0.732 3.830 -12.368 1.00 0.00 C ATOM 638 CD GLU A 45 0.851 5.327 -12.577 1.00 0.00 C ATOM 639 OE1 GLU A 45 -0.031 6.066 -12.091 1.00 0.00 O ATOM 640 OE2 GLU A 45 1.827 5.760 -13.225 1.00 0.00 O ATOM 0 H GLU A 45 -1.733 2.530 -9.482 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.968 1.603 -11.938 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.123 3.991 -11.313 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.281 3.839 -10.276 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.724 3.411 -12.198 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.343 3.370 -13.276 1.00 0.00 H new ATOM 647 N GLY A 46 1.459 1.021 -9.732 1.00 0.00 N ATOM 648 CA GLY A 46 2.755 0.321 -9.652 1.00 0.00 C ATOM 649 C GLY A 46 2.821 -0.729 -8.556 1.00 0.00 C ATOM 650 O GLY A 46 3.897 -1.253 -8.266 1.00 0.00 O ATOM 0 H GLY A 46 1.047 1.302 -8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.959 -0.155 -10.611 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.544 1.055 -9.486 1.00 0.00 H new ATOM 654 N ALA A 47 1.682 -1.056 -7.953 1.00 0.00 N ATOM 655 CA ALA A 47 1.655 -2.071 -6.900 1.00 0.00 C ATOM 656 C ALA A 47 1.363 -3.454 -7.473 1.00 0.00 C ATOM 657 O ALA A 47 0.543 -4.200 -6.938 1.00 0.00 O ATOM 658 CB ALA A 47 0.633 -1.706 -5.837 1.00 0.00 C ATOM 0 H ALA A 47 0.776 -0.641 -8.170 1.00 0.00 H new ATOM 0 HA ALA A 47 2.642 -2.103 -6.438 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.626 -2.472 -5.061 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.895 -0.744 -5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.356 -1.640 -6.291 1.00 0.00 H new ATOM 664 N VAL A 48 2.043 -3.793 -8.565 1.00 0.00 N ATOM 665 CA VAL A 48 1.858 -5.092 -9.209 1.00 0.00 C ATOM 666 C VAL A 48 2.967 -6.075 -8.817 1.00 0.00 C ATOM 667 O VAL A 48 3.372 -6.911 -9.625 1.00 0.00 O ATOM 668 CB VAL A 48 1.838 -4.952 -10.743 1.00 0.00 C ATOM 669 CG1 VAL A 48 0.637 -4.134 -11.190 1.00 0.00 C ATOM 670 CG2 VAL A 48 3.133 -4.327 -11.241 1.00 0.00 C ATOM 0 H VAL A 48 2.726 -3.189 -9.022 1.00 0.00 H new ATOM 0 HA VAL A 48 0.899 -5.480 -8.866 1.00 0.00 H new ATOM 0 HB VAL A 48 1.752 -5.948 -11.178 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.641 -4.046 -12.276 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.280 -4.628 -10.869 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.688 -3.140 -10.746 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.099 -4.237 -12.327 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.254 -3.338 -10.798 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.975 -4.958 -10.955 1.00 0.00 H new ATOM 680 N GLU A 49 3.460 -5.975 -7.579 1.00 0.00 N ATOM 681 CA GLU A 49 4.522 -6.868 -7.108 1.00 0.00 C ATOM 682 C GLU A 49 4.185 -7.452 -5.740 1.00 0.00 C ATOM 683 O GLU A 49 5.051 -7.984 -5.046 1.00 0.00 O ATOM 684 CB GLU A 49 5.859 -6.125 -7.031 1.00 0.00 C ATOM 685 CG GLU A 49 5.744 -4.614 -7.177 1.00 0.00 C ATOM 686 CD GLU A 49 5.720 -4.167 -8.627 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.734 -5.040 -9.520 1.00 0.00 O ATOM 688 OE2 GLU A 49 5.687 -2.942 -8.868 1.00 0.00 O ATOM 0 H GLU A 49 3.144 -5.291 -6.891 1.00 0.00 H new ATOM 0 HA GLU A 49 4.605 -7.684 -7.826 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.333 -6.351 -6.076 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.518 -6.505 -7.812 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.835 -4.273 -6.681 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.583 -4.139 -6.668 1.00 0.00 H new ATOM 695 N TRP A 50 2.923 -7.346 -5.364 1.00 0.00 N ATOM 696 CA TRP A 50 2.450 -7.858 -4.081 1.00 0.00 C ATOM 697 C TRP A 50 1.203 -8.717 -4.281 1.00 0.00 C ATOM 698 O TRP A 50 0.810 -8.974 -5.416 1.00 0.00 O ATOM 699 CB TRP A 50 2.145 -6.694 -3.139 1.00 0.00 C ATOM 700 CG TRP A 50 2.790 -6.805 -1.791 1.00 0.00 C ATOM 701 CD1 TRP A 50 3.920 -7.498 -1.463 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.328 -6.195 -0.585 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.184 -7.355 -0.120 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.217 -6.559 0.440 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.243 -5.376 -0.277 1.00 0.00 C ATOM 706 CZ2 TRP A 50 3.050 -6.129 1.755 1.00 0.00 C ATOM 707 CZ3 TRP A 50 1.071 -4.950 1.023 1.00 0.00 C ATOM 708 CH2 TRP A 50 1.971 -5.327 2.028 1.00 0.00 C ATOM 0 H TRP A 50 2.198 -6.907 -5.932 1.00 0.00 H new ATOM 0 HA TRP A 50 3.230 -8.478 -3.638 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.471 -5.766 -3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.065 -6.622 -3.007 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.518 -8.073 -2.155 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.970 -7.773 0.378 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.546 -5.079 -1.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.744 -6.417 2.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.231 -4.317 1.270 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.812 -4.979 3.038 1.00 0.00 H new ATOM 719 N VAL A 51 0.608 -9.166 -3.168 1.00 0.00 N ATOM 720 CA VAL A 51 -0.595 -10.029 -3.183 1.00 0.00 C ATOM 721 C VAL A 51 -0.513 -11.065 -2.054 1.00 0.00 C ATOM 722 O VAL A 51 -1.507 -11.353 -1.397 1.00 0.00 O ATOM 723 CB VAL A 51 -0.779 -10.785 -4.527 1.00 0.00 C ATOM 724 CG1 VAL A 51 -1.507 -12.107 -4.317 1.00 0.00 C ATOM 725 CG2 VAL A 51 -1.540 -9.921 -5.523 1.00 0.00 C ATOM 0 H VAL A 51 0.942 -8.945 -2.230 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.450 -9.367 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 51 0.211 -11.000 -4.929 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -1.622 -12.615 -5.274 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.930 -12.736 -3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.490 -11.917 -3.887 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.660 -10.466 -6.460 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.521 -9.676 -5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.984 -9.002 -5.707 1.00 0.00 H new ATOM 735 N PRO A 52 0.668 -11.675 -1.839 1.00 0.00 N ATOM 736 CA PRO A 52 0.842 -12.705 -0.817 1.00 0.00 C ATOM 737 C PRO A 52 1.176 -12.166 0.574 1.00 0.00 C ATOM 738 O PRO A 52 2.326 -12.225 1.010 1.00 0.00 O ATOM 739 CB PRO A 52 2.011 -13.515 -1.367 1.00 0.00 C ATOM 740 CG PRO A 52 2.851 -12.518 -2.091 1.00 0.00 C ATOM 741 CD PRO A 52 1.914 -11.449 -2.600 1.00 0.00 C ATOM 0 HA PRO A 52 -0.079 -13.265 -0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 52 2.571 -13.998 -0.566 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.667 -14.304 -2.036 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.602 -12.090 -1.427 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.386 -12.989 -2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.314 -10.450 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.749 -11.541 -3.673 1.00 0.00 H new ATOM 749 N TYR A 53 0.161 -11.684 1.288 1.00 0.00 N ATOM 750 CA TYR A 53 0.353 -11.190 2.649 1.00 0.00 C ATOM 751 C TYR A 53 -0.303 -12.177 3.616 1.00 0.00 C ATOM 752 O TYR A 53 -1.447 -12.585 3.412 1.00 0.00 O ATOM 753 CB TYR A 53 -0.239 -9.783 2.808 1.00 0.00 C ATOM 754 CG TYR A 53 0.485 -8.907 3.811 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.769 -8.428 3.569 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.129 -8.552 5.002 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.415 -7.621 4.493 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.506 -7.749 5.926 1.00 0.00 C ATOM 759 CZ TYR A 53 1.776 -7.286 5.668 1.00 0.00 C ATOM 760 OH TYR A 53 2.411 -6.484 6.587 1.00 0.00 O ATOM 0 H TYR A 53 -0.799 -11.625 0.948 1.00 0.00 H new ATOM 0 HA TYR A 53 1.418 -11.115 2.870 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.230 -9.287 1.838 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.282 -9.873 3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.269 -8.689 2.648 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.126 -8.912 5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.412 -7.257 4.294 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.009 -7.485 6.848 1.00 0.00 H new ATOM 0 HH TYR A 53 1.743 -6.034 7.145 1.00 0.00 H new ATOM 770 N SER A 54 0.433 -12.581 4.648 1.00 0.00 N ATOM 771 CA SER A 54 -0.078 -13.561 5.635 1.00 0.00 C ATOM 772 C SER A 54 -1.556 -13.303 5.992 1.00 0.00 C ATOM 773 O SER A 54 -2.399 -14.175 5.780 1.00 0.00 O ATOM 774 CB SER A 54 0.775 -13.513 6.905 1.00 0.00 C ATOM 775 OG SER A 54 1.446 -14.744 7.114 1.00 0.00 O ATOM 0 H SER A 54 1.381 -12.254 4.832 1.00 0.00 H new ATOM 0 HA SER A 54 -0.013 -14.550 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.504 -12.706 6.827 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.142 -13.289 7.764 1.00 0.00 H new ATOM 0 HG SER A 54 1.986 -14.688 7.930 1.00 0.00 H new ATOM 781 N THR A 55 -1.878 -12.118 6.544 1.00 0.00 N ATOM 782 CA THR A 55 -3.264 -11.812 6.920 1.00 0.00 C ATOM 783 C THR A 55 -4.191 -11.691 5.688 1.00 0.00 C ATOM 784 O THR A 55 -5.383 -11.979 5.802 1.00 0.00 O ATOM 785 CB THR A 55 -3.307 -10.506 7.721 1.00 0.00 C ATOM 786 OG1 THR A 55 -2.021 -9.913 7.790 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.802 -10.692 9.139 1.00 0.00 C ATOM 0 H THR A 55 -1.209 -11.372 6.735 1.00 0.00 H new ATOM 0 HA THR A 55 -3.627 -12.640 7.528 1.00 0.00 H new ATOM 0 HB THR A 55 -4.008 -9.864 7.187 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.461 -10.419 8.415 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.808 -9.730 9.651 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.813 -11.100 9.121 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.142 -11.380 9.667 1.00 0.00 H new ATOM 795 N GLY A 56 -3.677 -11.251 4.510 1.00 0.00 N ATOM 796 CA GLY A 56 -4.568 -11.116 3.347 1.00 0.00 C ATOM 797 C GLY A 56 -3.803 -10.810 2.048 1.00 0.00 C ATOM 798 O GLY A 56 -2.574 -10.850 2.049 1.00 0.00 O ATOM 0 H GLY A 56 -2.702 -10.998 4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.137 -12.037 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -5.288 -10.320 3.536 1.00 0.00 H new ATOM 802 N GLN A 57 -4.493 -10.509 0.922 1.00 0.00 N ATOM 803 CA GLN A 57 -3.772 -10.209 -0.323 1.00 0.00 C ATOM 804 C GLN A 57 -3.608 -8.701 -0.458 1.00 0.00 C ATOM 805 O GLN A 57 -4.559 -7.966 -0.238 1.00 0.00 O ATOM 806 CB GLN A 57 -4.528 -10.781 -1.532 1.00 0.00 C ATOM 807 CG GLN A 57 -3.930 -10.415 -2.888 1.00 0.00 C ATOM 808 CD GLN A 57 -4.255 -8.995 -3.309 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.396 -8.114 -3.277 1.00 0.00 O ATOM 810 NE2 GLN A 57 -5.502 -8.766 -3.705 1.00 0.00 N ATOM 0 H GLN A 57 -5.510 -10.470 0.855 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.787 -10.675 -0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.558 -11.867 -1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.559 -10.430 -1.498 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.848 -10.539 -2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -4.302 -11.107 -3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.182 -9.527 -3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.780 -7.830 -3.999 1.00 0.00 H new ATOM 819 N CYS A 58 -2.406 -8.215 -0.779 1.00 0.00 N ATOM 820 CA CYS A 58 -2.227 -6.765 -0.873 1.00 0.00 C ATOM 821 C CYS A 58 -1.414 -6.315 -2.108 1.00 0.00 C ATOM 822 O CYS A 58 -1.059 -7.135 -2.957 1.00 0.00 O ATOM 823 CB CYS A 58 -1.551 -6.258 0.401 1.00 0.00 C ATOM 824 SG CYS A 58 -2.283 -6.878 1.950 1.00 0.00 S ATOM 0 H CYS A 58 -1.576 -8.776 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.221 -6.333 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.498 -6.540 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.589 -5.169 0.408 1.00 0.00 H new ATOM 829 N ARG A 59 -1.111 -4.992 -2.184 1.00 0.00 N ATOM 830 CA ARG A 59 -0.335 -4.415 -3.296 1.00 0.00 C ATOM 831 C ARG A 59 0.550 -3.286 -2.759 1.00 0.00 C ATOM 832 O ARG A 59 0.074 -2.446 -1.997 1.00 0.00 O ATOM 833 CB ARG A 59 -1.262 -3.872 -4.397 1.00 0.00 C ATOM 834 CG ARG A 59 -2.741 -4.162 -4.184 1.00 0.00 C ATOM 835 CD ARG A 59 -3.472 -4.325 -5.507 1.00 0.00 C ATOM 836 NE ARG A 59 -4.784 -3.681 -5.492 1.00 0.00 N ATOM 837 CZ ARG A 59 -5.847 -4.179 -4.864 1.00 0.00 C ATOM 838 NH1 ARG A 59 -5.756 -5.321 -4.194 1.00 0.00 N ATOM 839 NH2 ARG A 59 -7.004 -3.533 -4.907 1.00 0.00 N ATOM 0 H ARG A 59 -1.397 -4.309 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 59 0.284 -5.199 -3.733 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.124 -2.793 -4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.956 -4.297 -5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.853 -5.069 -3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.194 -3.351 -3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.869 -3.900 -6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.592 -5.386 -5.727 1.00 0.00 H new ATOM 0 HE ARG A 59 -4.891 -2.798 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.868 -5.822 -4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -6.574 -5.698 -3.715 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -7.079 -2.655 -5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -7.819 -3.914 -4.426 1.00 0.00 H new ATOM 853 N THR A 60 1.837 -3.283 -3.127 1.00 0.00 N ATOM 854 CA THR A 60 2.770 -2.266 -2.622 1.00 0.00 C ATOM 855 C THR A 60 3.516 -1.505 -3.723 1.00 0.00 C ATOM 856 O THR A 60 3.984 -2.093 -4.698 1.00 0.00 O ATOM 857 CB THR A 60 3.792 -2.932 -1.700 1.00 0.00 C ATOM 858 OG1 THR A 60 4.622 -1.962 -1.086 1.00 0.00 O ATOM 859 CG2 THR A 60 4.689 -3.920 -2.414 1.00 0.00 C ATOM 0 H THR A 60 2.253 -3.963 -3.764 1.00 0.00 H new ATOM 0 HA THR A 60 2.165 -1.533 -2.088 1.00 0.00 H new ATOM 0 HB THR A 60 3.203 -3.472 -0.959 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.069 -1.331 -0.580 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.390 -4.356 -1.702 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.081 -4.710 -2.855 1.00 0.00 H new ATOM 0 HG23 THR A 60 5.243 -3.407 -3.200 1.00 0.00 H new ATOM 867 N THR A 61 3.667 -0.191 -3.513 1.00 0.00 N ATOM 868 CA THR A 61 4.409 0.671 -4.441 1.00 0.00 C ATOM 869 C THR A 61 5.236 1.692 -3.617 1.00 0.00 C ATOM 870 O THR A 61 4.923 1.897 -2.440 1.00 0.00 O ATOM 871 CB THR A 61 3.465 1.422 -5.389 1.00 0.00 C ATOM 872 OG1 THR A 61 4.106 2.563 -5.930 1.00 0.00 O ATOM 873 CG2 THR A 61 2.189 1.890 -4.727 1.00 0.00 C ATOM 0 H THR A 61 3.283 0.300 -2.705 1.00 0.00 H new ATOM 0 HA THR A 61 5.064 0.046 -5.049 1.00 0.00 H new ATOM 0 HB THR A 61 3.207 0.701 -6.165 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.796 3.366 -5.461 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.571 2.413 -5.457 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.644 1.030 -4.339 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.431 2.566 -3.907 1.00 0.00 H new ATOM 881 N CYS A 62 6.269 2.354 -4.198 1.00 0.00 N ATOM 882 CA CYS A 62 7.060 3.322 -3.426 1.00 0.00 C ATOM 883 C CYS A 62 7.762 4.327 -4.339 1.00 0.00 C ATOM 884 O CYS A 62 8.173 3.993 -5.451 1.00 0.00 O ATOM 885 CB CYS A 62 8.114 2.593 -2.585 1.00 0.00 C ATOM 886 SG CYS A 62 7.439 1.603 -1.211 1.00 0.00 S ATOM 0 H CYS A 62 6.560 2.235 -5.168 1.00 0.00 H new ATOM 0 HA CYS A 62 6.371 3.862 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.691 1.938 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.808 3.329 -2.178 1.00 0.00 H new ATOM 891 N ILE A 63 7.907 5.556 -3.848 1.00 0.00 N ATOM 892 CA ILE A 63 8.571 6.623 -4.595 1.00 0.00 C ATOM 893 C ILE A 63 9.263 7.597 -3.646 1.00 0.00 C ATOM 894 O ILE A 63 8.997 7.596 -2.444 1.00 0.00 O ATOM 895 CB ILE A 63 7.575 7.415 -5.460 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.397 7.881 -4.591 1.00 0.00 C ATOM 897 CG2 ILE A 63 7.118 6.573 -6.644 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.196 8.384 -5.369 1.00 0.00 C ATOM 0 H ILE A 63 7.570 5.839 -2.928 1.00 0.00 H new ATOM 0 HA ILE A 63 9.305 6.143 -5.242 1.00 0.00 H new ATOM 0 HB ILE A 63 8.062 8.302 -5.867 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.081 7.053 -3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.743 8.675 -3.929 1.00 0.00 H new ATOM 0 HG21 ILE A 63 6.414 7.146 -7.247 1.00 0.00 H new ATOM 0 HG22 ILE A 63 7.981 6.302 -7.253 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.632 5.668 -6.281 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.415 8.691 -4.674 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.491 9.235 -5.983 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.818 7.588 -6.010 1.00 0.00 H new ATOM 910 N PRO A 64 10.160 8.450 -4.171 1.00 0.00 N ATOM 911 CA PRO A 64 10.878 9.434 -3.356 1.00 0.00 C ATOM 912 C PRO A 64 9.926 10.396 -2.652 1.00 0.00 C ATOM 913 O PRO A 64 8.750 10.488 -3.003 1.00 0.00 O ATOM 914 CB PRO A 64 11.746 10.187 -4.371 1.00 0.00 C ATOM 915 CG PRO A 64 11.841 9.277 -5.548 1.00 0.00 C ATOM 916 CD PRO A 64 10.541 8.528 -5.591 1.00 0.00 C ATOM 0 HA PRO A 64 11.454 8.961 -2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.295 11.141 -4.645 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.732 10.406 -3.961 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.998 9.841 -6.467 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.683 8.593 -5.446 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.791 9.054 -6.182 1.00 0.00 H new ATOM 0 HD3 PRO A 64 10.659 7.539 -6.033 1.00 0.00 H new ATOM 924 N TYR A 65 10.442 11.113 -1.661 1.00 0.00 N ATOM 925 CA TYR A 65 9.641 12.072 -0.907 1.00 0.00 C ATOM 926 C TYR A 65 9.414 13.342 -1.717 1.00 0.00 C ATOM 927 O TYR A 65 9.182 13.294 -2.925 1.00 0.00 O ATOM 928 CB TYR A 65 10.342 12.410 0.415 1.00 0.00 C ATOM 929 CG TYR A 65 9.401 12.559 1.588 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.364 11.659 1.785 1.00 0.00 C ATOM 931 CD2 TYR A 65 9.553 13.596 2.499 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.503 11.786 2.857 1.00 0.00 C ATOM 933 CE2 TYR A 65 8.695 13.731 3.575 1.00 0.00 C ATOM 934 CZ TYR A 65 7.672 12.824 3.749 1.00 0.00 C ATOM 935 OH TYR A 65 6.816 12.954 4.819 1.00 0.00 O ATOM 0 H TYR A 65 11.414 11.049 -1.360 1.00 0.00 H new ATOM 0 HA TYR A 65 8.671 11.623 -0.696 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.067 11.628 0.641 1.00 0.00 H new ATOM 0 HB3 TYR A 65 10.902 13.337 0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.228 10.845 1.088 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.354 14.308 2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.701 11.076 2.996 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.826 14.543 4.275 1.00 0.00 H new ATOM 0 HH TYR A 65 7.073 13.736 5.351 1.00 0.00 H new ATOM 945 N VAL A 66 9.486 14.471 -1.035 1.00 0.00 N ATOM 946 CA VAL A 66 9.293 15.772 -1.669 1.00 0.00 C ATOM 947 C VAL A 66 10.577 16.595 -1.632 1.00 0.00 C ATOM 948 O VAL A 66 10.777 17.411 -0.733 1.00 0.00 O ATOM 949 CB VAL A 66 8.168 16.568 -0.982 1.00 0.00 C ATOM 950 CG1 VAL A 66 7.847 17.830 -1.769 1.00 0.00 C ATOM 951 CG2 VAL A 66 6.927 15.703 -0.817 1.00 0.00 C ATOM 0 H VAL A 66 9.678 14.517 -0.034 1.00 0.00 H new ATOM 0 HA VAL A 66 9.014 15.583 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 66 8.511 16.865 0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 66 7.050 18.379 -1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.736 18.457 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.524 17.560 -2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 66 6.142 16.282 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.580 15.374 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 66 7.168 14.833 -0.206 1.00 0.00 H new ATOM 961 N GLU A 67 11.444 16.373 -2.615 1.00 0.00 N ATOM 962 CA GLU A 67 12.709 17.094 -2.695 1.00 0.00 C ATOM 963 C GLU A 67 13.147 17.266 -4.146 1.00 0.00 C ATOM 964 O GLU A 67 12.316 17.023 -5.046 1.00 0.00 O ATOM 965 CB GLU A 67 13.792 16.354 -1.907 1.00 0.00 C ATOM 966 CG GLU A 67 13.903 16.801 -0.458 1.00 0.00 C ATOM 967 CD GLU A 67 14.208 15.654 0.484 1.00 0.00 C ATOM 968 OE1 GLU A 67 13.696 14.539 0.248 1.00 0.00 O ATOM 969 OE2 GLU A 67 14.958 15.869 1.459 1.00 0.00 O ATOM 970 OXT GLU A 67 14.317 17.642 -4.369 1.00 0.00 O ATOM 0 H GLU A 67 11.294 15.700 -3.367 1.00 0.00 H new ATOM 0 HA GLU A 67 12.563 18.082 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 67 13.582 15.285 -1.934 1.00 0.00 H new ATOM 0 HB3 GLU A 67 14.753 16.503 -2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 67 14.686 17.554 -0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.970 17.276 -0.156 1.00 0.00 H new TER 977 GLU A 67