USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 317 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 3 MET CE :methyl 143:sc= -0.171 (180deg=-2.26!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 159:sc= -2.56! (180deg=-4.27!) USER MOD Single : A 15 GLN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -52:sc= -0.213 USER MOD Single : A 24 GLN : amide:sc= 0.979 K(o=0.98,f=-0.039) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 38 SER OG : rot -75:sc= 1.25 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.00784 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.625 16.204 -10.678 1.00 0.00 N ATOM 2 CA SER A 1 -1.040 15.533 -11.834 1.00 0.00 C ATOM 3 C SER A 1 0.354 15.007 -11.508 1.00 0.00 C ATOM 4 O SER A 1 1.339 15.743 -11.575 1.00 0.00 O ATOM 5 CB SER A 1 -0.971 16.491 -13.025 1.00 0.00 C ATOM 6 OG SER A 1 -2.264 16.769 -13.532 1.00 0.00 O ATOM 0 H1 SER A 1 -2.573 16.554 -10.923 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.697 15.533 -9.887 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.022 17.004 -10.399 1.00 0.00 H new ATOM 0 HA SER A 1 -1.677 14.687 -12.094 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.489 17.420 -12.721 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.355 16.055 -13.811 1.00 0.00 H new ATOM 0 HG SER A 1 -2.192 17.385 -14.291 1.00 0.00 H new ATOM 12 N HIS A 2 0.429 13.727 -11.155 1.00 0.00 N ATOM 13 CA HIS A 2 1.702 13.101 -10.818 1.00 0.00 C ATOM 14 C HIS A 2 2.026 11.971 -11.791 1.00 0.00 C ATOM 15 O HIS A 2 1.540 10.851 -11.639 1.00 0.00 O ATOM 16 CB HIS A 2 1.668 12.563 -9.388 1.00 0.00 C ATOM 17 CG HIS A 2 3.011 12.539 -8.724 1.00 0.00 C ATOM 18 ND1 HIS A 2 3.397 13.457 -7.771 1.00 0.00 N ATOM 19 CD2 HIS A 2 4.061 11.697 -8.881 1.00 0.00 C ATOM 20 CE1 HIS A 2 4.626 13.183 -7.371 1.00 0.00 C ATOM 21 NE2 HIS A 2 5.052 12.120 -8.030 1.00 0.00 N ATOM 0 H HIS A 2 -0.376 13.104 -11.095 1.00 0.00 H new ATOM 0 HA HIS A 2 2.482 13.858 -10.894 1.00 0.00 H new ATOM 0 HB2 HIS A 2 0.989 13.175 -8.794 1.00 0.00 H new ATOM 0 HB3 HIS A 2 1.259 11.553 -9.398 1.00 0.00 H new ATOM 0 HD2 HIS A 2 4.109 10.851 -9.551 1.00 0.00 H new ATOM 0 HE1 HIS A 2 5.187 13.734 -6.631 1.00 0.00 H new ATOM 0 HE2 HIS A 2 5.968 11.684 -7.924 1.00 0.00 H new ATOM 29 N MET A 3 2.847 12.274 -12.791 1.00 0.00 N ATOM 30 CA MET A 3 3.235 11.283 -13.788 1.00 0.00 C ATOM 31 C MET A 3 4.700 10.892 -13.625 1.00 0.00 C ATOM 32 O MET A 3 5.546 11.732 -13.320 1.00 0.00 O ATOM 33 CB MET A 3 2.993 11.826 -15.198 1.00 0.00 C ATOM 34 CG MET A 3 1.524 12.037 -15.524 1.00 0.00 C ATOM 35 SD MET A 3 0.640 10.487 -15.784 1.00 0.00 S ATOM 36 CE MET A 3 -0.199 10.308 -14.212 1.00 0.00 C ATOM 0 H MET A 3 3.256 13.197 -12.933 1.00 0.00 H new ATOM 0 HA MET A 3 2.622 10.394 -13.638 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.521 12.773 -15.309 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.422 11.135 -15.923 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.051 12.588 -14.711 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.439 12.653 -16.419 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.189 9.883 -14.374 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.378 9.647 -13.565 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.297 11.285 -13.739 1.00 0.00 H new ATOM 46 N GLY A 4 4.993 9.611 -13.830 1.00 0.00 N ATOM 47 CA GLY A 4 6.357 9.132 -13.701 1.00 0.00 C ATOM 48 C GLY A 4 6.434 7.621 -13.602 1.00 0.00 C ATOM 49 O GLY A 4 6.401 6.925 -14.615 1.00 0.00 O ATOM 0 H GLY A 4 4.310 8.897 -14.083 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.939 9.467 -14.560 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.812 9.575 -12.815 1.00 0.00 H new ATOM 53 N ALA A 5 6.539 7.115 -12.378 1.00 0.00 N ATOM 54 CA ALA A 5 6.621 5.677 -12.151 1.00 0.00 C ATOM 55 C ALA A 5 5.279 5.116 -11.694 1.00 0.00 C ATOM 56 O ALA A 5 4.585 5.725 -10.879 1.00 0.00 O ATOM 57 CB ALA A 5 7.702 5.365 -11.126 1.00 0.00 C ATOM 0 H ALA A 5 6.569 7.679 -11.529 1.00 0.00 H new ATOM 0 HA ALA A 5 6.882 5.200 -13.095 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.752 4.288 -10.966 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.664 5.723 -11.492 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.465 5.861 -10.185 1.00 0.00 H new ATOM 63 N ALA A 6 4.917 3.953 -12.224 1.00 0.00 N ATOM 64 CA ALA A 6 3.659 3.309 -11.869 1.00 0.00 C ATOM 65 C ALA A 6 3.576 3.056 -10.368 1.00 0.00 C ATOM 66 O ALA A 6 4.403 2.340 -9.804 1.00 0.00 O ATOM 67 CB ALA A 6 3.497 2.006 -12.637 1.00 0.00 C ATOM 0 H ALA A 6 5.478 3.437 -12.902 1.00 0.00 H new ATOM 0 HA ALA A 6 2.846 3.981 -12.142 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.553 1.536 -12.361 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.501 2.212 -13.707 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.321 1.335 -12.393 1.00 0.00 H new ATOM 73 N ALA A 7 2.573 3.648 -9.727 1.00 0.00 N ATOM 74 CA ALA A 7 2.382 3.484 -8.291 1.00 0.00 C ATOM 75 C ALA A 7 0.909 3.278 -7.953 1.00 0.00 C ATOM 76 O ALA A 7 0.032 3.519 -8.784 1.00 0.00 O ATOM 77 CB ALA A 7 2.934 4.690 -7.545 1.00 0.00 C ATOM 0 H ALA A 7 1.881 4.245 -10.179 1.00 0.00 H new ATOM 0 HA ALA A 7 2.927 2.595 -7.975 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.785 4.555 -6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.999 4.790 -7.753 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.414 5.590 -7.873 1.00 0.00 H new ATOM 83 N LEU A 8 0.645 2.832 -6.730 1.00 0.00 N ATOM 84 CA LEU A 8 -0.723 2.594 -6.282 1.00 0.00 C ATOM 85 C LEU A 8 -0.992 3.297 -4.956 1.00 0.00 C ATOM 86 O LEU A 8 -0.067 3.597 -4.201 1.00 0.00 O ATOM 87 CB LEU A 8 -0.978 1.092 -6.137 1.00 0.00 C ATOM 88 CG LEU A 8 0.197 0.258 -5.627 1.00 0.00 C ATOM 89 CD1 LEU A 8 0.674 0.777 -4.278 1.00 0.00 C ATOM 90 CD2 LEU A 8 -0.194 -1.209 -5.528 1.00 0.00 C ATOM 0 H LEU A 8 1.359 2.628 -6.031 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.401 3.002 -7.032 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.819 0.951 -5.459 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.282 0.700 -7.108 1.00 0.00 H new ATOM 0 HG LEU A 8 1.018 0.347 -6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.511 0.171 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.994 1.814 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.141 0.718 -3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.655 -1.788 -5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.030 -1.317 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.487 -1.575 -6.512 1.00 0.00 H new ATOM 102 N ARG A 9 -2.266 3.557 -4.678 1.00 0.00 N ATOM 103 CA ARG A 9 -2.656 4.224 -3.442 1.00 0.00 C ATOM 104 C ARG A 9 -3.683 3.394 -2.677 1.00 0.00 C ATOM 105 O ARG A 9 -4.305 3.877 -1.731 1.00 0.00 O ATOM 106 CB ARG A 9 -3.230 5.610 -3.745 1.00 0.00 C ATOM 107 CG ARG A 9 -2.893 6.653 -2.691 1.00 0.00 C ATOM 108 CD ARG A 9 -1.395 6.895 -2.606 1.00 0.00 C ATOM 109 NE ARG A 9 -1.054 8.297 -2.825 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.924 8.843 -4.029 1.00 0.00 C ATOM 111 NH1 ARG A 9 -1.106 8.108 -5.117 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.612 10.127 -4.147 1.00 0.00 N ATOM 0 H ARG A 9 -3.044 3.316 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.767 4.333 -2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.853 5.947 -4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.314 5.533 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.401 7.588 -2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.265 6.325 -1.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.032 6.582 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.886 6.278 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.907 8.890 -2.008 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.347 7.121 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.006 8.530 -6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.472 10.696 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.513 10.545 -5.072 1.00 0.00 H new ATOM 126 N SER A 10 -3.855 2.144 -3.094 1.00 0.00 N ATOM 127 CA SER A 10 -4.809 1.248 -2.451 1.00 0.00 C ATOM 128 C SER A 10 -4.371 -0.207 -2.598 1.00 0.00 C ATOM 129 O SER A 10 -3.390 -0.507 -3.278 1.00 0.00 O ATOM 130 CB SER A 10 -6.203 1.436 -3.053 1.00 0.00 C ATOM 131 OG SER A 10 -6.123 1.831 -4.411 1.00 0.00 O ATOM 0 H SER A 10 -3.346 1.729 -3.874 1.00 0.00 H new ATOM 0 HA SER A 10 -4.843 1.494 -1.390 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.765 0.505 -2.974 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.750 2.188 -2.484 1.00 0.00 H new ATOM 0 HG SER A 10 -7.027 1.943 -4.773 1.00 0.00 H new ATOM 137 N CYS A 11 -5.107 -1.106 -1.954 1.00 0.00 N ATOM 138 CA CYS A 11 -4.798 -2.530 -2.011 1.00 0.00 C ATOM 139 C CYS A 11 -5.819 -3.276 -2.864 1.00 0.00 C ATOM 140 O CYS A 11 -6.861 -3.720 -2.383 1.00 0.00 O ATOM 141 CB CYS A 11 -4.765 -3.123 -0.601 1.00 0.00 C ATOM 142 SG CYS A 11 -3.752 -4.629 -0.450 1.00 0.00 S ATOM 0 H CYS A 11 -5.922 -0.874 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.816 -2.644 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.383 -2.371 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.785 -3.351 -0.291 1.00 0.00 H new ATOM 147 N PRO A 12 -5.515 -3.417 -4.163 1.00 0.00 N ATOM 148 CA PRO A 12 -6.393 -4.109 -5.111 1.00 0.00 C ATOM 149 C PRO A 12 -6.448 -5.612 -4.859 1.00 0.00 C ATOM 150 O PRO A 12 -7.245 -6.324 -5.470 1.00 0.00 O ATOM 151 CB PRO A 12 -5.749 -3.817 -6.468 1.00 0.00 C ATOM 152 CG PRO A 12 -4.313 -3.564 -6.160 1.00 0.00 C ATOM 153 CD PRO A 12 -4.290 -2.913 -4.805 1.00 0.00 C ATOM 0 HA PRO A 12 -7.426 -3.770 -5.032 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.865 -4.659 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.209 -2.953 -6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.745 -4.494 -6.156 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.860 -2.917 -6.912 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.399 -3.189 -4.242 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.295 -1.826 -4.882 1.00 0.00 H new ATOM 161 N MET A 13 -5.597 -6.088 -3.957 1.00 0.00 N ATOM 162 CA MET A 13 -5.550 -7.506 -3.624 1.00 0.00 C ATOM 163 C MET A 13 -6.720 -7.893 -2.724 1.00 0.00 C ATOM 164 O MET A 13 -7.296 -8.973 -2.865 1.00 0.00 O ATOM 165 CB MET A 13 -4.227 -7.848 -2.934 1.00 0.00 C ATOM 166 CG MET A 13 -3.088 -8.115 -3.904 1.00 0.00 C ATOM 167 SD MET A 13 -2.168 -6.622 -4.322 1.00 0.00 S ATOM 168 CE MET A 13 -0.869 -6.670 -3.090 1.00 0.00 C ATOM 0 H MET A 13 -4.930 -5.512 -3.443 1.00 0.00 H new ATOM 0 HA MET A 13 -5.625 -8.073 -4.552 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.947 -7.026 -2.275 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.371 -8.726 -2.305 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.408 -8.846 -3.467 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.489 -8.558 -4.816 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.029 -6.061 -3.423 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.249 -6.280 -2.146 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.538 -7.699 -2.950 1.00 0.00 H new ATOM 178 N CYS A 14 -7.069 -7.004 -1.799 1.00 0.00 N ATOM 179 CA CYS A 14 -8.169 -7.251 -0.876 1.00 0.00 C ATOM 180 C CYS A 14 -9.217 -6.146 -0.969 1.00 0.00 C ATOM 181 O CYS A 14 -10.134 -6.076 -0.152 1.00 0.00 O ATOM 182 CB CYS A 14 -7.646 -7.353 0.558 1.00 0.00 C ATOM 183 SG CYS A 14 -6.967 -5.795 1.215 1.00 0.00 S ATOM 0 H CYS A 14 -6.605 -6.105 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.637 -8.195 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.457 -7.685 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.872 -8.119 0.597 1.00 0.00 H new ATOM 188 N GLN A 15 -9.071 -5.285 -1.972 1.00 0.00 N ATOM 189 CA GLN A 15 -10.005 -4.182 -2.172 1.00 0.00 C ATOM 190 C GLN A 15 -10.045 -3.273 -0.948 1.00 0.00 C ATOM 191 O GLN A 15 -11.115 -2.975 -0.418 1.00 0.00 O ATOM 192 CB GLN A 15 -11.406 -4.720 -2.469 1.00 0.00 C ATOM 193 CG GLN A 15 -11.609 -5.123 -3.921 1.00 0.00 C ATOM 194 CD GLN A 15 -13.060 -5.048 -4.350 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.676 -6.064 -4.676 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.617 -3.842 -4.353 1.00 0.00 N ATOM 0 H GLN A 15 -8.317 -5.330 -2.657 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.660 -3.597 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.597 -5.583 -1.831 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.141 -3.960 -2.206 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.011 -4.474 -4.561 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.243 -6.139 -4.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.070 -3.027 -4.075 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.592 -3.731 -4.633 1.00 0.00 H new ATOM 205 N LYS A 16 -8.872 -2.836 -0.504 1.00 0.00 N ATOM 206 CA LYS A 16 -8.772 -1.960 0.657 1.00 0.00 C ATOM 207 C LYS A 16 -8.258 -0.581 0.256 1.00 0.00 C ATOM 208 O LYS A 16 -7.476 -0.450 -0.685 1.00 0.00 O ATOM 209 CB LYS A 16 -7.844 -2.575 1.707 1.00 0.00 C ATOM 210 CG LYS A 16 -7.576 -1.663 2.893 1.00 0.00 C ATOM 211 CD LYS A 16 -6.590 -2.288 3.865 1.00 0.00 C ATOM 212 CE LYS A 16 -6.518 -1.503 5.167 1.00 0.00 C ATOM 213 NZ LYS A 16 -7.542 -1.960 6.146 1.00 0.00 N ATOM 0 H LYS A 16 -7.977 -3.074 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.769 -1.847 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.283 -3.505 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.895 -2.832 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.184 -0.709 2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.512 -1.451 3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.886 -3.316 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.601 -2.328 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.525 -1.612 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.661 -0.442 4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.461 -1.401 7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.491 -1.833 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.390 -2.966 6.363 1.00 0.00 H new ATOM 227 N GLU A 17 -8.701 0.444 0.978 1.00 0.00 N ATOM 228 CA GLU A 17 -8.286 1.813 0.695 1.00 0.00 C ATOM 229 C GLU A 17 -7.325 2.321 1.767 1.00 0.00 C ATOM 230 O GLU A 17 -7.621 2.263 2.960 1.00 0.00 O ATOM 231 CB GLU A 17 -9.505 2.733 0.612 1.00 0.00 C ATOM 232 CG GLU A 17 -10.119 2.805 -0.777 1.00 0.00 C ATOM 233 CD GLU A 17 -11.188 3.875 -0.887 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.029 3.970 0.030 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.184 4.615 -1.893 1.00 0.00 O ATOM 0 H GLU A 17 -9.347 0.352 1.762 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.770 1.818 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.261 2.386 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.215 3.736 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.335 3.004 -1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.552 1.837 -1.030 1.00 0.00 H new ATOM 242 N PHE A 18 -6.172 2.818 1.331 1.00 0.00 N ATOM 243 CA PHE A 18 -5.166 3.335 2.251 1.00 0.00 C ATOM 244 C PHE A 18 -5.477 4.776 2.644 1.00 0.00 C ATOM 245 O PHE A 18 -5.722 5.625 1.787 1.00 0.00 O ATOM 246 CB PHE A 18 -3.776 3.257 1.617 1.00 0.00 C ATOM 247 CG PHE A 18 -3.322 1.852 1.338 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.478 0.858 2.291 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.739 1.526 0.124 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.062 -0.435 2.038 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.322 0.234 -0.134 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.482 -0.748 0.823 1.00 0.00 C ATOM 0 H PHE A 18 -5.911 2.874 0.346 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.183 2.720 3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.779 3.821 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.056 3.738 2.279 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.930 1.097 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.609 2.290 -0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.190 -1.201 2.789 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.871 -0.008 -1.085 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.155 -1.758 0.623 1.00 0.00 H new ATOM 262 N ALA A 19 -5.468 5.044 3.945 1.00 0.00 N ATOM 263 CA ALA A 19 -5.748 6.381 4.452 1.00 0.00 C ATOM 264 C ALA A 19 -4.720 7.387 3.945 1.00 0.00 C ATOM 265 O ALA A 19 -3.621 7.028 3.521 1.00 0.00 O ATOM 266 CB ALA A 19 -5.775 6.374 5.974 1.00 0.00 C ATOM 0 H ALA A 19 -5.270 4.352 4.668 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.728 6.684 4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.985 7.379 6.339 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.552 5.692 6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.808 6.045 6.354 1.00 0.00 H new ATOM 272 N PRO A 20 -5.084 8.678 3.987 1.00 0.00 N ATOM 273 CA PRO A 20 -4.207 9.762 3.534 1.00 0.00 C ATOM 274 C PRO A 20 -3.012 9.967 4.461 1.00 0.00 C ATOM 275 O PRO A 20 -2.008 10.561 4.071 1.00 0.00 O ATOM 276 CB PRO A 20 -5.119 10.990 3.559 1.00 0.00 C ATOM 277 CG PRO A 20 -6.166 10.664 4.567 1.00 0.00 C ATOM 278 CD PRO A 20 -6.378 9.178 4.479 1.00 0.00 C ATOM 0 HA PRO A 20 -3.775 9.555 2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.567 11.887 3.838 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.558 11.177 2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.847 10.954 5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.090 11.203 4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.632 8.750 5.449 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.191 8.928 3.798 1.00 0.00 H new ATOM 286 N ARG A 21 -3.129 9.469 5.688 1.00 0.00 N ATOM 287 CA ARG A 21 -2.060 9.599 6.669 1.00 0.00 C ATOM 288 C ARG A 21 -0.965 8.566 6.419 1.00 0.00 C ATOM 289 O ARG A 21 0.204 8.798 6.729 1.00 0.00 O ATOM 290 CB ARG A 21 -2.615 9.437 8.085 1.00 0.00 C ATOM 291 CG ARG A 21 -3.991 10.054 8.274 1.00 0.00 C ATOM 292 CD ARG A 21 -4.278 10.339 9.740 1.00 0.00 C ATOM 293 NE ARG A 21 -3.419 11.394 10.270 1.00 0.00 N ATOM 294 CZ ARG A 21 -3.538 11.892 11.497 1.00 0.00 C ATOM 295 NH1 ARG A 21 -4.475 11.432 12.314 1.00 0.00 N ATOM 296 NH2 ARG A 21 -2.718 12.851 11.906 1.00 0.00 N ATOM 0 H ARG A 21 -3.953 8.972 6.025 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.627 10.594 6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.666 8.375 8.327 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.922 9.892 8.792 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.057 10.980 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.751 9.380 7.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.322 10.629 9.855 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.134 9.428 10.321 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.688 11.769 9.666 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.107 10.694 12.002 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.564 11.816 13.255 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.996 13.206 11.279 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.809 13.233 12.847 1.00 0.00 H new ATOM 310 N LEU A 22 -1.351 7.426 5.858 1.00 0.00 N ATOM 311 CA LEU A 22 -0.403 6.357 5.567 1.00 0.00 C ATOM 312 C LEU A 22 0.759 6.873 4.725 1.00 0.00 C ATOM 313 O LEU A 22 0.643 7.895 4.047 1.00 0.00 O ATOM 314 CB LEU A 22 -1.106 5.209 4.839 1.00 0.00 C ATOM 315 CG LEU A 22 -1.968 4.291 5.706 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.647 3.232 4.851 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.126 3.641 6.795 1.00 0.00 C ATOM 0 H LEU A 22 -2.314 7.218 5.595 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.006 5.990 6.513 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.736 5.633 4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.348 4.602 4.344 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.741 4.894 6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.256 2.588 5.485 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.282 3.716 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.890 2.632 4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.756 2.991 7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.331 3.052 6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.687 4.414 7.426 1.00 0.00 H new ATOM 329 N THR A 23 1.880 6.160 4.771 1.00 0.00 N ATOM 330 CA THR A 23 3.063 6.545 4.011 1.00 0.00 C ATOM 331 C THR A 23 3.436 5.472 2.995 1.00 0.00 C ATOM 332 O THR A 23 2.934 4.351 3.049 1.00 0.00 O ATOM 333 CB THR A 23 4.267 6.799 4.938 1.00 0.00 C ATOM 334 OG1 THR A 23 4.285 5.832 5.994 1.00 0.00 O ATOM 335 CG2 THR A 23 4.209 8.200 5.529 1.00 0.00 C ATOM 0 H THR A 23 1.994 5.312 5.327 1.00 0.00 H new ATOM 0 HA THR A 23 2.816 7.468 3.487 1.00 0.00 H new ATOM 0 HB THR A 23 5.178 6.708 4.346 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.409 5.811 6.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.069 8.356 6.180 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.225 8.935 4.724 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.292 8.314 6.107 1.00 0.00 H new ATOM 343 N GLN A 24 4.321 5.826 2.067 1.00 0.00 N ATOM 344 CA GLN A 24 4.761 4.892 1.037 1.00 0.00 C ATOM 345 C GLN A 24 5.233 3.581 1.656 1.00 0.00 C ATOM 346 O GLN A 24 5.072 2.511 1.068 1.00 0.00 O ATOM 347 CB GLN A 24 5.885 5.511 0.204 1.00 0.00 C ATOM 348 CG GLN A 24 6.478 4.559 -0.821 1.00 0.00 C ATOM 349 CD GLN A 24 5.477 4.149 -1.883 1.00 0.00 C ATOM 350 OE1 GLN A 24 5.430 4.734 -2.966 1.00 0.00 O ATOM 351 NE2 GLN A 24 4.670 3.139 -1.580 1.00 0.00 N ATOM 0 H GLN A 24 4.746 6.751 2.008 1.00 0.00 H new ATOM 0 HA GLN A 24 3.912 4.680 0.388 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.502 6.392 -0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.676 5.851 0.872 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.335 5.033 -1.299 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.848 3.669 -0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.743 2.683 -0.671 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.977 2.819 -2.257 1.00 0.00 H new ATOM 360 N LEU A 25 5.815 3.672 2.846 1.00 0.00 N ATOM 361 CA LEU A 25 6.312 2.491 3.547 1.00 0.00 C ATOM 362 C LEU A 25 5.157 1.656 4.092 1.00 0.00 C ATOM 363 O LEU A 25 5.229 0.428 4.124 1.00 0.00 O ATOM 364 CB LEU A 25 7.241 2.905 4.689 1.00 0.00 C ATOM 365 CG LEU A 25 6.564 3.523 5.913 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.201 2.447 6.923 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.467 4.571 6.549 1.00 0.00 C ATOM 0 H LEU A 25 5.955 4.550 3.346 1.00 0.00 H new ATOM 0 HA LEU A 25 6.871 1.884 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.800 2.027 5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.966 3.620 4.300 1.00 0.00 H new ATOM 0 HG LEU A 25 5.645 4.012 5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.720 2.906 7.787 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.517 1.733 6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.105 1.929 7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.970 5.001 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.402 4.105 6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.676 5.358 5.825 1.00 0.00 H new ATOM 379 N ASP A 26 4.095 2.330 4.516 1.00 0.00 N ATOM 380 CA ASP A 26 2.924 1.651 5.056 1.00 0.00 C ATOM 381 C ASP A 26 2.250 0.797 3.987 1.00 0.00 C ATOM 382 O ASP A 26 1.895 -0.357 4.231 1.00 0.00 O ATOM 383 CB ASP A 26 1.928 2.669 5.616 1.00 0.00 C ATOM 384 CG ASP A 26 2.406 3.294 6.911 1.00 0.00 C ATOM 385 OD1 ASP A 26 2.970 2.561 7.751 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.217 4.516 7.085 1.00 0.00 O ATOM 0 H ASP A 26 4.021 3.347 4.496 1.00 0.00 H new ATOM 0 HA ASP A 26 3.255 0.997 5.863 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.761 3.453 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.969 2.180 5.784 1.00 0.00 H new ATOM 391 N VAL A 27 2.075 1.371 2.802 1.00 0.00 N ATOM 392 CA VAL A 27 1.443 0.663 1.695 1.00 0.00 C ATOM 393 C VAL A 27 2.159 -0.650 1.402 1.00 0.00 C ATOM 394 O VAL A 27 1.538 -1.713 1.367 1.00 0.00 O ATOM 395 CB VAL A 27 1.426 1.522 0.416 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.795 0.753 -0.736 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.689 2.830 0.662 1.00 0.00 C ATOM 0 H VAL A 27 2.362 2.325 2.583 1.00 0.00 H new ATOM 0 HA VAL A 27 0.417 0.454 1.998 1.00 0.00 H new ATOM 0 HB VAL A 27 2.455 1.757 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.792 1.376 -1.631 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.370 -0.153 -0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.229 0.485 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.687 3.424 -0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.338 2.619 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.189 3.386 1.455 1.00 0.00 H new ATOM 407 N ASP A 28 3.469 -0.570 1.194 1.00 0.00 N ATOM 408 CA ASP A 28 4.271 -1.754 0.906 1.00 0.00 C ATOM 409 C ASP A 28 4.173 -2.766 2.043 1.00 0.00 C ATOM 410 O ASP A 28 4.154 -3.975 1.811 1.00 0.00 O ATOM 411 CB ASP A 28 5.733 -1.362 0.680 1.00 0.00 C ATOM 412 CG ASP A 28 6.406 -2.223 -0.371 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.759 -2.524 -1.397 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.580 -2.594 -0.168 1.00 0.00 O ATOM 0 H ASP A 28 3.998 0.302 1.219 1.00 0.00 H new ATOM 0 HA ASP A 28 3.882 -2.215 -0.001 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.783 -0.316 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.279 -1.447 1.620 1.00 0.00 H new ATOM 419 N SER A 29 4.113 -2.264 3.271 1.00 0.00 N ATOM 420 CA SER A 29 4.022 -3.125 4.446 1.00 0.00 C ATOM 421 C SER A 29 2.816 -4.054 4.345 1.00 0.00 C ATOM 422 O SER A 29 2.942 -5.271 4.492 1.00 0.00 O ATOM 423 CB SER A 29 3.924 -2.281 5.718 1.00 0.00 C ATOM 424 OG SER A 29 4.482 -2.963 6.827 1.00 0.00 O ATOM 0 H SER A 29 4.126 -1.266 3.480 1.00 0.00 H new ATOM 0 HA SER A 29 4.926 -3.733 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.443 -1.334 5.571 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.880 -2.044 5.921 1.00 0.00 H new ATOM 0 HG SER A 29 4.408 -2.402 7.627 1.00 0.00 H new ATOM 430 N HIS A 30 1.648 -3.473 4.095 1.00 0.00 N ATOM 431 CA HIS A 30 0.418 -4.248 3.974 1.00 0.00 C ATOM 432 C HIS A 30 0.413 -5.062 2.683 1.00 0.00 C ATOM 433 O HIS A 30 -0.083 -6.189 2.649 1.00 0.00 O ATOM 434 CB HIS A 30 -0.799 -3.324 4.011 1.00 0.00 C ATOM 435 CG HIS A 30 -2.105 -4.048 3.893 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.044 -4.076 4.903 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.628 -4.770 2.875 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.086 -4.787 4.511 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.859 -5.219 3.285 1.00 0.00 N ATOM 0 H HIS A 30 1.527 -2.468 3.972 1.00 0.00 H new ATOM 0 HA HIS A 30 0.368 -4.936 4.818 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.789 -2.760 4.944 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.720 -2.600 3.200 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.949 -3.619 5.810 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.164 -4.958 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.973 -4.982 5.095 1.00 0.00 H new ATOM 447 N LEU A 31 0.969 -4.484 1.623 1.00 0.00 N ATOM 448 CA LEU A 31 1.028 -5.156 0.329 1.00 0.00 C ATOM 449 C LEU A 31 1.827 -6.452 0.424 1.00 0.00 C ATOM 450 O LEU A 31 1.644 -7.365 -0.380 1.00 0.00 O ATOM 451 CB LEU A 31 1.655 -4.233 -0.717 1.00 0.00 C ATOM 452 CG LEU A 31 0.762 -3.109 -1.242 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.571 -2.130 -2.079 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.393 -3.679 -2.053 1.00 0.00 C ATOM 0 H LEU A 31 1.385 -3.553 1.634 1.00 0.00 H new ATOM 0 HA LEU A 31 0.010 -5.400 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.552 -3.787 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.975 -4.841 -1.563 1.00 0.00 H new ATOM 0 HG LEU A 31 0.350 -2.571 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.918 -1.337 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.362 -1.696 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.013 -2.654 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.018 -2.864 -2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.000 -4.243 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.989 -4.339 -1.423 1.00 0.00 H new ATOM 466 N ALA A 32 2.710 -6.526 1.415 1.00 0.00 N ATOM 467 CA ALA A 32 3.532 -7.712 1.618 1.00 0.00 C ATOM 468 C ALA A 32 2.769 -8.785 2.386 1.00 0.00 C ATOM 469 O ALA A 32 2.802 -9.961 2.025 1.00 0.00 O ATOM 470 CB ALA A 32 4.814 -7.345 2.353 1.00 0.00 C ATOM 0 H ALA A 32 2.874 -5.778 2.089 1.00 0.00 H new ATOM 0 HA ALA A 32 3.789 -8.117 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.419 -8.240 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.375 -6.619 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.567 -6.913 3.323 1.00 0.00 H new ATOM 476 N GLN A 33 2.082 -8.372 3.447 1.00 0.00 N ATOM 477 CA GLN A 33 1.311 -9.300 4.266 1.00 0.00 C ATOM 478 C GLN A 33 0.047 -9.748 3.538 1.00 0.00 C ATOM 479 O GLN A 33 -0.423 -10.858 3.778 1.00 0.00 O ATOM 480 CB GLN A 33 0.942 -8.649 5.600 1.00 0.00 C ATOM 481 CG GLN A 33 2.127 -8.461 6.533 1.00 0.00 C ATOM 482 CD GLN A 33 1.715 -8.373 7.990 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.588 -7.991 8.306 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.628 -8.728 8.886 1.00 0.00 N ATOM 0 H GLN A 33 2.044 -7.402 3.759 1.00 0.00 H new ATOM 0 HA GLN A 33 1.929 -10.178 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.484 -7.679 5.407 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.191 -9.262 6.099 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.821 -9.292 6.405 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.663 -7.553 6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.550 -9.039 8.579 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.408 -8.690 9.881 1.00 0.00 H new ATOM 493 N CYS A 34 -0.468 -8.884 2.675 1.00 0.00 N ATOM 494 CA CYS A 34 -1.671 -9.203 1.926 1.00 0.00 C ATOM 495 C CYS A 34 -1.352 -10.358 0.975 1.00 0.00 C ATOM 496 O CYS A 34 -2.006 -11.403 0.972 1.00 0.00 O ATOM 497 CB CYS A 34 -2.213 -7.983 1.179 1.00 0.00 C ATOM 498 SG CYS A 34 -4.015 -8.158 0.919 1.00 0.00 S ATOM 0 H CYS A 34 -0.074 -7.964 2.478 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.461 -9.506 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.006 -7.076 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.707 -7.880 0.219 1.00 0.00 H new ATOM 503 N LEU A 35 -0.323 -10.148 0.160 1.00 0.00 N ATOM 504 CA LEU A 35 0.106 -11.153 -0.805 1.00 0.00 C ATOM 505 C LEU A 35 0.675 -12.380 -0.098 1.00 0.00 C ATOM 506 O LEU A 35 0.614 -13.492 -0.620 1.00 0.00 O ATOM 507 CB LEU A 35 1.154 -10.565 -1.751 1.00 0.00 C ATOM 508 CG LEU A 35 2.602 -10.613 -1.263 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.267 -11.913 -1.689 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.382 -9.417 -1.788 1.00 0.00 C ATOM 0 H LEU A 35 0.229 -9.290 0.149 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.765 -11.461 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.094 -11.095 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.893 -9.525 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 35 2.599 -10.570 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.297 -11.929 -1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.723 -12.756 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.258 -11.987 -2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.410 -9.468 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.376 -9.429 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.919 -8.496 -1.432 1.00 0.00 H new ATOM 522 N ALA A 36 1.224 -12.168 1.093 1.00 0.00 N ATOM 523 CA ALA A 36 1.799 -13.256 1.875 1.00 0.00 C ATOM 524 C ALA A 36 0.708 -14.122 2.494 1.00 0.00 C ATOM 525 O ALA A 36 0.879 -15.331 2.654 1.00 0.00 O ATOM 526 CB ALA A 36 2.715 -12.703 2.956 1.00 0.00 C ATOM 0 H ALA A 36 1.283 -11.252 1.538 1.00 0.00 H new ATOM 0 HA ALA A 36 2.386 -13.882 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.137 -13.527 3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.521 -12.133 2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.144 -12.052 3.619 1.00 0.00 H new ATOM 532 N GLU A 37 -0.412 -13.497 2.841 1.00 0.00 N ATOM 533 CA GLU A 37 -1.530 -14.213 3.446 1.00 0.00 C ATOM 534 C GLU A 37 -2.709 -14.295 2.480 1.00 0.00 C ATOM 535 O GLU A 37 -3.863 -14.372 2.898 1.00 0.00 O ATOM 536 CB GLU A 37 -1.965 -13.524 4.741 1.00 0.00 C ATOM 537 CG GLU A 37 -0.980 -13.699 5.884 1.00 0.00 C ATOM 538 CD GLU A 37 -1.576 -13.334 7.230 1.00 0.00 C ATOM 539 OE1 GLU A 37 -2.727 -12.850 7.258 1.00 0.00 O ATOM 540 OE2 GLU A 37 -0.892 -13.534 8.255 1.00 0.00 O ATOM 0 H GLU A 37 -0.570 -12.497 2.714 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.199 -15.226 3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.100 -12.460 4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.935 -13.919 5.045 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.640 -14.734 5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.102 -13.080 5.700 1.00 0.00 H new ATOM 547 N SER A 38 -2.408 -14.280 1.186 1.00 0.00 N ATOM 548 CA SER A 38 -3.441 -14.349 0.160 1.00 0.00 C ATOM 549 C SER A 38 -3.784 -15.798 -0.170 1.00 0.00 C ATOM 550 O SER A 38 -3.767 -16.206 -1.332 1.00 0.00 O ATOM 551 CB SER A 38 -2.983 -13.621 -1.106 1.00 0.00 C ATOM 552 OG SER A 38 -1.780 -14.178 -1.607 1.00 0.00 O ATOM 0 H SER A 38 -1.457 -14.221 0.823 1.00 0.00 H new ATOM 0 HA SER A 38 -4.335 -13.861 0.548 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.761 -13.683 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.835 -12.563 -0.888 1.00 0.00 H new ATOM 0 HG SER A 38 -1.028 -13.889 -1.049 1.00 0.00 H new ATOM 558 N THR A 39 -4.097 -16.575 0.863 1.00 0.00 N ATOM 559 CA THR A 39 -4.443 -17.980 0.685 1.00 0.00 C ATOM 560 C THR A 39 -5.946 -18.198 0.824 1.00 0.00 C ATOM 561 O THR A 39 -6.499 -19.141 0.259 1.00 0.00 O ATOM 562 CB THR A 39 -3.710 -18.872 1.705 1.00 0.00 C ATOM 563 OG1 THR A 39 -3.688 -18.235 2.987 1.00 0.00 O ATOM 564 CG2 THR A 39 -2.286 -19.157 1.249 1.00 0.00 C ATOM 0 H THR A 39 -4.118 -16.255 1.831 1.00 0.00 H new ATOM 0 HA THR A 39 -4.130 -18.258 -0.321 1.00 0.00 H new ATOM 0 HB THR A 39 -4.247 -19.818 1.780 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.222 -18.809 3.630 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.788 -19.788 1.985 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.308 -19.669 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.741 -18.218 1.148 1.00 0.00 H new ATOM 572 N GLU A 40 -6.599 -17.320 1.578 1.00 0.00 N ATOM 573 CA GLU A 40 -8.039 -17.417 1.790 1.00 0.00 C ATOM 574 C GLU A 40 -8.800 -16.630 0.726 1.00 0.00 C ATOM 575 O GLU A 40 -9.549 -15.706 1.041 1.00 0.00 O ATOM 576 CB GLU A 40 -8.408 -16.903 3.182 1.00 0.00 C ATOM 577 CG GLU A 40 -7.815 -17.728 4.313 1.00 0.00 C ATOM 578 CD GLU A 40 -8.567 -17.554 5.617 1.00 0.00 C ATOM 579 OE1 GLU A 40 -8.808 -16.395 6.015 1.00 0.00 O ATOM 580 OE2 GLU A 40 -8.916 -18.578 6.242 1.00 0.00 O ATOM 0 H GLU A 40 -6.155 -16.534 2.052 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.322 -18.467 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.070 -15.871 3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.493 -16.894 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.821 -18.781 4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.773 -17.443 4.458 1.00 0.00 H new ATOM 587 N ASP A 41 -8.601 -17.005 -0.533 1.00 0.00 N ATOM 588 CA ASP A 41 -9.269 -16.335 -1.643 1.00 0.00 C ATOM 589 C ASP A 41 -10.557 -17.059 -2.020 1.00 0.00 C ATOM 590 O ASP A 41 -10.787 -17.373 -3.188 1.00 0.00 O ATOM 591 CB ASP A 41 -8.338 -16.260 -2.855 1.00 0.00 C ATOM 592 CG ASP A 41 -7.143 -15.358 -2.613 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.295 -15.712 -1.769 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.058 -14.299 -3.270 1.00 0.00 O ATOM 0 H ASP A 41 -7.984 -17.768 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.522 -15.324 -1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.989 -17.262 -3.104 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.897 -15.894 -3.717 1.00 0.00 H new ATOM 599 N VAL A 42 -11.395 -17.323 -1.022 1.00 0.00 N ATOM 600 CA VAL A 42 -12.660 -18.012 -1.248 1.00 0.00 C ATOM 601 C VAL A 42 -13.826 -17.224 -0.660 1.00 0.00 C ATOM 602 O VAL A 42 -14.477 -17.671 0.286 1.00 0.00 O ATOM 603 CB VAL A 42 -12.648 -19.425 -0.635 1.00 0.00 C ATOM 604 CG1 VAL A 42 -13.896 -20.194 -1.042 1.00 0.00 C ATOM 605 CG2 VAL A 42 -11.391 -20.173 -1.049 1.00 0.00 C ATOM 0 H VAL A 42 -11.220 -17.070 -0.049 1.00 0.00 H new ATOM 0 HA VAL A 42 -12.788 -18.095 -2.327 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.647 -19.332 0.451 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -13.870 -21.190 -0.600 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -14.781 -19.664 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.932 -20.280 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -11.398 -21.169 -0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -11.359 -20.258 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -10.513 -19.629 -0.702 1.00 0.00 H new ATOM 615 N THR A 43 -14.085 -16.049 -1.226 1.00 0.00 N ATOM 616 CA THR A 43 -15.172 -15.199 -0.758 1.00 0.00 C ATOM 617 C THR A 43 -16.086 -14.792 -1.908 1.00 0.00 C ATOM 618 O THR A 43 -16.753 -13.758 -1.847 1.00 0.00 O ATOM 619 CB THR A 43 -14.636 -13.931 -0.068 1.00 0.00 C ATOM 620 OG1 THR A 43 -13.419 -14.226 0.624 1.00 0.00 O ATOM 621 CG2 THR A 43 -15.659 -13.373 0.910 1.00 0.00 C ATOM 0 H THR A 43 -13.556 -15.665 -2.009 1.00 0.00 H new ATOM 0 HA THR A 43 -15.742 -15.783 -0.035 1.00 0.00 H new ATOM 0 HB THR A 43 -14.444 -13.181 -0.835 1.00 0.00 H new ATOM 0 HG1 THR A 43 -13.084 -13.414 1.058 1.00 0.00 H new ATOM 0 HG21 THR A 43 -15.258 -12.478 1.385 1.00 0.00 H new ATOM 0 HG22 THR A 43 -16.574 -13.120 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 43 -15.879 -14.120 1.672 1.00 0.00 H new ATOM 629 N TRP A 44 -16.112 -15.609 -2.955 1.00 0.00 N ATOM 630 CA TRP A 44 -16.945 -15.333 -4.119 1.00 0.00 C ATOM 631 C TRP A 44 -17.466 -16.627 -4.735 1.00 0.00 C ATOM 632 O TRP A 44 -16.707 -17.390 -5.335 1.00 0.00 O ATOM 633 CB TRP A 44 -16.155 -14.539 -5.161 1.00 0.00 C ATOM 634 CG TRP A 44 -15.963 -13.100 -4.790 1.00 0.00 C ATOM 635 CD1 TRP A 44 -16.933 -12.211 -4.424 1.00 0.00 C ATOM 636 CD2 TRP A 44 -14.724 -12.383 -4.751 1.00 0.00 C ATOM 637 NE1 TRP A 44 -16.372 -10.984 -4.161 1.00 0.00 N ATOM 638 CE2 TRP A 44 -15.019 -11.064 -4.353 1.00 0.00 C ATOM 639 CE3 TRP A 44 -13.395 -12.726 -5.013 1.00 0.00 C ATOM 640 CZ2 TRP A 44 -14.033 -10.091 -4.212 1.00 0.00 C ATOM 641 CZ3 TRP A 44 -12.418 -11.760 -4.872 1.00 0.00 C ATOM 642 CH2 TRP A 44 -12.739 -10.455 -4.474 1.00 0.00 C ATOM 0 H TRP A 44 -15.566 -16.468 -3.021 1.00 0.00 H new ATOM 0 HA TRP A 44 -17.798 -14.740 -3.791 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -15.179 -15.005 -5.299 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -16.673 -14.594 -6.119 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -17.986 -12.439 -4.352 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -16.881 -10.149 -3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -13.136 -13.729 -5.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -14.280 -9.085 -3.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -11.388 -12.015 -5.072 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -11.951 -9.723 -4.372 1.00 0.00 H new TER 653 TRP A 44 HETATM 654 ZN ZN A 101 -4.544 -5.973 1.421 1.00 0.00 ZN