USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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 LYS N :NH3+ -118:sc= -1.71 (180deg=-4.52!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 120:sc= -0.328 USER MOD Single : A 10 MET CE :methyl -165:sc=-0.00655 (180deg=-0.119) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 28:sc= -2.63! USER MOD Single : A 25 ASN : amide:sc= -6.62! C(o=-6.6!,f=-18!) USER MOD Single : A 28 MET CE :methyl 163:sc= -2.59! (180deg=-3.13!) USER MOD Single : A 33 SER OG : rot 140:sc= -1.92! USER MOD Single : A 36 SER OG : rot -70:sc= 0.564 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -13.1! C(o=-13!,f=-11!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.860 5.338 -10.808 1.00 0.00 N ATOM 2 CA LYS A 1 -8.922 6.436 -11.162 1.00 0.00 C ATOM 3 C LYS A 1 -8.099 6.869 -9.953 1.00 0.00 C ATOM 4 O LYS A 1 -6.872 6.773 -9.957 1.00 0.00 O ATOM 5 CB LYS A 1 -9.733 7.617 -11.698 1.00 0.00 C ATOM 6 CG LYS A 1 -9.846 7.639 -13.213 1.00 0.00 C ATOM 7 CD LYS A 1 -8.780 8.524 -13.839 1.00 0.00 C ATOM 8 CE LYS A 1 -9.243 9.103 -15.166 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.005 10.369 -14.985 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.627 4.490 -11.363 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.776 5.123 -9.794 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.835 5.632 -11.019 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.227 6.081 -11.923 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.734 7.585 -11.268 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.272 8.546 -11.363 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.752 6.625 -13.601 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.834 7.999 -13.500 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.531 9.335 -13.154 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.869 7.945 -13.992 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.378 9.288 -15.803 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.868 8.374 -15.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.302 10.731 -15.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.845 10.188 -14.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.401 11.074 -14.516 1.00 0.00 H new ATOM 25 N PRO A 2 -8.773 7.355 -8.901 1.00 0.00 N ATOM 26 CA PRO A 2 -8.109 7.808 -7.677 1.00 0.00 C ATOM 27 C PRO A 2 -7.586 6.651 -6.833 1.00 0.00 C ATOM 28 O PRO A 2 -7.493 5.517 -7.306 1.00 0.00 O ATOM 29 CB PRO A 2 -9.217 8.554 -6.932 1.00 0.00 C ATOM 30 CG PRO A 2 -10.482 7.926 -7.404 1.00 0.00 C ATOM 31 CD PRO A 2 -10.237 7.501 -8.828 1.00 0.00 C ATOM 0 HA PRO A 2 -7.232 8.418 -7.892 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.105 8.454 -5.852 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.197 9.620 -7.157 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.747 7.070 -6.783 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.311 8.631 -7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.745 6.565 -9.060 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.601 8.245 -9.536 1.00 0.00 H new ATOM 39 N ASP A 3 -7.246 6.945 -5.582 1.00 0.00 N ATOM 40 CA ASP A 3 -6.731 5.929 -4.670 1.00 0.00 C ATOM 41 C ASP A 3 -7.527 5.911 -3.367 1.00 0.00 C ATOM 42 O ASP A 3 -7.641 6.930 -2.685 1.00 0.00 O ATOM 43 CB ASP A 3 -5.252 6.184 -4.373 1.00 0.00 C ATOM 44 CG ASP A 3 -4.927 7.662 -4.271 1.00 0.00 C ATOM 45 OD1 ASP A 3 -5.256 8.272 -3.233 1.00 0.00 O ATOM 46 OD2 ASP A 3 -4.342 8.209 -5.230 1.00 0.00 O ATOM 0 H ASP A 3 -7.318 7.878 -5.176 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.837 4.957 -5.152 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.982 5.691 -3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.644 5.735 -5.158 1.00 0.00 H new ATOM 51 N ALA A 4 -8.079 4.748 -3.029 1.00 0.00 N ATOM 52 CA ALA A 4 -8.864 4.601 -1.814 1.00 0.00 C ATOM 53 C ALA A 4 -9.140 3.132 -1.506 1.00 0.00 C ATOM 54 O ALA A 4 -8.832 2.650 -0.416 1.00 0.00 O ATOM 55 CB ALA A 4 -10.168 5.362 -1.945 1.00 0.00 C ATOM 0 H ALA A 4 -7.995 3.895 -3.582 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.288 5.014 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.750 5.247 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.958 6.419 -2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.736 4.969 -2.788 1.00 0.00 H new ATOM 61 N PRO A 5 -9.730 2.403 -2.466 1.00 0.00 N ATOM 62 CA PRO A 5 -10.051 0.983 -2.294 1.00 0.00 C ATOM 63 C PRO A 5 -8.812 0.149 -2.004 1.00 0.00 C ATOM 64 O PRO A 5 -7.687 0.638 -2.103 1.00 0.00 O ATOM 65 CB PRO A 5 -10.670 0.579 -3.638 1.00 0.00 C ATOM 66 CG PRO A 5 -11.102 1.860 -4.266 1.00 0.00 C ATOM 67 CD PRO A 5 -10.131 2.904 -3.789 1.00 0.00 C ATOM 0 HA PRO A 5 -10.716 0.817 -1.446 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.947 0.057 -4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.515 -0.095 -3.496 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.091 1.785 -5.353 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.121 2.113 -3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.278 2.998 -4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.596 3.888 -3.724 1.00 0.00 H new ATOM 75 N CYS A 6 -9.021 -1.110 -1.640 1.00 0.00 N ATOM 76 CA CYS A 6 -7.911 -2.001 -1.330 1.00 0.00 C ATOM 77 C CYS A 6 -8.361 -3.455 -1.282 1.00 0.00 C ATOM 78 O CYS A 6 -8.448 -4.050 -0.207 1.00 0.00 O ATOM 79 CB CYS A 6 -7.290 -1.615 0.012 1.00 0.00 C ATOM 80 SG CYS A 6 -8.470 -1.638 1.402 1.00 0.00 S ATOM 0 H CYS A 6 -9.944 -1.535 -1.553 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.170 -1.898 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.470 -2.298 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.860 -0.617 -0.071 1.00 0.00 H new ATOM 85 N ILE A 7 -8.644 -4.029 -2.446 1.00 0.00 N ATOM 86 CA ILE A 7 -9.078 -5.414 -2.511 1.00 0.00 C ATOM 87 C ILE A 7 -8.411 -6.161 -3.661 1.00 0.00 C ATOM 88 O ILE A 7 -9.081 -6.635 -4.578 1.00 0.00 O ATOM 89 CB ILE A 7 -10.599 -5.527 -2.669 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.307 -4.972 -1.432 1.00 0.00 C ATOM 91 CG2 ILE A 7 -10.984 -6.979 -2.902 1.00 0.00 C ATOM 92 CD1 ILE A 7 -12.802 -5.199 -1.442 1.00 0.00 C ATOM 0 H ILE A 7 -8.581 -3.559 -3.349 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.780 -5.868 -1.566 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.912 -4.938 -3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.883 -5.436 -0.541 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.110 -3.902 -1.359 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.066 -7.055 -3.014 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.499 -7.343 -3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.664 -7.581 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.240 -4.780 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.238 -4.712 -2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.007 -6.269 -1.483 1.00 0.00 H new ATOM 104 N CYS A 8 -7.094 -6.282 -3.595 1.00 0.00 N ATOM 105 CA CYS A 8 -6.347 -6.995 -4.618 1.00 0.00 C ATOM 106 C CYS A 8 -6.299 -8.472 -4.269 1.00 0.00 C ATOM 107 O CYS A 8 -6.426 -9.340 -5.133 1.00 0.00 O ATOM 108 CB CYS A 8 -4.929 -6.437 -4.720 1.00 0.00 C ATOM 109 SG CYS A 8 -4.807 -4.884 -5.661 1.00 0.00 S ATOM 0 H CYS A 8 -6.521 -5.896 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.842 -6.865 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.542 -6.271 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.289 -7.184 -5.189 1.00 0.00 H new ATOM 114 N THR A 9 -6.117 -8.738 -2.984 1.00 0.00 N ATOM 115 CA THR A 9 -6.053 -10.094 -2.472 1.00 0.00 C ATOM 116 C THR A 9 -6.024 -10.094 -0.956 1.00 0.00 C ATOM 117 O THR A 9 -5.393 -9.237 -0.338 1.00 0.00 O ATOM 118 CB THR A 9 -4.810 -10.804 -2.993 1.00 0.00 C ATOM 119 OG1 THR A 9 -4.637 -12.053 -2.346 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.538 -10.007 -2.801 1.00 0.00 C ATOM 0 H THR A 9 -6.010 -8.018 -2.269 1.00 0.00 H new ATOM 0 HA THR A 9 -6.943 -10.621 -2.815 1.00 0.00 H new ATOM 0 HB THR A 9 -4.979 -10.933 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.657 -12.772 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.692 -10.571 -3.194 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.619 -9.058 -3.332 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.385 -9.817 -1.739 1.00 0.00 H new ATOM 128 N MET A 10 -6.672 -11.079 -0.358 1.00 0.00 N ATOM 129 CA MET A 10 -6.675 -11.206 1.086 1.00 0.00 C ATOM 130 C MET A 10 -5.574 -12.171 1.494 1.00 0.00 C ATOM 131 O MET A 10 -5.650 -12.822 2.536 1.00 0.00 O ATOM 132 CB MET A 10 -8.034 -11.700 1.587 1.00 0.00 C ATOM 133 CG MET A 10 -8.759 -10.689 2.459 1.00 0.00 C ATOM 134 SD MET A 10 -8.717 -11.126 4.207 1.00 0.00 S ATOM 135 CE MET A 10 -9.834 -12.525 4.232 1.00 0.00 C ATOM 0 H MET A 10 -7.201 -11.799 -0.850 1.00 0.00 H new ATOM 0 HA MET A 10 -6.494 -10.230 1.535 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.661 -11.946 0.730 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.892 -12.621 2.153 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.307 -9.707 2.323 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.796 -10.611 2.133 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.123 -12.742 5.260 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.723 -12.291 3.647 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.337 -13.395 3.804 1.00 0.00 H new ATOM 145 N GLN A 11 -4.549 -12.264 0.642 1.00 0.00 N ATOM 146 CA GLN A 11 -3.428 -13.159 0.892 1.00 0.00 C ATOM 147 C GLN A 11 -2.390 -12.508 1.808 1.00 0.00 C ATOM 148 O GLN A 11 -2.594 -12.424 3.019 1.00 0.00 O ATOM 149 CB GLN A 11 -2.791 -13.579 -0.433 1.00 0.00 C ATOM 150 CG GLN A 11 -3.508 -14.734 -1.111 1.00 0.00 C ATOM 151 CD GLN A 11 -3.035 -14.960 -2.533 1.00 0.00 C ATOM 152 OE1 GLN A 11 -1.871 -14.723 -2.856 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.938 -15.419 -3.392 1.00 0.00 N ATOM 0 H GLN A 11 -4.477 -11.729 -0.224 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.805 -14.046 1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.778 -12.723 -1.108 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.753 -13.860 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.352 -15.644 -0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.580 -14.539 -1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.892 -15.602 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.678 -15.589 -4.363 1.00 0.00 H new ATOM 162 N TYR A 12 -1.277 -12.051 1.235 1.00 0.00 N ATOM 163 CA TYR A 12 -0.230 -11.419 2.025 1.00 0.00 C ATOM 164 C TYR A 12 0.945 -10.986 1.152 1.00 0.00 C ATOM 165 O TYR A 12 2.024 -11.576 1.217 1.00 0.00 O ATOM 166 CB TYR A 12 0.257 -12.379 3.112 1.00 0.00 C ATOM 167 CG TYR A 12 0.942 -11.695 4.274 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.493 -10.470 4.751 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.039 -12.279 4.896 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.117 -9.846 5.814 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.668 -11.662 5.960 1.00 0.00 C ATOM 172 CZ TYR A 12 2.204 -10.445 6.415 1.00 0.00 C ATOM 173 OH TYR A 12 2.828 -9.829 7.475 1.00 0.00 O ATOM 0 H TYR A 12 -1.081 -12.107 0.236 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.653 -10.527 2.488 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.594 -12.947 3.488 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.947 -13.096 2.667 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.358 -9.998 4.283 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.406 -13.231 4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.755 -8.894 6.173 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.519 -12.130 6.433 1.00 0.00 H new ATOM 0 HH TYR A 12 3.575 -10.384 7.783 1.00 0.00 H new ATOM 183 N ASP A 13 0.740 -9.941 0.355 1.00 0.00 N ATOM 184 CA ASP A 13 1.794 -9.422 -0.503 1.00 0.00 C ATOM 185 C ASP A 13 2.296 -8.103 0.065 1.00 0.00 C ATOM 186 O ASP A 13 2.028 -7.033 -0.482 1.00 0.00 O ATOM 187 CB ASP A 13 1.276 -9.220 -1.928 1.00 0.00 C ATOM 188 CG ASP A 13 2.131 -9.929 -2.960 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.353 -9.675 -2.993 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.579 -10.738 -3.735 1.00 0.00 O ATOM 0 H ASP A 13 -0.146 -9.440 0.287 1.00 0.00 H new ATOM 0 HA ASP A 13 2.613 -10.140 -0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.252 -9.587 -1.995 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.248 -8.154 -2.154 1.00 0.00 H new ATOM 195 N PRO A 14 3.015 -8.168 1.196 1.00 0.00 N ATOM 196 CA PRO A 14 3.538 -6.979 1.868 1.00 0.00 C ATOM 197 C PRO A 14 4.522 -6.198 1.007 1.00 0.00 C ATOM 198 O PRO A 14 5.689 -6.564 0.879 1.00 0.00 O ATOM 199 CB PRO A 14 4.227 -7.536 3.116 1.00 0.00 C ATOM 200 CG PRO A 14 4.486 -8.970 2.806 1.00 0.00 C ATOM 201 CD PRO A 14 3.358 -9.404 1.915 1.00 0.00 C ATOM 0 HA PRO A 14 2.745 -6.266 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.155 -7.004 3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.593 -7.431 3.997 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.448 -9.095 2.309 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.518 -9.568 3.717 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.664 -10.197 1.233 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.513 -9.786 2.489 1.00 0.00 H new ATOM 209 N VAL A 15 4.032 -5.111 0.425 1.00 0.00 N ATOM 210 CA VAL A 15 4.829 -4.254 -0.419 1.00 0.00 C ATOM 211 C VAL A 15 5.165 -2.970 0.306 1.00 0.00 C ATOM 212 O VAL A 15 4.291 -2.281 0.831 1.00 0.00 O ATOM 213 CB VAL A 15 4.079 -3.930 -1.718 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.807 -5.202 -2.505 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.783 -3.194 -1.417 1.00 0.00 C ATOM 0 H VAL A 15 3.065 -4.804 0.531 1.00 0.00 H new ATOM 0 HA VAL A 15 5.752 -4.779 -0.664 1.00 0.00 H new ATOM 0 HB VAL A 15 4.706 -3.279 -2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.274 -4.955 -3.423 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.752 -5.686 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.199 -5.879 -1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.265 -2.973 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.148 -3.818 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.006 -2.263 -0.896 1.00 0.00 H new ATOM 225 N CYS A 16 6.445 -2.660 0.324 1.00 0.00 N ATOM 226 CA CYS A 16 6.932 -1.469 0.973 1.00 0.00 C ATOM 227 C CYS A 16 6.673 -0.254 0.102 1.00 0.00 C ATOM 228 O CYS A 16 7.087 -0.210 -1.054 1.00 0.00 O ATOM 229 CB CYS A 16 8.414 -1.630 1.266 1.00 0.00 C ATOM 230 SG CYS A 16 8.850 -1.441 3.027 1.00 0.00 S ATOM 0 H CYS A 16 7.172 -3.228 -0.111 1.00 0.00 H new ATOM 0 HA CYS A 16 6.403 -1.320 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.736 -2.615 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.970 -0.895 0.684 1.00 0.00 H new ATOM 235 N GLY A 17 5.959 0.722 0.654 1.00 0.00 N ATOM 236 CA GLY A 17 5.638 1.903 -0.104 1.00 0.00 C ATOM 237 C GLY A 17 6.345 3.133 0.403 1.00 0.00 C ATOM 238 O GLY A 17 6.547 3.301 1.624 1.00 0.00 O ATOM 0 H GLY A 17 5.601 0.711 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.904 1.742 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.561 2.069 -0.071 1.00 0.00 H new ATOM 242 N SER A 18 6.714 3.986 -0.550 1.00 0.00 N ATOM 243 CA SER A 18 7.402 5.227 -0.262 1.00 0.00 C ATOM 244 C SER A 18 6.740 5.929 0.899 1.00 0.00 C ATOM 245 O SER A 18 5.735 6.623 0.737 1.00 0.00 O ATOM 246 CB SER A 18 7.417 6.135 -1.491 1.00 0.00 C ATOM 247 OG SER A 18 7.858 7.439 -1.157 1.00 0.00 O ATOM 0 H SER A 18 6.541 3.829 -1.543 1.00 0.00 H new ATOM 0 HA SER A 18 8.433 4.996 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.071 5.711 -2.252 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.417 6.185 -1.922 1.00 0.00 H new ATOM 0 HG SER A 18 7.860 8.000 -1.961 1.00 0.00 H new ATOM 253 N ASP A 19 7.324 5.709 2.062 1.00 0.00 N ATOM 254 CA ASP A 19 6.851 6.273 3.316 1.00 0.00 C ATOM 255 C ASP A 19 7.486 5.512 4.470 1.00 0.00 C ATOM 256 O ASP A 19 7.593 6.019 5.587 1.00 0.00 O ATOM 257 CB ASP A 19 5.325 6.196 3.409 1.00 0.00 C ATOM 258 CG ASP A 19 4.801 6.683 4.744 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.247 6.157 5.786 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.944 7.592 4.750 1.00 0.00 O ATOM 0 H ASP A 19 8.153 5.124 2.165 1.00 0.00 H new ATOM 0 HA ASP A 19 7.136 7.324 3.364 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.885 6.792 2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.006 5.166 3.251 1.00 0.00 H new ATOM 265 N GLY A 20 7.903 4.280 4.181 1.00 0.00 N ATOM 266 CA GLY A 20 8.519 3.443 5.182 1.00 0.00 C ATOM 267 C GLY A 20 7.528 2.474 5.771 1.00 0.00 C ATOM 268 O GLY A 20 7.696 2.014 6.901 1.00 0.00 O ATOM 0 H GLY A 20 7.821 3.849 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.349 2.893 4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.936 4.066 5.973 1.00 0.00 H new ATOM 272 N ILE A 21 6.474 2.172 5.012 1.00 0.00 N ATOM 273 CA ILE A 21 5.444 1.258 5.501 1.00 0.00 C ATOM 274 C ILE A 21 5.312 0.022 4.615 1.00 0.00 C ATOM 275 O ILE A 21 5.258 0.122 3.389 1.00 0.00 O ATOM 276 CB ILE A 21 4.067 1.965 5.603 1.00 0.00 C ATOM 277 CG1 ILE A 21 3.976 2.809 6.880 1.00 0.00 C ATOM 278 CG2 ILE A 21 2.926 0.953 5.574 1.00 0.00 C ATOM 279 CD1 ILE A 21 5.286 3.425 7.313 1.00 0.00 C ATOM 0 H ILE A 21 6.313 2.539 4.074 1.00 0.00 H new ATOM 0 HA ILE A 21 5.759 0.940 6.495 1.00 0.00 H new ATOM 0 HB ILE A 21 3.974 2.622 4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.248 3.605 6.724 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.597 2.184 7.688 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.973 1.477 5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.961 0.392 4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.028 0.266 6.414 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.132 4.005 8.223 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.014 2.636 7.504 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.659 4.079 6.525 1.00 0.00 H new ATOM 291 N THR A 22 5.226 -1.142 5.255 1.00 0.00 N ATOM 292 CA THR A 22 5.062 -2.398 4.539 1.00 0.00 C ATOM 293 C THR A 22 3.583 -2.748 4.456 1.00 0.00 C ATOM 294 O THR A 22 2.990 -3.239 5.417 1.00 0.00 O ATOM 295 CB THR A 22 5.836 -3.523 5.220 1.00 0.00 C ATOM 296 OG1 THR A 22 6.924 -3.005 5.965 1.00 0.00 O ATOM 297 CG2 THR A 22 6.385 -4.531 4.237 1.00 0.00 C ATOM 0 H THR A 22 5.268 -1.238 6.270 1.00 0.00 H new ATOM 0 HA THR A 22 5.463 -2.280 3.532 1.00 0.00 H new ATOM 0 HB THR A 22 5.121 -4.022 5.874 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.406 -3.742 6.395 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.926 -5.308 4.777 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.563 -4.981 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.062 -4.032 3.544 1.00 0.00 H new ATOM 305 N TYR A 23 2.992 -2.456 3.309 1.00 0.00 N ATOM 306 CA TYR A 23 1.575 -2.693 3.082 1.00 0.00 C ATOM 307 C TYR A 23 1.294 -4.131 2.685 1.00 0.00 C ATOM 308 O TYR A 23 1.818 -4.624 1.695 1.00 0.00 O ATOM 309 CB TYR A 23 1.097 -1.726 2.016 1.00 0.00 C ATOM 310 CG TYR A 23 1.491 -0.309 2.351 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.746 0.443 3.249 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.630 0.263 1.798 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.123 1.730 3.582 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.012 1.549 2.125 1.00 0.00 C ATOM 315 CZ TYR A 23 2.255 2.279 3.017 1.00 0.00 C ATOM 316 OH TYR A 23 2.634 3.559 3.349 1.00 0.00 O ATOM 0 H TYR A 23 3.479 -2.049 2.511 1.00 0.00 H new ATOM 0 HA TYR A 23 1.030 -2.524 4.011 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.520 -2.006 1.051 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.013 -1.792 1.920 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.141 0.016 3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.226 -0.307 1.101 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.534 2.304 4.282 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.899 1.981 1.685 1.00 0.00 H new ATOM 0 HH TYR A 23 2.319 3.769 4.253 1.00 0.00 H new ATOM 326 N GLY A 24 0.443 -4.787 3.468 1.00 0.00 N ATOM 327 CA GLY A 24 0.087 -6.168 3.207 1.00 0.00 C ATOM 328 C GLY A 24 -0.121 -6.435 1.739 1.00 0.00 C ATOM 329 O GLY A 24 0.071 -7.551 1.267 1.00 0.00 O ATOM 0 H GLY A 24 -0.010 -4.381 4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.873 -6.822 3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.824 -6.416 3.752 1.00 0.00 H new ATOM 333 N ASN A 25 -0.506 -5.397 1.019 1.00 0.00 N ATOM 334 CA ASN A 25 -0.737 -5.505 -0.415 1.00 0.00 C ATOM 335 C ASN A 25 -0.794 -4.122 -1.061 1.00 0.00 C ATOM 336 O ASN A 25 -1.262 -3.162 -0.451 1.00 0.00 O ATOM 337 CB ASN A 25 -2.038 -6.267 -0.697 1.00 0.00 C ATOM 338 CG ASN A 25 -1.962 -7.725 -0.298 1.00 0.00 C ATOM 339 OD1 ASN A 25 -0.993 -8.419 -0.605 1.00 0.00 O ATOM 340 ND2 ASN A 25 -2.996 -8.197 0.386 1.00 0.00 N ATOM 0 H ASN A 25 -0.666 -4.466 1.403 1.00 0.00 H new ATOM 0 HA ASN A 25 0.096 -6.058 -0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.857 -5.790 -0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.271 -6.197 -1.759 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.010 -9.174 0.680 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.777 -7.583 0.618 1.00 0.00 H new ATOM 347 N ALA A 26 -0.318 -4.027 -2.300 1.00 0.00 N ATOM 348 CA ALA A 26 -0.325 -2.762 -3.030 1.00 0.00 C ATOM 349 C ALA A 26 -1.705 -2.121 -2.966 1.00 0.00 C ATOM 350 O ALA A 26 -1.847 -0.901 -3.055 1.00 0.00 O ATOM 351 CB ALA A 26 0.096 -2.981 -4.474 1.00 0.00 C ATOM 0 H ALA A 26 0.077 -4.811 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 26 0.391 -2.086 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.086 -2.029 -5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.102 -3.400 -4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.597 -3.671 -4.954 1.00 0.00 H new ATOM 357 N CYS A 27 -2.713 -2.961 -2.772 1.00 0.00 N ATOM 358 CA CYS A 27 -4.090 -2.506 -2.650 1.00 0.00 C ATOM 359 C CYS A 27 -4.280 -1.949 -1.261 1.00 0.00 C ATOM 360 O CYS A 27 -4.718 -0.814 -1.085 1.00 0.00 O ATOM 361 CB CYS A 27 -5.068 -3.647 -2.904 1.00 0.00 C ATOM 362 SG CYS A 27 -5.874 -3.575 -4.537 1.00 0.00 S ATOM 0 H CYS A 27 -2.600 -3.972 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.289 -1.736 -3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.538 -4.595 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.835 -3.635 -2.130 1.00 0.00 H new ATOM 367 N MET A 28 -3.875 -2.735 -0.268 1.00 0.00 N ATOM 368 CA MET A 28 -3.933 -2.280 1.104 1.00 0.00 C ATOM 369 C MET A 28 -3.366 -0.879 1.112 1.00 0.00 C ATOM 370 O MET A 28 -3.896 0.038 1.737 1.00 0.00 O ATOM 371 CB MET A 28 -3.105 -3.201 1.986 1.00 0.00 C ATOM 372 CG MET A 28 -3.665 -4.609 2.067 1.00 0.00 C ATOM 373 SD MET A 28 -4.369 -4.989 3.684 1.00 0.00 S ATOM 374 CE MET A 28 -2.938 -5.648 4.535 1.00 0.00 C ATOM 0 H MET A 28 -3.508 -3.679 -0.392 1.00 0.00 H new ATOM 0 HA MET A 28 -4.952 -2.287 1.490 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.086 -3.243 1.601 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.050 -2.780 2.990 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.432 -4.734 1.303 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.873 -5.324 1.844 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.121 -5.646 5.610 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.754 -6.669 4.200 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.067 -5.031 4.314 1.00 0.00 H new ATOM 384 N LEU A 29 -2.305 -0.734 0.327 1.00 0.00 N ATOM 385 CA LEU A 29 -1.654 0.537 0.124 1.00 0.00 C ATOM 386 C LEU A 29 -2.666 1.565 -0.298 1.00 0.00 C ATOM 387 O LEU A 29 -2.823 2.608 0.328 1.00 0.00 O ATOM 388 CB LEU A 29 -0.612 0.401 -0.967 1.00 0.00 C ATOM 389 CG LEU A 29 0.788 0.824 -0.562 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.600 1.182 -1.789 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.725 2.013 0.385 1.00 0.00 C ATOM 0 H LEU A 29 -1.876 -1.505 -0.186 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.181 0.848 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.582 -0.638 -1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.923 0.997 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 29 1.270 -0.009 -0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.603 1.484 -1.486 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.665 0.316 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.117 2.004 -2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.736 2.307 0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.230 2.848 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.164 1.738 1.278 1.00 0.00 H new ATOM 403 N LEU A 30 -3.361 1.248 -1.368 1.00 0.00 N ATOM 404 CA LEU A 30 -4.384 2.129 -1.872 1.00 0.00 C ATOM 405 C LEU A 30 -5.275 2.544 -0.711 1.00 0.00 C ATOM 406 O LEU A 30 -5.769 3.673 -0.656 1.00 0.00 O ATOM 407 CB LEU A 30 -5.189 1.425 -2.964 1.00 0.00 C ATOM 408 CG LEU A 30 -4.616 1.567 -4.374 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.358 0.664 -5.345 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.681 3.016 -4.836 1.00 0.00 C ATOM 0 H LEU A 30 -3.235 0.389 -1.903 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.936 3.018 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.257 0.365 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.205 1.819 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.570 1.261 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.936 0.779 -6.343 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.258 -0.373 -5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.413 0.938 -5.363 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.268 3.096 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.719 3.350 -4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.103 3.641 -4.156 1.00 0.00 H new ATOM 422 N CYS A 31 -5.435 1.631 0.247 1.00 0.00 N ATOM 423 CA CYS A 31 -6.225 1.917 1.433 1.00 0.00 C ATOM 424 C CYS A 31 -5.419 2.818 2.361 1.00 0.00 C ATOM 425 O CYS A 31 -5.967 3.664 3.069 1.00 0.00 O ATOM 426 CB CYS A 31 -6.608 0.621 2.148 1.00 0.00 C ATOM 427 SG CYS A 31 -8.390 0.254 2.129 1.00 0.00 S ATOM 0 H CYS A 31 -5.029 0.695 0.221 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.145 2.424 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.073 -0.208 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.272 0.678 3.183 1.00 0.00 H new ATOM 432 N ALA A 32 -4.102 2.636 2.320 1.00 0.00 N ATOM 433 CA ALA A 32 -3.181 3.428 3.116 1.00 0.00 C ATOM 434 C ALA A 32 -3.197 4.871 2.644 1.00 0.00 C ATOM 435 O ALA A 32 -3.517 5.779 3.401 1.00 0.00 O ATOM 436 CB ALA A 32 -1.774 2.856 3.029 1.00 0.00 C ATOM 0 H ALA A 32 -3.648 1.936 1.734 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.500 3.395 4.158 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.097 3.462 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.774 1.832 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.442 2.864 1.991 1.00 0.00 H new ATOM 442 N SER A 33 -2.865 5.072 1.377 1.00 0.00 N ATOM 443 CA SER A 33 -2.859 6.408 0.798 1.00 0.00 C ATOM 444 C SER A 33 -4.193 7.103 1.050 1.00 0.00 C ATOM 445 O SER A 33 -4.262 8.330 1.128 1.00 0.00 O ATOM 446 CB SER A 33 -2.590 6.332 -0.705 1.00 0.00 C ATOM 447 OG SER A 33 -1.259 6.712 -1.008 1.00 0.00 O ATOM 0 H SER A 33 -2.597 4.329 0.731 1.00 0.00 H new ATOM 0 HA SER A 33 -2.066 6.985 1.272 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.770 5.317 -1.058 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.286 6.982 -1.235 1.00 0.00 H new ATOM 0 HG SER A 33 -0.901 6.123 -1.705 1.00 0.00 H new ATOM 453 N ALA A 34 -5.253 6.306 1.163 1.00 0.00 N ATOM 454 CA ALA A 34 -6.593 6.839 1.388 1.00 0.00 C ATOM 455 C ALA A 34 -6.767 7.430 2.788 1.00 0.00 C ATOM 456 O ALA A 34 -7.455 8.436 2.957 1.00 0.00 O ATOM 457 CB ALA A 34 -7.631 5.753 1.147 1.00 0.00 C ATOM 0 H ALA A 34 -5.209 5.289 1.102 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.737 7.654 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.628 6.159 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.554 5.398 0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.455 4.923 1.832 1.00 0.00 H new ATOM 463 N ARG A 35 -6.164 6.799 3.794 1.00 0.00 N ATOM 464 CA ARG A 35 -6.293 7.278 5.171 1.00 0.00 C ATOM 465 C ARG A 35 -4.959 7.271 5.915 1.00 0.00 C ATOM 466 O ARG A 35 -4.913 6.987 7.112 1.00 0.00 O ATOM 467 CB ARG A 35 -7.307 6.418 5.928 1.00 0.00 C ATOM 468 CG ARG A 35 -7.158 4.927 5.663 1.00 0.00 C ATOM 469 CD ARG A 35 -6.247 4.266 6.684 1.00 0.00 C ATOM 470 NE ARG A 35 -6.560 4.679 8.049 1.00 0.00 N ATOM 471 CZ ARG A 35 -7.525 4.131 8.779 1.00 0.00 C ATOM 472 NH1 ARG A 35 -8.272 3.160 8.273 1.00 0.00 N ATOM 473 NH2 ARG A 35 -7.744 4.553 10.017 1.00 0.00 N ATOM 0 H ARG A 35 -5.588 5.965 3.685 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.638 8.311 5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.200 6.601 6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.314 6.729 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.139 4.452 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.756 4.773 4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.339 3.183 6.603 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.210 4.516 6.459 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.008 5.429 8.465 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.106 2.832 7.321 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.012 2.741 8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.171 5.300 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.485 4.131 10.576 1.00 0.00 H new ATOM 487 N SER A 36 -3.875 7.572 5.208 1.00 0.00 N ATOM 488 CA SER A 36 -2.552 7.587 5.818 1.00 0.00 C ATOM 489 C SER A 36 -2.201 8.973 6.363 1.00 0.00 C ATOM 490 O SER A 36 -2.566 9.317 7.487 1.00 0.00 O ATOM 491 CB SER A 36 -1.509 7.129 4.797 1.00 0.00 C ATOM 492 OG SER A 36 -0.208 7.123 5.358 1.00 0.00 O ATOM 0 H SER A 36 -3.887 7.808 4.216 1.00 0.00 H new ATOM 0 HA SER A 36 -2.556 6.898 6.662 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.759 6.129 4.442 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.531 7.790 3.930 1.00 0.00 H new ATOM 0 HG SER A 36 0.088 8.045 5.507 1.00 0.00 H new ATOM 498 N ASP A 37 -1.490 9.763 5.562 1.00 0.00 N ATOM 499 CA ASP A 37 -1.087 11.106 5.960 1.00 0.00 C ATOM 500 C ASP A 37 -0.295 11.768 4.841 1.00 0.00 C ATOM 501 O ASP A 37 -0.399 12.973 4.615 1.00 0.00 O ATOM 502 CB ASP A 37 -0.248 11.059 7.240 1.00 0.00 C ATOM 503 CG ASP A 37 1.094 10.385 7.029 1.00 0.00 C ATOM 504 OD1 ASP A 37 1.129 9.324 6.371 1.00 0.00 O ATOM 505 OD2 ASP A 37 2.110 10.920 7.522 1.00 0.00 O ATOM 0 H ASP A 37 -1.180 9.493 4.629 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.985 11.693 6.155 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.088 12.074 7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.801 10.527 8.014 1.00 0.00 H new ATOM 510 N THR A 38 0.491 10.961 4.135 1.00 0.00 N ATOM 511 CA THR A 38 1.300 11.449 3.026 1.00 0.00 C ATOM 512 C THR A 38 1.214 10.486 1.848 1.00 0.00 C ATOM 513 O THR A 38 1.155 9.270 2.032 1.00 0.00 O ATOM 514 CB THR A 38 2.756 11.625 3.458 1.00 0.00 C ATOM 515 OG1 THR A 38 2.865 12.645 4.435 1.00 0.00 O ATOM 516 CG2 THR A 38 3.679 11.984 2.314 1.00 0.00 C ATOM 0 H THR A 38 0.584 9.961 4.314 1.00 0.00 H new ATOM 0 HA THR A 38 0.912 12.420 2.717 1.00 0.00 H new ATOM 0 HB THR A 38 3.061 10.658 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.803 12.744 4.702 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.697 12.094 2.688 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.652 11.194 1.563 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.354 12.922 1.865 1.00 0.00 H new ATOM 524 N PRO A 39 1.195 11.021 0.620 1.00 0.00 N ATOM 525 CA PRO A 39 1.104 10.213 -0.599 1.00 0.00 C ATOM 526 C PRO A 39 2.176 9.128 -0.675 1.00 0.00 C ATOM 527 O PRO A 39 3.277 9.364 -1.171 1.00 0.00 O ATOM 528 CB PRO A 39 1.291 11.234 -1.733 1.00 0.00 C ATOM 529 CG PRO A 39 1.804 12.473 -1.075 1.00 0.00 C ATOM 530 CD PRO A 39 1.254 12.456 0.320 1.00 0.00 C ATOM 0 HA PRO A 39 0.158 9.674 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.995 10.866 -2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.350 11.425 -2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.894 12.487 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.479 13.364 -1.612 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.899 12.990 1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.271 12.923 0.374 1.00 0.00 H new ATOM 538 N ILE A 40 1.838 7.933 -0.195 1.00 0.00 N ATOM 539 CA ILE A 40 2.754 6.809 -0.222 1.00 0.00 C ATOM 540 C ILE A 40 2.786 6.205 -1.617 1.00 0.00 C ATOM 541 O ILE A 40 1.786 6.236 -2.334 1.00 0.00 O ATOM 542 CB ILE A 40 2.337 5.729 0.792 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.032 5.061 0.345 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.186 6.343 2.178 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.185 4.539 1.487 1.00 0.00 C ATOM 0 H ILE A 40 0.929 7.724 0.218 1.00 0.00 H new ATOM 0 HA ILE A 40 3.745 7.173 0.048 1.00 0.00 H new ATOM 0 HB ILE A 40 3.113 4.965 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.447 5.779 -0.230 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.270 4.235 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.891 5.570 2.888 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.136 6.778 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.423 7.121 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.720 4.081 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.750 3.796 2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.085 5.364 2.146 1.00 0.00 H new ATOM 557 N GLU A 41 3.930 5.665 -2.007 1.00 0.00 N ATOM 558 CA GLU A 41 4.058 5.072 -3.333 1.00 0.00 C ATOM 559 C GLU A 41 5.108 3.976 -3.343 1.00 0.00 C ATOM 560 O GLU A 41 6.288 4.221 -3.102 1.00 0.00 O ATOM 561 CB GLU A 41 4.413 6.142 -4.355 1.00 0.00 C ATOM 562 CG GLU A 41 5.514 7.044 -3.866 1.00 0.00 C ATOM 563 CD GLU A 41 5.767 8.226 -4.783 1.00 0.00 C ATOM 564 OE1 GLU A 41 5.447 8.124 -5.985 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.286 9.253 -4.297 1.00 0.00 O ATOM 0 H GLU A 41 4.774 5.624 -1.435 1.00 0.00 H new ATOM 0 HA GLU A 41 3.099 4.628 -3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.721 5.666 -5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.528 6.738 -4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.260 7.411 -2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.432 6.465 -3.767 1.00 0.00 H new ATOM 572 N LEU A 42 4.643 2.773 -3.622 1.00 0.00 N ATOM 573 CA LEU A 42 5.481 1.577 -3.673 1.00 0.00 C ATOM 574 C LEU A 42 6.948 1.896 -3.895 1.00 0.00 C ATOM 575 O LEU A 42 7.304 2.829 -4.615 1.00 0.00 O ATOM 576 CB LEU A 42 5.009 0.643 -4.777 1.00 0.00 C ATOM 577 CG LEU A 42 4.433 -0.688 -4.298 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.475 -1.465 -3.515 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.192 -0.448 -3.455 1.00 0.00 C ATOM 0 H LEU A 42 3.660 2.590 -3.823 1.00 0.00 H new ATOM 0 HA LEU A 42 5.385 1.095 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.251 1.158 -5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.848 0.440 -5.443 1.00 0.00 H new ATOM 0 HG LEU A 42 4.150 -1.282 -5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.049 -2.411 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.338 -1.661 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.789 -0.882 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.790 -1.404 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.452 0.161 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.442 0.072 -4.051 1.00 0.00 H new ATOM 591 N VAL A 43 7.792 1.088 -3.277 1.00 0.00 N ATOM 592 CA VAL A 43 9.230 1.235 -3.387 1.00 0.00 C ATOM 593 C VAL A 43 9.892 -0.126 -3.588 1.00 0.00 C ATOM 594 O VAL A 43 10.793 -0.274 -4.412 1.00 0.00 O ATOM 595 CB VAL A 43 9.811 1.905 -2.136 1.00 0.00 C ATOM 596 CG1 VAL A 43 9.875 3.413 -2.316 1.00 0.00 C ATOM 597 CG2 VAL A 43 8.996 1.537 -0.906 1.00 0.00 C ATOM 0 H VAL A 43 7.498 0.311 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 43 9.434 1.867 -4.251 1.00 0.00 H new ATOM 0 HB VAL A 43 10.828 1.540 -1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.290 3.869 -1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 43 10.509 3.651 -3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.872 3.802 -2.490 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.423 2.022 -0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.966 1.869 -1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 43 9.013 0.456 -0.768 1.00 0.00 H new ATOM 607 N HIS A 44 9.418 -1.119 -2.840 1.00 0.00 N ATOM 608 CA HIS A 44 9.937 -2.474 -2.942 1.00 0.00 C ATOM 609 C HIS A 44 8.853 -3.480 -2.586 1.00 0.00 C ATOM 610 O HIS A 44 8.240 -3.394 -1.525 1.00 0.00 O ATOM 611 CB HIS A 44 11.155 -2.678 -2.039 1.00 0.00 C ATOM 612 CG HIS A 44 11.518 -1.475 -1.234 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.281 -0.440 -1.728 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.221 -1.145 0.042 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.438 0.474 -0.790 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.805 0.073 0.294 1.00 0.00 N ATOM 0 H HIS A 44 8.671 -1.006 -2.154 1.00 0.00 H new ATOM 0 HA HIS A 44 10.252 -2.632 -3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.959 -3.510 -1.363 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.008 -2.962 -2.655 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.634 -1.730 0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.992 1.395 -0.893 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.756 0.583 1.176 1.00 0.00 H new ATOM 625 N LYS A 45 8.619 -4.422 -3.489 1.00 0.00 N ATOM 626 CA LYS A 45 7.600 -5.449 -3.288 1.00 0.00 C ATOM 627 C LYS A 45 8.021 -6.441 -2.207 1.00 0.00 C ATOM 628 O LYS A 45 8.243 -7.619 -2.485 1.00 0.00 O ATOM 629 CB LYS A 45 7.335 -6.194 -4.598 1.00 0.00 C ATOM 630 CG LYS A 45 6.008 -5.831 -5.247 1.00 0.00 C ATOM 631 CD LYS A 45 6.015 -6.134 -6.738 1.00 0.00 C ATOM 632 CE LYS A 45 6.422 -7.572 -7.014 1.00 0.00 C ATOM 633 NZ LYS A 45 6.942 -7.746 -8.398 1.00 0.00 N ATOM 0 H LYS A 45 9.122 -4.498 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 45 6.686 -4.953 -2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.143 -5.980 -5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.355 -7.267 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.203 -6.386 -4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.803 -4.772 -5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.024 -5.950 -7.152 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.703 -5.457 -7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.186 -7.877 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.564 -8.227 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.209 -8.740 -8.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.205 -7.479 -9.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.776 -7.140 -8.534 1.00 0.00 H new ATOM 647 N GLY A 46 8.127 -5.959 -0.972 1.00 0.00 N ATOM 648 CA GLY A 46 8.515 -6.809 0.127 1.00 0.00 C ATOM 649 C GLY A 46 8.623 -6.028 1.414 1.00 0.00 C ATOM 650 O GLY A 46 8.071 -4.933 1.530 1.00 0.00 O ATOM 0 H GLY A 46 7.949 -4.988 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.785 -7.610 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.472 -7.281 -0.096 1.00 0.00 H new ATOM 654 N ARG A 47 9.334 -6.579 2.383 1.00 0.00 N ATOM 655 CA ARG A 47 9.506 -5.909 3.661 1.00 0.00 C ATOM 656 C ARG A 47 10.740 -5.026 3.646 1.00 0.00 C ATOM 657 O ARG A 47 11.609 -5.132 4.510 1.00 0.00 O ATOM 658 CB ARG A 47 9.595 -6.936 4.787 1.00 0.00 C ATOM 659 CG ARG A 47 8.660 -8.115 4.589 1.00 0.00 C ATOM 660 CD ARG A 47 9.360 -9.434 4.872 1.00 0.00 C ATOM 661 NE ARG A 47 9.794 -9.537 6.262 1.00 0.00 N ATOM 662 CZ ARG A 47 10.485 -10.566 6.741 1.00 0.00 C ATOM 663 NH1 ARG A 47 10.806 -11.577 5.945 1.00 0.00 N ATOM 664 NH2 ARG A 47 10.854 -10.587 8.014 1.00 0.00 N ATOM 0 H ARG A 47 9.799 -7.484 2.310 1.00 0.00 H new ATOM 0 HA ARG A 47 8.638 -5.273 3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.620 -7.300 4.859 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.362 -6.450 5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.797 -8.011 5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.283 -8.114 3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.686 -10.259 4.641 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.224 -9.534 4.214 1.00 0.00 H new ATOM 0 HE ARG A 47 9.554 -8.778 6.900 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.522 -11.565 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.336 -12.367 6.313 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.608 -9.812 8.629 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.384 -11.378 8.378 1.00 0.00 H new ATOM 678 N CYS A 48 10.797 -4.141 2.661 1.00 0.00 N ATOM 679 CA CYS A 48 11.912 -3.216 2.530 1.00 0.00 C ATOM 680 C CYS A 48 13.247 -3.930 2.720 1.00 0.00 C ATOM 681 O CYS A 48 13.731 -4.545 1.747 1.00 0.00 O ATOM 682 CB CYS A 48 11.759 -2.102 3.557 1.00 0.00 C ATOM 683 SG CYS A 48 10.740 -0.701 2.996 1.00 0.00 S ATOM 684 OXT CYS A 48 13.797 -3.867 3.839 1.00 0.00 O ATOM 0 H CYS A 48 10.082 -4.045 1.940 1.00 0.00 H new ATOM 0 HA CYS A 48 11.903 -2.795 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.318 -2.517 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.749 -1.732 3.825 1.00 0.00 H new TER 689 CYS A 48