USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 15 CYS SG : rot -120:sc= -1.74! USER MOD Set 1.2: A 34 SER OG : rot -151:sc= 1.38 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 159:sc= -0.0883 (180deg=-0.503) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.0771 X(o=-0.077,f=-0.017) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 96:sc= 0.358 USER MOD Single : A 14 HIS : no HD1:sc= -0.917! C(o=-0.92!,f=-6.7!) USER MOD Single : A 17 SER OG : rot 16:sc= 1.01 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -19.615 -7.676 6.059 1.00 0.00 N ATOM 2 CA GLY A -1 -18.214 -7.193 5.993 1.00 0.00 C ATOM 3 C GLY A -1 -17.826 -6.760 4.595 1.00 0.00 C ATOM 4 O GLY A -1 -17.418 -7.584 3.772 1.00 0.00 O ATOM 0 H1 GLY A -1 -19.838 -7.962 7.034 1.00 0.00 H new ATOM 0 H2 GLY A -1 -20.259 -6.914 5.766 1.00 0.00 H new ATOM 0 H3 GLY A -1 -19.731 -8.491 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -18.087 -6.356 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -17.542 -7.984 6.327 1.00 0.00 H new ATOM 10 N SER A 0 -17.965 -5.473 4.320 1.00 0.00 N ATOM 11 CA SER A 0 -17.627 -4.928 3.017 1.00 0.00 C ATOM 12 C SER A 0 -16.446 -3.969 3.124 1.00 0.00 C ATOM 13 O SER A 0 -16.303 -3.253 4.118 1.00 0.00 O ATOM 14 CB SER A 0 -18.837 -4.204 2.429 1.00 0.00 C ATOM 15 OG SER A 0 -19.953 -5.073 2.327 1.00 0.00 O ATOM 0 H SER A 0 -18.312 -4.784 4.987 1.00 0.00 H new ATOM 0 HA SER A 0 -17.344 -5.750 2.359 1.00 0.00 H new ATOM 0 HB2 SER A 0 -19.093 -3.350 3.056 1.00 0.00 H new ATOM 0 HB3 SER A 0 -18.586 -3.812 1.443 1.00 0.00 H new ATOM 0 HG SER A 0 -20.714 -4.585 1.950 1.00 0.00 H new ATOM 21 N MET A 1 -15.604 -3.951 2.095 1.00 0.00 N ATOM 22 CA MET A 1 -14.443 -3.069 2.066 1.00 0.00 C ATOM 23 C MET A 1 -14.869 -1.643 1.735 1.00 0.00 C ATOM 24 O MET A 1 -14.548 -1.114 0.670 1.00 0.00 O ATOM 25 CB MET A 1 -13.400 -3.554 1.048 1.00 0.00 C ATOM 26 CG MET A 1 -12.769 -4.899 1.388 1.00 0.00 C ATOM 27 SD MET A 1 -13.875 -6.299 1.113 1.00 0.00 S ATOM 28 CE MET A 1 -14.006 -6.290 -0.675 1.00 0.00 C ATOM 0 H MET A 1 -15.705 -4.539 1.268 1.00 0.00 H new ATOM 0 HA MET A 1 -13.987 -3.086 3.056 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.872 -3.625 0.068 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.611 -2.806 0.969 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.870 -5.032 0.787 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.456 -4.892 2.432 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.327 -7.272 -1.021 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.735 -5.541 -0.983 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.035 -6.052 -1.110 1.00 0.00 H new ATOM 38 N ALA A 2 -15.609 -1.040 2.653 1.00 0.00 N ATOM 39 CA ALA A 2 -16.090 0.326 2.498 1.00 0.00 C ATOM 40 C ALA A 2 -16.535 0.871 3.846 1.00 0.00 C ATOM 41 O ALA A 2 -16.311 2.038 4.166 1.00 0.00 O ATOM 42 CB ALA A 2 -17.237 0.382 1.499 1.00 0.00 C ATOM 0 H ALA A 2 -15.893 -1.483 3.527 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.277 0.943 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.582 1.411 1.398 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.894 0.017 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.058 -0.242 1.852 1.00 0.00 H new ATOM 48 N GLU A 3 -17.169 0.009 4.634 1.00 0.00 N ATOM 49 CA GLU A 3 -17.615 0.372 5.973 1.00 0.00 C ATOM 50 C GLU A 3 -16.421 0.524 6.911 1.00 0.00 C ATOM 51 O GLU A 3 -16.421 1.365 7.807 1.00 0.00 O ATOM 52 CB GLU A 3 -18.585 -0.688 6.505 1.00 0.00 C ATOM 53 CG GLU A 3 -17.989 -2.082 6.571 1.00 0.00 C ATOM 54 CD GLU A 3 -18.987 -3.130 7.006 1.00 0.00 C ATOM 55 OE1 GLU A 3 -19.405 -3.113 8.183 1.00 0.00 O ATOM 56 OE2 GLU A 3 -19.368 -3.976 6.172 1.00 0.00 O ATOM 0 H GLU A 3 -17.386 -0.951 4.366 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.133 1.330 5.924 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.917 -0.397 7.502 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.470 -0.710 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.594 -2.349 5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.148 -2.079 7.264 1.00 0.00 H new ATOM 63 N ALA A 4 -15.402 -0.294 6.689 1.00 0.00 N ATOM 64 CA ALA A 4 -14.182 -0.236 7.475 1.00 0.00 C ATOM 65 C ALA A 4 -12.969 -0.274 6.558 1.00 0.00 C ATOM 66 O ALA A 4 -12.336 -1.320 6.396 1.00 0.00 O ATOM 67 CB ALA A 4 -14.138 -1.381 8.475 1.00 0.00 C ATOM 0 H ALA A 4 -15.399 -1.011 5.964 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.166 0.701 8.032 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.217 -1.322 9.055 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -14.995 -1.312 9.145 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -14.171 -2.331 7.942 1.00 0.00 H new ATOM 73 N SER A 5 -12.680 0.875 5.950 1.00 0.00 N ATOM 74 CA SER A 5 -11.576 1.029 5.003 1.00 0.00 C ATOM 75 C SER A 5 -11.883 0.307 3.688 1.00 0.00 C ATOM 76 O SER A 5 -12.254 -0.868 3.679 1.00 0.00 O ATOM 77 CB SER A 5 -10.255 0.523 5.605 1.00 0.00 C ATOM 78 OG SER A 5 -9.145 0.857 4.786 1.00 0.00 O ATOM 0 H SER A 5 -13.210 1.733 6.102 1.00 0.00 H new ATOM 0 HA SER A 5 -11.463 2.092 4.791 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.118 0.953 6.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.303 -0.559 5.731 1.00 0.00 H new ATOM 0 HG SER A 5 -8.322 0.522 5.199 1.00 0.00 H new ATOM 84 N PRO A 6 -11.736 1.006 2.551 1.00 0.00 N ATOM 85 CA PRO A 6 -11.982 0.430 1.228 1.00 0.00 C ATOM 86 C PRO A 6 -10.831 -0.458 0.753 1.00 0.00 C ATOM 87 O PRO A 6 -10.532 -0.518 -0.444 1.00 0.00 O ATOM 88 CB PRO A 6 -12.120 1.661 0.333 1.00 0.00 C ATOM 89 CG PRO A 6 -11.274 2.698 0.987 1.00 0.00 C ATOM 90 CD PRO A 6 -11.326 2.417 2.467 1.00 0.00 C ATOM 0 HA PRO A 6 -12.856 -0.221 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.780 1.454 -0.681 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.158 1.984 0.261 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.249 2.652 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.647 3.699 0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.356 2.579 2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.038 3.070 2.972 1.00 0.00 H new ATOM 98 N HIS A 7 -10.211 -1.150 1.710 1.00 0.00 N ATOM 99 CA HIS A 7 -9.054 -2.013 1.470 1.00 0.00 C ATOM 100 C HIS A 7 -7.819 -1.201 1.090 1.00 0.00 C ATOM 101 O HIS A 7 -7.832 -0.413 0.144 1.00 0.00 O ATOM 102 CB HIS A 7 -9.355 -3.086 0.420 1.00 0.00 C ATOM 103 CG HIS A 7 -8.166 -3.901 -0.008 1.00 0.00 C ATOM 104 ND1 HIS A 7 -7.745 -5.034 0.658 1.00 0.00 N ATOM 105 CD2 HIS A 7 -7.316 -3.746 -1.051 1.00 0.00 C ATOM 106 CE1 HIS A 7 -6.692 -5.537 0.042 1.00 0.00 C ATOM 107 NE2 HIS A 7 -6.413 -4.775 -0.996 1.00 0.00 N ATOM 0 H HIS A 7 -10.503 -1.126 2.687 1.00 0.00 H new ATOM 0 HA HIS A 7 -8.837 -2.525 2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -10.115 -3.759 0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.783 -2.604 -0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.345 -2.958 -1.789 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.151 -6.423 0.338 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.648 -4.927 -1.653 1.00 0.00 H new ATOM 116 N PRO A 8 -6.726 -1.414 1.828 1.00 0.00 N ATOM 117 CA PRO A 8 -5.466 -0.703 1.619 1.00 0.00 C ATOM 118 C PRO A 8 -4.815 -1.080 0.296 1.00 0.00 C ATOM 119 O PRO A 8 -4.739 -2.258 -0.056 1.00 0.00 O ATOM 120 CB PRO A 8 -4.581 -1.159 2.789 1.00 0.00 C ATOM 121 CG PRO A 8 -5.495 -1.853 3.741 1.00 0.00 C ATOM 122 CD PRO A 8 -6.627 -2.389 2.915 1.00 0.00 C ATOM 0 HA PRO A 8 -5.615 0.376 1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.792 -1.828 2.445 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.093 -0.309 3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.977 -2.658 4.262 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.860 -1.164 4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.416 -3.391 2.541 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.552 -2.451 3.488 1.00 0.00 H new ATOM 130 N GLY A 9 -4.348 -0.078 -0.427 1.00 0.00 N ATOM 131 CA GLY A 9 -3.704 -0.317 -1.699 1.00 0.00 C ATOM 132 C GLY A 9 -2.755 0.801 -2.041 1.00 0.00 C ATOM 133 O GLY A 9 -1.657 0.573 -2.544 1.00 0.00 O ATOM 0 H GLY A 9 -4.404 0.903 -0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.161 -1.262 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.458 -0.411 -2.481 1.00 0.00 H new ATOM 137 N ARG A 10 -3.188 2.016 -1.758 1.00 0.00 N ATOM 138 CA ARG A 10 -2.356 3.185 -1.941 1.00 0.00 C ATOM 139 C ARG A 10 -1.413 3.355 -0.754 1.00 0.00 C ATOM 140 O ARG A 10 -1.821 3.756 0.339 1.00 0.00 O ATOM 141 CB ARG A 10 -3.226 4.426 -2.113 1.00 0.00 C ATOM 142 CG ARG A 10 -4.287 4.573 -1.037 1.00 0.00 C ATOM 143 CD ARG A 10 -4.903 5.956 -1.054 1.00 0.00 C ATOM 144 NE ARG A 10 -6.301 5.923 -1.479 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.983 6.992 -1.886 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.398 8.183 -1.925 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.246 6.864 -2.267 1.00 0.00 N ATOM 0 H ARG A 10 -4.121 2.217 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.756 3.052 -2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.589 5.311 -2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.711 4.388 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.065 3.825 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.845 4.382 -0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.836 6.396 -0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.334 6.599 -1.726 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.785 5.025 -1.463 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.423 8.282 -1.643 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.924 8.999 -2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.694 5.948 -2.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.770 7.682 -2.579 1.00 0.00 H new ATOM 161 N TYR A 11 -0.161 3.020 -0.964 1.00 0.00 N ATOM 162 CA TYR A 11 0.845 3.159 0.069 1.00 0.00 C ATOM 163 C TYR A 11 1.963 4.056 -0.401 1.00 0.00 C ATOM 164 O TYR A 11 2.065 4.363 -1.582 1.00 0.00 O ATOM 165 CB TYR A 11 1.421 1.802 0.458 1.00 0.00 C ATOM 166 CG TYR A 11 0.621 1.070 1.508 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.630 0.544 1.224 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.136 0.887 2.783 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.344 -0.144 2.185 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.432 0.205 3.748 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.809 -0.311 3.445 1.00 0.00 C ATOM 172 OH TYR A 11 -1.517 -0.996 4.404 1.00 0.00 O ATOM 0 H TYR A 11 0.189 2.647 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 11 0.364 3.602 0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.487 1.178 -0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.438 1.943 0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.052 0.674 0.238 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.110 1.288 3.023 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.317 -0.550 1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.849 0.075 4.736 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.224 -1.931 4.421 1.00 0.00 H new ATOM 182 N PHE A 12 2.790 4.479 0.526 1.00 0.00 N ATOM 183 CA PHE A 12 3.954 5.265 0.191 1.00 0.00 C ATOM 184 C PHE A 12 5.190 4.643 0.820 1.00 0.00 C ATOM 185 O PHE A 12 5.361 4.671 2.036 1.00 0.00 O ATOM 186 CB PHE A 12 3.772 6.702 0.665 1.00 0.00 C ATOM 187 CG PHE A 12 4.664 7.668 -0.045 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.254 8.232 -1.235 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.904 7.998 0.466 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.067 9.120 -1.909 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.727 8.887 -0.203 1.00 0.00 C ATOM 192 CZ PHE A 12 6.306 9.448 -1.393 1.00 0.00 C ATOM 0 H PHE A 12 2.678 4.291 1.522 1.00 0.00 H new ATOM 0 HA PHE A 12 4.081 5.277 -0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.734 6.999 0.517 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.969 6.753 1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.287 7.976 -1.643 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.234 7.559 1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.735 9.558 -2.839 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.695 9.141 0.204 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.944 10.142 -1.919 1.00 0.00 H new ATOM 202 N CYS A 13 6.036 4.067 -0.013 1.00 0.00 N ATOM 203 CA CYS A 13 7.228 3.391 0.464 1.00 0.00 C ATOM 204 C CYS A 13 8.281 4.402 0.886 1.00 0.00 C ATOM 205 O CYS A 13 8.588 5.329 0.147 1.00 0.00 O ATOM 206 CB CYS A 13 7.784 2.465 -0.622 1.00 0.00 C ATOM 207 SG CYS A 13 9.403 1.758 -0.229 1.00 0.00 S ATOM 0 H CYS A 13 5.919 4.054 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 13 6.960 2.789 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.076 1.654 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.859 3.022 -1.556 1.00 0.00 H new ATOM 212 N HIS A 14 8.834 4.209 2.074 1.00 0.00 N ATOM 213 CA HIS A 14 9.878 5.088 2.586 1.00 0.00 C ATOM 214 C HIS A 14 11.236 4.701 2.021 1.00 0.00 C ATOM 215 O HIS A 14 12.187 5.474 2.074 1.00 0.00 O ATOM 216 CB HIS A 14 9.911 5.053 4.114 1.00 0.00 C ATOM 217 CG HIS A 14 8.983 6.041 4.746 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.413 7.054 5.573 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.640 6.176 4.656 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.377 7.770 5.964 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.289 7.260 5.421 1.00 0.00 N ATOM 0 H HIS A 14 8.577 3.449 2.704 1.00 0.00 H new ATOM 0 HA HIS A 14 9.649 6.105 2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.650 4.051 4.454 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.928 5.250 4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 14 6.969 5.548 4.088 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.413 8.629 6.618 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.341 7.614 5.549 1.00 0.00 H new ATOM 230 N CYS A 15 11.311 3.502 1.470 1.00 0.00 N ATOM 231 CA CYS A 15 12.542 3.013 0.873 1.00 0.00 C ATOM 232 C CYS A 15 12.673 3.497 -0.572 1.00 0.00 C ATOM 233 O CYS A 15 13.775 3.763 -1.047 1.00 0.00 O ATOM 234 CB CYS A 15 12.571 1.488 0.944 1.00 0.00 C ATOM 235 SG CYS A 15 12.524 0.846 2.630 1.00 0.00 S ATOM 0 H CYS A 15 10.531 2.847 1.424 1.00 0.00 H new ATOM 0 HA CYS A 15 13.391 3.408 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.722 1.090 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.473 1.126 0.451 1.00 0.00 H new ATOM 0 HG CYS A 15 13.592 0.139 2.855 1.00 0.00 H new ATOM 241 N CYS A 16 11.536 3.629 -1.255 1.00 0.00 N ATOM 242 CA CYS A 16 11.522 4.096 -2.642 1.00 0.00 C ATOM 243 C CYS A 16 11.087 5.560 -2.726 1.00 0.00 C ATOM 244 O CYS A 16 11.262 6.218 -3.749 1.00 0.00 O ATOM 245 CB CYS A 16 10.566 3.254 -3.492 1.00 0.00 C ATOM 246 SG CYS A 16 11.000 1.504 -3.633 1.00 0.00 S ATOM 0 H CYS A 16 10.614 3.420 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 16 12.538 3.996 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.565 3.331 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.522 3.683 -4.493 1.00 0.00 H new ATOM 251 N SER A 17 10.514 6.037 -1.624 1.00 0.00 N ATOM 252 CA SER A 17 9.906 7.370 -1.518 1.00 0.00 C ATOM 253 C SER A 17 8.906 7.632 -2.645 1.00 0.00 C ATOM 254 O SER A 17 8.828 8.738 -3.183 1.00 0.00 O ATOM 255 CB SER A 17 10.965 8.483 -1.432 1.00 0.00 C ATOM 256 OG SER A 17 11.864 8.466 -2.532 1.00 0.00 O ATOM 0 H SER A 17 10.456 5.500 -0.759 1.00 0.00 H new ATOM 0 HA SER A 17 9.349 7.386 -0.581 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.467 9.451 -1.389 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.528 8.373 -0.505 1.00 0.00 H new ATOM 0 HG SER A 17 11.490 7.917 -3.252 1.00 0.00 H new ATOM 262 N VAL A 18 8.126 6.606 -2.975 1.00 0.00 N ATOM 263 CA VAL A 18 7.101 6.708 -4.009 1.00 0.00 C ATOM 264 C VAL A 18 5.821 6.030 -3.555 1.00 0.00 C ATOM 265 O VAL A 18 5.820 5.253 -2.594 1.00 0.00 O ATOM 266 CB VAL A 18 7.536 6.061 -5.346 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.803 6.696 -5.883 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.722 4.563 -5.186 1.00 0.00 C ATOM 0 H VAL A 18 8.186 5.687 -2.537 1.00 0.00 H new ATOM 0 HA VAL A 18 6.941 7.774 -4.173 1.00 0.00 H new ATOM 0 HB VAL A 18 6.740 6.237 -6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.080 6.218 -6.823 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.633 7.759 -6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.609 6.569 -5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.028 4.130 -6.139 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.490 4.370 -4.437 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.782 4.112 -4.867 1.00 0.00 H new ATOM 278 N GLU A 19 4.742 6.327 -4.259 1.00 0.00 N ATOM 279 CA GLU A 19 3.449 5.739 -3.965 1.00 0.00 C ATOM 280 C GLU A 19 3.348 4.370 -4.631 1.00 0.00 C ATOM 281 O GLU A 19 3.595 4.232 -5.830 1.00 0.00 O ATOM 282 CB GLU A 19 2.332 6.670 -4.444 1.00 0.00 C ATOM 283 CG GLU A 19 0.945 6.262 -3.980 1.00 0.00 C ATOM 284 CD GLU A 19 0.066 5.795 -5.120 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.389 6.653 -5.905 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.181 4.576 -5.238 1.00 0.00 O ATOM 0 H GLU A 19 4.738 6.978 -5.044 1.00 0.00 H new ATOM 0 HA GLU A 19 3.341 5.608 -2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.539 7.680 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.344 6.704 -5.533 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.032 5.464 -3.243 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.469 7.106 -3.481 1.00 0.00 H new ATOM 293 N ILE A 20 2.993 3.366 -3.847 1.00 0.00 N ATOM 294 CA ILE A 20 3.026 1.979 -4.293 1.00 0.00 C ATOM 295 C ILE A 20 1.746 1.243 -3.939 1.00 0.00 C ATOM 296 O ILE A 20 0.917 1.732 -3.172 1.00 0.00 O ATOM 297 CB ILE A 20 4.190 1.202 -3.640 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.107 1.326 -2.120 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.534 1.691 -4.152 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.308 0.017 -1.395 1.00 0.00 C ATOM 0 H ILE A 20 2.674 3.486 -2.886 1.00 0.00 H new ATOM 0 HA ILE A 20 3.152 2.020 -5.375 1.00 0.00 H new ATOM 0 HB ILE A 20 4.101 0.151 -3.913 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.858 2.039 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.134 1.736 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.333 1.125 -3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.585 1.550 -5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.649 2.749 -3.918 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.236 0.182 -0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.541 -0.693 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.292 -0.385 -1.635 1.00 0.00 H new ATOM 312 N VAL A 21 1.605 0.068 -4.523 1.00 0.00 N ATOM 313 CA VAL A 21 0.576 -0.878 -4.140 1.00 0.00 C ATOM 314 C VAL A 21 1.248 -2.152 -3.609 1.00 0.00 C ATOM 315 O VAL A 21 1.821 -2.938 -4.368 1.00 0.00 O ATOM 316 CB VAL A 21 -0.369 -1.194 -5.322 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.422 -1.512 -6.581 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.316 -2.332 -4.968 1.00 0.00 C ATOM 0 H VAL A 21 2.205 -0.258 -5.281 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.040 -0.440 -3.355 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.970 -0.307 -5.521 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.266 -1.731 -7.398 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.041 -0.655 -6.848 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.059 -2.378 -6.401 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.971 -2.537 -5.815 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.739 -3.226 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.917 -2.050 -4.104 1.00 0.00 H new ATOM 328 N PRO A 22 1.213 -2.347 -2.285 1.00 0.00 N ATOM 329 CA PRO A 22 1.958 -3.413 -1.609 1.00 0.00 C ATOM 330 C PRO A 22 1.501 -4.810 -1.986 1.00 0.00 C ATOM 331 O PRO A 22 0.381 -5.013 -2.454 1.00 0.00 O ATOM 332 CB PRO A 22 1.663 -3.183 -0.122 1.00 0.00 C ATOM 333 CG PRO A 22 1.137 -1.802 -0.037 1.00 0.00 C ATOM 334 CD PRO A 22 0.433 -1.551 -1.335 1.00 0.00 C ATOM 0 HA PRO A 22 3.012 -3.367 -1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.936 -3.904 0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.564 -3.298 0.480 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.453 -1.695 0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.944 -1.085 0.115 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.609 -1.870 -1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.433 -0.493 -1.597 1.00 0.00 H new ATOM 342 N ARG A 23 2.385 -5.769 -1.775 1.00 0.00 N ATOM 343 CA ARG A 23 2.009 -7.165 -1.843 1.00 0.00 C ATOM 344 C ARG A 23 1.352 -7.520 -0.525 1.00 0.00 C ATOM 345 O ARG A 23 2.031 -7.770 0.464 1.00 0.00 O ATOM 346 CB ARG A 23 3.242 -8.040 -2.079 1.00 0.00 C ATOM 347 CG ARG A 23 3.947 -7.760 -3.397 1.00 0.00 C ATOM 348 CD ARG A 23 5.152 -8.663 -3.582 1.00 0.00 C ATOM 349 NE ARG A 23 5.912 -8.325 -4.784 1.00 0.00 N ATOM 350 CZ ARG A 23 7.134 -8.786 -5.050 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.719 -9.645 -4.222 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.764 -8.397 -6.152 1.00 0.00 N ATOM 0 H ARG A 23 3.367 -5.604 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 23 1.322 -7.337 -2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.946 -7.888 -1.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.943 -9.088 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.250 -7.906 -4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.263 -6.717 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.801 -8.585 -2.709 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.822 -9.700 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 23 5.480 -7.697 -5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.233 -9.953 -3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.654 -9.996 -4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.313 -7.746 -6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.699 -8.749 -6.356 1.00 0.00 H new ATOM 366 N LEU A 24 0.026 -7.541 -0.537 1.00 0.00 N ATOM 367 CA LEU A 24 -0.780 -7.574 0.681 1.00 0.00 C ATOM 368 C LEU A 24 -0.446 -8.744 1.619 1.00 0.00 C ATOM 369 O LEU A 24 -0.339 -8.531 2.824 1.00 0.00 O ATOM 370 CB LEU A 24 -2.265 -7.571 0.323 1.00 0.00 C ATOM 371 CG LEU A 24 -3.083 -6.459 0.984 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.231 -6.707 2.476 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.442 -5.099 0.733 1.00 0.00 C ATOM 0 H LEU A 24 -0.526 -7.536 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.532 -6.672 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.363 -7.481 -0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.694 -8.533 0.603 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.077 -6.462 0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.816 -5.903 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.738 -7.658 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.245 -6.738 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.038 -4.322 1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.434 -5.090 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.394 -4.912 -0.340 1.00 0.00 H new ATOM 385 N PRO A 25 -0.279 -9.987 1.114 1.00 0.00 N ATOM 386 CA PRO A 25 0.073 -11.133 1.966 1.00 0.00 C ATOM 387 C PRO A 25 1.363 -10.918 2.760 1.00 0.00 C ATOM 388 O PRO A 25 1.571 -11.541 3.805 1.00 0.00 O ATOM 389 CB PRO A 25 0.252 -12.275 0.965 1.00 0.00 C ATOM 390 CG PRO A 25 -0.595 -11.889 -0.187 1.00 0.00 C ATOM 391 CD PRO A 25 -0.457 -10.403 -0.291 1.00 0.00 C ATOM 0 HA PRO A 25 -0.690 -11.316 2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.296 -12.386 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.064 -13.228 1.389 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.264 -12.381 -1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.634 -12.178 -0.027 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.396 -10.119 -0.907 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.340 -9.946 -0.739 1.00 0.00 H new ATOM 399 N ASP A 26 2.233 -10.041 2.265 1.00 0.00 N ATOM 400 CA ASP A 26 3.504 -9.766 2.931 1.00 0.00 C ATOM 401 C ASP A 26 3.542 -8.355 3.508 1.00 0.00 C ATOM 402 O ASP A 26 4.326 -8.061 4.410 1.00 0.00 O ATOM 403 CB ASP A 26 4.679 -9.944 1.963 1.00 0.00 C ATOM 404 CG ASP A 26 4.946 -11.390 1.615 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.376 -12.148 2.508 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.724 -11.777 0.448 1.00 0.00 O ATOM 0 H ASP A 26 2.082 -9.510 1.407 1.00 0.00 H new ATOM 0 HA ASP A 26 3.594 -10.482 3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.476 -9.388 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.576 -9.511 2.406 1.00 0.00 H new ATOM 411 N TYR A 27 2.679 -7.496 2.972 1.00 0.00 N ATOM 412 CA TYR A 27 2.648 -6.077 3.310 1.00 0.00 C ATOM 413 C TYR A 27 3.973 -5.400 2.987 1.00 0.00 C ATOM 414 O TYR A 27 4.418 -4.504 3.704 1.00 0.00 O ATOM 415 CB TYR A 27 2.278 -5.850 4.777 1.00 0.00 C ATOM 416 CG TYR A 27 0.810 -5.566 4.984 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.170 -4.585 4.235 1.00 0.00 C ATOM 418 CD2 TYR A 27 0.065 -6.267 5.922 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.169 -4.311 4.415 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.277 -5.997 6.110 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.889 -5.018 5.354 1.00 0.00 C ATOM 422 OH TYR A 27 -3.222 -4.742 5.540 1.00 0.00 O ATOM 0 H TYR A 27 1.976 -7.768 2.285 1.00 0.00 H new ATOM 0 HA TYR A 27 1.871 -5.623 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.556 -6.731 5.355 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.861 -5.016 5.167 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.732 -4.028 3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.541 -7.035 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.651 -3.547 3.824 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.844 -6.549 6.845 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.583 -5.329 6.237 1.00 0.00 H new ATOM 432 N ILE A 28 4.597 -5.823 1.896 1.00 0.00 N ATOM 433 CA ILE A 28 5.850 -5.230 1.476 1.00 0.00 C ATOM 434 C ILE A 28 5.671 -4.397 0.222 1.00 0.00 C ATOM 435 O ILE A 28 4.571 -4.242 -0.297 1.00 0.00 O ATOM 436 CB ILE A 28 6.942 -6.284 1.209 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.446 -7.332 0.209 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.383 -6.934 2.508 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.492 -8.357 -0.165 1.00 0.00 C ATOM 0 H ILE A 28 4.255 -6.570 1.292 1.00 0.00 H new ATOM 0 HA ILE A 28 6.170 -4.597 2.303 1.00 0.00 H new ATOM 0 HB ILE A 28 7.806 -5.785 0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.582 -7.845 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.106 -6.827 -0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.154 -7.676 2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.782 -6.173 3.178 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.529 -7.421 2.979 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.069 -9.066 -0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.347 -7.856 -0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.816 -8.890 0.729 1.00 0.00 H new ATOM 451 N CYS A 29 6.782 -3.897 -0.267 1.00 0.00 N ATOM 452 CA CYS A 29 6.812 -3.039 -1.434 1.00 0.00 C ATOM 453 C CYS A 29 6.929 -3.885 -2.691 1.00 0.00 C ATOM 454 O CYS A 29 7.653 -4.876 -2.707 1.00 0.00 O ATOM 455 CB CYS A 29 8.025 -2.130 -1.302 1.00 0.00 C ATOM 456 SG CYS A 29 8.239 -0.875 -2.580 1.00 0.00 S ATOM 0 H CYS A 29 7.702 -4.075 0.137 1.00 0.00 H new ATOM 0 HA CYS A 29 5.898 -2.449 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.970 -1.627 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.918 -2.755 -1.285 1.00 0.00 H new ATOM 461 N PRO A 30 6.228 -3.498 -3.762 1.00 0.00 N ATOM 462 CA PRO A 30 6.294 -4.206 -5.035 1.00 0.00 C ATOM 463 C PRO A 30 7.589 -3.883 -5.763 1.00 0.00 C ATOM 464 O PRO A 30 7.992 -4.581 -6.691 1.00 0.00 O ATOM 465 CB PRO A 30 5.086 -3.662 -5.798 1.00 0.00 C ATOM 466 CG PRO A 30 4.904 -2.281 -5.267 1.00 0.00 C ATOM 467 CD PRO A 30 5.336 -2.325 -3.827 1.00 0.00 C ATOM 0 HA PRO A 30 6.277 -5.291 -4.927 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.266 -3.654 -6.873 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.200 -4.273 -5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.502 -1.565 -5.831 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.864 -1.965 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.855 -1.411 -3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.483 -2.433 -3.157 1.00 0.00 H new ATOM 475 N ARG A 31 8.230 -2.803 -5.328 1.00 0.00 N ATOM 476 CA ARG A 31 9.484 -2.372 -5.908 1.00 0.00 C ATOM 477 C ARG A 31 10.674 -2.973 -5.163 1.00 0.00 C ATOM 478 O ARG A 31 11.509 -3.647 -5.762 1.00 0.00 O ATOM 479 CB ARG A 31 9.576 -0.848 -5.872 1.00 0.00 C ATOM 480 CG ARG A 31 8.257 -0.149 -6.123 1.00 0.00 C ATOM 481 CD ARG A 31 8.365 0.841 -7.258 1.00 0.00 C ATOM 482 NE ARG A 31 8.481 0.177 -8.555 1.00 0.00 N ATOM 483 CZ ARG A 31 8.750 0.805 -9.697 1.00 0.00 C ATOM 484 NH1 ARG A 31 8.967 2.116 -9.707 1.00 0.00 N ATOM 485 NH2 ARG A 31 8.819 0.119 -10.829 1.00 0.00 N ATOM 0 H ARG A 31 7.893 -2.210 -4.569 1.00 0.00 H new ATOM 0 HA ARG A 31 9.515 -2.719 -6.941 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.960 -0.540 -4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.298 -0.519 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.490 -0.888 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.939 0.367 -5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.488 1.488 -7.259 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.233 1.481 -7.099 1.00 0.00 H new ATOM 0 HE ARG A 31 8.347 -0.834 -8.587 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.928 2.646 -8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.173 2.592 -10.585 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.666 -0.889 -10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.025 0.600 -11.705 1.00 0.00 H new ATOM 499 N CYS A 32 10.748 -2.750 -3.848 1.00 0.00 N ATOM 500 CA CYS A 32 11.956 -3.112 -3.109 1.00 0.00 C ATOM 501 C CYS A 32 11.728 -4.244 -2.104 1.00 0.00 C ATOM 502 O CYS A 32 12.682 -4.765 -1.535 1.00 0.00 O ATOM 503 CB CYS A 32 12.552 -1.886 -2.405 1.00 0.00 C ATOM 504 SG CYS A 32 11.547 -1.199 -1.064 1.00 0.00 S ATOM 0 H CYS A 32 10.006 -2.332 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 32 12.667 -3.484 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.528 -2.157 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.719 -1.106 -3.148 1.00 0.00 H new ATOM 509 N GLU A 33 10.459 -4.614 -1.890 1.00 0.00 N ATOM 510 CA GLU A 33 10.102 -5.733 -1.009 1.00 0.00 C ATOM 511 C GLU A 33 10.596 -5.514 0.419 1.00 0.00 C ATOM 512 O GLU A 33 10.896 -6.465 1.135 1.00 0.00 O ATOM 513 CB GLU A 33 10.670 -7.041 -1.560 1.00 0.00 C ATOM 514 CG GLU A 33 10.136 -7.406 -2.931 1.00 0.00 C ATOM 515 CD GLU A 33 10.792 -8.645 -3.496 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.686 -9.720 -2.869 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.405 -8.555 -4.580 1.00 0.00 O ATOM 0 H GLU A 33 9.657 -4.151 -2.318 1.00 0.00 H new ATOM 0 HA GLU A 33 9.014 -5.791 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.756 -6.962 -1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.442 -7.848 -0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.060 -7.565 -2.868 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.295 -6.571 -3.614 1.00 0.00 H new ATOM 524 N SER A 34 10.644 -4.260 0.834 1.00 0.00 N ATOM 525 CA SER A 34 11.221 -3.911 2.123 1.00 0.00 C ATOM 526 C SER A 34 10.186 -3.970 3.243 1.00 0.00 C ATOM 527 O SER A 34 10.364 -4.693 4.222 1.00 0.00 O ATOM 528 CB SER A 34 11.875 -2.527 2.049 1.00 0.00 C ATOM 529 OG SER A 34 12.206 -2.047 3.338 1.00 0.00 O ATOM 0 H SER A 34 10.291 -3.467 0.299 1.00 0.00 H new ATOM 0 HA SER A 34 11.987 -4.649 2.360 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.775 -2.580 1.436 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.197 -1.827 1.561 1.00 0.00 H new ATOM 0 HG SER A 34 12.180 -1.067 3.339 1.00 0.00 H new ATOM 535 N GLY A 35 9.103 -3.218 3.099 1.00 0.00 N ATOM 536 CA GLY A 35 8.075 -3.217 4.114 1.00 0.00 C ATOM 537 C GLY A 35 7.828 -1.834 4.672 1.00 0.00 C ATOM 538 O GLY A 35 6.757 -1.558 5.209 1.00 0.00 O ATOM 0 H GLY A 35 8.921 -2.612 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.149 -3.608 3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.364 -3.888 4.923 1.00 0.00 H new ATOM 542 N PHE A 36 8.827 -0.969 4.546 1.00 0.00 N ATOM 543 CA PHE A 36 8.702 0.422 4.980 1.00 0.00 C ATOM 544 C PHE A 36 7.749 1.193 4.077 1.00 0.00 C ATOM 545 O PHE A 36 8.167 1.773 3.073 1.00 0.00 O ATOM 546 CB PHE A 36 10.067 1.107 4.986 1.00 0.00 C ATOM 547 CG PHE A 36 10.898 0.776 6.183 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.697 -0.355 6.206 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.878 1.602 7.290 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.461 -0.654 7.317 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.639 1.310 8.403 1.00 0.00 C ATOM 552 CZ PHE A 36 12.431 0.180 8.416 1.00 0.00 C ATOM 0 H PHE A 36 9.735 -1.204 4.146 1.00 0.00 H new ATOM 0 HA PHE A 36 8.298 0.418 5.992 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.611 0.821 4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.923 2.186 4.942 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.723 -1.009 5.347 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.259 2.487 7.284 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.081 -1.539 7.326 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.615 1.964 9.262 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.027 -0.052 9.286 1.00 0.00 H new ATOM 562 N ILE A 37 6.470 1.191 4.430 1.00 0.00 N ATOM 563 CA ILE A 37 5.455 1.852 3.630 1.00 0.00 C ATOM 564 C ILE A 37 4.418 2.536 4.513 1.00 0.00 C ATOM 565 O ILE A 37 4.215 2.151 5.667 1.00 0.00 O ATOM 566 CB ILE A 37 4.754 0.850 2.688 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.112 -0.296 3.488 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.743 0.319 1.661 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.657 -1.468 2.638 1.00 0.00 C ATOM 0 H ILE A 37 6.113 0.736 5.270 1.00 0.00 H new ATOM 0 HA ILE A 37 5.958 2.610 3.029 1.00 0.00 H new ATOM 0 HB ILE A 37 3.955 1.368 2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.828 -0.654 4.227 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.255 0.094 4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.239 -0.387 1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.137 1.148 1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.563 -0.185 2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.216 -2.232 3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.915 -1.127 1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.513 -1.887 2.109 1.00 0.00 H new ATOM 581 N GLU A 38 3.778 3.559 3.967 1.00 0.00 N ATOM 582 CA GLU A 38 2.735 4.287 4.674 1.00 0.00 C ATOM 583 C GLU A 38 1.388 4.100 4.000 1.00 0.00 C ATOM 584 O GLU A 38 1.258 4.293 2.793 1.00 0.00 O ATOM 585 CB GLU A 38 3.065 5.776 4.742 1.00 0.00 C ATOM 586 CG GLU A 38 4.100 6.129 5.792 1.00 0.00 C ATOM 587 CD GLU A 38 4.217 7.622 5.999 1.00 0.00 C ATOM 588 OE1 GLU A 38 4.873 8.291 5.176 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.662 8.134 6.992 1.00 0.00 O ATOM 0 H GLU A 38 3.965 3.907 3.027 1.00 0.00 H new ATOM 0 HA GLU A 38 2.683 3.885 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.425 6.103 3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.150 6.332 4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.835 5.653 6.736 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.069 5.728 5.494 1.00 0.00 H new ATOM 596 N GLU A 39 0.395 3.713 4.781 1.00 0.00 N ATOM 597 CA GLU A 39 -0.960 3.546 4.284 1.00 0.00 C ATOM 598 C GLU A 39 -1.622 4.918 4.176 1.00 0.00 C ATOM 599 O GLU A 39 -1.891 5.572 5.188 1.00 0.00 O ATOM 600 CB GLU A 39 -1.728 2.607 5.228 1.00 0.00 C ATOM 601 CG GLU A 39 -2.996 1.990 4.645 1.00 0.00 C ATOM 602 CD GLU A 39 -4.182 2.930 4.625 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.648 3.333 5.712 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.672 3.250 3.526 1.00 0.00 O ATOM 0 H GLU A 39 0.504 3.506 5.774 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.959 3.095 3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.060 1.802 5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.994 3.162 6.128 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.792 1.657 3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.257 1.104 5.224 1.00 0.00 H new ATOM 611 N LEU A 40 -1.840 5.359 2.944 1.00 0.00 N ATOM 612 CA LEU A 40 -2.345 6.701 2.680 1.00 0.00 C ATOM 613 C LEU A 40 -3.839 6.796 2.957 1.00 0.00 C ATOM 614 O LEU A 40 -4.217 7.122 4.100 1.00 0.00 O ATOM 615 CB LEU A 40 -2.064 7.095 1.229 1.00 0.00 C ATOM 616 CG LEU A 40 -0.589 7.107 0.818 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.449 7.494 -0.641 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.212 8.054 1.701 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.633 6.561 2.025 1.00 0.00 O ATOM 0 H LEU A 40 -1.674 4.802 2.106 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.829 7.388 3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.599 6.406 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.479 8.088 1.055 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.190 6.101 0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.606 7.498 -0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.984 6.775 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.868 8.488 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.257 8.045 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.187 9.064 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.140 7.731 2.740 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.062 0.331 -1.902 1.00 0.00 ZN