USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 ASP N :NH3+ -110:sc= -0.0496 (180deg=-0.423) USER MOD Single : A 3 THR OG1 : rot -140:sc= 0.0289 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.367 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -5.25! C(o=-6.5!,f=-5.3!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.085 -0.628 -2.230 1.00 0.00 N ATOM 2 CA ASP A 1 3.025 0.594 -3.023 1.00 0.00 C ATOM 3 C ASP A 1 3.125 1.827 -2.130 1.00 0.00 C ATOM 4 O ASP A 1 2.350 2.774 -2.273 1.00 0.00 O ATOM 5 CB ASP A 1 1.729 0.639 -3.833 1.00 0.00 C ATOM 6 CG ASP A 1 1.867 1.461 -5.100 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.741 1.132 -5.929 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.100 2.432 -5.263 1.00 0.00 O ATOM 0 H1 ASP A 1 3.988 -1.113 -2.408 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.013 -0.390 -1.220 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.298 -1.253 -2.496 1.00 0.00 H new ATOM 0 HA ASP A 1 3.872 0.595 -3.709 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.431 -0.377 -4.093 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.933 1.057 -3.217 1.00 0.00 H new ATOM 13 N ASP A 2 4.081 1.808 -1.208 1.00 0.00 N ATOM 14 CA ASP A 2 4.281 2.924 -0.291 1.00 0.00 C ATOM 15 C ASP A 2 5.768 3.181 -0.065 1.00 0.00 C ATOM 16 O ASP A 2 6.277 3.016 1.044 1.00 0.00 O ATOM 17 CB ASP A 2 3.591 2.644 1.045 1.00 0.00 C ATOM 18 CG ASP A 2 3.789 1.216 1.512 1.00 0.00 C ATOM 19 OD1 ASP A 2 4.938 0.729 1.462 1.00 0.00 O ATOM 20 OD2 ASP A 2 2.795 0.584 1.927 1.00 0.00 O ATOM 0 H ASP A 2 4.730 1.032 -1.076 1.00 0.00 H new ATOM 0 HA ASP A 2 3.840 3.814 -0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.979 3.327 1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.524 2.847 0.949 1.00 0.00 H new ATOM 25 N THR A 3 6.461 3.586 -1.125 1.00 0.00 N ATOM 26 CA THR A 3 7.889 3.864 -1.044 1.00 0.00 C ATOM 27 C THR A 3 8.155 5.364 -0.983 1.00 0.00 C ATOM 28 O THR A 3 7.319 6.183 -1.367 1.00 0.00 O ATOM 29 CB THR A 3 8.647 3.268 -2.245 1.00 0.00 C ATOM 30 OG1 THR A 3 7.775 3.175 -3.377 1.00 0.00 O ATOM 31 CG2 THR A 3 9.198 1.890 -1.908 1.00 0.00 C ATOM 0 H THR A 3 6.056 3.729 -2.050 1.00 0.00 H new ATOM 0 HA THR A 3 8.250 3.396 -0.128 1.00 0.00 H new ATOM 0 HB THR A 3 9.482 3.927 -2.483 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.943 2.334 -3.851 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.729 1.489 -2.771 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.884 1.969 -1.064 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.376 1.224 -1.646 1.00 0.00 H new ATOM 39 N PRO A 4 9.346 5.735 -0.491 1.00 0.00 N ATOM 40 CA PRO A 4 9.750 7.139 -0.371 1.00 0.00 C ATOM 41 C PRO A 4 9.997 7.790 -1.727 1.00 0.00 C ATOM 42 O PRO A 4 9.700 7.207 -2.770 1.00 0.00 O ATOM 43 CB PRO A 4 11.051 7.067 0.433 1.00 0.00 C ATOM 44 CG PRO A 4 11.589 5.705 0.159 1.00 0.00 C ATOM 45 CD PRO A 4 10.391 4.813 -0.016 1.00 0.00 C ATOM 0 HA PRO A 4 8.976 7.746 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.753 7.840 0.121 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.868 7.214 1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.210 5.704 -0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.215 5.360 0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.584 4.018 -0.737 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.108 4.332 0.920 1.00 0.00 H new ATOM 53 N SER A 5 10.543 9.002 -1.707 1.00 0.00 N ATOM 54 CA SER A 5 10.827 9.733 -2.936 1.00 0.00 C ATOM 55 C SER A 5 12.092 9.202 -3.604 1.00 0.00 C ATOM 56 O SER A 5 13.095 9.907 -3.710 1.00 0.00 O ATOM 57 CB SER A 5 10.982 11.227 -2.641 1.00 0.00 C ATOM 58 OG SER A 5 11.082 11.975 -3.841 1.00 0.00 O ATOM 0 H SER A 5 10.797 9.498 -0.853 1.00 0.00 H new ATOM 0 HA SER A 5 9.989 9.589 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.128 11.577 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.871 11.390 -2.031 1.00 0.00 H new ATOM 0 HG SER A 5 11.179 12.926 -3.626 1.00 0.00 H new ATOM 64 N SER A 6 12.035 7.952 -4.054 1.00 0.00 N ATOM 65 CA SER A 6 13.176 7.323 -4.709 1.00 0.00 C ATOM 66 C SER A 6 12.999 7.321 -6.225 1.00 0.00 C ATOM 67 O SER A 6 12.127 8.006 -6.760 1.00 0.00 O ATOM 68 CB SER A 6 13.355 5.891 -4.203 1.00 0.00 C ATOM 69 OG SER A 6 13.389 5.851 -2.787 1.00 0.00 O ATOM 0 H SER A 6 11.211 7.355 -3.977 1.00 0.00 H new ATOM 0 HA SER A 6 14.068 7.901 -4.466 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.538 5.268 -4.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.278 5.473 -4.604 1.00 0.00 H new ATOM 0 HG SER A 6 13.502 4.924 -2.489 1.00 0.00 H new ATOM 75 N ARG A 7 13.833 6.546 -6.910 1.00 0.00 N ATOM 76 CA ARG A 7 13.770 6.455 -8.364 1.00 0.00 C ATOM 77 C ARG A 7 14.829 5.492 -8.894 1.00 0.00 C ATOM 78 O ARG A 7 15.932 5.407 -8.355 1.00 0.00 O ATOM 79 CB ARG A 7 13.962 7.836 -8.992 1.00 0.00 C ATOM 80 CG ARG A 7 14.142 7.800 -10.501 1.00 0.00 C ATOM 81 CD ARG A 7 13.432 8.964 -11.175 1.00 0.00 C ATOM 82 NE ARG A 7 14.219 9.525 -12.270 1.00 0.00 N ATOM 83 CZ ARG A 7 15.236 10.361 -12.091 1.00 0.00 C ATOM 84 NH1 ARG A 7 15.587 10.731 -10.867 1.00 0.00 N ATOM 85 NH2 ARG A 7 15.903 10.829 -13.138 1.00 0.00 N ATOM 0 H ARG A 7 14.560 5.972 -6.482 1.00 0.00 H new ATOM 0 HA ARG A 7 12.786 6.073 -8.637 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.099 8.458 -8.752 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.833 8.312 -8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.204 7.831 -10.743 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.754 6.860 -10.892 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.468 8.629 -11.556 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.230 9.741 -10.438 1.00 0.00 H new ATOM 0 HE ARG A 7 13.975 9.261 -13.224 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.076 10.374 -10.060 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.368 11.373 -10.733 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.635 10.547 -14.081 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.684 11.471 -13.000 1.00 0.00 H new ATOM 99 N CYS A 8 14.484 4.767 -9.953 1.00 0.00 N ATOM 100 CA CYS A 8 15.403 3.809 -10.557 1.00 0.00 C ATOM 101 C CYS A 8 16.743 4.467 -10.875 1.00 0.00 C ATOM 102 O CYS A 8 16.804 5.451 -11.611 1.00 0.00 O ATOM 103 CB CYS A 8 14.795 3.221 -11.832 1.00 0.00 C ATOM 104 SG CYS A 8 13.356 2.143 -11.541 1.00 0.00 S ATOM 0 H CYS A 8 13.574 4.825 -10.411 1.00 0.00 H new ATOM 0 HA CYS A 8 15.574 3.006 -9.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.497 4.038 -12.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.561 2.652 -12.358 1.00 0.00 H new ATOM 109 N GLY A 9 17.815 3.915 -10.315 1.00 0.00 N ATOM 110 CA GLY A 9 19.139 4.460 -10.551 1.00 0.00 C ATOM 111 C GLY A 9 19.378 5.751 -9.793 1.00 0.00 C ATOM 112 O GLY A 9 20.200 6.573 -10.197 1.00 0.00 O ATOM 0 H GLY A 9 17.790 3.100 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.889 3.725 -10.257 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.270 4.639 -11.618 1.00 0.00 H new ATOM 116 N SER A 10 18.656 5.931 -8.692 1.00 0.00 N ATOM 117 CA SER A 10 18.790 7.133 -7.878 1.00 0.00 C ATOM 118 C SER A 10 19.299 6.791 -6.481 1.00 0.00 C ATOM 119 O SER A 10 19.833 7.646 -5.776 1.00 0.00 O ATOM 120 CB SER A 10 17.447 7.860 -7.780 1.00 0.00 C ATOM 121 OG SER A 10 17.627 9.217 -7.413 1.00 0.00 O ATOM 0 H SER A 10 17.972 5.260 -8.343 1.00 0.00 H new ATOM 0 HA SER A 10 19.516 7.788 -8.359 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.929 7.805 -8.738 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.813 7.362 -7.046 1.00 0.00 H new ATOM 0 HG SER A 10 16.754 9.660 -7.359 1.00 0.00 H new ATOM 127 N GLY A 11 19.128 5.532 -6.088 1.00 0.00 N ATOM 128 CA GLY A 11 19.575 5.097 -4.778 1.00 0.00 C ATOM 129 C GLY A 11 19.984 3.638 -4.759 1.00 0.00 C ATOM 130 O GLY A 11 21.111 3.297 -5.117 1.00 0.00 O ATOM 0 H GLY A 11 18.688 4.806 -6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.418 5.711 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.776 5.256 -4.054 1.00 0.00 H new ATOM 134 N GLY A 12 19.066 2.772 -4.340 1.00 0.00 N ATOM 135 CA GLY A 12 19.357 1.352 -4.282 1.00 0.00 C ATOM 136 C GLY A 12 18.716 0.582 -5.421 1.00 0.00 C ATOM 137 O GLY A 12 18.982 -0.606 -5.602 1.00 0.00 O ATOM 0 H GLY A 12 18.126 3.029 -4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.437 1.204 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.004 0.950 -3.332 1.00 0.00 H new ATOM 141 N TRP A 13 17.871 1.260 -6.189 1.00 0.00 N ATOM 142 CA TRP A 13 17.190 0.631 -7.315 1.00 0.00 C ATOM 143 C TRP A 13 18.053 0.681 -8.570 1.00 0.00 C ATOM 144 O TRP A 13 18.631 1.717 -8.897 1.00 0.00 O ATOM 145 CB TRP A 13 15.849 1.320 -7.575 1.00 0.00 C ATOM 146 CG TRP A 13 15.101 1.658 -6.321 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.111 2.852 -5.657 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.235 0.792 -5.580 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.304 2.779 -4.548 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.754 1.527 -4.479 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.817 -0.532 -5.741 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.878 0.980 -3.545 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.948 -1.073 -4.813 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.486 -0.318 -3.726 1.00 0.00 C ATOM 0 H TRP A 13 17.641 2.244 -6.053 1.00 0.00 H new ATOM 0 HA TRP A 13 17.011 -0.414 -7.062 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.023 2.234 -8.143 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.230 0.672 -8.195 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.671 3.725 -5.960 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.141 3.535 -3.883 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.167 -1.121 -6.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.521 1.560 -2.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.619 -2.095 -4.927 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.807 -0.770 -3.018 1.00 0.00 H new ATOM 165 N GLY A 14 18.137 -0.446 -9.271 1.00 0.00 N ATOM 166 CA GLY A 14 18.933 -0.509 -10.483 1.00 0.00 C ATOM 167 C GLY A 14 18.467 0.480 -11.533 1.00 0.00 C ATOM 168 O GLY A 14 17.638 1.352 -11.272 1.00 0.00 O ATOM 0 H GLY A 14 17.668 -1.317 -9.021 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.977 -0.311 -10.239 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.887 -1.518 -10.893 1.00 0.00 H new ATOM 172 N PRO A 15 19.009 0.352 -12.754 1.00 0.00 N ATOM 173 CA PRO A 15 18.660 1.233 -13.872 1.00 0.00 C ATOM 174 C PRO A 15 17.238 1.001 -14.371 1.00 0.00 C ATOM 175 O PRO A 15 16.432 1.930 -14.434 1.00 0.00 O ATOM 176 CB PRO A 15 19.675 0.854 -14.953 1.00 0.00 C ATOM 177 CG PRO A 15 20.061 -0.549 -14.634 1.00 0.00 C ATOM 178 CD PRO A 15 20.003 -0.665 -13.136 1.00 0.00 C ATOM 0 HA PRO A 15 18.693 2.285 -13.588 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.239 0.928 -15.949 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.540 1.517 -14.934 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.381 -1.258 -15.107 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.062 -0.772 -15.004 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.698 -1.663 -12.822 1.00 0.00 H new ATOM 0 HD3 PRO A 15 20.974 -0.470 -12.680 1.00 0.00 H new ATOM 186 N CYS A 16 16.936 -0.244 -14.725 1.00 0.00 N ATOM 187 CA CYS A 16 15.611 -0.599 -15.219 1.00 0.00 C ATOM 188 C CYS A 16 15.502 -2.103 -15.449 1.00 0.00 C ATOM 189 O CYS A 16 16.304 -2.691 -16.176 1.00 0.00 O ATOM 190 CB CYS A 16 15.311 0.151 -16.519 1.00 0.00 C ATOM 191 SG CYS A 16 14.135 1.529 -16.327 1.00 0.00 S ATOM 0 H CYS A 16 17.592 -1.024 -14.679 1.00 0.00 H new ATOM 0 HA CYS A 16 14.879 -0.311 -14.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.245 0.538 -16.926 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.913 -0.554 -17.249 1.00 0.00 H new ATOM 196 N LEU A 17 14.504 -2.720 -14.827 1.00 0.00 N ATOM 197 CA LEU A 17 14.288 -4.157 -14.964 1.00 0.00 C ATOM 198 C LEU A 17 12.852 -4.454 -15.385 1.00 0.00 C ATOM 199 O LEU A 17 11.901 -3.822 -14.926 1.00 0.00 O ATOM 200 CB LEU A 17 14.602 -4.867 -13.646 1.00 0.00 C ATOM 201 CG LEU A 17 14.210 -6.343 -13.570 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.424 -7.231 -13.799 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.565 -6.655 -12.227 1.00 0.00 C ATOM 0 H LEU A 17 13.831 -2.248 -14.223 1.00 0.00 H new ATOM 0 HA LEU A 17 14.959 -4.528 -15.739 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.673 -4.786 -13.459 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.096 -4.335 -12.840 1.00 0.00 H new ATOM 0 HG LEU A 17 13.483 -6.547 -14.356 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.125 -8.278 -13.741 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.843 -7.027 -14.784 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.174 -7.025 -13.036 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.292 -7.710 -12.191 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.269 -6.434 -11.425 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.671 -6.045 -12.102 1.00 0.00 H new ATOM 215 N PRO A 18 12.691 -5.440 -16.280 1.00 0.00 N ATOM 216 CA PRO A 18 11.374 -5.846 -16.781 1.00 0.00 C ATOM 217 C PRO A 18 10.537 -6.543 -15.714 1.00 0.00 C ATOM 218 O PRO A 18 10.975 -7.525 -15.113 1.00 0.00 O ATOM 219 CB PRO A 18 11.710 -6.816 -17.916 1.00 0.00 C ATOM 220 CG PRO A 18 13.056 -7.353 -17.569 1.00 0.00 C ATOM 221 CD PRO A 18 13.780 -6.236 -16.870 1.00 0.00 C ATOM 0 HA PRO A 18 10.776 -4.991 -17.096 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.971 -7.614 -17.986 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.723 -6.308 -18.880 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.973 -8.228 -16.924 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.594 -7.667 -18.464 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.460 -6.614 -16.107 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.377 -5.647 -17.566 1.00 0.00 H new ATOM 229 N ILE A 19 9.333 -6.031 -15.485 1.00 0.00 N ATOM 230 CA ILE A 19 8.435 -6.606 -14.491 1.00 0.00 C ATOM 231 C ILE A 19 8.141 -8.071 -14.798 1.00 0.00 C ATOM 232 O ILE A 19 7.721 -8.828 -13.923 1.00 0.00 O ATOM 233 CB ILE A 19 7.106 -5.832 -14.418 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.370 -4.340 -14.212 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.234 -6.381 -13.299 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.111 -3.501 -14.179 1.00 0.00 C ATOM 0 H ILE A 19 8.956 -5.219 -15.974 1.00 0.00 H new ATOM 0 HA ILE A 19 8.942 -6.533 -13.529 1.00 0.00 H new ATOM 0 HB ILE A 19 6.576 -5.961 -15.362 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.914 -4.201 -13.277 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.016 -3.980 -15.013 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.298 -5.824 -13.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.022 -7.434 -13.486 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.756 -6.280 -12.348 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.375 -2.454 -14.030 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.577 -3.609 -15.123 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.473 -3.834 -13.361 1.00 0.00 H new ATOM 248 N VAL A 20 8.367 -8.465 -16.048 1.00 0.00 N ATOM 249 CA VAL A 20 8.130 -9.840 -16.471 1.00 0.00 C ATOM 250 C VAL A 20 8.959 -10.819 -15.648 1.00 0.00 C ATOM 251 O VAL A 20 8.607 -11.992 -15.519 1.00 0.00 O ATOM 252 CB VAL A 20 8.459 -10.033 -17.963 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.962 -9.971 -18.190 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.890 -11.350 -18.468 1.00 0.00 C ATOM 0 H VAL A 20 8.714 -7.851 -16.785 1.00 0.00 H new ATOM 0 HA VAL A 20 7.071 -10.042 -16.311 1.00 0.00 H new ATOM 0 HB VAL A 20 7.996 -9.223 -18.527 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.176 -10.109 -19.250 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.339 -9.000 -17.867 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.450 -10.759 -17.616 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.132 -11.470 -19.524 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.322 -12.174 -17.901 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.807 -11.351 -18.341 1.00 0.00 H new ATOM 264 N ASP A 21 10.062 -10.330 -15.092 1.00 0.00 N ATOM 265 CA ASP A 21 10.942 -11.161 -14.279 1.00 0.00 C ATOM 266 C ASP A 21 10.918 -10.714 -12.820 1.00 0.00 C ATOM 267 O ASP A 21 11.554 -11.326 -11.961 1.00 0.00 O ATOM 268 CB ASP A 21 12.373 -11.106 -14.818 1.00 0.00 C ATOM 269 CG ASP A 21 13.299 -12.069 -14.101 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.929 -13.253 -13.959 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.393 -11.637 -13.680 1.00 0.00 O ATOM 0 H ASP A 21 10.368 -9.362 -15.190 1.00 0.00 H new ATOM 0 HA ASP A 21 10.581 -12.188 -14.332 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.366 -11.338 -15.883 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.758 -10.092 -14.715 1.00 0.00 H new ATOM 276 N LEU A 22 10.180 -9.643 -12.548 1.00 0.00 N ATOM 277 CA LEU A 22 10.073 -9.113 -11.193 1.00 0.00 C ATOM 278 C LEU A 22 9.825 -10.233 -10.188 1.00 0.00 C ATOM 279 O LEU A 22 9.344 -11.309 -10.546 1.00 0.00 O ATOM 280 CB LEU A 22 8.945 -8.083 -11.115 1.00 0.00 C ATOM 281 CG LEU A 22 9.262 -6.797 -10.351 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.189 -5.908 -11.165 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.980 -6.055 -10.001 1.00 0.00 C ATOM 0 H LEU A 22 9.647 -9.125 -13.247 1.00 0.00 H new ATOM 0 HA LEU A 22 11.017 -8.629 -10.943 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.653 -7.816 -12.131 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.080 -8.555 -10.649 1.00 0.00 H new ATOM 0 HG LEU A 22 9.769 -7.063 -9.424 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.404 -4.997 -10.606 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.120 -6.439 -11.365 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.709 -5.649 -12.109 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.225 -5.142 -9.458 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.446 -5.800 -10.916 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.350 -6.690 -9.378 1.00 0.00 H new ATOM 295 N LEU A 23 10.155 -9.973 -8.927 1.00 0.00 N ATOM 296 CA LEU A 23 9.966 -10.959 -7.868 1.00 0.00 C ATOM 297 C LEU A 23 9.403 -10.305 -6.610 1.00 0.00 C ATOM 298 O LEU A 23 8.903 -10.986 -5.714 1.00 0.00 O ATOM 299 CB LEU A 23 11.291 -11.653 -7.547 1.00 0.00 C ATOM 300 CG LEU A 23 11.374 -12.343 -6.186 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.300 -13.548 -6.255 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.847 -11.366 -5.120 1.00 0.00 C ATOM 0 H LEU A 23 10.554 -9.088 -8.613 1.00 0.00 H new ATOM 0 HA LEU A 23 9.251 -11.702 -8.221 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.486 -12.395 -8.321 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.089 -10.913 -7.606 1.00 0.00 H new ATOM 0 HG LEU A 23 10.377 -12.690 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.347 -14.027 -5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.919 -14.258 -6.989 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.298 -13.223 -6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.900 -11.875 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.834 -10.988 -5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.146 -10.534 -5.052 1.00 0.00 H new ATOM 314 N CYS A 24 9.487 -8.980 -6.550 1.00 0.00 N ATOM 315 CA CYS A 24 8.985 -8.233 -5.403 1.00 0.00 C ATOM 316 C CYS A 24 7.623 -7.617 -5.709 1.00 0.00 C ATOM 317 O CYS A 24 7.089 -7.780 -6.807 1.00 0.00 O ATOM 318 CB CYS A 24 9.976 -7.136 -5.009 1.00 0.00 C ATOM 319 SG CYS A 24 11.682 -7.438 -5.573 1.00 0.00 S ATOM 0 H CYS A 24 9.898 -8.402 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 24 8.872 -8.927 -4.570 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.632 -6.186 -5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.976 -7.034 -3.924 1.00 0.00 H new ATOM 324 N ILE A 25 7.067 -6.910 -4.732 1.00 0.00 N ATOM 325 CA ILE A 25 5.768 -6.268 -4.897 1.00 0.00 C ATOM 326 C ILE A 25 5.826 -4.798 -4.495 1.00 0.00 C ATOM 327 O ILE A 25 5.185 -3.949 -5.114 1.00 0.00 O ATOM 328 CB ILE A 25 4.682 -6.974 -4.064 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.767 -8.490 -4.253 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.302 -6.463 -4.451 1.00 0.00 C ATOM 331 CD1 ILE A 25 4.432 -8.943 -5.657 1.00 0.00 C ATOM 0 H ILE A 25 7.495 -6.767 -3.817 1.00 0.00 H new ATOM 0 HA ILE A 25 5.511 -6.343 -5.954 1.00 0.00 H new ATOM 0 HB ILE A 25 4.850 -6.749 -3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.774 -8.823 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.087 -8.974 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.545 -6.971 -3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.247 -5.390 -4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.124 -6.661 -5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.513 -10.028 -5.718 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.414 -8.640 -5.904 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.127 -8.487 -6.362 1.00 0.00 H new ATOM 343 N VAL A 26 6.600 -4.505 -3.455 1.00 0.00 N ATOM 344 CA VAL A 26 6.745 -3.136 -2.972 1.00 0.00 C ATOM 345 C VAL A 26 7.905 -2.429 -3.664 1.00 0.00 C ATOM 346 O VAL A 26 8.368 -1.382 -3.210 1.00 0.00 O ATOM 347 CB VAL A 26 6.971 -3.100 -1.449 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.383 -3.551 -1.108 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.701 -1.706 -0.904 1.00 0.00 C ATOM 0 H VAL A 26 7.136 -5.196 -2.931 1.00 0.00 H new ATOM 0 HA VAL A 26 5.816 -2.617 -3.207 1.00 0.00 H new ATOM 0 HB VAL A 26 6.272 -3.791 -0.978 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.524 -3.519 -0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.535 -4.570 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.103 -2.888 -1.588 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.865 -1.698 0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.375 -0.993 -1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.669 -1.426 -1.115 1.00 0.00 H new ATOM 359 N HIS A 27 8.371 -3.008 -4.766 1.00 0.00 N ATOM 360 CA HIS A 27 9.478 -2.432 -5.523 1.00 0.00 C ATOM 361 C HIS A 27 9.155 -1.005 -5.955 1.00 0.00 C ATOM 362 O HIS A 27 8.147 -0.433 -5.542 1.00 0.00 O ATOM 363 CB HIS A 27 9.787 -3.292 -6.749 1.00 0.00 C ATOM 364 CG HIS A 27 8.808 -3.112 -7.869 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.464 -2.953 -7.853 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.181 -3.082 -9.196 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.053 -2.830 -9.158 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.108 -2.911 -9.948 1.00 0.00 N flip ATOM 0 H HIS A 27 8.000 -3.875 -5.155 1.00 0.00 H new ATOM 0 HA HIS A 27 10.355 -2.407 -4.876 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.787 -3.051 -7.109 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.799 -4.341 -6.453 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.867 -2.929 -7.026 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.192 -3.183 -9.563 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.033 -2.690 -9.485 1.00 0.00 H new ATOM 376 N VAL A 28 10.019 -0.435 -6.790 1.00 0.00 N ATOM 377 CA VAL A 28 9.827 0.925 -7.278 1.00 0.00 C ATOM 378 C VAL A 28 9.825 0.966 -8.802 1.00 0.00 C ATOM 379 O VAL A 28 10.597 0.263 -9.455 1.00 0.00 O ATOM 380 CB VAL A 28 10.922 1.871 -6.752 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.046 3.095 -7.645 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.629 2.277 -5.315 1.00 0.00 C ATOM 0 H VAL A 28 10.859 -0.895 -7.142 1.00 0.00 H new ATOM 0 HA VAL A 28 8.859 1.261 -6.906 1.00 0.00 H new ATOM 0 HB VAL A 28 11.874 1.341 -6.770 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.825 3.751 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.306 2.783 -8.656 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.096 3.630 -7.663 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.413 2.946 -4.959 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.668 2.789 -5.270 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.597 1.388 -4.685 1.00 0.00 H new ATOM 392 N THR A 29 8.952 1.795 -9.366 1.00 0.00 N ATOM 393 CA THR A 29 8.848 1.928 -10.813 1.00 0.00 C ATOM 394 C THR A 29 8.873 3.393 -11.234 1.00 0.00 C ATOM 395 O THR A 29 8.076 3.824 -12.067 1.00 0.00 O ATOM 396 CB THR A 29 7.560 1.275 -11.347 1.00 0.00 C ATOM 397 OG1 THR A 29 6.485 1.487 -10.425 1.00 0.00 O ATOM 398 CG2 THR A 29 7.760 -0.217 -11.565 1.00 0.00 C ATOM 0 H THR A 29 8.306 2.385 -8.841 1.00 0.00 H new ATOM 0 HA THR A 29 9.710 1.415 -11.239 1.00 0.00 H new ATOM 0 HB THR A 29 7.315 1.736 -12.304 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.669 1.070 -10.773 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.837 -0.657 -11.942 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.559 -0.375 -12.289 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.027 -0.690 -10.620 1.00 0.00 H new ATOM 406 N VAL A 30 9.794 4.156 -10.652 1.00 0.00 N ATOM 407 CA VAL A 30 9.924 5.573 -10.969 1.00 0.00 C ATOM 408 C VAL A 30 11.186 5.842 -11.780 1.00 0.00 C ATOM 409 O VAL A 30 12.242 5.268 -11.514 1.00 0.00 O ATOM 410 CB VAL A 30 9.956 6.433 -9.691 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.793 7.905 -10.034 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.877 5.981 -8.718 1.00 0.00 C ATOM 0 H VAL A 30 10.461 3.816 -9.959 1.00 0.00 H new ATOM 0 HA VAL A 30 9.050 5.846 -11.561 1.00 0.00 H new ATOM 0 HB VAL A 30 10.925 6.302 -9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.818 8.497 -9.119 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.605 8.218 -10.691 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.839 8.058 -10.539 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.914 6.599 -7.821 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.898 6.081 -9.188 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.045 4.939 -8.447 1.00 0.00 H new ATOM 422 N GLY A 31 11.070 6.719 -12.773 1.00 0.00 N ATOM 423 CA GLY A 31 12.209 7.049 -13.608 1.00 0.00 C ATOM 424 C GLY A 31 12.422 6.043 -14.722 1.00 0.00 C ATOM 425 O GLY A 31 13.255 6.250 -15.606 1.00 0.00 O ATOM 0 H GLY A 31 10.207 7.207 -13.014 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.064 8.039 -14.040 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.106 7.098 -12.991 1.00 0.00 H new ATOM 429 N CYS A 32 11.670 4.949 -14.681 1.00 0.00 N ATOM 430 CA CYS A 32 11.781 3.905 -15.693 1.00 0.00 C ATOM 431 C CYS A 32 10.682 4.046 -16.742 1.00 0.00 C ATOM 432 O CYS A 32 9.865 4.964 -16.681 1.00 0.00 O ATOM 433 CB CYS A 32 11.704 2.523 -15.040 1.00 0.00 C ATOM 434 SG CYS A 32 13.319 1.847 -14.539 1.00 0.00 S ATOM 0 H CYS A 32 10.976 4.762 -13.957 1.00 0.00 H new ATOM 0 HA CYS A 32 12.747 4.013 -16.187 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.059 2.583 -14.163 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.232 1.830 -15.736 1.00 0.00 H new ATOM 439 N SER A 33 10.669 3.129 -17.704 1.00 0.00 N ATOM 440 CA SER A 33 9.673 3.152 -18.769 1.00 0.00 C ATOM 441 C SER A 33 8.449 2.326 -18.387 1.00 0.00 C ATOM 442 O SER A 33 8.551 1.352 -17.642 1.00 0.00 O ATOM 443 CB SER A 33 10.276 2.620 -20.071 1.00 0.00 C ATOM 444 OG SER A 33 9.657 3.213 -21.199 1.00 0.00 O ATOM 0 H SER A 33 11.337 2.361 -17.768 1.00 0.00 H new ATOM 0 HA SER A 33 9.360 4.185 -18.917 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.346 2.825 -20.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.158 1.537 -20.115 1.00 0.00 H new ATOM 0 HG SER A 33 10.061 2.858 -22.018 1.00 0.00 H new ATOM 450 N GLY A 34 7.290 2.722 -18.904 1.00 0.00 N ATOM 451 CA GLY A 34 6.062 2.008 -18.607 1.00 0.00 C ATOM 452 C GLY A 34 6.157 0.531 -18.932 1.00 0.00 C ATOM 453 O GLY A 34 6.188 0.146 -20.100 1.00 0.00 O ATOM 0 H GLY A 34 7.180 3.525 -19.523 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.821 2.130 -17.551 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.242 2.450 -19.174 1.00 0.00 H new ATOM 457 N GLY A 35 6.205 -0.300 -17.895 1.00 0.00 N ATOM 458 CA GLY A 35 6.299 -1.734 -18.097 1.00 0.00 C ATOM 459 C GLY A 35 7.556 -2.325 -17.489 1.00 0.00 C ATOM 460 O GLY A 35 7.726 -3.544 -17.458 1.00 0.00 O ATOM 0 H GLY A 35 6.180 -0.006 -16.919 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.426 -2.217 -17.659 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.280 -1.949 -19.165 1.00 0.00 H new ATOM 464 N PHE A 36 8.440 -1.459 -17.006 1.00 0.00 N ATOM 465 CA PHE A 36 9.690 -1.901 -16.399 1.00 0.00 C ATOM 466 C PHE A 36 9.910 -1.223 -15.050 1.00 0.00 C ATOM 467 O PHE A 36 9.810 -0.002 -14.933 1.00 0.00 O ATOM 468 CB PHE A 36 10.868 -1.604 -17.330 1.00 0.00 C ATOM 469 CG PHE A 36 10.680 -2.137 -18.722 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.902 -1.452 -19.641 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.282 -3.323 -19.111 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.728 -1.939 -20.923 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.112 -3.815 -20.391 1.00 0.00 C ATOM 474 CZ PHE A 36 10.333 -3.123 -21.298 1.00 0.00 C ATOM 0 H PHE A 36 8.314 -0.447 -17.023 1.00 0.00 H new ATOM 0 HA PHE A 36 9.625 -2.977 -16.239 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.019 -0.526 -17.380 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.775 -2.034 -16.904 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.426 -0.527 -19.352 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.891 -3.869 -18.406 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.120 -1.395 -21.630 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.588 -4.740 -20.682 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.197 -3.507 -22.298 1.00 0.00 H new ATOM 484 N GLY A 37 10.210 -2.024 -14.033 1.00 0.00 N ATOM 485 CA GLY A 37 10.439 -1.484 -12.705 1.00 0.00 C ATOM 486 C GLY A 37 11.815 -1.827 -12.169 1.00 0.00 C ATOM 487 O GLY A 37 12.660 -2.351 -12.895 1.00 0.00 O ATOM 0 H GLY A 37 10.299 -3.038 -14.104 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.323 -0.401 -12.732 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.681 -1.869 -12.024 1.00 0.00 H new ATOM 491 N CYS A 38 12.042 -1.529 -10.894 1.00 0.00 N ATOM 492 CA CYS A 38 13.325 -1.807 -10.260 1.00 0.00 C ATOM 493 C CYS A 38 13.134 -2.234 -8.808 1.00 0.00 C ATOM 494 O CYS A 38 12.251 -1.731 -8.112 1.00 0.00 O ATOM 495 CB CYS A 38 14.227 -0.573 -10.325 1.00 0.00 C ATOM 496 SG CYS A 38 14.172 0.305 -11.921 1.00 0.00 S ATOM 0 H CYS A 38 11.354 -1.095 -10.279 1.00 0.00 H new ATOM 0 HA CYS A 38 13.799 -2.626 -10.801 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.938 0.117 -9.533 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.255 -0.876 -10.124 1.00 0.00 H new ATOM 501 N CYS A 39 13.966 -3.166 -8.356 1.00 0.00 N ATOM 502 CA CYS A 39 13.890 -3.663 -6.988 1.00 0.00 C ATOM 503 C CYS A 39 15.161 -3.324 -6.214 1.00 0.00 C ATOM 504 O CYS A 39 16.191 -2.999 -6.805 1.00 0.00 O ATOM 505 CB CYS A 39 13.666 -5.176 -6.984 1.00 0.00 C ATOM 506 SG CYS A 39 12.438 -5.742 -5.763 1.00 0.00 S ATOM 0 H CYS A 39 14.702 -3.593 -8.919 1.00 0.00 H new ATOM 0 HA CYS A 39 13.047 -3.176 -6.498 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.345 -5.488 -7.978 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.616 -5.673 -6.786 1.00 0.00 H new ATOM 511 N ARG A 40 15.080 -3.401 -4.890 1.00 0.00 N ATOM 512 CA ARG A 40 16.223 -3.102 -4.036 1.00 0.00 C ATOM 513 C ARG A 40 17.411 -3.993 -4.386 1.00 0.00 C ATOM 514 O ARG A 40 17.426 -5.181 -4.062 1.00 0.00 O ATOM 515 CB ARG A 40 15.849 -3.288 -2.564 1.00 0.00 C ATOM 516 CG ARG A 40 14.657 -2.451 -2.129 1.00 0.00 C ATOM 517 CD ARG A 40 15.047 -0.998 -1.906 1.00 0.00 C ATOM 518 NE ARG A 40 15.928 -0.839 -0.753 1.00 0.00 N ATOM 519 CZ ARG A 40 17.251 -0.759 -0.843 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.843 -0.824 -2.028 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.985 -0.614 0.253 1.00 0.00 N ATOM 0 H ARG A 40 14.235 -3.668 -4.385 1.00 0.00 H new ATOM 0 HA ARG A 40 16.508 -2.063 -4.203 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.629 -4.340 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.708 -3.032 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.876 -2.507 -2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.239 -2.862 -1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.544 -0.615 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.148 -0.399 -1.760 1.00 0.00 H new ATOM 0 HE ARG A 40 15.504 -0.786 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.282 -0.936 -2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.859 -0.762 -2.095 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.533 -0.564 1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.001 -0.553 0.182 1.00 0.00 H new ATOM 535 N ILE A 41 18.405 -3.411 -5.049 1.00 0.00 N ATOM 536 CA ILE A 41 19.597 -4.152 -5.442 1.00 0.00 C ATOM 537 C ILE A 41 20.671 -4.078 -4.362 1.00 0.00 C ATOM 538 O ILE A 41 21.197 -5.100 -3.924 1.00 0.00 O ATOM 539 CB ILE A 41 20.179 -3.621 -6.766 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.069 -3.459 -7.807 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.263 -4.556 -7.281 1.00 0.00 C ATOM 542 CD1 ILE A 41 18.303 -4.735 -8.077 1.00 0.00 C ATOM 0 H ILE A 41 18.408 -2.429 -5.325 1.00 0.00 H new ATOM 0 HA ILE A 41 19.293 -5.190 -5.578 1.00 0.00 H new ATOM 0 HB ILE A 41 20.626 -2.644 -6.584 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.373 -2.692 -7.468 1.00 0.00 H new ATOM 0 HG13 ILE A 41 19.506 -3.103 -8.740 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.664 -4.167 -8.217 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.063 -4.626 -6.544 1.00 0.00 H new ATOM 0 HG23 ILE A 41 20.839 -5.546 -7.451 1.00 0.00 H new ATOM 0 HD11 ILE A 41 17.533 -4.546 -8.824 1.00 0.00 H new ATOM 0 HD12 ILE A 41 18.987 -5.499 -8.447 1.00 0.00 H new ATOM 0 HD13 ILE A 41 17.837 -5.081 -7.155 1.00 0.00 H new ATOM 554 N GLY A 42 20.992 -2.860 -3.936 1.00 0.00 N ATOM 555 CA GLY A 42 22.000 -2.675 -2.909 1.00 0.00 C ATOM 556 C GLY A 42 23.410 -2.820 -3.448 1.00 0.00 C ATOM 557 O GLY A 42 24.261 -3.447 -2.817 1.00 0.00 O ATOM 0 H GLY A 42 20.572 -1.998 -4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.884 -1.687 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.842 -3.403 -2.113 1.00 0.00 H new TER 561 GLY A 42