USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 500 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 164:sc= 0.479 (180deg=-0.689!) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00315 USER MOD Single : A 3 HIS : no HE2:sc= 0.258 K(o=0.26,f=-4.7!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.48 USER MOD Single : A 9 MET CE :methyl -171:sc= 0 (180deg=-0.0949) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.062 USER MOD Single : A 13 SER OG : rot 180:sc= 0.167 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -102:sc= 0.294! (180deg=-1.03!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.235 K(o=-0.24,f=-1.5!) USER MOD Single : A 30 SER OG : rot 16:sc= 0.739 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.07) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 48 THR OG1 : rot 72:sc= 0.748 USER MOD Single : A 49 SER OG : rot 180:sc= 0.113 USER MOD Single : A 54 THR OG1 : rot 85:sc= 1.23 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.18) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0876 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.304 0.664 -1.275 1.00 0.00 N ATOM 2 CA MET A 1 2.494 -0.343 -0.549 1.00 0.00 C ATOM 3 C MET A 1 1.077 -0.398 -1.109 1.00 0.00 C ATOM 4 O MET A 1 0.208 -1.084 -0.564 1.00 0.00 O ATOM 5 CB MET A 1 2.456 -0.024 0.948 1.00 0.00 C ATOM 6 CG MET A 1 3.533 -0.739 1.747 1.00 0.00 C ATOM 7 SD MET A 1 5.190 -0.137 1.370 1.00 0.00 S ATOM 8 CE MET A 1 5.247 1.345 2.376 1.00 0.00 C ATOM 0 H1 MET A 1 4.159 0.884 -0.725 1.00 0.00 H new ATOM 0 H2 MET A 1 3.579 0.285 -2.204 1.00 0.00 H new ATOM 0 H3 MET A 1 2.744 1.530 -1.407 1.00 0.00 H new ATOM 0 HA MET A 1 2.961 -1.318 -0.687 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.567 1.052 1.085 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.478 -0.297 1.345 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.337 -0.610 2.811 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.483 -1.808 1.541 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.214 1.833 2.251 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.454 2.026 2.066 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.107 1.079 3.424 1.00 0.00 H new ATOM 20 N THR A 2 0.852 0.338 -2.193 1.00 0.00 N ATOM 21 CA THR A 2 -0.416 0.319 -2.908 1.00 0.00 C ATOM 22 C THR A 2 -1.602 0.729 -2.029 1.00 0.00 C ATOM 23 O THR A 2 -2.487 -0.077 -1.738 1.00 0.00 O ATOM 24 CB THR A 2 -0.691 -1.066 -3.527 1.00 0.00 C ATOM 25 OG1 THR A 2 0.549 -1.746 -3.792 1.00 0.00 O ATOM 26 CG2 THR A 2 -1.489 -0.919 -4.812 1.00 0.00 C ATOM 0 H THR A 2 1.546 0.965 -2.600 1.00 0.00 H new ATOM 0 HA THR A 2 -0.318 1.059 -3.703 1.00 0.00 H new ATOM 0 HB THR A 2 -1.272 -1.656 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.363 -2.625 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.676 -1.904 -5.239 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.439 -0.430 -4.596 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.925 -0.317 -5.524 1.00 0.00 H new ATOM 34 N HIS A 3 -1.609 1.977 -1.584 1.00 0.00 N ATOM 35 CA HIS A 3 -2.796 2.552 -0.968 1.00 0.00 C ATOM 36 C HIS A 3 -3.166 3.814 -1.729 1.00 0.00 C ATOM 37 O HIS A 3 -2.596 4.879 -1.496 1.00 0.00 O ATOM 38 CB HIS A 3 -2.565 2.883 0.511 1.00 0.00 C ATOM 39 CG HIS A 3 -2.544 1.692 1.426 1.00 0.00 C ATOM 40 ND1 HIS A 3 -2.511 0.389 0.981 1.00 0.00 N ATOM 41 CD2 HIS A 3 -2.519 1.622 2.778 1.00 0.00 C ATOM 42 CE1 HIS A 3 -2.474 -0.428 2.017 1.00 0.00 C ATOM 43 NE2 HIS A 3 -2.474 0.294 3.120 1.00 0.00 N ATOM 0 H HIS A 3 -0.810 2.609 -1.637 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.605 1.823 -1.014 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.618 3.414 0.607 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.348 3.565 0.843 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -2.515 0.100 0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.532 2.458 3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.448 -1.507 1.969 1.00 0.00 H new ATOM 52 N LEU A 4 -4.091 3.676 -2.664 1.00 0.00 N ATOM 53 CA LEU A 4 -4.456 4.779 -3.539 1.00 0.00 C ATOM 54 C LEU A 4 -5.453 5.694 -2.851 1.00 0.00 C ATOM 55 O LEU A 4 -6.514 5.250 -2.423 1.00 0.00 O ATOM 56 CB LEU A 4 -5.051 4.258 -4.851 1.00 0.00 C ATOM 57 CG LEU A 4 -4.070 3.576 -5.815 1.00 0.00 C ATOM 58 CD1 LEU A 4 -2.720 4.272 -5.795 1.00 0.00 C ATOM 59 CD2 LEU A 4 -3.916 2.098 -5.481 1.00 0.00 C ATOM 0 H LEU A 4 -4.603 2.811 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.551 5.344 -3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.844 3.550 -4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.518 5.094 -5.372 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.480 3.656 -6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.042 3.771 -6.486 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.842 5.312 -6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.306 4.233 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.216 1.638 -6.179 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.537 1.992 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.884 1.604 -5.561 1.00 0.00 H new ATOM 71 N LYS A 5 -5.109 6.961 -2.724 1.00 0.00 N ATOM 72 CA LYS A 5 -6.025 7.926 -2.151 1.00 0.00 C ATOM 73 C LYS A 5 -6.954 8.449 -3.240 1.00 0.00 C ATOM 74 O LYS A 5 -6.521 8.700 -4.366 1.00 0.00 O ATOM 75 CB LYS A 5 -5.266 9.078 -1.472 1.00 0.00 C ATOM 76 CG LYS A 5 -4.562 10.020 -2.438 1.00 0.00 C ATOM 77 CD LYS A 5 -5.207 11.397 -2.444 1.00 0.00 C ATOM 78 CE LYS A 5 -4.166 12.504 -2.384 1.00 0.00 C ATOM 79 NZ LYS A 5 -3.846 12.888 -0.984 1.00 0.00 N ATOM 0 H LYS A 5 -4.207 7.344 -3.008 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.620 7.435 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.968 9.654 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.527 8.658 -0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.512 10.110 -2.160 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.590 9.600 -3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.810 11.513 -3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.883 11.486 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.257 12.175 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.532 13.376 -2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.133 13.645 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.708 13.226 -0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.473 12.062 -0.474 1.00 0.00 H new ATOM 93 N ILE A 6 -8.226 8.587 -2.918 1.00 0.00 N ATOM 94 CA ILE A 6 -9.192 9.047 -3.893 1.00 0.00 C ATOM 95 C ILE A 6 -9.457 10.539 -3.721 1.00 0.00 C ATOM 96 O ILE A 6 -9.497 11.056 -2.601 1.00 0.00 O ATOM 97 CB ILE A 6 -10.510 8.231 -3.825 1.00 0.00 C ATOM 98 CG1 ILE A 6 -11.175 8.184 -5.202 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.474 8.794 -2.788 1.00 0.00 C ATOM 100 CD1 ILE A 6 -10.653 7.074 -6.089 1.00 0.00 C ATOM 0 H ILE A 6 -8.611 8.388 -1.995 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.767 8.886 -4.884 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.255 7.217 -3.516 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.250 8.060 -5.073 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.023 9.140 -5.703 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.384 8.194 -2.773 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.006 8.768 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.723 9.824 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.170 7.102 -7.048 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.583 7.209 -6.249 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.830 6.111 -5.609 1.00 0.00 H new ATOM 112 N THR A 7 -9.587 11.232 -4.841 1.00 0.00 N ATOM 113 CA THR A 7 -9.850 12.662 -4.828 1.00 0.00 C ATOM 114 C THR A 7 -10.958 13.013 -5.810 1.00 0.00 C ATOM 115 O THR A 7 -11.458 14.138 -5.827 1.00 0.00 O ATOM 116 CB THR A 7 -8.580 13.457 -5.167 1.00 0.00 C ATOM 117 OG1 THR A 7 -7.588 12.558 -5.670 1.00 0.00 O ATOM 118 CG2 THR A 7 -8.051 14.173 -3.935 1.00 0.00 C ATOM 0 H THR A 7 -9.514 10.826 -5.774 1.00 0.00 H new ATOM 0 HA THR A 7 -10.171 12.932 -3.822 1.00 0.00 H new ATOM 0 HB THR A 7 -8.819 14.207 -5.921 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.775 13.058 -5.890 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.151 14.730 -4.196 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.809 14.862 -3.561 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.813 13.441 -3.163 1.00 0.00 H new ATOM 126 N GLY A 8 -11.346 12.036 -6.627 1.00 0.00 N ATOM 127 CA GLY A 8 -12.455 12.222 -7.544 1.00 0.00 C ATOM 128 C GLY A 8 -13.778 11.999 -6.849 1.00 0.00 C ATOM 129 O GLY A 8 -14.575 11.164 -7.274 1.00 0.00 O ATOM 0 H GLY A 8 -10.909 11.115 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.423 13.230 -7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.359 11.530 -8.381 1.00 0.00 H new ATOM 133 N MET A 9 -13.973 12.756 -5.767 1.00 0.00 N ATOM 134 CA MET A 9 -15.141 12.647 -4.892 1.00 0.00 C ATOM 135 C MET A 9 -14.987 11.448 -3.967 1.00 0.00 C ATOM 136 O MET A 9 -14.782 10.321 -4.412 1.00 0.00 O ATOM 137 CB MET A 9 -16.450 12.563 -5.682 1.00 0.00 C ATOM 138 CG MET A 9 -17.352 13.771 -5.477 1.00 0.00 C ATOM 139 SD MET A 9 -18.946 13.606 -6.309 1.00 0.00 S ATOM 140 CE MET A 9 -18.454 13.796 -8.022 1.00 0.00 C ATOM 0 H MET A 9 -13.312 13.474 -5.470 1.00 0.00 H new ATOM 0 HA MET A 9 -15.194 13.556 -4.293 1.00 0.00 H new ATOM 0 HB2 MET A 9 -16.221 12.465 -6.743 1.00 0.00 H new ATOM 0 HB3 MET A 9 -16.988 11.662 -5.387 1.00 0.00 H new ATOM 0 HG2 MET A 9 -17.518 13.917 -4.410 1.00 0.00 H new ATOM 0 HG3 MET A 9 -16.846 14.663 -5.846 1.00 0.00 H new ATOM 0 HE1 MET A 9 -19.342 13.878 -8.649 1.00 0.00 H new ATOM 0 HE2 MET A 9 -17.849 14.697 -8.129 1.00 0.00 H new ATOM 0 HE3 MET A 9 -17.871 12.929 -8.331 1.00 0.00 H new ATOM 150 N THR A 10 -15.078 11.707 -2.674 1.00 0.00 N ATOM 151 CA THR A 10 -14.783 10.701 -1.665 1.00 0.00 C ATOM 152 C THR A 10 -16.009 9.866 -1.304 1.00 0.00 C ATOM 153 O THR A 10 -15.878 8.770 -0.771 1.00 0.00 O ATOM 154 CB THR A 10 -14.236 11.377 -0.395 1.00 0.00 C ATOM 155 OG1 THR A 10 -14.349 12.804 -0.515 1.00 0.00 O ATOM 156 CG2 THR A 10 -12.781 11.007 -0.162 1.00 0.00 C ATOM 0 H THR A 10 -15.356 12.612 -2.295 1.00 0.00 H new ATOM 0 HA THR A 10 -14.035 10.030 -2.088 1.00 0.00 H new ATOM 0 HB THR A 10 -14.824 11.028 0.454 1.00 0.00 H new ATOM 0 HG1 THR A 10 -14.001 13.229 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.421 11.499 0.742 1.00 0.00 H new ATOM 0 HG22 THR A 10 -12.694 9.927 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.183 11.330 -1.014 1.00 0.00 H new ATOM 164 N CYS A 11 -17.191 10.406 -1.569 1.00 0.00 N ATOM 165 CA CYS A 11 -18.452 9.748 -1.223 1.00 0.00 C ATOM 166 C CYS A 11 -18.598 8.347 -1.830 1.00 0.00 C ATOM 167 O CYS A 11 -17.973 8.014 -2.839 1.00 0.00 O ATOM 168 CB CYS A 11 -19.618 10.629 -1.640 1.00 0.00 C ATOM 169 SG CYS A 11 -19.140 12.330 -2.024 1.00 0.00 S ATOM 0 H CYS A 11 -17.307 11.309 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 11 -18.451 9.610 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -20.100 10.190 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -20.358 10.640 -0.840 1.00 0.00 H new ATOM 174 N ASP A 12 -19.488 7.572 -1.210 1.00 0.00 N ATOM 175 CA ASP A 12 -19.687 6.149 -1.496 1.00 0.00 C ATOM 176 C ASP A 12 -19.925 5.849 -2.973 1.00 0.00 C ATOM 177 O ASP A 12 -19.182 5.079 -3.566 1.00 0.00 O ATOM 178 CB ASP A 12 -20.868 5.618 -0.673 1.00 0.00 C ATOM 179 CG ASP A 12 -22.043 6.579 -0.654 1.00 0.00 C ATOM 180 OD1 ASP A 12 -21.956 7.619 0.032 1.00 0.00 O ATOM 181 OD2 ASP A 12 -23.050 6.311 -1.339 1.00 0.00 O ATOM 0 H ASP A 12 -20.105 7.923 -0.478 1.00 0.00 H new ATOM 0 HA ASP A 12 -18.760 5.646 -1.219 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -21.192 4.662 -1.084 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -20.539 5.431 0.349 1.00 0.00 H new ATOM 186 N SER A 13 -20.961 6.447 -3.554 1.00 0.00 N ATOM 187 CA SER A 13 -21.369 6.140 -4.925 1.00 0.00 C ATOM 188 C SER A 13 -20.205 6.238 -5.913 1.00 0.00 C ATOM 189 O SER A 13 -20.008 5.353 -6.752 1.00 0.00 O ATOM 190 CB SER A 13 -22.502 7.081 -5.333 1.00 0.00 C ATOM 191 OG SER A 13 -23.138 7.623 -4.183 1.00 0.00 O ATOM 0 H SER A 13 -21.538 7.152 -3.095 1.00 0.00 H new ATOM 0 HA SER A 13 -21.715 5.107 -4.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.108 7.887 -5.952 1.00 0.00 H new ATOM 0 HB3 SER A 13 -23.230 6.542 -5.938 1.00 0.00 H new ATOM 0 HG SER A 13 -23.860 8.224 -4.461 1.00 0.00 H new ATOM 197 N CYS A 14 -19.432 7.306 -5.803 1.00 0.00 N ATOM 198 CA CYS A 14 -18.275 7.497 -6.659 1.00 0.00 C ATOM 199 C CYS A 14 -17.171 6.509 -6.293 1.00 0.00 C ATOM 200 O CYS A 14 -16.649 5.801 -7.160 1.00 0.00 O ATOM 201 CB CYS A 14 -17.786 8.937 -6.536 1.00 0.00 C ATOM 202 SG CYS A 14 -19.107 10.098 -6.111 1.00 0.00 S ATOM 0 H CYS A 14 -19.586 8.055 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.556 7.309 -7.695 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -17.007 8.987 -5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -17.331 9.242 -7.478 1.00 0.00 H new ATOM 207 N ALA A 15 -16.849 6.432 -5.005 1.00 0.00 N ATOM 208 CA ALA A 15 -15.846 5.494 -4.508 1.00 0.00 C ATOM 209 C ALA A 15 -16.401 4.069 -4.457 1.00 0.00 C ATOM 210 O ALA A 15 -16.267 3.368 -3.458 1.00 0.00 O ATOM 211 CB ALA A 15 -15.355 5.928 -3.133 1.00 0.00 C ATOM 0 H ALA A 15 -17.272 7.013 -4.281 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.003 5.499 -5.199 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.608 5.221 -2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.911 6.921 -3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.194 5.953 -2.438 1.00 0.00 H new ATOM 217 N ALA A 16 -17.002 3.649 -5.560 1.00 0.00 N ATOM 218 CA ALA A 16 -17.585 2.322 -5.681 1.00 0.00 C ATOM 219 C ALA A 16 -17.774 1.991 -7.149 1.00 0.00 C ATOM 220 O ALA A 16 -17.492 0.878 -7.582 1.00 0.00 O ATOM 221 CB ALA A 16 -18.913 2.238 -4.944 1.00 0.00 C ATOM 0 H ALA A 16 -17.099 4.221 -6.399 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.908 1.598 -5.227 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.326 1.235 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.757 2.455 -3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.609 2.964 -5.364 1.00 0.00 H new ATOM 227 N HIS A 17 -18.231 2.972 -7.920 1.00 0.00 N ATOM 228 CA HIS A 17 -18.266 2.829 -9.368 1.00 0.00 C ATOM 229 C HIS A 17 -16.841 2.808 -9.909 1.00 0.00 C ATOM 230 O HIS A 17 -16.517 2.075 -10.852 1.00 0.00 O ATOM 231 CB HIS A 17 -19.065 3.959 -10.012 1.00 0.00 C ATOM 232 CG HIS A 17 -19.885 3.506 -11.180 1.00 0.00 C ATOM 233 ND1 HIS A 17 -21.249 3.680 -11.255 1.00 0.00 N ATOM 234 CD2 HIS A 17 -19.526 2.877 -12.321 1.00 0.00 C ATOM 235 CE1 HIS A 17 -21.692 3.181 -12.391 1.00 0.00 C ATOM 236 NE2 HIS A 17 -20.668 2.688 -13.058 1.00 0.00 N ATOM 0 H HIS A 17 -18.578 3.865 -7.570 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.762 1.890 -9.616 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -19.722 4.403 -9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -18.379 4.741 -10.338 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.526 2.579 -12.601 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -22.721 3.177 -12.720 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -20.716 2.239 -13.973 1.00 0.00 H new ATOM 245 N VAL A 18 -15.987 3.606 -9.282 1.00 0.00 N ATOM 246 CA VAL A 18 -14.564 3.576 -9.570 1.00 0.00 C ATOM 247 C VAL A 18 -14.015 2.199 -9.222 1.00 0.00 C ATOM 248 O VAL A 18 -13.206 1.637 -9.954 1.00 0.00 O ATOM 249 CB VAL A 18 -13.802 4.658 -8.770 1.00 0.00 C ATOM 250 CG1 VAL A 18 -12.297 4.517 -8.947 1.00 0.00 C ATOM 251 CG2 VAL A 18 -14.253 6.048 -9.191 1.00 0.00 C ATOM 0 H VAL A 18 -16.259 4.283 -8.569 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.422 3.783 -10.631 1.00 0.00 H new ATOM 0 HB VAL A 18 -14.033 4.517 -7.714 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.789 5.292 -8.373 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.979 3.536 -8.594 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.043 4.622 -10.002 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -13.706 6.797 -8.618 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -14.055 6.188 -10.254 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -15.321 6.156 -9.004 1.00 0.00 H new ATOM 261 N LYS A 19 -14.500 1.652 -8.109 1.00 0.00 N ATOM 262 CA LYS A 19 -14.137 0.306 -7.684 1.00 0.00 C ATOM 263 C LYS A 19 -14.579 -0.709 -8.733 1.00 0.00 C ATOM 264 O LYS A 19 -13.872 -1.673 -9.002 1.00 0.00 O ATOM 265 CB LYS A 19 -14.778 -0.008 -6.321 1.00 0.00 C ATOM 266 CG LYS A 19 -15.330 -1.415 -6.187 1.00 0.00 C ATOM 267 CD LYS A 19 -15.139 -1.952 -4.780 1.00 0.00 C ATOM 268 CE LYS A 19 -15.869 -3.265 -4.578 1.00 0.00 C ATOM 269 NZ LYS A 19 -14.931 -4.362 -4.227 1.00 0.00 N ATOM 0 H LYS A 19 -15.150 2.126 -7.482 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.054 0.245 -7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.034 0.151 -5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.585 0.702 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.391 -1.417 -6.438 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.832 -2.072 -6.900 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.076 -2.093 -4.585 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.501 -1.219 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.610 -3.152 -3.787 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.410 -3.525 -5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.758 -4.953 -5.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.031 -3.957 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.346 -4.945 -3.472 1.00 0.00 H new ATOM 283 N GLU A 20 -15.748 -0.472 -9.324 1.00 0.00 N ATOM 284 CA GLU A 20 -16.257 -1.329 -10.388 1.00 0.00 C ATOM 285 C GLU A 20 -15.298 -1.329 -11.570 1.00 0.00 C ATOM 286 O GLU A 20 -14.874 -2.383 -12.035 1.00 0.00 O ATOM 287 CB GLU A 20 -17.635 -0.858 -10.849 1.00 0.00 C ATOM 288 CG GLU A 20 -18.765 -1.273 -9.925 1.00 0.00 C ATOM 289 CD GLU A 20 -20.100 -0.714 -10.370 1.00 0.00 C ATOM 290 OE1 GLU A 20 -20.403 0.451 -10.030 1.00 0.00 O ATOM 291 OE2 GLU A 20 -20.851 -1.435 -11.058 1.00 0.00 O ATOM 0 H GLU A 20 -16.360 0.308 -9.083 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.344 -2.342 -9.994 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.628 0.229 -10.933 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.829 -1.254 -11.846 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.822 -2.361 -9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.549 -0.931 -8.913 1.00 0.00 H new ATOM 298 N ALA A 21 -14.943 -0.138 -12.042 1.00 0.00 N ATOM 299 CA ALA A 21 -14.021 -0.017 -13.166 1.00 0.00 C ATOM 300 C ALA A 21 -12.652 -0.596 -12.814 1.00 0.00 C ATOM 301 O ALA A 21 -11.975 -1.183 -13.660 1.00 0.00 O ATOM 302 CB ALA A 21 -13.898 1.435 -13.594 1.00 0.00 C ATOM 0 H ALA A 21 -15.276 0.750 -11.667 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.422 -0.591 -14.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.207 1.510 -14.433 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.876 1.810 -13.895 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.523 2.029 -12.761 1.00 0.00 H new ATOM 308 N LEU A 22 -12.252 -0.418 -11.562 1.00 0.00 N ATOM 309 CA LEU A 22 -11.000 -0.968 -11.058 1.00 0.00 C ATOM 310 C LEU A 22 -11.035 -2.495 -11.020 1.00 0.00 C ATOM 311 O LEU A 22 -10.154 -3.155 -11.564 1.00 0.00 O ATOM 312 CB LEU A 22 -10.714 -0.410 -9.663 1.00 0.00 C ATOM 313 CG LEU A 22 -10.126 1.004 -9.641 1.00 0.00 C ATOM 314 CD1 LEU A 22 -10.092 1.544 -8.219 1.00 0.00 C ATOM 315 CD2 LEU A 22 -8.735 1.014 -10.252 1.00 0.00 C ATOM 0 H LEU A 22 -12.784 0.109 -10.869 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.201 -0.672 -11.738 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.641 -0.411 -9.090 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.024 -1.082 -9.153 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.766 1.653 -10.239 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.671 2.550 -8.222 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.105 1.575 -7.817 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.475 0.894 -7.598 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.334 2.027 -10.227 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.083 0.352 -9.683 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.789 0.670 -11.285 1.00 0.00 H new ATOM 327 N GLU A 23 -12.063 -3.055 -10.387 1.00 0.00 N ATOM 328 CA GLU A 23 -12.190 -4.499 -10.252 1.00 0.00 C ATOM 329 C GLU A 23 -12.574 -5.151 -11.578 1.00 0.00 C ATOM 330 O GLU A 23 -12.528 -6.376 -11.715 1.00 0.00 O ATOM 331 CB GLU A 23 -13.210 -4.845 -9.168 1.00 0.00 C ATOM 332 CG GLU A 23 -12.562 -5.395 -7.910 1.00 0.00 C ATOM 333 CD GLU A 23 -13.503 -5.482 -6.724 1.00 0.00 C ATOM 334 OE1 GLU A 23 -14.723 -5.278 -6.891 1.00 0.00 O ATOM 335 OE2 GLU A 23 -13.022 -5.748 -5.602 1.00 0.00 O ATOM 0 H GLU A 23 -12.822 -2.525 -9.958 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.218 -4.894 -9.958 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -13.784 -3.953 -8.916 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.916 -5.578 -9.559 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.166 -6.388 -8.121 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.714 -4.764 -7.644 1.00 0.00 H new ATOM 342 N LYS A 24 -12.958 -4.332 -12.549 1.00 0.00 N ATOM 343 CA LYS A 24 -13.200 -4.820 -13.898 1.00 0.00 C ATOM 344 C LYS A 24 -11.866 -5.128 -14.578 1.00 0.00 C ATOM 345 O LYS A 24 -11.796 -5.943 -15.502 1.00 0.00 O ATOM 346 CB LYS A 24 -14.017 -3.792 -14.701 1.00 0.00 C ATOM 347 CG LYS A 24 -13.296 -3.196 -15.902 1.00 0.00 C ATOM 348 CD LYS A 24 -14.229 -3.048 -17.090 1.00 0.00 C ATOM 349 CE LYS A 24 -13.759 -1.963 -18.043 1.00 0.00 C ATOM 350 NZ LYS A 24 -14.523 -1.984 -19.315 1.00 0.00 N ATOM 0 H LYS A 24 -13.108 -3.330 -12.427 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.783 -5.740 -13.853 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.934 -4.269 -15.046 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.311 -2.982 -14.033 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -12.886 -2.222 -15.636 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.454 -3.832 -16.175 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.293 -3.997 -17.622 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.233 -2.812 -16.737 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.869 -0.988 -17.568 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.698 -2.097 -18.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.175 -1.230 -19.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.398 -2.906 -19.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.532 -1.831 -19.116 1.00 0.00 H new ATOM 364 N VAL A 25 -10.808 -4.482 -14.103 1.00 0.00 N ATOM 365 CA VAL A 25 -9.467 -4.760 -14.586 1.00 0.00 C ATOM 366 C VAL A 25 -9.013 -6.109 -14.038 1.00 0.00 C ATOM 367 O VAL A 25 -8.983 -6.314 -12.822 1.00 0.00 O ATOM 368 CB VAL A 25 -8.473 -3.656 -14.154 1.00 0.00 C ATOM 369 CG1 VAL A 25 -7.078 -3.924 -14.699 1.00 0.00 C ATOM 370 CG2 VAL A 25 -8.967 -2.289 -14.603 1.00 0.00 C ATOM 0 H VAL A 25 -10.856 -3.761 -13.383 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.486 -4.783 -15.676 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.414 -3.666 -13.066 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.403 -3.130 -14.378 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.718 -4.881 -14.322 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.112 -3.953 -15.788 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.256 -1.524 -14.291 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.062 -2.275 -15.689 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.938 -2.087 -14.152 1.00 0.00 H new ATOM 380 N PRO A 26 -8.645 -7.043 -14.923 1.00 0.00 N ATOM 381 CA PRO A 26 -8.341 -8.421 -14.534 1.00 0.00 C ATOM 382 C PRO A 26 -6.938 -8.595 -13.957 1.00 0.00 C ATOM 383 O PRO A 26 -6.221 -9.539 -14.295 1.00 0.00 O ATOM 384 CB PRO A 26 -8.483 -9.178 -15.852 1.00 0.00 C ATOM 385 CG PRO A 26 -8.090 -8.188 -16.896 1.00 0.00 C ATOM 386 CD PRO A 26 -8.516 -6.838 -16.380 1.00 0.00 C ATOM 0 HA PRO A 26 -8.997 -8.773 -13.737 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.839 -10.057 -15.876 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.505 -9.527 -16.001 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.015 -8.215 -17.073 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.575 -8.412 -17.846 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.778 -6.070 -16.612 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.459 -6.519 -16.824 1.00 0.00 H new ATOM 394 N GLY A 27 -6.559 -7.679 -13.090 1.00 0.00 N ATOM 395 CA GLY A 27 -5.322 -7.809 -12.349 1.00 0.00 C ATOM 396 C GLY A 27 -5.566 -7.543 -10.885 1.00 0.00 C ATOM 397 O GLY A 27 -4.651 -7.565 -10.066 1.00 0.00 O ATOM 0 H GLY A 27 -7.091 -6.834 -12.881 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.913 -8.811 -12.482 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.582 -7.109 -12.736 1.00 0.00 H new ATOM 401 N VAL A 28 -6.826 -7.290 -10.572 1.00 0.00 N ATOM 402 CA VAL A 28 -7.248 -6.959 -9.226 1.00 0.00 C ATOM 403 C VAL A 28 -7.765 -8.200 -8.503 1.00 0.00 C ATOM 404 O VAL A 28 -8.527 -8.981 -9.073 1.00 0.00 O ATOM 405 CB VAL A 28 -8.352 -5.885 -9.273 1.00 0.00 C ATOM 406 CG1 VAL A 28 -8.945 -5.641 -7.893 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.803 -4.592 -9.851 1.00 0.00 C ATOM 0 H VAL A 28 -7.587 -7.309 -11.250 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.388 -6.571 -8.679 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.150 -6.250 -9.919 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.721 -4.878 -7.960 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.378 -6.567 -7.514 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.161 -5.303 -7.215 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.593 -3.842 -9.879 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.984 -4.234 -9.228 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.438 -4.772 -10.862 1.00 0.00 H new ATOM 417 N GLN A 29 -7.335 -8.391 -7.262 1.00 0.00 N ATOM 418 CA GLN A 29 -7.830 -9.492 -6.448 1.00 0.00 C ATOM 419 C GLN A 29 -8.985 -9.017 -5.575 1.00 0.00 C ATOM 420 O GLN A 29 -10.009 -9.694 -5.460 1.00 0.00 O ATOM 421 CB GLN A 29 -6.711 -10.070 -5.581 1.00 0.00 C ATOM 422 CG GLN A 29 -6.235 -11.434 -6.045 1.00 0.00 C ATOM 423 CD GLN A 29 -6.523 -12.524 -5.033 1.00 0.00 C ATOM 424 OE1 GLN A 29 -7.417 -12.395 -4.196 1.00 0.00 O ATOM 425 NE2 GLN A 29 -5.765 -13.604 -5.105 1.00 0.00 N ATOM 0 H GLN A 29 -6.646 -7.799 -6.799 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.188 -10.280 -7.111 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.868 -9.379 -5.581 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.061 -10.146 -4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.719 -11.682 -6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.163 -11.395 -6.237 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.035 -13.669 -5.815 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.910 -14.373 -4.451 1.00 0.00 H new ATOM 434 N SER A 30 -8.816 -7.851 -4.961 1.00 0.00 N ATOM 435 CA SER A 30 -9.865 -7.246 -4.149 1.00 0.00 C ATOM 436 C SER A 30 -9.667 -5.734 -4.061 1.00 0.00 C ATOM 437 O SER A 30 -8.582 -5.261 -3.720 1.00 0.00 O ATOM 438 CB SER A 30 -9.873 -7.853 -2.743 1.00 0.00 C ATOM 439 OG SER A 30 -10.390 -9.173 -2.759 1.00 0.00 O ATOM 0 H SER A 30 -7.957 -7.303 -5.011 1.00 0.00 H new ATOM 0 HA SER A 30 -10.824 -7.449 -4.625 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.860 -7.861 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.474 -7.232 -2.079 1.00 0.00 H new ATOM 0 HG SER A 30 -10.396 -9.511 -3.679 1.00 0.00 H new ATOM 445 N ALA A 31 -10.705 -4.984 -4.393 1.00 0.00 N ATOM 446 CA ALA A 31 -10.670 -3.537 -4.267 1.00 0.00 C ATOM 447 C ALA A 31 -11.494 -3.100 -3.063 1.00 0.00 C ATOM 448 O ALA A 31 -12.723 -3.040 -3.125 1.00 0.00 O ATOM 449 CB ALA A 31 -11.189 -2.879 -5.539 1.00 0.00 C ATOM 0 H ALA A 31 -11.584 -5.355 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.638 -3.221 -4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.156 -1.795 -5.428 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.566 -3.176 -6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.217 -3.194 -5.718 1.00 0.00 H new ATOM 455 N LEU A 32 -10.819 -2.812 -1.963 1.00 0.00 N ATOM 456 CA LEU A 32 -11.499 -2.420 -0.737 1.00 0.00 C ATOM 457 C LEU A 32 -11.463 -0.907 -0.563 1.00 0.00 C ATOM 458 O LEU A 32 -10.589 -0.366 0.113 1.00 0.00 O ATOM 459 CB LEU A 32 -10.863 -3.108 0.473 1.00 0.00 C ATOM 460 CG LEU A 32 -10.577 -4.598 0.290 1.00 0.00 C ATOM 461 CD1 LEU A 32 -9.435 -5.034 1.192 1.00 0.00 C ATOM 462 CD2 LEU A 32 -11.828 -5.417 0.571 1.00 0.00 C ATOM 0 H LEU A 32 -9.802 -2.842 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.540 -2.735 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.928 -2.600 0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.522 -2.982 1.332 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.280 -4.770 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.244 -6.098 1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.538 -4.468 0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.703 -4.850 2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.608 -6.476 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.155 -5.242 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.619 -5.121 -0.118 1.00 0.00 H new ATOM 474 N VAL A 33 -12.407 -0.231 -1.192 1.00 0.00 N ATOM 475 CA VAL A 33 -12.491 1.221 -1.105 1.00 0.00 C ATOM 476 C VAL A 33 -13.142 1.657 0.202 1.00 0.00 C ATOM 477 O VAL A 33 -14.132 1.072 0.643 1.00 0.00 O ATOM 478 CB VAL A 33 -13.279 1.827 -2.288 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.348 2.139 -3.447 1.00 0.00 C ATOM 480 CG2 VAL A 33 -14.398 0.897 -2.735 1.00 0.00 C ATOM 0 H VAL A 33 -13.128 -0.662 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.467 1.592 -1.143 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.732 2.758 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.922 2.565 -4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.592 2.854 -3.124 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.862 1.222 -3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -14.936 1.349 -3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -13.974 -0.056 -3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -15.086 0.732 -1.906 1.00 0.00 H new ATOM 490 N SER A 34 -12.565 2.669 0.827 1.00 0.00 N ATOM 491 CA SER A 34 -13.130 3.255 2.027 1.00 0.00 C ATOM 492 C SER A 34 -13.489 4.713 1.762 1.00 0.00 C ATOM 493 O SER A 34 -12.632 5.595 1.837 1.00 0.00 O ATOM 494 CB SER A 34 -12.135 3.143 3.184 1.00 0.00 C ATOM 495 OG SER A 34 -10.980 2.423 2.787 1.00 0.00 O ATOM 0 H SER A 34 -11.696 3.105 0.518 1.00 0.00 H new ATOM 0 HA SER A 34 -14.036 2.716 2.303 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.850 4.139 3.522 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.608 2.643 4.029 1.00 0.00 H new ATOM 0 HG SER A 34 -10.356 2.364 3.540 1.00 0.00 H new ATOM 501 N TYR A 35 -14.755 4.949 1.440 1.00 0.00 N ATOM 502 CA TYR A 35 -15.236 6.278 1.051 1.00 0.00 C ATOM 503 C TYR A 35 -14.963 7.349 2.122 1.00 0.00 C ATOM 504 O TYR A 35 -14.392 8.392 1.806 1.00 0.00 O ATOM 505 CB TYR A 35 -16.734 6.242 0.697 1.00 0.00 C ATOM 506 CG TYR A 35 -17.336 4.850 0.658 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.095 3.994 -0.409 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.147 4.392 1.692 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.641 2.725 -0.446 1.00 0.00 C ATOM 510 CE2 TYR A 35 -18.696 3.125 1.661 1.00 0.00 C ATOM 511 CZ TYR A 35 -18.445 2.299 0.581 1.00 0.00 C ATOM 512 OH TYR A 35 -18.983 1.034 0.553 1.00 0.00 O ATOM 0 H TYR A 35 -15.479 4.230 1.440 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.669 6.562 0.164 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.281 6.841 1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -16.876 6.714 -0.275 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.470 4.326 -1.224 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.351 5.038 2.533 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -17.436 2.071 -1.280 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.317 2.782 2.475 1.00 0.00 H new ATOM 0 HH TYR A 35 -19.526 0.892 1.356 1.00 0.00 H new ATOM 522 N PRO A 36 -15.352 7.132 3.401 1.00 0.00 N ATOM 523 CA PRO A 36 -15.118 8.124 4.461 1.00 0.00 C ATOM 524 C PRO A 36 -13.635 8.330 4.765 1.00 0.00 C ATOM 525 O PRO A 36 -13.246 9.355 5.324 1.00 0.00 O ATOM 526 CB PRO A 36 -15.833 7.538 5.678 1.00 0.00 C ATOM 527 CG PRO A 36 -15.929 6.082 5.406 1.00 0.00 C ATOM 528 CD PRO A 36 -16.057 5.944 3.917 1.00 0.00 C ATOM 0 HA PRO A 36 -15.484 9.108 4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.275 7.732 6.594 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -16.821 7.981 5.806 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.046 5.558 5.771 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -16.790 5.647 5.913 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.603 5.020 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -17.101 5.929 3.603 1.00 0.00 H new ATOM 536 N LYS A 37 -12.815 7.351 4.397 1.00 0.00 N ATOM 537 CA LYS A 37 -11.375 7.438 4.605 1.00 0.00 C ATOM 538 C LYS A 37 -10.692 8.045 3.386 1.00 0.00 C ATOM 539 O LYS A 37 -9.562 8.527 3.471 1.00 0.00 O ATOM 540 CB LYS A 37 -10.791 6.053 4.887 1.00 0.00 C ATOM 541 CG LYS A 37 -9.856 6.022 6.083 1.00 0.00 C ATOM 542 CD LYS A 37 -9.901 4.679 6.790 1.00 0.00 C ATOM 543 CE LYS A 37 -11.209 4.484 7.542 1.00 0.00 C ATOM 544 NZ LYS A 37 -11.278 5.330 8.760 1.00 0.00 N ATOM 0 H LYS A 37 -13.124 6.487 3.952 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.196 8.082 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.607 5.351 5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.251 5.708 4.005 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.837 6.228 5.755 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.131 6.812 6.782 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.778 3.879 6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.066 4.606 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.045 4.724 6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.314 3.436 7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.109 5.060 9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.416 5.194 9.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.357 6.330 8.484 1.00 0.00 H new ATOM 558 N GLY A 38 -11.381 8.010 2.252 1.00 0.00 N ATOM 559 CA GLY A 38 -10.833 8.553 1.027 1.00 0.00 C ATOM 560 C GLY A 38 -9.691 7.720 0.487 1.00 0.00 C ATOM 561 O GLY A 38 -8.812 8.235 -0.199 1.00 0.00 O ATOM 0 H GLY A 38 -12.316 7.612 2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.621 8.615 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.484 9.570 1.208 1.00 0.00 H new ATOM 565 N THR A 39 -9.711 6.429 0.792 1.00 0.00 N ATOM 566 CA THR A 39 -8.623 5.546 0.409 1.00 0.00 C ATOM 567 C THR A 39 -9.139 4.287 -0.281 1.00 0.00 C ATOM 568 O THR A 39 -10.225 3.797 0.021 1.00 0.00 O ATOM 569 CB THR A 39 -7.786 5.141 1.637 1.00 0.00 C ATOM 570 OG1 THR A 39 -7.980 6.095 2.692 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.309 5.059 1.287 1.00 0.00 C ATOM 0 H THR A 39 -10.468 5.973 1.302 1.00 0.00 H new ATOM 0 HA THR A 39 -7.997 6.099 -0.291 1.00 0.00 H new ATOM 0 HB THR A 39 -8.116 4.156 1.967 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.447 5.833 3.472 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.741 4.771 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.161 4.316 0.503 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.964 6.031 0.935 1.00 0.00 H new ATOM 579 N ALA A 40 -8.359 3.788 -1.221 1.00 0.00 N ATOM 580 CA ALA A 40 -8.686 2.563 -1.921 1.00 0.00 C ATOM 581 C ALA A 40 -7.651 1.485 -1.624 1.00 0.00 C ATOM 582 O ALA A 40 -6.499 1.571 -2.069 1.00 0.00 O ATOM 583 CB ALA A 40 -8.772 2.821 -3.420 1.00 0.00 C ATOM 0 H ALA A 40 -7.484 4.219 -1.519 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.657 2.211 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.018 1.893 -3.935 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.546 3.562 -3.618 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.813 3.193 -3.781 1.00 0.00 H new ATOM 589 N GLN A 41 -8.053 0.483 -0.851 1.00 0.00 N ATOM 590 CA GLN A 41 -7.196 -0.659 -0.573 1.00 0.00 C ATOM 591 C GLN A 41 -7.225 -1.614 -1.757 1.00 0.00 C ATOM 592 O GLN A 41 -7.955 -2.609 -1.760 1.00 0.00 O ATOM 593 CB GLN A 41 -7.647 -1.378 0.700 1.00 0.00 C ATOM 594 CG GLN A 41 -6.500 -1.768 1.614 1.00 0.00 C ATOM 595 CD GLN A 41 -6.173 -0.683 2.616 1.00 0.00 C ATOM 596 OE1 GLN A 41 -5.551 0.324 2.278 1.00 0.00 O ATOM 597 NE2 GLN A 41 -6.584 -0.882 3.858 1.00 0.00 N ATOM 0 H GLN A 41 -8.970 0.440 -0.406 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.176 -0.306 -0.418 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.334 -0.733 1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.202 -2.275 0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -6.756 -2.685 2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.616 -1.984 1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.097 -1.731 4.096 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.388 -0.186 4.578 1.00 0.00 H new ATOM 606 N LEU A 42 -6.453 -1.285 -2.774 1.00 0.00 N ATOM 607 CA LEU A 42 -6.427 -2.067 -3.996 1.00 0.00 C ATOM 608 C LEU A 42 -5.424 -3.207 -3.889 1.00 0.00 C ATOM 609 O LEU A 42 -4.214 -3.000 -3.988 1.00 0.00 O ATOM 610 CB LEU A 42 -6.084 -1.169 -5.188 1.00 0.00 C ATOM 611 CG LEU A 42 -7.276 -0.734 -6.046 1.00 0.00 C ATOM 612 CD1 LEU A 42 -8.478 -0.386 -5.179 1.00 0.00 C ATOM 613 CD2 LEU A 42 -6.893 0.451 -6.916 1.00 0.00 C ATOM 0 H LEU A 42 -5.831 -0.476 -2.778 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.417 -2.498 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.581 -0.277 -4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.372 -1.695 -5.825 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.554 -1.570 -6.688 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.309 -0.081 -5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.770 -1.258 -4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.217 0.431 -4.506 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.749 0.750 -7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.587 1.284 -6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.067 0.171 -7.570 1.00 0.00 H new ATOM 625 N ALA A 43 -5.935 -4.406 -3.679 1.00 0.00 N ATOM 626 CA ALA A 43 -5.104 -5.589 -3.610 1.00 0.00 C ATOM 627 C ALA A 43 -4.982 -6.203 -4.992 1.00 0.00 C ATOM 628 O ALA A 43 -5.696 -7.145 -5.339 1.00 0.00 O ATOM 629 CB ALA A 43 -5.677 -6.592 -2.616 1.00 0.00 C ATOM 0 H ALA A 43 -6.931 -4.585 -3.552 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.111 -5.309 -3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.037 -7.474 -2.579 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.725 -6.137 -1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.679 -6.884 -2.930 1.00 0.00 H new ATOM 635 N ILE A 44 -4.115 -5.620 -5.798 1.00 0.00 N ATOM 636 CA ILE A 44 -3.876 -6.113 -7.144 1.00 0.00 C ATOM 637 C ILE A 44 -2.757 -7.150 -7.152 1.00 0.00 C ATOM 638 O ILE A 44 -1.919 -7.187 -6.247 1.00 0.00 O ATOM 639 CB ILE A 44 -3.535 -4.973 -8.139 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.061 -4.555 -8.027 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.458 -3.778 -7.929 1.00 0.00 C ATOM 642 CD1 ILE A 44 -1.746 -3.674 -6.835 1.00 0.00 C ATOM 0 H ILE A 44 -3.562 -4.801 -5.544 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.805 -6.578 -7.473 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.694 -5.353 -9.148 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.445 -5.453 -7.972 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.776 -4.028 -8.938 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -4.201 -2.991 -8.637 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.492 -4.085 -8.087 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.342 -3.403 -6.912 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.684 -3.428 -6.835 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -2.331 -2.757 -6.896 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.996 -4.203 -5.915 1.00 0.00 H new ATOM 654 N VAL A 45 -2.760 -7.990 -8.175 1.00 0.00 N ATOM 655 CA VAL A 45 -1.741 -9.010 -8.343 1.00 0.00 C ATOM 656 C VAL A 45 -0.395 -8.363 -8.666 1.00 0.00 C ATOM 657 O VAL A 45 -0.329 -7.452 -9.497 1.00 0.00 O ATOM 658 CB VAL A 45 -2.132 -9.992 -9.468 1.00 0.00 C ATOM 659 CG1 VAL A 45 -0.978 -10.915 -9.841 1.00 0.00 C ATOM 660 CG2 VAL A 45 -3.358 -10.801 -9.068 1.00 0.00 C ATOM 0 H VAL A 45 -3.468 -7.983 -8.910 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.657 -9.565 -7.409 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.374 -9.400 -10.351 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.295 -11.590 -10.636 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.133 -10.320 -10.186 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.680 -11.496 -8.968 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.619 -11.488 -9.873 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.140 -11.368 -8.163 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.194 -10.127 -8.881 1.00 0.00 H new ATOM 670 N PRO A 46 0.682 -8.804 -7.988 1.00 0.00 N ATOM 671 CA PRO A 46 2.043 -8.318 -8.238 1.00 0.00 C ATOM 672 C PRO A 46 2.378 -8.267 -9.726 1.00 0.00 C ATOM 673 O PRO A 46 2.484 -9.298 -10.393 1.00 0.00 O ATOM 674 CB PRO A 46 2.916 -9.348 -7.524 1.00 0.00 C ATOM 675 CG PRO A 46 2.068 -9.834 -6.401 1.00 0.00 C ATOM 676 CD PRO A 46 0.648 -9.805 -6.905 1.00 0.00 C ATOM 0 HA PRO A 46 2.187 -7.297 -7.884 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.197 -10.163 -8.192 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.841 -8.901 -7.159 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.355 -10.843 -6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.183 -9.198 -5.523 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.333 -10.782 -7.272 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.050 -9.520 -6.118 1.00 0.00 H new ATOM 684 N GLY A 47 2.530 -7.057 -10.234 1.00 0.00 N ATOM 685 CA GLY A 47 2.763 -6.857 -11.646 1.00 0.00 C ATOM 686 C GLY A 47 1.939 -5.707 -12.165 1.00 0.00 C ATOM 687 O GLY A 47 2.385 -4.937 -13.018 1.00 0.00 O ATOM 0 H GLY A 47 2.495 -6.198 -9.685 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.821 -6.661 -11.821 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.513 -7.766 -12.193 1.00 0.00 H new ATOM 691 N THR A 48 0.732 -5.594 -11.640 1.00 0.00 N ATOM 692 CA THR A 48 -0.141 -4.480 -11.959 1.00 0.00 C ATOM 693 C THR A 48 0.298 -3.242 -11.201 1.00 0.00 C ATOM 694 O THR A 48 0.174 -3.166 -9.979 1.00 0.00 O ATOM 695 CB THR A 48 -1.608 -4.807 -11.625 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.776 -6.228 -11.513 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.550 -4.258 -12.687 1.00 0.00 C ATOM 0 H THR A 48 0.332 -6.267 -10.986 1.00 0.00 H new ATOM 0 HA THR A 48 -0.071 -4.293 -13.030 1.00 0.00 H new ATOM 0 HB THR A 48 -1.854 -4.333 -10.675 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.356 -6.543 -10.686 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.579 -4.505 -12.424 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.440 -3.175 -12.746 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.307 -4.701 -13.653 1.00 0.00 H new ATOM 705 N SER A 49 0.833 -2.286 -11.936 1.00 0.00 N ATOM 706 CA SER A 49 1.369 -1.082 -11.344 1.00 0.00 C ATOM 707 C SER A 49 0.260 -0.203 -10.773 1.00 0.00 C ATOM 708 O SER A 49 -0.738 0.062 -11.444 1.00 0.00 O ATOM 709 CB SER A 49 2.166 -0.309 -12.392 1.00 0.00 C ATOM 710 OG SER A 49 2.124 -0.968 -13.652 1.00 0.00 O ATOM 0 H SER A 49 0.907 -2.324 -12.953 1.00 0.00 H new ATOM 0 HA SER A 49 2.025 -1.366 -10.521 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.762 0.699 -12.491 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.201 -0.207 -12.065 1.00 0.00 H new ATOM 0 HG SER A 49 2.640 -0.454 -14.308 1.00 0.00 H new ATOM 716 N PRO A 50 0.410 0.249 -9.518 1.00 0.00 N ATOM 717 CA PRO A 50 -0.533 1.178 -8.893 1.00 0.00 C ATOM 718 C PRO A 50 -0.715 2.456 -9.699 1.00 0.00 C ATOM 719 O PRO A 50 -1.788 3.062 -9.678 1.00 0.00 O ATOM 720 CB PRO A 50 0.101 1.483 -7.533 1.00 0.00 C ATOM 721 CG PRO A 50 0.984 0.318 -7.257 1.00 0.00 C ATOM 722 CD PRO A 50 1.491 -0.141 -8.595 1.00 0.00 C ATOM 0 HA PRO A 50 -1.532 0.748 -8.820 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.669 2.413 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.658 1.597 -6.759 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.809 0.600 -6.602 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.435 -0.478 -6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.434 0.339 -8.854 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.666 -1.217 -8.612 1.00 0.00 H new ATOM 730 N ASP A 51 0.328 2.858 -10.414 1.00 0.00 N ATOM 731 CA ASP A 51 0.256 4.016 -11.298 1.00 0.00 C ATOM 732 C ASP A 51 -0.755 3.772 -12.415 1.00 0.00 C ATOM 733 O ASP A 51 -1.371 4.703 -12.921 1.00 0.00 O ATOM 734 CB ASP A 51 1.640 4.318 -11.883 1.00 0.00 C ATOM 735 CG ASP A 51 1.585 5.122 -13.168 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.201 6.310 -13.114 1.00 0.00 O ATOM 737 OD2 ASP A 51 1.912 4.569 -14.238 1.00 0.00 O ATOM 0 H ASP A 51 1.238 2.397 -10.399 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.075 4.879 -10.719 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.227 4.865 -11.145 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.160 3.379 -12.072 1.00 0.00 H new ATOM 742 N ALA A 52 -0.956 2.506 -12.762 1.00 0.00 N ATOM 743 CA ALA A 52 -1.885 2.151 -13.829 1.00 0.00 C ATOM 744 C ALA A 52 -3.319 2.269 -13.332 1.00 0.00 C ATOM 745 O ALA A 52 -4.229 2.631 -14.077 1.00 0.00 O ATOM 746 CB ALA A 52 -1.606 0.744 -14.342 1.00 0.00 C ATOM 0 H ALA A 52 -0.491 1.712 -12.323 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.745 2.844 -14.658 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.311 0.500 -15.137 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.589 0.693 -14.730 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.719 0.030 -13.526 1.00 0.00 H new ATOM 752 N LEU A 53 -3.502 1.977 -12.054 1.00 0.00 N ATOM 753 CA LEU A 53 -4.803 2.094 -11.418 1.00 0.00 C ATOM 754 C LEU A 53 -5.110 3.565 -11.178 1.00 0.00 C ATOM 755 O LEU A 53 -6.222 4.035 -11.414 1.00 0.00 O ATOM 756 CB LEU A 53 -4.825 1.313 -10.109 1.00 0.00 C ATOM 757 CG LEU A 53 -4.565 -0.185 -10.262 1.00 0.00 C ATOM 758 CD1 LEU A 53 -3.438 -0.631 -9.345 1.00 0.00 C ATOM 759 CD2 LEU A 53 -5.826 -0.984 -9.984 1.00 0.00 C ATOM 0 H LEU A 53 -2.759 1.655 -11.433 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.568 1.673 -12.070 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.076 1.732 -9.437 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.795 1.454 -9.632 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.264 -0.372 -11.293 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.269 -1.701 -9.470 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.527 -0.088 -9.597 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.708 -0.425 -8.309 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.616 -2.047 -10.099 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -6.163 -0.789 -8.966 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.605 -0.690 -10.687 1.00 0.00 H new ATOM 771 N THR A 54 -4.087 4.286 -10.737 1.00 0.00 N ATOM 772 CA THR A 54 -4.166 5.728 -10.577 1.00 0.00 C ATOM 773 C THR A 54 -4.518 6.385 -11.908 1.00 0.00 C ATOM 774 O THR A 54 -5.377 7.262 -11.975 1.00 0.00 O ATOM 775 CB THR A 54 -2.826 6.296 -10.065 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.388 5.559 -8.914 1.00 0.00 O ATOM 777 CG2 THR A 54 -2.954 7.769 -9.709 1.00 0.00 C ATOM 0 H THR A 54 -3.184 3.887 -10.482 1.00 0.00 H new ATOM 0 HA THR A 54 -4.944 5.946 -9.845 1.00 0.00 H new ATOM 0 HB THR A 54 -2.091 6.197 -10.864 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.903 4.758 -9.203 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.994 8.142 -9.351 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.255 8.332 -10.592 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.704 7.891 -8.928 1.00 0.00 H new ATOM 785 N ALA A 55 -3.860 5.930 -12.969 1.00 0.00 N ATOM 786 CA ALA A 55 -4.109 6.437 -14.311 1.00 0.00 C ATOM 787 C ALA A 55 -5.512 6.073 -14.770 1.00 0.00 C ATOM 788 O ALA A 55 -6.170 6.853 -15.452 1.00 0.00 O ATOM 789 CB ALA A 55 -3.076 5.896 -15.289 1.00 0.00 C ATOM 0 H ALA A 55 -3.144 5.205 -12.923 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.025 7.523 -14.285 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.279 6.286 -16.286 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.080 6.206 -14.974 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.128 4.807 -15.308 1.00 0.00 H new ATOM 795 N ALA A 56 -5.959 4.881 -14.394 1.00 0.00 N ATOM 796 CA ALA A 56 -7.304 4.433 -14.724 1.00 0.00 C ATOM 797 C ALA A 56 -8.347 5.327 -14.067 1.00 0.00 C ATOM 798 O ALA A 56 -9.332 5.699 -14.691 1.00 0.00 O ATOM 799 CB ALA A 56 -7.505 2.985 -14.302 1.00 0.00 C ATOM 0 H ALA A 56 -5.409 4.208 -13.860 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.428 4.499 -15.805 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.516 2.669 -14.557 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.785 2.352 -14.820 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.358 2.896 -13.226 1.00 0.00 H new ATOM 805 N VAL A 57 -8.113 5.686 -12.810 1.00 0.00 N ATOM 806 CA VAL A 57 -9.024 6.563 -12.087 1.00 0.00 C ATOM 807 C VAL A 57 -8.915 7.990 -12.611 1.00 0.00 C ATOM 808 O VAL A 57 -9.918 8.697 -12.736 1.00 0.00 O ATOM 809 CB VAL A 57 -8.751 6.555 -10.567 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.759 7.425 -9.832 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.775 5.135 -10.024 1.00 0.00 C ATOM 0 H VAL A 57 -7.301 5.383 -12.272 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.032 6.183 -12.253 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.757 6.970 -10.400 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.547 7.404 -8.763 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.688 8.450 -10.196 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.765 7.045 -10.010 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.580 5.152 -8.952 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.754 4.692 -10.208 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.008 4.542 -10.522 1.00 0.00 H new ATOM 821 N ALA A 58 -7.694 8.410 -12.926 1.00 0.00 N ATOM 822 CA ALA A 58 -7.474 9.740 -13.481 1.00 0.00 C ATOM 823 C ALA A 58 -8.134 9.856 -14.852 1.00 0.00 C ATOM 824 O ALA A 58 -8.814 10.840 -15.147 1.00 0.00 O ATOM 825 CB ALA A 58 -5.988 10.039 -13.580 1.00 0.00 C ATOM 0 H ALA A 58 -6.848 7.853 -12.808 1.00 0.00 H new ATOM 0 HA ALA A 58 -7.927 10.473 -12.813 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -5.844 11.036 -13.996 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.541 9.993 -12.587 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.511 9.303 -14.228 1.00 0.00 H new ATOM 831 N GLY A 59 -7.943 8.828 -15.673 1.00 0.00 N ATOM 832 CA GLY A 59 -8.527 8.803 -16.998 1.00 0.00 C ATOM 833 C GLY A 59 -10.013 8.510 -16.971 1.00 0.00 C ATOM 834 O GLY A 59 -10.706 8.693 -17.970 1.00 0.00 O ATOM 0 H GLY A 59 -7.388 8.005 -15.439 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.358 9.764 -17.484 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.022 8.048 -17.600 1.00 0.00 H new ATOM 838 N LEU A 60 -10.507 8.052 -15.825 1.00 0.00 N ATOM 839 CA LEU A 60 -11.940 7.820 -15.648 1.00 0.00 C ATOM 840 C LEU A 60 -12.686 9.145 -15.510 1.00 0.00 C ATOM 841 O LEU A 60 -13.919 9.183 -15.498 1.00 0.00 O ATOM 842 CB LEU A 60 -12.187 6.967 -14.401 1.00 0.00 C ATOM 843 CG LEU A 60 -12.795 5.581 -14.643 1.00 0.00 C ATOM 844 CD1 LEU A 60 -12.270 4.968 -15.933 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.497 4.672 -13.462 1.00 0.00 C ATOM 0 H LEU A 60 -9.940 7.834 -15.006 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.310 7.293 -16.528 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.239 6.839 -13.879 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.847 7.519 -13.732 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.875 5.692 -14.743 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -12.719 3.985 -16.078 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.528 5.612 -16.773 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.186 4.867 -15.873 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -12.932 3.689 -13.641 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.418 4.575 -13.341 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.927 5.100 -12.556 1.00 0.00 H new ATOM 857 N GLY A 61 -11.930 10.230 -15.408 1.00 0.00 N ATOM 858 CA GLY A 61 -12.523 11.537 -15.232 1.00 0.00 C ATOM 859 C GLY A 61 -12.510 11.961 -13.785 1.00 0.00 C ATOM 860 O GLY A 61 -13.138 12.951 -13.410 1.00 0.00 O ATOM 0 H GLY A 61 -10.911 10.226 -15.445 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -11.979 12.268 -15.831 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.549 11.524 -15.599 1.00 0.00 H new ATOM 864 N TYR A 62 -11.793 11.203 -12.966 1.00 0.00 N ATOM 865 CA TYR A 62 -11.713 11.482 -11.543 1.00 0.00 C ATOM 866 C TYR A 62 -10.268 11.742 -11.138 1.00 0.00 C ATOM 867 O TYR A 62 -9.453 12.152 -11.964 1.00 0.00 O ATOM 868 CB TYR A 62 -12.304 10.316 -10.744 1.00 0.00 C ATOM 869 CG TYR A 62 -13.720 9.983 -11.151 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.754 10.879 -10.918 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.021 8.784 -11.785 1.00 0.00 C ATOM 872 CE1 TYR A 62 -16.048 10.589 -11.300 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.312 8.488 -12.173 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.321 9.395 -11.931 1.00 0.00 C ATOM 875 OH TYR A 62 -17.609 9.108 -12.323 1.00 0.00 O ATOM 0 H TYR A 62 -11.258 10.388 -13.266 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.294 12.377 -11.323 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.676 9.435 -10.878 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.285 10.563 -9.682 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -14.542 11.819 -10.430 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.232 8.072 -11.977 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.842 11.294 -11.105 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -15.530 7.551 -12.663 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.631 8.228 -12.754 1.00 0.00 H new ATOM 885 N LYS A 63 -9.947 11.499 -9.879 1.00 0.00 N ATOM 886 CA LYS A 63 -8.611 11.776 -9.379 1.00 0.00 C ATOM 887 C LYS A 63 -8.210 10.780 -8.300 1.00 0.00 C ATOM 888 O LYS A 63 -9.004 10.456 -7.411 1.00 0.00 O ATOM 889 CB LYS A 63 -8.537 13.200 -8.823 1.00 0.00 C ATOM 890 CG LYS A 63 -7.383 14.015 -9.386 1.00 0.00 C ATOM 891 CD LYS A 63 -7.871 15.052 -10.384 1.00 0.00 C ATOM 892 CE LYS A 63 -7.274 14.820 -11.761 1.00 0.00 C ATOM 893 NZ LYS A 63 -8.318 14.591 -12.796 1.00 0.00 N ATOM 0 H LYS A 63 -10.589 11.112 -9.187 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.915 11.678 -10.212 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.473 13.714 -9.039 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.442 13.153 -7.738 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.855 14.512 -8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.668 13.350 -9.870 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -8.959 15.015 -10.446 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.605 16.049 -10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.669 15.682 -12.042 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.606 13.960 -11.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.872 14.539 -13.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.813 13.698 -12.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.000 15.376 -12.781 1.00 0.00 H new ATOM 907 N ALA A 64 -6.983 10.295 -8.399 1.00 0.00 N ATOM 908 CA ALA A 64 -6.407 9.410 -7.398 1.00 0.00 C ATOM 909 C ALA A 64 -4.907 9.644 -7.315 1.00 0.00 C ATOM 910 O ALA A 64 -4.328 10.265 -8.207 1.00 0.00 O ATOM 911 CB ALA A 64 -6.699 7.954 -7.735 1.00 0.00 C ATOM 0 H ALA A 64 -6.357 10.504 -9.177 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.859 9.630 -6.431 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.259 7.309 -6.974 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.777 7.797 -7.765 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.270 7.712 -8.707 1.00 0.00 H new ATOM 917 N THR A 65 -4.284 9.185 -6.242 1.00 0.00 N ATOM 918 CA THR A 65 -2.839 9.309 -6.092 1.00 0.00 C ATOM 919 C THR A 65 -2.279 8.195 -5.214 1.00 0.00 C ATOM 920 O THR A 65 -2.905 7.790 -4.233 1.00 0.00 O ATOM 921 CB THR A 65 -2.441 10.670 -5.490 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.555 11.576 -5.518 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.272 11.275 -6.255 1.00 0.00 C ATOM 0 H THR A 65 -4.753 8.724 -5.462 1.00 0.00 H new ATOM 0 HA THR A 65 -2.415 9.230 -7.093 1.00 0.00 H new ATOM 0 HB THR A 65 -2.139 10.506 -4.456 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.287 12.436 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.007 12.236 -5.814 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.416 10.603 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.556 11.420 -7.297 1.00 0.00 H new ATOM 931 N LEU A 66 -1.106 7.693 -5.586 1.00 0.00 N ATOM 932 CA LEU A 66 -0.423 6.664 -4.810 1.00 0.00 C ATOM 933 C LEU A 66 0.214 7.275 -3.565 1.00 0.00 C ATOM 934 O LEU A 66 1.234 7.959 -3.650 1.00 0.00 O ATOM 935 CB LEU A 66 0.645 5.962 -5.663 1.00 0.00 C ATOM 936 CG LEU A 66 0.921 6.598 -7.027 1.00 0.00 C ATOM 937 CD1 LEU A 66 2.105 7.550 -6.946 1.00 0.00 C ATOM 938 CD2 LEU A 66 1.171 5.521 -8.070 1.00 0.00 C ATOM 0 H LEU A 66 -0.606 7.985 -6.426 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.159 5.922 -4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 66 1.577 5.936 -5.098 1.00 0.00 H new ATOM 0 HB3 LEU A 66 0.338 4.928 -5.819 1.00 0.00 H new ATOM 0 HG LEU A 66 0.043 7.172 -7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.285 7.992 -7.926 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.888 8.340 -6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.992 7.002 -6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.366 5.988 -9.036 1.00 0.00 H new ATOM 0 HD22 LEU A 66 2.033 4.923 -7.776 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.293 4.879 -8.148 1.00 0.00 H new ATOM 950 N ALA A 67 -0.406 7.051 -2.418 1.00 0.00 N ATOM 951 CA ALA A 67 0.109 7.573 -1.164 1.00 0.00 C ATOM 952 C ALA A 67 -0.256 6.648 -0.015 1.00 0.00 C ATOM 953 O ALA A 67 -1.223 6.890 0.706 1.00 0.00 O ATOM 954 CB ALA A 67 -0.431 8.975 -0.912 1.00 0.00 C ATOM 0 H ALA A 67 -1.267 6.511 -2.330 1.00 0.00 H new ATOM 0 HA ALA A 67 1.196 7.628 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.036 9.353 0.031 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.124 9.634 -1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.519 8.942 -0.863 1.00 0.00 H new ATOM 960 N ASP A 68 0.504 5.572 0.139 1.00 0.00 N ATOM 961 CA ASP A 68 0.243 4.619 1.210 1.00 0.00 C ATOM 962 C ASP A 68 0.737 5.162 2.542 1.00 0.00 C ATOM 963 O ASP A 68 1.757 5.854 2.596 1.00 0.00 O ATOM 964 CB ASP A 68 0.907 3.262 0.954 1.00 0.00 C ATOM 965 CG ASP A 68 2.025 3.310 -0.061 1.00 0.00 C ATOM 966 OD1 ASP A 68 3.136 3.731 0.310 1.00 0.00 O ATOM 967 OD2 ASP A 68 1.794 2.961 -1.232 1.00 0.00 O ATOM 0 H ASP A 68 1.298 5.338 -0.457 1.00 0.00 H new ATOM 0 HA ASP A 68 -0.837 4.474 1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 68 1.300 2.877 1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 68 0.150 2.556 0.613 1.00 0.00 H new ATOM 972 N ALA A 69 0.002 4.847 3.607 1.00 0.00 N ATOM 973 CA ALA A 69 0.392 5.206 4.970 1.00 0.00 C ATOM 974 C ALA A 69 0.636 6.707 5.105 1.00 0.00 C ATOM 975 O ALA A 69 -0.316 7.482 4.880 1.00 0.00 O ATOM 976 CB ALA A 69 1.621 4.413 5.396 1.00 0.00 C ATOM 977 OXT ALA A 69 1.770 7.109 5.442 1.00 0.00 O ATOM 0 H ALA A 69 -0.879 4.337 3.550 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.433 4.950 5.635 1.00 0.00 H new ATOM 0 HB1 ALA A 69 1.899 4.691 6.413 1.00 0.00 H new ATOM 0 HB2 ALA A 69 1.397 3.347 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 69 2.448 4.633 4.721 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -19.129 11.207 -4.065 1.00 0.00 HG2+