USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 37 TPO H : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0536 X(o=-0.054,f=-0.12) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 34 TYR OH : rot 123:sc= 1.01 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 102:sc= 0.828 USER MOD Single : A 44 SER OG : rot 143:sc= 0.00857 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 105:sc= 0.454 USER MOD Single : A 54 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.300 -0.927 -0.898 1.00 0.00 N ATOM 2 CA PRO A 18 1.691 -0.797 -0.480 1.00 0.00 C ATOM 3 C PRO A 18 2.156 0.651 -0.562 1.00 0.00 C ATOM 4 O PRO A 18 1.664 1.426 -1.382 1.00 0.00 O ATOM 5 CB PRO A 18 2.458 -1.705 -1.446 1.00 0.00 C ATOM 6 CG PRO A 18 1.637 -1.702 -2.690 1.00 0.00 C ATOM 7 CD PRO A 18 0.207 -1.627 -2.224 1.00 0.00 C ATOM 0 HA PRO A 18 1.849 -1.085 0.559 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.463 -1.327 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.566 -2.712 -1.044 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.889 -0.852 -3.325 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.812 -2.603 -3.279 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.414 -1.072 -2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.234 -2.619 -2.123 1.00 0.00 H new ATOM 17 N THR A 19 3.107 1.011 0.293 1.00 0.00 N ATOM 18 CA THR A 19 3.623 2.374 0.336 1.00 0.00 C ATOM 19 C THR A 19 5.146 2.389 0.287 1.00 0.00 C ATOM 20 O THR A 19 5.805 1.572 0.930 1.00 0.00 O ATOM 21 CB THR A 19 3.154 3.116 1.601 1.00 0.00 C ATOM 22 OG1 THR A 19 1.721 3.148 1.636 1.00 0.00 O ATOM 23 CG2 THR A 19 3.689 4.540 1.615 1.00 0.00 C ATOM 0 H THR A 19 3.537 0.377 0.966 1.00 0.00 H new ATOM 0 HA THR A 19 3.229 2.886 -0.542 1.00 0.00 H new ATOM 0 HB THR A 19 3.535 2.587 2.475 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.424 3.619 2.442 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.347 5.048 2.516 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.779 4.519 1.601 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.325 5.074 0.737 1.00 0.00 H new ATOM 31 N ARG A 20 5.699 3.322 -0.479 1.00 0.00 N ATOM 32 CA ARG A 20 7.145 3.431 -0.630 1.00 0.00 C ATOM 33 C ARG A 20 7.616 4.861 -0.402 1.00 0.00 C ATOM 34 O ARG A 20 7.027 5.810 -0.920 1.00 0.00 O ATOM 35 CB ARG A 20 7.624 2.894 -1.971 1.00 0.00 C ATOM 36 CG ARG A 20 7.382 1.409 -2.188 1.00 0.00 C ATOM 37 CD ARG A 20 8.174 0.523 -1.295 1.00 0.00 C ATOM 38 NE ARG A 20 7.986 -0.898 -1.537 1.00 0.00 N ATOM 39 CZ ARG A 20 7.019 -1.648 -0.974 1.00 0.00 C ATOM 40 NH1 ARG A 20 6.174 -1.129 -0.113 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.956 -2.930 -1.295 1.00 0.00 N ATOM 0 H ARG A 20 5.167 4.015 -1.006 1.00 0.00 H new ATOM 0 HA ARG A 20 7.596 2.804 0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.127 3.449 -2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.692 3.091 -2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.322 1.200 -2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.614 1.163 -3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.231 0.762 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.910 0.741 -0.260 1.00 0.00 H new ATOM 0 HE ARG A 20 8.631 -1.359 -2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.244 -0.143 0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.448 -1.712 0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.629 -3.325 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.235 -3.524 -0.885 1.00 0.00 H new ATOM 55 N THR A 21 8.683 5.011 0.376 1.00 0.00 N ATOM 56 CA THR A 21 9.222 6.328 0.693 1.00 0.00 C ATOM 57 C THR A 21 10.397 6.675 -0.211 1.00 0.00 C ATOM 58 O THR A 21 11.391 5.950 -0.261 1.00 0.00 O ATOM 59 CB THR A 21 9.675 6.414 2.162 1.00 0.00 C ATOM 60 OG1 THR A 21 8.555 6.174 3.025 1.00 0.00 O ATOM 61 CG2 THR A 21 10.256 7.787 2.461 1.00 0.00 C ATOM 0 H THR A 21 9.192 4.235 0.799 1.00 0.00 H new ATOM 0 HA THR A 21 8.417 7.044 0.528 1.00 0.00 H new ATOM 0 HB THR A 21 10.443 5.660 2.335 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.845 6.227 3.960 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.571 7.830 3.504 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.115 7.967 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.499 8.550 2.279 1.00 0.00 H new ATOM 69 N VAL A 22 10.278 7.789 -0.926 1.00 0.00 N ATOM 70 CA VAL A 22 11.345 8.252 -1.806 1.00 0.00 C ATOM 71 C VAL A 22 11.748 9.684 -1.477 1.00 0.00 C ATOM 72 O VAL A 22 10.910 10.585 -1.457 1.00 0.00 O ATOM 73 CB VAL A 22 10.931 8.174 -3.287 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.026 8.739 -4.178 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.617 6.737 -3.677 1.00 0.00 C ATOM 0 H VAL A 22 9.453 8.388 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 22 12.196 7.591 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 22 10.031 8.774 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.715 8.675 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.206 9.782 -3.916 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.942 8.166 -4.037 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.326 6.700 -4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.500 6.117 -3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.799 6.363 -3.061 1.00 0.00 H new ATOM 85 N ALA A 23 13.036 9.886 -1.219 1.00 0.00 N ATOM 86 CA ALA A 23 13.564 11.221 -0.959 1.00 0.00 C ATOM 87 C ALA A 23 13.935 11.928 -2.256 1.00 0.00 C ATOM 88 O ALA A 23 14.392 11.298 -3.209 1.00 0.00 O ATOM 89 CB ALA A 23 14.768 11.142 -0.032 1.00 0.00 C ATOM 0 H ALA A 23 13.734 9.143 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 23 12.783 11.804 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.151 12.146 0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.470 10.687 0.913 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.546 10.537 -0.497 1.00 0.00 H new ATOM 95 N ILE A 24 13.733 13.241 -2.286 1.00 0.00 N ATOM 96 CA ILE A 24 14.032 14.036 -3.470 1.00 0.00 C ATOM 97 C ILE A 24 14.421 15.460 -3.096 1.00 0.00 C ATOM 98 O ILE A 24 13.899 16.023 -2.134 1.00 0.00 O ATOM 99 CB ILE A 24 12.836 14.078 -4.440 1.00 0.00 C ATOM 100 CG1 ILE A 24 13.252 14.702 -5.774 1.00 0.00 C ATOM 101 CG2 ILE A 24 11.681 14.852 -3.824 1.00 0.00 C ATOM 102 CD1 ILE A 24 14.205 13.846 -6.579 1.00 0.00 C ATOM 0 H ILE A 24 13.363 13.778 -1.502 1.00 0.00 H new ATOM 0 HA ILE A 24 14.874 13.553 -3.967 1.00 0.00 H new ATOM 0 HB ILE A 24 12.504 13.057 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.359 14.893 -6.369 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.720 15.668 -5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.844 14.873 -4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.370 14.367 -2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.000 15.872 -3.610 1.00 0.00 H new ATOM 0 HD11 ILE A 24 14.453 14.355 -7.510 1.00 0.00 H new ATOM 0 HD12 ILE A 24 15.115 13.676 -6.004 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.734 12.889 -6.803 1.00 0.00 H new ATOM 114 N SER A 25 15.342 16.038 -3.861 1.00 0.00 N ATOM 115 CA SER A 25 15.779 17.409 -3.630 1.00 0.00 C ATOM 116 C SER A 25 14.613 18.385 -3.735 1.00 0.00 C ATOM 117 O SER A 25 14.323 19.123 -2.795 1.00 0.00 O ATOM 118 CB SER A 25 16.871 17.782 -4.613 1.00 0.00 C ATOM 119 OG SER A 25 18.045 17.048 -4.400 1.00 0.00 O ATOM 0 H SER A 25 15.800 15.577 -4.647 1.00 0.00 H new ATOM 0 HA SER A 25 16.177 17.472 -2.617 1.00 0.00 H new ATOM 0 HB2 SER A 25 16.517 17.611 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 25 17.089 18.846 -4.526 1.00 0.00 H new ATOM 0 HG SER A 25 18.722 17.317 -5.055 1.00 0.00 H new ATOM 125 N ASP A 26 13.949 18.382 -4.886 1.00 0.00 N ATOM 126 CA ASP A 26 12.833 19.288 -5.129 1.00 0.00 C ATOM 127 C ASP A 26 11.728 18.601 -5.923 1.00 0.00 C ATOM 128 O ASP A 26 11.962 17.587 -6.581 1.00 0.00 O ATOM 129 CB ASP A 26 13.309 20.540 -5.867 1.00 0.00 C ATOM 130 CG ASP A 26 14.021 21.557 -4.985 1.00 0.00 C ATOM 131 OD1 ASP A 26 13.382 22.124 -4.130 1.00 0.00 O ATOM 132 OD2 ASP A 26 15.222 21.646 -5.065 1.00 0.00 O ATOM 0 H ASP A 26 14.165 17.761 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 26 12.426 19.581 -4.161 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.982 20.240 -6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.449 21.021 -6.334 1.00 0.00 H new ATOM 137 N ALA A 27 10.524 19.159 -5.855 1.00 0.00 N ATOM 138 CA ALA A 27 9.394 18.635 -6.614 1.00 0.00 C ATOM 139 C ALA A 27 9.623 18.781 -8.113 1.00 0.00 C ATOM 140 O ALA A 27 9.075 18.021 -8.911 1.00 0.00 O ATOM 141 CB ALA A 27 8.109 19.336 -6.200 1.00 0.00 C ATOM 0 H ALA A 27 10.305 19.974 -5.282 1.00 0.00 H new ATOM 0 HA ALA A 27 9.301 17.572 -6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.274 18.935 -6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.931 19.171 -5.137 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.200 20.405 -6.391 1.00 0.00 H new ATOM 147 N ALA A 28 10.434 19.764 -8.490 1.00 0.00 N ATOM 148 CA ALA A 28 10.799 19.962 -9.888 1.00 0.00 C ATOM 149 C ALA A 28 11.566 18.765 -10.432 1.00 0.00 C ATOM 150 O ALA A 28 11.609 18.540 -11.642 1.00 0.00 O ATOM 151 CB ALA A 28 11.615 21.236 -10.047 1.00 0.00 C ATOM 0 H ALA A 28 10.851 20.436 -7.846 1.00 0.00 H new ATOM 0 HA ALA A 28 9.880 20.060 -10.466 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.880 21.370 -11.096 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.027 22.089 -9.709 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.524 21.163 -9.450 1.00 0.00 H new ATOM 157 N GLN A 29 12.173 17.998 -9.532 1.00 0.00 N ATOM 158 CA GLN A 29 13.015 16.875 -9.925 1.00 0.00 C ATOM 159 C GLN A 29 12.226 15.572 -9.935 1.00 0.00 C ATOM 160 O GLN A 29 12.786 14.497 -10.150 1.00 0.00 O ATOM 161 CB GLN A 29 14.212 16.746 -8.980 1.00 0.00 C ATOM 162 CG GLN A 29 15.076 17.994 -8.896 1.00 0.00 C ATOM 163 CD GLN A 29 15.675 18.375 -10.237 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.232 17.531 -10.945 1.00 0.00 O ATOM 165 NE2 GLN A 29 15.568 19.650 -10.592 1.00 0.00 N ATOM 0 H GLN A 29 12.097 18.134 -8.524 1.00 0.00 H new ATOM 0 HA GLN A 29 13.375 17.069 -10.935 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.848 16.502 -7.982 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.831 15.910 -9.307 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.476 18.823 -8.520 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.878 17.829 -8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.099 20.313 -9.975 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.955 19.966 -11.481 1.00 0.00 H new ATOM 174 N LEU A 30 10.922 15.674 -9.701 1.00 0.00 N ATOM 175 CA LEU A 30 10.049 14.506 -9.702 1.00 0.00 C ATOM 176 C LEU A 30 9.365 14.331 -11.051 1.00 0.00 C ATOM 177 O LEU A 30 8.746 15.261 -11.569 1.00 0.00 O ATOM 178 CB LEU A 30 9.006 14.622 -8.584 1.00 0.00 C ATOM 179 CG LEU A 30 9.562 14.524 -7.158 1.00 0.00 C ATOM 180 CD1 LEU A 30 8.438 14.696 -6.146 1.00 0.00 C ATOM 181 CD2 LEU A 30 10.253 13.181 -6.974 1.00 0.00 C ATOM 0 H LEU A 30 10.446 16.555 -9.508 1.00 0.00 H new ATOM 0 HA LEU A 30 10.664 13.624 -9.521 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.488 15.575 -8.690 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.261 13.838 -8.721 1.00 0.00 H new ATOM 0 HG LEU A 30 10.290 15.319 -6.996 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.843 14.625 -5.137 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.972 15.672 -6.282 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.693 13.915 -6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.648 13.111 -5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.536 12.377 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.071 13.091 -7.689 1.00 0.00 H new ATOM 193 N PRO A 31 9.478 13.134 -11.617 1.00 0.00 N ATOM 194 CA PRO A 31 8.752 12.788 -12.833 1.00 0.00 C ATOM 195 C PRO A 31 7.256 13.020 -12.665 1.00 0.00 C ATOM 196 O PRO A 31 6.678 12.686 -11.630 1.00 0.00 O ATOM 197 CB PRO A 31 9.085 11.310 -13.060 1.00 0.00 C ATOM 198 CG PRO A 31 10.368 11.102 -12.332 1.00 0.00 C ATOM 199 CD PRO A 31 10.286 11.986 -11.116 1.00 0.00 C ATOM 0 HA PRO A 31 9.038 13.404 -13.686 1.00 0.00 H new ATOM 0 HB2 PRO A 31 8.299 10.662 -12.673 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.190 11.085 -14.121 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.495 10.057 -12.050 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.221 11.370 -12.955 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.803 11.483 -10.278 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.272 12.300 -10.774 1.00 0.00 H new ATOM 207 N HIS A 32 6.633 13.593 -13.689 1.00 0.00 N ATOM 208 CA HIS A 32 5.192 13.817 -13.680 1.00 0.00 C ATOM 209 C HIS A 32 4.439 12.576 -14.143 1.00 0.00 C ATOM 210 O HIS A 32 4.983 11.739 -14.862 1.00 0.00 O ATOM 211 CB HIS A 32 4.824 15.012 -14.567 1.00 0.00 C ATOM 212 CG HIS A 32 5.113 16.339 -13.936 1.00 0.00 C ATOM 213 ND1 HIS A 32 4.298 16.898 -12.973 1.00 0.00 N ATOM 214 CD2 HIS A 32 6.123 17.219 -14.131 1.00 0.00 C ATOM 215 CE1 HIS A 32 4.797 18.064 -12.603 1.00 0.00 C ATOM 216 NE2 HIS A 32 5.903 18.282 -13.291 1.00 0.00 N ATOM 0 H HIS A 32 7.104 13.911 -14.536 1.00 0.00 H new ATOM 0 HA HIS A 32 4.899 14.035 -12.653 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.372 14.939 -15.506 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.763 14.959 -14.812 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.948 17.106 -14.819 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.372 18.727 -11.863 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.498 19.107 -13.211 1.00 0.00 H new ATOM 224 N ASP A 33 3.183 12.462 -13.724 1.00 0.00 N ATOM 225 CA ASP A 33 2.570 13.465 -12.860 1.00 0.00 C ATOM 226 C ASP A 33 2.682 13.069 -11.393 1.00 0.00 C ATOM 227 O ASP A 33 3.193 11.998 -11.066 1.00 0.00 O ATOM 228 CB ASP A 33 1.101 13.672 -13.238 1.00 0.00 C ATOM 229 CG ASP A 33 0.211 12.460 -12.994 1.00 0.00 C ATOM 230 OD1 ASP A 33 0.651 11.548 -12.335 1.00 0.00 O ATOM 231 OD2 ASP A 33 -0.946 12.522 -13.332 1.00 0.00 O ATOM 0 H ASP A 33 2.569 11.685 -13.969 1.00 0.00 H new ATOM 0 HA ASP A 33 3.108 14.402 -13.003 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.708 14.516 -12.671 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.045 13.942 -14.292 1.00 0.00 H new ATOM 236 N TYR A 34 2.201 13.940 -10.512 1.00 0.00 N ATOM 237 CA TYR A 34 2.120 13.627 -9.091 1.00 0.00 C ATOM 238 C TYR A 34 1.219 14.614 -8.360 1.00 0.00 C ATOM 239 O TYR A 34 0.782 15.612 -8.933 1.00 0.00 O ATOM 240 CB TYR A 34 3.516 13.626 -8.462 1.00 0.00 C ATOM 241 CG TYR A 34 4.261 14.932 -8.620 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.034 15.990 -7.751 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.190 15.103 -9.635 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.710 17.187 -7.891 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.874 16.294 -9.783 1.00 0.00 C ATOM 246 CZ TYR A 34 5.631 17.334 -8.909 1.00 0.00 C ATOM 247 OH TYR A 34 6.309 18.522 -9.052 1.00 0.00 O ATOM 0 H TYR A 34 1.861 14.870 -10.758 1.00 0.00 H new ATOM 0 HA TYR A 34 1.686 12.632 -8.994 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.425 13.397 -7.400 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.105 12.826 -8.911 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.317 15.876 -6.952 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.382 14.292 -10.321 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.519 18.002 -7.209 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.595 16.411 -10.578 1.00 0.00 H new ATOM 0 HH TYR A 34 7.274 18.354 -9.019 1.00 0.00 H new ATOM 257 N CYS A 35 0.944 14.329 -7.091 1.00 0.00 N ATOM 258 CA CYS A 35 0.042 15.156 -6.299 1.00 0.00 C ATOM 259 C CYS A 35 0.780 15.833 -5.151 1.00 0.00 C ATOM 260 O CYS A 35 1.750 15.293 -4.619 1.00 0.00 O ATOM 261 CB CYS A 35 -0.966 14.138 -5.763 1.00 0.00 C ATOM 262 SG CYS A 35 -1.911 13.276 -7.042 1.00 0.00 S ATOM 0 H CYS A 35 1.334 13.531 -6.589 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.413 15.963 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.434 13.400 -5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.661 14.649 -5.097 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.732 12.437 -6.484 1.00 0.00 H new ATOM 268 N THR A 36 0.316 17.021 -4.775 1.00 0.00 N ATOM 269 CA THR A 36 0.914 17.762 -3.672 1.00 0.00 C ATOM 270 C THR A 36 -0.131 18.583 -2.928 1.00 0.00 C ATOM 271 O THR A 36 -1.094 19.065 -3.525 1.00 0.00 O ATOM 272 CB THR A 36 2.034 18.699 -4.161 1.00 0.00 C ATOM 273 OG1 THR A 36 2.676 19.310 -3.036 1.00 0.00 O ATOM 274 CG2 THR A 36 1.465 19.782 -5.067 1.00 0.00 C ATOM 0 H THR A 36 -0.473 17.491 -5.219 1.00 0.00 H new ATOM 0 HA THR A 36 1.341 17.023 -2.994 1.00 0.00 H new ATOM 0 HB THR A 36 2.758 18.111 -4.725 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.389 19.904 -3.349 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.270 20.435 -5.403 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.988 19.320 -5.931 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.729 20.368 -4.516 1.00 0.00 H new HETATM 282 N TPO A 37 0.063 18.739 -1.623 1.00 0.00 N HETATM 283 CA TPO A 37 -0.832 19.549 -0.806 1.00 0.00 C HETATM 284 CB TPO A 37 -1.375 18.755 0.395 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.875 17.389 -0.052 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.337 18.585 1.369 1.00 0.00 O HETATM 287 P TPO A 37 -0.701 18.345 2.923 1.00 0.00 P HETATM 288 O1P TPO A 37 0.638 18.203 3.692 1.00 0.00 O HETATM 289 O2P TPO A 37 -1.546 17.047 3.003 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.506 19.581 3.403 1.00 0.00 O HETATM 291 C TPO A 37 -0.130 20.802 -0.297 1.00 0.00 C HETATM 292 O TPO A 37 1.098 20.883 -0.303 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.673 17.515 -0.783 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -1.055 16.831 -0.503 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -2.255 16.841 0.810 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.205 19.310 0.833 1.00 0.00 H new HETATM 0 HA TPO A 37 -1.666 19.837 -1.446 1.00 0.00 H new ATOM 299 N PRO A 38 -0.917 21.777 0.142 1.00 0.00 N ATOM 300 CA PRO A 38 -0.378 23.065 0.566 1.00 0.00 C ATOM 301 C PRO A 38 0.639 22.894 1.686 1.00 0.00 C ATOM 302 O PRO A 38 1.564 23.695 1.825 1.00 0.00 O ATOM 303 CB PRO A 38 -1.610 23.855 1.020 1.00 0.00 C ATOM 304 CG PRO A 38 -2.736 23.271 0.237 1.00 0.00 C ATOM 305 CD PRO A 38 -2.420 21.803 0.117 1.00 0.00 C ATOM 0 HA PRO A 38 0.164 23.579 -0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.776 23.751 2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.496 24.920 0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.689 23.428 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.815 23.737 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.847 21.230 0.940 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.816 21.379 -0.806 1.00 0.00 H new ATOM 313 N GLY A 39 0.462 21.848 2.485 1.00 0.00 N ATOM 314 CA GLY A 39 1.352 21.584 3.610 1.00 0.00 C ATOM 315 C GLY A 39 2.763 21.264 3.134 1.00 0.00 C ATOM 316 O GLY A 39 3.734 21.467 3.861 1.00 0.00 O ATOM 0 H GLY A 39 -0.290 21.168 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.376 22.452 4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.965 20.750 4.195 1.00 0.00 H new ATOM 320 N GLY A 40 2.869 20.762 1.908 1.00 0.00 N ATOM 321 CA GLY A 40 4.166 20.490 1.300 1.00 0.00 C ATOM 322 C GLY A 40 4.413 18.993 1.176 1.00 0.00 C ATOM 323 O GLY A 40 5.525 18.560 0.876 1.00 0.00 O ATOM 0 H GLY A 40 2.071 20.535 1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.212 20.952 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.954 20.943 1.901 1.00 0.00 H new ATOM 327 N THR A 41 3.368 18.205 1.407 1.00 0.00 N ATOM 328 CA THR A 41 3.453 16.757 1.260 1.00 0.00 C ATOM 329 C THR A 41 3.209 16.333 -0.182 1.00 0.00 C ATOM 330 O THR A 41 2.207 16.712 -0.789 1.00 0.00 O ATOM 331 CB THR A 41 2.444 16.036 2.175 1.00 0.00 C ATOM 332 OG1 THR A 41 2.739 16.337 3.545 1.00 0.00 O ATOM 333 CG2 THR A 41 2.513 14.532 1.963 1.00 0.00 C ATOM 0 H THR A 41 2.451 18.546 1.697 1.00 0.00 H new ATOM 0 HA THR A 41 4.464 16.471 1.552 1.00 0.00 H new ATOM 0 HB THR A 41 1.440 16.381 1.928 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.110 17.013 3.874 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.794 14.039 2.617 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.277 14.300 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.517 14.178 2.195 1.00 0.00 H new ATOM 341 N LEU A 42 4.129 15.545 -0.725 1.00 0.00 N ATOM 342 CA LEU A 42 4.018 15.073 -2.101 1.00 0.00 C ATOM 343 C LEU A 42 3.843 13.561 -2.153 1.00 0.00 C ATOM 344 O LEU A 42 4.405 12.832 -1.333 1.00 0.00 O ATOM 345 CB LEU A 42 5.254 15.494 -2.907 1.00 0.00 C ATOM 346 CG LEU A 42 5.153 16.867 -3.585 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.525 17.965 -2.599 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.067 16.901 -4.801 1.00 0.00 C ATOM 0 H LEU A 42 4.961 15.219 -0.234 1.00 0.00 H new ATOM 0 HA LEU A 42 3.133 15.529 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.118 15.497 -2.243 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.443 14.741 -3.672 1.00 0.00 H new ATOM 0 HG LEU A 42 4.127 17.037 -3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.450 18.935 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.845 17.935 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.547 17.812 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.995 17.876 -5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.096 16.726 -4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.765 16.125 -5.505 1.00 0.00 H new ATOM 360 N PHE A 43 3.060 13.093 -3.120 1.00 0.00 N ATOM 361 CA PHE A 43 2.822 11.665 -3.290 1.00 0.00 C ATOM 362 C PHE A 43 2.324 11.353 -4.695 1.00 0.00 C ATOM 363 O PHE A 43 1.743 12.209 -5.362 1.00 0.00 O ATOM 364 CB PHE A 43 1.816 11.164 -2.251 1.00 0.00 C ATOM 365 CG PHE A 43 0.490 11.868 -2.303 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.298 13.067 -1.632 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.567 11.334 -3.024 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.921 13.714 -1.678 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.787 11.981 -3.072 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.965 13.171 -2.399 1.00 0.00 C ATOM 0 H PHE A 43 2.579 13.684 -3.799 1.00 0.00 H new ATOM 0 HA PHE A 43 3.770 11.148 -3.143 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.656 10.096 -2.399 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.244 11.287 -1.256 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.111 13.499 -1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.435 10.402 -3.554 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.058 14.646 -1.149 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.602 11.554 -3.637 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.919 13.677 -2.436 1.00 0.00 H new ATOM 380 N SER A 44 2.555 10.122 -5.139 1.00 0.00 N ATOM 381 CA SER A 44 2.030 9.659 -6.418 1.00 0.00 C ATOM 382 C SER A 44 1.815 8.151 -6.410 1.00 0.00 C ATOM 383 O SER A 44 2.693 7.390 -6.003 1.00 0.00 O ATOM 384 CB SER A 44 2.969 10.052 -7.542 1.00 0.00 C ATOM 385 OG SER A 44 2.478 9.668 -8.796 1.00 0.00 O ATOM 0 H SER A 44 3.103 9.427 -4.632 1.00 0.00 H new ATOM 0 HA SER A 44 1.063 10.136 -6.581 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.120 11.131 -7.527 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.943 9.592 -7.378 1.00 0.00 H new ATOM 0 HG SER A 44 2.705 10.352 -9.460 1.00 0.00 H new ATOM 391 N THR A 45 0.641 7.723 -6.864 1.00 0.00 N ATOM 392 CA THR A 45 0.318 6.303 -6.934 1.00 0.00 C ATOM 393 C THR A 45 0.458 5.777 -8.357 1.00 0.00 C ATOM 394 O THR A 45 -0.140 6.315 -9.290 1.00 0.00 O ATOM 395 CB THR A 45 -1.111 6.023 -6.433 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.233 6.446 -5.068 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.429 4.539 -6.530 1.00 0.00 C ATOM 0 H THR A 45 -0.103 8.341 -7.189 1.00 0.00 H new ATOM 0 HA THR A 45 1.027 5.787 -6.287 1.00 0.00 H new ATOM 0 HB THR A 45 -1.813 6.576 -7.057 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.143 6.269 -4.751 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.443 4.360 -6.172 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.349 4.217 -7.568 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.724 3.975 -5.920 1.00 0.00 H new HETATM 405 N TPO A 46 1.251 4.723 -8.517 1.00 0.00 N HETATM 406 CA TPO A 46 1.514 4.156 -9.834 1.00 0.00 C HETATM 407 CB TPO A 46 2.881 3.448 -9.883 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.974 4.365 -9.356 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.835 2.259 -9.084 1.00 0.00 O HETATM 410 P TPO A 46 3.866 1.048 -9.356 1.00 0.00 P HETATM 411 O1P TPO A 46 3.547 -0.069 -8.328 1.00 0.00 O HETATM 412 O2P TPO A 46 5.298 1.610 -9.160 1.00 0.00 O HETATM 413 O3P TPO A 46 3.636 0.565 -10.812 1.00 0.00 O HETATM 414 C TPO A 46 0.427 3.165 -10.233 1.00 0.00 C HETATM 415 O TPO A 46 -0.352 2.713 -9.395 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.020 5.266 -9.968 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.754 4.638 -8.324 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.933 3.849 -9.398 1.00 0.00 H new HETATM 0 HB TPO A 46 3.103 3.190 -10.918 1.00 0.00 H new HETATM 0 HA TPO A 46 1.521 4.988 -10.538 1.00 0.00 H new HETATM 0 H TPO A 46 1.939 4.621 -7.771 1.00 0.00 H new ATOM 422 N PRO A 47 0.380 2.832 -11.518 1.00 0.00 N ATOM 423 CA PRO A 47 -0.655 1.950 -12.045 1.00 0.00 C ATOM 424 C PRO A 47 -0.669 0.616 -11.308 1.00 0.00 C ATOM 425 O PRO A 47 -1.709 -0.033 -11.201 1.00 0.00 O ATOM 426 CB PRO A 47 -0.293 1.788 -13.524 1.00 0.00 C ATOM 427 CG PRO A 47 0.442 3.040 -13.865 1.00 0.00 C ATOM 428 CD PRO A 47 1.229 3.389 -12.631 1.00 0.00 C ATOM 0 HA PRO A 47 -1.659 2.353 -11.915 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.327 0.906 -13.687 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.184 1.670 -14.141 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.100 2.889 -14.721 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.248 3.841 -14.131 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.222 2.939 -12.645 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.368 4.466 -12.532 1.00 0.00 H new ATOM 436 N GLY A 48 0.492 0.213 -10.804 1.00 0.00 N ATOM 437 CA GLY A 48 0.615 -1.045 -10.078 1.00 0.00 C ATOM 438 C GLY A 48 -0.191 -1.018 -8.786 1.00 0.00 C ATOM 439 O GLY A 48 -0.615 -2.059 -8.285 1.00 0.00 O ATOM 0 H GLY A 48 1.362 0.740 -10.885 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.271 -1.866 -10.707 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.664 -1.236 -9.851 1.00 0.00 H new ATOM 443 N GLY A 49 -0.399 0.180 -8.249 1.00 0.00 N ATOM 444 CA GLY A 49 -1.212 0.352 -7.051 1.00 0.00 C ATOM 445 C GLY A 49 -0.352 0.732 -5.853 1.00 0.00 C ATOM 446 O GLY A 49 -0.832 0.769 -4.720 1.00 0.00 O ATOM 0 H GLY A 49 -0.015 1.047 -8.625 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.961 1.125 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.750 -0.572 -6.838 1.00 0.00 H new ATOM 450 N THR A 50 0.920 1.014 -6.109 1.00 0.00 N ATOM 451 CA THR A 50 1.850 1.393 -5.052 1.00 0.00 C ATOM 452 C THR A 50 1.882 2.905 -4.863 1.00 0.00 C ATOM 453 O THR A 50 2.121 3.653 -5.811 1.00 0.00 O ATOM 454 CB THR A 50 3.275 0.892 -5.345 1.00 0.00 C ATOM 455 OG1 THR A 50 3.265 -0.534 -5.484 1.00 0.00 O ATOM 456 CG2 THR A 50 4.220 1.280 -4.217 1.00 0.00 C ATOM 0 H THR A 50 1.332 0.987 -7.042 1.00 0.00 H new ATOM 0 HA THR A 50 1.492 0.923 -4.136 1.00 0.00 H new ATOM 0 HB THR A 50 3.621 1.352 -6.271 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.351 -0.771 -6.431 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.223 0.917 -4.442 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.241 2.365 -4.117 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.874 0.836 -3.284 1.00 0.00 H new ATOM 464 N ARG A 51 1.641 3.348 -3.634 1.00 0.00 N ATOM 465 CA ARG A 51 1.661 4.770 -3.315 1.00 0.00 C ATOM 466 C ARG A 51 3.050 5.216 -2.874 1.00 0.00 C ATOM 467 O ARG A 51 3.547 4.792 -1.831 1.00 0.00 O ATOM 468 CB ARG A 51 0.605 5.143 -2.285 1.00 0.00 C ATOM 469 CG ARG A 51 0.514 6.628 -1.970 1.00 0.00 C ATOM 470 CD ARG A 51 -0.578 6.989 -1.031 1.00 0.00 C ATOM 471 NE ARG A 51 -0.663 8.408 -0.723 1.00 0.00 N ATOM 472 CZ ARG A 51 -1.420 8.933 0.261 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.183 8.169 1.009 1.00 0.00 N ATOM 474 NH2 ARG A 51 -1.391 10.242 0.439 1.00 0.00 N ATOM 0 H ARG A 51 1.429 2.742 -2.842 1.00 0.00 H new ATOM 0 HA ARG A 51 1.412 5.306 -4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.367 4.802 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.812 4.603 -1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.464 6.956 -1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.373 7.177 -2.901 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.528 6.665 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.439 6.436 -0.102 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.111 9.051 -1.291 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.209 7.162 0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.750 8.583 1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.807 10.825 -0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.953 10.669 1.175 1.00 0.00 H new ATOM 488 N ILE A 52 3.672 6.073 -3.676 1.00 0.00 N ATOM 489 CA ILE A 52 4.995 6.598 -3.356 1.00 0.00 C ATOM 490 C ILE A 52 4.896 7.942 -2.645 1.00 0.00 C ATOM 491 O ILE A 52 4.366 8.908 -3.194 1.00 0.00 O ATOM 492 CB ILE A 52 5.860 6.760 -4.620 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.050 5.408 -5.313 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.205 7.375 -4.268 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.699 5.505 -6.674 1.00 0.00 C ATOM 0 H ILE A 52 3.282 6.419 -4.552 1.00 0.00 H new ATOM 0 HA ILE A 52 5.469 5.873 -2.694 1.00 0.00 H new ATOM 0 HB ILE A 52 5.346 7.431 -5.309 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.658 4.766 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.079 4.925 -5.418 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.804 7.483 -5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.050 8.355 -3.817 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.727 6.729 -3.562 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.800 4.507 -7.101 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.081 6.119 -7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.685 5.959 -6.575 1.00 0.00 H new ATOM 507 N ILE A 53 5.409 7.997 -1.421 1.00 0.00 N ATOM 508 CA ILE A 53 5.436 9.238 -0.657 1.00 0.00 C ATOM 509 C ILE A 53 6.783 9.939 -0.792 1.00 0.00 C ATOM 510 O ILE A 53 7.829 9.352 -0.515 1.00 0.00 O ATOM 511 CB ILE A 53 5.144 8.991 0.834 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.829 8.227 1.001 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.098 10.308 1.594 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.629 8.941 0.421 1.00 0.00 C ATOM 0 H ILE A 53 5.812 7.195 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 53 4.655 9.877 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 53 5.950 8.385 1.248 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.924 7.251 0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.656 8.049 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.890 10.114 2.646 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.058 10.815 1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.312 10.940 1.180 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.735 8.337 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.507 9.906 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.779 9.096 -0.648 1.00 0.00 H new ATOM 526 N TYR A 54 6.749 11.197 -1.218 1.00 0.00 N ATOM 527 CA TYR A 54 7.966 11.919 -1.568 1.00 0.00 C ATOM 528 C TYR A 54 8.381 12.872 -0.454 1.00 0.00 C ATOM 529 O TYR A 54 7.576 13.671 0.024 1.00 0.00 O ATOM 530 CB TYR A 54 7.772 12.692 -2.875 1.00 0.00 C ATOM 531 CG TYR A 54 7.538 11.809 -4.081 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.590 11.143 -4.689 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.265 11.647 -4.608 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.383 10.335 -5.790 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.045 10.841 -5.708 1.00 0.00 C ATOM 536 CZ TYR A 54 7.107 10.187 -6.298 1.00 0.00 C ATOM 537 OH TYR A 54 6.896 9.385 -7.395 1.00 0.00 O ATOM 0 H TYR A 54 5.891 11.738 -1.329 1.00 0.00 H new ATOM 0 HA TYR A 54 8.761 11.186 -1.704 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.925 13.369 -2.763 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.652 13.310 -3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.589 11.258 -4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.432 12.160 -4.150 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.214 9.822 -6.251 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.047 10.723 -6.104 1.00 0.00 H new ATOM 0 HH TYR A 54 7.559 8.664 -7.405 1.00 0.00 H new ATOM 547 N ASP A 55 9.642 12.782 -0.045 1.00 0.00 N ATOM 548 CA ASP A 55 10.188 13.689 0.957 1.00 0.00 C ATOM 549 C ASP A 55 11.075 14.749 0.316 1.00 0.00 C ATOM 550 O ASP A 55 12.206 14.469 -0.082 1.00 0.00 O ATOM 551 CB ASP A 55 10.979 12.910 2.012 1.00 0.00 C ATOM 552 CG ASP A 55 11.555 13.769 3.128 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.422 14.968 3.057 1.00 0.00 O ATOM 554 OD2 ASP A 55 11.981 13.218 4.115 1.00 0.00 O ATOM 0 H ASP A 55 10.305 12.089 -0.393 1.00 0.00 H new ATOM 0 HA ASP A 55 9.351 14.192 1.442 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.328 12.154 2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.795 12.381 1.519 1.00 0.00 H new ATOM 559 N ARG A 56 10.556 15.968 0.220 1.00 0.00 N ATOM 560 CA ARG A 56 11.279 17.061 -0.418 1.00 0.00 C ATOM 561 C ARG A 56 12.310 17.664 0.528 1.00 0.00 C ATOM 562 O ARG A 56 11.961 18.233 1.562 1.00 0.00 O ATOM 563 CB ARG A 56 10.342 18.124 -0.972 1.00 0.00 C ATOM 564 CG ARG A 56 11.027 19.238 -1.750 1.00 0.00 C ATOM 565 CD ARG A 56 10.096 20.229 -2.348 1.00 0.00 C ATOM 566 NE ARG A 56 10.749 21.331 -3.034 1.00 0.00 N ATOM 567 CZ ARG A 56 10.139 22.477 -3.394 1.00 0.00 C ATOM 568 NH1 ARG A 56 8.856 22.661 -3.170 1.00 0.00 N ATOM 569 NH2 ARG A 56 10.859 23.404 -4.000 1.00 0.00 N ATOM 0 H ARG A 56 9.635 16.224 0.577 1.00 0.00 H new ATOM 0 HA ARG A 56 11.813 16.639 -1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.613 17.641 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.788 18.566 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.715 19.759 -1.085 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.626 18.794 -2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.442 19.715 -3.053 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.461 20.633 -1.560 1.00 0.00 H new ATOM 0 HE ARG A 56 11.739 21.230 -3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.307 21.930 -2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.410 23.535 -3.449 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.849 23.242 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.425 24.282 -4.284 1.00 0.00 H new ATOM 583 N LYS A 57 13.583 17.537 0.168 1.00 0.00 N ATOM 584 CA LYS A 57 14.671 17.988 1.025 1.00 0.00 C ATOM 585 C LYS A 57 14.691 19.508 1.135 1.00 0.00 C ATOM 586 O LYS A 57 14.972 20.059 2.199 1.00 0.00 O ATOM 587 CB LYS A 57 16.014 17.481 0.499 1.00 0.00 C ATOM 588 CG LYS A 57 16.201 15.973 0.598 1.00 0.00 C ATOM 589 CD LYS A 57 17.543 15.542 0.026 1.00 0.00 C ATOM 590 CE LYS A 57 17.711 14.031 0.085 1.00 0.00 C ATOM 591 NZ LYS A 57 19.029 13.597 -0.452 1.00 0.00 N ATOM 0 H LYS A 57 13.886 17.124 -0.714 1.00 0.00 H new ATOM 0 HA LYS A 57 14.504 17.576 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.118 17.780 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.815 17.971 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.132 15.664 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 57 15.397 15.469 0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 57 17.625 15.879 -1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.348 16.021 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 57 17.611 13.695 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 57 16.913 13.555 -0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 19.104 12.561 -0.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 19.115 13.895 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 19.791 14.031 0.107 1.00 0.00 H new ATOM 605 N PHE A 58 14.393 20.180 0.029 1.00 0.00 N ATOM 606 CA PHE A 58 14.384 21.637 -0.004 1.00 0.00 C ATOM 607 C PHE A 58 12.960 22.179 -0.023 1.00 0.00 C ATOM 608 O PHE A 58 12.655 23.124 -0.752 1.00 0.00 O ATOM 609 CB PHE A 58 15.158 22.150 -1.219 1.00 0.00 C ATOM 610 CG PHE A 58 16.618 21.796 -1.201 1.00 0.00 C ATOM 611 CD1 PHE A 58 17.480 22.391 -0.292 1.00 0.00 C ATOM 612 CD2 PHE A 58 17.132 20.865 -2.091 1.00 0.00 C ATOM 613 CE1 PHE A 58 18.823 22.068 -0.274 1.00 0.00 C ATOM 614 CE2 PHE A 58 18.475 20.538 -2.075 1.00 0.00 C ATOM 615 CZ PHE A 58 19.320 21.140 -1.167 1.00 0.00 C ATOM 0 H PHE A 58 14.154 19.738 -0.858 1.00 0.00 H new ATOM 0 HA PHE A 58 14.872 21.994 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 58 14.706 21.744 -2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 58 15.057 23.234 -1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 58 17.096 23.116 0.411 1.00 0.00 H new ATOM 0 HD2 PHE A 58 16.475 20.390 -2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 58 19.483 22.541 0.438 1.00 0.00 H new ATOM 0 HE2 PHE A 58 18.862 19.811 -2.774 1.00 0.00 H new ATOM 0 HZ PHE A 58 20.370 20.886 -1.154 1.00 0.00 H new ATOM 625 N LEU A 59 12.091 21.575 0.780 1.00 0.00 N ATOM 626 CA LEU A 59 10.701 22.006 0.868 1.00 0.00 C ATOM 627 C LEU A 59 10.599 23.433 1.390 1.00 0.00 C ATOM 628 O LEU A 59 11.103 23.748 2.468 1.00 0.00 O ATOM 629 CB LEU A 59 9.906 21.051 1.767 1.00 0.00 C ATOM 630 CG LEU A 59 8.407 21.357 1.882 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.734 21.185 0.527 1.00 0.00 C ATOM 632 CD2 LEU A 59 7.778 20.438 2.918 1.00 0.00 C ATOM 0 H LEU A 59 12.325 20.784 1.380 1.00 0.00 H new ATOM 0 HA LEU A 59 10.276 21.984 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 59 10.025 20.036 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.342 21.071 2.766 1.00 0.00 H new ATOM 0 HG LEU A 59 8.270 22.390 2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.670 21.404 0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.185 21.869 -0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.865 20.159 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.713 20.656 2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.914 19.400 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.256 20.598 3.884 1.00 0.00 H new ATOM 644 N LEU A 60 9.943 24.294 0.618 1.00 0.00 N ATOM 645 CA LEU A 60 9.759 25.687 1.010 1.00 0.00 C ATOM 646 C LEU A 60 8.475 25.868 1.809 1.00 0.00 C ATOM 647 O LEU A 60 8.337 26.825 2.573 1.00 0.00 O ATOM 648 CB LEU A 60 9.748 26.589 -0.230 1.00 0.00 C ATOM 649 CG LEU A 60 11.043 26.583 -1.054 1.00 0.00 C ATOM 650 CD1 LEU A 60 10.879 27.454 -2.290 1.00 0.00 C ATOM 651 CD2 LEU A 60 12.195 27.079 -0.192 1.00 0.00 C ATOM 0 H LEU A 60 9.530 24.051 -0.283 1.00 0.00 H new ATOM 0 HA LEU A 60 10.595 25.973 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.924 26.283 -0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.542 27.612 0.086 1.00 0.00 H new ATOM 0 HG LEU A 60 11.262 25.567 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.803 27.443 -2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 60 10.064 27.068 -2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.652 28.476 -1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 60 13.115 27.075 -0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.985 28.093 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 60 12.311 26.424 0.672 1.00 0.00 H new ATOM 663 N ASP A 61 7.535 24.946 1.627 1.00 0.00 N ATOM 664 CA ASP A 61 6.272 24.985 2.356 1.00 0.00 C ATOM 665 C ASP A 61 6.476 24.664 3.830 1.00 0.00 C ATOM 666 O ASP A 61 7.325 23.846 4.185 1.00 0.00 O ATOM 667 CB ASP A 61 5.267 24.009 1.739 1.00 0.00 C ATOM 668 CG ASP A 61 4.697 24.457 0.400 1.00 0.00 C ATOM 669 OD1 ASP A 61 4.915 25.586 0.030 1.00 0.00 O ATOM 670 OD2 ASP A 61 4.185 23.627 -0.312 1.00 0.00 O ATOM 0 H ASP A 61 7.624 24.162 0.980 1.00 0.00 H new ATOM 0 HA ASP A 61 5.875 25.997 2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.752 23.041 1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.445 23.862 2.439 1.00 0.00 H new ATOM 675 N ARG A 62 5.693 25.311 4.686 1.00 0.00 N ATOM 676 CA ARG A 62 5.787 25.095 6.125 1.00 0.00 C ATOM 677 C ARG A 62 5.250 23.723 6.512 1.00 0.00 C ATOM 678 O ARG A 62 5.935 22.749 6.371 1.00 0.00 O ATOM 679 CB ARG A 62 5.108 26.203 6.917 1.00 0.00 C ATOM 680 CG ARG A 62 5.254 26.092 8.427 1.00 0.00 C ATOM 681 CD ARG A 62 4.628 27.205 9.185 1.00 0.00 C ATOM 682 NE ARG A 62 4.789 27.116 10.628 1.00 0.00 N ATOM 683 CZ ARG A 62 4.312 28.018 11.508 1.00 0.00 C ATOM 684 NH1 ARG A 62 3.678 29.093 11.098 1.00 0.00 N ATOM 685 NH2 ARG A 62 4.519 27.803 12.796 1.00 0.00 N ATOM 686 OXT ARG A 62 4.141 23.617 6.959 1.00 0.00 O ATOM 0 H ARG A 62 4.985 25.990 4.408 1.00 0.00 H new ATOM 0 HA ARG A 62 6.845 25.125 6.385 1.00 0.00 H new ATOM 0 HB2 ARG A 62 5.516 27.162 6.597 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.047 26.209 6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 62 4.812 25.151 8.755 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.314 26.050 8.676 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.055 28.147 8.842 1.00 0.00 H new ATOM 0 HD3 ARG A 62 3.564 27.234 8.952 1.00 0.00 H new ATOM 0 HE ARG A 62 5.299 26.315 11.000 1.00 0.00 H new ATOM 0 HH11 ARG A 62 3.541 29.255 10.100 1.00 0.00 H new ATOM 0 HH12 ARG A 62 3.323 29.766 11.777 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.028 26.972 13.099 1.00 0.00 H new ATOM 0 HH22 ARG A 62 4.170 28.468 13.487 1.00 0.00 H new TER 700 ARG A 62