USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= 0.375 K(o=0.35,f=-0.92!) USER MOD Set 1.2: A 20 SER OG : rot -123:sc= -0.0209 USER MOD Single : A 1 ARG N :NH3+ 175:sc= -0.0281 (180deg=-0.0789) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -49:sc= 0.185 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.361) USER MOD Single : A 10 SER OG : rot 170:sc= -0.0775 USER MOD Single : A 13 THR OG1 : rot -150:sc= 2.13 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc=-0.00527 X(o=-0.0053,f=-0.071) USER MOD Single : A 21 MET CE :methyl -157:sc= -0.699 (180deg=-1.33) USER MOD Single : A 22 DNP NG :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.727 USER MOD Single : A 26 SER OG : rot 41:sc= 1.45 USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= -0.0221 (180deg=-0.24) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.275 USER MOD Single : A 34 THR OG1 : rot 142:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.831 15.188 -2.737 1.00 1.00 N ATOM 2 CA ARG A 1 0.344 15.852 -1.490 1.00 1.00 C ATOM 3 C ARG A 1 -1.122 15.484 -1.168 1.00 1.00 C ATOM 4 O ARG A 1 -2.009 16.308 -1.060 1.00 1.00 O ATOM 5 CB ARG A 1 0.514 17.419 -1.634 1.00 1.00 C ATOM 6 CG ARG A 1 -0.009 18.096 -2.958 1.00 1.00 C ATOM 7 CD ARG A 1 -1.556 18.147 -3.042 1.00 1.00 C ATOM 8 NE ARG A 1 -1.934 19.164 -4.084 1.00 1.00 N ATOM 9 CZ ARG A 1 -2.617 18.828 -5.137 1.00 1.00 C ATOM 10 NH1 ARG A 1 -3.875 18.555 -4.971 1.00 1.00 N ATOM 11 NH2 ARG A 1 -2.002 18.785 -6.282 1.00 1.00 N ATOM 0 H1 ARG A 1 1.788 15.528 -2.961 1.00 1.00 H new ATOM 0 H2 ARG A 1 0.854 14.158 -2.595 1.00 1.00 H new ATOM 0 H3 ARG A 1 0.190 15.415 -3.524 1.00 1.00 H new ATOM 0 HA ARG A 1 0.945 15.493 -0.654 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.005 17.890 -0.793 1.00 1.00 H new ATOM 0 HB3 ARG A 1 1.574 17.651 -1.535 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.386 19.110 -3.022 1.00 1.00 H new ATOM 0 HG3 ARG A 1 0.378 17.548 -3.817 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -1.955 17.167 -3.304 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -1.981 18.417 -2.075 1.00 1.00 H new ATOM 0 HE ARG A 1 -1.649 20.136 -3.962 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -4.290 18.609 -4.041 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -4.449 18.287 -5.771 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -1.009 19.012 -6.336 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -2.513 18.524 -7.126 1.00 1.00 H new ATOM 27 N SER A 2 -1.305 14.201 -1.035 1.00 1.00 N ATOM 28 CA SER A 2 -2.614 13.548 -0.718 1.00 1.00 C ATOM 29 C SER A 2 -2.173 12.102 -0.713 1.00 1.00 C ATOM 30 O SER A 2 -1.252 11.736 -1.422 1.00 1.00 O ATOM 31 CB SER A 2 -3.655 13.781 -1.833 1.00 1.00 C ATOM 32 OG SER A 2 -4.806 13.107 -1.337 1.00 1.00 O ATOM 0 H SER A 2 -0.544 13.530 -1.141 1.00 1.00 H new ATOM 0 HA SER A 2 -3.094 13.909 0.192 1.00 1.00 H new ATOM 0 HB2 SER A 2 -3.846 14.842 -1.993 1.00 1.00 H new ATOM 0 HB3 SER A 2 -3.325 13.369 -2.787 1.00 1.00 H new ATOM 0 HG SER A 2 -5.540 13.196 -1.980 1.00 1.00 H new ATOM 38 N CYS A 3 -2.845 11.339 0.081 1.00 1.00 N ATOM 39 CA CYS A 3 -2.529 9.907 0.205 1.00 1.00 C ATOM 40 C CYS A 3 -3.856 9.195 0.178 1.00 1.00 C ATOM 41 O CYS A 3 -4.541 9.258 1.179 1.00 1.00 O ATOM 42 CB CYS A 3 -1.804 9.726 1.531 1.00 1.00 C ATOM 43 SG CYS A 3 -0.298 10.695 1.786 1.00 1.00 S ATOM 0 H CYS A 3 -3.620 11.657 0.664 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.891 9.514 -0.587 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -2.501 9.967 2.333 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.549 8.671 1.636 1.00 1.00 H new ATOM 48 N ILE A 4 -4.242 8.570 -0.900 1.00 1.00 N ATOM 49 CA ILE A 4 -5.552 7.885 -0.857 1.00 1.00 C ATOM 50 C ILE A 4 -5.291 6.454 -1.299 1.00 1.00 C ATOM 51 O ILE A 4 -4.647 6.221 -2.302 1.00 1.00 O ATOM 52 CB ILE A 4 -6.561 8.617 -1.813 1.00 1.00 C ATOM 53 CG1 ILE A 4 -6.240 8.428 -3.320 1.00 1.00 C ATOM 54 CG2 ILE A 4 -6.596 10.122 -1.487 1.00 1.00 C ATOM 55 CD1 ILE A 4 -6.999 7.182 -3.828 1.00 1.00 C ATOM 0 H ILE A 4 -3.725 8.507 -1.777 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.997 7.898 0.138 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.534 8.159 -1.636 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -6.539 9.311 -3.885 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.167 8.304 -3.467 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -7.298 10.623 -2.154 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -6.914 10.263 -0.454 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -5.601 10.547 -1.622 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -6.786 7.033 -4.886 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.677 6.305 -3.266 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.070 7.328 -3.691 1.00 1.00 H new ATOM 67 N ASP A 5 -5.783 5.544 -0.522 1.00 1.00 N ATOM 68 CA ASP A 5 -5.632 4.108 -0.817 1.00 1.00 C ATOM 69 C ASP A 5 -6.819 3.770 -1.713 1.00 1.00 C ATOM 70 O ASP A 5 -7.802 4.484 -1.798 1.00 1.00 O ATOM 71 CB ASP A 5 -5.764 3.252 0.433 1.00 1.00 C ATOM 72 CG ASP A 5 -4.912 3.805 1.538 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.724 3.698 1.405 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.454 4.311 2.494 1.00 1.00 O ATOM 0 H ASP A 5 -6.301 5.746 0.334 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.653 3.916 -1.257 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.806 3.219 0.751 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.465 2.227 0.213 1.00 1.00 H new ATOM 79 N THR A 6 -6.666 2.663 -2.363 1.00 1.00 N ATOM 80 CA THR A 6 -7.729 2.164 -3.281 1.00 1.00 C ATOM 81 C THR A 6 -7.529 0.642 -3.320 1.00 1.00 C ATOM 82 O THR A 6 -7.802 -0.047 -4.284 1.00 1.00 O ATOM 83 CB THR A 6 -7.497 2.914 -4.626 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.538 2.511 -5.499 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.202 2.495 -5.342 1.00 1.00 C ATOM 0 H THR A 6 -5.840 2.068 -2.301 1.00 1.00 H new ATOM 0 HA THR A 6 -8.765 2.346 -2.996 1.00 1.00 H new ATOM 0 HB THR A 6 -7.454 3.980 -4.402 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.609 1.534 -5.494 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.102 3.056 -6.271 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.347 2.704 -4.699 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.238 1.428 -5.564 1.00 1.00 H new ATOM 93 N ILE A 7 -7.040 0.177 -2.206 1.00 1.00 N ATOM 94 CA ILE A 7 -6.764 -1.272 -2.033 1.00 1.00 C ATOM 95 C ILE A 7 -7.498 -1.698 -0.750 1.00 1.00 C ATOM 96 O ILE A 7 -7.794 -0.862 0.085 1.00 1.00 O ATOM 97 CB ILE A 7 -5.217 -1.405 -1.948 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.693 -2.857 -1.966 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.690 -0.799 -0.659 1.00 1.00 C ATOM 100 CD1 ILE A 7 -4.749 -3.467 -3.381 1.00 1.00 C ATOM 0 H ILE A 7 -6.816 0.752 -1.394 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.112 -1.914 -2.842 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.866 -0.885 -2.839 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.666 -2.878 -1.601 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.286 -3.466 -1.284 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.606 -0.905 -0.624 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.953 0.258 -0.620 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.133 -1.315 0.193 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.372 -4.489 -3.352 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -5.780 -3.471 -3.735 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.135 -2.873 -4.058 1.00 1.00 H new ATOM 112 N PRO A 8 -7.778 -2.967 -0.611 1.00 1.00 N ATOM 113 CA PRO A 8 -7.925 -3.635 0.695 1.00 1.00 C ATOM 114 C PRO A 8 -6.594 -3.683 1.432 1.00 1.00 C ATOM 115 O PRO A 8 -5.668 -4.337 0.999 1.00 1.00 O ATOM 116 CB PRO A 8 -8.492 -5.034 0.381 1.00 1.00 C ATOM 117 CG PRO A 8 -7.757 -5.307 -0.942 1.00 1.00 C ATOM 118 CD PRO A 8 -8.006 -3.988 -1.673 1.00 1.00 C ATOM 0 HA PRO A 8 -8.596 -3.097 1.365 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.254 -5.766 1.152 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.576 -5.032 0.267 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.696 -5.505 -0.794 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.169 -6.162 -1.477 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.323 -3.857 -2.512 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.018 -3.934 -2.074 1.00 1.00 H new ATOM 126 N LYS A 9 -6.539 -2.966 2.530 1.00 1.00 N ATOM 127 CA LYS A 9 -5.300 -2.922 3.386 1.00 1.00 C ATOM 128 C LYS A 9 -4.867 -4.369 3.588 1.00 1.00 C ATOM 129 O LYS A 9 -3.722 -4.706 3.775 1.00 1.00 O ATOM 130 CB LYS A 9 -5.624 -2.314 4.759 1.00 1.00 C ATOM 131 CG LYS A 9 -4.362 -2.341 5.675 1.00 1.00 C ATOM 132 CD LYS A 9 -4.314 -3.602 6.575 1.00 1.00 C ATOM 133 CE LYS A 9 -2.838 -3.886 6.962 1.00 1.00 C ATOM 134 NZ LYS A 9 -2.190 -2.628 7.465 1.00 1.00 N ATOM 0 H LYS A 9 -7.312 -2.398 2.878 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.525 -2.319 2.912 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.971 -1.288 4.637 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.435 -2.871 5.229 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.466 -2.305 5.056 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.352 -1.449 6.302 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.916 -3.449 7.471 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.737 -4.457 6.049 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.796 -4.659 7.730 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -2.293 -4.266 6.098 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.330 -2.870 7.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.939 -2.021 6.659 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.852 -2.122 8.087 1.00 1.00 H new ATOM 148 N SER A 10 -5.874 -5.181 3.562 1.00 1.00 N ATOM 149 CA SER A 10 -5.799 -6.656 3.719 1.00 1.00 C ATOM 150 C SER A 10 -4.624 -7.193 2.886 1.00 1.00 C ATOM 151 O SER A 10 -3.886 -8.069 3.288 1.00 1.00 O ATOM 152 CB SER A 10 -7.141 -7.226 3.238 1.00 1.00 C ATOM 153 OG SER A 10 -8.067 -6.168 3.506 1.00 1.00 O ATOM 0 H SER A 10 -6.829 -4.851 3.426 1.00 1.00 H new ATOM 0 HA SER A 10 -5.626 -6.950 4.754 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.114 -7.477 2.178 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.406 -8.137 3.775 1.00 1.00 H new ATOM 0 HG SER A 10 -8.928 -6.373 3.086 1.00 1.00 H new ATOM 159 N ARG A 11 -4.508 -6.620 1.714 1.00 1.00 N ATOM 160 CA ARG A 11 -3.428 -7.011 0.769 1.00 1.00 C ATOM 161 C ARG A 11 -2.171 -6.302 1.216 1.00 1.00 C ATOM 162 O ARG A 11 -1.085 -6.813 1.093 1.00 1.00 O ATOM 163 CB ARG A 11 -3.731 -6.529 -0.645 1.00 1.00 C ATOM 164 CG ARG A 11 -3.078 -7.503 -1.657 1.00 1.00 C ATOM 165 CD ARG A 11 -3.847 -8.852 -1.675 1.00 1.00 C ATOM 166 NE ARG A 11 -3.042 -9.818 -2.495 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.508 -10.309 -3.607 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.261 -11.366 -3.557 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.186 -9.704 -4.709 1.00 1.00 N ATOM 0 H ARG A 11 -5.128 -5.887 1.371 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.332 -8.097 0.765 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -4.808 -6.485 -0.806 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.345 -5.520 -0.790 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.082 -7.061 -2.653 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.036 -7.674 -1.388 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.983 -9.230 -0.662 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.841 -8.721 -2.103 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.114 -10.094 -2.175 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.477 -11.796 -2.658 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.636 -11.766 -4.417 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.589 -8.877 -4.681 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.529 -10.055 -5.603 1.00 1.00 H new ATOM 183 N CYS A 12 -2.354 -5.135 1.744 1.00 1.00 N ATOM 184 CA CYS A 12 -1.235 -4.284 2.233 1.00 1.00 C ATOM 185 C CYS A 12 -0.812 -4.709 3.636 1.00 1.00 C ATOM 186 O CYS A 12 -0.663 -3.946 4.575 1.00 1.00 O ATOM 187 CB CYS A 12 -1.774 -2.895 2.183 1.00 1.00 C ATOM 188 SG CYS A 12 -2.680 -2.577 0.657 1.00 1.00 S ATOM 0 H CYS A 12 -3.275 -4.713 1.864 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.331 -4.372 1.630 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.432 -2.730 3.036 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.953 -2.184 2.272 1.00 1.00 H new ATOM 193 N THR A 13 -0.619 -5.990 3.697 1.00 1.00 N ATOM 194 CA THR A 13 -0.199 -6.640 4.962 1.00 1.00 C ATOM 195 C THR A 13 1.321 -6.639 4.922 1.00 1.00 C ATOM 196 O THR A 13 1.904 -6.418 3.882 1.00 1.00 O ATOM 197 CB THR A 13 -0.785 -8.065 4.998 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.103 -8.682 6.086 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.453 -8.862 3.715 1.00 1.00 C ATOM 0 H THR A 13 -0.737 -6.627 2.909 1.00 1.00 H new ATOM 0 HA THR A 13 -0.551 -6.131 5.859 1.00 1.00 H new ATOM 0 HB THR A 13 -1.871 -8.041 5.088 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.020 -9.644 5.917 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.886 -9.860 3.784 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.867 -8.346 2.849 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.629 -8.942 3.606 1.00 1.00 H new ATOM 207 N ALA A 14 1.955 -6.898 6.023 1.00 1.00 N ATOM 208 CA ALA A 14 3.448 -6.891 6.032 1.00 1.00 C ATOM 209 C ALA A 14 4.038 -7.919 5.082 1.00 1.00 C ATOM 210 O ALA A 14 5.213 -7.877 4.769 1.00 1.00 O ATOM 211 CB ALA A 14 3.928 -7.162 7.475 1.00 1.00 C ATOM 0 H ALA A 14 1.513 -7.114 6.916 1.00 1.00 H new ATOM 0 HA ALA A 14 3.791 -5.915 5.687 1.00 1.00 H new ATOM 0 HB1 ALA A 14 5.018 -7.161 7.502 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.548 -6.384 8.137 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.558 -8.133 7.805 1.00 1.00 H new ATOM 217 N PHE A 15 3.177 -8.798 4.663 1.00 1.00 N ATOM 218 CA PHE A 15 3.598 -9.878 3.725 1.00 1.00 C ATOM 219 C PHE A 15 3.704 -9.293 2.299 1.00 1.00 C ATOM 220 O PHE A 15 4.382 -9.830 1.446 1.00 1.00 O ATOM 221 CB PHE A 15 2.540 -11.037 3.741 1.00 1.00 C ATOM 222 CG PHE A 15 1.696 -11.154 5.043 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.190 -10.821 6.298 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.393 -11.623 4.963 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.405 -10.956 7.427 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.391 -11.757 6.091 1.00 1.00 C ATOM 227 CZ PHE A 15 0.115 -11.424 7.324 1.00 1.00 C ATOM 0 H PHE A 15 2.193 -8.818 4.930 1.00 1.00 H new ATOM 0 HA PHE A 15 4.565 -10.275 4.034 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.861 -10.898 2.900 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.059 -11.982 3.579 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.201 -10.452 6.392 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -0.016 -11.888 3.999 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.806 -10.693 8.395 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.403 -12.124 6.004 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.496 -11.529 8.208 1.00 1.00 H new ATOM 237 N GLN A 16 3.015 -8.200 2.093 1.00 1.00 N ATOM 238 CA GLN A 16 3.000 -7.506 0.759 1.00 1.00 C ATOM 239 C GLN A 16 3.524 -6.068 0.866 1.00 1.00 C ATOM 240 O GLN A 16 4.379 -5.646 0.125 1.00 1.00 O ATOM 241 CB GLN A 16 1.572 -7.469 0.247 1.00 1.00 C ATOM 242 CG GLN A 16 0.897 -8.856 0.328 1.00 1.00 C ATOM 243 CD GLN A 16 0.676 -9.466 -1.042 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.419 -9.847 -1.419 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.679 -9.589 -1.840 1.00 1.00 N ATOM 0 H GLN A 16 2.447 -7.745 2.808 1.00 1.00 H new ATOM 0 HA GLN A 16 3.649 -8.056 0.077 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.996 -6.750 0.829 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.565 -7.121 -0.786 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.516 -9.525 0.926 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.060 -8.763 0.841 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.605 -9.277 -1.547 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.548 -9.998 -2.765 1.00 1.00 H new ATOM 254 N CYS A 17 3.000 -5.334 1.789 1.00 1.00 N ATOM 255 CA CYS A 17 3.424 -3.908 2.005 1.00 1.00 C ATOM 256 C CYS A 17 4.963 -3.759 1.990 1.00 1.00 C ATOM 257 O CYS A 17 5.543 -2.774 1.572 1.00 1.00 O ATOM 258 CB CYS A 17 2.838 -3.477 3.349 1.00 1.00 C ATOM 259 SG CYS A 17 2.845 -1.730 3.831 1.00 1.00 S ATOM 0 H CYS A 17 2.274 -5.658 2.428 1.00 1.00 H new ATOM 0 HA CYS A 17 3.057 -3.274 1.198 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.802 -3.814 3.372 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.370 -4.028 4.125 1.00 1.00 H new ATOM 264 N LYS A 18 5.593 -4.792 2.448 1.00 1.00 N ATOM 265 CA LYS A 18 7.082 -4.790 2.512 1.00 1.00 C ATOM 266 C LYS A 18 7.750 -5.585 1.377 1.00 1.00 C ATOM 267 O LYS A 18 8.949 -5.524 1.212 1.00 1.00 O ATOM 268 CB LYS A 18 7.433 -5.371 3.868 1.00 1.00 C ATOM 269 CG LYS A 18 8.935 -5.218 4.232 1.00 1.00 C ATOM 270 CD LYS A 18 9.243 -6.243 5.336 1.00 1.00 C ATOM 271 CE LYS A 18 8.435 -5.930 6.615 1.00 1.00 C ATOM 272 NZ LYS A 18 8.546 -7.082 7.548 1.00 1.00 N ATOM 0 H LYS A 18 5.145 -5.645 2.784 1.00 1.00 H new ATOM 0 HA LYS A 18 7.458 -3.775 2.384 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.829 -4.882 4.632 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.169 -6.428 3.882 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.562 -5.394 3.358 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.146 -4.206 4.577 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.002 -7.246 4.985 1.00 1.00 H new ATOM 0 HD3 LYS A 18 10.309 -6.232 5.562 1.00 1.00 H new ATOM 0 HE2 LYS A 18 8.814 -5.024 7.088 1.00 1.00 H new ATOM 0 HE3 LYS A 18 7.390 -5.746 6.365 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 8.005 -6.881 8.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 8.166 -7.936 7.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 9.545 -7.236 7.792 1.00 1.00 H new ATOM 286 N HIS A 19 6.981 -6.311 0.616 1.00 1.00 N ATOM 287 CA HIS A 19 7.558 -7.121 -0.505 1.00 1.00 C ATOM 288 C HIS A 19 6.890 -6.795 -1.840 1.00 1.00 C ATOM 289 O HIS A 19 7.509 -6.636 -2.872 1.00 1.00 O ATOM 290 CB HIS A 19 7.374 -8.611 -0.145 1.00 1.00 C ATOM 291 CG HIS A 19 8.157 -8.933 1.114 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.429 -8.693 1.179 1.00 1.00 N ATOM 293 CD2 HIS A 19 7.707 -9.489 2.286 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.701 -9.114 2.380 1.00 1.00 C ATOM 295 NE2 HIS A 19 8.723 -9.603 3.101 1.00 1.00 N ATOM 0 H HIS A 19 5.969 -6.382 0.719 1.00 1.00 H new ATOM 0 HA HIS A 19 8.615 -6.884 -0.626 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.317 -8.831 0.006 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.716 -9.239 -0.968 1.00 1.00 H new ATOM 0 HD2 HIS A 19 6.689 -9.782 2.498 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.706 -9.062 2.772 1.00 1.00 H new ATOM 0 HE2 HIS A 19 8.748 -9.975 4.050 1.00 1.00 H new ATOM 303 N SER A 20 5.602 -6.706 -1.758 1.00 1.00 N ATOM 304 CA SER A 20 4.728 -6.401 -2.922 1.00 1.00 C ATOM 305 C SER A 20 4.321 -4.943 -3.071 1.00 1.00 C ATOM 306 O SER A 20 3.252 -4.507 -2.671 1.00 1.00 O ATOM 307 CB SER A 20 3.481 -7.224 -2.825 1.00 1.00 C ATOM 308 OG SER A 20 3.906 -8.582 -2.753 1.00 1.00 O ATOM 0 H SER A 20 5.089 -6.839 -0.886 1.00 1.00 H new ATOM 0 HA SER A 20 5.329 -6.640 -3.800 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.901 -6.950 -1.943 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.839 -7.062 -3.691 1.00 1.00 H new ATOM 0 HG SER A 20 3.495 -9.092 -3.482 1.00 1.00 H new ATOM 314 N MET A 21 5.204 -4.194 -3.668 1.00 1.00 N ATOM 315 CA MET A 21 4.906 -2.750 -3.887 1.00 1.00 C ATOM 316 C MET A 21 3.638 -2.679 -4.728 1.00 1.00 C ATOM 317 O MET A 21 3.038 -1.630 -4.816 1.00 1.00 O ATOM 318 CB MET A 21 6.073 -2.080 -4.633 1.00 1.00 C ATOM 319 CG MET A 21 7.202 -1.743 -3.646 1.00 1.00 C ATOM 320 SD MET A 21 8.259 -0.359 -4.138 1.00 1.00 S ATOM 321 CE MET A 21 7.043 0.944 -3.803 1.00 1.00 C ATOM 0 H MET A 21 6.110 -4.513 -4.011 1.00 1.00 H new ATOM 0 HA MET A 21 4.772 -2.231 -2.938 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.446 -2.744 -5.413 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.727 -1.172 -5.126 1.00 1.00 H new ATOM 0 HG2 MET A 21 6.760 -1.516 -2.676 1.00 1.00 H new ATOM 0 HG3 MET A 21 7.825 -2.628 -3.514 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.287 1.829 -4.390 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.048 0.592 -4.075 1.00 1.00 H new ATOM 0 HE3 MET A 21 7.062 1.195 -2.743 1.00 1.00 H new HETATM 331 N DNP A 22 3.214 -3.777 -5.316 1.00 1.00 N HETATM 332 CA DNP A 22 1.965 -3.678 -6.131 1.00 1.00 C HETATM 333 CB DNP A 22 1.582 -5.029 -6.736 1.00 1.00 C HETATM 334 NG DNP A 22 2.697 -5.566 -7.594 1.00 1.00 N HETATM 335 C DNP A 22 0.793 -3.197 -5.275 1.00 1.00 C HETATM 336 O DNP A 22 -0.301 -3.126 -5.792 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.421 -6.466 -7.987 1.00 1.00 H new HETATM 0 HG2 DNP A 22 2.890 -4.910 -8.351 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.536 -5.686 -7.026 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.356 -5.738 -5.940 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.677 -4.921 -7.334 1.00 1.00 H new HETATM 0 HA DNP A 22 2.169 -2.964 -6.929 1.00 1.00 H new HETATM 0 H DNP A 22 3.693 -4.673 -5.224 1.00 1.00 H new ATOM 344 N TYR A 23 1.016 -2.928 -4.013 1.00 1.00 N ATOM 345 CA TYR A 23 -0.095 -2.418 -3.165 1.00 1.00 C ATOM 346 C TYR A 23 0.532 -1.160 -2.534 1.00 1.00 C ATOM 347 O TYR A 23 0.133 -0.039 -2.780 1.00 1.00 O ATOM 348 CB TYR A 23 -0.461 -3.523 -2.136 1.00 1.00 C ATOM 349 CG TYR A 23 -0.563 -4.848 -2.911 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.575 -5.034 -3.820 1.00 1.00 C ATOM 351 CD2 TYR A 23 0.341 -5.863 -2.713 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.695 -6.211 -4.520 1.00 1.00 C ATOM 353 CE2 TYR A 23 0.225 -7.048 -3.412 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.795 -7.228 -4.321 1.00 1.00 C ATOM 355 OH TYR A 23 -0.930 -8.407 -5.021 1.00 1.00 O ATOM 0 H TYR A 23 1.913 -3.039 -3.540 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.028 -2.177 -3.675 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.298 -3.590 -1.357 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.405 -3.292 -1.642 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.289 -4.242 -3.988 1.00 1.00 H new ATOM 0 HD2 TYR A 23 1.147 -5.733 -2.006 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.500 -6.336 -5.229 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.940 -7.840 -3.245 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.212 -9.023 -4.765 1.00 1.00 H new ATOM 365 N ARG A 24 1.526 -1.394 -1.734 1.00 1.00 N ATOM 366 CA ARG A 24 2.307 -0.351 -1.008 1.00 1.00 C ATOM 367 C ARG A 24 2.774 0.801 -1.922 1.00 1.00 C ATOM 368 O ARG A 24 3.033 1.891 -1.475 1.00 1.00 O ATOM 369 CB ARG A 24 3.427 -1.186 -0.377 1.00 1.00 C ATOM 370 CG ARG A 24 4.680 -0.465 -0.021 1.00 1.00 C ATOM 371 CD ARG A 24 4.726 -0.113 1.457 1.00 1.00 C ATOM 372 NE ARG A 24 6.160 -0.255 1.785 1.00 1.00 N ATOM 373 CZ ARG A 24 6.828 0.685 2.374 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.805 0.655 3.669 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.458 1.569 1.655 1.00 1.00 N ATOM 0 H ARG A 24 1.854 -2.340 -1.539 1.00 1.00 H new ATOM 0 HA ARG A 24 1.738 0.204 -0.263 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.035 -1.653 0.526 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.682 -1.990 -1.067 1.00 1.00 H new ATOM 0 HG2 ARG A 24 5.541 -1.084 -0.275 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.757 0.446 -0.615 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.367 0.899 1.643 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.107 -0.785 2.052 1.00 1.00 H new ATOM 0 HE ARG A 24 6.639 -1.121 1.539 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.284 -0.076 4.153 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.308 1.363 4.205 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.423 1.517 0.637 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.987 2.313 2.110 1.00 1.00 H new ATOM 389 N LEU A 25 2.880 0.548 -3.193 1.00 1.00 N ATOM 390 CA LEU A 25 3.335 1.612 -4.141 1.00 1.00 C ATOM 391 C LEU A 25 2.406 2.801 -4.113 1.00 1.00 C ATOM 392 O LEU A 25 2.722 3.870 -3.638 1.00 1.00 O ATOM 393 CB LEU A 25 3.375 0.969 -5.511 1.00 1.00 C ATOM 394 CG LEU A 25 3.858 1.926 -6.635 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.301 2.398 -6.357 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.858 1.147 -7.960 1.00 1.00 C ATOM 0 H LEU A 25 2.671 -0.353 -3.624 1.00 1.00 H new ATOM 0 HA LEU A 25 4.317 1.995 -3.863 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.034 0.101 -5.476 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.379 0.603 -5.760 1.00 1.00 H new ATOM 0 HG LEU A 25 3.197 2.792 -6.679 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.625 3.068 -7.154 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.334 2.925 -5.404 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.965 1.534 -6.317 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.194 1.800 -8.766 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.531 0.293 -7.880 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.849 0.795 -8.175 1.00 1.00 H new ATOM 408 N SER A 26 1.264 2.567 -4.664 1.00 1.00 N ATOM 409 CA SER A 26 0.252 3.645 -4.698 1.00 1.00 C ATOM 410 C SER A 26 -1.149 3.098 -4.608 1.00 1.00 C ATOM 411 O SER A 26 -2.111 3.716 -5.035 1.00 1.00 O ATOM 412 CB SER A 26 0.465 4.480 -5.976 1.00 1.00 C ATOM 413 OG SER A 26 1.194 5.582 -5.431 1.00 1.00 O ATOM 0 H SER A 26 0.984 1.684 -5.091 1.00 1.00 H new ATOM 0 HA SER A 26 0.377 4.287 -3.826 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.030 3.941 -6.737 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.475 4.787 -6.435 1.00 1.00 H new ATOM 0 HG SER A 26 1.844 5.252 -4.776 1.00 1.00 H new ATOM 419 N PHE A 27 -1.212 1.920 -4.047 1.00 1.00 N ATOM 420 CA PHE A 27 -2.566 1.318 -3.894 1.00 1.00 C ATOM 421 C PHE A 27 -2.911 1.548 -2.411 1.00 1.00 C ATOM 422 O PHE A 27 -4.034 1.897 -2.105 1.00 1.00 O ATOM 423 CB PHE A 27 -2.543 -0.169 -4.178 1.00 1.00 C ATOM 424 CG PHE A 27 -1.876 -0.495 -5.528 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.525 -0.281 -5.749 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.635 -1.028 -6.550 1.00 1.00 C ATOM 427 CE1 PHE A 27 0.053 -0.589 -6.957 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.058 -1.341 -7.762 1.00 1.00 C ATOM 429 CZ PHE A 27 -0.715 -1.121 -7.960 1.00 1.00 C ATOM 0 H PHE A 27 -0.425 1.370 -3.703 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.285 1.758 -4.585 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.009 -0.681 -3.378 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.563 -0.553 -4.177 1.00 1.00 H new ATOM 0 HD1 PHE A 27 0.083 0.134 -4.959 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.690 -1.201 -6.399 1.00 1.00 H new ATOM 0 HE1 PHE A 27 1.107 -0.413 -7.115 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.660 -1.759 -8.555 1.00 1.00 H new ATOM 0 HZ PHE A 27 -0.264 -1.368 -8.909 1.00 1.00 H new ATOM 439 N CYS A 28 -1.938 1.356 -1.547 1.00 1.00 N ATOM 440 CA CYS A 28 -2.164 1.548 -0.077 1.00 1.00 C ATOM 441 C CYS A 28 -1.408 2.815 0.428 1.00 1.00 C ATOM 442 O CYS A 28 -0.678 2.779 1.403 1.00 1.00 O ATOM 443 CB CYS A 28 -1.642 0.295 0.674 1.00 1.00 C ATOM 444 SG CYS A 28 -1.414 -1.267 -0.221 1.00 1.00 S ATOM 0 H CYS A 28 -0.991 1.073 -1.800 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.229 1.683 0.112 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.681 0.559 1.117 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.329 0.100 1.497 1.00 1.00 H new ATOM 449 N ARG A 29 -1.614 3.914 -0.252 1.00 1.00 N ATOM 450 CA ARG A 29 -0.955 5.212 0.124 1.00 1.00 C ATOM 451 C ARG A 29 -0.897 5.451 1.647 1.00 1.00 C ATOM 452 O ARG A 29 0.173 5.498 2.224 1.00 1.00 O ATOM 453 CB ARG A 29 -1.712 6.401 -0.485 1.00 1.00 C ATOM 454 CG ARG A 29 -1.221 6.829 -1.911 1.00 1.00 C ATOM 455 CD ARG A 29 -1.642 5.823 -2.972 1.00 1.00 C ATOM 456 NE ARG A 29 -1.181 6.322 -4.316 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.048 6.840 -5.139 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.058 6.122 -5.527 1.00 1.00 N ATOM 459 NH2 ARG A 29 -1.846 8.063 -5.517 1.00 1.00 N ATOM 0 H ARG A 29 -2.222 3.972 -1.069 1.00 1.00 H new ATOM 0 HA ARG A 29 0.061 5.137 -0.263 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.771 6.150 -0.541 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.622 7.254 0.187 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -1.627 7.810 -2.157 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.135 6.925 -1.909 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.207 4.846 -2.761 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.725 5.697 -2.966 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.198 6.255 -4.580 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.164 5.166 -5.188 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -3.745 6.514 -6.171 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -1.036 8.577 -5.171 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -2.497 8.512 -6.161 1.00 1.00 H new ATOM 473 N LYS A 30 -2.057 5.571 2.243 1.00 1.00 N ATOM 474 CA LYS A 30 -2.136 5.822 3.727 1.00 1.00 C ATOM 475 C LYS A 30 -1.951 4.509 4.458 1.00 1.00 C ATOM 476 O LYS A 30 -1.165 4.371 5.372 1.00 1.00 O ATOM 477 CB LYS A 30 -3.501 6.383 4.128 1.00 1.00 C ATOM 478 CG LYS A 30 -3.667 7.681 3.392 1.00 1.00 C ATOM 479 CD LYS A 30 -5.000 8.364 3.762 1.00 1.00 C ATOM 480 CE LYS A 30 -4.692 9.853 3.983 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.978 9.994 5.291 1.00 1.00 N ATOM 0 H LYS A 30 -2.958 5.507 1.770 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.360 6.543 3.986 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.298 5.686 3.868 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.554 6.540 5.205 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.836 8.346 3.629 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.634 7.500 2.318 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.734 8.235 2.966 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.425 7.920 4.662 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.076 10.238 3.170 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.614 10.435 3.988 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.183 10.928 5.700 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.301 9.252 5.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.953 9.900 5.139 1.00 1.00 H new ATOM 495 N THR A 31 -2.744 3.589 3.995 1.00 1.00 N ATOM 496 CA THR A 31 -2.788 2.195 4.506 1.00 1.00 C ATOM 497 C THR A 31 -1.400 1.653 4.838 1.00 1.00 C ATOM 498 O THR A 31 -1.259 0.923 5.800 1.00 1.00 O ATOM 499 CB THR A 31 -3.507 1.413 3.424 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.860 1.772 3.662 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.538 -0.055 3.657 1.00 1.00 C ATOM 0 H THR A 31 -3.403 3.761 3.236 1.00 1.00 H new ATOM 0 HA THR A 31 -3.314 2.118 5.457 1.00 1.00 H new ATOM 0 HB THR A 31 -3.043 1.616 2.459 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.437 1.322 3.011 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.070 -0.542 2.839 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.518 -0.437 3.706 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.049 -0.263 4.597 1.00 1.00 H new ATOM 509 N CYS A 32 -0.437 2.011 4.032 1.00 1.00 N ATOM 510 CA CYS A 32 0.963 1.542 4.284 1.00 1.00 C ATOM 511 C CYS A 32 1.762 2.771 4.700 1.00 1.00 C ATOM 512 O CYS A 32 2.573 2.718 5.602 1.00 1.00 O ATOM 513 CB CYS A 32 1.575 0.920 3.006 1.00 1.00 C ATOM 514 SG CYS A 32 1.323 -0.867 2.809 1.00 1.00 S ATOM 0 H CYS A 32 -0.555 2.606 3.212 1.00 1.00 H new ATOM 0 HA CYS A 32 0.979 0.773 5.056 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.153 1.427 2.138 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.646 1.121 3.002 1.00 1.00 H new ATOM 519 N GLY A 33 1.514 3.846 4.007 1.00 1.00 N ATOM 520 CA GLY A 33 2.224 5.130 4.314 1.00 1.00 C ATOM 521 C GLY A 33 3.314 5.257 3.281 1.00 1.00 C ATOM 522 O GLY A 33 4.475 5.415 3.593 1.00 1.00 O ATOM 0 H GLY A 33 0.848 3.896 3.236 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.539 5.976 4.265 1.00 1.00 H new ATOM 0 HA3 GLY A 33 2.640 5.115 5.321 1.00 1.00 H new ATOM 526 N THR A 34 2.884 5.161 2.056 1.00 1.00 N ATOM 527 CA THR A 34 3.814 5.257 0.904 1.00 1.00 C ATOM 528 C THR A 34 3.399 6.207 -0.223 1.00 1.00 C ATOM 529 O THR A 34 3.719 5.994 -1.376 1.00 1.00 O ATOM 530 CB THR A 34 4.024 3.813 0.371 1.00 1.00 C ATOM 531 OG1 THR A 34 3.177 2.927 1.112 1.00 1.00 O ATOM 532 CG2 THR A 34 5.358 3.266 0.845 1.00 1.00 C ATOM 0 H THR A 34 1.907 5.017 1.802 1.00 1.00 H new ATOM 0 HA THR A 34 4.736 5.709 1.270 1.00 1.00 H new ATOM 0 HB THR A 34 3.884 3.859 -0.709 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.810 2.246 0.511 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.492 2.254 0.464 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.163 3.902 0.477 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.378 3.249 1.935 1.00 1.00 H new ATOM 540 N CYS A 35 2.682 7.227 0.155 1.00 1.00 N ATOM 541 CA CYS A 35 2.209 8.261 -0.797 1.00 1.00 C ATOM 542 C CYS A 35 3.279 9.369 -0.978 1.00 1.00 C ATOM 543 O CYS A 35 4.326 9.273 -0.353 1.00 1.00 O ATOM 544 CB CYS A 35 0.973 8.798 -0.194 1.00 1.00 C ATOM 545 SG CYS A 35 1.151 9.302 1.537 1.00 1.00 S ATOM 546 OXT CYS A 35 2.973 10.270 -1.748 1.00 1.00 O ATOM 0 H CYS A 35 2.396 7.389 1.121 1.00 1.00 H new ATOM 0 HA CYS A 35 2.026 7.855 -1.792 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.640 9.656 -0.778 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.190 8.042 -0.262 1.00 1.00 H new TER 551 CYS A 35