USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 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 THR N :NH3+ 138:sc= 1.53 (180deg=0.583) USER MOD Single : A 1 THR OG1 : rot 170:sc= 1.49 USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 2.24 (180deg=2.05) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.25 K(o=1.3,f=-8.8!) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 2.46 (180deg=2.24) USER MOD Single : A 20 GLN : amide:sc= -0.481 X(o=-0.48,f=-0.046) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1.02) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.635 K(o=0.63,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 1.13 (180deg=0.879) USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0.457 (180deg=0.442) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -2.43 K(o=-2.4,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.237 0.162 0.115 1.00 1.00 N ATOM 2 CA THR A 1 2.047 0.461 -1.118 1.00 1.00 C ATOM 3 C THR A 1 2.063 1.933 -1.446 1.00 1.00 C ATOM 4 O THR A 1 1.313 2.714 -0.874 1.00 1.00 O ATOM 5 CB THR A 1 1.555 -0.335 -2.342 1.00 1.00 C ATOM 6 OG1 THR A 1 0.897 -1.532 -1.940 1.00 1.00 O ATOM 7 CG2 THR A 1 2.745 -0.788 -3.200 1.00 1.00 C ATOM 0 H1 THR A 1 0.666 -0.693 -0.044 1.00 1.00 H new ATOM 0 H2 THR A 1 1.876 0.007 0.921 1.00 1.00 H new ATOM 0 H3 THR A 1 0.609 0.965 0.321 1.00 1.00 H new ATOM 0 HA THR A 1 3.065 0.148 -0.886 1.00 1.00 H new ATOM 0 HB THR A 1 0.883 0.323 -2.893 1.00 1.00 H new ATOM 0 HG1 THR A 1 0.458 -1.940 -2.715 1.00 1.00 H new ATOM 0 HG21 THR A 1 2.380 -1.349 -4.061 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.299 0.085 -3.544 1.00 1.00 H new ATOM 0 HG23 THR A 1 3.402 -1.423 -2.605 1.00 1.00 H new ATOM 17 N VAL A 2 2.913 2.359 -2.383 1.00 1.00 N ATOM 18 CA VAL A 2 2.962 3.683 -2.938 1.00 1.00 C ATOM 19 C VAL A 2 2.994 3.301 -4.390 1.00 1.00 C ATOM 20 O VAL A 2 3.717 2.385 -4.767 1.00 1.00 O ATOM 21 CB VAL A 2 4.227 4.464 -2.594 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.172 5.886 -3.186 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.409 4.526 -1.065 1.00 1.00 C ATOM 0 H VAL A 2 3.619 1.743 -2.787 1.00 1.00 H new ATOM 0 HA VAL A 2 2.161 4.335 -2.590 1.00 1.00 H new ATOM 0 HB VAL A 2 5.081 3.948 -3.032 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.084 6.423 -2.927 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.081 5.825 -4.271 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.311 6.416 -2.779 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.314 5.085 -0.829 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.548 5.022 -0.616 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.493 3.515 -0.667 1.00 1.00 H new ATOM 33 N ILE A 3 2.135 3.905 -5.196 1.00 1.00 N ATOM 34 CA ILE A 3 1.994 3.672 -6.597 1.00 1.00 C ATOM 35 C ILE A 3 2.592 4.888 -7.290 1.00 1.00 C ATOM 36 O ILE A 3 3.388 5.638 -6.729 1.00 1.00 O ATOM 37 CB ILE A 3 0.510 3.473 -6.954 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.341 3.045 -5.728 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.464 2.422 -8.079 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.808 2.737 -6.073 1.00 1.00 C ATOM 0 H ILE A 3 1.484 4.612 -4.853 1.00 1.00 H new ATOM 0 HA ILE A 3 2.508 2.766 -6.917 1.00 1.00 H new ATOM 0 HB ILE A 3 0.071 4.414 -7.285 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.110 2.162 -5.274 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.311 3.838 -4.981 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.572 2.245 -8.369 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.025 2.786 -8.940 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.906 1.491 -7.725 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.341 2.445 -5.168 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.276 3.625 -6.499 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.848 1.923 -6.797 1.00 1.00 H new ATOM 52 N ASP A 4 2.154 5.152 -8.521 1.00 1.00 N ATOM 53 CA ASP A 4 2.450 6.349 -9.256 1.00 1.00 C ATOM 54 C ASP A 4 1.160 6.931 -9.809 1.00 1.00 C ATOM 55 O ASP A 4 0.982 7.244 -10.988 1.00 1.00 O ATOM 56 CB ASP A 4 3.590 6.155 -10.286 1.00 1.00 C ATOM 57 CG ASP A 4 4.393 7.432 -10.351 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.851 8.468 -10.811 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.536 7.445 -9.840 1.00 1.00 O ATOM 0 H ASP A 4 1.562 4.504 -9.040 1.00 1.00 H new ATOM 0 HA ASP A 4 2.865 7.099 -8.583 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.227 5.320 -9.994 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.179 5.915 -11.266 1.00 1.00 H new ATOM 64 N VAL A 5 0.209 7.104 -8.883 1.00 1.00 N ATOM 65 CA VAL A 5 -1.035 7.788 -9.079 1.00 1.00 C ATOM 66 C VAL A 5 -0.892 9.101 -8.343 1.00 1.00 C ATOM 67 O VAL A 5 -0.676 9.130 -7.131 1.00 1.00 O ATOM 68 CB VAL A 5 -2.216 6.980 -8.563 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.531 7.762 -8.759 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.257 5.647 -9.336 1.00 1.00 C ATOM 0 H VAL A 5 0.311 6.745 -7.934 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.240 7.942 -10.138 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.103 6.789 -7.496 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.366 7.170 -8.385 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.480 8.703 -8.212 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.678 7.967 -9.819 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.097 5.048 -8.984 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.375 5.847 -10.401 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.328 5.102 -9.171 1.00 1.00 H new ATOM 80 N LYS A 6 -0.925 10.220 -9.084 1.00 1.00 N ATOM 81 CA LYS A 6 -0.592 11.535 -8.577 1.00 1.00 C ATOM 82 C LYS A 6 -1.865 12.275 -8.219 1.00 1.00 C ATOM 83 O LYS A 6 -2.879 12.194 -8.912 1.00 1.00 O ATOM 84 CB LYS A 6 0.322 12.364 -9.526 1.00 1.00 C ATOM 85 CG LYS A 6 0.424 11.909 -10.998 1.00 1.00 C ATOM 86 CD LYS A 6 1.390 10.723 -11.213 1.00 1.00 C ATOM 87 CE LYS A 6 1.532 10.275 -12.674 1.00 1.00 C ATOM 88 NZ LYS A 6 2.210 8.969 -12.720 1.00 1.00 N ATOM 0 H LYS A 6 -1.190 10.222 -10.069 1.00 1.00 H new ATOM 0 HA LYS A 6 0.008 11.395 -7.678 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.032 13.395 -9.517 1.00 1.00 H new ATOM 0 HB3 LYS A 6 1.327 12.368 -9.105 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.568 11.628 -11.352 1.00 1.00 H new ATOM 0 HG3 LYS A 6 0.754 12.750 -11.608 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.374 10.999 -10.833 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.045 9.877 -10.619 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.550 10.204 -13.142 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.101 11.013 -13.239 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.459 8.742 -13.704 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.075 9.006 -12.144 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.576 8.235 -12.345 1.00 1.00 H new ATOM 102 N CYS A 7 -1.853 12.970 -7.073 1.00 1.00 N ATOM 103 CA CYS A 7 -3.047 13.502 -6.478 1.00 1.00 C ATOM 104 C CYS A 7 -2.902 14.837 -5.796 1.00 1.00 C ATOM 105 O CYS A 7 -1.843 15.257 -5.338 1.00 1.00 O ATOM 106 CB CYS A 7 -3.607 12.514 -5.423 1.00 1.00 C ATOM 107 SG CYS A 7 -2.348 11.713 -4.379 1.00 1.00 S ATOM 0 H CYS A 7 -1.003 13.170 -6.545 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.716 13.645 -7.327 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.305 13.050 -4.779 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.177 11.741 -5.937 1.00 1.00 H new ATOM 112 N THR A 8 -4.065 15.491 -5.653 1.00 1.00 N ATOM 113 CA THR A 8 -4.339 16.479 -4.623 1.00 1.00 C ATOM 114 C THR A 8 -5.206 15.860 -3.547 1.00 1.00 C ATOM 115 O THR A 8 -5.084 16.112 -2.352 1.00 1.00 O ATOM 116 CB THR A 8 -4.933 17.779 -5.185 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.351 18.689 -4.175 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.162 17.515 -6.070 1.00 1.00 C ATOM 0 H THR A 8 -4.858 15.335 -6.275 1.00 1.00 H new ATOM 0 HA THR A 8 -3.391 16.777 -4.175 1.00 1.00 H new ATOM 0 HB THR A 8 -4.118 18.215 -5.762 1.00 1.00 H new ATOM 0 HG1 THR A 8 -5.718 19.496 -4.593 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.550 18.462 -6.446 1.00 1.00 H new ATOM 0 HG22 THR A 8 -5.877 16.881 -6.909 1.00 1.00 H new ATOM 0 HG23 THR A 8 -6.932 17.015 -5.483 1.00 1.00 H new ATOM 126 N SER A 9 -6.091 14.955 -3.961 1.00 1.00 N ATOM 127 CA SER A 9 -7.169 14.429 -3.142 1.00 1.00 C ATOM 128 C SER A 9 -6.908 12.990 -2.759 1.00 1.00 C ATOM 129 O SER A 9 -6.401 12.230 -3.584 1.00 1.00 O ATOM 130 CB SER A 9 -8.519 14.429 -3.902 1.00 1.00 C ATOM 131 OG SER A 9 -9.163 15.695 -3.815 1.00 1.00 O ATOM 0 H SER A 9 -6.073 14.560 -4.901 1.00 1.00 H new ATOM 0 HA SER A 9 -7.217 15.075 -2.265 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.349 14.176 -4.949 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.170 13.658 -3.490 1.00 1.00 H new ATOM 0 HG SER A 9 -10.011 15.665 -4.305 1.00 1.00 H new ATOM 137 N PRO A 10 -7.286 12.502 -1.575 1.00 1.00 N ATOM 138 CA PRO A 10 -7.133 11.090 -1.224 1.00 1.00 C ATOM 139 C PRO A 10 -8.014 10.203 -2.080 1.00 1.00 C ATOM 140 O PRO A 10 -7.656 9.066 -2.359 1.00 1.00 O ATOM 141 CB PRO A 10 -7.539 11.041 0.249 1.00 1.00 C ATOM 142 CG PRO A 10 -8.488 12.230 0.439 1.00 1.00 C ATOM 143 CD PRO A 10 -7.906 13.281 -0.494 1.00 1.00 C ATOM 0 HA PRO A 10 -6.122 10.720 -1.393 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.032 10.100 0.491 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.669 11.122 0.901 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.513 11.975 0.171 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.504 12.573 1.474 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.680 13.946 -0.876 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -7.173 13.905 0.017 1.00 1.00 H new ATOM 151 N LYS A 11 -9.159 10.717 -2.567 1.00 1.00 N ATOM 152 CA LYS A 11 -10.104 9.973 -3.384 1.00 1.00 C ATOM 153 C LYS A 11 -9.485 9.388 -4.646 1.00 1.00 C ATOM 154 O LYS A 11 -9.764 8.260 -5.038 1.00 1.00 O ATOM 155 CB LYS A 11 -11.346 10.847 -3.706 1.00 1.00 C ATOM 156 CG LYS A 11 -12.495 10.073 -4.382 1.00 1.00 C ATOM 157 CD LYS A 11 -13.838 10.832 -4.428 1.00 1.00 C ATOM 158 CE LYS A 11 -13.853 12.056 -5.357 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.206 12.662 -5.392 1.00 1.00 N ATOM 0 H LYS A 11 -9.448 11.680 -2.394 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.423 9.114 -2.794 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.715 11.292 -2.782 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.042 11.668 -4.356 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.198 9.824 -5.401 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.642 9.131 -3.853 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -14.619 10.142 -4.747 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -14.091 11.156 -3.419 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -13.127 12.792 -5.011 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -13.554 11.761 -6.363 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -15.200 13.488 -6.024 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.891 11.962 -5.743 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.477 12.961 -4.434 1.00 1.00 H new ATOM 173 N GLN A 12 -8.541 10.127 -5.251 1.00 1.00 N ATOM 174 CA GLN A 12 -7.795 9.719 -6.437 1.00 1.00 C ATOM 175 C GLN A 12 -6.938 8.474 -6.238 1.00 1.00 C ATOM 176 O GLN A 12 -6.613 7.752 -7.175 1.00 1.00 O ATOM 177 CB GLN A 12 -6.866 10.869 -6.893 1.00 1.00 C ATOM 178 CG GLN A 12 -7.609 12.152 -7.328 1.00 1.00 C ATOM 179 CD GLN A 12 -6.614 13.279 -7.609 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.330 14.108 -6.740 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.046 13.303 -8.833 1.00 1.00 N ATOM 0 H GLN A 12 -8.273 11.051 -4.913 1.00 1.00 H new ATOM 0 HA GLN A 12 -8.549 9.480 -7.187 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.186 11.116 -6.078 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.254 10.518 -7.724 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.201 11.951 -8.221 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -8.304 12.459 -6.547 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.303 12.603 -9.528 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.359 14.022 -9.063 1.00 1.00 H new ATOM 190 N CYS A 13 -6.575 8.189 -4.982 1.00 1.00 N ATOM 191 CA CYS A 13 -5.786 7.038 -4.598 1.00 1.00 C ATOM 192 C CYS A 13 -6.668 5.804 -4.423 1.00 1.00 C ATOM 193 O CYS A 13 -6.214 4.663 -4.544 1.00 1.00 O ATOM 194 CB CYS A 13 -5.041 7.431 -3.293 1.00 1.00 C ATOM 195 SG CYS A 13 -3.846 6.267 -2.568 1.00 1.00 S ATOM 0 H CYS A 13 -6.835 8.777 -4.190 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.065 6.769 -5.370 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.514 8.365 -3.485 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.796 7.641 -2.535 1.00 1.00 H new ATOM 200 N LEU A 14 -7.980 5.998 -4.146 1.00 1.00 N ATOM 201 CA LEU A 14 -8.849 4.934 -3.688 1.00 1.00 C ATOM 202 C LEU A 14 -9.176 3.879 -4.736 1.00 1.00 C ATOM 203 O LEU A 14 -8.927 2.707 -4.443 1.00 1.00 O ATOM 204 CB LEU A 14 -10.107 5.498 -2.981 1.00 1.00 C ATOM 205 CG LEU A 14 -11.005 4.444 -2.293 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.265 3.664 -1.193 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.251 5.115 -1.702 1.00 1.00 C ATOM 0 H LEU A 14 -8.446 6.901 -4.240 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.271 4.384 -2.945 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.789 6.224 -2.233 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.705 6.038 -3.715 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.297 3.727 -3.061 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.942 2.938 -0.744 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.411 3.144 -1.627 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.916 4.357 -0.427 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -12.876 4.363 -1.220 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -11.949 5.861 -0.967 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -12.816 5.599 -2.499 1.00 1.00 H new ATOM 219 N PRO A 15 -9.681 4.142 -5.943 1.00 1.00 N ATOM 220 CA PRO A 15 -9.917 3.083 -6.916 1.00 1.00 C ATOM 221 C PRO A 15 -8.666 2.316 -7.359 1.00 1.00 C ATOM 222 O PRO A 15 -8.866 1.117 -7.533 1.00 1.00 O ATOM 223 CB PRO A 15 -10.707 3.757 -8.052 1.00 1.00 C ATOM 224 CG PRO A 15 -10.453 5.265 -7.919 1.00 1.00 C ATOM 225 CD PRO A 15 -10.012 5.471 -6.465 1.00 1.00 C ATOM 0 HA PRO A 15 -10.488 2.267 -6.474 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.377 3.392 -9.025 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.771 3.533 -7.971 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.683 5.598 -8.615 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.353 5.837 -8.142 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.150 6.136 -6.411 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -10.807 5.932 -5.879 1.00 1.00 H new ATOM 233 N PRO A 16 -7.420 2.781 -7.538 1.00 1.00 N ATOM 234 CA PRO A 16 -6.288 1.880 -7.728 1.00 1.00 C ATOM 235 C PRO A 16 -5.934 1.115 -6.478 1.00 1.00 C ATOM 236 O PRO A 16 -5.641 -0.069 -6.534 1.00 1.00 O ATOM 237 CB PRO A 16 -5.128 2.782 -8.180 1.00 1.00 C ATOM 238 CG PRO A 16 -5.549 4.209 -7.818 1.00 1.00 C ATOM 239 CD PRO A 16 -7.070 4.163 -7.863 1.00 1.00 C ATOM 0 HA PRO A 16 -6.524 1.110 -8.463 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.200 2.508 -7.678 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -4.951 2.686 -9.251 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.187 4.494 -6.830 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.150 4.935 -8.526 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.507 4.859 -7.147 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.444 4.443 -8.848 1.00 1.00 H new ATOM 247 N CYS A 17 -5.955 1.754 -5.306 1.00 1.00 N ATOM 248 CA CYS A 17 -5.647 1.106 -4.055 1.00 1.00 C ATOM 249 C CYS A 17 -6.544 -0.089 -3.793 1.00 1.00 C ATOM 250 O CYS A 17 -6.122 -1.214 -3.538 1.00 1.00 O ATOM 251 CB CYS A 17 -5.756 2.110 -2.887 1.00 1.00 C ATOM 252 SG CYS A 17 -5.283 1.446 -1.269 1.00 1.00 S ATOM 0 H CYS A 17 -6.189 2.742 -5.211 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.622 0.741 -4.127 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.128 2.973 -3.108 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.783 2.470 -2.830 1.00 1.00 H new ATOM 257 N LYS A 18 -7.846 0.133 -3.930 1.00 1.00 N ATOM 258 CA LYS A 18 -8.873 -0.872 -3.833 1.00 1.00 C ATOM 259 C LYS A 18 -8.927 -1.855 -4.993 1.00 1.00 C ATOM 260 O LYS A 18 -9.627 -2.865 -4.945 1.00 1.00 O ATOM 261 CB LYS A 18 -10.223 -0.130 -3.608 1.00 1.00 C ATOM 262 CG LYS A 18 -11.516 -0.958 -3.504 1.00 1.00 C ATOM 263 CD LYS A 18 -11.621 -1.844 -2.249 1.00 1.00 C ATOM 264 CE LYS A 18 -12.037 -3.288 -2.560 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.855 -4.089 -2.929 1.00 1.00 N ATOM 0 H LYS A 18 -8.221 1.062 -4.120 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.640 -1.522 -2.990 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.130 0.453 -2.692 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.350 0.579 -4.426 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.368 -0.278 -3.523 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.595 -1.593 -4.386 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -10.659 -1.852 -1.737 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.344 -1.405 -1.562 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.527 -3.728 -1.692 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.761 -3.298 -3.374 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.160 -5.030 -3.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.337 -3.612 -3.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.233 -4.191 -2.102 1.00 1.00 H new ATOM 279 N ALA A 19 -8.163 -1.613 -6.060 1.00 1.00 N ATOM 280 CA ALA A 19 -8.148 -2.471 -7.228 1.00 1.00 C ATOM 281 C ALA A 19 -7.468 -3.784 -6.938 1.00 1.00 C ATOM 282 O ALA A 19 -8.026 -4.877 -6.991 1.00 1.00 O ATOM 283 CB ALA A 19 -7.369 -1.792 -8.371 1.00 1.00 C ATOM 0 H ALA A 19 -7.537 -0.811 -6.130 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.186 -2.648 -7.509 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.363 -2.444 -9.245 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.848 -0.847 -8.627 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.344 -1.604 -8.051 1.00 1.00 H new ATOM 289 N GLN A 20 -6.179 -3.624 -6.646 1.00 1.00 N ATOM 290 CA GLN A 20 -5.164 -4.612 -6.664 1.00 1.00 C ATOM 291 C GLN A 20 -4.545 -4.795 -5.303 1.00 1.00 C ATOM 292 O GLN A 20 -4.048 -5.867 -4.975 1.00 1.00 O ATOM 293 CB GLN A 20 -4.086 -4.256 -7.729 1.00 1.00 C ATOM 294 CG GLN A 20 -3.357 -2.903 -7.492 1.00 1.00 C ATOM 295 CD GLN A 20 -2.389 -2.468 -8.602 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.977 -1.309 -8.661 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.999 -3.396 -9.498 1.00 1.00 N ATOM 0 H GLN A 20 -5.813 -2.713 -6.370 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.621 -5.563 -6.938 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.343 -5.053 -7.754 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -4.560 -4.230 -8.710 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.108 -2.124 -7.364 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.802 -2.969 -6.556 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -2.353 -4.350 -9.431 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.350 -3.144 -10.244 1.00 1.00 H new ATOM 306 N PHE A 21 -4.531 -3.737 -4.471 1.00 1.00 N ATOM 307 CA PHE A 21 -3.716 -3.739 -3.290 1.00 1.00 C ATOM 308 C PHE A 21 -4.414 -4.166 -2.020 1.00 1.00 C ATOM 309 O PHE A 21 -3.755 -4.677 -1.120 1.00 1.00 O ATOM 310 CB PHE A 21 -3.102 -2.336 -3.121 1.00 1.00 C ATOM 311 CG PHE A 21 -1.893 -2.136 -3.998 1.00 1.00 C ATOM 312 CD1 PHE A 21 -0.849 -3.078 -4.030 1.00 1.00 C ATOM 313 CD2 PHE A 21 -1.810 -1.008 -4.832 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.219 -2.924 -4.910 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.730 -0.848 -5.709 1.00 1.00 C ATOM 316 CZ PHE A 21 0.274 -1.811 -5.755 1.00 1.00 C ATOM 0 H PHE A 21 -5.077 -2.887 -4.612 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.952 -4.501 -3.444 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.852 -1.582 -3.360 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.821 -2.187 -2.078 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.876 -3.929 -3.366 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.586 -0.258 -4.796 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.005 -3.664 -4.940 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.676 0.021 -6.348 1.00 1.00 H new ATOM 0 HZ PHE A 21 1.097 -1.698 -6.445 1.00 1.00 H new ATOM 326 N GLY A 22 -5.741 -4.005 -1.863 1.00 1.00 N ATOM 327 CA GLY A 22 -6.321 -4.625 -0.680 1.00 1.00 C ATOM 328 C GLY A 22 -7.813 -4.703 -0.599 1.00 1.00 C ATOM 329 O GLY A 22 -8.565 -4.174 -1.420 1.00 1.00 O ATOM 0 H GLY A 22 -6.374 -3.499 -2.482 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.927 -5.639 -0.605 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -5.965 -4.079 0.194 1.00 1.00 H new ATOM 333 N ILE A 23 -8.294 -5.441 0.410 1.00 1.00 N ATOM 334 CA ILE A 23 -9.667 -5.820 0.592 1.00 1.00 C ATOM 335 C ILE A 23 -10.551 -4.664 0.984 1.00 1.00 C ATOM 336 O ILE A 23 -11.539 -4.379 0.315 1.00 1.00 O ATOM 337 CB ILE A 23 -9.787 -7.060 1.478 1.00 1.00 C ATOM 338 CG1 ILE A 23 -11.254 -7.519 1.550 1.00 1.00 C ATOM 339 CG2 ILE A 23 -9.160 -6.866 2.876 1.00 1.00 C ATOM 340 CD1 ILE A 23 -11.435 -8.927 2.127 1.00 1.00 C ATOM 0 H ILE A 23 -7.690 -5.799 1.150 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.063 -6.119 -0.378 1.00 1.00 H new ATOM 0 HB ILE A 23 -9.203 -7.855 1.014 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -11.816 -6.812 2.160 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.684 -7.489 0.549 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -9.277 -7.781 3.457 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -8.100 -6.636 2.771 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -9.660 -6.044 3.388 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -12.495 -9.179 2.146 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -10.902 -9.646 1.505 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -11.037 -8.959 3.141 1.00 1.00 H new ATOM 352 N ARG A 24 -10.186 -3.939 2.041 1.00 1.00 N ATOM 353 CA ARG A 24 -10.908 -2.802 2.540 1.00 1.00 C ATOM 354 C ARG A 24 -9.938 -1.624 2.586 1.00 1.00 C ATOM 355 O ARG A 24 -10.031 -0.731 3.430 1.00 1.00 O ATOM 356 CB ARG A 24 -11.406 -3.202 3.942 1.00 1.00 C ATOM 357 CG ARG A 24 -12.410 -2.211 4.558 1.00 1.00 C ATOM 358 CD ARG A 24 -12.253 -2.026 6.068 1.00 1.00 C ATOM 359 NE ARG A 24 -10.852 -1.533 6.265 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.984 -2.031 7.149 1.00 1.00 C ATOM 361 NH1 ARG A 24 -10.336 -2.893 8.094 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.697 -1.751 7.028 1.00 1.00 N ATOM 0 H ARG A 24 -9.347 -4.147 2.583 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.757 -2.511 1.922 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.872 -4.186 3.883 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.548 -3.295 4.608 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.296 -1.243 4.070 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.422 -2.557 4.348 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.979 -1.310 6.454 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.418 -2.964 6.598 1.00 1.00 H new ATOM 0 HE ARG A 24 -10.538 -0.759 5.680 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.305 -3.202 8.167 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.637 -3.247 8.748 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.374 -1.158 6.263 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.028 -2.128 7.699 1.00 1.00 H new ATOM 376 N ALA A 25 -8.973 -1.645 1.643 1.00 1.00 N ATOM 377 CA ALA A 25 -7.801 -0.785 1.636 1.00 1.00 C ATOM 378 C ALA A 25 -8.051 0.708 1.676 1.00 1.00 C ATOM 379 O ALA A 25 -9.036 1.224 1.146 1.00 1.00 O ATOM 380 CB ALA A 25 -6.885 -1.135 0.447 1.00 1.00 C ATOM 0 H ALA A 25 -9.001 -2.284 0.848 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.316 -1.000 2.588 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.012 -0.482 0.456 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.563 -2.173 0.529 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.431 -0.997 -0.486 1.00 1.00 H new ATOM 386 N GLY A 26 -7.121 1.458 2.312 1.00 1.00 N ATOM 387 CA GLY A 26 -7.292 2.877 2.562 1.00 1.00 C ATOM 388 C GLY A 26 -6.294 3.582 1.741 1.00 1.00 C ATOM 389 O GLY A 26 -5.326 3.006 1.276 1.00 1.00 O ATOM 0 H GLY A 26 -6.239 1.082 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.301 3.196 2.301 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.150 3.102 3.619 1.00 1.00 H new ATOM 393 N ALA A 27 -6.477 4.863 1.497 1.00 1.00 N ATOM 394 CA ALA A 27 -5.843 5.431 0.346 1.00 1.00 C ATOM 395 C ALA A 27 -5.748 6.913 0.552 1.00 1.00 C ATOM 396 O ALA A 27 -6.741 7.598 0.787 1.00 1.00 O ATOM 397 CB ALA A 27 -6.742 5.114 -0.851 1.00 1.00 C ATOM 0 H ALA A 27 -7.038 5.502 2.060 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.842 5.033 0.181 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -6.300 5.528 -1.757 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.841 4.034 -0.956 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.726 5.555 -0.693 1.00 1.00 H new ATOM 403 N LYS A 28 -4.528 7.465 0.531 1.00 1.00 N ATOM 404 CA LYS A 28 -4.376 8.815 0.975 1.00 1.00 C ATOM 405 C LYS A 28 -3.243 9.417 0.187 1.00 1.00 C ATOM 406 O LYS A 28 -2.386 8.717 -0.336 1.00 1.00 O ATOM 407 CB LYS A 28 -4.241 8.769 2.525 1.00 1.00 C ATOM 408 CG LYS A 28 -3.567 9.930 3.259 1.00 1.00 C ATOM 409 CD LYS A 28 -2.043 9.725 3.303 1.00 1.00 C ATOM 410 CE LYS A 28 -1.299 10.684 4.238 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.653 12.084 3.915 1.00 1.00 N ATOM 0 H LYS A 28 -3.674 7.001 0.220 1.00 1.00 H new ATOM 0 HA LYS A 28 -5.221 9.477 0.788 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -5.244 8.661 2.937 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -3.693 7.861 2.778 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.800 10.869 2.758 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.960 10.004 4.273 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.836 8.701 3.614 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.645 9.839 2.295 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -1.555 10.466 5.275 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -0.223 10.540 4.138 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -0.961 12.726 4.351 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -1.645 12.215 2.883 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.602 12.296 4.283 1.00 1.00 H new ATOM 425 N CYS A 29 -3.238 10.752 0.039 1.00 1.00 N ATOM 426 CA CYS A 29 -2.250 11.443 -0.752 1.00 1.00 C ATOM 427 C CYS A 29 -1.130 11.989 0.120 1.00 1.00 C ATOM 428 O CYS A 29 -1.359 12.468 1.236 1.00 1.00 O ATOM 429 CB CYS A 29 -2.904 12.592 -1.562 1.00 1.00 C ATOM 430 SG CYS A 29 -1.880 13.098 -2.972 1.00 1.00 S ATOM 0 H CYS A 29 -3.926 11.368 0.471 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.820 10.722 -1.448 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.882 12.272 -1.921 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.069 13.448 -0.908 1.00 1.00 H new ATOM 435 N MET A 30 0.117 11.907 -0.331 1.00 1.00 N ATOM 436 CA MET A 30 1.238 12.567 0.288 1.00 1.00 C ATOM 437 C MET A 30 2.322 12.778 -0.729 1.00 1.00 C ATOM 438 O MET A 30 2.600 11.906 -1.545 1.00 1.00 O ATOM 439 CB MET A 30 1.823 11.702 1.421 1.00 1.00 C ATOM 440 CG MET A 30 2.936 12.343 2.269 1.00 1.00 C ATOM 441 SD MET A 30 3.576 11.210 3.535 1.00 1.00 S ATOM 442 CE MET A 30 4.811 12.385 4.166 1.00 1.00 C ATOM 0 H MET A 30 0.372 11.365 -1.157 1.00 1.00 H new ATOM 0 HA MET A 30 0.888 13.518 0.690 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.009 11.416 2.087 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.214 10.784 0.982 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.752 12.655 1.617 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.551 13.242 2.750 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.367 11.925 4.983 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.500 12.654 3.365 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.308 13.281 4.529 1.00 1.00 H new ATOM 452 N ASN A 31 2.962 13.958 -0.707 1.00 1.00 N ATOM 453 CA ASN A 31 4.046 14.343 -1.605 1.00 1.00 C ATOM 454 C ASN A 31 3.556 14.422 -3.050 1.00 1.00 C ATOM 455 O ASN A 31 4.283 14.173 -4.007 1.00 1.00 O ATOM 456 CB ASN A 31 5.249 13.376 -1.423 1.00 1.00 C ATOM 457 CG ASN A 31 6.613 14.013 -1.654 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.438 13.990 -0.741 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.876 14.559 -2.855 1.00 1.00 N ATOM 0 H ASN A 31 2.726 14.691 -0.038 1.00 1.00 H new ATOM 0 HA ASN A 31 4.393 15.344 -1.349 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.220 12.966 -0.413 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.132 12.538 -2.110 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.789 14.976 -3.037 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.162 14.556 -3.584 1.00 1.00 H new ATOM 466 N GLY A 32 2.256 14.737 -3.197 1.00 1.00 N ATOM 467 CA GLY A 32 1.546 14.736 -4.472 1.00 1.00 C ATOM 468 C GLY A 32 1.230 13.370 -5.030 1.00 1.00 C ATOM 469 O GLY A 32 0.839 13.250 -6.186 1.00 1.00 O ATOM 0 H GLY A 32 1.664 15.004 -2.410 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.613 15.286 -4.350 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.144 15.280 -5.203 1.00 1.00 H new ATOM 473 N LYS A 33 1.389 12.275 -4.256 1.00 1.00 N ATOM 474 CA LYS A 33 1.239 10.948 -4.789 1.00 1.00 C ATOM 475 C LYS A 33 0.553 10.031 -3.784 1.00 1.00 C ATOM 476 O LYS A 33 0.566 10.232 -2.569 1.00 1.00 O ATOM 477 CB LYS A 33 2.629 10.426 -5.252 1.00 1.00 C ATOM 478 CG LYS A 33 2.585 9.464 -6.449 1.00 1.00 C ATOM 479 CD LYS A 33 3.875 9.478 -7.296 1.00 1.00 C ATOM 480 CE LYS A 33 5.061 8.713 -6.694 1.00 1.00 C ATOM 481 NZ LYS A 33 6.174 8.656 -7.664 1.00 1.00 N ATOM 0 H LYS A 33 1.621 12.307 -3.263 1.00 1.00 H new ATOM 0 HA LYS A 33 0.586 10.965 -5.662 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.255 11.280 -5.512 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.110 9.921 -4.414 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.409 8.452 -6.085 1.00 1.00 H new ATOM 0 HG3 LYS A 33 1.739 9.726 -7.085 1.00 1.00 H new ATOM 0 HD2 LYS A 33 3.651 9.057 -8.276 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.175 10.514 -7.455 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.392 9.202 -5.778 1.00 1.00 H new ATOM 0 HE3 LYS A 33 4.753 7.703 -6.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.878 7.960 -7.344 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 5.808 8.375 -8.596 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.621 9.592 -7.735 1.00 1.00 H new ATOM 495 N CYS A 34 -0.127 9.014 -4.303 1.00 1.00 N ATOM 496 CA CYS A 34 -0.935 8.061 -3.559 1.00 1.00 C ATOM 497 C CYS A 34 -0.156 7.131 -2.671 1.00 1.00 C ATOM 498 O CYS A 34 0.926 6.649 -2.972 1.00 1.00 O ATOM 499 CB CYS A 34 -1.775 7.223 -4.552 1.00 1.00 C ATOM 500 SG CYS A 34 -2.671 5.705 -4.089 1.00 1.00 S ATOM 0 H CYS A 34 -0.128 8.825 -5.305 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.561 8.657 -2.895 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.518 7.901 -4.972 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -1.102 6.946 -5.363 1.00 1.00 H new ATOM 505 N LYS A 35 -0.775 6.838 -1.532 1.00 1.00 N ATOM 506 CA LYS A 35 -0.226 6.073 -0.458 1.00 1.00 C ATOM 507 C LYS A 35 -1.371 5.236 0.021 1.00 1.00 C ATOM 508 O LYS A 35 -2.221 5.631 0.813 1.00 1.00 O ATOM 509 CB LYS A 35 0.465 6.897 0.647 1.00 1.00 C ATOM 510 CG LYS A 35 1.748 7.574 0.130 1.00 1.00 C ATOM 511 CD LYS A 35 2.789 7.877 1.222 1.00 1.00 C ATOM 512 CE LYS A 35 4.098 8.435 0.638 1.00 1.00 C ATOM 513 NZ LYS A 35 5.101 8.678 1.704 1.00 1.00 N ATOM 0 H LYS A 35 -1.726 7.154 -1.340 1.00 1.00 H new ATOM 0 HA LYS A 35 0.611 5.463 -0.798 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.223 7.656 1.020 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.709 6.247 1.488 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.205 6.932 -0.623 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.478 8.506 -0.367 1.00 1.00 H new ATOM 0 HD2 LYS A 35 2.373 8.595 1.929 1.00 1.00 H new ATOM 0 HD3 LYS A 35 3.002 6.966 1.781 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.502 7.733 -0.092 1.00 1.00 H new ATOM 0 HE3 LYS A 35 3.895 9.365 0.107 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 6.001 8.973 1.274 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 4.758 9.427 2.339 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 5.248 7.804 2.248 1.00 1.00 H new ATOM 527 N CYS A 36 -1.417 4.056 -0.581 1.00 1.00 N ATOM 528 CA CYS A 36 -2.340 2.975 -0.354 1.00 1.00 C ATOM 529 C CYS A 36 -1.951 2.135 0.848 1.00 1.00 C ATOM 530 O CYS A 36 -0.824 1.643 0.957 1.00 1.00 O ATOM 531 CB CYS A 36 -2.382 2.112 -1.630 1.00 1.00 C ATOM 532 SG CYS A 36 -3.456 0.655 -1.570 1.00 1.00 S ATOM 0 H CYS A 36 -0.741 3.819 -1.307 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.326 3.386 -0.135 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -2.703 2.742 -2.460 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.368 1.782 -1.855 1.00 1.00 H new ATOM 537 N TYR A 37 -2.889 1.932 1.780 1.00 1.00 N ATOM 538 CA TYR A 37 -2.739 1.182 2.997 1.00 1.00 C ATOM 539 C TYR A 37 -3.422 -0.144 2.753 1.00 1.00 C ATOM 540 O TYR A 37 -4.653 -0.171 2.760 1.00 1.00 O ATOM 541 CB TYR A 37 -3.474 1.907 4.150 1.00 1.00 C ATOM 542 CG TYR A 37 -2.753 3.188 4.522 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.886 4.354 3.749 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.908 3.219 5.646 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.158 5.509 4.066 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.202 4.384 5.981 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.323 5.529 5.183 1.00 1.00 C ATOM 548 OH TYR A 37 -0.607 6.700 5.507 1.00 1.00 O ATOM 0 H TYR A 37 -3.828 2.319 1.682 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.689 1.067 3.265 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.497 2.133 3.850 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.534 1.252 5.019 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.556 4.360 2.902 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.801 2.336 6.258 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.244 6.387 3.443 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -0.566 4.398 6.853 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.074 6.545 6.315 1.00 1.00 H new ATOM 558 N PRO A 38 -2.733 -1.246 2.477 1.00 1.00 N ATOM 559 CA PRO A 38 -3.362 -2.437 1.922 1.00 1.00 C ATOM 560 C PRO A 38 -3.962 -3.327 2.995 1.00 1.00 C ATOM 561 O PRO A 38 -3.525 -4.457 3.194 1.00 1.00 O ATOM 562 CB PRO A 38 -2.181 -3.105 1.196 1.00 1.00 C ATOM 563 CG PRO A 38 -0.976 -2.797 2.091 1.00 1.00 C ATOM 564 CD PRO A 38 -1.282 -1.389 2.603 1.00 1.00 C ATOM 0 HA PRO A 38 -4.210 -2.223 1.272 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.334 -4.179 1.088 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.048 -2.700 0.193 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.886 -3.513 2.908 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.040 -2.830 1.534 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.962 -1.267 3.638 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.759 -0.634 2.017 1.00 1.00 H new ATOM 572 N HIS A 39 -4.977 -2.823 3.691 1.00 1.00 N ATOM 573 CA HIS A 39 -5.781 -3.577 4.615 1.00 1.00 C ATOM 574 C HIS A 39 -7.253 -3.228 4.332 1.00 1.00 C ATOM 575 O HIS A 39 -7.655 -2.088 4.681 1.00 1.00 O ATOM 576 CB HIS A 39 -5.393 -3.174 6.059 1.00 1.00 C ATOM 577 CG HIS A 39 -6.248 -3.707 7.185 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.022 -3.348 8.498 1.00 1.00 N ATOM 579 CD2 HIS A 39 -7.405 -4.424 7.192 1.00 1.00 C ATOM 580 CE1 HIS A 39 -7.042 -3.844 9.234 1.00 1.00 C ATOM 581 NE2 HIS A 39 -7.923 -4.473 8.483 1.00 1.00 N ATOM 582 OXT HIS A 39 -8.003 -4.078 3.783 1.00 1.00 O ATOM 0 H HIS A 39 -5.262 -1.846 3.617 1.00 1.00 H new ATOM 0 HA HIS A 39 -5.625 -4.650 4.502 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -4.367 -3.497 6.234 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.399 -2.086 6.118 1.00 1.00 H new ATOM 0 HD1 HIS A 39 -5.231 -2.808 8.849 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -7.854 -4.886 6.325 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -7.124 -3.738 10.306 1.00 1.00 H new TER 590 HIS A 39