USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 269 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 7 LYS NZ :NH3+ 146:sc= 1.06 (180deg=0.19) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0287) USER MOD Single : A 13 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.9!) USER MOD Single : A 15 HIS : no HD1:sc= -0.451 K(o=-0.45,f=-2.3) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 -3.392 -4.668 -4.874 1.00 0.00 N ATOM 40 CA CYS A 4 -4.557 -5.517 -4.657 1.00 0.00 C ATOM 41 C CYS A 4 -5.693 -4.728 -4.012 1.00 0.00 C ATOM 42 O CYS A 4 -5.468 -3.680 -3.406 1.00 0.00 O ATOM 43 CB CYS A 4 -4.186 -6.711 -3.775 1.00 0.00 C ATOM 44 SG CYS A 4 -3.703 -6.260 -2.077 1.00 0.00 S ATOM 0 HA CYS A 4 -4.896 -5.881 -5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.034 -7.394 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.364 -7.253 -4.243 1.00 0.00 H new ATOM 49 N ILE A 5 -6.912 -5.239 -4.148 1.00 0.00 N ATOM 50 CA ILE A 5 -8.082 -4.583 -3.578 1.00 0.00 C ATOM 51 C ILE A 5 -8.288 -4.992 -2.123 1.00 0.00 C ATOM 52 O ILE A 5 -8.349 -6.175 -1.788 1.00 0.00 O ATOM 53 CB ILE A 5 -9.357 -4.912 -4.377 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.142 -4.622 -5.864 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.538 -4.116 -3.842 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.398 -4.762 -6.695 1.00 0.00 C ATOM 0 H ILE A 5 -7.115 -6.105 -4.648 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.898 -3.510 -3.629 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.577 -5.973 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.753 -3.610 -5.976 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.382 -5.300 -6.252 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.431 -4.360 -4.417 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.701 -4.367 -2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.329 -3.050 -3.931 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.171 -4.542 -7.738 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.777 -5.781 -6.613 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.153 -4.064 -6.333 1.00 0.00 H new ATOM 68 N PRO A 6 -8.400 -3.992 -1.237 1.00 0.00 N ATOM 69 CA PRO A 6 -8.603 -4.222 0.196 1.00 0.00 C ATOM 70 C PRO A 6 -9.989 -4.779 0.502 1.00 0.00 C ATOM 71 O PRO A 6 -10.732 -5.157 -0.404 1.00 0.00 O ATOM 72 CB PRO A 6 -8.440 -2.828 0.806 1.00 0.00 C ATOM 73 CG PRO A 6 -8.785 -1.889 -0.297 1.00 0.00 C ATOM 74 CD PRO A 6 -8.336 -2.558 -1.567 1.00 0.00 C ATOM 0 HA PRO A 6 -7.906 -4.960 0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.100 -2.691 1.663 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.421 -2.667 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.856 -1.690 -0.319 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.285 -0.930 -0.163 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.987 -2.309 -2.405 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.327 -2.254 -1.846 1.00 0.00 H new ATOM 82 N LYS A 7 -10.332 -4.827 1.785 1.00 0.00 N ATOM 83 CA LYS A 7 -11.630 -5.336 2.212 1.00 0.00 C ATOM 84 C LYS A 7 -12.722 -4.294 1.992 1.00 0.00 C ATOM 85 O LYS A 7 -12.699 -3.220 2.593 1.00 0.00 O ATOM 86 CB LYS A 7 -11.583 -5.736 3.688 1.00 0.00 C ATOM 87 CG LYS A 7 -12.735 -6.631 4.113 1.00 0.00 C ATOM 88 CD LYS A 7 -12.703 -6.911 5.606 1.00 0.00 C ATOM 89 CE LYS A 7 -12.853 -5.632 6.416 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.281 -5.909 7.815 1.00 0.00 N ATOM 0 H LYS A 7 -9.729 -4.519 2.548 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.864 -6.215 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.642 -6.250 3.887 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.589 -4.834 4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.681 -6.157 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.687 -7.572 3.564 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.504 -7.603 5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.764 -7.399 5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.905 -5.095 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.583 -4.981 5.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.848 -5.212 8.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.317 -5.843 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.977 -6.865 8.088 1.00 0.00 H new ATOM 104 N TRP A 8 -13.677 -4.619 1.129 1.00 0.00 N ATOM 105 CA TRP A 8 -14.779 -3.711 0.831 1.00 0.00 C ATOM 106 C TRP A 8 -14.270 -2.436 0.167 1.00 0.00 C ATOM 107 O TRP A 8 -14.254 -1.369 0.780 1.00 0.00 O ATOM 108 CB TRP A 8 -15.542 -3.365 2.111 1.00 0.00 C ATOM 109 CG TRP A 8 -15.901 -4.566 2.932 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.219 -5.810 2.468 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.980 -4.635 4.360 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.491 -6.649 3.522 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.351 -5.953 4.693 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.772 -3.714 5.389 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.518 -6.368 6.011 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.939 -4.127 6.697 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.308 -5.445 6.999 1.00 0.00 C ATOM 0 H TRP A 8 -13.711 -5.504 0.623 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.454 -4.214 0.139 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.937 -2.689 2.715 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.453 -2.828 1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.252 -6.093 1.426 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.755 -7.631 3.445 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.486 -2.697 5.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.803 -7.383 6.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.783 -3.422 7.500 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.429 -5.738 8.032 1.00 0.00 H new ATOM 128 N LYS A 9 -13.855 -2.554 -1.090 1.00 0.00 N ATOM 129 CA LYS A 9 -13.347 -1.411 -1.838 1.00 0.00 C ATOM 130 C LYS A 9 -14.097 -1.245 -3.156 1.00 0.00 C ATOM 131 O LYS A 9 -14.090 -0.171 -3.755 1.00 0.00 O ATOM 132 CB LYS A 9 -11.850 -1.578 -2.110 1.00 0.00 C ATOM 133 CG LYS A 9 -11.066 -0.280 -2.016 1.00 0.00 C ATOM 134 CD LYS A 9 -11.439 0.678 -3.135 1.00 0.00 C ATOM 135 CE LYS A 9 -10.250 1.525 -3.563 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.279 0.745 -4.379 1.00 0.00 N ATOM 0 H LYS A 9 -13.861 -3.430 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.504 -0.516 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.438 -2.294 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.715 -2.003 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.257 0.192 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.998 -0.495 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.811 0.113 -3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.250 1.327 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.602 2.381 -4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.748 1.919 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.565 1.388 -4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.810 0.037 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.782 0.264 -5.152 1.00 0.00 H new ATOM 150 N GLY A 10 -14.746 -2.317 -3.601 1.00 0.00 N ATOM 151 CA GLY A 10 -15.494 -2.269 -4.844 1.00 0.00 C ATOM 152 C GLY A 10 -14.853 -3.098 -5.939 1.00 0.00 C ATOM 153 O GLY A 10 -13.751 -2.792 -6.395 1.00 0.00 O ATOM 0 H GLY A 10 -14.767 -3.218 -3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.508 -2.627 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.575 -1.234 -5.176 1.00 0.00 H new ATOM 157 N CYS A 11 -15.543 -4.152 -6.361 1.00 0.00 N ATOM 158 CA CYS A 11 -15.034 -5.030 -7.408 1.00 0.00 C ATOM 159 C CYS A 11 -16.057 -5.189 -8.529 1.00 0.00 C ATOM 160 O CYS A 11 -16.244 -6.282 -9.064 1.00 0.00 O ATOM 161 CB CYS A 11 -14.682 -6.400 -6.827 1.00 0.00 C ATOM 162 SG CYS A 11 -16.110 -7.315 -6.161 1.00 0.00 S ATOM 0 H CYS A 11 -16.456 -4.419 -5.994 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.134 -4.576 -7.822 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.209 -7.001 -7.603 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.946 -6.268 -6.033 1.00 0.00 H new ATOM 167 N VAL A 12 -16.717 -4.090 -8.881 1.00 0.00 N ATOM 168 CA VAL A 12 -17.720 -4.106 -9.939 1.00 0.00 C ATOM 169 C VAL A 12 -17.184 -4.785 -11.194 1.00 0.00 C ATOM 170 O VAL A 12 -17.937 -5.394 -11.953 1.00 0.00 O ATOM 171 CB VAL A 12 -18.181 -2.680 -10.297 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.054 -2.107 -9.191 1.00 0.00 C ATOM 173 CG2 VAL A 12 -16.981 -1.783 -10.560 1.00 0.00 C ATOM 0 H VAL A 12 -16.575 -3.177 -8.449 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.572 -4.671 -9.559 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.777 -2.727 -11.209 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.370 -1.100 -9.462 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.932 -2.739 -9.056 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.487 -2.072 -8.261 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.325 -0.780 -10.811 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.357 -1.740 -9.668 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.400 -2.186 -11.390 1.00 0.00 H new ATOM 183 N ASN A 13 -15.876 -4.677 -11.406 1.00 0.00 N ATOM 184 CA ASN A 13 -15.238 -5.281 -12.570 1.00 0.00 C ATOM 185 C ASN A 13 -13.985 -6.051 -12.165 1.00 0.00 C ATOM 186 O ASN A 13 -13.668 -7.090 -12.743 1.00 0.00 O ATOM 187 CB ASN A 13 -14.880 -4.205 -13.597 1.00 0.00 C ATOM 188 CG ASN A 13 -16.052 -3.846 -14.490 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.999 -4.619 -14.632 1.00 0.00 O ATOM 190 ND2 ASN A 13 -15.993 -2.666 -15.097 1.00 0.00 N ATOM 0 H ASN A 13 -15.238 -4.177 -10.787 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.944 -5.981 -13.018 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.535 -3.311 -13.077 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.052 -4.555 -14.213 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -16.753 -2.369 -15.710 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.188 -2.057 -14.950 1.00 0.00 H new ATOM 197 N ARG A 14 -13.276 -5.533 -11.167 1.00 0.00 N ATOM 198 CA ARG A 14 -12.056 -6.170 -10.685 1.00 0.00 C ATOM 199 C ARG A 14 -12.383 -7.342 -9.764 1.00 0.00 C ATOM 200 O ARG A 14 -12.197 -7.261 -8.549 1.00 0.00 O ATOM 201 CB ARG A 14 -11.183 -5.155 -9.946 1.00 0.00 C ATOM 202 CG ARG A 14 -11.049 -3.825 -10.670 1.00 0.00 C ATOM 203 CD ARG A 14 -9.677 -3.208 -10.452 1.00 0.00 C ATOM 204 NE ARG A 14 -9.222 -2.459 -11.621 1.00 0.00 N ATOM 205 CZ ARG A 14 -9.718 -1.280 -11.977 1.00 0.00 C ATOM 206 NH1 ARG A 14 -10.680 -0.717 -11.258 1.00 0.00 N ATOM 207 NH2 ARG A 14 -9.252 -0.660 -13.054 1.00 0.00 N ATOM 0 H ARG A 14 -13.525 -4.674 -10.677 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.508 -6.549 -11.548 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.604 -4.979 -8.956 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.190 -5.581 -9.799 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.218 -3.972 -11.737 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.818 -3.138 -10.317 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.711 -2.545 -9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.958 -3.995 -10.223 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.483 -2.864 -12.195 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.041 -1.190 -10.429 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.059 0.189 -11.534 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.512 -1.089 -13.609 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.634 0.246 -13.326 1.00 0.00 H new ATOM 221 N HIS A 15 -12.873 -8.430 -10.350 1.00 0.00 N ATOM 222 CA HIS A 15 -13.226 -9.619 -9.582 1.00 0.00 C ATOM 223 C HIS A 15 -11.974 -10.344 -9.098 1.00 0.00 C ATOM 224 O HIS A 15 -11.843 -10.655 -7.915 1.00 0.00 O ATOM 225 CB HIS A 15 -14.082 -10.562 -10.427 1.00 0.00 C ATOM 226 CG HIS A 15 -15.445 -10.022 -10.733 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.679 -8.699 -11.042 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.651 -10.636 -10.778 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.969 -8.521 -11.262 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.581 -9.682 -11.109 1.00 0.00 N ATOM 0 H HIS A 15 -13.035 -8.513 -11.354 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.800 -9.302 -8.711 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.564 -10.769 -11.363 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.186 -11.512 -9.903 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.845 -11.681 -10.589 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.443 -7.586 -11.522 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.582 -9.843 -11.219 1.00 0.00 H new ATOM 238 N GLY A 16 -11.057 -10.613 -10.022 1.00 0.00 N ATOM 239 CA GLY A 16 -9.828 -11.301 -9.670 1.00 0.00 C ATOM 240 C GLY A 16 -8.682 -10.344 -9.409 1.00 0.00 C ATOM 241 O GLY A 16 -7.637 -10.425 -10.055 1.00 0.00 O ATOM 0 H GLY A 16 -11.143 -10.367 -11.008 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.998 -11.910 -8.782 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.553 -11.982 -10.476 1.00 0.00 H new ATOM 245 N ASP A 17 -8.877 -9.434 -8.461 1.00 0.00 N ATOM 246 CA ASP A 17 -7.852 -8.456 -8.117 1.00 0.00 C ATOM 247 C ASP A 17 -7.851 -8.175 -6.617 1.00 0.00 C ATOM 248 O ASP A 17 -7.202 -7.238 -6.151 1.00 0.00 O ATOM 249 CB ASP A 17 -8.075 -7.157 -8.892 1.00 0.00 C ATOM 250 CG ASP A 17 -7.655 -7.270 -10.344 1.00 0.00 C ATOM 251 OD1 ASP A 17 -8.271 -8.071 -11.078 1.00 0.00 O ATOM 252 OD2 ASP A 17 -6.711 -6.558 -10.747 1.00 0.00 O ATOM 0 H ASP A 17 -9.736 -9.353 -7.917 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.882 -8.871 -8.391 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.129 -6.884 -8.842 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.514 -6.353 -8.416 1.00 0.00 H new ATOM 257 N CYS A 18 -8.583 -8.992 -5.867 1.00 0.00 N ATOM 258 CA CYS A 18 -8.668 -8.831 -4.421 1.00 0.00 C ATOM 259 C CYS A 18 -7.424 -9.389 -3.737 1.00 0.00 C ATOM 260 O CYS A 18 -6.876 -10.410 -4.155 1.00 0.00 O ATOM 261 CB CYS A 18 -9.917 -9.531 -3.882 1.00 0.00 C ATOM 262 SG CYS A 18 -11.435 -9.172 -4.822 1.00 0.00 S ATOM 0 H CYS A 18 -9.126 -9.772 -6.237 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.734 -7.765 -4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.747 -10.608 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.067 -9.235 -2.844 1.00 0.00 H new ATOM 267 N CYS A 19 -6.982 -8.713 -2.682 1.00 0.00 N ATOM 268 CA CYS A 19 -5.802 -9.139 -1.939 1.00 0.00 C ATOM 269 C CYS A 19 -5.909 -10.610 -1.546 1.00 0.00 C ATOM 270 O CYS A 19 -6.993 -11.192 -1.572 1.00 0.00 O ATOM 271 CB CYS A 19 -5.623 -8.278 -0.687 1.00 0.00 C ATOM 272 SG CYS A 19 -5.378 -6.506 -1.033 1.00 0.00 S ATOM 0 H CYS A 19 -7.424 -7.867 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.933 -9.015 -2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.500 -8.395 -0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.767 -8.649 -0.123 1.00 0.00 H new ATOM 277 N GLU A 20 -4.776 -11.204 -1.183 1.00 0.00 N ATOM 278 CA GLU A 20 -4.743 -12.606 -0.785 1.00 0.00 C ATOM 279 C GLU A 20 -5.707 -12.867 0.369 1.00 0.00 C ATOM 280 O GLU A 20 -5.643 -12.208 1.406 1.00 0.00 O ATOM 281 CB GLU A 20 -3.324 -13.012 -0.381 1.00 0.00 C ATOM 282 CG GLU A 20 -3.226 -14.429 0.157 1.00 0.00 C ATOM 283 CD GLU A 20 -1.802 -14.827 0.496 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.095 -14.019 1.133 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.396 -15.948 0.123 1.00 0.00 O ATOM 0 H GLU A 20 -3.870 -10.736 -1.157 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.055 -13.207 -1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.667 -12.914 -1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.959 -12.319 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.847 -14.519 1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.627 -15.123 -0.582 1.00 0.00 H new ATOM 292 N GLY A 21 -6.599 -13.835 0.180 1.00 0.00 N ATOM 293 CA GLY A 21 -7.563 -14.166 1.213 1.00 0.00 C ATOM 294 C GLY A 21 -8.897 -13.477 1.003 1.00 0.00 C ATOM 295 O GLY A 21 -9.814 -13.624 1.812 1.00 0.00 O ATOM 0 H GLY A 21 -6.671 -14.395 -0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.714 -15.245 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.160 -13.883 2.186 1.00 0.00 H new ATOM 299 N LEU A 22 -9.007 -12.722 -0.084 1.00 0.00 N ATOM 300 CA LEU A 22 -10.238 -12.006 -0.397 1.00 0.00 C ATOM 301 C LEU A 22 -10.929 -12.616 -1.613 1.00 0.00 C ATOM 302 O LEU A 22 -10.320 -13.370 -2.370 1.00 0.00 O ATOM 303 CB LEU A 22 -9.941 -10.528 -0.654 1.00 0.00 C ATOM 304 CG LEU A 22 -9.273 -9.768 0.493 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.181 -8.285 0.170 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.035 -9.986 1.792 1.00 0.00 C ATOM 0 H LEU A 22 -8.258 -12.590 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.907 -12.092 0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.301 -10.454 -1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.878 -10.027 -0.898 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.262 -10.155 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.703 -7.761 0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.591 -8.146 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.183 -7.883 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.546 -9.438 2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.058 -9.627 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.048 -11.049 2.032 1.00 0.00 H new ATOM 318 N GLU A 23 -12.203 -12.282 -1.793 1.00 0.00 N ATOM 319 CA GLU A 23 -12.975 -12.796 -2.918 1.00 0.00 C ATOM 320 C GLU A 23 -14.105 -11.839 -3.286 1.00 0.00 C ATOM 321 O GLU A 23 -14.928 -11.479 -2.444 1.00 0.00 O ATOM 322 CB GLU A 23 -13.549 -14.175 -2.584 1.00 0.00 C ATOM 323 CG GLU A 23 -14.258 -14.230 -1.241 1.00 0.00 C ATOM 324 CD GLU A 23 -15.013 -15.528 -1.033 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.879 -15.851 -1.873 1.00 0.00 O ATOM 326 OE2 GLU A 23 -14.738 -16.220 -0.031 1.00 0.00 O ATOM 0 H GLU A 23 -12.722 -11.658 -1.175 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.305 -12.886 -3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.249 -14.467 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.741 -14.907 -2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.526 -14.108 -0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.953 -13.394 -1.167 1.00 0.00 H new ATOM 333 N CYS A 24 -14.137 -11.428 -4.549 1.00 0.00 N ATOM 334 CA CYS A 24 -15.163 -10.511 -5.030 1.00 0.00 C ATOM 335 C CYS A 24 -16.554 -11.116 -4.863 1.00 0.00 C ATOM 336 O CYS A 24 -16.799 -12.255 -5.261 1.00 0.00 O ATOM 337 CB CYS A 24 -14.919 -10.166 -6.501 1.00 0.00 C ATOM 338 SG CYS A 24 -16.146 -9.019 -7.208 1.00 0.00 S ATOM 0 H CYS A 24 -13.463 -11.716 -5.259 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.108 -9.599 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.927 -9.726 -6.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -14.920 -11.087 -7.084 1.00 0.00 H new ATOM 343 N TRP A 25 -17.460 -10.346 -4.272 1.00 0.00 N ATOM 344 CA TRP A 25 -18.827 -10.806 -4.051 1.00 0.00 C ATOM 345 C TRP A 25 -19.835 -9.773 -4.545 1.00 0.00 C ATOM 346 O TRP A 25 -19.654 -8.571 -4.348 1.00 0.00 O ATOM 347 CB TRP A 25 -19.058 -11.092 -2.567 1.00 0.00 C ATOM 348 CG TRP A 25 -20.454 -11.541 -2.258 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.464 -10.781 -1.742 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.993 -12.854 -2.445 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.598 -11.543 -1.596 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.336 -12.818 -2.022 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.472 -14.057 -2.931 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.162 -13.938 -2.069 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.293 -15.168 -2.977 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.626 -15.102 -2.549 1.00 0.00 C ATOM 0 H TRP A 25 -17.274 -9.401 -3.937 1.00 0.00 H new ATOM 0 HA TRP A 25 -18.970 -11.726 -4.617 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.356 -11.859 -2.239 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.838 -10.192 -1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.383 -9.735 -1.486 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.491 -11.213 -1.230 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.447 -14.117 -3.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.189 -13.890 -1.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.901 -16.103 -3.349 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.242 -15.987 -2.599 1.00 0.00 H new ATOM 367 N LYS A 26 -20.896 -10.249 -5.187 1.00 0.00 N ATOM 368 CA LYS A 26 -21.935 -9.367 -5.707 1.00 0.00 C ATOM 369 C LYS A 26 -23.041 -9.161 -4.677 1.00 0.00 C ATOM 370 O LYS A 26 -23.332 -10.053 -3.880 1.00 0.00 O ATOM 371 CB LYS A 26 -22.524 -9.945 -6.996 1.00 0.00 C ATOM 372 CG LYS A 26 -23.270 -11.252 -6.791 1.00 0.00 C ATOM 373 CD LYS A 26 -24.170 -11.572 -7.973 1.00 0.00 C ATOM 374 CE LYS A 26 -25.527 -10.898 -7.839 1.00 0.00 C ATOM 375 NZ LYS A 26 -26.230 -10.800 -9.148 1.00 0.00 N ATOM 0 H LYS A 26 -21.060 -11.241 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.481 -8.400 -5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.203 -9.214 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.719 -10.104 -7.714 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.555 -12.062 -6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.869 -11.191 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -23.690 -11.246 -8.896 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -24.304 -12.651 -8.048 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -26.143 -11.459 -7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.397 -9.900 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -27.150 -10.335 -9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -25.654 -10.243 -9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -26.377 -11.754 -9.535 1.00 0.00 H new ATOM 389 N ARG A 27 -23.654 -7.982 -4.701 1.00 0.00 N ATOM 390 CA ARG A 27 -24.728 -7.661 -3.769 1.00 0.00 C ATOM 391 C ARG A 27 -25.814 -6.837 -4.455 1.00 0.00 C ATOM 392 O ARG A 27 -25.527 -6.017 -5.327 1.00 0.00 O ATOM 393 CB ARG A 27 -24.176 -6.895 -2.566 1.00 0.00 C ATOM 394 CG ARG A 27 -23.335 -7.750 -1.632 1.00 0.00 C ATOM 395 CD ARG A 27 -23.137 -7.075 -0.285 1.00 0.00 C ATOM 396 NE ARG A 27 -24.360 -7.074 0.513 1.00 0.00 N ATOM 397 CZ ARG A 27 -24.403 -6.722 1.793 1.00 0.00 C ATOM 398 NH1 ARG A 27 -23.296 -6.345 2.417 1.00 0.00 N ATOM 399 NH2 ARG A 27 -25.555 -6.747 2.451 1.00 0.00 N ATOM 0 H ARG A 27 -23.425 -7.234 -5.355 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.168 -8.597 -3.424 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.572 -6.061 -2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.008 -6.469 -2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -23.818 -8.716 -1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.365 -7.943 -2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -22.347 -7.587 0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -22.804 -6.049 -0.440 1.00 0.00 H new ATOM 0 HE ARG A 27 -25.229 -7.359 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -22.409 -6.325 1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -23.331 -6.075 3.400 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -26.409 -7.037 1.974 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -25.587 -6.476 3.434 1.00 0.00 H new ATOM 413 N ARG A 28 -27.061 -7.063 -4.056 1.00 0.00 N ATOM 414 CA ARG A 28 -28.191 -6.344 -4.633 1.00 0.00 C ATOM 415 C ARG A 28 -28.423 -5.023 -3.906 1.00 0.00 C ATOM 416 O ARG A 28 -28.968 -4.077 -4.475 1.00 0.00 O ATOM 417 CB ARG A 28 -29.455 -7.203 -4.571 1.00 0.00 C ATOM 418 CG ARG A 28 -30.662 -6.558 -5.232 1.00 0.00 C ATOM 419 CD ARG A 28 -30.390 -6.234 -6.693 1.00 0.00 C ATOM 420 NE ARG A 28 -31.624 -6.102 -7.463 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.447 -5.064 -7.360 1.00 0.00 C ATOM 422 NH1 ARG A 28 -32.169 -4.074 -6.524 1.00 0.00 N ATOM 423 NH2 ARG A 28 -33.551 -5.016 -8.095 1.00 0.00 N ATOM 0 H ARG A 28 -27.315 -7.739 -3.335 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.958 -6.128 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.257 -8.161 -5.051 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.691 -7.412 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.519 -7.228 -5.160 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.926 -5.645 -4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.821 -5.307 -6.759 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.772 -7.019 -7.130 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.867 -6.847 -8.115 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.321 -4.108 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.803 -3.278 -6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.768 -5.776 -8.739 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -34.182 -4.219 -8.015 1.00 0.00 H new ATOM 437 N ARG A 29 -28.007 -4.967 -2.645 1.00 0.00 N ATOM 438 CA ARG A 29 -28.171 -3.763 -1.839 1.00 0.00 C ATOM 439 C ARG A 29 -27.059 -2.759 -2.129 1.00 0.00 C ATOM 440 O ARG A 29 -27.236 -1.553 -1.950 1.00 0.00 O ATOM 441 CB ARG A 29 -28.178 -4.117 -0.351 1.00 0.00 C ATOM 442 CG ARG A 29 -29.548 -4.513 0.175 1.00 0.00 C ATOM 443 CD ARG A 29 -30.408 -3.293 0.463 1.00 0.00 C ATOM 444 NE ARG A 29 -31.808 -3.649 0.681 1.00 0.00 N ATOM 445 CZ ARG A 29 -32.256 -4.220 1.793 1.00 0.00 C ATOM 446 NH1 ARG A 29 -31.420 -4.497 2.784 1.00 0.00 N ATOM 447 NH2 ARG A 29 -33.544 -4.514 1.916 1.00 0.00 N ATOM 0 H ARG A 29 -27.554 -5.741 -2.159 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.126 -3.307 -2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.481 -4.937 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.813 -3.263 0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.049 -5.149 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.433 -5.102 1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -30.024 -2.778 1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -30.337 -2.595 -0.371 1.00 0.00 H new ATOM 0 HE ARG A 29 -32.478 -3.448 -0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -30.429 -4.271 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -31.767 -4.936 3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -34.190 -4.301 1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -33.888 -4.953 2.770 1.00 0.00 H new ATOM 461 N SER A 30 -25.915 -3.264 -2.577 1.00 0.00 N ATOM 462 CA SER A 30 -24.773 -2.412 -2.888 1.00 0.00 C ATOM 463 C SER A 30 -23.914 -3.033 -3.986 1.00 0.00 C ATOM 464 O SER A 30 -23.978 -4.237 -4.233 1.00 0.00 O ATOM 465 CB SER A 30 -23.927 -2.179 -1.634 1.00 0.00 C ATOM 466 OG SER A 30 -23.272 -0.923 -1.687 1.00 0.00 O ATOM 0 H SER A 30 -25.754 -4.259 -2.733 1.00 0.00 H new ATOM 0 HA SER A 30 -25.152 -1.455 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.562 -2.224 -0.749 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.188 -2.974 -1.537 1.00 0.00 H new ATOM 0 HG SER A 30 -22.740 -0.797 -0.874 1.00 0.00 H new ATOM 472 N PHE A 31 -23.111 -2.201 -4.642 1.00 0.00 N ATOM 473 CA PHE A 31 -22.240 -2.667 -5.714 1.00 0.00 C ATOM 474 C PHE A 31 -21.321 -3.781 -5.223 1.00 0.00 C ATOM 475 O PHE A 31 -21.117 -3.947 -4.021 1.00 0.00 O ATOM 476 CB PHE A 31 -21.406 -1.507 -6.262 1.00 0.00 C ATOM 477 CG PHE A 31 -20.752 -0.681 -5.192 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.580 -1.108 -4.588 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.308 0.522 -4.790 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.975 -0.350 -3.603 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.708 1.285 -3.806 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.540 0.847 -3.211 1.00 0.00 C ATOM 0 H PHE A 31 -23.046 -1.201 -4.450 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.868 -3.064 -6.512 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.637 -1.904 -6.924 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.046 -0.864 -6.866 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.134 -2.044 -4.890 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.221 0.868 -5.251 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -18.061 -0.694 -3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.151 2.222 -3.503 1.00 0.00 H new ATOM 0 HZ PHE A 31 -19.070 1.440 -2.441 1.00 0.00 H new ATOM 492 N GLU A 32 -20.770 -4.543 -6.163 1.00 0.00 N ATOM 493 CA GLU A 32 -19.874 -5.643 -5.826 1.00 0.00 C ATOM 494 C GLU A 32 -18.635 -5.131 -5.096 1.00 0.00 C ATOM 495 O GLU A 32 -18.106 -4.067 -5.418 1.00 0.00 O ATOM 496 CB GLU A 32 -19.459 -6.398 -7.090 1.00 0.00 C ATOM 497 CG GLU A 32 -20.615 -6.691 -8.032 1.00 0.00 C ATOM 498 CD GLU A 32 -20.479 -8.033 -8.723 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.376 -8.618 -8.674 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.476 -8.500 -9.313 1.00 0.00 O ATOM 0 H GLU A 32 -20.928 -4.419 -7.163 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.409 -6.324 -5.164 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.708 -5.814 -7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.988 -7.338 -6.803 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.550 -6.668 -7.472 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.675 -5.904 -8.784 1.00 0.00 H new ATOM 507 N VAL A 33 -18.177 -5.897 -4.111 1.00 0.00 N ATOM 508 CA VAL A 33 -17.001 -5.523 -3.335 1.00 0.00 C ATOM 509 C VAL A 33 -16.204 -6.753 -2.916 1.00 0.00 C ATOM 510 O VAL A 33 -16.763 -7.835 -2.733 1.00 0.00 O ATOM 511 CB VAL A 33 -17.389 -4.724 -2.077 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.891 -3.339 -2.458 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.437 -5.476 -1.271 1.00 0.00 C ATOM 0 H VAL A 33 -18.603 -6.781 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.384 -4.896 -3.979 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.502 -4.605 -1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.161 -2.789 -1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.106 -2.801 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.766 -3.433 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.700 -4.897 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.327 -5.628 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.037 -6.443 -0.967 1.00 0.00 H new ATOM 523 N CYS A 34 -14.895 -6.581 -2.766 1.00 0.00 N ATOM 524 CA CYS A 34 -14.020 -7.677 -2.368 1.00 0.00 C ATOM 525 C CYS A 34 -14.235 -8.040 -0.902 1.00 0.00 C ATOM 526 O CYS A 34 -13.755 -7.349 -0.003 1.00 0.00 O ATOM 527 CB CYS A 34 -12.556 -7.299 -2.602 1.00 0.00 C ATOM 528 SG CYS A 34 -12.049 -7.334 -4.352 1.00 0.00 S ATOM 0 H CYS A 34 -14.417 -5.692 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.266 -8.546 -2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.382 -6.299 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.921 -7.981 -2.037 1.00 0.00 H new ATOM 533 N VAL A 35 -14.959 -9.130 -0.668 1.00 0.00 N ATOM 534 CA VAL A 35 -15.237 -9.586 0.689 1.00 0.00 C ATOM 535 C VAL A 35 -14.193 -10.596 1.153 1.00 0.00 C ATOM 536 O VAL A 35 -13.616 -11.340 0.360 1.00 0.00 O ATOM 537 CB VAL A 35 -16.634 -10.226 0.791 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.715 -9.197 0.493 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.745 -11.416 -0.150 1.00 0.00 C ATOM 0 H VAL A 35 -15.364 -9.714 -1.400 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.200 -8.707 1.332 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.777 -10.584 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.696 -9.667 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.647 -8.380 1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.578 -8.807 -0.515 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.739 -11.856 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.581 -11.085 -1.176 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.995 -12.161 0.115 1.00 0.00 H new ATOM 549 N PRO A 36 -13.943 -10.624 2.471 1.00 0.00 N ATOM 550 CA PRO A 36 -12.968 -11.540 3.072 1.00 0.00 C ATOM 551 C PRO A 36 -13.433 -12.991 3.029 1.00 0.00 C ATOM 552 O PRO A 36 -14.559 -13.305 3.414 1.00 0.00 O ATOM 553 CB PRO A 36 -12.869 -11.052 4.520 1.00 0.00 C ATOM 554 CG PRO A 36 -14.173 -10.380 4.782 1.00 0.00 C ATOM 555 CD PRO A 36 -14.593 -9.766 3.475 1.00 0.00 C ATOM 0 HA PRO A 36 -12.017 -11.531 2.539 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.706 -11.882 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.035 -10.362 4.649 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.917 -11.095 5.134 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.071 -9.619 5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.677 -9.765 3.361 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.263 -8.730 3.393 1.00 0.00 H new ATOM 563 N LYS A 37 -12.558 -13.874 2.559 1.00 0.00 N ATOM 564 CA LYS A 37 -12.877 -15.294 2.467 1.00 0.00 C ATOM 565 C LYS A 37 -13.102 -15.891 3.852 1.00 0.00 C ATOM 566 O LYS A 37 -12.422 -15.532 4.813 1.00 0.00 O ATOM 567 CB LYS A 37 -11.751 -16.045 1.752 1.00 0.00 C ATOM 568 CG LYS A 37 -11.511 -15.571 0.330 1.00 0.00 C ATOM 569 CD LYS A 37 -10.228 -16.151 -0.242 1.00 0.00 C ATOM 570 CE LYS A 37 -10.330 -17.657 -0.426 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.149 -18.210 -1.145 1.00 0.00 N ATOM 0 H LYS A 37 -11.622 -13.631 2.236 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.797 -15.398 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.830 -15.932 2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.988 -17.109 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.354 -15.860 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.459 -14.482 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.011 -15.680 -1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.395 -15.920 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.419 -18.137 0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.237 -17.894 -0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.257 -19.239 -1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.078 -17.771 -2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.286 -18.006 -0.602 1.00 0.00 H new