USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 Set 1.1: A 24 ASN : amide:sc= -0.213 K(o=-1.8,f=-4.3) USER MOD Set 1.2: A 26 ASN : amide:sc= -1.62! C(o=-1.8!,f=-13!) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.093 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0377 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0874 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00395 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.726 K(o=-0.73,f=-6!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.139 USER MOD Single : A 20 LYS NZ :NH3+ 128:sc= 1.22 (180deg=0.18) USER MOD Single : A 21 LYS NZ :NH3+ -138:sc= 0.779 (180deg=-1.42!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.00655 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0502 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 151:sc= 1.26 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.478 -9.810 14.928 1.00 0.00 N ATOM 2 CA GLY A 1 13.706 -8.771 13.896 1.00 0.00 C ATOM 3 C GLY A 1 12.781 -8.939 12.711 1.00 0.00 C ATOM 4 O GLY A 1 12.037 -9.913 12.639 1.00 0.00 O ATOM 0 H1 GLY A 1 13.321 -9.355 15.850 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.642 -10.374 14.674 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.310 -10.431 14.985 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.557 -7.785 14.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.741 -8.817 13.558 1.00 0.00 H new ATOM 10 N SER A 2 12.825 -7.995 11.783 1.00 0.00 N ATOM 11 CA SER A 2 11.951 -8.018 10.621 1.00 0.00 C ATOM 12 C SER A 2 12.406 -9.082 9.625 1.00 0.00 C ATOM 13 O SER A 2 13.176 -8.804 8.702 1.00 0.00 O ATOM 14 CB SER A 2 11.930 -6.637 9.958 1.00 0.00 C ATOM 15 OG SER A 2 12.288 -5.618 10.886 1.00 0.00 O ATOM 0 H SER A 2 13.461 -7.199 11.813 1.00 0.00 H new ATOM 0 HA SER A 2 10.942 -8.269 10.947 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.621 -6.624 9.115 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.936 -6.437 9.559 1.00 0.00 H new ATOM 0 HG SER A 2 12.269 -4.746 10.438 1.00 0.00 H new ATOM 21 N MET A 3 11.931 -10.303 9.826 1.00 0.00 N ATOM 22 CA MET A 3 12.286 -11.420 8.963 1.00 0.00 C ATOM 23 C MET A 3 11.060 -11.916 8.211 1.00 0.00 C ATOM 24 O MET A 3 11.064 -13.000 7.626 1.00 0.00 O ATOM 25 CB MET A 3 12.894 -12.556 9.789 1.00 0.00 C ATOM 26 CG MET A 3 14.290 -12.956 9.341 1.00 0.00 C ATOM 27 SD MET A 3 15.572 -12.396 10.481 1.00 0.00 S ATOM 28 CE MET A 3 16.099 -10.883 9.679 1.00 0.00 C ATOM 0 H MET A 3 11.294 -10.546 10.585 1.00 0.00 H new ATOM 0 HA MET A 3 13.026 -11.079 8.239 1.00 0.00 H new ATOM 0 HB2 MET A 3 12.930 -12.254 10.836 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.240 -13.426 9.731 1.00 0.00 H new ATOM 0 HG2 MET A 3 14.341 -14.041 9.248 1.00 0.00 H new ATOM 0 HG3 MET A 3 14.483 -12.542 8.351 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.891 -10.417 10.265 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.472 -11.111 8.681 1.00 0.00 H new ATOM 0 HE3 MET A 3 15.254 -10.198 9.602 1.00 0.00 H new ATOM 38 N SER A 4 10.007 -11.112 8.234 1.00 0.00 N ATOM 39 CA SER A 4 8.767 -11.436 7.548 1.00 0.00 C ATOM 40 C SER A 4 8.788 -10.920 6.110 1.00 0.00 C ATOM 41 O SER A 4 7.757 -10.901 5.434 1.00 0.00 O ATOM 42 CB SER A 4 7.594 -10.820 8.310 1.00 0.00 C ATOM 43 OG SER A 4 8.059 -9.885 9.275 1.00 0.00 O ATOM 0 H SER A 4 9.989 -10.219 8.727 1.00 0.00 H new ATOM 0 HA SER A 4 8.655 -12.520 7.515 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.920 -10.325 7.611 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.021 -11.605 8.803 1.00 0.00 H new ATOM 0 HG SER A 4 7.295 -9.500 9.752 1.00 0.00 H new ATOM 49 N THR A 5 9.977 -10.525 5.648 1.00 0.00 N ATOM 50 CA THR A 5 10.154 -9.925 4.327 1.00 0.00 C ATOM 51 C THR A 5 9.510 -8.542 4.277 1.00 0.00 C ATOM 52 O THR A 5 8.285 -8.418 4.223 1.00 0.00 O ATOM 53 CB THR A 5 9.575 -10.810 3.204 1.00 0.00 C ATOM 54 OG1 THR A 5 9.787 -12.195 3.511 1.00 0.00 O ATOM 55 CG2 THR A 5 10.216 -10.477 1.865 1.00 0.00 C ATOM 0 H THR A 5 10.843 -10.613 6.180 1.00 0.00 H new ATOM 0 HA THR A 5 11.227 -9.834 4.160 1.00 0.00 H new ATOM 0 HB THR A 5 8.505 -10.614 3.134 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.415 -12.750 2.794 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.791 -11.114 1.090 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.026 -9.432 1.620 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.291 -10.646 1.924 1.00 0.00 H new ATOM 63 N LYS A 6 10.344 -7.509 4.325 1.00 0.00 N ATOM 64 CA LYS A 6 9.872 -6.128 4.301 1.00 0.00 C ATOM 65 C LYS A 6 8.985 -5.877 3.083 1.00 0.00 C ATOM 66 O LYS A 6 9.444 -5.964 1.941 1.00 0.00 O ATOM 67 CB LYS A 6 11.062 -5.163 4.289 1.00 0.00 C ATOM 68 CG LYS A 6 11.395 -4.584 5.656 1.00 0.00 C ATOM 69 CD LYS A 6 12.670 -5.190 6.225 1.00 0.00 C ATOM 70 CE LYS A 6 13.904 -4.396 5.818 1.00 0.00 C ATOM 71 NZ LYS A 6 15.135 -5.230 5.849 1.00 0.00 N ATOM 0 H LYS A 6 11.358 -7.603 4.381 1.00 0.00 H new ATOM 0 HA LYS A 6 9.280 -5.955 5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.937 -5.685 3.902 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.848 -4.345 3.600 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.509 -3.503 5.576 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.567 -4.767 6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.602 -5.224 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.769 -6.219 5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.763 -3.994 4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.025 -3.545 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.953 -4.653 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.284 -5.593 6.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.030 -6.028 5.191 1.00 0.00 H new ATOM 85 N ASN A 7 7.714 -5.587 3.338 1.00 0.00 N ATOM 86 CA ASN A 7 6.756 -5.284 2.278 1.00 0.00 C ATOM 87 C ASN A 7 7.133 -3.979 1.583 1.00 0.00 C ATOM 88 O ASN A 7 7.940 -3.208 2.105 1.00 0.00 O ATOM 89 CB ASN A 7 5.341 -5.183 2.864 1.00 0.00 C ATOM 90 CG ASN A 7 4.252 -5.374 1.824 1.00 0.00 C ATOM 91 OD1 ASN A 7 4.528 -5.653 0.659 1.00 0.00 O ATOM 92 ND2 ASN A 7 3.002 -5.224 2.242 1.00 0.00 N ATOM 0 H ASN A 7 7.319 -5.555 4.278 1.00 0.00 H new ATOM 0 HA ASN A 7 6.777 -6.089 1.543 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.224 -5.933 3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.218 -4.208 3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.228 -5.340 1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.815 -4.992 3.218 1.00 0.00 H new ATOM 99 N PHE A 8 6.561 -3.741 0.407 1.00 0.00 N ATOM 100 CA PHE A 8 6.821 -2.524 -0.345 1.00 0.00 C ATOM 101 C PHE A 8 6.289 -1.302 0.395 1.00 0.00 C ATOM 102 O PHE A 8 5.123 -0.930 0.258 1.00 0.00 O ATOM 103 CB PHE A 8 6.188 -2.607 -1.732 1.00 0.00 C ATOM 104 CG PHE A 8 6.895 -1.762 -2.747 1.00 0.00 C ATOM 105 CD1 PHE A 8 7.999 -2.254 -3.419 1.00 0.00 C ATOM 106 CD2 PHE A 8 6.463 -0.478 -3.024 1.00 0.00 C ATOM 107 CE1 PHE A 8 8.660 -1.479 -4.353 1.00 0.00 C ATOM 108 CE2 PHE A 8 7.118 0.304 -3.956 1.00 0.00 C ATOM 109 CZ PHE A 8 8.218 -0.198 -4.621 1.00 0.00 C ATOM 0 H PHE A 8 5.910 -4.382 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 8 7.901 -2.421 -0.453 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.190 -3.645 -2.065 1.00 0.00 H new ATOM 0 HB3 PHE A 8 5.146 -2.295 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.348 -3.255 -3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.603 -0.081 -2.505 1.00 0.00 H new ATOM 0 HE1 PHE A 8 9.521 -1.874 -4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.770 1.305 -4.163 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.733 0.410 -5.350 1.00 0.00 H new ATOM 119 N ARG A 9 7.150 -0.694 1.187 1.00 0.00 N ATOM 120 CA ARG A 9 6.792 0.497 1.928 1.00 0.00 C ATOM 121 C ARG A 9 7.123 1.737 1.106 1.00 0.00 C ATOM 122 O ARG A 9 8.200 1.837 0.513 1.00 0.00 O ATOM 123 CB ARG A 9 7.505 0.512 3.292 1.00 0.00 C ATOM 124 CG ARG A 9 8.428 1.700 3.521 1.00 0.00 C ATOM 125 CD ARG A 9 9.781 1.258 4.054 1.00 0.00 C ATOM 126 NE ARG A 9 10.885 1.802 3.265 1.00 0.00 N ATOM 127 CZ ARG A 9 11.778 2.674 3.730 1.00 0.00 C ATOM 128 NH1 ARG A 9 11.692 3.124 4.981 1.00 0.00 N ATOM 129 NH2 ARG A 9 12.755 3.099 2.940 1.00 0.00 N ATOM 0 H ARG A 9 8.109 -1.009 1.334 1.00 0.00 H new ATOM 0 HA ARG A 9 5.719 0.496 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.751 0.499 4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.086 -0.405 3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.564 2.243 2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.966 2.391 4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.884 1.578 5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.834 0.169 4.050 1.00 0.00 H new ATOM 0 HE ARG A 9 10.977 1.494 2.297 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.939 2.801 5.589 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.379 3.792 5.331 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.820 2.758 1.981 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.441 3.767 3.292 1.00 0.00 H new ATOM 143 N VAL A 10 6.181 2.660 1.048 1.00 0.00 N ATOM 144 CA VAL A 10 6.365 3.896 0.314 1.00 0.00 C ATOM 145 C VAL A 10 6.423 5.069 1.274 1.00 0.00 C ATOM 146 O VAL A 10 6.172 4.909 2.471 1.00 0.00 O ATOM 147 CB VAL A 10 5.226 4.134 -0.700 1.00 0.00 C ATOM 148 CG1 VAL A 10 5.678 3.772 -2.104 1.00 0.00 C ATOM 149 CG2 VAL A 10 3.974 3.352 -0.321 1.00 0.00 C ATOM 0 H VAL A 10 5.273 2.574 1.505 1.00 0.00 H new ATOM 0 HA VAL A 10 7.304 3.811 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 10 4.975 5.195 -0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.862 3.946 -2.805 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.533 4.389 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.964 2.721 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.191 3.541 -1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.203 2.286 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.632 3.668 0.664 1.00 0.00 H new ATOM 159 N SER A 11 6.771 6.236 0.756 1.00 0.00 N ATOM 160 CA SER A 11 6.765 7.452 1.548 1.00 0.00 C ATOM 161 C SER A 11 5.346 7.741 2.017 1.00 0.00 C ATOM 162 O SER A 11 4.388 7.510 1.272 1.00 0.00 O ATOM 163 CB SER A 11 7.303 8.612 0.716 1.00 0.00 C ATOM 164 OG SER A 11 7.711 8.162 -0.567 1.00 0.00 O ATOM 0 H SER A 11 7.062 6.365 -0.213 1.00 0.00 H new ATOM 0 HA SER A 11 7.406 7.327 2.421 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.535 9.378 0.611 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.146 9.074 1.230 1.00 0.00 H new ATOM 0 HG SER A 11 8.051 8.920 -1.087 1.00 0.00 H new ATOM 170 N ASP A 12 5.207 8.231 3.243 1.00 0.00 N ATOM 171 CA ASP A 12 3.888 8.439 3.823 1.00 0.00 C ATOM 172 C ASP A 12 3.078 9.434 3.004 1.00 0.00 C ATOM 173 O ASP A 12 3.622 10.255 2.264 1.00 0.00 O ATOM 174 CB ASP A 12 3.986 8.871 5.289 1.00 0.00 C ATOM 175 CG ASP A 12 3.498 10.282 5.551 1.00 0.00 C ATOM 176 OD1 ASP A 12 4.295 11.230 5.406 1.00 0.00 O ATOM 177 OD2 ASP A 12 2.317 10.446 5.930 1.00 0.00 O ATOM 0 H ASP A 12 5.985 8.490 3.850 1.00 0.00 H new ATOM 0 HA ASP A 12 3.361 7.485 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.408 8.178 5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.024 8.791 5.612 1.00 0.00 H new ATOM 182 N GLY A 13 1.776 9.340 3.150 1.00 0.00 N ATOM 183 CA GLY A 13 0.871 10.043 2.266 1.00 0.00 C ATOM 184 C GLY A 13 0.360 9.109 1.202 1.00 0.00 C ATOM 185 O GLY A 13 -0.832 9.071 0.900 1.00 0.00 O ATOM 0 H GLY A 13 1.319 8.784 3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.036 10.450 2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.383 10.887 1.805 1.00 0.00 H new ATOM 189 N ASP A 14 1.281 8.334 0.666 1.00 0.00 N ATOM 190 CA ASP A 14 0.959 7.255 -0.254 1.00 0.00 C ATOM 191 C ASP A 14 0.793 5.974 0.550 1.00 0.00 C ATOM 192 O ASP A 14 1.584 5.706 1.459 1.00 0.00 O ATOM 193 CB ASP A 14 2.071 7.075 -1.293 1.00 0.00 C ATOM 194 CG ASP A 14 1.667 7.528 -2.683 1.00 0.00 C ATOM 195 OD1 ASP A 14 0.948 8.539 -2.799 1.00 0.00 O ATOM 196 OD2 ASP A 14 2.083 6.884 -3.671 1.00 0.00 O ATOM 0 H ASP A 14 2.278 8.433 0.855 1.00 0.00 H new ATOM 0 HA ASP A 14 0.038 7.494 -0.785 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.950 7.636 -0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.359 6.024 -1.329 1.00 0.00 H new ATOM 201 N TRP A 15 -0.226 5.195 0.244 1.00 0.00 N ATOM 202 CA TRP A 15 -0.478 3.979 0.998 1.00 0.00 C ATOM 203 C TRP A 15 -0.596 2.781 0.071 1.00 0.00 C ATOM 204 O TRP A 15 -1.013 2.906 -1.083 1.00 0.00 O ATOM 205 CB TRP A 15 -1.731 4.124 1.881 1.00 0.00 C ATOM 206 CG TRP A 15 -3.034 3.933 1.162 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.594 4.771 0.243 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.943 2.836 1.315 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.797 4.264 -0.186 1.00 0.00 N ATOM 210 CE2 TRP A 15 -5.032 3.076 0.457 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.939 1.668 2.091 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -6.107 2.197 0.359 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -5.004 0.797 1.992 1.00 0.00 C ATOM 214 CH2 TRP A 15 -6.076 1.066 1.130 1.00 0.00 C ATOM 0 H TRP A 15 -0.887 5.377 -0.512 1.00 0.00 H new ATOM 0 HA TRP A 15 0.374 3.810 1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.671 3.400 2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.725 5.115 2.336 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.156 5.698 -0.098 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.414 4.700 -0.871 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.115 1.454 2.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.936 2.400 -0.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.012 -0.104 2.587 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.896 0.365 1.073 1.00 0.00 H new ATOM 225 N ILE A 16 -0.205 1.625 0.577 1.00 0.00 N ATOM 226 CA ILE A 16 -0.277 0.400 -0.186 1.00 0.00 C ATOM 227 C ILE A 16 -1.536 -0.379 0.205 1.00 0.00 C ATOM 228 O ILE A 16 -2.640 0.118 0.032 1.00 0.00 O ATOM 229 CB ILE A 16 1.004 -0.454 0.004 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.394 -0.538 1.486 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.147 0.142 -0.805 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.148 -1.800 1.849 1.00 0.00 C ATOM 0 H ILE A 16 0.168 1.513 1.520 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.339 0.647 -1.246 1.00 0.00 H new ATOM 0 HB ILE A 16 0.800 -1.464 -0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.007 0.326 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.491 -0.478 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.044 -0.462 -0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.877 0.156 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.340 1.160 -0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.389 -1.787 2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.529 -2.670 1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.069 -1.853 1.269 1.00 0.00 H new ATOM 243 N CYS A 17 -1.381 -1.567 0.754 1.00 0.00 N ATOM 244 CA CYS A 17 -2.510 -2.332 1.238 1.00 0.00 C ATOM 245 C CYS A 17 -2.265 -2.639 2.705 1.00 0.00 C ATOM 246 O CYS A 17 -1.109 -2.722 3.125 1.00 0.00 O ATOM 247 CB CYS A 17 -2.671 -3.612 0.408 1.00 0.00 C ATOM 248 SG CYS A 17 -4.342 -4.372 0.454 1.00 0.00 S ATOM 0 H CYS A 17 -0.478 -2.025 0.876 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.438 -1.769 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.421 -3.387 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.946 -4.346 0.759 1.00 0.00 H new ATOM 253 N PRO A 18 -3.326 -2.767 3.518 1.00 0.00 N ATOM 254 CA PRO A 18 -3.179 -3.004 4.943 1.00 0.00 C ATOM 255 C PRO A 18 -2.364 -4.265 5.245 1.00 0.00 C ATOM 256 O PRO A 18 -1.675 -4.354 6.264 1.00 0.00 O ATOM 257 CB PRO A 18 -4.618 -3.164 5.445 1.00 0.00 C ATOM 258 CG PRO A 18 -5.451 -2.470 4.432 1.00 0.00 C ATOM 259 CD PRO A 18 -4.736 -2.658 3.127 1.00 0.00 C ATOM 0 HA PRO A 18 -2.639 -2.191 5.428 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.893 -4.215 5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.744 -2.720 6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.455 -2.892 4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.559 -1.412 4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.078 -3.553 2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.902 -1.816 2.454 1.00 0.00 H new ATOM 267 N ASP A 19 -2.444 -5.234 4.342 1.00 0.00 N ATOM 268 CA ASP A 19 -1.769 -6.512 4.526 1.00 0.00 C ATOM 269 C ASP A 19 -0.617 -6.671 3.532 1.00 0.00 C ATOM 270 O ASP A 19 -0.308 -5.754 2.773 1.00 0.00 O ATOM 271 CB ASP A 19 -2.766 -7.663 4.378 1.00 0.00 C ATOM 272 CG ASP A 19 -2.235 -8.959 4.952 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.026 -9.031 6.180 1.00 0.00 O ATOM 274 OD2 ASP A 19 -1.993 -9.900 4.171 1.00 0.00 O ATOM 0 H ASP A 19 -2.971 -5.158 3.472 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.352 -6.536 5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.698 -7.401 4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.001 -7.804 3.323 1.00 0.00 H new ATOM 279 N LYS A 20 0.009 -7.843 3.534 1.00 0.00 N ATOM 280 CA LYS A 20 1.189 -8.088 2.715 1.00 0.00 C ATOM 281 C LYS A 20 0.842 -8.920 1.484 1.00 0.00 C ATOM 282 O LYS A 20 1.666 -9.080 0.583 1.00 0.00 O ATOM 283 CB LYS A 20 2.267 -8.796 3.543 1.00 0.00 C ATOM 284 CG LYS A 20 2.536 -8.135 4.886 1.00 0.00 C ATOM 285 CD LYS A 20 2.593 -9.153 6.021 1.00 0.00 C ATOM 286 CE LYS A 20 1.206 -9.632 6.424 1.00 0.00 C ATOM 287 NZ LYS A 20 0.474 -8.616 7.233 1.00 0.00 N ATOM 0 H LYS A 20 -0.284 -8.642 4.097 1.00 0.00 H new ATOM 0 HA LYS A 20 1.572 -7.125 2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.964 -9.830 3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.193 -8.824 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.479 -7.590 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.755 -7.404 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.197 -10.007 5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.088 -8.707 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.630 -9.866 5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.294 -10.555 6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.463 -8.448 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.360 -8.964 8.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.013 -7.727 7.244 1.00 0.00 H new ATOM 301 N LYS A 21 -0.378 -9.450 1.456 1.00 0.00 N ATOM 302 CA LYS A 21 -0.854 -10.223 0.311 1.00 0.00 C ATOM 303 C LYS A 21 -0.847 -9.362 -0.947 1.00 0.00 C ATOM 304 O LYS A 21 -0.525 -9.832 -2.037 1.00 0.00 O ATOM 305 CB LYS A 21 -2.260 -10.764 0.577 1.00 0.00 C ATOM 306 CG LYS A 21 -2.262 -12.063 1.365 1.00 0.00 C ATOM 307 CD LYS A 21 -3.673 -12.525 1.684 1.00 0.00 C ATOM 308 CE LYS A 21 -4.142 -12.013 3.039 1.00 0.00 C ATOM 309 NZ LYS A 21 -3.152 -12.283 4.119 1.00 0.00 N ATOM 0 H LYS A 21 -1.055 -9.359 2.213 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.182 -11.068 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.833 -10.015 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.767 -10.923 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.747 -12.835 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.705 -11.927 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.354 -12.176 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.710 -13.614 1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.324 -10.940 2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.092 -12.483 3.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.650 -12.605 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.489 -13.021 3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.625 -11.412 4.332 1.00 0.00 H new ATOM 323 N CYS A 22 -1.200 -8.098 -0.782 1.00 0.00 N ATOM 324 CA CYS A 22 -1.128 -7.138 -1.866 1.00 0.00 C ATOM 325 C CYS A 22 0.250 -6.500 -1.915 1.00 0.00 C ATOM 326 O CYS A 22 1.106 -6.877 -2.717 1.00 0.00 O ATOM 327 CB CYS A 22 -2.153 -6.035 -1.652 1.00 0.00 C ATOM 328 SG CYS A 22 -3.593 -6.045 -2.759 1.00 0.00 S ATOM 0 H CYS A 22 -1.541 -7.713 0.099 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.328 -7.664 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.512 -6.096 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.648 -5.075 -1.757 1.00 0.00 H new ATOM 333 N GLY A 23 0.445 -5.529 -1.031 1.00 0.00 N ATOM 334 CA GLY A 23 1.620 -4.691 -1.087 1.00 0.00 C ATOM 335 C GLY A 23 1.583 -3.825 -2.322 1.00 0.00 C ATOM 336 O GLY A 23 2.618 -3.428 -2.857 1.00 0.00 O ATOM 0 H GLY A 23 -0.198 -5.308 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.672 -4.065 -0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.517 -5.310 -1.095 1.00 0.00 H new ATOM 340 N ASN A 24 0.367 -3.545 -2.775 1.00 0.00 N ATOM 341 CA ASN A 24 0.147 -2.797 -3.996 1.00 0.00 C ATOM 342 C ASN A 24 0.210 -1.311 -3.730 1.00 0.00 C ATOM 343 O ASN A 24 -0.401 -0.818 -2.788 1.00 0.00 O ATOM 344 CB ASN A 24 -1.209 -3.146 -4.593 1.00 0.00 C ATOM 345 CG ASN A 24 -1.396 -2.537 -5.951 1.00 0.00 C ATOM 346 OD1 ASN A 24 -0.770 -2.947 -6.928 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.255 -1.550 -6.022 1.00 0.00 N ATOM 0 H ASN A 24 -0.490 -3.832 -2.303 1.00 0.00 H new ATOM 0 HA ASN A 24 0.933 -3.065 -4.702 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.306 -4.229 -4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.999 -2.798 -3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.428 -1.087 -6.915 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.751 -1.244 -5.185 1.00 0.00 H new ATOM 354 N VAL A 25 0.932 -0.597 -4.574 1.00 0.00 N ATOM 355 CA VAL A 25 1.071 0.839 -4.418 1.00 0.00 C ATOM 356 C VAL A 25 -0.174 1.552 -4.921 1.00 0.00 C ATOM 357 O VAL A 25 -0.299 1.872 -6.107 1.00 0.00 O ATOM 358 CB VAL A 25 2.311 1.385 -5.155 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.518 1.375 -4.233 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.596 0.583 -6.414 1.00 0.00 C ATOM 0 H VAL A 25 1.431 -0.987 -5.374 1.00 0.00 H new ATOM 0 HA VAL A 25 1.200 1.033 -3.353 1.00 0.00 H new ATOM 0 HB VAL A 25 2.105 2.413 -5.452 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.386 1.763 -4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.317 2.001 -3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.718 0.354 -3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.475 0.990 -6.913 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.779 -0.458 -6.149 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.739 0.641 -7.084 1.00 0.00 H new ATOM 370 N ASN A 26 -1.094 1.784 -4.002 1.00 0.00 N ATOM 371 CA ASN A 26 -2.356 2.439 -4.308 1.00 0.00 C ATOM 372 C ASN A 26 -2.166 3.941 -4.390 1.00 0.00 C ATOM 373 O ASN A 26 -1.040 4.438 -4.366 1.00 0.00 O ATOM 374 CB ASN A 26 -3.401 2.090 -3.245 1.00 0.00 C ATOM 375 CG ASN A 26 -3.764 0.615 -3.256 1.00 0.00 C ATOM 376 OD1 ASN A 26 -3.675 -0.049 -4.282 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.165 0.089 -2.115 1.00 0.00 N ATOM 0 H ASN A 26 -0.989 1.524 -3.021 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.709 2.084 -5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.019 2.361 -2.261 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.299 2.684 -3.413 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.412 -0.899 -2.068 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.228 0.671 -1.279 1.00 0.00 H new ATOM 384 N PHE A 27 -3.266 4.658 -4.518 1.00 0.00 N ATOM 385 CA PHE A 27 -3.228 6.115 -4.551 1.00 0.00 C ATOM 386 C PHE A 27 -2.951 6.686 -3.151 1.00 0.00 C ATOM 387 O PHE A 27 -2.048 6.231 -2.449 1.00 0.00 O ATOM 388 CB PHE A 27 -4.548 6.654 -5.117 1.00 0.00 C ATOM 389 CG PHE A 27 -4.487 8.076 -5.613 1.00 0.00 C ATOM 390 CD1 PHE A 27 -3.316 8.603 -6.135 1.00 0.00 C ATOM 391 CD2 PHE A 27 -5.610 8.886 -5.552 1.00 0.00 C ATOM 392 CE1 PHE A 27 -3.270 9.911 -6.582 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.567 10.192 -5.997 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.396 10.704 -6.512 1.00 0.00 C ATOM 0 H PHE A 27 -4.201 4.258 -4.601 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.414 6.434 -5.202 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.865 6.011 -5.938 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.314 6.586 -4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.431 7.986 -6.193 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.531 8.490 -5.151 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.352 10.311 -6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.450 10.812 -5.942 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.360 11.726 -6.861 1.00 0.00 H new ATOM 404 N ALA A 28 -3.741 7.666 -2.739 1.00 0.00 N ATOM 405 CA ALA A 28 -3.525 8.338 -1.468 1.00 0.00 C ATOM 406 C ALA A 28 -4.858 8.604 -0.795 1.00 0.00 C ATOM 407 O ALA A 28 -5.147 8.066 0.276 1.00 0.00 O ATOM 408 CB ALA A 28 -2.760 9.637 -1.680 1.00 0.00 C ATOM 0 H ALA A 28 -4.540 8.014 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.929 7.695 -0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.606 10.129 -0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.794 9.420 -2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.332 10.293 -2.336 1.00 0.00 H new ATOM 414 N ARG A 29 -5.682 9.418 -1.447 1.00 0.00 N ATOM 415 CA ARG A 29 -7.035 9.697 -0.972 1.00 0.00 C ATOM 416 C ARG A 29 -7.971 8.541 -1.331 1.00 0.00 C ATOM 417 O ARG A 29 -9.111 8.746 -1.742 1.00 0.00 O ATOM 418 CB ARG A 29 -7.553 11.009 -1.578 1.00 0.00 C ATOM 419 CG ARG A 29 -7.503 11.045 -3.100 1.00 0.00 C ATOM 420 CD ARG A 29 -8.891 11.177 -3.705 1.00 0.00 C ATOM 421 NE ARG A 29 -9.673 12.226 -3.054 1.00 0.00 N ATOM 422 CZ ARG A 29 -9.784 13.469 -3.516 1.00 0.00 C ATOM 423 NH1 ARG A 29 -9.199 13.815 -4.657 1.00 0.00 N ATOM 424 NH2 ARG A 29 -10.494 14.358 -2.840 1.00 0.00 N ATOM 0 H ARG A 29 -5.435 9.899 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.009 9.801 0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.582 11.167 -1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.964 11.838 -1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.884 11.881 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.030 10.136 -3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.804 11.397 -4.769 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.417 10.226 -3.618 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.164 11.991 -2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.661 13.127 -5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.287 14.769 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.953 14.089 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.582 15.312 -3.189 1.00 0.00 H new ATOM 438 N ARG A 30 -7.480 7.326 -1.165 1.00 0.00 N ATOM 439 CA ARG A 30 -8.227 6.144 -1.551 1.00 0.00 C ATOM 440 C ARG A 30 -8.657 5.364 -0.323 1.00 0.00 C ATOM 441 O ARG A 30 -7.825 4.949 0.482 1.00 0.00 O ATOM 442 CB ARG A 30 -7.380 5.252 -2.457 1.00 0.00 C ATOM 443 CG ARG A 30 -7.513 5.587 -3.928 1.00 0.00 C ATOM 444 CD ARG A 30 -8.363 4.564 -4.663 1.00 0.00 C ATOM 445 NE ARG A 30 -7.783 4.220 -5.954 1.00 0.00 N ATOM 446 CZ ARG A 30 -8.197 4.718 -7.116 1.00 0.00 C ATOM 447 NH1 ARG A 30 -9.225 5.561 -7.159 1.00 0.00 N ATOM 448 NH2 ARG A 30 -7.589 4.356 -8.239 1.00 0.00 N ATOM 0 H ARG A 30 -6.563 7.132 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.115 6.464 -2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.333 5.340 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.667 4.212 -2.302 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.958 6.576 -4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.523 5.631 -4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.460 3.665 -4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.368 4.960 -4.808 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.010 3.555 -5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.701 5.829 -6.298 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.537 5.939 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.809 3.699 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.902 4.734 -9.133 1.00 0.00 H new ATOM 462 N THR A 31 -9.953 5.177 -0.179 1.00 0.00 N ATOM 463 CA THR A 31 -10.489 4.376 0.903 1.00 0.00 C ATOM 464 C THR A 31 -10.737 2.950 0.421 1.00 0.00 C ATOM 465 O THR A 31 -11.529 2.205 0.994 1.00 0.00 O ATOM 466 CB THR A 31 -11.789 4.995 1.451 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.936 6.336 0.954 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.780 5.020 2.971 1.00 0.00 C ATOM 0 H THR A 31 -10.658 5.571 -0.801 1.00 0.00 H new ATOM 0 HA THR A 31 -9.760 4.353 1.713 1.00 0.00 H new ATOM 0 HB THR A 31 -12.626 4.382 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.765 6.725 1.303 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.708 5.462 3.333 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.690 4.002 3.351 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.935 5.614 3.320 1.00 0.00 H new ATOM 476 N SER A 32 -10.051 2.588 -0.655 1.00 0.00 N ATOM 477 CA SER A 32 -10.103 1.244 -1.207 1.00 0.00 C ATOM 478 C SER A 32 -8.811 0.956 -1.965 1.00 0.00 C ATOM 479 O SER A 32 -8.165 1.881 -2.460 1.00 0.00 O ATOM 480 CB SER A 32 -11.306 1.085 -2.145 1.00 0.00 C ATOM 481 OG SER A 32 -12.520 1.419 -1.492 1.00 0.00 O ATOM 0 H SER A 32 -9.441 3.222 -1.170 1.00 0.00 H new ATOM 0 HA SER A 32 -10.214 0.534 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.174 1.723 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.355 0.057 -2.505 1.00 0.00 H new ATOM 0 HG SER A 32 -13.268 1.309 -2.116 1.00 0.00 H new ATOM 487 N CYS A 33 -8.420 -0.312 -2.007 1.00 0.00 N ATOM 488 CA CYS A 33 -7.253 -0.737 -2.780 1.00 0.00 C ATOM 489 C CYS A 33 -7.446 -0.501 -4.270 1.00 0.00 C ATOM 490 O CYS A 33 -8.571 -0.407 -4.765 1.00 0.00 O ATOM 491 CB CYS A 33 -6.981 -2.221 -2.552 1.00 0.00 C ATOM 492 SG CYS A 33 -5.242 -2.731 -2.775 1.00 0.00 S ATOM 0 H CYS A 33 -8.894 -1.068 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.407 -0.140 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.293 -2.481 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.604 -2.798 -3.236 1.00 0.00 H new ATOM 497 N ASP A 34 -6.332 -0.431 -4.973 1.00 0.00 N ATOM 498 CA ASP A 34 -6.333 -0.325 -6.418 1.00 0.00 C ATOM 499 C ASP A 34 -6.237 -1.717 -7.027 1.00 0.00 C ATOM 500 O ASP A 34 -6.567 -1.925 -8.193 1.00 0.00 O ATOM 501 CB ASP A 34 -5.145 0.521 -6.887 1.00 0.00 C ATOM 502 CG ASP A 34 -5.497 1.978 -7.110 1.00 0.00 C ATOM 503 OD1 ASP A 34 -5.631 2.724 -6.120 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.626 2.390 -8.286 1.00 0.00 O ATOM 0 H ASP A 34 -5.401 -0.446 -4.557 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.258 0.155 -6.739 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.347 0.456 -6.147 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.754 0.103 -7.815 1.00 0.00 H new ATOM 509 N ARG A 35 -5.790 -2.676 -6.218 1.00 0.00 N ATOM 510 CA ARG A 35 -5.558 -4.035 -6.699 1.00 0.00 C ATOM 511 C ARG A 35 -6.657 -4.990 -6.242 1.00 0.00 C ATOM 512 O ARG A 35 -7.437 -5.483 -7.058 1.00 0.00 O ATOM 513 CB ARG A 35 -4.199 -4.550 -6.223 1.00 0.00 C ATOM 514 CG ARG A 35 -3.415 -5.288 -7.300 1.00 0.00 C ATOM 515 CD ARG A 35 -3.433 -6.795 -7.083 1.00 0.00 C ATOM 516 NE ARG A 35 -3.275 -7.154 -5.673 1.00 0.00 N ATOM 517 CZ ARG A 35 -3.005 -8.384 -5.237 1.00 0.00 C ATOM 518 NH1 ARG A 35 -2.832 -9.388 -6.088 1.00 0.00 N ATOM 519 NH2 ARG A 35 -2.897 -8.604 -3.937 1.00 0.00 N ATOM 0 H ARG A 35 -5.582 -2.537 -5.229 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.569 -3.998 -7.788 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.606 -3.708 -5.866 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.350 -5.217 -5.374 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.836 -5.057 -8.278 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.384 -4.934 -7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.372 -7.203 -7.457 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.633 -7.253 -7.664 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.378 -6.414 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.905 -9.224 -7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.626 -10.324 -5.738 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.020 -7.835 -3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.691 -9.542 -3.594 1.00 0.00 H new ATOM 533 N CYS A 36 -6.717 -5.261 -4.942 1.00 0.00 N ATOM 534 CA CYS A 36 -7.691 -6.212 -4.429 1.00 0.00 C ATOM 535 C CYS A 36 -9.062 -5.548 -4.300 1.00 0.00 C ATOM 536 O CYS A 36 -10.101 -6.197 -4.436 1.00 0.00 O ATOM 537 CB CYS A 36 -7.221 -6.813 -3.097 1.00 0.00 C ATOM 538 SG CYS A 36 -7.118 -5.638 -1.709 1.00 0.00 S ATOM 0 H CYS A 36 -6.112 -4.842 -4.236 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.784 -7.035 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.901 -7.619 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.239 -7.262 -3.246 1.00 0.00 H new ATOM 543 N GLY A 37 -9.057 -4.250 -4.042 1.00 0.00 N ATOM 544 CA GLY A 37 -10.273 -3.468 -4.138 1.00 0.00 C ATOM 545 C GLY A 37 -11.091 -3.445 -2.863 1.00 0.00 C ATOM 546 O GLY A 37 -12.205 -2.922 -2.854 1.00 0.00 O ATOM 0 H GLY A 37 -8.229 -3.721 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.015 -2.445 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.887 -3.867 -4.945 1.00 0.00 H new ATOM 550 N ARG A 38 -10.563 -4.006 -1.783 1.00 0.00 N ATOM 551 CA ARG A 38 -11.268 -3.965 -0.507 1.00 0.00 C ATOM 552 C ARG A 38 -11.208 -2.557 0.079 1.00 0.00 C ATOM 553 O ARG A 38 -10.429 -1.719 -0.380 1.00 0.00 O ATOM 554 CB ARG A 38 -10.707 -4.993 0.480 1.00 0.00 C ATOM 555 CG ARG A 38 -9.206 -5.043 0.535 1.00 0.00 C ATOM 556 CD ARG A 38 -8.682 -4.029 1.521 1.00 0.00 C ATOM 557 NE ARG A 38 -7.351 -3.568 1.164 1.00 0.00 N ATOM 558 CZ ARG A 38 -7.067 -2.314 0.813 1.00 0.00 C ATOM 559 NH1 ARG A 38 -8.000 -1.379 0.884 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.842 -1.995 0.415 1.00 0.00 N ATOM 0 H ARG A 38 -9.664 -4.487 -1.762 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.311 -4.227 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.088 -4.768 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.082 -5.980 0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.879 -6.042 0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.793 -4.845 -0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.362 -3.178 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.659 -4.469 2.518 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.588 -4.245 1.183 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.937 -1.618 1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.782 -0.420 0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.116 -2.710 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.627 -1.035 0.147 1.00 0.00 H new ATOM 574 N GLU A 39 -12.022 -2.302 1.089 1.00 0.00 N ATOM 575 CA GLU A 39 -12.098 -0.984 1.700 1.00 0.00 C ATOM 576 C GLU A 39 -10.866 -0.723 2.565 1.00 0.00 C ATOM 577 O GLU A 39 -10.018 -1.603 2.732 1.00 0.00 O ATOM 578 CB GLU A 39 -13.382 -0.871 2.531 1.00 0.00 C ATOM 579 CG GLU A 39 -13.291 -1.515 3.907 1.00 0.00 C ATOM 580 CD GLU A 39 -13.674 -2.982 3.902 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.613 -3.617 2.829 1.00 0.00 O ATOM 582 OE2 GLU A 39 -14.030 -3.507 4.979 1.00 0.00 O ATOM 0 H GLU A 39 -12.644 -2.995 1.506 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.122 -0.229 0.914 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.633 0.183 2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -14.201 -1.333 1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.273 -1.412 4.283 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.942 -0.978 4.597 1.00 0.00 H new ATOM 589 N LYS A 40 -10.766 0.482 3.112 1.00 0.00 N ATOM 590 CA LYS A 40 -9.636 0.854 3.958 1.00 0.00 C ATOM 591 C LYS A 40 -9.792 0.257 5.353 1.00 0.00 C ATOM 592 O LYS A 40 -9.755 0.955 6.366 1.00 0.00 O ATOM 593 CB LYS A 40 -9.506 2.373 4.042 1.00 0.00 C ATOM 594 CG LYS A 40 -8.152 2.833 4.549 1.00 0.00 C ATOM 595 CD LYS A 40 -7.679 4.082 3.830 1.00 0.00 C ATOM 596 CE LYS A 40 -6.165 4.132 3.740 1.00 0.00 C ATOM 597 NZ LYS A 40 -5.530 4.358 5.065 1.00 0.00 N ATOM 0 H LYS A 40 -11.456 1.222 2.985 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.727 0.453 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.681 2.801 3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.284 2.761 4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.212 3.030 5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.422 2.035 4.412 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.105 4.109 2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.043 4.965 4.355 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.797 3.197 3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.870 4.928 3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.496 4.385 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.860 5.263 5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.789 3.585 5.711 1.00 0.00 H new ATOM 611 N THR A 41 -9.959 -1.045 5.387 1.00 0.00 N ATOM 612 CA THR A 41 -10.098 -1.769 6.628 1.00 0.00 C ATOM 613 C THR A 41 -8.716 -2.130 7.161 1.00 0.00 C ATOM 614 O THR A 41 -7.943 -2.825 6.503 1.00 0.00 O ATOM 615 CB THR A 41 -10.983 -3.025 6.435 1.00 0.00 C ATOM 616 OG1 THR A 41 -12.321 -2.741 6.852 1.00 0.00 O ATOM 617 CG2 THR A 41 -10.471 -4.235 7.202 1.00 0.00 C ATOM 0 H THR A 41 -10.002 -1.632 4.554 1.00 0.00 H new ATOM 0 HA THR A 41 -10.597 -1.137 7.362 1.00 0.00 H new ATOM 0 HB THR A 41 -10.951 -3.272 5.374 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.948 -3.290 6.336 1.00 0.00 H new ATOM 0 HG21 THR A 41 -11.133 -5.083 7.027 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.466 -4.483 6.862 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.447 -4.007 8.268 1.00 0.00 H new ATOM 625 N THR A 42 -8.389 -1.606 8.329 1.00 0.00 N ATOM 626 CA THR A 42 -7.096 -1.862 8.934 1.00 0.00 C ATOM 627 C THR A 42 -7.265 -2.533 10.291 1.00 0.00 C ATOM 628 O THR A 42 -6.369 -2.513 11.133 1.00 0.00 O ATOM 629 CB THR A 42 -6.283 -0.564 9.080 1.00 0.00 C ATOM 630 OG1 THR A 42 -6.813 0.437 8.196 1.00 0.00 O ATOM 631 CG2 THR A 42 -4.817 -0.805 8.752 1.00 0.00 C ATOM 0 H THR A 42 -9.001 -1.001 8.876 1.00 0.00 H new ATOM 0 HA THR A 42 -6.546 -2.534 8.275 1.00 0.00 H new ATOM 0 HB THR A 42 -6.357 -0.223 10.113 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.296 1.264 8.291 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.262 0.126 8.862 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.410 -1.553 9.433 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.728 -1.162 7.726 1.00 0.00 H new ATOM 639 N GLY A 43 -8.434 -3.123 10.488 1.00 0.00 N ATOM 640 CA GLY A 43 -8.690 -3.868 11.699 1.00 0.00 C ATOM 641 C GLY A 43 -8.126 -5.266 11.603 1.00 0.00 C ATOM 642 O GLY A 43 -8.148 -5.863 10.523 1.00 0.00 O ATOM 0 H GLY A 43 -9.211 -3.098 9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.246 -3.350 12.549 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.764 -3.917 11.880 1.00 0.00 H new ATOM 646 N PRO A 44 -7.595 -5.808 12.706 1.00 0.00 N ATOM 647 CA PRO A 44 -7.010 -7.151 12.728 1.00 0.00 C ATOM 648 C PRO A 44 -8.052 -8.237 12.485 1.00 0.00 C ATOM 649 O PRO A 44 -8.796 -8.620 13.393 1.00 0.00 O ATOM 650 CB PRO A 44 -6.424 -7.277 14.142 1.00 0.00 C ATOM 651 CG PRO A 44 -6.378 -5.886 14.677 1.00 0.00 C ATOM 652 CD PRO A 44 -7.511 -5.156 14.021 1.00 0.00 C ATOM 0 HA PRO A 44 -6.269 -7.280 11.939 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -7.044 -7.919 14.768 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.429 -7.721 14.117 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.486 -5.881 15.762 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.424 -5.411 14.449 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.439 -5.258 14.584 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.308 -4.089 13.932 1.00 0.00 H new ATOM 660 N ILE A 45 -8.104 -8.725 11.256 1.00 0.00 N ATOM 661 CA ILE A 45 -9.049 -9.764 10.873 1.00 0.00 C ATOM 662 C ILE A 45 -8.333 -10.843 10.078 1.00 0.00 C ATOM 663 O ILE A 45 -8.952 -11.879 9.776 1.00 0.00 O ATOM 664 CB ILE A 45 -10.214 -9.209 10.025 1.00 0.00 C ATOM 665 CG1 ILE A 45 -9.699 -8.221 8.975 1.00 0.00 C ATOM 666 CG2 ILE A 45 -11.256 -8.545 10.913 1.00 0.00 C ATOM 667 CD1 ILE A 45 -10.001 -8.633 7.552 1.00 0.00 C ATOM 668 OXT ILE A 45 -7.139 -10.651 9.766 1.00 0.00 O ATOM 0 H ILE A 45 -7.496 -8.414 10.498 1.00 0.00 H new ATOM 0 HA ILE A 45 -9.465 -10.176 11.792 1.00 0.00 H new ATOM 0 HB ILE A 45 -10.684 -10.045 9.508 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -10.141 -7.243 9.162 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -8.621 -8.111 9.091 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -12.068 -8.161 10.296 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -11.651 -9.275 11.619 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -10.796 -7.723 11.461 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -9.606 -7.885 6.865 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -9.536 -9.597 7.346 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -11.080 -8.715 7.418 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -5.062 -4.705 -1.714 1.00 0.00 ZN