USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 367 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 8 LYS NZ :NH3+ 150:sc= -0.35 (180deg=-1.79!) USER MOD Set 1.2: A 18 THR OG1 : rot 34:sc= -0.113 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 140:sc= -1.73 (180deg=-4.24!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.661 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.45 K(o=-1.4,f=-2.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.125 -13.513 -25.372 1.00 0.00 N ATOM 2 CA GLY A 1 -16.672 -12.880 -24.139 1.00 0.00 C ATOM 3 C GLY A 1 -15.536 -12.605 -23.161 1.00 0.00 C ATOM 4 O GLY A 1 -15.308 -13.373 -22.227 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.900 -13.701 -26.039 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.435 -12.873 -25.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.657 -14.408 -25.124 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.182 -11.950 -24.391 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.412 -13.535 -23.679 1.00 0.00 H new ATOM 7 N LYS A 2 -14.825 -11.503 -23.381 1.00 0.00 N ATOM 8 CA LYS A 2 -13.713 -11.138 -22.512 1.00 0.00 C ATOM 9 C LYS A 2 -14.191 -10.956 -21.076 1.00 0.00 C ATOM 10 O LYS A 2 -15.279 -10.433 -20.834 1.00 0.00 O ATOM 11 CB LYS A 2 -13.068 -9.841 -23.004 1.00 0.00 C ATOM 12 CG LYS A 2 -11.993 -10.168 -24.043 1.00 0.00 C ATOM 13 CD LYS A 2 -10.663 -10.436 -23.337 1.00 0.00 C ATOM 14 CE LYS A 2 -9.896 -9.122 -23.178 1.00 0.00 C ATOM 15 NZ LYS A 2 -8.903 -9.256 -22.075 1.00 0.00 N ATOM 0 H LYS A 2 -14.998 -10.852 -24.147 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.978 -11.943 -22.539 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.824 -9.189 -23.441 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.627 -9.301 -22.166 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.289 -11.040 -24.626 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.885 -9.339 -24.742 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.842 -10.886 -22.360 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.071 -11.148 -23.912 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.389 -8.870 -24.109 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.588 -8.308 -22.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.382 -8.363 -21.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.398 -9.478 -21.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.236 -10.021 -22.300 1.00 0.00 H new ATOM 29 N LYS A 3 -13.370 -11.391 -20.127 1.00 0.00 N ATOM 30 CA LYS A 3 -13.717 -11.270 -18.716 1.00 0.00 C ATOM 31 C LYS A 3 -13.376 -9.876 -18.198 1.00 0.00 C ATOM 32 O LYS A 3 -12.289 -9.358 -18.451 1.00 0.00 O ATOM 33 CB LYS A 3 -12.962 -12.323 -17.897 1.00 0.00 C ATOM 34 CG LYS A 3 -11.454 -12.146 -18.091 1.00 0.00 C ATOM 35 CD LYS A 3 -10.735 -13.431 -17.675 1.00 0.00 C ATOM 36 CE LYS A 3 -11.032 -13.729 -16.204 1.00 0.00 C ATOM 37 NZ LYS A 3 -12.316 -14.477 -16.099 1.00 0.00 N ATOM 0 H LYS A 3 -12.466 -11.828 -20.307 1.00 0.00 H new ATOM 0 HA LYS A 3 -14.790 -11.432 -18.610 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.216 -12.227 -16.841 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.263 -13.323 -18.208 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.235 -11.914 -19.133 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.095 -11.306 -17.496 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.063 -14.262 -18.299 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.661 -13.324 -17.826 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.221 -14.314 -15.769 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.093 -12.799 -15.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.228 -15.218 -15.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.079 -13.822 -15.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.539 -14.914 -17.016 1.00 0.00 H new ATOM 51 N LYS A 4 -14.313 -9.273 -17.470 1.00 0.00 N ATOM 52 CA LYS A 4 -14.100 -7.939 -16.921 1.00 0.00 C ATOM 53 C LYS A 4 -13.247 -8.019 -15.654 1.00 0.00 C ATOM 54 O LYS A 4 -12.067 -8.361 -15.724 1.00 0.00 O ATOM 55 CB LYS A 4 -15.451 -7.282 -16.618 1.00 0.00 C ATOM 56 CG LYS A 4 -15.239 -5.790 -16.326 1.00 0.00 C ATOM 57 CD LYS A 4 -14.995 -5.018 -17.634 1.00 0.00 C ATOM 58 CE LYS A 4 -13.625 -4.342 -17.584 1.00 0.00 C ATOM 59 NZ LYS A 4 -13.382 -3.628 -18.871 1.00 0.00 N ATOM 0 H LYS A 4 -15.220 -9.684 -17.249 1.00 0.00 H new ATOM 0 HA LYS A 4 -13.570 -7.331 -17.654 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -16.126 -7.406 -17.465 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.920 -7.768 -15.763 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -16.112 -5.385 -15.815 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -14.389 -5.661 -15.656 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.045 -5.698 -18.484 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.775 -4.271 -17.778 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.583 -3.640 -16.751 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.846 -5.085 -17.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.451 -3.166 -18.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.406 -4.310 -19.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.120 -2.909 -19.014 1.00 0.00 H new ATOM 73 N CYS A 5 -13.848 -7.708 -14.501 1.00 0.00 N ATOM 74 CA CYS A 5 -13.132 -7.756 -13.227 1.00 0.00 C ATOM 75 C CYS A 5 -11.696 -7.277 -13.397 1.00 0.00 C ATOM 76 O CYS A 5 -11.458 -6.145 -13.819 1.00 0.00 O ATOM 77 CB CYS A 5 -13.142 -9.184 -12.679 1.00 0.00 C ATOM 78 SG CYS A 5 -12.545 -10.323 -13.954 1.00 0.00 S ATOM 0 H CYS A 5 -14.824 -7.422 -14.426 1.00 0.00 H new ATOM 0 HA CYS A 5 -13.636 -7.094 -12.522 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.511 -9.249 -11.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -14.151 -9.460 -12.373 1.00 0.00 H new ATOM 83 N ILE A 6 -10.742 -8.139 -13.055 1.00 0.00 N ATOM 84 CA ILE A 6 -9.337 -7.797 -13.160 1.00 0.00 C ATOM 85 C ILE A 6 -8.583 -8.887 -13.913 1.00 0.00 C ATOM 86 O ILE A 6 -9.190 -9.798 -14.477 1.00 0.00 O ATOM 87 CB ILE A 6 -8.743 -7.608 -11.758 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.232 -8.703 -10.789 1.00 0.00 C ATOM 89 CG2 ILE A 6 -9.183 -6.251 -11.214 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.249 -9.867 -10.779 1.00 0.00 C ATOM 0 H ILE A 6 -10.922 -9.079 -12.703 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.239 -6.864 -13.715 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.657 -7.669 -11.836 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.332 -8.293 -9.784 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.219 -9.053 -11.091 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.766 -6.106 -10.217 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.826 -5.461 -11.875 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.271 -6.216 -11.161 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.602 -10.636 -10.092 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.170 -10.286 -11.782 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.270 -9.514 -10.456 1.00 0.00 H new ATOM 102 N ALA A 7 -7.257 -8.788 -13.911 1.00 0.00 N ATOM 103 CA ALA A 7 -6.420 -9.771 -14.592 1.00 0.00 C ATOM 104 C ALA A 7 -5.549 -10.516 -13.587 1.00 0.00 C ATOM 105 O ALA A 7 -5.212 -11.683 -13.786 1.00 0.00 O ATOM 106 CB ALA A 7 -5.532 -9.074 -15.625 1.00 0.00 C ATOM 0 H ALA A 7 -6.740 -8.040 -13.448 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.068 -10.488 -15.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.910 -9.814 -16.129 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.158 -8.565 -16.359 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.895 -8.345 -15.124 1.00 0.00 H new ATOM 112 N LYS A 8 -5.186 -9.831 -12.507 1.00 0.00 N ATOM 113 CA LYS A 8 -4.352 -10.435 -11.473 1.00 0.00 C ATOM 114 C LYS A 8 -4.826 -11.849 -11.160 1.00 0.00 C ATOM 115 O LYS A 8 -4.132 -12.827 -11.433 1.00 0.00 O ATOM 116 CB LYS A 8 -4.393 -9.588 -10.204 1.00 0.00 C ATOM 117 CG LYS A 8 -4.583 -8.120 -10.584 1.00 0.00 C ATOM 118 CD LYS A 8 -3.982 -7.227 -9.502 1.00 0.00 C ATOM 119 CE LYS A 8 -4.705 -7.463 -8.173 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.575 -6.252 -7.315 1.00 0.00 N ATOM 0 H LYS A 8 -5.454 -8.864 -12.325 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.328 -10.481 -11.843 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.208 -9.917 -9.559 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.469 -9.713 -9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.106 -7.918 -11.543 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.644 -7.900 -10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.919 -7.440 -9.391 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.068 -6.180 -9.792 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.757 -7.683 -8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.281 -8.329 -7.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.409 -6.172 -6.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.719 -6.331 -6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.506 -5.406 -7.916 1.00 0.00 H new ATOM 134 N ASP A 9 -6.016 -11.941 -10.584 1.00 0.00 N ATOM 135 CA ASP A 9 -6.595 -13.232 -10.227 1.00 0.00 C ATOM 136 C ASP A 9 -5.977 -13.755 -8.933 1.00 0.00 C ATOM 137 O ASP A 9 -4.774 -14.008 -8.867 1.00 0.00 O ATOM 138 CB ASP A 9 -6.360 -14.245 -11.356 1.00 0.00 C ATOM 139 CG ASP A 9 -7.543 -15.201 -11.473 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.343 -15.243 -10.555 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.632 -15.878 -12.483 1.00 0.00 O ATOM 0 H ASP A 9 -6.601 -11.138 -10.353 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.667 -13.100 -10.078 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.216 -13.719 -12.300 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.447 -14.809 -11.162 1.00 0.00 H new ATOM 146 N TYR A 10 -6.808 -13.911 -7.907 1.00 0.00 N ATOM 147 CA TYR A 10 -6.332 -14.401 -6.618 1.00 0.00 C ATOM 148 C TYR A 10 -5.165 -13.553 -6.123 1.00 0.00 C ATOM 149 O TYR A 10 -4.611 -12.747 -6.868 1.00 0.00 O ATOM 150 CB TYR A 10 -5.886 -15.859 -6.741 1.00 0.00 C ATOM 151 CG TYR A 10 -6.981 -16.666 -7.396 1.00 0.00 C ATOM 152 CD1 TYR A 10 -7.012 -16.797 -8.789 1.00 0.00 C ATOM 153 CD2 TYR A 10 -7.964 -17.282 -6.613 1.00 0.00 C ATOM 154 CE1 TYR A 10 -8.025 -17.546 -9.397 1.00 0.00 C ATOM 155 CE2 TYR A 10 -8.978 -18.030 -7.224 1.00 0.00 C ATOM 156 CZ TYR A 10 -9.008 -18.162 -8.615 1.00 0.00 C ATOM 157 OH TYR A 10 -10.006 -18.901 -9.216 1.00 0.00 O ATOM 0 H TYR A 10 -7.807 -13.707 -7.942 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.151 -14.332 -5.901 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.971 -15.922 -7.330 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.660 -16.266 -5.755 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.255 -16.320 -9.394 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.941 -17.181 -5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.048 -17.649 -10.472 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.737 -18.505 -6.620 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.605 -19.261 -8.529 1.00 0.00 H new ATOM 167 N GLY A 11 -4.799 -13.742 -4.860 1.00 0.00 N ATOM 168 CA GLY A 11 -3.695 -12.988 -4.276 1.00 0.00 C ATOM 169 C GLY A 11 -4.213 -11.831 -3.430 1.00 0.00 C ATOM 170 O GLY A 11 -5.050 -12.022 -2.550 1.00 0.00 O ATOM 0 H GLY A 11 -5.246 -14.404 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.084 -13.648 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.052 -12.605 -5.068 1.00 0.00 H new ATOM 174 N ARG A 12 -3.710 -10.631 -3.704 1.00 0.00 N ATOM 175 CA ARG A 12 -4.129 -9.447 -2.962 1.00 0.00 C ATOM 176 C ARG A 12 -5.546 -9.042 -3.353 1.00 0.00 C ATOM 177 O ARG A 12 -5.921 -9.109 -4.523 1.00 0.00 O ATOM 178 CB ARG A 12 -3.170 -8.289 -3.241 1.00 0.00 C ATOM 179 CG ARG A 12 -3.507 -7.114 -2.319 1.00 0.00 C ATOM 180 CD ARG A 12 -2.528 -5.966 -2.575 1.00 0.00 C ATOM 181 NE ARG A 12 -3.233 -4.689 -2.554 1.00 0.00 N ATOM 182 CZ ARG A 12 -4.017 -4.321 -3.561 1.00 0.00 C ATOM 183 NH1 ARG A 12 -4.637 -3.173 -3.519 1.00 0.00 N ATOM 184 NH2 ARG A 12 -4.167 -5.106 -4.592 1.00 0.00 N ATOM 0 H ARG A 12 -3.016 -10.453 -4.430 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.112 -9.684 -1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.140 -8.608 -3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.248 -7.981 -4.284 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.529 -6.780 -2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.451 -7.428 -1.277 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.745 -5.970 -1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.039 -6.104 -3.539 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.122 -4.068 -1.752 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.519 -2.559 -2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.239 -2.890 -4.292 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.682 -6.003 -4.625 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.769 -4.823 -5.365 1.00 0.00 H new ATOM 198 N CYS A 13 -6.329 -8.621 -2.364 1.00 0.00 N ATOM 199 CA CYS A 13 -7.704 -8.208 -2.616 1.00 0.00 C ATOM 200 C CYS A 13 -8.153 -7.180 -1.587 1.00 0.00 C ATOM 201 O CYS A 13 -7.585 -7.087 -0.499 1.00 0.00 O ATOM 202 CB CYS A 13 -8.630 -9.423 -2.556 1.00 0.00 C ATOM 203 SG CYS A 13 -10.314 -8.888 -2.157 1.00 0.00 S ATOM 0 H CYS A 13 -6.037 -8.557 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.752 -7.758 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.621 -9.947 -3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.274 -10.127 -1.804 1.00 0.00 H new ATOM 208 N LYS A 14 -9.182 -6.416 -1.934 1.00 0.00 N ATOM 209 CA LYS A 14 -9.704 -5.406 -1.023 1.00 0.00 C ATOM 210 C LYS A 14 -11.144 -5.069 -1.380 1.00 0.00 C ATOM 211 O LYS A 14 -11.438 -4.695 -2.514 1.00 0.00 O ATOM 212 CB LYS A 14 -8.842 -4.144 -1.089 1.00 0.00 C ATOM 213 CG LYS A 14 -8.116 -3.949 0.245 1.00 0.00 C ATOM 214 CD LYS A 14 -7.286 -2.665 0.192 1.00 0.00 C ATOM 215 CE LYS A 14 -6.087 -2.791 1.133 1.00 0.00 C ATOM 216 NZ LYS A 14 -5.676 -1.436 1.597 1.00 0.00 N ATOM 0 H LYS A 14 -9.667 -6.475 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.676 -5.803 -0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.118 -4.227 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.465 -3.276 -1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.838 -3.894 1.060 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.471 -4.804 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.944 -2.483 -0.827 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.899 -1.811 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.346 -3.417 1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.258 -3.279 0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.861 -1.521 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.413 -0.853 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.467 -0.987 2.102 1.00 0.00 H new ATOM 230 N TRP A 15 -12.041 -5.216 -0.409 1.00 0.00 N ATOM 231 CA TRP A 15 -13.452 -4.930 -0.638 1.00 0.00 C ATOM 232 C TRP A 15 -13.627 -3.537 -1.229 1.00 0.00 C ATOM 233 O TRP A 15 -14.616 -3.259 -1.908 1.00 0.00 O ATOM 234 CB TRP A 15 -14.228 -5.033 0.674 1.00 0.00 C ATOM 235 CG TRP A 15 -13.654 -6.131 1.511 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.645 -7.442 1.180 1.00 0.00 C ATOM 237 CD2 TRP A 15 -13.007 -6.031 2.811 1.00 0.00 C ATOM 238 NE1 TRP A 15 -13.033 -8.155 2.198 1.00 0.00 N ATOM 239 CE2 TRP A 15 -12.624 -7.328 3.225 1.00 0.00 C ATOM 240 CE3 TRP A 15 -12.720 -4.951 3.661 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -11.978 -7.545 4.443 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -12.070 -5.164 4.888 1.00 0.00 C ATOM 243 CH2 TRP A 15 -11.700 -6.458 5.278 1.00 0.00 C ATOM 0 H TRP A 15 -11.818 -5.529 0.536 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.841 -5.663 -1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -14.178 -4.087 1.213 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -15.281 -5.229 0.471 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -14.049 -7.864 0.271 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -12.901 -9.166 2.190 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -13.001 -3.950 3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -11.695 -8.545 4.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -11.854 -4.326 5.534 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.201 -6.616 6.223 1.00 0.00 H new ATOM 254 N GLY A 16 -12.657 -2.672 -0.967 1.00 0.00 N ATOM 255 CA GLY A 16 -12.700 -1.304 -1.476 1.00 0.00 C ATOM 256 C GLY A 16 -11.605 -1.077 -2.512 1.00 0.00 C ATOM 257 O GLY A 16 -11.306 0.060 -2.876 1.00 0.00 O ATOM 0 H GLY A 16 -11.833 -2.890 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.675 -1.108 -1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.579 -0.601 -0.652 1.00 0.00 H new ATOM 261 N GLY A 17 -11.017 -2.173 -2.984 1.00 0.00 N ATOM 262 CA GLY A 17 -9.954 -2.099 -3.983 1.00 0.00 C ATOM 263 C GLY A 17 -10.274 -2.988 -5.181 1.00 0.00 C ATOM 264 O GLY A 17 -11.256 -2.764 -5.885 1.00 0.00 O ATOM 0 H GLY A 17 -11.257 -3.120 -2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.830 -1.068 -4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.008 -2.408 -3.538 1.00 0.00 H new ATOM 268 N THR A 18 -9.436 -3.993 -5.413 1.00 0.00 N ATOM 269 CA THR A 18 -9.648 -4.899 -6.537 1.00 0.00 C ATOM 270 C THR A 18 -10.517 -6.096 -6.116 1.00 0.00 C ATOM 271 O THR A 18 -10.353 -6.615 -5.006 1.00 0.00 O ATOM 272 CB THR A 18 -8.302 -5.408 -7.060 1.00 0.00 C ATOM 273 OG1 THR A 18 -7.602 -6.062 -6.011 1.00 0.00 O ATOM 274 CG2 THR A 18 -7.474 -4.230 -7.573 1.00 0.00 C ATOM 0 H THR A 18 -8.614 -4.200 -4.846 1.00 0.00 H new ATOM 0 HA THR A 18 -10.163 -4.350 -7.325 1.00 0.00 H new ATOM 0 HB THR A 18 -8.472 -6.112 -7.875 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.242 -6.517 -5.424 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.516 -4.593 -7.945 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.011 -3.732 -8.380 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.303 -3.524 -6.760 1.00 0.00 H new ATOM 282 N PRO A 19 -11.421 -6.553 -6.968 1.00 0.00 N ATOM 283 CA PRO A 19 -12.304 -7.720 -6.656 1.00 0.00 C ATOM 284 C PRO A 19 -11.553 -9.045 -6.716 1.00 0.00 C ATOM 285 O PRO A 19 -11.861 -9.979 -5.978 1.00 0.00 O ATOM 286 CB PRO A 19 -13.380 -7.662 -7.737 1.00 0.00 C ATOM 287 CG PRO A 19 -12.736 -6.981 -8.894 1.00 0.00 C ATOM 288 CD PRO A 19 -11.707 -6.013 -8.312 1.00 0.00 C ATOM 0 HA PRO A 19 -12.704 -7.666 -5.644 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.720 -8.662 -8.008 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.255 -7.110 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -12.257 -7.706 -9.553 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.476 -6.448 -9.491 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -10.807 -5.973 -8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.101 -4.998 -8.258 1.00 0.00 H new ATOM 296 N CYS A 20 -10.574 -9.114 -7.605 1.00 0.00 N ATOM 297 CA CYS A 20 -9.777 -10.327 -7.769 1.00 0.00 C ATOM 298 C CYS A 20 -10.517 -11.342 -8.630 1.00 0.00 C ATOM 299 O CYS A 20 -10.305 -12.543 -8.490 1.00 0.00 O ATOM 300 CB CYS A 20 -9.475 -10.952 -6.405 1.00 0.00 C ATOM 301 SG CYS A 20 -7.870 -11.788 -6.463 1.00 0.00 S ATOM 0 H CYS A 20 -10.310 -8.348 -8.224 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.843 -10.053 -8.260 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.468 -10.181 -5.634 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.257 -11.663 -6.138 1.00 0.00 H new ATOM 306 N CYS A 21 -11.383 -10.844 -9.511 1.00 0.00 N ATOM 307 CA CYS A 21 -12.172 -11.705 -10.399 1.00 0.00 C ATOM 308 C CYS A 21 -12.551 -13.022 -9.711 1.00 0.00 C ATOM 309 O CYS A 21 -13.643 -13.146 -9.156 1.00 0.00 O ATOM 310 CB CYS A 21 -11.406 -11.976 -11.705 1.00 0.00 C ATOM 311 SG CYS A 21 -12.587 -12.131 -13.065 1.00 0.00 S ATOM 0 H CYS A 21 -11.558 -9.846 -9.631 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.096 -11.180 -10.639 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.707 -11.164 -11.906 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.817 -12.889 -11.613 1.00 0.00 H new ATOM 316 N ARG A 22 -11.647 -13.997 -9.743 1.00 0.00 N ATOM 317 CA ARG A 22 -11.897 -15.287 -9.119 1.00 0.00 C ATOM 318 C ARG A 22 -11.206 -15.348 -7.761 1.00 0.00 C ATOM 319 O ARG A 22 -9.994 -15.163 -7.666 1.00 0.00 O ATOM 320 CB ARG A 22 -11.374 -16.406 -10.020 1.00 0.00 C ATOM 321 CG ARG A 22 -11.877 -16.195 -11.450 1.00 0.00 C ATOM 322 CD ARG A 22 -11.258 -17.246 -12.369 1.00 0.00 C ATOM 323 NE ARG A 22 -11.868 -17.178 -13.691 1.00 0.00 N ATOM 324 CZ ARG A 22 -11.236 -17.640 -14.765 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.804 -17.571 -15.936 1.00 0.00 N ATOM 326 NH2 ARG A 22 -10.045 -18.159 -14.645 1.00 0.00 N ATOM 0 H ARG A 22 -10.736 -13.916 -10.195 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.970 -15.415 -8.977 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.284 -16.418 -10.006 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.708 -17.374 -9.646 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.964 -16.267 -11.479 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.614 -15.195 -11.795 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.183 -17.084 -12.447 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.400 -18.240 -11.945 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.797 -16.769 -13.794 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.734 -17.162 -16.028 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.319 -17.926 -16.760 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.601 -18.210 -13.728 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.558 -18.514 -15.468 1.00 0.00 H new ATOM 340 N GLY A 23 -11.985 -15.600 -6.715 1.00 0.00 N ATOM 341 CA GLY A 23 -11.438 -15.673 -5.365 1.00 0.00 C ATOM 342 C GLY A 23 -12.247 -14.807 -4.410 1.00 0.00 C ATOM 343 O GLY A 23 -11.848 -13.690 -4.078 1.00 0.00 O ATOM 0 H GLY A 23 -12.991 -15.756 -6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.444 -16.707 -5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.399 -15.345 -5.370 1.00 0.00 H new ATOM 347 N ARG A 24 -13.388 -15.327 -3.974 1.00 0.00 N ATOM 348 CA ARG A 24 -14.251 -14.592 -3.059 1.00 0.00 C ATOM 349 C ARG A 24 -13.722 -14.692 -1.633 1.00 0.00 C ATOM 350 O ARG A 24 -14.319 -14.152 -0.700 1.00 0.00 O ATOM 351 CB ARG A 24 -15.680 -15.144 -3.114 1.00 0.00 C ATOM 352 CG ARG A 24 -15.696 -16.486 -3.855 1.00 0.00 C ATOM 353 CD ARG A 24 -15.462 -16.259 -5.353 1.00 0.00 C ATOM 354 NE ARG A 24 -14.356 -17.087 -5.824 1.00 0.00 N ATOM 355 CZ ARG A 24 -14.518 -18.385 -6.057 1.00 0.00 C ATOM 356 NH1 ARG A 24 -13.516 -19.100 -6.486 1.00 0.00 N ATOM 357 NH2 ARG A 24 -15.680 -18.945 -5.854 1.00 0.00 N ATOM 0 H ARG A 24 -13.735 -16.249 -4.238 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.259 -13.546 -3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.068 -15.273 -2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.334 -14.433 -3.619 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.924 -17.142 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.652 -16.986 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.368 -16.499 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.243 -15.208 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.442 -16.661 -5.977 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.608 -18.663 -6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.640 -20.096 -6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.464 -18.386 -5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.804 -19.941 -6.033 1.00 0.00 H new ATOM 371 N GLY A 25 -12.599 -15.383 -1.470 1.00 0.00 N ATOM 372 CA GLY A 25 -11.999 -15.545 -0.152 1.00 0.00 C ATOM 373 C GLY A 25 -11.296 -14.266 0.285 1.00 0.00 C ATOM 374 O GLY A 25 -10.260 -14.311 0.949 1.00 0.00 O ATOM 0 H GLY A 25 -12.089 -15.837 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.769 -15.808 0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.285 -16.369 -0.171 1.00 0.00 H new ATOM 378 N CYS A 26 -11.866 -13.126 -0.090 1.00 0.00 N ATOM 379 CA CYS A 26 -11.285 -11.840 0.269 1.00 0.00 C ATOM 380 C CYS A 26 -11.368 -11.616 1.772 1.00 0.00 C ATOM 381 O CYS A 26 -12.280 -10.948 2.260 1.00 0.00 O ATOM 382 CB CYS A 26 -12.019 -10.716 -0.462 1.00 0.00 C ATOM 383 SG CYS A 26 -11.395 -10.593 -2.156 1.00 0.00 S ATOM 0 H CYS A 26 -12.724 -13.067 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 26 -10.236 -11.839 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -13.091 -10.912 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.873 -9.771 0.061 1.00 0.00 H new ATOM 388 N ILE A 27 -10.408 -12.180 2.497 1.00 0.00 N ATOM 389 CA ILE A 27 -10.371 -12.041 3.947 1.00 0.00 C ATOM 390 C ILE A 27 -9.056 -11.416 4.390 1.00 0.00 C ATOM 391 O ILE A 27 -8.040 -11.539 3.706 1.00 0.00 O ATOM 392 CB ILE A 27 -10.539 -13.405 4.602 1.00 0.00 C ATOM 393 CG1 ILE A 27 -10.487 -13.249 6.124 1.00 0.00 C ATOM 394 CG2 ILE A 27 -9.417 -14.325 4.144 1.00 0.00 C ATOM 395 CD1 ILE A 27 -11.097 -14.486 6.785 1.00 0.00 C ATOM 0 H ILE A 27 -9.648 -12.736 2.105 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.189 -11.389 4.254 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.500 -13.833 4.316 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.456 -13.120 6.452 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.032 -12.355 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.534 -15.303 4.611 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.455 -14.434 3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.456 -13.898 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.060 -14.375 7.869 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.134 -14.595 6.467 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.533 -15.371 6.491 1.00 0.00 H new ATOM 407 N CYS A 28 -9.087 -10.749 5.537 1.00 0.00 N ATOM 408 CA CYS A 28 -7.895 -10.099 6.073 1.00 0.00 C ATOM 409 C CYS A 28 -7.522 -10.687 7.427 1.00 0.00 C ATOM 410 O CYS A 28 -8.315 -11.393 8.051 1.00 0.00 O ATOM 411 CB CYS A 28 -8.144 -8.597 6.223 1.00 0.00 C ATOM 412 SG CYS A 28 -9.006 -7.978 4.757 1.00 0.00 S ATOM 0 H CYS A 28 -9.922 -10.643 6.114 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.072 -10.267 5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.738 -8.404 7.116 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.197 -8.072 6.350 1.00 0.00 H new ATOM 417 N SER A 29 -6.308 -10.389 7.875 1.00 0.00 N ATOM 418 CA SER A 29 -5.834 -10.891 9.160 1.00 0.00 C ATOM 419 C SER A 29 -6.619 -10.254 10.302 1.00 0.00 C ATOM 420 O SER A 29 -7.391 -9.320 10.086 1.00 0.00 O ATOM 421 CB SER A 29 -4.347 -10.579 9.326 1.00 0.00 C ATOM 422 OG SER A 29 -3.583 -11.709 8.926 1.00 0.00 O ATOM 0 H SER A 29 -5.638 -9.807 7.372 1.00 0.00 H new ATOM 0 HA SER A 29 -5.983 -11.970 9.186 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.076 -9.711 8.725 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.130 -10.328 10.364 1.00 0.00 H new ATOM 0 HG SER A 29 -2.629 -11.512 9.029 1.00 0.00 H new ATOM 428 N ILE A 30 -6.420 -10.770 11.512 1.00 0.00 N ATOM 429 CA ILE A 30 -7.119 -10.249 12.681 1.00 0.00 C ATOM 430 C ILE A 30 -6.909 -8.744 12.812 1.00 0.00 C ATOM 431 O ILE A 30 -7.733 -8.042 13.399 1.00 0.00 O ATOM 432 CB ILE A 30 -6.617 -10.953 13.940 1.00 0.00 C ATOM 433 CG1 ILE A 30 -7.466 -10.537 15.147 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.165 -10.567 14.190 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.914 -10.993 14.947 1.00 0.00 C ATOM 0 H ILE A 30 -5.784 -11.544 11.707 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.185 -10.439 12.559 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.695 -12.031 13.801 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.059 -10.977 16.058 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.430 -9.455 15.272 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.805 -11.068 15.088 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.556 -10.868 13.337 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.093 -9.488 14.324 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -9.512 -10.694 15.808 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.320 -10.532 14.046 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.943 -12.078 14.844 1.00 0.00 H new ATOM 447 N MET A 31 -5.801 -8.255 12.266 1.00 0.00 N ATOM 448 CA MET A 31 -5.491 -6.833 12.332 1.00 0.00 C ATOM 449 C MET A 31 -6.250 -6.067 11.255 1.00 0.00 C ATOM 450 O MET A 31 -6.709 -4.946 11.479 1.00 0.00 O ATOM 451 CB MET A 31 -3.988 -6.621 12.146 1.00 0.00 C ATOM 452 CG MET A 31 -3.223 -7.695 12.924 1.00 0.00 C ATOM 453 SD MET A 31 -1.656 -7.008 13.515 1.00 0.00 S ATOM 454 CE MET A 31 -1.116 -8.454 14.458 1.00 0.00 C ATOM 0 H MET A 31 -5.107 -8.819 11.776 1.00 0.00 H new ATOM 0 HA MET A 31 -5.795 -6.458 13.309 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.731 -6.670 11.088 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.703 -5.629 12.498 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.820 -8.044 13.766 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.036 -8.559 12.286 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.150 -8.248 14.918 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.848 -8.676 15.235 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.025 -9.311 13.790 1.00 0.00 H new ATOM 464 N GLY A 32 -6.382 -6.682 10.086 1.00 0.00 N ATOM 465 CA GLY A 32 -7.089 -6.052 8.977 1.00 0.00 C ATOM 466 C GLY A 32 -6.111 -5.410 7.998 1.00 0.00 C ATOM 467 O GLY A 32 -6.173 -4.208 7.743 1.00 0.00 O ATOM 0 H GLY A 32 -6.012 -7.610 9.882 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.694 -6.795 8.457 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.774 -5.296 9.361 1.00 0.00 H new ATOM 471 N THR A 33 -5.210 -6.220 7.451 1.00 0.00 N ATOM 472 CA THR A 33 -4.223 -5.719 6.501 1.00 0.00 C ATOM 473 C THR A 33 -3.858 -6.798 5.487 1.00 0.00 C ATOM 474 O THR A 33 -3.559 -6.503 4.330 1.00 0.00 O ATOM 475 CB THR A 33 -2.963 -5.268 7.243 1.00 0.00 C ATOM 476 OG1 THR A 33 -1.969 -4.893 6.300 1.00 0.00 O ATOM 477 CG2 THR A 33 -2.442 -6.413 8.111 1.00 0.00 C ATOM 0 H THR A 33 -5.143 -7.219 7.647 1.00 0.00 H new ATOM 0 HA THR A 33 -4.656 -4.870 5.972 1.00 0.00 H new ATOM 0 HB THR A 33 -3.201 -4.415 7.878 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.162 -4.602 6.774 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.545 -6.090 8.639 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.206 -6.698 8.835 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.203 -7.269 7.480 1.00 0.00 H new ATOM 485 N ASN A 34 -3.886 -8.052 5.929 1.00 0.00 N ATOM 486 CA ASN A 34 -3.558 -9.168 5.051 1.00 0.00 C ATOM 487 C ASN A 34 -4.758 -9.539 4.188 1.00 0.00 C ATOM 488 O ASN A 34 -5.146 -10.705 4.114 1.00 0.00 O ATOM 489 CB ASN A 34 -3.134 -10.380 5.885 1.00 0.00 C ATOM 490 CG ASN A 34 -2.455 -11.414 4.993 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.437 -11.122 4.367 1.00 0.00 O ATOM 492 ND2 ASN A 34 -2.960 -12.614 4.900 1.00 0.00 N ATOM 0 H ASN A 34 -4.131 -8.319 6.883 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.736 -8.867 4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.453 -10.067 6.677 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.005 -10.821 6.370 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.511 -13.312 4.307 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.804 -12.854 5.420 1.00 0.00 H new ATOM 499 N CYS A 35 -5.343 -8.538 3.538 1.00 0.00 N ATOM 500 CA CYS A 35 -6.504 -8.772 2.686 1.00 0.00 C ATOM 501 C CYS A 35 -6.089 -9.436 1.375 1.00 0.00 C ATOM 502 O CYS A 35 -5.444 -8.815 0.531 1.00 0.00 O ATOM 503 CB CYS A 35 -7.207 -7.447 2.385 1.00 0.00 C ATOM 504 SG CYS A 35 -7.708 -6.665 3.938 1.00 0.00 S ATOM 0 H CYS A 35 -5.036 -7.566 3.584 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.187 -9.437 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.540 -6.786 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.079 -7.621 1.755 1.00 0.00 H new ATOM 509 N GLU A 36 -6.466 -10.700 1.211 1.00 0.00 N ATOM 510 CA GLU A 36 -6.126 -11.433 -0.004 1.00 0.00 C ATOM 511 C GLU A 36 -7.307 -12.280 -0.473 1.00 0.00 C ATOM 512 O GLU A 36 -8.109 -12.748 0.337 1.00 0.00 O ATOM 513 CB GLU A 36 -4.920 -12.342 0.253 1.00 0.00 C ATOM 514 CG GLU A 36 -3.625 -11.546 0.075 1.00 0.00 C ATOM 515 CD GLU A 36 -2.552 -12.079 1.020 1.00 0.00 C ATOM 516 OE1 GLU A 36 -2.584 -11.721 2.186 1.00 0.00 O ATOM 517 OE2 GLU A 36 -1.713 -12.838 0.563 1.00 0.00 O ATOM 0 H GLU A 36 -7.001 -11.234 1.896 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.880 -10.709 -0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.970 -12.752 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.936 -13.187 -0.436 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.282 -11.620 -0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.807 -10.490 0.276 1.00 0.00 H new ATOM 524 N CYS A 37 -7.403 -12.478 -1.786 1.00 0.00 N ATOM 525 CA CYS A 37 -8.484 -13.276 -2.356 1.00 0.00 C ATOM 526 C CYS A 37 -8.069 -14.739 -2.436 1.00 0.00 C ATOM 527 O CYS A 37 -7.243 -15.113 -3.270 1.00 0.00 O ATOM 528 CB CYS A 37 -8.833 -12.771 -3.760 1.00 0.00 C ATOM 529 SG CYS A 37 -7.360 -12.041 -4.523 1.00 0.00 S ATOM 0 H CYS A 37 -6.749 -12.099 -2.471 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.358 -13.182 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.203 -13.593 -4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.631 -12.031 -3.704 1.00 0.00 H new ATOM 534 N LYS A 38 -8.640 -15.566 -1.567 1.00 0.00 N ATOM 535 CA LYS A 38 -8.308 -16.986 -1.558 1.00 0.00 C ATOM 536 C LYS A 38 -9.350 -17.787 -2.345 1.00 0.00 C ATOM 537 O LYS A 38 -10.525 -17.420 -2.372 1.00 0.00 O ATOM 538 CB LYS A 38 -8.249 -17.499 -0.117 1.00 0.00 C ATOM 539 CG LYS A 38 -7.017 -16.923 0.587 1.00 0.00 C ATOM 540 CD LYS A 38 -6.824 -17.622 1.935 1.00 0.00 C ATOM 541 CE LYS A 38 -6.597 -16.574 3.027 1.00 0.00 C ATOM 542 NZ LYS A 38 -6.123 -17.246 4.270 1.00 0.00 N ATOM 0 H LYS A 38 -9.327 -15.283 -0.868 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.334 -17.116 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.154 -17.211 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.207 -18.588 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.133 -17.060 -0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.139 -15.850 0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.700 -18.226 2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -5.973 -18.301 1.886 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.862 -15.840 2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.522 -16.032 3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.969 -16.534 5.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.839 -17.930 4.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.231 -17.744 4.077 1.00 0.00 H new ATOM 556 N PRO A 39 -8.954 -18.869 -2.981 1.00 0.00 N ATOM 557 CA PRO A 39 -9.894 -19.717 -3.772 1.00 0.00 C ATOM 558 C PRO A 39 -10.882 -20.468 -2.879 1.00 0.00 C ATOM 559 O PRO A 39 -11.948 -19.948 -2.555 1.00 0.00 O ATOM 560 CB PRO A 39 -8.971 -20.683 -4.521 1.00 0.00 C ATOM 561 CG PRO A 39 -7.736 -20.766 -3.690 1.00 0.00 C ATOM 562 CD PRO A 39 -7.580 -19.404 -3.019 1.00 0.00 C ATOM 0 HA PRO A 39 -10.520 -19.125 -4.440 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.435 -21.662 -4.635 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -8.748 -20.317 -5.523 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.820 -21.559 -2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.867 -20.998 -4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -7.160 -19.498 -2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.913 -18.754 -3.585 1.00 0.00 H new ATOM 570 N ARG A 40 -10.519 -21.688 -2.492 1.00 0.00 N ATOM 571 CA ARG A 40 -11.383 -22.505 -1.646 1.00 0.00 C ATOM 572 C ARG A 40 -12.804 -22.507 -2.179 1.00 0.00 C ATOM 573 O ARG A 40 -13.554 -21.545 -2.017 1.00 0.00 O ATOM 574 CB ARG A 40 -11.372 -21.990 -0.211 1.00 0.00 C ATOM 575 CG ARG A 40 -9.992 -22.223 0.410 1.00 0.00 C ATOM 576 CD ARG A 40 -10.145 -23.010 1.711 1.00 0.00 C ATOM 577 NE ARG A 40 -8.851 -23.165 2.365 1.00 0.00 N ATOM 578 CZ ARG A 40 -8.768 -23.463 3.656 1.00 0.00 C ATOM 579 NH1 ARG A 40 -7.600 -23.601 4.223 1.00 0.00 N ATOM 580 NH2 ARG A 40 -9.856 -23.618 4.360 1.00 0.00 N ATOM 0 H ARG A 40 -9.637 -22.131 -2.749 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.999 -23.525 -1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.615 -20.927 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.136 -22.501 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -9.356 -22.770 -0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -9.503 -21.268 0.605 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -10.837 -22.494 2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -10.574 -23.990 1.503 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.996 -23.043 1.822 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.749 -23.480 3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.539 -23.830 5.215 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.769 -23.510 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.793 -23.847 5.352 1.00 0.00 H new ATOM 594 N LEU A 41 -13.159 -23.606 -2.817 1.00 0.00 N ATOM 595 CA LEU A 41 -14.491 -23.753 -3.392 1.00 0.00 C ATOM 596 C LEU A 41 -15.049 -25.146 -3.120 1.00 0.00 C ATOM 597 O LEU A 41 -14.357 -26.149 -3.296 1.00 0.00 O ATOM 598 CB LEU A 41 -14.447 -23.505 -4.906 1.00 0.00 C ATOM 599 CG LEU A 41 -13.016 -23.180 -5.349 1.00 0.00 C ATOM 600 CD1 LEU A 41 -12.118 -24.401 -5.137 1.00 0.00 C ATOM 601 CD2 LEU A 41 -13.019 -22.810 -6.834 1.00 0.00 C ATOM 0 H LEU A 41 -12.548 -24.411 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.143 -23.016 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.808 -24.386 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -15.112 -22.681 -5.166 1.00 0.00 H new ATOM 0 HG LEU A 41 -12.637 -22.345 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -11.102 -24.165 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -12.116 -24.672 -4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.496 -25.237 -5.725 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.003 -22.578 -7.153 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -13.400 -23.648 -7.417 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.656 -21.940 -6.991 1.00 0.00 H new ATOM 613 N ILE A 42 -16.306 -25.199 -2.690 1.00 0.00 N ATOM 614 CA ILE A 42 -16.952 -26.474 -2.396 1.00 0.00 C ATOM 615 C ILE A 42 -16.725 -27.468 -3.531 1.00 0.00 C ATOM 616 O ILE A 42 -16.668 -27.087 -4.700 1.00 0.00 O ATOM 617 CB ILE A 42 -18.454 -26.262 -2.193 1.00 0.00 C ATOM 618 CG1 ILE A 42 -19.048 -27.473 -1.468 1.00 0.00 C ATOM 619 CG2 ILE A 42 -19.136 -26.101 -3.552 1.00 0.00 C ATOM 620 CD1 ILE A 42 -18.991 -27.244 0.044 1.00 0.00 C ATOM 0 H ILE A 42 -16.894 -24.380 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 42 -16.514 -26.879 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 42 -18.615 -25.364 -1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -20.080 -27.629 -1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -18.495 -28.375 -1.731 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -20.206 -25.950 -3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -18.715 -25.240 -4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -18.974 -26.998 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -19.414 -28.107 0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -17.954 -27.110 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -19.564 -26.352 0.299 1.00 0.00 H new ATOM 632 N MET A 43 -16.596 -28.741 -3.178 1.00 0.00 N ATOM 633 CA MET A 43 -16.377 -29.782 -4.174 1.00 0.00 C ATOM 634 C MET A 43 -17.669 -30.087 -4.925 1.00 0.00 C ATOM 635 O MET A 43 -18.717 -30.299 -4.315 1.00 0.00 O ATOM 636 CB MET A 43 -15.862 -31.054 -3.494 1.00 0.00 C ATOM 637 CG MET A 43 -17.030 -31.788 -2.834 1.00 0.00 C ATOM 638 SD MET A 43 -16.391 -32.953 -1.604 1.00 0.00 S ATOM 639 CE MET A 43 -17.963 -33.287 -0.772 1.00 0.00 C ATOM 0 H MET A 43 -16.639 -29.076 -2.216 1.00 0.00 H new ATOM 0 HA MET A 43 -15.634 -29.427 -4.888 1.00 0.00 H new ATOM 0 HB2 MET A 43 -15.379 -31.701 -4.227 1.00 0.00 H new ATOM 0 HB3 MET A 43 -15.109 -30.801 -2.747 1.00 0.00 H new ATOM 0 HG2 MET A 43 -17.701 -31.073 -2.359 1.00 0.00 H new ATOM 0 HG3 MET A 43 -17.612 -32.320 -3.587 1.00 0.00 H new ATOM 0 HE1 MET A 43 -17.802 -33.997 0.039 1.00 0.00 H new ATOM 0 HE2 MET A 43 -18.365 -32.358 -0.367 1.00 0.00 H new ATOM 0 HE3 MET A 43 -18.671 -33.708 -1.486 1.00 0.00 H new ATOM 649 N GLU A 44 -17.588 -30.107 -6.251 1.00 0.00 N ATOM 650 CA GLU A 44 -18.759 -30.385 -7.073 1.00 0.00 C ATOM 651 C GLU A 44 -18.896 -31.885 -7.322 1.00 0.00 C ATOM 652 O GLU A 44 -19.969 -32.367 -7.684 1.00 0.00 O ATOM 653 CB GLU A 44 -18.644 -29.651 -8.410 1.00 0.00 C ATOM 654 CG GLU A 44 -18.798 -28.146 -8.182 1.00 0.00 C ATOM 655 CD GLU A 44 -17.892 -27.378 -9.138 1.00 0.00 C ATOM 656 OE1 GLU A 44 -17.903 -27.693 -10.316 1.00 0.00 O ATOM 657 OE2 GLU A 44 -17.203 -26.483 -8.678 1.00 0.00 O ATOM 0 H GLU A 44 -16.730 -29.935 -6.776 1.00 0.00 H new ATOM 0 HA GLU A 44 -19.644 -30.035 -6.542 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -17.679 -29.863 -8.871 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -19.411 -30.005 -9.099 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -19.836 -27.851 -8.336 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -18.546 -27.898 -7.151 1.00 0.00 H new ATOM 664 N GLY A 45 -17.802 -32.615 -7.124 1.00 0.00 N ATOM 665 CA GLY A 45 -17.808 -34.060 -7.328 1.00 0.00 C ATOM 666 C GLY A 45 -16.618 -34.497 -8.174 1.00 0.00 C ATOM 667 O GLY A 45 -16.181 -35.646 -8.100 1.00 0.00 O ATOM 0 H GLY A 45 -16.905 -32.233 -6.824 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -17.779 -34.567 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -18.735 -34.358 -7.817 1.00 0.00 H new ATOM 671 N LEU A 46 -16.101 -33.572 -8.979 1.00 0.00 N ATOM 672 CA LEU A 46 -14.961 -33.863 -9.841 1.00 0.00 C ATOM 673 C LEU A 46 -13.742 -33.054 -9.412 1.00 0.00 C ATOM 674 O LEU A 46 -12.659 -33.197 -9.980 1.00 0.00 O ATOM 675 CB LEU A 46 -15.308 -33.530 -11.293 1.00 0.00 C ATOM 676 CG LEU A 46 -16.710 -34.053 -11.618 1.00 0.00 C ATOM 677 CD1 LEU A 46 -17.732 -32.925 -11.458 1.00 0.00 C ATOM 678 CD2 LEU A 46 -16.740 -34.563 -13.060 1.00 0.00 C ATOM 0 H LEU A 46 -16.453 -32.617 -9.052 1.00 0.00 H new ATOM 0 HA LEU A 46 -14.727 -34.924 -9.755 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -15.265 -32.452 -11.450 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -14.576 -33.979 -11.965 1.00 0.00 H new ATOM 0 HG LEU A 46 -16.959 -34.866 -10.936 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -18.728 -33.301 -11.690 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -17.712 -32.559 -10.431 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -17.484 -32.110 -12.138 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -17.737 -34.936 -13.293 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -16.489 -33.748 -13.739 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -16.015 -35.369 -13.176 1.00 0.00 H new ATOM 690 N GLY A 47 -13.925 -32.206 -8.404 1.00 0.00 N ATOM 691 CA GLY A 47 -12.831 -31.380 -7.905 1.00 0.00 C ATOM 692 C GLY A 47 -11.910 -32.189 -6.999 1.00 0.00 C ATOM 693 O GLY A 47 -10.740 -32.398 -7.318 1.00 0.00 O ATOM 0 H GLY A 47 -14.813 -32.073 -7.920 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -12.262 -30.978 -8.743 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -13.234 -30.529 -7.355 1.00 0.00 H new ATOM 697 N LEU A 48 -12.449 -32.645 -5.870 1.00 0.00 N ATOM 698 CA LEU A 48 -11.670 -33.437 -4.922 1.00 0.00 C ATOM 699 C LEU A 48 -12.428 -34.705 -4.541 1.00 0.00 C ATOM 700 O LEU A 48 -11.841 -35.781 -4.427 1.00 0.00 O ATOM 701 CB LEU A 48 -11.367 -32.605 -3.671 1.00 0.00 C ATOM 702 CG LEU A 48 -11.003 -33.532 -2.500 1.00 0.00 C ATOM 703 CD1 LEU A 48 -10.116 -32.771 -1.513 1.00 0.00 C ATOM 704 CD2 LEU A 48 -12.264 -34.023 -1.764 1.00 0.00 C ATOM 0 H LEU A 48 -13.416 -32.481 -5.591 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.730 -33.724 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.545 -31.918 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -12.233 -31.998 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 48 -10.476 -34.398 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.855 -33.424 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -9.206 -32.445 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -10.654 -31.901 -1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.974 -34.676 -0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.813 -33.167 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.899 -34.574 -2.458 1.00 0.00 H new ATOM 716 N ALA A 49 -13.735 -34.573 -4.344 1.00 0.00 N ATOM 717 CA ALA A 49 -14.560 -35.717 -3.976 1.00 0.00 C ATOM 718 C ALA A 49 -14.190 -36.934 -4.819 1.00 0.00 C ATOM 719 O ALA A 49 -14.661 -38.014 -4.504 1.00 0.00 O ATOM 720 CB ALA A 49 -16.040 -35.383 -4.179 1.00 0.00 C ATOM 0 H ALA A 49 -14.243 -33.693 -4.432 1.00 0.00 H new ATOM 0 HA ALA A 49 -14.382 -35.947 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -16.649 -36.244 -3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -16.310 -34.531 -3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -16.217 -35.136 -5.226 1.00 0.00 H new TER 726 ALA A 49