USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 310 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.6!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -1.22! USER MOD Single : A 43 TYR OH : rot 57:sc= -5.28! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.875 7.244 -12.004 1.00 0.00 N ATOM 64 CA ALA A 5 -2.421 5.852 -11.793 1.00 0.00 C ATOM 65 C ALA A 5 -2.194 5.690 -10.309 1.00 0.00 C ATOM 66 O ALA A 5 -1.102 5.842 -9.799 1.00 0.00 O ATOM 67 CB ALA A 5 -1.124 5.584 -12.560 1.00 0.00 C ATOM 0 HA ALA A 5 -3.164 5.143 -12.158 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.807 4.555 -12.391 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.292 5.742 -13.625 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.347 6.264 -12.211 1.00 0.00 H new ATOM 73 N CYS A 6 -3.248 5.434 -9.613 1.00 0.00 N ATOM 74 CA CYS A 6 -3.163 5.314 -8.142 1.00 0.00 C ATOM 75 C CYS A 6 -3.981 4.120 -7.654 1.00 0.00 C ATOM 76 O CYS A 6 -3.433 3.082 -7.341 1.00 0.00 O ATOM 77 CB CYS A 6 -3.726 6.599 -7.554 1.00 0.00 C ATOM 78 SG CYS A 6 -3.342 6.692 -5.789 1.00 0.00 S ATOM 0 H CYS A 6 -4.181 5.300 -10.003 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.130 5.159 -7.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.305 7.461 -8.072 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.805 6.634 -7.702 1.00 0.00 H new ATOM 83 N GLY A 7 -5.284 4.232 -7.604 1.00 0.00 N ATOM 84 CA GLY A 7 -6.099 3.080 -7.149 1.00 0.00 C ATOM 85 C GLY A 7 -5.609 1.875 -7.912 1.00 0.00 C ATOM 86 O GLY A 7 -5.418 0.804 -7.372 1.00 0.00 O ATOM 0 H GLY A 7 -5.810 5.068 -7.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.990 2.929 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.158 3.255 -7.340 1.00 0.00 H new ATOM 90 N ARG A 8 -5.368 2.063 -9.170 1.00 0.00 N ATOM 91 CA ARG A 8 -4.859 0.957 -9.983 1.00 0.00 C ATOM 92 C ARG A 8 -3.428 0.652 -9.552 1.00 0.00 C ATOM 93 O ARG A 8 -3.092 -0.456 -9.193 1.00 0.00 O ATOM 94 CB ARG A 8 -4.880 1.360 -11.455 1.00 0.00 C ATOM 95 CG ARG A 8 -4.743 0.115 -12.322 1.00 0.00 C ATOM 96 CD ARG A 8 -3.323 -0.441 -12.202 1.00 0.00 C ATOM 97 NE ARG A 8 -3.087 -1.436 -13.287 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.366 -1.130 -14.524 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.943 -0.005 -15.030 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.071 -1.950 -15.255 1.00 0.00 N ATOM 0 H ARG A 8 -5.505 2.943 -9.667 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.481 0.073 -9.846 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.810 1.879 -11.688 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.066 2.054 -11.665 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.467 -0.638 -12.011 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.963 0.358 -13.362 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.597 0.369 -12.272 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.185 -0.910 -11.228 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.708 -2.356 -13.062 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.393 0.637 -14.458 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.162 0.233 -15.997 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.403 -2.829 -14.859 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.290 -1.712 -16.222 1.00 0.00 H new ATOM 114 N LYS A 9 -2.585 1.636 -9.582 1.00 0.00 N ATOM 115 CA LYS A 9 -1.175 1.418 -9.173 1.00 0.00 C ATOM 116 C LYS A 9 -1.153 0.778 -7.779 1.00 0.00 C ATOM 117 O LYS A 9 -0.251 0.037 -7.442 1.00 0.00 O ATOM 118 CB LYS A 9 -0.443 2.775 -9.198 1.00 0.00 C ATOM 119 CG LYS A 9 -0.101 3.270 -7.786 1.00 0.00 C ATOM 120 CD LYS A 9 1.238 2.677 -7.346 1.00 0.00 C ATOM 121 CE LYS A 9 2.231 3.809 -7.080 1.00 0.00 C ATOM 122 NZ LYS A 9 3.328 3.312 -6.204 1.00 0.00 N ATOM 0 H LYS A 9 -2.811 2.587 -9.873 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.663 0.741 -9.858 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.473 2.682 -9.781 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.067 3.514 -9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.050 4.359 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.886 2.980 -7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.104 2.077 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.625 2.012 -8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.641 4.176 -8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.723 4.648 -6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.003 4.082 -6.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.929 2.982 -5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.818 2.525 -6.675 1.00 0.00 H new ATOM 136 N LEU A 10 -2.144 1.050 -6.970 1.00 0.00 N ATOM 137 CA LEU A 10 -2.180 0.450 -5.616 1.00 0.00 C ATOM 138 C LEU A 10 -2.349 -1.062 -5.752 1.00 0.00 C ATOM 139 O LEU A 10 -1.775 -1.835 -5.008 1.00 0.00 O ATOM 140 CB LEU A 10 -3.369 1.032 -4.844 1.00 0.00 C ATOM 141 CG LEU A 10 -2.929 2.242 -4.007 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.627 1.924 -3.276 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.714 3.451 -4.920 1.00 0.00 C ATOM 0 H LEU A 10 -2.928 1.663 -7.195 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.256 0.670 -5.081 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.152 1.331 -5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.796 0.269 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.707 2.469 -3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.322 2.787 -2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.779 1.069 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.850 1.689 -4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.402 4.307 -4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.942 3.220 -5.654 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.645 3.688 -5.435 1.00 0.00 H new ATOM 155 N ILE A 11 -3.124 -1.493 -6.708 1.00 0.00 N ATOM 156 CA ILE A 11 -3.316 -2.950 -6.896 1.00 0.00 C ATOM 157 C ILE A 11 -2.188 -3.483 -7.770 1.00 0.00 C ATOM 158 O ILE A 11 -1.837 -4.642 -7.710 1.00 0.00 O ATOM 159 CB ILE A 11 -4.661 -3.210 -7.576 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.722 -4.662 -8.038 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.809 -2.297 -8.791 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.291 -5.586 -6.899 1.00 0.00 C ATOM 0 H ILE A 11 -3.630 -0.898 -7.364 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.306 -3.453 -5.929 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.465 -3.010 -6.868 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.735 -4.910 -8.356 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.072 -4.806 -8.901 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.768 -2.485 -9.273 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.761 -1.256 -8.472 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.003 -2.497 -9.497 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.336 -6.622 -7.234 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.270 -5.345 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.959 -5.450 -6.048 1.00 0.00 H new ATOM 174 N SER A 12 -1.612 -2.640 -8.577 1.00 0.00 N ATOM 175 CA SER A 12 -0.500 -3.097 -9.451 1.00 0.00 C ATOM 176 C SER A 12 0.729 -3.382 -8.590 1.00 0.00 C ATOM 177 O SER A 12 1.340 -4.429 -8.685 1.00 0.00 O ATOM 178 CB SER A 12 -0.167 -2.006 -10.468 1.00 0.00 C ATOM 179 OG SER A 12 -0.635 -2.401 -11.751 1.00 0.00 O ATOM 0 H SER A 12 -1.863 -1.656 -8.669 1.00 0.00 H new ATOM 0 HA SER A 12 -0.798 -4.003 -9.979 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.630 -1.064 -10.173 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.909 -1.836 -10.497 1.00 0.00 H new ATOM 0 HG SER A 12 -0.424 -1.702 -12.405 1.00 0.00 H new ATOM 185 N LEU A 13 1.101 -2.464 -7.744 1.00 0.00 N ATOM 186 CA LEU A 13 2.286 -2.701 -6.892 1.00 0.00 C ATOM 187 C LEU A 13 2.003 -3.873 -5.950 1.00 0.00 C ATOM 188 O LEU A 13 2.829 -4.744 -5.780 1.00 0.00 O ATOM 189 CB LEU A 13 2.635 -1.409 -6.124 1.00 0.00 C ATOM 190 CG LEU A 13 2.124 -1.437 -4.676 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.899 -0.412 -3.848 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.638 -1.080 -4.653 1.00 0.00 C ATOM 0 H LEU A 13 0.636 -1.566 -7.609 1.00 0.00 H new ATOM 0 HA LEU A 13 3.150 -2.964 -7.502 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.716 -1.270 -6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.204 -0.553 -6.643 1.00 0.00 H new ATOM 0 HG LEU A 13 2.267 -2.434 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.539 -0.429 -2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.961 -0.658 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.750 0.583 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.275 -1.100 -3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.497 -0.082 -5.069 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.081 -1.803 -5.249 1.00 0.00 H new ATOM 204 N VAL A 14 0.844 -3.915 -5.341 1.00 0.00 N ATOM 205 CA VAL A 14 0.554 -5.053 -4.423 1.00 0.00 C ATOM 206 C VAL A 14 0.405 -6.338 -5.226 1.00 0.00 C ATOM 207 O VAL A 14 0.765 -7.399 -4.763 1.00 0.00 O ATOM 208 CB VAL A 14 -0.719 -4.810 -3.619 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.536 -3.583 -2.737 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.897 -4.604 -4.557 1.00 0.00 C ATOM 0 H VAL A 14 0.100 -3.224 -5.438 1.00 0.00 H new ATOM 0 HA VAL A 14 1.388 -5.142 -3.727 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.919 -5.679 -2.992 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.446 -3.409 -2.162 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.298 -3.746 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.330 -2.714 -3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.801 -4.431 -3.973 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.707 -3.741 -5.196 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.029 -5.492 -5.176 1.00 0.00 H new ATOM 220 N MET A 15 -0.103 -6.274 -6.428 1.00 0.00 N ATOM 221 CA MET A 15 -0.228 -7.524 -7.206 1.00 0.00 C ATOM 222 C MET A 15 1.122 -8.234 -7.166 1.00 0.00 C ATOM 223 O MET A 15 1.213 -9.439 -7.287 1.00 0.00 O ATOM 224 CB MET A 15 -0.636 -7.208 -8.646 1.00 0.00 C ATOM 225 CG MET A 15 0.577 -6.739 -9.447 1.00 0.00 C ATOM 226 SD MET A 15 1.080 -8.038 -10.603 1.00 0.00 S ATOM 227 CE MET A 15 -0.077 -7.622 -11.931 1.00 0.00 C ATOM 0 H MET A 15 -0.429 -5.425 -6.891 1.00 0.00 H new ATOM 0 HA MET A 15 -0.998 -8.167 -6.780 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.068 -8.094 -9.112 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.406 -6.436 -8.653 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.335 -5.827 -9.992 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.400 -6.499 -8.773 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.062 -8.312 -12.764 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.099 -7.701 -11.561 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.109 -6.603 -12.269 1.00 0.00 H new ATOM 237 N ALA A 16 2.170 -7.486 -6.964 1.00 0.00 N ATOM 238 CA ALA A 16 3.519 -8.100 -6.877 1.00 0.00 C ATOM 239 C ALA A 16 3.791 -8.473 -5.415 1.00 0.00 C ATOM 240 O ALA A 16 4.569 -9.361 -5.125 1.00 0.00 O ATOM 241 CB ALA A 16 4.573 -7.099 -7.357 1.00 0.00 C ATOM 0 H ALA A 16 2.148 -6.472 -6.855 1.00 0.00 H new ATOM 0 HA ALA A 16 3.565 -8.990 -7.505 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.562 -7.553 -7.292 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.368 -6.823 -8.391 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.541 -6.208 -6.730 1.00 0.00 H new ATOM 247 N VAL A 17 3.149 -7.799 -4.492 1.00 0.00 N ATOM 248 CA VAL A 17 3.364 -8.111 -3.051 1.00 0.00 C ATOM 249 C VAL A 17 2.341 -9.158 -2.587 1.00 0.00 C ATOM 250 O VAL A 17 2.634 -10.002 -1.763 1.00 0.00 O ATOM 251 CB VAL A 17 3.224 -6.824 -2.227 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.768 -5.651 -3.035 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.756 -6.556 -1.895 1.00 0.00 C ATOM 0 H VAL A 17 2.486 -7.047 -4.678 1.00 0.00 H new ATOM 0 HA VAL A 17 4.365 -8.518 -2.909 1.00 0.00 H new ATOM 0 HB VAL A 17 3.784 -6.940 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.671 -4.733 -2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.819 -5.825 -3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.203 -5.555 -3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.677 -5.639 -1.310 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.188 -6.447 -2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.355 -7.390 -1.319 1.00 0.00 H new ATOM 263 N CYS A 18 1.143 -9.106 -3.107 1.00 0.00 N ATOM 264 CA CYS A 18 0.103 -10.093 -2.695 1.00 0.00 C ATOM 265 C CYS A 18 -0.061 -11.152 -3.787 1.00 0.00 C ATOM 266 O CYS A 18 -0.582 -12.223 -3.552 1.00 0.00 O ATOM 267 CB CYS A 18 -1.231 -9.368 -2.489 1.00 0.00 C ATOM 268 SG CYS A 18 -0.927 -7.774 -1.690 1.00 0.00 S ATOM 0 H CYS A 18 0.840 -8.422 -3.800 1.00 0.00 H new ATOM 0 HA CYS A 18 0.408 -10.574 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.729 -9.219 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.897 -9.975 -1.875 1.00 0.00 H new ATOM 273 N GLY A 19 0.375 -10.860 -4.983 1.00 0.00 N ATOM 274 CA GLY A 19 0.234 -11.853 -6.085 1.00 0.00 C ATOM 275 C GLY A 19 -1.240 -12.234 -6.229 1.00 0.00 C ATOM 276 O GLY A 19 -1.573 -13.353 -6.563 1.00 0.00 O ATOM 0 H GLY A 19 0.821 -9.980 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.607 -11.433 -7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.832 -12.739 -5.872 1.00 0.00 H new ATOM 280 N ASP A 20 -2.124 -11.309 -5.974 1.00 0.00 N ATOM 281 CA ASP A 20 -3.576 -11.614 -6.090 1.00 0.00 C ATOM 282 C ASP A 20 -3.941 -12.714 -5.092 1.00 0.00 C ATOM 283 O ASP A 20 -4.671 -13.634 -5.405 1.00 0.00 O ATOM 284 CB ASP A 20 -3.889 -12.088 -7.511 1.00 0.00 C ATOM 285 CG ASP A 20 -5.384 -11.917 -7.788 1.00 0.00 C ATOM 286 OD1 ASP A 20 -6.029 -11.209 -7.034 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.858 -12.498 -8.750 1.00 0.00 O ATOM 0 H ASP A 20 -1.902 -10.355 -5.690 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.156 -10.717 -5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.307 -11.516 -8.233 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.604 -13.133 -7.628 1.00 0.00 H new ATOM 292 N LEU A 21 -3.434 -12.630 -3.892 1.00 0.00 N ATOM 293 CA LEU A 21 -3.748 -13.672 -2.878 1.00 0.00 C ATOM 294 C LEU A 21 -4.450 -13.031 -1.678 1.00 0.00 C ATOM 295 O LEU A 21 -5.464 -13.513 -1.214 1.00 0.00 O ATOM 296 CB LEU A 21 -2.448 -14.337 -2.414 1.00 0.00 C ATOM 297 CG LEU A 21 -2.773 -15.597 -1.608 1.00 0.00 C ATOM 298 CD1 LEU A 21 -3.370 -15.199 -0.256 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.782 -16.449 -2.379 1.00 0.00 C ATOM 0 H LEU A 21 -2.816 -11.884 -3.572 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.405 -14.421 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.832 -14.594 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.870 -13.642 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.860 -16.170 -1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.601 -16.096 0.318 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.652 -14.592 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.283 -14.625 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.014 -17.346 -1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.695 -15.875 -2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.358 -16.733 -3.342 1.00 0.00 H new ATOM 311 N CYS A 22 -3.923 -11.949 -1.168 1.00 0.00 N ATOM 312 CA CYS A 22 -4.573 -11.296 0.001 1.00 0.00 C ATOM 313 C CYS A 22 -5.959 -10.788 -0.403 1.00 0.00 C ATOM 314 O CYS A 22 -6.957 -11.437 -0.163 1.00 0.00 O ATOM 315 CB CYS A 22 -3.715 -10.124 0.489 1.00 0.00 C ATOM 316 SG CYS A 22 -2.922 -10.574 2.055 1.00 0.00 S ATOM 0 H CYS A 22 -3.076 -11.493 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.673 -12.022 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.959 -9.876 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.333 -9.237 0.623 1.00 0.00 H new ATOM 321 N ASN A 23 -6.033 -9.634 -1.013 1.00 0.00 N ATOM 322 CA ASN A 23 -7.361 -9.096 -1.421 1.00 0.00 C ATOM 323 C ASN A 23 -7.239 -7.598 -1.724 1.00 0.00 C ATOM 324 O ASN A 23 -7.223 -6.787 -0.820 1.00 0.00 O ATOM 325 CB ASN A 23 -8.355 -9.295 -0.278 1.00 0.00 C ATOM 326 CG ASN A 23 -9.395 -10.340 -0.680 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.111 -11.228 -1.460 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.597 -10.274 -0.178 1.00 0.00 N ATOM 0 H ASN A 23 -5.234 -9.044 -1.245 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.707 -9.621 -2.312 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.831 -9.616 0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.846 -8.351 -0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.298 -10.967 -0.440 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.836 -9.529 0.477 1.00 0.00 H new ATOM 335 N PRO A 24 -7.161 -7.274 -2.989 1.00 0.00 N ATOM 336 CA PRO A 24 -7.043 -5.875 -3.440 1.00 0.00 C ATOM 337 C PRO A 24 -8.407 -5.183 -3.392 1.00 0.00 C ATOM 338 O PRO A 24 -8.824 -4.542 -4.337 1.00 0.00 O ATOM 339 CB PRO A 24 -6.549 -6.005 -4.880 1.00 0.00 C ATOM 340 CG PRO A 24 -6.949 -7.422 -5.355 1.00 0.00 C ATOM 341 CD PRO A 24 -7.180 -8.263 -4.085 1.00 0.00 C ATOM 0 HA PRO A 24 -6.377 -5.277 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.999 -5.242 -5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.469 -5.868 -4.934 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.851 -7.386 -5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.164 -7.860 -5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.131 -8.794 -4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.401 -9.014 -3.957 1.00 0.00 H new ATOM 349 N GLN A 25 -9.105 -5.311 -2.300 1.00 0.00 N ATOM 350 CA GLN A 25 -10.437 -4.674 -2.178 1.00 0.00 C ATOM 351 C GLN A 25 -10.269 -3.171 -1.931 1.00 0.00 C ATOM 352 O GLN A 25 -9.172 -2.651 -1.978 1.00 0.00 O ATOM 353 CB GLN A 25 -11.169 -5.311 -1.003 1.00 0.00 C ATOM 354 CG GLN A 25 -11.334 -6.812 -1.255 1.00 0.00 C ATOM 355 CD GLN A 25 -12.508 -7.344 -0.433 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.558 -7.636 -0.971 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.375 -7.482 0.857 1.00 0.00 N ATOM 0 H GLN A 25 -8.803 -5.836 -1.480 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.007 -4.817 -3.096 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.611 -5.146 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.145 -4.844 -0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.506 -6.996 -2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.419 -7.339 -0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.494 -7.237 1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.152 -7.835 1.415 1.00 0.00 H new ATOM 366 N GLU A 26 -11.355 -2.483 -1.665 1.00 0.00 N ATOM 367 CA GLU A 26 -11.300 -1.011 -1.405 1.00 0.00 C ATOM 368 C GLU A 26 -10.159 -0.367 -2.193 1.00 0.00 C ATOM 369 O GLU A 26 -9.177 0.078 -1.632 1.00 0.00 O ATOM 370 CB GLU A 26 -11.101 -0.761 0.091 1.00 0.00 C ATOM 371 CG GLU A 26 -10.256 -1.880 0.702 1.00 0.00 C ATOM 372 CD GLU A 26 -11.141 -3.098 0.975 1.00 0.00 C ATOM 373 OE1 GLU A 26 -12.265 -3.106 0.501 1.00 0.00 O ATOM 374 OE2 GLU A 26 -10.681 -3.999 1.656 1.00 0.00 O ATOM 0 H GLU A 26 -12.290 -2.887 -1.617 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.240 -0.564 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -10.612 0.201 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.068 -0.710 0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -9.446 -2.150 0.024 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -9.795 -1.537 1.628 1.00 0.00 H new ATOM 381 N GLY A 27 -10.281 -0.312 -3.490 1.00 0.00 N ATOM 382 CA GLY A 27 -9.204 0.304 -4.314 1.00 0.00 C ATOM 383 C GLY A 27 -9.403 1.820 -4.370 1.00 0.00 C ATOM 384 O GLY A 27 -8.478 2.567 -4.614 1.00 0.00 O ATOM 0 H GLY A 27 -11.080 -0.667 -4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.228 0.071 -3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.220 -0.112 -5.321 1.00 0.00 H new ATOM 388 N LYS A 28 -10.605 2.283 -4.149 1.00 0.00 N ATOM 389 CA LYS A 28 -10.856 3.751 -4.194 1.00 0.00 C ATOM 390 C LYS A 28 -10.853 4.319 -2.774 1.00 0.00 C ATOM 391 O LYS A 28 -11.756 5.028 -2.375 1.00 0.00 O ATOM 392 CB LYS A 28 -12.210 4.018 -4.850 1.00 0.00 C ATOM 393 CG LYS A 28 -12.045 5.069 -5.949 1.00 0.00 C ATOM 394 CD LYS A 28 -11.411 6.330 -5.356 1.00 0.00 C ATOM 395 CE LYS A 28 -11.740 7.532 -6.244 1.00 0.00 C ATOM 396 NZ LYS A 28 -10.489 8.040 -6.875 1.00 0.00 N ATOM 0 H LYS A 28 -11.421 1.708 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.070 4.233 -4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.610 3.096 -5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.925 4.365 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.420 4.677 -6.751 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.014 5.308 -6.388 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.785 6.497 -4.346 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.331 6.205 -5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.457 7.244 -7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.207 8.319 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.712 8.857 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.819 8.329 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.062 7.288 -7.453 1.00 0.00 H new ATOM 410 N ASP A 29 -9.841 4.017 -2.009 1.00 0.00 N ATOM 411 CA ASP A 29 -9.770 4.541 -0.617 1.00 0.00 C ATOM 412 C ASP A 29 -8.317 4.491 -0.142 1.00 0.00 C ATOM 413 O ASP A 29 -7.639 5.497 -0.079 1.00 0.00 O ATOM 414 CB ASP A 29 -10.635 3.674 0.296 1.00 0.00 C ATOM 415 CG ASP A 29 -11.983 4.359 0.530 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.042 5.234 1.379 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.934 3.995 -0.142 1.00 0.00 O ATOM 0 H ASP A 29 -9.057 3.428 -2.289 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.133 5.569 -0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.788 2.693 -0.155 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.128 3.512 1.247 1.00 0.00 H new ATOM 422 N ILE A 30 -7.827 3.323 0.176 1.00 0.00 N ATOM 423 CA ILE A 30 -6.419 3.203 0.624 1.00 0.00 C ATOM 424 C ILE A 30 -5.525 3.900 -0.389 1.00 0.00 C ATOM 425 O ILE A 30 -4.557 4.550 -0.049 1.00 0.00 O ATOM 426 CB ILE A 30 -6.052 1.723 0.707 1.00 0.00 C ATOM 427 CG1 ILE A 30 -6.733 0.960 -0.436 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.518 1.155 2.049 1.00 0.00 C ATOM 429 CD1 ILE A 30 -5.682 0.191 -1.238 1.00 0.00 C ATOM 0 H ILE A 30 -8.347 2.446 0.143 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.289 3.663 1.603 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.971 1.613 0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.475 0.270 -0.035 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.263 1.656 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.256 0.099 2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.032 1.695 2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.599 1.266 2.135 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.168 -0.350 -2.050 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.956 0.891 -1.652 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.171 -0.516 -0.585 1.00 0.00 H new ATOM 441 N ALA A 31 -5.857 3.774 -1.635 1.00 0.00 N ATOM 442 CA ALA A 31 -5.049 4.432 -2.694 1.00 0.00 C ATOM 443 C ALA A 31 -5.202 5.946 -2.570 1.00 0.00 C ATOM 444 O ALA A 31 -4.493 6.704 -3.196 1.00 0.00 O ATOM 445 CB ALA A 31 -5.552 3.984 -4.065 1.00 0.00 C ATOM 0 H ALA A 31 -6.659 3.240 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.000 4.157 -2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.961 4.465 -4.844 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.455 2.902 -4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.599 4.265 -4.178 1.00 0.00 H new ATOM 451 N THR A 32 -6.127 6.391 -1.765 1.00 0.00 N ATOM 452 CA THR A 32 -6.331 7.855 -1.602 1.00 0.00 C ATOM 453 C THR A 32 -5.130 8.457 -0.870 1.00 0.00 C ATOM 454 O THR A 32 -4.906 9.651 -0.898 1.00 0.00 O ATOM 455 CB THR A 32 -7.618 8.100 -0.804 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.083 9.419 -1.053 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.350 7.927 0.692 1.00 0.00 C ATOM 0 H THR A 32 -6.750 5.802 -1.213 1.00 0.00 H new ATOM 0 HA THR A 32 -6.422 8.329 -2.579 1.00 0.00 H new ATOM 0 HB THR A 32 -8.374 7.379 -1.115 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.906 9.577 -0.545 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.270 8.103 1.249 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.998 6.913 0.884 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.591 8.641 1.011 1.00 0.00 H new ATOM 465 N GLU A 33 -4.360 7.637 -0.215 1.00 0.00 N ATOM 466 CA GLU A 33 -3.174 8.157 0.522 1.00 0.00 C ATOM 467 C GLU A 33 -1.893 7.799 -0.237 1.00 0.00 C ATOM 468 O GLU A 33 -0.909 8.509 -0.174 1.00 0.00 O ATOM 469 CB GLU A 33 -3.126 7.538 1.922 1.00 0.00 C ATOM 470 CG GLU A 33 -3.715 6.127 1.887 1.00 0.00 C ATOM 471 CD GLU A 33 -3.622 5.499 3.278 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.572 4.963 3.596 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.601 5.566 4.004 1.00 0.00 O ATOM 0 H GLU A 33 -4.499 6.628 -0.157 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.253 9.241 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.097 7.503 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.685 8.158 2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.755 6.164 1.562 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.176 5.515 1.164 1.00 0.00 H new ATOM 480 N CYS A 34 -1.889 6.700 -0.941 1.00 0.00 N ATOM 481 CA CYS A 34 -0.659 6.303 -1.685 1.00 0.00 C ATOM 482 C CYS A 34 -0.514 7.109 -2.981 1.00 0.00 C ATOM 483 O CYS A 34 0.523 7.089 -3.613 1.00 0.00 O ATOM 484 CB CYS A 34 -0.714 4.810 -2.009 1.00 0.00 C ATOM 485 SG CYS A 34 0.349 3.918 -0.848 1.00 0.00 S ATOM 0 H CYS A 34 -2.680 6.062 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 34 0.206 6.511 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.739 4.446 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.384 4.634 -3.033 1.00 0.00 H new ATOM 490 N CYS A 35 -1.528 7.825 -3.383 1.00 0.00 N ATOM 491 CA CYS A 35 -1.407 8.630 -4.636 1.00 0.00 C ATOM 492 C CYS A 35 -0.175 9.529 -4.529 1.00 0.00 C ATOM 493 O CYS A 35 0.351 10.004 -5.516 1.00 0.00 O ATOM 494 CB CYS A 35 -2.653 9.504 -4.818 1.00 0.00 C ATOM 495 SG CYS A 35 -4.095 8.479 -5.218 1.00 0.00 S ATOM 0 H CYS A 35 -2.427 7.889 -2.905 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.312 7.960 -5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.844 10.070 -3.906 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.483 10.229 -5.614 1.00 0.00 H new ATOM 500 N GLY A 36 0.290 9.766 -3.333 1.00 0.00 N ATOM 501 CA GLY A 36 1.487 10.633 -3.153 1.00 0.00 C ATOM 502 C GLY A 36 1.456 11.253 -1.756 1.00 0.00 C ATOM 503 O GLY A 36 1.608 12.446 -1.592 1.00 0.00 O ATOM 0 H GLY A 36 -0.109 9.395 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.397 10.048 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.500 11.416 -3.911 1.00 0.00 H new ATOM 507 N ASN A 37 1.257 10.449 -0.747 1.00 0.00 N ATOM 508 CA ASN A 37 1.213 10.994 0.637 1.00 0.00 C ATOM 509 C ASN A 37 1.790 9.969 1.617 1.00 0.00 C ATOM 510 O ASN A 37 2.670 10.273 2.396 1.00 0.00 O ATOM 511 CB ASN A 37 -0.237 11.302 1.018 1.00 0.00 C ATOM 512 CG ASN A 37 -0.295 11.767 2.474 1.00 0.00 C ATOM 513 OD1 ASN A 37 -0.886 11.112 3.309 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.298 12.878 2.816 1.00 0.00 N ATOM 0 H ASN A 37 1.123 9.441 -0.822 1.00 0.00 H new ATOM 0 HA ASN A 37 1.805 11.908 0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.640 12.074 0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.856 10.415 0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.265 13.196 3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.794 13.428 2.115 1.00 0.00 H new ATOM 521 N GLN A 38 1.299 8.759 1.593 1.00 0.00 N ATOM 522 CA GLN A 38 1.826 7.731 2.535 1.00 0.00 C ATOM 523 C GLN A 38 1.699 6.333 1.920 1.00 0.00 C ATOM 524 O GLN A 38 0.750 6.030 1.226 1.00 0.00 O ATOM 525 CB GLN A 38 1.026 7.783 3.839 1.00 0.00 C ATOM 526 CG GLN A 38 1.892 8.384 4.948 1.00 0.00 C ATOM 527 CD GLN A 38 1.331 7.973 6.311 1.00 0.00 C ATOM 528 OE1 GLN A 38 0.676 8.755 6.971 1.00 0.00 O ATOM 529 NE2 GLN A 38 1.562 6.771 6.763 1.00 0.00 N ATOM 0 H GLN A 38 0.561 8.440 0.966 1.00 0.00 H new ATOM 0 HA GLN A 38 2.878 7.938 2.734 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.126 8.382 3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.702 6.781 4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.921 8.040 4.847 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.909 9.470 4.862 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.112 6.115 6.209 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.193 6.488 7.671 1.00 0.00 H new ATOM 538 N CYS A 39 2.651 5.480 2.186 1.00 0.00 N ATOM 539 CA CYS A 39 2.602 4.092 1.640 1.00 0.00 C ATOM 540 C CYS A 39 3.444 3.181 2.537 1.00 0.00 C ATOM 541 O CYS A 39 4.284 3.644 3.284 1.00 0.00 O ATOM 542 CB CYS A 39 3.179 4.069 0.222 1.00 0.00 C ATOM 543 SG CYS A 39 2.084 4.951 -0.909 1.00 0.00 S ATOM 0 H CYS A 39 3.467 5.686 2.762 1.00 0.00 H new ATOM 0 HA CYS A 39 1.568 3.747 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.167 4.529 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.305 3.039 -0.111 1.00 0.00 H new ATOM 548 N SER A 40 3.235 1.895 2.476 1.00 0.00 N ATOM 549 CA SER A 40 4.040 0.978 3.334 1.00 0.00 C ATOM 550 C SER A 40 3.434 -0.424 3.305 1.00 0.00 C ATOM 551 O SER A 40 2.257 -0.598 3.057 1.00 0.00 O ATOM 552 CB SER A 40 4.043 1.502 4.771 1.00 0.00 C ATOM 553 OG SER A 40 2.907 2.331 4.971 1.00 0.00 O ATOM 0 H SER A 40 2.548 1.441 1.875 1.00 0.00 H new ATOM 0 HA SER A 40 5.062 0.935 2.956 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.028 0.669 5.474 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.957 2.065 4.963 1.00 0.00 H new ATOM 0 HG SER A 40 2.905 2.667 5.891 1.00 0.00 H new ATOM 559 N ASP A 41 4.229 -1.429 3.558 1.00 0.00 N ATOM 560 CA ASP A 41 3.698 -2.815 3.548 1.00 0.00 C ATOM 561 C ASP A 41 2.441 -2.870 4.416 1.00 0.00 C ATOM 562 O ASP A 41 1.449 -3.467 4.052 1.00 0.00 O ATOM 563 CB ASP A 41 4.752 -3.773 4.103 1.00 0.00 C ATOM 564 CG ASP A 41 6.146 -3.342 3.643 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.264 -2.890 2.515 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.073 -3.469 4.426 1.00 0.00 O ATOM 0 H ASP A 41 5.223 -1.346 3.771 1.00 0.00 H new ATOM 0 HA ASP A 41 3.453 -3.110 2.528 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.707 -3.785 5.192 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.546 -4.789 3.765 1.00 0.00 H new ATOM 571 N ASP A 42 2.469 -2.237 5.559 1.00 0.00 N ATOM 572 CA ASP A 42 1.267 -2.242 6.436 1.00 0.00 C ATOM 573 C ASP A 42 0.115 -1.596 5.670 1.00 0.00 C ATOM 574 O ASP A 42 -0.984 -2.113 5.625 1.00 0.00 O ATOM 575 CB ASP A 42 1.551 -1.443 7.710 1.00 0.00 C ATOM 576 CG ASP A 42 0.297 -1.412 8.586 1.00 0.00 C ATOM 577 OD1 ASP A 42 -0.503 -2.326 8.473 1.00 0.00 O ATOM 578 OD2 ASP A 42 0.158 -0.474 9.354 1.00 0.00 O ATOM 0 H ASP A 42 3.270 -1.719 5.920 1.00 0.00 H new ATOM 0 HA ASP A 42 1.010 -3.264 6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.378 -1.894 8.258 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.854 -0.428 7.455 1.00 0.00 H new ATOM 583 N TYR A 43 0.367 -0.478 5.044 1.00 0.00 N ATOM 584 CA TYR A 43 -0.706 0.186 4.258 1.00 0.00 C ATOM 585 C TYR A 43 -1.257 -0.832 3.265 1.00 0.00 C ATOM 586 O TYR A 43 -2.446 -0.909 3.021 1.00 0.00 O ATOM 587 CB TYR A 43 -0.119 1.395 3.515 1.00 0.00 C ATOM 588 CG TYR A 43 -0.978 1.734 2.317 1.00 0.00 C ATOM 589 CD1 TYR A 43 -2.161 2.462 2.487 1.00 0.00 C ATOM 590 CD2 TYR A 43 -0.589 1.315 1.037 1.00 0.00 C ATOM 591 CE1 TYR A 43 -2.957 2.774 1.377 1.00 0.00 C ATOM 592 CE2 TYR A 43 -1.385 1.626 -0.072 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.569 2.357 0.097 1.00 0.00 C ATOM 594 OH TYR A 43 -3.353 2.663 -0.996 1.00 0.00 O ATOM 0 H TYR A 43 1.267 0.001 5.044 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.505 0.538 4.910 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.062 2.252 4.186 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.899 1.175 3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.460 2.783 3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.324 0.753 0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.870 3.336 1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.087 1.302 -1.058 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.480 3.633 -1.046 1.00 0.00 H new ATOM 604 N ILE A 44 -0.391 -1.623 2.707 1.00 0.00 N ATOM 605 CA ILE A 44 -0.837 -2.659 1.740 1.00 0.00 C ATOM 606 C ILE A 44 -1.696 -3.675 2.498 1.00 0.00 C ATOM 607 O ILE A 44 -2.612 -4.263 1.956 1.00 0.00 O ATOM 608 CB ILE A 44 0.408 -3.332 1.124 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.622 -2.786 -0.287 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.238 -4.856 1.045 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.670 -1.673 -0.252 1.00 0.00 C ATOM 0 H ILE A 44 0.614 -1.597 2.880 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.427 -2.224 0.933 1.00 0.00 H new ATOM 0 HB ILE A 44 1.266 -3.112 1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.948 -3.586 -0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.317 -2.403 -0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.132 -5.300 0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.088 -5.258 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.626 -5.094 0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.822 -1.284 -1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.326 -0.869 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.611 -2.071 0.129 1.00 0.00 H new ATOM 623 N ARG A 45 -1.402 -3.876 3.752 1.00 0.00 N ATOM 624 CA ARG A 45 -2.187 -4.843 4.563 1.00 0.00 C ATOM 625 C ARG A 45 -3.679 -4.544 4.413 1.00 0.00 C ATOM 626 O ARG A 45 -4.457 -5.394 4.028 1.00 0.00 O ATOM 627 CB ARG A 45 -1.783 -4.704 6.033 1.00 0.00 C ATOM 628 CG ARG A 45 -1.795 -6.077 6.706 1.00 0.00 C ATOM 629 CD ARG A 45 -0.602 -6.899 6.216 1.00 0.00 C ATOM 630 NE ARG A 45 -0.612 -8.231 6.886 1.00 0.00 N ATOM 631 CZ ARG A 45 0.513 -8.809 7.210 1.00 0.00 C ATOM 632 NH1 ARG A 45 1.211 -9.432 6.301 1.00 0.00 N ATOM 633 NH2 ARG A 45 0.938 -8.762 8.443 1.00 0.00 N ATOM 0 H ARG A 45 -0.646 -3.408 4.252 1.00 0.00 H new ATOM 0 HA ARG A 45 -1.988 -5.858 4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.789 -4.262 6.106 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.470 -4.031 6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.750 -5.963 7.789 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.726 -6.597 6.478 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.651 -7.023 5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.329 -6.376 6.435 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.499 -8.691 7.091 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.878 -9.467 5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.090 -9.884 6.554 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.391 -8.274 9.153 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.817 -9.213 8.697 1.00 0.00 H new ATOM 647 N SER A 46 -4.086 -3.343 4.719 1.00 0.00 N ATOM 648 CA SER A 46 -5.530 -2.995 4.602 1.00 0.00 C ATOM 649 C SER A 46 -5.898 -2.778 3.134 1.00 0.00 C ATOM 650 O SER A 46 -7.047 -2.570 2.798 1.00 0.00 O ATOM 651 CB SER A 46 -5.814 -1.717 5.394 1.00 0.00 C ATOM 652 OG SER A 46 -6.569 -2.042 6.554 1.00 0.00 O ATOM 0 H SER A 46 -3.482 -2.588 5.045 1.00 0.00 H new ATOM 0 HA SER A 46 -6.128 -3.814 5.003 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.878 -1.236 5.678 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.363 -1.007 4.776 1.00 0.00 H new ATOM 0 HG SER A 46 -6.751 -1.226 7.065 1.00 0.00 H new ATOM 658 N ALA A 47 -4.940 -2.841 2.251 1.00 0.00 N ATOM 659 CA ALA A 47 -5.252 -2.656 0.808 1.00 0.00 C ATOM 660 C ALA A 47 -5.316 -4.034 0.159 1.00 0.00 C ATOM 661 O ALA A 47 -5.988 -4.249 -0.830 1.00 0.00 O ATOM 662 CB ALA A 47 -4.160 -1.815 0.145 1.00 0.00 C ATOM 0 H ALA A 47 -3.958 -3.012 2.466 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.204 -2.139 0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.394 -1.683 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.107 -0.840 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.200 -2.322 0.244 1.00 0.00 H new ATOM 668 N CYS A 48 -4.626 -4.973 0.738 1.00 0.00 N ATOM 669 CA CYS A 48 -4.631 -6.359 0.210 1.00 0.00 C ATOM 670 C CYS A 48 -5.367 -7.267 1.195 1.00 0.00 C ATOM 671 O CYS A 48 -6.182 -8.080 0.814 1.00 0.00 O ATOM 672 CB CYS A 48 -3.189 -6.841 0.045 1.00 0.00 C ATOM 673 SG CYS A 48 -2.716 -6.833 -1.698 1.00 0.00 S ATOM 0 H CYS A 48 -4.050 -4.834 1.568 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.134 -6.386 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.517 -6.198 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.087 -7.847 0.451 1.00 0.00 H new ATOM 678 N CYS A 49 -5.086 -7.143 2.463 1.00 0.00 N ATOM 679 CA CYS A 49 -5.774 -8.017 3.457 1.00 0.00 C ATOM 680 C CYS A 49 -6.222 -7.188 4.664 1.00 0.00 C ATOM 681 O CYS A 49 -5.712 -7.353 5.754 1.00 0.00 O ATOM 682 CB CYS A 49 -4.839 -9.147 3.930 1.00 0.00 C ATOM 683 SG CYS A 49 -3.172 -8.951 3.234 1.00 0.00 S ATOM 0 H CYS A 49 -4.416 -6.480 2.852 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.646 -8.460 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.784 -9.146 5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.250 -10.112 3.632 1.00 0.00 H new ATOM 688 N PRO A 50 -7.180 -6.330 4.427 1.00 0.00 N ATOM 689 CA PRO A 50 -7.750 -5.464 5.472 1.00 0.00 C ATOM 690 C PRO A 50 -8.753 -6.246 6.324 1.00 0.00 C ATOM 691 O PRO A 50 -9.845 -5.742 6.531 1.00 0.00 O ATOM 692 CB PRO A 50 -8.451 -4.359 4.677 1.00 0.00 C ATOM 693 CG PRO A 50 -8.719 -4.932 3.268 1.00 0.00 C ATOM 694 CD PRO A 50 -7.781 -6.140 3.093 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.413 -7.337 6.753 1.00 0.00 O ATOM 0 HA PRO A 50 -7.003 -5.076 6.164 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.383 -4.066 5.160 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.827 -3.467 4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.761 -5.234 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.528 -4.180 2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.329 -7.026 2.774 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.020 -5.946 2.337 1.00 0.00 H new