USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=6 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 -137:sc= 0 (180deg=-1.53!) USER MOD Single : A 23 ASN : amide:sc= -0.538 K(o=-0.54,f=0.87) USER MOD Single : A 25 GLN : amide:sc= -2.83! C(o=-2.8!,f=-3.2!) 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= -0.0649 X(o=-0.065,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot -100:sc= -0.653! USER MOD Single : A 43 TYR OH : rot -133:sc= -5.79! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.406 6.566 -12.190 1.00 0.00 N ATOM 64 CA ALA A 5 -1.356 5.247 -11.531 1.00 0.00 C ATOM 65 C ALA A 5 -1.484 5.477 -10.035 1.00 0.00 C ATOM 66 O ALA A 5 -0.538 5.811 -9.351 1.00 0.00 O ATOM 67 CB ALA A 5 -0.037 4.540 -11.847 1.00 0.00 C ATOM 0 HA ALA A 5 -2.166 4.613 -11.892 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.017 3.569 -11.353 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.052 4.401 -12.924 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.795 5.146 -11.489 1.00 0.00 H new ATOM 73 N CYS A 6 -2.667 5.325 -9.540 1.00 0.00 N ATOM 74 CA CYS A 6 -2.921 5.555 -8.097 1.00 0.00 C ATOM 75 C CYS A 6 -3.794 4.422 -7.560 1.00 0.00 C ATOM 76 O CYS A 6 -3.321 3.551 -6.862 1.00 0.00 O ATOM 77 CB CYS A 6 -3.661 6.881 -7.941 1.00 0.00 C ATOM 78 SG CYS A 6 -2.484 8.252 -8.038 1.00 0.00 S ATOM 0 H CYS A 6 -3.486 5.046 -10.080 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.981 5.585 -7.546 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.416 6.981 -8.721 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.185 6.906 -6.985 1.00 0.00 H new ATOM 83 N GLY A 7 -5.051 4.394 -7.902 1.00 0.00 N ATOM 84 CA GLY A 7 -5.904 3.280 -7.420 1.00 0.00 C ATOM 85 C GLY A 7 -5.329 2.007 -8.008 1.00 0.00 C ATOM 86 O GLY A 7 -5.198 0.993 -7.350 1.00 0.00 O ATOM 0 H GLY A 7 -5.518 5.086 -8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.906 3.237 -6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.938 3.420 -7.735 1.00 0.00 H new ATOM 90 N ARG A 8 -4.950 2.074 -9.252 1.00 0.00 N ATOM 91 CA ARG A 8 -4.349 0.897 -9.908 1.00 0.00 C ATOM 92 C ARG A 8 -2.958 0.672 -9.317 1.00 0.00 C ATOM 93 O ARG A 8 -2.523 -0.445 -9.121 1.00 0.00 O ATOM 94 CB ARG A 8 -4.256 1.154 -11.417 1.00 0.00 C ATOM 95 CG ARG A 8 -3.204 0.237 -12.040 1.00 0.00 C ATOM 96 CD ARG A 8 -3.490 -1.212 -11.652 1.00 0.00 C ATOM 97 NE ARG A 8 -4.605 -1.740 -12.487 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.387 -2.719 -13.322 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.633 -3.723 -12.968 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.922 -2.692 -14.512 1.00 0.00 N ATOM 0 H ARG A 8 -5.034 2.902 -9.841 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.960 0.010 -9.743 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.225 0.979 -11.884 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.997 2.197 -11.601 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.213 0.342 -13.125 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.209 0.525 -11.700 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.597 -1.820 -11.793 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.753 -1.272 -10.596 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.538 -1.337 -12.406 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.214 -3.743 -12.038 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.463 -4.488 -13.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.510 -1.906 -14.789 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.752 -3.457 -15.165 1.00 0.00 H new ATOM 114 N LYS A 9 -2.266 1.735 -9.023 1.00 0.00 N ATOM 115 CA LYS A 9 -0.905 1.610 -8.438 1.00 0.00 C ATOM 116 C LYS A 9 -0.983 0.838 -7.121 1.00 0.00 C ATOM 117 O LYS A 9 -0.096 0.080 -6.788 1.00 0.00 O ATOM 118 CB LYS A 9 -0.344 3.011 -8.192 1.00 0.00 C ATOM 119 CG LYS A 9 0.868 2.946 -7.258 1.00 0.00 C ATOM 120 CD LYS A 9 2.101 3.481 -7.987 1.00 0.00 C ATOM 121 CE LYS A 9 2.724 4.617 -7.174 1.00 0.00 C ATOM 122 NZ LYS A 9 4.143 4.805 -7.588 1.00 0.00 N ATOM 0 H LYS A 9 -2.588 2.693 -9.164 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.252 1.070 -9.123 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.056 3.466 -9.140 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.114 3.646 -7.755 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.680 3.533 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.039 1.918 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.828 2.681 -8.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.823 3.839 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.164 5.539 -7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.672 4.388 -6.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.566 5.577 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.673 3.927 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.181 5.042 -8.600 1.00 0.00 H new ATOM 136 N LEU A 10 -2.033 1.020 -6.367 1.00 0.00 N ATOM 137 CA LEU A 10 -2.148 0.291 -5.083 1.00 0.00 C ATOM 138 C LEU A 10 -2.305 -1.199 -5.368 1.00 0.00 C ATOM 139 O LEU A 10 -1.659 -2.031 -4.759 1.00 0.00 O ATOM 140 CB LEU A 10 -3.375 0.800 -4.324 1.00 0.00 C ATOM 141 CG LEU A 10 -2.997 2.021 -3.482 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.726 1.725 -2.686 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.751 3.211 -4.407 1.00 0.00 C ATOM 0 H LEU A 10 -2.811 1.641 -6.588 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.255 0.455 -4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.165 1.063 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.769 0.012 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.808 2.252 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.460 2.597 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.899 0.873 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.912 1.494 -3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.481 4.084 -3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.939 2.975 -5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.657 3.424 -4.974 1.00 0.00 H new ATOM 155 N ILE A 11 -3.150 -1.545 -6.296 1.00 0.00 N ATOM 156 CA ILE A 11 -3.334 -2.977 -6.620 1.00 0.00 C ATOM 157 C ILE A 11 -2.207 -3.424 -7.545 1.00 0.00 C ATOM 158 O ILE A 11 -1.938 -4.597 -7.689 1.00 0.00 O ATOM 159 CB ILE A 11 -4.672 -3.166 -7.324 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.745 -4.578 -7.892 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.783 -2.157 -8.464 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.440 -5.589 -6.785 1.00 0.00 C ATOM 0 H ILE A 11 -3.718 -0.897 -6.841 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.318 -3.570 -5.705 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.487 -3.014 -6.616 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.736 -4.764 -8.306 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.032 -4.690 -8.709 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.738 -2.286 -8.973 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.720 -1.146 -8.062 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.970 -2.317 -9.172 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.492 -6.599 -7.191 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.440 -5.407 -6.391 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.170 -5.482 -5.983 1.00 0.00 H new ATOM 174 N SER A 12 -1.545 -2.494 -8.176 1.00 0.00 N ATOM 175 CA SER A 12 -0.438 -2.868 -9.096 1.00 0.00 C ATOM 176 C SER A 12 0.797 -3.252 -8.283 1.00 0.00 C ATOM 177 O SER A 12 1.319 -4.341 -8.408 1.00 0.00 O ATOM 178 CB SER A 12 -0.103 -1.682 -9.995 1.00 0.00 C ATOM 179 OG SER A 12 1.231 -1.815 -10.470 1.00 0.00 O ATOM 0 H SER A 12 -1.723 -1.493 -8.094 1.00 0.00 H new ATOM 0 HA SER A 12 -0.747 -3.715 -9.708 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.798 -1.639 -10.834 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.213 -0.749 -9.442 1.00 0.00 H new ATOM 0 HG SER A 12 1.449 -1.055 -11.049 1.00 0.00 H new ATOM 185 N LEU A 13 1.274 -2.370 -7.452 1.00 0.00 N ATOM 186 CA LEU A 13 2.473 -2.698 -6.649 1.00 0.00 C ATOM 187 C LEU A 13 2.173 -3.900 -5.749 1.00 0.00 C ATOM 188 O LEU A 13 3.030 -4.724 -5.500 1.00 0.00 O ATOM 189 CB LEU A 13 2.886 -1.467 -5.827 1.00 0.00 C ATOM 190 CG LEU A 13 2.262 -1.494 -4.428 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.916 -0.418 -3.560 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.763 -1.216 -4.536 1.00 0.00 C ATOM 0 H LEU A 13 0.884 -1.440 -7.297 1.00 0.00 H new ATOM 0 HA LEU A 13 3.303 -2.966 -7.302 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.972 -1.432 -5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.578 -0.560 -6.347 1.00 0.00 H new ATOM 0 HG LEU A 13 2.420 -2.473 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.473 -0.435 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.986 -0.612 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.755 0.561 -4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.317 -1.235 -3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.606 -0.235 -4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.295 -1.979 -5.158 1.00 0.00 H new ATOM 204 N VAL A 14 0.965 -4.019 -5.261 1.00 0.00 N ATOM 205 CA VAL A 14 0.657 -5.185 -4.391 1.00 0.00 C ATOM 206 C VAL A 14 0.459 -6.424 -5.254 1.00 0.00 C ATOM 207 O VAL A 14 0.775 -7.520 -4.844 1.00 0.00 O ATOM 208 CB VAL A 14 -0.595 -4.938 -3.557 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.370 -3.734 -2.652 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.780 -4.679 -4.472 1.00 0.00 C ATOM 0 H VAL A 14 0.194 -3.371 -5.425 1.00 0.00 H new ATOM 0 HA VAL A 14 1.495 -5.334 -3.710 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.803 -5.817 -2.947 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.264 -3.556 -2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.475 -3.928 -1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.159 -2.855 -3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.672 -4.503 -3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.579 -3.803 -5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.940 -5.545 -5.114 1.00 0.00 H new ATOM 220 N MET A 15 -0.040 -6.283 -6.453 1.00 0.00 N ATOM 221 CA MET A 15 -0.208 -7.488 -7.289 1.00 0.00 C ATOM 222 C MET A 15 1.117 -8.240 -7.297 1.00 0.00 C ATOM 223 O MET A 15 1.169 -9.438 -7.497 1.00 0.00 O ATOM 224 CB MET A 15 -0.611 -7.088 -8.707 1.00 0.00 C ATOM 225 CG MET A 15 0.603 -6.555 -9.465 1.00 0.00 C ATOM 226 SD MET A 15 1.096 -7.748 -10.733 1.00 0.00 S ATOM 227 CE MET A 15 2.750 -7.081 -11.040 1.00 0.00 C ATOM 0 H MET A 15 -0.331 -5.402 -6.876 1.00 0.00 H new ATOM 0 HA MET A 15 -0.995 -8.127 -6.888 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.029 -7.948 -9.231 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.390 -6.327 -8.671 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.365 -5.596 -9.926 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.428 -6.381 -8.774 1.00 0.00 H new ATOM 0 HE1 MET A 15 2.941 -7.061 -12.113 1.00 0.00 H new ATOM 0 HE2 MET A 15 2.814 -6.068 -10.641 1.00 0.00 H new ATOM 0 HE3 MET A 15 3.493 -7.711 -10.551 1.00 0.00 H new ATOM 237 N ALA A 16 2.190 -7.540 -7.053 1.00 0.00 N ATOM 238 CA ALA A 16 3.519 -8.203 -7.014 1.00 0.00 C ATOM 239 C ALA A 16 3.820 -8.601 -5.567 1.00 0.00 C ATOM 240 O ALA A 16 4.592 -9.502 -5.308 1.00 0.00 O ATOM 241 CB ALA A 16 4.591 -7.233 -7.515 1.00 0.00 C ATOM 0 H ALA A 16 2.202 -6.535 -6.879 1.00 0.00 H new ATOM 0 HA ALA A 16 3.516 -9.087 -7.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.565 -7.721 -7.486 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.364 -6.937 -8.539 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.609 -6.349 -6.877 1.00 0.00 H new ATOM 247 N VAL A 17 3.212 -7.931 -4.620 1.00 0.00 N ATOM 248 CA VAL A 17 3.459 -8.265 -3.191 1.00 0.00 C ATOM 249 C VAL A 17 2.439 -9.316 -2.734 1.00 0.00 C ATOM 250 O VAL A 17 2.753 -10.217 -1.982 1.00 0.00 O ATOM 251 CB VAL A 17 3.340 -6.995 -2.328 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.850 -5.776 -3.105 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.883 -6.754 -1.925 1.00 0.00 C ATOM 0 H VAL A 17 2.555 -7.167 -4.779 1.00 0.00 H new ATOM 0 HA VAL A 17 4.465 -8.668 -3.078 1.00 0.00 H new ATOM 0 HB VAL A 17 3.944 -7.138 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.760 -4.885 -2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.895 -5.927 -3.374 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.257 -5.648 -4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.818 -5.853 -1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.273 -6.631 -2.820 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.518 -7.606 -1.352 1.00 0.00 H new ATOM 263 N CYS A 18 1.220 -9.205 -3.189 1.00 0.00 N ATOM 264 CA CYS A 18 0.174 -10.188 -2.790 1.00 0.00 C ATOM 265 C CYS A 18 -0.023 -11.200 -3.920 1.00 0.00 C ATOM 266 O CYS A 18 -0.118 -12.389 -3.692 1.00 0.00 O ATOM 267 CB CYS A 18 -1.146 -9.455 -2.533 1.00 0.00 C ATOM 268 SG CYS A 18 -0.823 -7.930 -1.614 1.00 0.00 S ATOM 0 H CYS A 18 0.903 -8.472 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 18 0.486 -10.704 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.636 -9.225 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.825 -10.095 -1.969 1.00 0.00 H new ATOM 273 N GLY A 19 -0.090 -10.735 -5.137 1.00 0.00 N ATOM 274 CA GLY A 19 -0.286 -11.668 -6.284 1.00 0.00 C ATOM 275 C GLY A 19 -1.738 -12.146 -6.306 1.00 0.00 C ATOM 276 O GLY A 19 -2.012 -13.329 -6.279 1.00 0.00 O ATOM 0 H GLY A 19 -0.018 -9.749 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.042 -11.167 -7.221 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.388 -12.520 -6.194 1.00 0.00 H new ATOM 280 N ASP A 20 -2.671 -11.233 -6.353 1.00 0.00 N ATOM 281 CA ASP A 20 -4.107 -11.635 -6.373 1.00 0.00 C ATOM 282 C ASP A 20 -4.332 -12.745 -5.348 1.00 0.00 C ATOM 283 O ASP A 20 -4.917 -13.768 -5.644 1.00 0.00 O ATOM 284 CB ASP A 20 -4.478 -12.144 -7.768 1.00 0.00 C ATOM 285 CG ASP A 20 -5.178 -11.032 -8.550 1.00 0.00 C ATOM 286 OD1 ASP A 20 -4.554 -10.006 -8.769 1.00 0.00 O ATOM 287 OD2 ASP A 20 -6.326 -11.223 -8.915 1.00 0.00 O ATOM 0 H ASP A 20 -2.501 -10.228 -6.378 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.731 -10.776 -6.126 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.582 -12.467 -8.298 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.131 -13.013 -7.687 1.00 0.00 H new ATOM 292 N LEU A 21 -3.866 -12.553 -4.146 1.00 0.00 N ATOM 293 CA LEU A 21 -4.045 -13.598 -3.106 1.00 0.00 C ATOM 294 C LEU A 21 -4.631 -12.971 -1.839 1.00 0.00 C ATOM 295 O LEU A 21 -5.577 -13.476 -1.267 1.00 0.00 O ATOM 296 CB LEU A 21 -2.688 -14.224 -2.784 1.00 0.00 C ATOM 297 CG LEU A 21 -2.902 -15.586 -2.124 1.00 0.00 C ATOM 298 CD1 LEU A 21 -3.662 -15.400 -0.809 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.716 -16.477 -3.062 1.00 0.00 C ATOM 0 H LEU A 21 -3.369 -11.716 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.726 -14.365 -3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.102 -14.337 -3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.122 -13.571 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.938 -16.052 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.815 -16.370 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.084 -14.760 -0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.628 -14.937 -1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.871 -17.450 -2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.681 -16.011 -3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.176 -16.606 -4.000 1.00 0.00 H new ATOM 311 N CYS A 22 -4.077 -11.876 -1.392 1.00 0.00 N ATOM 312 CA CYS A 22 -4.607 -11.229 -0.159 1.00 0.00 C ATOM 313 C CYS A 22 -6.036 -10.745 -0.405 1.00 0.00 C ATOM 314 O CYS A 22 -6.994 -11.392 -0.032 1.00 0.00 O ATOM 315 CB CYS A 22 -3.729 -10.036 0.224 1.00 0.00 C ATOM 316 SG CYS A 22 -3.077 -10.283 1.894 1.00 0.00 S ATOM 0 H CYS A 22 -3.284 -11.404 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.601 -11.957 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.909 -9.930 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.309 -9.114 0.181 1.00 0.00 H new ATOM 321 N ASN A 23 -6.190 -9.607 -1.026 1.00 0.00 N ATOM 322 CA ASN A 23 -7.559 -9.083 -1.288 1.00 0.00 C ATOM 323 C ASN A 23 -7.465 -7.649 -1.818 1.00 0.00 C ATOM 324 O ASN A 23 -7.328 -6.716 -1.052 1.00 0.00 O ATOM 325 CB ASN A 23 -8.361 -9.091 0.015 1.00 0.00 C ATOM 326 CG ASN A 23 -9.604 -9.965 -0.154 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.554 -11.161 0.061 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.726 -9.418 -0.534 1.00 0.00 N ATOM 0 H ASN A 23 -5.428 -9.019 -1.362 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.055 -9.712 -2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.745 -9.470 0.831 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.652 -8.075 0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.560 -9.993 -0.650 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.769 -8.415 -0.715 1.00 0.00 H new ATOM 335 N PRO A 24 -7.539 -7.517 -3.119 1.00 0.00 N ATOM 336 CA PRO A 24 -7.463 -6.207 -3.787 1.00 0.00 C ATOM 337 C PRO A 24 -8.798 -5.466 -3.667 1.00 0.00 C ATOM 338 O PRO A 24 -9.503 -5.276 -4.638 1.00 0.00 O ATOM 339 CB PRO A 24 -7.166 -6.565 -5.246 1.00 0.00 C ATOM 340 CG PRO A 24 -7.644 -8.022 -5.443 1.00 0.00 C ATOM 341 CD PRO A 24 -7.707 -8.658 -4.043 1.00 0.00 C ATOM 0 HA PRO A 24 -6.711 -5.548 -3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.687 -5.890 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.101 -6.473 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.622 -8.047 -5.924 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.957 -8.571 -6.087 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.657 -9.167 -3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.920 -9.400 -3.907 1.00 0.00 H new ATOM 349 N GLN A 25 -9.148 -5.047 -2.482 1.00 0.00 N ATOM 350 CA GLN A 25 -10.429 -4.321 -2.296 1.00 0.00 C ATOM 351 C GLN A 25 -10.406 -3.030 -3.115 1.00 0.00 C ATOM 352 O GLN A 25 -9.392 -2.369 -3.220 1.00 0.00 O ATOM 353 CB GLN A 25 -10.606 -3.984 -0.816 1.00 0.00 C ATOM 354 CG GLN A 25 -10.066 -5.129 0.044 1.00 0.00 C ATOM 355 CD GLN A 25 -10.982 -5.339 1.251 1.00 0.00 C ATOM 356 OE1 GLN A 25 -11.525 -4.393 1.788 1.00 0.00 O ATOM 357 NE2 GLN A 25 -11.179 -6.546 1.703 1.00 0.00 N ATOM 0 H GLN A 25 -8.598 -5.178 -1.633 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.257 -4.946 -2.630 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.080 -3.059 -0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.660 -3.817 -0.595 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.008 -6.044 -0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.054 -4.901 0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.724 -7.340 1.253 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.789 -6.696 2.507 1.00 0.00 H new ATOM 366 N GLU A 26 -11.515 -2.665 -3.697 1.00 0.00 N ATOM 367 CA GLU A 26 -11.554 -1.415 -4.508 1.00 0.00 C ATOM 368 C GLU A 26 -12.571 -0.447 -3.903 1.00 0.00 C ATOM 369 O GLU A 26 -13.574 -0.125 -4.510 1.00 0.00 O ATOM 370 CB GLU A 26 -11.960 -1.751 -5.945 1.00 0.00 C ATOM 371 CG GLU A 26 -13.309 -2.474 -5.938 1.00 0.00 C ATOM 372 CD GLU A 26 -14.212 -1.880 -7.020 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.816 -0.852 -6.761 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.285 -2.463 -8.089 1.00 0.00 O ATOM 0 H GLU A 26 -12.395 -3.178 -3.646 1.00 0.00 H new ATOM 0 HA GLU A 26 -10.568 -0.951 -4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.027 -0.839 -6.538 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.201 -2.379 -6.411 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.163 -3.540 -6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -13.781 -2.375 -4.961 1.00 0.00 H new ATOM 381 N GLY A 27 -12.322 0.023 -2.711 1.00 0.00 N ATOM 382 CA GLY A 27 -13.275 0.971 -2.069 1.00 0.00 C ATOM 383 C GLY A 27 -12.766 2.403 -2.244 1.00 0.00 C ATOM 384 O GLY A 27 -13.209 3.316 -1.574 1.00 0.00 O ATOM 0 H GLY A 27 -11.499 -0.209 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.264 0.868 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.379 0.737 -1.009 1.00 0.00 H new ATOM 388 N LYS A 28 -11.838 2.607 -3.139 1.00 0.00 N ATOM 389 CA LYS A 28 -11.300 3.979 -3.355 1.00 0.00 C ATOM 390 C LYS A 28 -11.007 4.631 -2.003 1.00 0.00 C ATOM 391 O LYS A 28 -11.574 5.648 -1.657 1.00 0.00 O ATOM 392 CB LYS A 28 -12.330 4.818 -4.113 1.00 0.00 C ATOM 393 CG LYS A 28 -11.626 5.621 -5.209 1.00 0.00 C ATOM 394 CD LYS A 28 -10.595 6.557 -4.574 1.00 0.00 C ATOM 395 CE LYS A 28 -10.611 7.903 -5.302 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.749 8.725 -4.801 1.00 0.00 N ATOM 0 H LYS A 28 -11.430 1.883 -3.730 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.380 3.920 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.090 4.171 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.843 5.491 -3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.136 4.946 -5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.355 6.198 -5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.820 6.700 -3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.601 6.113 -4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.670 8.428 -5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.707 7.746 -6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.760 9.640 -5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.643 8.224 -4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.638 8.885 -3.779 1.00 0.00 H new ATOM 410 N ASP A 29 -10.125 4.053 -1.235 1.00 0.00 N ATOM 411 CA ASP A 29 -9.797 4.640 0.093 1.00 0.00 C ATOM 412 C ASP A 29 -8.295 4.508 0.349 1.00 0.00 C ATOM 413 O ASP A 29 -7.582 5.485 0.426 1.00 0.00 O ATOM 414 CB ASP A 29 -10.566 3.897 1.184 1.00 0.00 C ATOM 415 CG ASP A 29 -11.910 4.587 1.425 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.901 5.703 1.918 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.925 3.987 1.112 1.00 0.00 O ATOM 0 H ASP A 29 -9.618 3.200 -1.470 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.078 5.693 0.105 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.726 2.860 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.984 3.880 2.106 1.00 0.00 H new ATOM 422 N ILE A 30 -7.806 3.306 0.476 1.00 0.00 N ATOM 423 CA ILE A 30 -6.357 3.122 0.721 1.00 0.00 C ATOM 424 C ILE A 30 -5.570 3.806 -0.393 1.00 0.00 C ATOM 425 O ILE A 30 -4.563 4.445 -0.162 1.00 0.00 O ATOM 426 CB ILE A 30 -6.038 1.628 0.739 1.00 0.00 C ATOM 427 CG1 ILE A 30 -6.835 0.913 -0.356 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.412 1.043 2.102 1.00 0.00 C ATOM 429 CD1 ILE A 30 -5.869 0.230 -1.325 1.00 0.00 C ATOM 0 H ILE A 30 -8.351 2.446 0.420 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.082 3.562 1.680 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.972 1.487 0.559 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.503 0.176 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.460 1.628 -0.892 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.185 -0.023 2.115 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.841 1.546 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.477 1.189 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.435 -0.279 -2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.219 0.978 -1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.263 -0.496 -0.783 1.00 0.00 H new ATOM 441 N ALA A 31 -6.032 3.677 -1.600 1.00 0.00 N ATOM 442 CA ALA A 31 -5.326 4.312 -2.749 1.00 0.00 C ATOM 443 C ALA A 31 -5.516 5.831 -2.700 1.00 0.00 C ATOM 444 O ALA A 31 -4.977 6.556 -3.514 1.00 0.00 O ATOM 445 CB ALA A 31 -5.899 3.771 -4.060 1.00 0.00 C ATOM 0 H ALA A 31 -6.874 3.156 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.263 4.080 -2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.384 4.235 -4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.759 2.691 -4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.963 4.002 -4.115 1.00 0.00 H new ATOM 451 N THR A 32 -6.273 6.320 -1.757 1.00 0.00 N ATOM 452 CA THR A 32 -6.487 7.791 -1.670 1.00 0.00 C ATOM 453 C THR A 32 -5.234 8.446 -1.083 1.00 0.00 C ATOM 454 O THR A 32 -5.004 9.628 -1.243 1.00 0.00 O ATOM 455 CB THR A 32 -7.703 8.083 -0.777 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.197 9.383 -1.068 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.302 8.009 0.697 1.00 0.00 C ATOM 0 H THR A 32 -6.751 5.767 -1.046 1.00 0.00 H new ATOM 0 HA THR A 32 -6.674 8.197 -2.664 1.00 0.00 H new ATOM 0 HB THR A 32 -8.477 7.341 -0.972 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.974 9.572 -0.501 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.171 8.217 1.321 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.925 7.011 0.922 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.524 8.745 0.900 1.00 0.00 H new ATOM 465 N GLU A 33 -4.428 7.682 -0.403 1.00 0.00 N ATOM 466 CA GLU A 33 -3.191 8.248 0.202 1.00 0.00 C ATOM 467 C GLU A 33 -1.968 7.804 -0.606 1.00 0.00 C ATOM 468 O GLU A 33 -1.013 8.540 -0.756 1.00 0.00 O ATOM 469 CB GLU A 33 -3.059 7.747 1.642 1.00 0.00 C ATOM 470 CG GLU A 33 -3.261 6.230 1.673 1.00 0.00 C ATOM 471 CD GLU A 33 -2.780 5.678 3.016 1.00 0.00 C ATOM 472 OE1 GLU A 33 -3.582 5.623 3.934 1.00 0.00 O ATOM 473 OE2 GLU A 33 -1.617 5.320 3.105 1.00 0.00 O ATOM 0 H GLU A 33 -4.573 6.686 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.250 9.336 0.194 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.076 8.002 2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.797 8.236 2.278 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.314 5.990 1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.710 5.762 0.857 1.00 0.00 H new ATOM 480 N CYS A 34 -1.986 6.604 -1.119 1.00 0.00 N ATOM 481 CA CYS A 34 -0.820 6.115 -1.907 1.00 0.00 C ATOM 482 C CYS A 34 -0.814 6.759 -3.294 1.00 0.00 C ATOM 483 O CYS A 34 0.182 6.742 -3.990 1.00 0.00 O ATOM 484 CB CYS A 34 -0.906 4.597 -2.049 1.00 0.00 C ATOM 485 SG CYS A 34 0.223 3.826 -0.866 1.00 0.00 S ATOM 0 H CYS A 34 -2.757 5.942 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 34 0.100 6.385 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.927 4.260 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.647 4.299 -3.065 1.00 0.00 H new ATOM 490 N CYS A 35 -1.910 7.333 -3.702 1.00 0.00 N ATOM 491 CA CYS A 35 -1.951 7.981 -5.043 1.00 0.00 C ATOM 492 C CYS A 35 -0.742 8.906 -5.178 1.00 0.00 C ATOM 493 O CYS A 35 -0.296 9.212 -6.265 1.00 0.00 O ATOM 494 CB CYS A 35 -3.235 8.802 -5.174 1.00 0.00 C ATOM 495 SG CYS A 35 -3.246 9.634 -6.779 1.00 0.00 S ATOM 0 H CYS A 35 -2.777 7.382 -3.167 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.929 7.221 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.106 8.154 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.296 9.536 -4.370 1.00 0.00 H new ATOM 500 N GLY A 36 -0.212 9.353 -4.074 1.00 0.00 N ATOM 501 CA GLY A 36 0.968 10.260 -4.123 1.00 0.00 C ATOM 502 C GLY A 36 1.047 11.063 -2.823 1.00 0.00 C ATOM 503 O GLY A 36 1.354 12.238 -2.826 1.00 0.00 O ATOM 0 H GLY A 36 -0.546 9.128 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.881 9.680 -4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.887 10.934 -4.975 1.00 0.00 H new ATOM 507 N ASN A 37 0.769 10.438 -1.710 1.00 0.00 N ATOM 508 CA ASN A 37 0.826 11.169 -0.413 1.00 0.00 C ATOM 509 C ASN A 37 1.532 10.305 0.636 1.00 0.00 C ATOM 510 O ASN A 37 2.408 10.766 1.342 1.00 0.00 O ATOM 511 CB ASN A 37 -0.595 11.485 0.059 1.00 0.00 C ATOM 512 CG ASN A 37 -0.536 12.287 1.362 1.00 0.00 C ATOM 513 OD1 ASN A 37 -1.133 11.907 2.350 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.163 13.387 1.404 1.00 0.00 N ATOM 0 H ASN A 37 0.506 9.455 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 37 1.380 12.098 -0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.125 12.053 -0.706 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.152 10.561 0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.209 13.929 2.267 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.664 13.705 0.574 1.00 0.00 H new ATOM 521 N GLN A 38 1.157 9.059 0.752 1.00 0.00 N ATOM 522 CA GLN A 38 1.812 8.181 1.763 1.00 0.00 C ATOM 523 C GLN A 38 1.650 6.710 1.370 1.00 0.00 C ATOM 524 O GLN A 38 0.716 6.336 0.688 1.00 0.00 O ATOM 525 CB GLN A 38 1.164 8.410 3.130 1.00 0.00 C ATOM 526 CG GLN A 38 1.648 9.739 3.711 1.00 0.00 C ATOM 527 CD GLN A 38 1.465 9.728 5.230 1.00 0.00 C ATOM 528 OE1 GLN A 38 2.343 9.305 5.956 1.00 0.00 O ATOM 529 NE2 GLN A 38 0.352 10.174 5.744 1.00 0.00 N ATOM 0 H GLN A 38 0.429 8.614 0.193 1.00 0.00 H new ATOM 0 HA GLN A 38 2.874 8.424 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.078 8.418 3.032 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.417 7.593 3.805 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.697 9.897 3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.088 10.565 3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.385 10.529 5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.219 10.168 6.755 1.00 0.00 H new ATOM 538 N CYS A 39 2.554 5.874 1.805 1.00 0.00 N ATOM 539 CA CYS A 39 2.465 4.421 1.475 1.00 0.00 C ATOM 540 C CYS A 39 3.252 3.625 2.518 1.00 0.00 C ATOM 541 O CYS A 39 3.874 4.187 3.398 1.00 0.00 O ATOM 542 CB CYS A 39 3.071 4.164 0.095 1.00 0.00 C ATOM 543 SG CYS A 39 1.969 4.786 -1.192 1.00 0.00 S ATOM 0 H CYS A 39 3.356 6.136 2.378 1.00 0.00 H new ATOM 0 HA CYS A 39 1.419 4.114 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.043 4.652 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.239 3.096 -0.044 1.00 0.00 H new ATOM 548 N SER A 40 3.239 2.323 2.427 1.00 0.00 N ATOM 549 CA SER A 40 3.997 1.501 3.413 1.00 0.00 C ATOM 550 C SER A 40 3.517 0.051 3.350 1.00 0.00 C ATOM 551 O SER A 40 2.347 -0.216 3.159 1.00 0.00 O ATOM 552 CB SER A 40 3.766 2.049 4.823 1.00 0.00 C ATOM 553 OG SER A 40 2.555 2.794 4.845 1.00 0.00 O ATOM 0 H SER A 40 2.737 1.794 1.714 1.00 0.00 H new ATOM 0 HA SER A 40 5.060 1.544 3.174 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.716 1.230 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.602 2.682 5.121 1.00 0.00 H new ATOM 0 HG SER A 40 2.759 3.751 4.795 1.00 0.00 H new ATOM 559 N ASP A 41 4.408 -0.889 3.516 1.00 0.00 N ATOM 560 CA ASP A 41 3.995 -2.314 3.470 1.00 0.00 C ATOM 561 C ASP A 41 2.810 -2.515 4.415 1.00 0.00 C ATOM 562 O ASP A 41 1.832 -3.149 4.072 1.00 0.00 O ATOM 563 CB ASP A 41 5.162 -3.198 3.910 1.00 0.00 C ATOM 564 CG ASP A 41 6.475 -2.643 3.351 1.00 0.00 C ATOM 565 OD1 ASP A 41 6.809 -1.518 3.683 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.123 -3.353 2.601 1.00 0.00 O ATOM 0 H ASP A 41 5.402 -0.729 3.681 1.00 0.00 H new ATOM 0 HA ASP A 41 3.706 -2.585 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.208 -3.239 4.998 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.009 -4.218 3.559 1.00 0.00 H new ATOM 571 N ASP A 42 2.885 -1.968 5.597 1.00 0.00 N ATOM 572 CA ASP A 42 1.755 -2.116 6.555 1.00 0.00 C ATOM 573 C ASP A 42 0.497 -1.525 5.921 1.00 0.00 C ATOM 574 O ASP A 42 -0.583 -2.068 6.034 1.00 0.00 O ATOM 575 CB ASP A 42 2.078 -1.368 7.850 1.00 0.00 C ATOM 576 CG ASP A 42 3.500 -1.712 8.296 1.00 0.00 C ATOM 577 OD1 ASP A 42 3.895 -2.853 8.123 1.00 0.00 O ATOM 578 OD2 ASP A 42 4.170 -0.827 8.804 1.00 0.00 O ATOM 0 H ASP A 42 3.678 -1.426 5.940 1.00 0.00 H new ATOM 0 HA ASP A 42 1.597 -3.170 6.784 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.984 -0.293 7.695 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.365 -1.641 8.628 1.00 0.00 H new ATOM 583 N TYR A 43 0.634 -0.419 5.242 1.00 0.00 N ATOM 584 CA TYR A 43 -0.548 0.202 4.586 1.00 0.00 C ATOM 585 C TYR A 43 -1.088 -0.772 3.537 1.00 0.00 C ATOM 586 O TYR A 43 -2.275 -0.844 3.287 1.00 0.00 O ATOM 587 CB TYR A 43 -0.124 1.529 3.928 1.00 0.00 C ATOM 588 CG TYR A 43 -0.977 1.811 2.710 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.723 1.133 1.511 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.026 2.736 2.782 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.517 1.378 0.385 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.820 2.985 1.655 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.566 2.304 0.456 1.00 0.00 C ATOM 594 OH TYR A 43 -3.351 2.540 -0.653 1.00 0.00 O ATOM 0 H TYR A 43 1.514 0.080 5.114 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.328 0.412 5.317 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.221 2.345 4.644 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.926 1.480 3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.087 0.420 1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.223 3.258 3.707 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.321 0.853 -0.539 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.627 3.701 1.710 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.458 3.506 -0.778 1.00 0.00 H new ATOM 604 N ILE A 44 -0.218 -1.518 2.924 1.00 0.00 N ATOM 605 CA ILE A 44 -0.663 -2.489 1.887 1.00 0.00 C ATOM 606 C ILE A 44 -1.595 -3.519 2.536 1.00 0.00 C ATOM 607 O ILE A 44 -2.520 -4.011 1.920 1.00 0.00 O ATOM 608 CB ILE A 44 0.581 -3.167 1.268 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.703 -2.739 -0.194 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.480 -4.700 1.330 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.686 -1.571 -0.305 1.00 0.00 C ATOM 0 H ILE A 44 0.787 -1.499 3.096 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.211 -1.983 1.092 1.00 0.00 H new ATOM 0 HB ILE A 44 1.456 -2.859 1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.047 -3.576 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.273 -2.445 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.372 -5.142 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.397 -5.017 2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.401 -5.029 0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.773 -1.266 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.323 -0.732 0.289 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.663 -1.882 0.065 1.00 0.00 H new ATOM 623 N ARG A 45 -1.354 -3.850 3.774 1.00 0.00 N ATOM 624 CA ARG A 45 -2.220 -4.850 4.458 1.00 0.00 C ATOM 625 C ARG A 45 -3.687 -4.441 4.314 1.00 0.00 C ATOM 626 O ARG A 45 -4.535 -5.252 4.010 1.00 0.00 O ATOM 627 CB ARG A 45 -1.852 -4.916 5.942 1.00 0.00 C ATOM 628 CG ARG A 45 -0.978 -6.144 6.198 1.00 0.00 C ATOM 629 CD ARG A 45 0.282 -6.064 5.336 1.00 0.00 C ATOM 630 NE ARG A 45 0.168 -7.017 4.197 1.00 0.00 N ATOM 631 CZ ARG A 45 1.175 -7.786 3.884 1.00 0.00 C ATOM 632 NH1 ARG A 45 1.385 -8.888 4.551 1.00 0.00 N ATOM 633 NH2 ARG A 45 1.973 -7.451 2.907 1.00 0.00 N ATOM 0 H ARG A 45 -0.595 -3.472 4.341 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.070 -5.829 4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.321 -4.011 6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.756 -4.967 6.549 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.707 -6.197 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.533 -7.053 5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.416 -5.049 4.962 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.161 -6.301 5.935 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.698 -7.069 3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.762 -9.148 5.316 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.172 -9.490 4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.810 -6.588 2.388 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.760 -8.052 2.662 1.00 0.00 H new ATOM 647 N SER A 46 -3.998 -3.195 4.535 1.00 0.00 N ATOM 648 CA SER A 46 -5.416 -2.754 4.415 1.00 0.00 C ATOM 649 C SER A 46 -5.817 -2.669 2.942 1.00 0.00 C ATOM 650 O SER A 46 -6.973 -2.481 2.615 1.00 0.00 O ATOM 651 CB SER A 46 -5.582 -1.382 5.070 1.00 0.00 C ATOM 652 OG SER A 46 -5.264 -1.479 6.452 1.00 0.00 O ATOM 0 H SER A 46 -3.334 -2.464 4.793 1.00 0.00 H new ATOM 0 HA SER A 46 -6.057 -3.479 4.917 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.931 -0.654 4.586 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.605 -1.028 4.945 1.00 0.00 H new ATOM 0 HG SER A 46 -5.368 -0.601 6.874 1.00 0.00 H new ATOM 658 N ALA A 47 -4.881 -2.816 2.046 1.00 0.00 N ATOM 659 CA ALA A 47 -5.227 -2.754 0.599 1.00 0.00 C ATOM 660 C ALA A 47 -5.242 -4.176 0.045 1.00 0.00 C ATOM 661 O ALA A 47 -5.864 -4.463 -0.959 1.00 0.00 O ATOM 662 CB ALA A 47 -4.187 -1.913 -0.143 1.00 0.00 C ATOM 0 H ALA A 47 -3.895 -2.976 2.252 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.206 -2.294 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.443 -1.869 -1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.174 -0.904 0.269 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.202 -2.366 -0.026 1.00 0.00 H new ATOM 668 N CYS A 48 -4.566 -5.068 0.710 1.00 0.00 N ATOM 669 CA CYS A 48 -4.528 -6.479 0.266 1.00 0.00 C ATOM 670 C CYS A 48 -5.246 -7.351 1.301 1.00 0.00 C ATOM 671 O CYS A 48 -6.037 -8.209 0.959 1.00 0.00 O ATOM 672 CB CYS A 48 -3.067 -6.915 0.129 1.00 0.00 C ATOM 673 SG CYS A 48 -2.592 -6.951 -1.617 1.00 0.00 S ATOM 0 H CYS A 48 -4.031 -4.872 1.556 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.028 -6.587 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.421 -6.228 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.930 -7.902 0.572 1.00 0.00 H new ATOM 678 N CYS A 49 -4.983 -7.144 2.564 1.00 0.00 N ATOM 679 CA CYS A 49 -5.660 -7.973 3.606 1.00 0.00 C ATOM 680 C CYS A 49 -6.121 -7.093 4.771 1.00 0.00 C ATOM 681 O CYS A 49 -5.619 -7.208 5.871 1.00 0.00 O ATOM 682 CB CYS A 49 -4.687 -9.034 4.126 1.00 0.00 C ATOM 683 SG CYS A 49 -4.728 -10.480 3.040 1.00 0.00 S ATOM 0 H CYS A 49 -4.333 -6.442 2.918 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.530 -8.455 3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.677 -8.626 4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.956 -9.322 5.142 1.00 0.00 H new ATOM 688 N PRO A 50 -7.079 -6.249 4.491 1.00 0.00 N ATOM 689 CA PRO A 50 -7.655 -5.339 5.493 1.00 0.00 C ATOM 690 C PRO A 50 -8.646 -6.089 6.388 1.00 0.00 C ATOM 691 O PRO A 50 -9.615 -6.611 5.860 1.00 0.00 O ATOM 692 CB PRO A 50 -8.372 -4.283 4.650 1.00 0.00 C ATOM 693 CG PRO A 50 -8.632 -4.922 3.270 1.00 0.00 C ATOM 694 CD PRO A 50 -7.674 -6.122 3.146 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.420 -6.128 7.586 1.00 0.00 O ATOM 0 HA PRO A 50 -6.909 -4.908 6.161 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.308 -3.982 5.120 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.762 -3.385 4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.669 -5.245 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.455 -4.202 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.206 -7.029 2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -6.911 -5.946 2.388 1.00 0.00 H new