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 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.999 K(o=-1,f=-4.1!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.0099 (180deg=-0.203) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.21) USER MOD Single : A 38 GLN : amide:sc=-0.00691 K(o=-0.0069,f=-0.71) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0163 USER MOD Single : A 43 TYR OH : rot -126:sc= -7.18! USER MOD Single : A 46 SER OG : rot 180:sc= 0.0957 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.863 6.526 -12.323 1.00 0.00 N ATOM 64 CA ALA A 5 -2.358 5.273 -11.718 1.00 0.00 C ATOM 65 C ALA A 5 -2.597 5.357 -10.225 1.00 0.00 C ATOM 66 O ALA A 5 -1.770 5.822 -9.466 1.00 0.00 O ATOM 67 CB ALA A 5 -0.864 5.110 -12.004 1.00 0.00 C ATOM 0 HA ALA A 5 -2.875 4.412 -12.141 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.506 4.184 -11.553 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.701 5.076 -13.081 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.319 5.954 -11.582 1.00 0.00 H new ATOM 73 N CYS A 6 -3.747 4.938 -9.809 1.00 0.00 N ATOM 74 CA CYS A 6 -4.089 5.018 -8.372 1.00 0.00 C ATOM 75 C CYS A 6 -4.775 3.727 -7.920 1.00 0.00 C ATOM 76 O CYS A 6 -4.138 2.853 -7.368 1.00 0.00 O ATOM 77 CB CYS A 6 -5.019 6.210 -8.175 1.00 0.00 C ATOM 78 SG CYS A 6 -4.967 6.744 -6.450 1.00 0.00 S ATOM 0 H CYS A 6 -4.472 4.540 -10.406 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.186 5.145 -7.775 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.719 7.029 -8.829 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.038 5.938 -8.451 1.00 0.00 H new ATOM 83 N GLY A 7 -6.052 3.567 -8.170 1.00 0.00 N ATOM 84 CA GLY A 7 -6.721 2.311 -7.753 1.00 0.00 C ATOM 85 C GLY A 7 -5.857 1.182 -8.261 1.00 0.00 C ATOM 86 O GLY A 7 -5.567 0.226 -7.570 1.00 0.00 O ATOM 0 H GLY A 7 -6.649 4.248 -8.640 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.822 2.266 -6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.726 2.249 -8.170 1.00 0.00 H new ATOM 90 N ARG A 8 -5.404 1.322 -9.469 1.00 0.00 N ATOM 91 CA ARG A 8 -4.521 0.298 -10.042 1.00 0.00 C ATOM 92 C ARG A 8 -3.204 0.328 -9.279 1.00 0.00 C ATOM 93 O ARG A 8 -2.770 -0.650 -8.710 1.00 0.00 O ATOM 94 CB ARG A 8 -4.256 0.623 -11.510 1.00 0.00 C ATOM 95 CG ARG A 8 -4.222 -0.665 -12.322 1.00 0.00 C ATOM 96 CD ARG A 8 -3.074 -1.556 -11.840 1.00 0.00 C ATOM 97 NE ARG A 8 -3.423 -2.985 -12.075 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.088 -3.565 -13.195 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.818 -2.843 -14.249 1.00 0.00 N ATOM 100 NH2 ARG A 8 -3.022 -4.866 -13.261 1.00 0.00 N ATOM 0 H ARG A 8 -5.613 2.110 -10.083 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.984 -0.686 -9.968 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.033 1.285 -11.892 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.309 1.153 -11.610 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.170 -1.193 -12.222 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.095 -0.435 -13.380 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.156 -1.303 -12.370 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.888 -1.386 -10.780 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.925 -3.511 -11.359 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.869 -1.826 -14.197 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.556 -3.296 -15.124 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.232 -5.430 -12.437 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.760 -5.320 -14.136 1.00 0.00 H new ATOM 114 N LYS A 9 -2.578 1.465 -9.272 1.00 0.00 N ATOM 115 CA LYS A 9 -1.282 1.622 -8.555 1.00 0.00 C ATOM 116 C LYS A 9 -1.334 0.873 -7.226 1.00 0.00 C ATOM 117 O LYS A 9 -0.358 0.301 -6.784 1.00 0.00 O ATOM 118 CB LYS A 9 -1.050 3.102 -8.269 1.00 0.00 C ATOM 119 CG LYS A 9 -0.016 3.668 -9.244 1.00 0.00 C ATOM 120 CD LYS A 9 1.350 3.043 -8.961 1.00 0.00 C ATOM 121 CE LYS A 9 1.912 3.616 -7.658 1.00 0.00 C ATOM 122 NZ LYS A 9 2.737 2.581 -6.974 1.00 0.00 N ATOM 0 H LYS A 9 -2.912 2.308 -9.739 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.478 1.222 -9.172 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.988 3.650 -8.362 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.705 3.233 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.317 3.460 -10.271 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.040 4.752 -9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.258 1.960 -8.885 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.033 3.247 -9.785 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.517 4.498 -7.868 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.098 3.935 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.119 2.971 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.147 1.752 -6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.522 2.297 -7.594 1.00 0.00 H new ATOM 136 N LEU A 10 -2.461 0.889 -6.576 1.00 0.00 N ATOM 137 CA LEU A 10 -2.573 0.202 -5.271 1.00 0.00 C ATOM 138 C LEU A 10 -2.550 -1.310 -5.486 1.00 0.00 C ATOM 139 O LEU A 10 -1.787 -2.025 -4.863 1.00 0.00 O ATOM 140 CB LEU A 10 -3.887 0.623 -4.616 1.00 0.00 C ATOM 141 CG LEU A 10 -3.689 1.940 -3.858 1.00 0.00 C ATOM 142 CD1 LEU A 10 -2.469 1.826 -2.952 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.473 3.091 -4.850 1.00 0.00 C ATOM 0 H LEU A 10 -3.311 1.352 -6.897 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.737 0.473 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.661 0.742 -5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.228 -0.154 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.578 2.142 -3.260 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.328 2.763 -2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.620 1.016 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.586 1.618 -3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.333 4.023 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.588 2.889 -5.454 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.344 3.180 -5.500 1.00 0.00 H new ATOM 155 N ILE A 11 -3.367 -1.806 -6.367 1.00 0.00 N ATOM 156 CA ILE A 11 -3.376 -3.265 -6.620 1.00 0.00 C ATOM 157 C ILE A 11 -2.182 -3.625 -7.500 1.00 0.00 C ATOM 158 O ILE A 11 -1.823 -4.775 -7.633 1.00 0.00 O ATOM 159 CB ILE A 11 -4.669 -3.642 -7.338 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.583 -5.092 -7.801 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.857 -2.735 -8.554 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.244 -5.990 -6.610 1.00 0.00 C ATOM 0 H ILE A 11 -4.028 -1.263 -6.922 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.313 -3.806 -5.676 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.513 -3.522 -6.658 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.530 -5.400 -8.244 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.822 -5.193 -8.574 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.780 -3.003 -9.068 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.911 -1.696 -8.228 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.014 -2.858 -9.234 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.183 -7.027 -6.942 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.286 -5.687 -6.187 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.021 -5.897 -5.851 1.00 0.00 H new ATOM 174 N SER A 12 -1.567 -2.647 -8.107 1.00 0.00 N ATOM 175 CA SER A 12 -0.400 -2.933 -8.985 1.00 0.00 C ATOM 176 C SER A 12 0.830 -3.231 -8.126 1.00 0.00 C ATOM 177 O SER A 12 1.407 -4.298 -8.196 1.00 0.00 O ATOM 178 CB SER A 12 -0.119 -1.718 -9.870 1.00 0.00 C ATOM 179 OG SER A 12 0.181 -2.156 -11.188 1.00 0.00 O ATOM 0 H SER A 12 -1.823 -1.663 -8.032 1.00 0.00 H new ATOM 0 HA SER A 12 -0.622 -3.798 -9.610 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.984 -1.055 -9.883 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.716 -1.145 -9.466 1.00 0.00 H new ATOM 0 HG SER A 12 0.360 -1.379 -11.758 1.00 0.00 H new ATOM 185 N LEU A 13 1.243 -2.300 -7.315 1.00 0.00 N ATOM 186 CA LEU A 13 2.435 -2.544 -6.471 1.00 0.00 C ATOM 187 C LEU A 13 2.175 -3.740 -5.554 1.00 0.00 C ATOM 188 O LEU A 13 3.071 -4.508 -5.256 1.00 0.00 O ATOM 189 CB LEU A 13 2.754 -1.278 -5.664 1.00 0.00 C ATOM 190 CG LEU A 13 2.077 -1.306 -4.292 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.643 -0.182 -3.421 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.572 -1.104 -4.463 1.00 0.00 C ATOM 0 H LEU A 13 0.806 -1.385 -7.203 1.00 0.00 H new ATOM 0 HA LEU A 13 3.297 -2.777 -7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.833 -1.187 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.423 -0.399 -6.217 1.00 0.00 H new ATOM 0 HG LEU A 13 2.265 -2.268 -3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.161 -0.201 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.717 -0.322 -3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.454 0.779 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.089 -1.124 -3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.386 -0.142 -4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.166 -1.902 -5.085 1.00 0.00 H new ATOM 204 N VAL A 14 0.963 -3.920 -5.100 1.00 0.00 N ATOM 205 CA VAL A 14 0.710 -5.084 -4.214 1.00 0.00 C ATOM 206 C VAL A 14 0.614 -6.354 -5.049 1.00 0.00 C ATOM 207 O VAL A 14 0.973 -7.420 -4.596 1.00 0.00 O ATOM 208 CB VAL A 14 -0.566 -4.909 -3.399 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.472 -3.651 -2.550 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.778 -4.830 -4.315 1.00 0.00 C ATOM 0 H VAL A 14 0.158 -3.326 -5.300 1.00 0.00 H new ATOM 0 HA VAL A 14 1.544 -5.158 -3.516 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.682 -5.773 -2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.388 -3.534 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.378 -3.732 -1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.338 -2.784 -3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.680 -4.705 -3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.670 -3.980 -4.989 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.854 -5.748 -4.898 1.00 0.00 H new ATOM 220 N MET A 15 0.158 -6.272 -6.269 1.00 0.00 N ATOM 221 CA MET A 15 0.089 -7.506 -7.077 1.00 0.00 C ATOM 222 C MET A 15 1.447 -8.189 -7.001 1.00 0.00 C ATOM 223 O MET A 15 1.569 -9.388 -7.151 1.00 0.00 O ATOM 224 CB MET A 15 -0.264 -7.170 -8.526 1.00 0.00 C ATOM 225 CG MET A 15 0.951 -6.574 -9.233 1.00 0.00 C ATOM 226 SD MET A 15 1.567 -7.742 -10.471 1.00 0.00 S ATOM 227 CE MET A 15 0.798 -6.965 -11.912 1.00 0.00 C ATOM 0 H MET A 15 -0.162 -5.419 -6.728 1.00 0.00 H new ATOM 0 HA MET A 15 -0.686 -8.170 -6.693 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.594 -8.069 -9.047 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.094 -6.464 -8.553 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.681 -5.632 -9.710 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.733 -6.351 -8.508 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.050 -7.531 -12.809 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.284 -6.951 -11.784 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.164 -5.943 -12.013 1.00 0.00 H new ATOM 237 N ALA A 16 2.471 -7.427 -6.737 1.00 0.00 N ATOM 238 CA ALA A 16 3.826 -8.020 -6.613 1.00 0.00 C ATOM 239 C ALA A 16 4.069 -8.368 -5.142 1.00 0.00 C ATOM 240 O ALA A 16 4.858 -9.234 -4.819 1.00 0.00 O ATOM 241 CB ALA A 16 4.874 -7.010 -7.082 1.00 0.00 C ATOM 0 H ALA A 16 2.425 -6.417 -6.602 1.00 0.00 H new ATOM 0 HA ALA A 16 3.900 -8.917 -7.228 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.868 -7.448 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.687 -6.749 -8.124 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.815 -6.112 -6.467 1.00 0.00 H new ATOM 247 N VAL A 17 3.397 -7.692 -4.246 1.00 0.00 N ATOM 248 CA VAL A 17 3.587 -7.974 -2.797 1.00 0.00 C ATOM 249 C VAL A 17 2.588 -9.052 -2.344 1.00 0.00 C ATOM 250 O VAL A 17 2.918 -9.929 -1.569 1.00 0.00 O ATOM 251 CB VAL A 17 3.388 -6.681 -1.985 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.869 -5.467 -2.788 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.910 -6.488 -1.635 1.00 0.00 C ATOM 0 H VAL A 17 2.724 -6.956 -4.459 1.00 0.00 H new ATOM 0 HA VAL A 17 4.599 -8.341 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 17 3.970 -6.768 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.722 -4.561 -2.201 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.928 -5.581 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.300 -5.395 -3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.789 -5.569 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.324 -6.423 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.563 -7.334 -1.042 1.00 0.00 H new ATOM 263 N CYS A 18 1.372 -8.994 -2.823 1.00 0.00 N ATOM 264 CA CYS A 18 0.358 -10.013 -2.424 1.00 0.00 C ATOM 265 C CYS A 18 0.184 -11.029 -3.552 1.00 0.00 C ATOM 266 O CYS A 18 0.075 -12.216 -3.322 1.00 0.00 O ATOM 267 CB CYS A 18 -0.991 -9.331 -2.169 1.00 0.00 C ATOM 268 SG CYS A 18 -0.741 -7.768 -1.293 1.00 0.00 S ATOM 0 H CYS A 18 1.038 -8.283 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 18 0.698 -10.513 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.500 -9.149 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.634 -9.987 -1.582 1.00 0.00 H new ATOM 273 N GLY A 19 0.139 -10.567 -4.773 1.00 0.00 N ATOM 274 CA GLY A 19 -0.049 -11.499 -5.918 1.00 0.00 C ATOM 275 C GLY A 19 -1.524 -11.491 -6.319 1.00 0.00 C ATOM 276 O GLY A 19 -2.087 -12.506 -6.679 1.00 0.00 O ATOM 0 H GLY A 19 0.225 -9.582 -5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.573 -11.194 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.262 -12.506 -5.640 1.00 0.00 H new ATOM 280 N ASP A 20 -2.155 -10.347 -6.249 1.00 0.00 N ATOM 281 CA ASP A 20 -3.598 -10.254 -6.613 1.00 0.00 C ATOM 282 C ASP A 20 -4.339 -11.468 -6.061 1.00 0.00 C ATOM 283 O ASP A 20 -4.977 -12.206 -6.786 1.00 0.00 O ATOM 284 CB ASP A 20 -3.752 -10.205 -8.136 1.00 0.00 C ATOM 285 CG ASP A 20 -2.826 -11.235 -8.786 1.00 0.00 C ATOM 286 OD1 ASP A 20 -1.658 -10.926 -8.959 1.00 0.00 O ATOM 287 OD2 ASP A 20 -3.301 -12.314 -9.099 1.00 0.00 O ATOM 0 H ASP A 20 -1.729 -9.469 -5.953 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.018 -9.344 -6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.787 -10.408 -8.412 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.514 -9.206 -8.502 1.00 0.00 H new ATOM 292 N LEU A 21 -4.253 -11.683 -4.779 1.00 0.00 N ATOM 293 CA LEU A 21 -4.939 -12.848 -4.172 1.00 0.00 C ATOM 294 C LEU A 21 -5.513 -12.460 -2.804 1.00 0.00 C ATOM 295 O LEU A 21 -6.582 -12.896 -2.427 1.00 0.00 O ATOM 296 CB LEU A 21 -3.930 -13.979 -3.997 1.00 0.00 C ATOM 297 CG LEU A 21 -4.651 -15.319 -4.095 1.00 0.00 C ATOM 298 CD1 LEU A 21 -5.882 -15.303 -3.190 1.00 0.00 C ATOM 299 CD2 LEU A 21 -5.085 -15.553 -5.544 1.00 0.00 C ATOM 0 H LEU A 21 -3.734 -11.097 -4.125 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.753 -13.171 -4.820 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.156 -13.913 -4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.432 -13.891 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.981 -16.119 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.398 -16.261 -3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.573 -15.132 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.555 -14.505 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.601 -16.510 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.756 -14.753 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.207 -15.563 -6.190 1.00 0.00 H new ATOM 311 N CYS A 22 -4.813 -11.648 -2.055 1.00 0.00 N ATOM 312 CA CYS A 22 -5.334 -11.251 -0.715 1.00 0.00 C ATOM 313 C CYS A 22 -6.768 -10.742 -0.861 1.00 0.00 C ATOM 314 O CYS A 22 -7.711 -11.423 -0.508 1.00 0.00 O ATOM 315 CB CYS A 22 -4.451 -10.156 -0.108 1.00 0.00 C ATOM 316 SG CYS A 22 -3.598 -10.820 1.347 1.00 0.00 S ATOM 0 H CYS A 22 -3.911 -11.246 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.320 -12.117 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.725 -9.808 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.059 -9.296 0.172 1.00 0.00 H new ATOM 321 N ASN A 23 -6.947 -9.555 -1.377 1.00 0.00 N ATOM 322 CA ASN A 23 -8.329 -9.020 -1.537 1.00 0.00 C ATOM 323 C ASN A 23 -8.280 -7.506 -1.765 1.00 0.00 C ATOM 324 O ASN A 23 -8.351 -6.739 -0.826 1.00 0.00 O ATOM 325 CB ASN A 23 -9.133 -9.309 -0.269 1.00 0.00 C ATOM 326 CG ASN A 23 -10.267 -10.282 -0.592 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.335 -10.816 -1.681 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.168 -10.539 0.317 1.00 0.00 N ATOM 0 H ASN A 23 -6.200 -8.936 -1.693 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.801 -9.499 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.484 -9.733 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.540 -8.382 0.135 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.928 -11.188 0.113 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.112 -10.091 1.232 1.00 0.00 H new ATOM 335 N PRO A 24 -8.169 -7.122 -3.011 1.00 0.00 N ATOM 336 CA PRO A 24 -8.119 -5.702 -3.402 1.00 0.00 C ATOM 337 C PRO A 24 -9.531 -5.103 -3.411 1.00 0.00 C ATOM 338 O PRO A 24 -9.915 -4.411 -4.332 1.00 0.00 O ATOM 339 CB PRO A 24 -7.541 -5.742 -4.816 1.00 0.00 C ATOM 340 CG PRO A 24 -7.823 -7.162 -5.365 1.00 0.00 C ATOM 341 CD PRO A 24 -8.079 -8.066 -4.143 1.00 0.00 C ATOM 0 HA PRO A 24 -7.529 -5.089 -2.721 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.004 -4.983 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.471 -5.536 -4.804 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.687 -7.156 -6.030 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.976 -7.527 -5.946 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.998 -8.640 -4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.271 -8.783 -4.001 1.00 0.00 H new ATOM 349 N GLN A 25 -10.305 -5.371 -2.396 1.00 0.00 N ATOM 350 CA GLN A 25 -11.687 -4.832 -2.341 1.00 0.00 C ATOM 351 C GLN A 25 -11.653 -3.370 -1.889 1.00 0.00 C ATOM 352 O GLN A 25 -10.698 -2.918 -1.289 1.00 0.00 O ATOM 353 CB GLN A 25 -12.506 -5.652 -1.344 1.00 0.00 C ATOM 354 CG GLN A 25 -11.976 -7.089 -1.287 1.00 0.00 C ATOM 355 CD GLN A 25 -13.033 -7.997 -0.658 1.00 0.00 C ATOM 356 OE1 GLN A 25 -13.823 -8.604 -1.355 1.00 0.00 O ATOM 357 NE2 GLN A 25 -13.084 -8.116 0.641 1.00 0.00 N ATOM 0 H GLN A 25 -10.034 -5.945 -1.598 1.00 0.00 H new ATOM 0 HA GLN A 25 -12.141 -4.892 -3.330 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.453 -5.196 -0.355 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -13.556 -5.654 -1.638 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.732 -7.438 -2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.056 -7.126 -0.704 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.421 -7.607 1.226 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.786 -8.718 1.071 1.00 0.00 H new ATOM 366 N GLU A 26 -12.692 -2.630 -2.171 1.00 0.00 N ATOM 367 CA GLU A 26 -12.723 -1.199 -1.758 1.00 0.00 C ATOM 368 C GLU A 26 -11.365 -0.557 -2.038 1.00 0.00 C ATOM 369 O GLU A 26 -10.612 -0.252 -1.135 1.00 0.00 O ATOM 370 CB GLU A 26 -13.033 -1.104 -0.263 1.00 0.00 C ATOM 371 CG GLU A 26 -14.342 -0.338 -0.062 1.00 0.00 C ATOM 372 CD GLU A 26 -14.180 0.662 1.084 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.174 0.229 2.224 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.065 1.843 0.802 1.00 0.00 O ATOM 0 H GLU A 26 -13.520 -2.956 -2.670 1.00 0.00 H new ATOM 0 HA GLU A 26 -13.495 -0.676 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.114 -2.102 0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.219 -0.598 0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.614 0.185 -0.979 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.152 -1.033 0.160 1.00 0.00 H new ATOM 381 N GLY A 27 -11.043 -0.355 -3.285 1.00 0.00 N ATOM 382 CA GLY A 27 -9.730 0.263 -3.622 1.00 0.00 C ATOM 383 C GLY A 27 -9.900 1.774 -3.785 1.00 0.00 C ATOM 384 O GLY A 27 -8.964 2.478 -4.109 1.00 0.00 O ATOM 0 H GLY A 27 -11.631 -0.591 -4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.005 0.051 -2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.338 -0.170 -4.542 1.00 0.00 H new ATOM 388 N LYS A 28 -11.085 2.281 -3.571 1.00 0.00 N ATOM 389 CA LYS A 28 -11.296 3.745 -3.724 1.00 0.00 C ATOM 390 C LYS A 28 -11.151 4.440 -2.371 1.00 0.00 C ATOM 391 O LYS A 28 -11.968 5.251 -1.983 1.00 0.00 O ATOM 392 CB LYS A 28 -12.691 4.013 -4.289 1.00 0.00 C ATOM 393 CG LYS A 28 -12.586 4.974 -5.478 1.00 0.00 C ATOM 394 CD LYS A 28 -11.592 6.095 -5.151 1.00 0.00 C ATOM 395 CE LYS A 28 -11.919 7.331 -5.989 1.00 0.00 C ATOM 396 NZ LYS A 28 -13.125 8.005 -5.429 1.00 0.00 N ATOM 0 H LYS A 28 -11.910 1.746 -3.299 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.546 4.138 -4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.153 3.077 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.331 4.441 -3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.260 4.434 -6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.565 5.397 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.640 6.339 -4.090 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.574 5.763 -5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.073 8.018 -5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.098 7.044 -7.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.147 8.996 -5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.981 7.517 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.090 7.973 -4.390 1.00 0.00 H new ATOM 410 N ASP A 29 -10.106 4.135 -1.658 1.00 0.00 N ATOM 411 CA ASP A 29 -9.881 4.777 -0.335 1.00 0.00 C ATOM 412 C ASP A 29 -8.395 4.666 0.001 1.00 0.00 C ATOM 413 O ASP A 29 -7.666 5.636 -0.040 1.00 0.00 O ATOM 414 CB ASP A 29 -10.707 4.064 0.733 1.00 0.00 C ATOM 415 CG ASP A 29 -11.974 4.869 1.024 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.008 6.034 0.663 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.889 4.307 1.604 1.00 0.00 O ATOM 0 H ASP A 29 -9.392 3.463 -1.937 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.183 5.824 -0.367 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.970 3.062 0.394 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.120 3.949 1.644 1.00 0.00 H new ATOM 422 N ILE A 30 -7.935 3.483 0.304 1.00 0.00 N ATOM 423 CA ILE A 30 -6.491 3.305 0.603 1.00 0.00 C ATOM 424 C ILE A 30 -5.699 3.892 -0.558 1.00 0.00 C ATOM 425 O ILE A 30 -4.636 4.452 -0.389 1.00 0.00 O ATOM 426 CB ILE A 30 -6.181 1.813 0.745 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.107 0.995 -0.161 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.379 1.379 2.198 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.304 -0.100 -0.863 1.00 0.00 C ATOM 0 H ILE A 30 -8.498 2.634 0.357 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.224 3.807 1.533 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.146 1.639 0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.909 0.550 0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.577 1.645 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.157 0.316 2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.710 1.949 2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.412 1.562 2.495 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.965 -0.680 -1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.518 0.355 -1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.855 -0.757 -0.118 1.00 0.00 H new ATOM 441 N ALA A 31 -6.234 3.786 -1.737 1.00 0.00 N ATOM 442 CA ALA A 31 -5.546 4.356 -2.925 1.00 0.00 C ATOM 443 C ALA A 31 -5.555 5.882 -2.812 1.00 0.00 C ATOM 444 O ALA A 31 -4.881 6.576 -3.546 1.00 0.00 O ATOM 445 CB ALA A 31 -6.293 3.938 -4.194 1.00 0.00 C ATOM 0 H ALA A 31 -7.124 3.327 -1.932 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.520 3.991 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.790 4.355 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.305 2.851 -4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.317 4.310 -4.153 1.00 0.00 H new ATOM 451 N THR A 32 -6.322 6.408 -1.892 1.00 0.00 N ATOM 452 CA THR A 32 -6.389 7.883 -1.718 1.00 0.00 C ATOM 453 C THR A 32 -5.042 8.393 -1.200 1.00 0.00 C ATOM 454 O THR A 32 -4.752 9.572 -1.247 1.00 0.00 O ATOM 455 CB THR A 32 -7.504 8.225 -0.722 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.893 9.580 -0.899 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.008 8.018 0.710 1.00 0.00 C ATOM 0 H THR A 32 -6.907 5.872 -1.251 1.00 0.00 H new ATOM 0 HA THR A 32 -6.606 8.361 -2.673 1.00 0.00 H new ATOM 0 HB THR A 32 -8.358 7.571 -0.900 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.607 9.801 -0.265 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.806 8.263 1.411 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.713 6.978 0.846 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.151 8.665 0.895 1.00 0.00 H new ATOM 465 N GLU A 33 -4.211 7.510 -0.721 1.00 0.00 N ATOM 466 CA GLU A 33 -2.879 7.940 -0.215 1.00 0.00 C ATOM 467 C GLU A 33 -1.824 7.544 -1.250 1.00 0.00 C ATOM 468 O GLU A 33 -1.187 8.386 -1.853 1.00 0.00 O ATOM 469 CB GLU A 33 -2.579 7.272 1.137 1.00 0.00 C ATOM 470 CG GLU A 33 -3.377 5.973 1.285 1.00 0.00 C ATOM 471 CD GLU A 33 -3.238 5.453 2.716 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.137 5.501 3.240 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.235 5.012 3.264 1.00 0.00 O ATOM 0 H GLU A 33 -4.397 6.509 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.868 9.019 -0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.513 7.061 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.830 7.954 1.949 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.427 6.149 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.013 5.227 0.578 1.00 0.00 H new ATOM 480 N CYS A 34 -1.650 6.270 -1.475 1.00 0.00 N ATOM 481 CA CYS A 34 -0.665 5.806 -2.480 1.00 0.00 C ATOM 482 C CYS A 34 -0.741 6.694 -3.725 1.00 0.00 C ATOM 483 O CYS A 34 0.222 6.864 -4.446 1.00 0.00 O ATOM 484 CB CYS A 34 -1.012 4.378 -2.877 1.00 0.00 C ATOM 485 SG CYS A 34 -0.133 3.232 -1.796 1.00 0.00 S ATOM 0 H CYS A 34 -2.157 5.526 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 34 0.339 5.854 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.087 4.217 -2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.737 4.200 -3.917 1.00 0.00 H new ATOM 490 N CYS A 35 -1.891 7.255 -3.979 1.00 0.00 N ATOM 491 CA CYS A 35 -2.064 8.131 -5.173 1.00 0.00 C ATOM 492 C CYS A 35 -0.920 9.137 -5.214 1.00 0.00 C ATOM 493 O CYS A 35 -0.342 9.408 -6.248 1.00 0.00 O ATOM 494 CB CYS A 35 -3.386 8.891 -5.051 1.00 0.00 C ATOM 495 SG CYS A 35 -4.358 8.663 -6.557 1.00 0.00 S ATOM 0 H CYS A 35 -2.727 7.143 -3.405 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.067 7.526 -6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.945 8.531 -4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.194 9.951 -4.887 1.00 0.00 H new ATOM 500 N GLY A 36 -0.599 9.694 -4.084 1.00 0.00 N ATOM 501 CA GLY A 36 0.503 10.693 -4.023 1.00 0.00 C ATOM 502 C GLY A 36 1.175 10.615 -2.653 1.00 0.00 C ATOM 503 O GLY A 36 2.379 10.491 -2.548 1.00 0.00 O ATOM 0 H GLY A 36 -1.055 9.500 -3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.231 10.498 -4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.111 11.696 -4.193 1.00 0.00 H new ATOM 507 N ASN A 37 0.404 10.673 -1.601 1.00 0.00 N ATOM 508 CA ASN A 37 1.001 10.588 -0.240 1.00 0.00 C ATOM 509 C ASN A 37 1.719 9.248 -0.105 1.00 0.00 C ATOM 510 O ASN A 37 2.528 9.049 0.780 1.00 0.00 O ATOM 511 CB ASN A 37 -0.106 10.685 0.811 1.00 0.00 C ATOM 512 CG ASN A 37 0.496 10.508 2.205 1.00 0.00 C ATOM 513 OD1 ASN A 37 -0.127 9.945 3.083 1.00 0.00 O ATOM 514 ND2 ASN A 37 1.694 10.968 2.448 1.00 0.00 N ATOM 0 H ASN A 37 -0.611 10.775 -1.626 1.00 0.00 H new ATOM 0 HA ASN A 37 1.707 11.405 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.606 11.651 0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.862 9.921 0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.106 10.854 3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.218 11.441 1.711 1.00 0.00 H new ATOM 521 N GLN A 38 1.429 8.327 -0.984 1.00 0.00 N ATOM 522 CA GLN A 38 2.091 6.995 -0.923 1.00 0.00 C ATOM 523 C GLN A 38 1.468 6.153 0.187 1.00 0.00 C ATOM 524 O GLN A 38 0.379 6.423 0.651 1.00 0.00 O ATOM 525 CB GLN A 38 3.570 7.173 -0.626 1.00 0.00 C ATOM 526 CG GLN A 38 4.109 8.382 -1.393 1.00 0.00 C ATOM 527 CD GLN A 38 5.582 8.154 -1.735 1.00 0.00 C ATOM 528 OE1 GLN A 38 6.276 7.440 -1.040 1.00 0.00 O ATOM 529 NE2 GLN A 38 6.092 8.736 -2.786 1.00 0.00 N ATOM 0 H GLN A 38 0.759 8.442 -1.744 1.00 0.00 H new ATOM 0 HA GLN A 38 1.960 6.494 -1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.721 7.312 0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.119 6.275 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.532 8.534 -2.305 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.000 9.285 -0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.509 9.336 -3.370 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.073 8.591 -3.023 1.00 0.00 H new ATOM 538 N CYS A 39 2.159 5.132 0.616 1.00 0.00 N ATOM 539 CA CYS A 39 1.620 4.261 1.696 1.00 0.00 C ATOM 540 C CYS A 39 2.784 3.612 2.455 1.00 0.00 C ATOM 541 O CYS A 39 3.831 4.204 2.627 1.00 0.00 O ATOM 542 CB CYS A 39 0.750 3.173 1.067 1.00 0.00 C ATOM 543 SG CYS A 39 -0.536 3.926 0.054 1.00 0.00 S ATOM 0 H CYS A 39 3.077 4.864 0.263 1.00 0.00 H new ATOM 0 HA CYS A 39 1.024 4.855 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.365 2.511 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.298 2.560 1.847 1.00 0.00 H new ATOM 548 N SER A 40 2.612 2.397 2.908 1.00 0.00 N ATOM 549 CA SER A 40 3.709 1.712 3.651 1.00 0.00 C ATOM 550 C SER A 40 3.553 0.196 3.494 1.00 0.00 C ATOM 551 O SER A 40 2.483 -0.299 3.205 1.00 0.00 O ATOM 552 CB SER A 40 3.633 2.083 5.132 1.00 0.00 C ATOM 553 OG SER A 40 2.292 2.418 5.465 1.00 0.00 O ATOM 0 H SER A 40 1.758 1.850 2.795 1.00 0.00 H new ATOM 0 HA SER A 40 4.673 2.025 3.251 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.975 1.249 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.293 2.925 5.342 1.00 0.00 H new ATOM 0 HG SER A 40 2.240 2.655 6.415 1.00 0.00 H new ATOM 559 N ASP A 41 4.613 -0.546 3.677 1.00 0.00 N ATOM 560 CA ASP A 41 4.524 -2.020 3.534 1.00 0.00 C ATOM 561 C ASP A 41 3.375 -2.555 4.392 1.00 0.00 C ATOM 562 O ASP A 41 2.661 -3.455 3.999 1.00 0.00 O ATOM 563 CB ASP A 41 5.840 -2.648 3.990 1.00 0.00 C ATOM 564 CG ASP A 41 7.016 -1.811 3.482 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.073 -1.570 2.287 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.839 -1.427 4.296 1.00 0.00 O ATOM 0 H ASP A 41 5.537 -0.189 3.920 1.00 0.00 H new ATOM 0 HA ASP A 41 4.338 -2.274 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.867 -2.708 5.078 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.917 -3.668 3.612 1.00 0.00 H new ATOM 571 N ASP A 42 3.191 -2.009 5.564 1.00 0.00 N ATOM 572 CA ASP A 42 2.086 -2.490 6.443 1.00 0.00 C ATOM 573 C ASP A 42 0.742 -2.060 5.855 1.00 0.00 C ATOM 574 O ASP A 42 -0.180 -2.844 5.751 1.00 0.00 O ATOM 575 CB ASP A 42 2.247 -1.888 7.840 1.00 0.00 C ATOM 576 CG ASP A 42 2.813 -2.945 8.791 1.00 0.00 C ATOM 577 OD1 ASP A 42 3.460 -3.861 8.310 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.588 -2.821 9.984 1.00 0.00 O ATOM 0 H ASP A 42 3.756 -1.253 5.950 1.00 0.00 H new ATOM 0 HA ASP A 42 2.122 -3.577 6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.912 -1.025 7.801 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.284 -1.532 8.207 1.00 0.00 H new ATOM 583 N TYR A 43 0.624 -0.820 5.468 1.00 0.00 N ATOM 584 CA TYR A 43 -0.661 -0.342 4.886 1.00 0.00 C ATOM 585 C TYR A 43 -1.156 -1.363 3.856 1.00 0.00 C ATOM 586 O TYR A 43 -2.334 -1.640 3.755 1.00 0.00 O ATOM 587 CB TYR A 43 -0.433 1.038 4.233 1.00 0.00 C ATOM 588 CG TYR A 43 -1.228 1.171 2.952 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.794 0.510 1.795 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.395 1.946 2.921 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.525 0.625 0.608 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.127 2.059 1.732 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.691 1.397 0.575 1.00 0.00 C ATOM 594 OH TYR A 43 -3.411 1.505 -0.594 1.00 0.00 O ATOM 0 H TYR A 43 1.361 -0.118 5.530 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.419 -0.239 5.663 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.723 1.826 4.928 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.628 1.174 4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.105 -0.088 1.820 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.730 2.455 3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.189 0.117 -0.284 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -4.027 2.656 1.706 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.539 2.452 -0.813 1.00 0.00 H new ATOM 604 N ILE A 44 -0.262 -1.917 3.093 1.00 0.00 N ATOM 605 CA ILE A 44 -0.672 -2.916 2.067 1.00 0.00 C ATOM 606 C ILE A 44 -1.594 -3.952 2.717 1.00 0.00 C ATOM 607 O ILE A 44 -2.587 -4.359 2.146 1.00 0.00 O ATOM 608 CB ILE A 44 0.590 -3.580 1.474 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.767 -3.100 0.034 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.477 -5.111 1.475 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.920 -2.098 -0.035 1.00 0.00 C ATOM 0 H ILE A 44 0.738 -1.722 3.133 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.217 -2.432 1.257 1.00 0.00 H new ATOM 0 HB ILE A 44 1.445 -3.301 2.089 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.969 -3.948 -0.620 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.153 -2.636 -0.321 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.383 -5.543 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.350 -5.466 2.498 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.383 -5.413 0.877 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.045 -1.757 -1.063 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.699 -1.245 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.839 -2.577 0.302 1.00 0.00 H new ATOM 623 N ARG A 45 -1.275 -4.379 3.904 1.00 0.00 N ATOM 624 CA ARG A 45 -2.132 -5.386 4.585 1.00 0.00 C ATOM 625 C ARG A 45 -3.596 -4.945 4.509 1.00 0.00 C ATOM 626 O ARG A 45 -4.452 -5.677 4.050 1.00 0.00 O ATOM 627 CB ARG A 45 -1.709 -5.507 6.051 1.00 0.00 C ATOM 628 CG ARG A 45 -0.552 -6.502 6.170 1.00 0.00 C ATOM 629 CD ARG A 45 0.674 -5.949 5.438 1.00 0.00 C ATOM 630 NE ARG A 45 1.913 -6.534 6.027 1.00 0.00 N ATOM 631 CZ ARG A 45 2.226 -7.781 5.794 1.00 0.00 C ATOM 632 NH1 ARG A 45 1.421 -8.543 5.104 1.00 0.00 N ATOM 633 NH2 ARG A 45 3.349 -8.265 6.247 1.00 0.00 N ATOM 0 H ARG A 45 -0.458 -4.074 4.433 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.019 -6.352 4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.405 -4.533 6.434 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.552 -5.839 6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.314 -6.676 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.840 -7.463 5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.615 -6.189 4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.699 -4.862 5.518 1.00 0.00 H new ATOM 0 HE ARG A 45 2.518 -5.959 6.613 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.544 -8.165 4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.669 -9.516 4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.982 -7.670 6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.595 -9.238 6.066 1.00 0.00 H new ATOM 647 N SER A 46 -3.893 -3.757 4.960 1.00 0.00 N ATOM 648 CA SER A 46 -5.303 -3.276 4.924 1.00 0.00 C ATOM 649 C SER A 46 -5.688 -2.866 3.501 1.00 0.00 C ATOM 650 O SER A 46 -6.790 -2.416 3.255 1.00 0.00 O ATOM 651 CB SER A 46 -5.458 -2.077 5.858 1.00 0.00 C ATOM 652 OG SER A 46 -4.258 -1.899 6.598 1.00 0.00 O ATOM 0 H SER A 46 -3.220 -3.099 5.352 1.00 0.00 H new ATOM 0 HA SER A 46 -5.959 -4.083 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.680 -1.179 5.282 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.297 -2.236 6.536 1.00 0.00 H new ATOM 0 HG SER A 46 -4.354 -1.129 7.197 1.00 0.00 H new ATOM 658 N ALA A 47 -4.804 -3.029 2.559 1.00 0.00 N ATOM 659 CA ALA A 47 -5.141 -2.662 1.157 1.00 0.00 C ATOM 660 C ALA A 47 -5.255 -3.947 0.345 1.00 0.00 C ATOM 661 O ALA A 47 -5.944 -4.014 -0.654 1.00 0.00 O ATOM 662 CB ALA A 47 -4.042 -1.771 0.574 1.00 0.00 C ATOM 0 H ALA A 47 -3.864 -3.400 2.698 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.082 -2.113 1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.295 -1.506 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.954 -0.864 1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.093 -2.308 0.587 1.00 0.00 H new ATOM 668 N CYS A 48 -4.592 -4.973 0.791 1.00 0.00 N ATOM 669 CA CYS A 48 -4.652 -6.280 0.089 1.00 0.00 C ATOM 670 C CYS A 48 -5.653 -7.187 0.799 1.00 0.00 C ATOM 671 O CYS A 48 -6.520 -7.769 0.182 1.00 0.00 O ATOM 672 CB CYS A 48 -3.267 -6.928 0.104 1.00 0.00 C ATOM 673 SG CYS A 48 -2.493 -6.778 -1.515 1.00 0.00 S ATOM 0 H CYS A 48 -4.003 -4.961 1.624 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.968 -6.130 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.642 -6.451 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.352 -7.979 0.378 1.00 0.00 H new ATOM 678 N CYS A 49 -5.543 -7.321 2.090 1.00 0.00 N ATOM 679 CA CYS A 49 -6.493 -8.207 2.819 1.00 0.00 C ATOM 680 C CYS A 49 -6.751 -7.657 4.225 1.00 0.00 C ATOM 681 O CYS A 49 -6.255 -8.188 5.199 1.00 0.00 O ATOM 682 CB CYS A 49 -5.915 -9.629 2.914 1.00 0.00 C ATOM 683 SG CYS A 49 -4.102 -9.574 2.858 1.00 0.00 S ATOM 0 H CYS A 49 -4.842 -6.859 2.669 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.435 -8.240 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.243 -10.102 3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.293 -10.239 2.093 1.00 0.00 H new ATOM 688 N PRO A 50 -7.539 -6.612 4.284 1.00 0.00 N ATOM 689 CA PRO A 50 -7.911 -5.962 5.553 1.00 0.00 C ATOM 690 C PRO A 50 -8.999 -6.771 6.266 1.00 0.00 C ATOM 691 O PRO A 50 -10.108 -6.810 5.760 1.00 0.00 O ATOM 692 CB PRO A 50 -8.446 -4.594 5.116 1.00 0.00 C ATOM 693 CG PRO A 50 -8.855 -4.735 3.632 1.00 0.00 C ATOM 694 CD PRO A 50 -8.130 -5.980 3.087 1.00 0.00 C ATOM 695 OXT PRO A 50 -8.702 -7.337 7.305 1.00 0.00 O ATOM 0 HA PRO A 50 -7.080 -5.883 6.254 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.299 -4.298 5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.685 -3.823 5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.935 -4.844 3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.574 -3.846 3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.822 -6.654 2.582 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.363 -5.708 2.361 1.00 0.00 H new