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 -170:sc= -0.321 USER MOD Single : A 15 MET CE :methyl 143:sc= -0.431 (180deg=-2.15!) USER MOD Single : A 23 ASN : amide:sc= -0.737 K(o=-0.74,f=-0.0012) 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= -0.0108 K(o=-0.011,f=-0.73) USER MOD Single : A 38 GLN : amide:sc= -0.197 K(o=-0.2,f=-5.3!) USER MOD Single : A 40 SER OG : rot 126:sc= -0.793 USER MOD Single : A 43 TYR OH : rot -129:sc= -3.47! USER MOD Single : A 46 SER OG : rot 180:sc= 0.0645 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 0.088 5.670 -11.850 1.00 0.00 N ATOM 64 CA ALA A 5 0.129 4.705 -10.726 1.00 0.00 C ATOM 65 C ALA A 5 -0.603 5.309 -9.569 1.00 0.00 C ATOM 66 O ALA A 5 -0.041 5.760 -8.590 1.00 0.00 O ATOM 67 CB ALA A 5 1.574 4.375 -10.349 1.00 0.00 C ATOM 0 HA ALA A 5 -0.348 3.769 -11.017 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.581 3.665 -9.522 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.083 3.937 -11.208 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.089 5.287 -10.048 1.00 0.00 H new ATOM 73 N CYS A 6 -1.877 5.292 -9.698 1.00 0.00 N ATOM 74 CA CYS A 6 -2.749 5.825 -8.655 1.00 0.00 C ATOM 75 C CYS A 6 -3.972 4.923 -8.571 1.00 0.00 C ATOM 76 O CYS A 6 -4.598 4.622 -9.557 1.00 0.00 O ATOM 77 CB CYS A 6 -3.159 7.239 -9.044 1.00 0.00 C ATOM 78 SG CYS A 6 -1.979 8.418 -8.344 1.00 0.00 S ATOM 0 H CYS A 6 -2.366 4.918 -10.511 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.246 5.856 -7.688 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.187 7.336 -10.129 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.164 7.452 -8.679 1.00 0.00 H new ATOM 83 N GLY A 7 -4.260 4.423 -7.423 1.00 0.00 N ATOM 84 CA GLY A 7 -5.415 3.500 -7.269 1.00 0.00 C ATOM 85 C GLY A 7 -5.002 2.207 -7.906 1.00 0.00 C ATOM 86 O GLY A 7 -4.845 1.192 -7.258 1.00 0.00 O ATOM 0 H GLY A 7 -3.742 4.611 -6.564 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.660 3.355 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.305 3.905 -7.751 1.00 0.00 H new ATOM 90 N ARG A 8 -4.750 2.258 -9.170 1.00 0.00 N ATOM 91 CA ARG A 8 -4.261 1.058 -9.837 1.00 0.00 C ATOM 92 C ARG A 8 -2.865 0.836 -9.281 1.00 0.00 C ATOM 93 O ARG A 8 -2.380 -0.272 -9.182 1.00 0.00 O ATOM 94 CB ARG A 8 -4.279 1.262 -11.363 1.00 0.00 C ATOM 95 CG ARG A 8 -2.909 0.985 -11.979 1.00 0.00 C ATOM 96 CD ARG A 8 -2.672 -0.523 -12.079 1.00 0.00 C ATOM 97 NE ARG A 8 -3.713 -1.137 -12.951 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.618 -2.392 -13.292 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.040 -3.246 -12.490 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.100 -2.797 -14.435 1.00 0.00 N ATOM 0 H ARG A 8 -4.863 3.080 -9.763 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.881 0.180 -9.655 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.021 0.601 -11.811 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.582 2.284 -11.591 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.849 1.437 -12.969 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.129 1.444 -11.371 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.680 -0.719 -12.487 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.703 -0.973 -11.087 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.499 -0.576 -13.281 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.663 -2.931 -11.596 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.966 -4.227 -12.758 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.552 -2.132 -15.063 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.025 -3.779 -14.701 1.00 0.00 H new ATOM 114 N LYS A 9 -2.228 1.901 -8.873 1.00 0.00 N ATOM 115 CA LYS A 9 -0.867 1.750 -8.280 1.00 0.00 C ATOM 116 C LYS A 9 -0.963 0.819 -7.069 1.00 0.00 C ATOM 117 O LYS A 9 -0.182 -0.099 -6.908 1.00 0.00 O ATOM 118 CB LYS A 9 -0.346 3.139 -7.865 1.00 0.00 C ATOM 119 CG LYS A 9 0.310 3.129 -6.473 1.00 0.00 C ATOM 120 CD LYS A 9 1.694 2.487 -6.561 1.00 0.00 C ATOM 121 CE LYS A 9 2.744 3.489 -6.080 1.00 0.00 C ATOM 122 NZ LYS A 9 3.894 2.755 -5.482 1.00 0.00 N ATOM 0 H LYS A 9 -2.584 2.856 -8.923 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.173 1.320 -9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.378 3.487 -8.602 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.172 3.850 -7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.394 4.147 -6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.314 2.577 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.729 1.584 -5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.904 2.186 -7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.085 4.103 -6.914 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.308 4.164 -5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.608 3.436 -5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.562 2.187 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.315 2.128 -6.197 1.00 0.00 H new ATOM 136 N LEU A 10 -1.910 1.066 -6.211 1.00 0.00 N ATOM 137 CA LEU A 10 -2.069 0.231 -5.000 1.00 0.00 C ATOM 138 C LEU A 10 -2.227 -1.236 -5.386 1.00 0.00 C ATOM 139 O LEU A 10 -1.637 -2.112 -4.786 1.00 0.00 O ATOM 140 CB LEU A 10 -3.314 0.697 -4.253 1.00 0.00 C ATOM 141 CG LEU A 10 -2.953 1.869 -3.338 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.786 1.477 -2.433 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.549 3.072 -4.194 1.00 0.00 C ATOM 0 H LEU A 10 -2.588 1.823 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.186 0.331 -4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.084 1.000 -4.962 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.726 -0.123 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.815 2.127 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.532 2.315 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.070 0.619 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.922 1.218 -3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.291 3.910 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.687 2.809 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.381 3.355 -4.839 1.00 0.00 H new ATOM 155 N ILE A 11 -3.019 -1.521 -6.376 1.00 0.00 N ATOM 156 CA ILE A 11 -3.204 -2.932 -6.780 1.00 0.00 C ATOM 157 C ILE A 11 -2.030 -3.358 -7.655 1.00 0.00 C ATOM 158 O ILE A 11 -1.757 -4.529 -7.814 1.00 0.00 O ATOM 159 CB ILE A 11 -4.502 -3.061 -7.567 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.574 -4.444 -8.205 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.532 -1.998 -8.659 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.398 -5.513 -7.126 1.00 0.00 C ATOM 0 H ILE A 11 -3.545 -0.837 -6.921 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.250 -3.569 -5.897 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.352 -2.926 -6.898 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.532 -4.575 -8.708 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.798 -4.547 -8.964 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.459 -2.085 -9.226 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.476 -1.009 -8.205 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.683 -2.139 -9.328 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.449 -6.502 -7.582 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.429 -5.386 -6.643 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.190 -5.414 -6.383 1.00 0.00 H new ATOM 174 N SER A 12 -1.331 -2.416 -8.221 1.00 0.00 N ATOM 175 CA SER A 12 -0.171 -2.770 -9.084 1.00 0.00 C ATOM 176 C SER A 12 0.996 -3.213 -8.201 1.00 0.00 C ATOM 177 O SER A 12 1.513 -4.305 -8.335 1.00 0.00 O ATOM 178 CB SER A 12 0.246 -1.550 -9.906 1.00 0.00 C ATOM 179 OG SER A 12 0.056 -1.826 -11.287 1.00 0.00 O ATOM 0 H SER A 12 -1.512 -1.417 -8.124 1.00 0.00 H new ATOM 0 HA SER A 12 -0.450 -3.581 -9.757 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.343 -0.681 -9.613 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.291 -1.307 -9.712 1.00 0.00 H new ATOM 0 HG SER A 12 0.466 -1.115 -11.822 1.00 0.00 H new ATOM 185 N LEU A 13 1.419 -2.376 -7.299 1.00 0.00 N ATOM 186 CA LEU A 13 2.550 -2.756 -6.423 1.00 0.00 C ATOM 187 C LEU A 13 2.163 -3.977 -5.583 1.00 0.00 C ATOM 188 O LEU A 13 2.969 -4.857 -5.356 1.00 0.00 O ATOM 189 CB LEU A 13 2.931 -1.556 -5.539 1.00 0.00 C ATOM 190 CG LEU A 13 2.225 -1.611 -4.182 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.866 -0.596 -3.235 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.746 -1.270 -4.362 1.00 0.00 C ATOM 0 H LEU A 13 1.030 -1.448 -7.133 1.00 0.00 H new ATOM 0 HA LEU A 13 3.419 -3.027 -7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.010 -1.542 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.669 -0.629 -6.049 1.00 0.00 H new ATOM 0 HG LEU A 13 2.320 -2.613 -3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.365 -0.634 -2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.922 -0.835 -3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.769 0.405 -3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.243 -1.309 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.652 -0.268 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.286 -1.990 -5.039 1.00 0.00 H new ATOM 204 N VAL A 14 0.942 -4.053 -5.122 1.00 0.00 N ATOM 205 CA VAL A 14 0.561 -5.237 -4.305 1.00 0.00 C ATOM 206 C VAL A 14 0.402 -6.453 -5.205 1.00 0.00 C ATOM 207 O VAL A 14 0.683 -7.558 -4.799 1.00 0.00 O ATOM 208 CB VAL A 14 -0.736 -4.994 -3.538 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.558 -3.804 -2.607 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.874 -4.729 -4.508 1.00 0.00 C ATOM 0 H VAL A 14 0.208 -3.361 -5.273 1.00 0.00 H new ATOM 0 HA VAL A 14 1.355 -5.414 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.977 -5.880 -2.950 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.484 -3.629 -2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.248 -4.011 -1.902 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.310 -2.918 -3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.795 -4.557 -3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.643 -3.849 -5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.002 -5.591 -5.163 1.00 0.00 H new ATOM 220 N MET A 15 -0.021 -6.286 -6.429 1.00 0.00 N ATOM 221 CA MET A 15 -0.148 -7.476 -7.293 1.00 0.00 C ATOM 222 C MET A 15 1.166 -8.245 -7.221 1.00 0.00 C ATOM 223 O MET A 15 1.216 -9.444 -7.414 1.00 0.00 O ATOM 224 CB MET A 15 -0.450 -7.055 -8.730 1.00 0.00 C ATOM 225 CG MET A 15 0.816 -6.515 -9.393 1.00 0.00 C ATOM 226 SD MET A 15 1.392 -7.688 -10.645 1.00 0.00 S ATOM 227 CE MET A 15 -0.095 -7.667 -11.678 1.00 0.00 C ATOM 0 H MET A 15 -0.277 -5.395 -6.854 1.00 0.00 H new ATOM 0 HA MET A 15 -0.970 -8.108 -6.956 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.831 -7.906 -9.294 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.229 -6.292 -8.738 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.614 -5.547 -9.852 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.592 -6.357 -8.644 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.190 -7.733 -12.728 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.729 -8.515 -11.420 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.643 -6.740 -11.508 1.00 0.00 H new ATOM 237 N ALA A 16 2.228 -7.559 -6.908 1.00 0.00 N ATOM 238 CA ALA A 16 3.543 -8.240 -6.779 1.00 0.00 C ATOM 239 C ALA A 16 3.704 -8.716 -5.333 1.00 0.00 C ATOM 240 O ALA A 16 4.433 -9.646 -5.050 1.00 0.00 O ATOM 241 CB ALA A 16 4.664 -7.259 -7.125 1.00 0.00 C ATOM 0 H ALA A 16 2.241 -6.554 -6.736 1.00 0.00 H new ATOM 0 HA ALA A 16 3.593 -9.090 -7.460 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.628 -7.759 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.537 -6.908 -8.149 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.628 -6.410 -6.443 1.00 0.00 H new ATOM 247 N VAL A 17 3.025 -8.079 -4.411 1.00 0.00 N ATOM 248 CA VAL A 17 3.133 -8.481 -2.981 1.00 0.00 C ATOM 249 C VAL A 17 2.022 -9.483 -2.634 1.00 0.00 C ATOM 250 O VAL A 17 2.220 -10.406 -1.868 1.00 0.00 O ATOM 251 CB VAL A 17 3.021 -7.236 -2.086 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.690 -6.043 -2.770 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.552 -6.897 -1.818 1.00 0.00 C ATOM 0 H VAL A 17 2.399 -7.295 -4.592 1.00 0.00 H new ATOM 0 HA VAL A 17 4.099 -8.956 -2.812 1.00 0.00 H new ATOM 0 HB VAL A 17 3.518 -7.448 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.607 -5.164 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.742 -6.267 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.198 -5.847 -3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.493 -6.013 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.046 -6.700 -2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.070 -7.737 -1.317 1.00 0.00 H new ATOM 263 N CYS A 18 0.854 -9.301 -3.187 1.00 0.00 N ATOM 264 CA CYS A 18 -0.274 -10.228 -2.893 1.00 0.00 C ATOM 265 C CYS A 18 -0.450 -11.208 -4.054 1.00 0.00 C ATOM 266 O CYS A 18 -0.958 -12.299 -3.886 1.00 0.00 O ATOM 267 CB CYS A 18 -1.558 -9.412 -2.708 1.00 0.00 C ATOM 268 SG CYS A 18 -1.208 -7.981 -1.655 1.00 0.00 S ATOM 0 H CYS A 18 0.632 -8.545 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.061 -10.788 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.936 -9.083 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.334 -10.030 -2.256 1.00 0.00 H new ATOM 273 N GLY A 19 -0.039 -10.828 -5.234 1.00 0.00 N ATOM 274 CA GLY A 19 -0.190 -11.741 -6.402 1.00 0.00 C ATOM 275 C GLY A 19 -1.660 -12.124 -6.542 1.00 0.00 C ATOM 276 O GLY A 19 -1.995 -13.256 -6.830 1.00 0.00 O ATOM 0 H GLY A 19 0.394 -9.927 -5.439 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.160 -11.252 -7.311 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.421 -12.633 -6.265 1.00 0.00 H new ATOM 280 N ASP A 20 -2.542 -11.188 -6.330 1.00 0.00 N ATOM 281 CA ASP A 20 -3.995 -11.493 -6.439 1.00 0.00 C ATOM 282 C ASP A 20 -4.352 -12.571 -5.418 1.00 0.00 C ATOM 283 O ASP A 20 -5.038 -13.528 -5.719 1.00 0.00 O ATOM 284 CB ASP A 20 -4.314 -11.993 -7.849 1.00 0.00 C ATOM 285 CG ASP A 20 -5.304 -11.038 -8.517 1.00 0.00 C ATOM 286 OD1 ASP A 20 -5.948 -10.287 -7.801 1.00 0.00 O ATOM 287 OD2 ASP A 20 -5.402 -11.071 -9.733 1.00 0.00 O ATOM 0 H ASP A 20 -2.319 -10.223 -6.086 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.576 -10.592 -6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.400 -12.057 -8.439 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.735 -12.997 -7.804 1.00 0.00 H new ATOM 292 N LEU A 21 -3.886 -12.421 -4.211 1.00 0.00 N ATOM 293 CA LEU A 21 -4.186 -13.430 -3.163 1.00 0.00 C ATOM 294 C LEU A 21 -4.966 -12.767 -2.026 1.00 0.00 C ATOM 295 O LEU A 21 -6.080 -13.145 -1.723 1.00 0.00 O ATOM 296 CB LEU A 21 -2.873 -13.994 -2.621 1.00 0.00 C ATOM 297 CG LEU A 21 -3.117 -15.373 -2.003 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.289 -15.297 -1.023 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.446 -16.375 -3.112 1.00 0.00 C ATOM 0 H LEU A 21 -3.308 -11.639 -3.905 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.784 -14.236 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.140 -14.070 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.458 -13.319 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.222 -15.695 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.461 -16.280 -0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.057 -14.583 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.186 -14.974 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.620 -17.358 -2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.341 -16.050 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.611 -16.432 -3.811 1.00 0.00 H new ATOM 311 N CYS A 22 -4.392 -11.780 -1.392 1.00 0.00 N ATOM 312 CA CYS A 22 -5.106 -11.100 -0.276 1.00 0.00 C ATOM 313 C CYS A 22 -6.372 -10.425 -0.813 1.00 0.00 C ATOM 314 O CYS A 22 -7.404 -10.444 -0.174 1.00 0.00 O ATOM 315 CB CYS A 22 -4.191 -10.058 0.362 1.00 0.00 C ATOM 316 SG CYS A 22 -3.673 -10.633 2.000 1.00 0.00 S ATOM 0 H CYS A 22 -3.462 -11.417 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.385 -11.837 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.318 -9.889 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.712 -9.104 0.447 1.00 0.00 H new ATOM 321 N ASN A 23 -6.303 -9.844 -1.990 1.00 0.00 N ATOM 322 CA ASN A 23 -7.508 -9.188 -2.586 1.00 0.00 C ATOM 323 C ASN A 23 -7.716 -7.789 -1.996 1.00 0.00 C ATOM 324 O ASN A 23 -8.084 -7.656 -0.847 1.00 0.00 O ATOM 325 CB ASN A 23 -8.733 -10.031 -2.271 1.00 0.00 C ATOM 326 CG ASN A 23 -9.606 -10.163 -3.521 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.632 -11.201 -4.152 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.327 -9.146 -3.906 1.00 0.00 N ATOM 0 H ASN A 23 -5.460 -9.797 -2.563 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.360 -9.101 -3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.427 -11.018 -1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.304 -9.572 -1.464 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.913 -9.222 -4.737 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.305 -8.275 -3.376 1.00 0.00 H new ATOM 335 N PRO A 24 -7.502 -6.783 -2.806 1.00 0.00 N ATOM 336 CA PRO A 24 -7.683 -5.385 -2.384 1.00 0.00 C ATOM 337 C PRO A 24 -9.170 -5.020 -2.379 1.00 0.00 C ATOM 338 O PRO A 24 -9.579 -4.031 -2.952 1.00 0.00 O ATOM 339 CB PRO A 24 -6.930 -4.587 -3.450 1.00 0.00 C ATOM 340 CG PRO A 24 -6.851 -5.497 -4.700 1.00 0.00 C ATOM 341 CD PRO A 24 -7.061 -6.940 -4.207 1.00 0.00 C ATOM 0 HA PRO A 24 -7.317 -5.190 -1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.450 -3.657 -3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.933 -4.318 -3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.613 -5.222 -5.429 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.885 -5.393 -5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.810 -7.460 -4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.141 -7.521 -4.272 1.00 0.00 H new ATOM 349 N GLN A 25 -9.979 -5.814 -1.734 1.00 0.00 N ATOM 350 CA GLN A 25 -11.433 -5.521 -1.686 1.00 0.00 C ATOM 351 C GLN A 25 -11.647 -4.060 -1.289 1.00 0.00 C ATOM 352 O GLN A 25 -10.924 -3.516 -0.480 1.00 0.00 O ATOM 353 CB GLN A 25 -12.091 -6.436 -0.653 1.00 0.00 C ATOM 354 CG GLN A 25 -11.517 -7.849 -0.773 1.00 0.00 C ATOM 355 CD GLN A 25 -12.494 -8.852 -0.158 1.00 0.00 C ATOM 356 OE1 GLN A 25 -12.865 -9.822 -0.789 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.929 -8.658 1.058 1.00 0.00 N ATOM 0 H GLN A 25 -9.691 -6.657 -1.237 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.877 -5.694 -2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.920 -6.048 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -13.170 -6.457 -0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.340 -8.093 -1.821 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.554 -7.906 -0.266 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.617 -7.844 1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.580 -9.321 1.478 1.00 0.00 H new ATOM 366 N GLU A 26 -12.635 -3.421 -1.853 1.00 0.00 N ATOM 367 CA GLU A 26 -12.892 -1.994 -1.508 1.00 0.00 C ATOM 368 C GLU A 26 -11.566 -1.235 -1.470 1.00 0.00 C ATOM 369 O GLU A 26 -11.221 -0.614 -0.485 1.00 0.00 O ATOM 370 CB GLU A 26 -13.567 -1.914 -0.137 1.00 0.00 C ATOM 371 CG GLU A 26 -14.760 -0.957 -0.211 1.00 0.00 C ATOM 372 CD GLU A 26 -14.254 0.481 -0.338 1.00 0.00 C ATOM 373 OE1 GLU A 26 -13.634 0.784 -1.344 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.497 1.256 0.572 1.00 0.00 O ATOM 0 H GLU A 26 -13.275 -3.825 -2.537 1.00 0.00 H new ATOM 0 HA GLU A 26 -13.545 -1.549 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.900 -2.904 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.855 -1.567 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.389 -1.209 -1.065 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -15.377 -1.059 0.681 1.00 0.00 H new ATOM 381 N GLY A 27 -10.816 -1.285 -2.537 1.00 0.00 N ATOM 382 CA GLY A 27 -9.507 -0.571 -2.565 1.00 0.00 C ATOM 383 C GLY A 27 -9.729 0.895 -2.939 1.00 0.00 C ATOM 384 O GLY A 27 -8.792 1.626 -3.197 1.00 0.00 O ATOM 0 H GLY A 27 -11.053 -1.790 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.024 -0.639 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.839 -1.043 -3.285 1.00 0.00 H new ATOM 388 N LYS A 28 -10.958 1.333 -2.971 1.00 0.00 N ATOM 389 CA LYS A 28 -11.229 2.753 -3.329 1.00 0.00 C ATOM 390 C LYS A 28 -11.099 3.624 -2.079 1.00 0.00 C ATOM 391 O LYS A 28 -11.953 4.438 -1.781 1.00 0.00 O ATOM 392 CB LYS A 28 -12.645 2.879 -3.896 1.00 0.00 C ATOM 393 CG LYS A 28 -12.611 3.730 -5.167 1.00 0.00 C ATOM 394 CD LYS A 28 -11.789 4.997 -4.916 1.00 0.00 C ATOM 395 CE LYS A 28 -12.416 6.170 -5.671 1.00 0.00 C ATOM 396 NZ LYS A 28 -11.635 7.410 -5.401 1.00 0.00 N ATOM 0 H LYS A 28 -11.784 0.770 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.510 3.082 -4.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.049 1.891 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.305 3.335 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.176 3.159 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.625 3.996 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.754 5.215 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.761 4.847 -5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.430 5.962 -6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.452 6.305 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.061 8.208 -5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.644 7.611 -4.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.654 7.278 -5.719 1.00 0.00 H new ATOM 410 N ASP A 29 -10.033 3.460 -1.350 1.00 0.00 N ATOM 411 CA ASP A 29 -9.830 4.272 -0.119 1.00 0.00 C ATOM 412 C ASP A 29 -8.337 4.302 0.214 1.00 0.00 C ATOM 413 O ASP A 29 -7.694 5.328 0.135 1.00 0.00 O ATOM 414 CB ASP A 29 -10.600 3.641 1.041 1.00 0.00 C ATOM 415 CG ASP A 29 -11.911 4.397 1.258 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.887 4.048 0.614 1.00 0.00 O ATOM 417 OD2 ASP A 29 -11.919 5.312 2.063 1.00 0.00 O ATOM 0 H ASP A 29 -9.288 2.794 -1.555 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.193 5.287 -0.281 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.805 2.592 0.827 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.997 3.669 1.949 1.00 0.00 H new ATOM 422 N ILE A 30 -7.779 3.178 0.569 1.00 0.00 N ATOM 423 CA ILE A 30 -6.334 3.132 0.886 1.00 0.00 C ATOM 424 C ILE A 30 -5.556 3.758 -0.263 1.00 0.00 C ATOM 425 O ILE A 30 -4.602 4.485 -0.070 1.00 0.00 O ATOM 426 CB ILE A 30 -5.913 1.675 1.053 1.00 0.00 C ATOM 427 CG1 ILE A 30 -6.531 0.824 -0.063 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.388 1.154 2.410 1.00 0.00 C ATOM 429 CD1 ILE A 30 -5.438 0.408 -1.049 1.00 0.00 C ATOM 0 H ILE A 30 -8.269 2.287 0.652 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.131 3.681 1.806 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.826 1.610 0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.009 -0.059 0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.306 1.390 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.086 0.113 2.526 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.943 1.752 3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.474 1.225 2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.875 -0.197 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.980 1.298 -1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.679 -0.173 -0.526 1.00 0.00 H new ATOM 441 N ALA A 31 -5.967 3.469 -1.459 1.00 0.00 N ATOM 442 CA ALA A 31 -5.270 4.023 -2.653 1.00 0.00 C ATOM 443 C ALA A 31 -5.604 5.505 -2.819 1.00 0.00 C ATOM 444 O ALA A 31 -5.084 6.170 -3.693 1.00 0.00 O ATOM 445 CB ALA A 31 -5.726 3.259 -3.897 1.00 0.00 C ATOM 0 H ALA A 31 -6.764 2.867 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.193 3.916 -2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.220 3.659 -4.776 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.480 2.203 -3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.804 3.370 -4.017 1.00 0.00 H new ATOM 451 N THR A 32 -6.462 6.033 -1.993 1.00 0.00 N ATOM 452 CA THR A 32 -6.810 7.474 -2.121 1.00 0.00 C ATOM 453 C THR A 32 -5.663 8.317 -1.562 1.00 0.00 C ATOM 454 O THR A 32 -5.512 9.478 -1.885 1.00 0.00 O ATOM 455 CB THR A 32 -8.104 7.762 -1.347 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.676 8.973 -1.820 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.804 7.888 0.147 1.00 0.00 C ATOM 0 H THR A 32 -6.934 5.533 -1.240 1.00 0.00 H new ATOM 0 HA THR A 32 -6.965 7.726 -3.170 1.00 0.00 H new ATOM 0 HB THR A 32 -8.804 6.940 -1.501 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.503 9.158 -1.328 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.728 8.092 0.688 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.369 6.957 0.511 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.101 8.705 0.309 1.00 0.00 H new ATOM 465 N GLU A 33 -4.856 7.733 -0.722 1.00 0.00 N ATOM 466 CA GLU A 33 -3.717 8.486 -0.130 1.00 0.00 C ATOM 467 C GLU A 33 -2.399 8.031 -0.767 1.00 0.00 C ATOM 468 O GLU A 33 -1.432 8.766 -0.801 1.00 0.00 O ATOM 469 CB GLU A 33 -3.670 8.224 1.376 1.00 0.00 C ATOM 470 CG GLU A 33 -3.762 6.719 1.636 1.00 0.00 C ATOM 471 CD GLU A 33 -3.458 6.433 3.107 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.448 6.921 3.588 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.239 5.731 3.728 1.00 0.00 O ATOM 0 H GLU A 33 -4.937 6.762 -0.419 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.854 9.551 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.746 8.620 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.492 8.740 1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.758 6.356 1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.057 6.186 0.998 1.00 0.00 H new ATOM 480 N CYS A 34 -2.346 6.822 -1.255 1.00 0.00 N ATOM 481 CA CYS A 34 -1.088 6.318 -1.869 1.00 0.00 C ATOM 482 C CYS A 34 -0.973 6.797 -3.319 1.00 0.00 C ATOM 483 O CYS A 34 0.012 6.549 -3.985 1.00 0.00 O ATOM 484 CB CYS A 34 -1.097 4.792 -1.827 1.00 0.00 C ATOM 485 SG CYS A 34 -0.447 4.235 -0.232 1.00 0.00 S ATOM 0 H CYS A 34 -3.123 6.161 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.233 6.701 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.111 4.419 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.492 4.391 -2.640 1.00 0.00 H new ATOM 490 N CYS A 35 -1.962 7.492 -3.810 1.00 0.00 N ATOM 491 CA CYS A 35 -1.892 7.997 -5.213 1.00 0.00 C ATOM 492 C CYS A 35 -0.799 9.067 -5.303 1.00 0.00 C ATOM 493 O CYS A 35 -0.443 9.519 -6.373 1.00 0.00 O ATOM 494 CB CYS A 35 -3.249 8.599 -5.598 1.00 0.00 C ATOM 495 SG CYS A 35 -3.091 9.573 -7.118 1.00 0.00 S ATOM 0 H CYS A 35 -2.814 7.732 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.655 7.181 -5.896 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.981 7.804 -5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.618 9.230 -4.789 1.00 0.00 H new ATOM 500 N GLY A 36 -0.261 9.475 -4.185 1.00 0.00 N ATOM 501 CA GLY A 36 0.809 10.512 -4.206 1.00 0.00 C ATOM 502 C GLY A 36 0.820 11.258 -2.872 1.00 0.00 C ATOM 503 O GLY A 36 0.739 12.470 -2.828 1.00 0.00 O ATOM 0 H GLY A 36 -0.517 9.134 -3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.779 10.046 -4.383 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.637 11.211 -5.025 1.00 0.00 H new ATOM 507 N ASN A 37 0.915 10.546 -1.781 1.00 0.00 N ATOM 508 CA ASN A 37 0.927 11.223 -0.454 1.00 0.00 C ATOM 509 C ASN A 37 1.596 10.320 0.586 1.00 0.00 C ATOM 510 O ASN A 37 2.642 10.640 1.116 1.00 0.00 O ATOM 511 CB ASN A 37 -0.511 11.516 -0.020 1.00 0.00 C ATOM 512 CG ASN A 37 -0.497 12.408 1.223 1.00 0.00 C ATOM 513 OD1 ASN A 37 0.265 13.351 1.299 1.00 0.00 O ATOM 514 ND2 ASN A 37 -1.314 12.147 2.206 1.00 0.00 N ATOM 0 H ASN A 37 0.985 9.529 -1.752 1.00 0.00 H new ATOM 0 HA ASN A 37 1.486 12.156 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.053 12.008 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.035 10.584 0.194 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.313 12.735 3.039 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.953 11.355 2.141 1.00 0.00 H new ATOM 521 N GLN A 38 1.001 9.198 0.891 1.00 0.00 N ATOM 522 CA GLN A 38 1.607 8.287 1.905 1.00 0.00 C ATOM 523 C GLN A 38 1.547 6.839 1.410 1.00 0.00 C ATOM 524 O GLN A 38 0.888 6.532 0.438 1.00 0.00 O ATOM 525 CB GLN A 38 0.830 8.408 3.219 1.00 0.00 C ATOM 526 CG GLN A 38 1.498 9.454 4.113 1.00 0.00 C ATOM 527 CD GLN A 38 2.826 8.906 4.639 1.00 0.00 C ATOM 528 OE1 GLN A 38 3.180 7.776 4.367 1.00 0.00 O ATOM 529 NE2 GLN A 38 3.581 9.663 5.387 1.00 0.00 N ATOM 0 H GLN A 38 0.124 8.873 0.483 1.00 0.00 H new ATOM 0 HA GLN A 38 2.649 8.567 2.063 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.203 8.692 3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.802 7.444 3.727 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.669 10.372 3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.842 9.708 4.946 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.284 10.612 5.616 1.00 0.00 H new ATOM 0 HE22 GLN A 38 4.468 9.306 5.743 1.00 0.00 H new ATOM 538 N CYS A 39 2.233 5.947 2.075 1.00 0.00 N ATOM 539 CA CYS A 39 2.221 4.517 1.648 1.00 0.00 C ATOM 540 C CYS A 39 3.272 3.742 2.449 1.00 0.00 C ATOM 541 O CYS A 39 4.198 4.315 2.988 1.00 0.00 O ATOM 542 CB CYS A 39 2.547 4.429 0.154 1.00 0.00 C ATOM 543 SG CYS A 39 1.327 3.381 -0.678 1.00 0.00 S ATOM 0 H CYS A 39 2.802 6.148 2.897 1.00 0.00 H new ATOM 0 HA CYS A 39 1.235 4.088 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.546 5.426 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.548 4.020 0.014 1.00 0.00 H new ATOM 548 N SER A 40 3.141 2.444 2.535 1.00 0.00 N ATOM 549 CA SER A 40 4.138 1.647 3.306 1.00 0.00 C ATOM 550 C SER A 40 3.840 0.154 3.153 1.00 0.00 C ATOM 551 O SER A 40 2.750 -0.239 2.786 1.00 0.00 O ATOM 552 CB SER A 40 4.064 2.034 4.784 1.00 0.00 C ATOM 553 OG SER A 40 2.769 2.543 5.072 1.00 0.00 O ATOM 0 H SER A 40 2.389 1.904 2.106 1.00 0.00 H new ATOM 0 HA SER A 40 5.137 1.853 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.274 1.167 5.410 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.821 2.784 5.014 1.00 0.00 H new ATOM 0 HG SER A 40 2.379 2.043 5.819 1.00 0.00 H new ATOM 559 N ASP A 41 4.805 -0.684 3.429 1.00 0.00 N ATOM 560 CA ASP A 41 4.587 -2.148 3.300 1.00 0.00 C ATOM 561 C ASP A 41 3.449 -2.582 4.226 1.00 0.00 C ATOM 562 O ASP A 41 2.645 -3.425 3.882 1.00 0.00 O ATOM 563 CB ASP A 41 5.869 -2.884 3.690 1.00 0.00 C ATOM 564 CG ASP A 41 7.087 -2.103 3.189 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.018 -1.580 2.090 1.00 0.00 O ATOM 566 OD2 ASP A 41 8.067 -2.045 3.914 1.00 0.00 O ATOM 0 H ASP A 41 5.738 -0.412 3.739 1.00 0.00 H new ATOM 0 HA ASP A 41 4.324 -2.388 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.919 -2.998 4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.868 -3.887 3.263 1.00 0.00 H new ATOM 571 N ASP A 42 3.373 -2.012 5.397 1.00 0.00 N ATOM 572 CA ASP A 42 2.283 -2.395 6.337 1.00 0.00 C ATOM 573 C ASP A 42 0.966 -1.790 5.850 1.00 0.00 C ATOM 574 O ASP A 42 -0.085 -2.386 5.969 1.00 0.00 O ATOM 575 CB ASP A 42 2.603 -1.867 7.738 1.00 0.00 C ATOM 576 CG ASP A 42 3.082 -0.418 7.642 1.00 0.00 C ATOM 577 OD1 ASP A 42 2.242 0.456 7.516 1.00 0.00 O ATOM 578 OD2 ASP A 42 4.283 -0.208 7.698 1.00 0.00 O ATOM 0 H ASP A 42 4.016 -1.300 5.743 1.00 0.00 H new ATOM 0 HA ASP A 42 2.197 -3.481 6.375 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.718 -1.927 8.371 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.371 -2.485 8.204 1.00 0.00 H new ATOM 583 N TYR A 43 1.019 -0.611 5.297 1.00 0.00 N ATOM 584 CA TYR A 43 -0.224 0.036 4.794 1.00 0.00 C ATOM 585 C TYR A 43 -0.873 -0.872 3.742 1.00 0.00 C ATOM 586 O TYR A 43 -2.068 -0.838 3.527 1.00 0.00 O ATOM 587 CB TYR A 43 0.139 1.407 4.189 1.00 0.00 C ATOM 588 CG TYR A 43 -0.764 1.733 3.020 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.554 1.108 1.783 1.00 0.00 C ATOM 590 CD2 TYR A 43 -1.813 2.650 3.172 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.391 1.397 0.701 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.652 2.940 2.087 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.441 2.313 0.851 1.00 0.00 C ATOM 594 OH TYR A 43 -3.265 2.597 -0.217 1.00 0.00 O ATOM 0 H TYR A 43 1.872 -0.066 5.171 1.00 0.00 H new ATOM 0 HA TYR A 43 -0.934 0.187 5.607 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.049 2.181 4.951 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.179 1.401 3.861 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.255 0.402 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.975 3.133 4.124 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.228 0.914 -0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.461 3.646 2.203 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.319 3.568 -0.339 1.00 0.00 H new ATOM 604 N ILE A 44 -0.089 -1.678 3.085 1.00 0.00 N ATOM 605 CA ILE A 44 -0.651 -2.584 2.043 1.00 0.00 C ATOM 606 C ILE A 44 -1.603 -3.591 2.703 1.00 0.00 C ATOM 607 O ILE A 44 -2.549 -4.054 2.098 1.00 0.00 O ATOM 608 CB ILE A 44 0.514 -3.299 1.321 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.523 -2.875 -0.148 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.376 -4.827 1.399 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.411 -1.640 -0.318 1.00 0.00 C ATOM 0 H ILE A 44 0.919 -1.750 3.224 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.219 -2.016 1.306 1.00 0.00 H new ATOM 0 HB ILE A 44 1.444 -3.016 1.813 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.892 -3.690 -0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.492 -2.655 -0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.213 -5.295 0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.376 -5.139 2.443 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.559 -5.132 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.417 -1.338 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.022 -0.825 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.427 -1.876 -0.002 1.00 0.00 H new ATOM 623 N ARG A 45 -1.355 -3.934 3.936 1.00 0.00 N ATOM 624 CA ARG A 45 -2.241 -4.912 4.628 1.00 0.00 C ATOM 625 C ARG A 45 -3.707 -4.523 4.423 1.00 0.00 C ATOM 626 O ARG A 45 -4.525 -5.332 4.032 1.00 0.00 O ATOM 627 CB ARG A 45 -1.921 -4.917 6.124 1.00 0.00 C ATOM 628 CG ARG A 45 -1.236 -6.232 6.498 1.00 0.00 C ATOM 629 CD ARG A 45 -2.265 -7.193 7.096 1.00 0.00 C ATOM 630 NE ARG A 45 -1.646 -8.537 7.275 1.00 0.00 N ATOM 631 CZ ARG A 45 -1.834 -9.198 8.383 1.00 0.00 C ATOM 632 NH1 ARG A 45 -3.031 -9.291 8.894 1.00 0.00 N ATOM 633 NH2 ARG A 45 -0.824 -9.769 8.982 1.00 0.00 N ATOM 0 H ARG A 45 -0.578 -3.580 4.494 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.072 -5.905 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.274 -4.075 6.370 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.837 -4.795 6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.776 -6.678 5.616 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.437 -6.046 7.215 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.619 -6.813 8.055 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.134 -7.265 6.442 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.076 -8.939 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.821 -8.846 8.427 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.177 -9.808 9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.112 -9.698 8.583 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.971 -10.286 9.849 1.00 0.00 H new ATOM 647 N SER A 46 -4.050 -3.292 4.692 1.00 0.00 N ATOM 648 CA SER A 46 -5.468 -2.861 4.523 1.00 0.00 C ATOM 649 C SER A 46 -5.767 -2.611 3.043 1.00 0.00 C ATOM 650 O SER A 46 -6.885 -2.310 2.673 1.00 0.00 O ATOM 651 CB SER A 46 -5.708 -1.579 5.319 1.00 0.00 C ATOM 652 OG SER A 46 -4.693 -1.441 6.303 1.00 0.00 O ATOM 0 H SER A 46 -3.411 -2.568 5.021 1.00 0.00 H new ATOM 0 HA SER A 46 -6.127 -3.648 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.704 -0.717 4.652 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.689 -1.610 5.793 1.00 0.00 H new ATOM 0 HG SER A 46 -4.843 -0.619 6.814 1.00 0.00 H new ATOM 658 N ALA A 47 -4.789 -2.743 2.194 1.00 0.00 N ATOM 659 CA ALA A 47 -5.035 -2.525 0.741 1.00 0.00 C ATOM 660 C ALA A 47 -5.154 -3.887 0.055 1.00 0.00 C ATOM 661 O ALA A 47 -5.614 -3.998 -1.061 1.00 0.00 O ATOM 662 CB ALA A 47 -3.876 -1.730 0.137 1.00 0.00 C ATOM 0 H ALA A 47 -3.831 -2.992 2.441 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.957 -1.961 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.058 -1.572 -0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.796 -0.766 0.639 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.947 -2.285 0.267 1.00 0.00 H new ATOM 668 N CYS A 48 -4.748 -4.922 0.737 1.00 0.00 N ATOM 669 CA CYS A 48 -4.834 -6.297 0.181 1.00 0.00 C ATOM 670 C CYS A 48 -5.659 -7.163 1.133 1.00 0.00 C ATOM 671 O CYS A 48 -6.435 -7.995 0.715 1.00 0.00 O ATOM 672 CB CYS A 48 -3.420 -6.870 0.046 1.00 0.00 C ATOM 673 SG CYS A 48 -2.899 -6.873 -1.685 1.00 0.00 S ATOM 0 H CYS A 48 -4.352 -4.869 1.676 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.310 -6.281 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.724 -6.278 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.394 -7.885 0.441 1.00 0.00 H new ATOM 678 N CYS A 49 -5.500 -6.979 2.414 1.00 0.00 N ATOM 679 CA CYS A 49 -6.285 -7.803 3.377 1.00 0.00 C ATOM 680 C CYS A 49 -6.662 -6.952 4.590 1.00 0.00 C ATOM 681 O CYS A 49 -6.204 -7.199 5.689 1.00 0.00 O ATOM 682 CB CYS A 49 -5.474 -9.029 3.840 1.00 0.00 C ATOM 683 SG CYS A 49 -3.786 -8.989 3.169 1.00 0.00 S ATOM 0 H CYS A 49 -4.866 -6.299 2.834 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.187 -8.154 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.435 -9.053 4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.975 -9.942 3.519 1.00 0.00 H new ATOM 688 N PRO A 50 -7.499 -5.976 4.350 1.00 0.00 N ATOM 689 CA PRO A 50 -7.981 -5.063 5.397 1.00 0.00 C ATOM 690 C PRO A 50 -9.087 -5.731 6.219 1.00 0.00 C ATOM 691 O PRO A 50 -9.226 -5.385 7.382 1.00 0.00 O ATOM 692 CB PRO A 50 -8.529 -3.872 4.607 1.00 0.00 C ATOM 693 CG PRO A 50 -8.834 -4.387 3.183 1.00 0.00 C ATOM 694 CD PRO A 50 -8.040 -5.693 3.005 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.776 -6.577 5.674 1.00 0.00 O ATOM 0 HA PRO A 50 -7.207 -4.776 6.108 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.430 -3.477 5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.803 -3.060 4.578 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.902 -4.563 3.056 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.541 -3.651 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.680 -6.503 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.242 -5.577 2.271 1.00 0.00 H new