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 75:sc= 0.313 USER MOD Single : A 15 MET CE :methyl -150:sc= -1.76 (180deg=-3.63!) USER MOD Single : A 23 ASN : amide:sc= -1.48 K(o=-1.5,f=0.021!) USER MOD Single : A 25 GLN : amide:sc= -0.427 X(o=-0.43,f=-0.12) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0171 USER MOD Single : A 43 TYR OH : rot -123:sc= -4.77! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.779 7.012 -12.054 1.00 0.00 N ATOM 64 CA ALA A 5 -1.784 5.614 -11.587 1.00 0.00 C ATOM 65 C ALA A 5 -1.778 5.626 -10.068 1.00 0.00 C ATOM 66 O ALA A 5 -0.775 5.891 -9.434 1.00 0.00 O ATOM 67 CB ALA A 5 -0.553 4.879 -12.112 1.00 0.00 C ATOM 0 HA ALA A 5 -2.670 5.097 -11.956 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.568 3.847 -11.760 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.559 4.891 -13.202 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.348 5.373 -11.749 1.00 0.00 H new ATOM 73 N CYS A 6 -2.903 5.367 -9.481 1.00 0.00 N ATOM 74 CA CYS A 6 -2.997 5.388 -8.003 1.00 0.00 C ATOM 75 C CYS A 6 -3.840 4.204 -7.538 1.00 0.00 C ATOM 76 O CYS A 6 -3.319 3.226 -7.042 1.00 0.00 O ATOM 77 CB CYS A 6 -3.657 6.697 -7.585 1.00 0.00 C ATOM 78 SG CYS A 6 -2.484 8.056 -7.815 1.00 0.00 S ATOM 0 H CYS A 6 -3.771 5.139 -9.966 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.007 5.314 -7.553 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.554 6.871 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.970 6.644 -6.542 1.00 0.00 H new ATOM 83 N GLY A 7 -5.130 4.252 -7.725 1.00 0.00 N ATOM 84 CA GLY A 7 -5.959 3.095 -7.316 1.00 0.00 C ATOM 85 C GLY A 7 -5.388 1.895 -8.040 1.00 0.00 C ATOM 86 O GLY A 7 -5.273 0.811 -7.502 1.00 0.00 O ATOM 0 H GLY A 7 -5.637 5.034 -8.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.924 2.952 -6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.004 3.250 -7.583 1.00 0.00 H new ATOM 90 N ARG A 8 -4.991 2.106 -9.262 1.00 0.00 N ATOM 91 CA ARG A 8 -4.386 1.012 -10.043 1.00 0.00 C ATOM 92 C ARG A 8 -2.982 0.757 -9.495 1.00 0.00 C ATOM 93 O ARG A 8 -2.519 -0.363 -9.424 1.00 0.00 O ATOM 94 CB ARG A 8 -4.315 1.420 -11.518 1.00 0.00 C ATOM 95 CG ARG A 8 -3.309 0.536 -12.254 1.00 0.00 C ATOM 96 CD ARG A 8 -3.735 -0.926 -12.141 1.00 0.00 C ATOM 97 NE ARG A 8 -4.831 -1.203 -13.113 1.00 0.00 N ATOM 98 CZ ARG A 8 -4.603 -1.950 -14.159 1.00 0.00 C ATOM 99 NH1 ARG A 8 -4.063 -1.429 -15.228 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.915 -3.217 -14.138 1.00 0.00 N ATOM 0 H ARG A 8 -5.063 2.998 -9.751 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.984 0.104 -9.963 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.299 1.327 -11.978 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.022 2.467 -11.601 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.251 0.829 -13.302 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.314 0.669 -11.830 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.885 -1.579 -12.339 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.072 -1.140 -11.127 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.759 -0.809 -12.961 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.820 -0.439 -15.245 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.885 -2.012 -16.045 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.337 -3.624 -13.304 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.736 -3.800 -14.956 1.00 0.00 H new ATOM 114 N LYS A 9 -2.311 1.800 -9.093 1.00 0.00 N ATOM 115 CA LYS A 9 -0.944 1.642 -8.532 1.00 0.00 C ATOM 116 C LYS A 9 -1.030 0.861 -7.223 1.00 0.00 C ATOM 117 O LYS A 9 -0.126 0.134 -6.865 1.00 0.00 O ATOM 118 CB LYS A 9 -0.351 3.031 -8.280 1.00 0.00 C ATOM 119 CG LYS A 9 0.882 2.935 -7.375 1.00 0.00 C ATOM 120 CD LYS A 9 2.131 3.314 -8.173 1.00 0.00 C ATOM 121 CE LYS A 9 2.783 4.546 -7.544 1.00 0.00 C ATOM 122 NZ LYS A 9 3.670 5.206 -8.544 1.00 0.00 N ATOM 0 H LYS A 9 -2.654 2.760 -9.130 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.307 1.099 -9.230 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.077 3.493 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.100 3.673 -7.817 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.770 3.599 -6.518 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.981 1.923 -6.983 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.835 2.482 -8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.865 3.520 -9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.016 5.243 -7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.360 4.256 -6.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.113 6.044 -8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.409 4.540 -8.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.107 5.496 -9.369 1.00 0.00 H new ATOM 136 N LEU A 10 -2.112 0.999 -6.506 1.00 0.00 N ATOM 137 CA LEU A 10 -2.250 0.260 -5.231 1.00 0.00 C ATOM 138 C LEU A 10 -2.366 -1.232 -5.533 1.00 0.00 C ATOM 139 O LEU A 10 -1.776 -2.059 -4.868 1.00 0.00 O ATOM 140 CB LEU A 10 -3.508 0.744 -4.510 1.00 0.00 C ATOM 141 CG LEU A 10 -3.174 1.959 -3.640 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.950 1.654 -2.779 1.00 0.00 C ATOM 143 CD2 LEU A 10 -2.872 3.161 -4.536 1.00 0.00 C ATOM 0 H LEU A 10 -2.904 1.593 -6.753 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.381 0.434 -4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.276 1.006 -5.237 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.914 -0.056 -3.892 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.025 2.185 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.715 2.521 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.160 0.798 -2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.100 1.426 -3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.634 4.026 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.023 2.931 -5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.743 3.384 -5.151 1.00 0.00 H new ATOM 155 N ILE A 11 -3.113 -1.586 -6.539 1.00 0.00 N ATOM 156 CA ILE A 11 -3.250 -3.020 -6.883 1.00 0.00 C ATOM 157 C ILE A 11 -2.055 -3.437 -7.733 1.00 0.00 C ATOM 158 O ILE A 11 -1.682 -4.590 -7.772 1.00 0.00 O ATOM 159 CB ILE A 11 -4.542 -3.232 -7.671 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.524 -4.616 -8.313 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.647 -2.172 -8.767 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.181 -5.665 -7.256 1.00 0.00 C ATOM 0 H ILE A 11 -3.633 -0.942 -7.136 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.283 -3.621 -5.974 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.395 -3.151 -6.998 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.495 -4.835 -8.756 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.792 -4.645 -9.120 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.568 -2.321 -9.331 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.655 -1.180 -8.315 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.793 -2.257 -9.439 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.168 -6.654 -7.715 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.200 -5.448 -6.833 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.930 -5.642 -6.464 1.00 0.00 H new ATOM 174 N SER A 12 -1.451 -2.506 -8.413 1.00 0.00 N ATOM 175 CA SER A 12 -0.280 -2.852 -9.262 1.00 0.00 C ATOM 176 C SER A 12 0.906 -3.230 -8.372 1.00 0.00 C ATOM 177 O SER A 12 1.454 -4.311 -8.473 1.00 0.00 O ATOM 178 CB SER A 12 0.093 -1.648 -10.127 1.00 0.00 C ATOM 179 OG SER A 12 -0.918 -1.442 -11.105 1.00 0.00 O ATOM 0 H SER A 12 -1.717 -1.521 -8.418 1.00 0.00 H new ATOM 0 HA SER A 12 -0.533 -3.697 -9.903 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.201 -0.759 -9.506 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.055 -1.817 -10.611 1.00 0.00 H new ATOM 0 HG SER A 12 -1.706 -1.043 -10.681 1.00 0.00 H new ATOM 185 N LEU A 13 1.314 -2.350 -7.504 1.00 0.00 N ATOM 186 CA LEU A 13 2.465 -2.664 -6.625 1.00 0.00 C ATOM 187 C LEU A 13 2.128 -3.860 -5.731 1.00 0.00 C ATOM 188 O LEU A 13 2.979 -4.675 -5.434 1.00 0.00 O ATOM 189 CB LEU A 13 2.823 -1.423 -5.794 1.00 0.00 C ATOM 190 CG LEU A 13 2.124 -1.443 -4.432 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.714 -0.344 -3.545 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.627 -1.192 -4.621 1.00 0.00 C ATOM 0 H LEU A 13 0.899 -1.428 -7.367 1.00 0.00 H new ATOM 0 HA LEU A 13 3.331 -2.935 -7.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.903 -1.378 -5.650 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.537 -0.523 -6.339 1.00 0.00 H new ATOM 0 HG LEU A 13 2.272 -2.415 -3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.219 -0.355 -2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.781 -0.519 -3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.563 0.626 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.130 -1.206 -3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.478 -0.220 -5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.205 -1.971 -5.256 1.00 0.00 H new ATOM 204 N VAL A 14 0.902 -3.989 -5.297 1.00 0.00 N ATOM 205 CA VAL A 14 0.576 -5.153 -4.431 1.00 0.00 C ATOM 206 C VAL A 14 0.424 -6.401 -5.289 1.00 0.00 C ATOM 207 O VAL A 14 0.733 -7.492 -4.855 1.00 0.00 O ATOM 208 CB VAL A 14 -0.699 -4.922 -3.628 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.527 -3.700 -2.732 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.878 -4.715 -4.566 1.00 0.00 C ATOM 0 H VAL A 14 0.130 -3.354 -5.500 1.00 0.00 H new ATOM 0 HA VAL A 14 1.395 -5.284 -3.724 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.893 -5.798 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.440 -3.537 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.306 -3.864 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.324 -2.823 -3.347 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.783 -4.551 -3.982 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.692 -3.847 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.005 -5.599 -5.191 1.00 0.00 H new ATOM 220 N MET A 15 -0.025 -6.273 -6.506 1.00 0.00 N ATOM 221 CA MET A 15 -0.151 -7.484 -7.340 1.00 0.00 C ATOM 222 C MET A 15 1.178 -8.229 -7.284 1.00 0.00 C ATOM 223 O MET A 15 1.243 -9.429 -7.466 1.00 0.00 O ATOM 224 CB MET A 15 -0.491 -7.095 -8.779 1.00 0.00 C ATOM 225 CG MET A 15 0.751 -6.550 -9.481 1.00 0.00 C ATOM 226 SD MET A 15 1.290 -7.720 -10.753 1.00 0.00 S ATOM 227 CE MET A 15 3.062 -7.650 -10.393 1.00 0.00 C ATOM 0 H MET A 15 -0.304 -5.397 -6.947 1.00 0.00 H new ATOM 0 HA MET A 15 -0.952 -8.124 -6.970 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.872 -7.962 -9.318 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.281 -6.344 -8.784 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.531 -5.582 -9.932 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.550 -6.390 -8.757 1.00 0.00 H new ATOM 0 HE1 MET A 15 3.627 -7.833 -11.307 1.00 0.00 H new ATOM 0 HE2 MET A 15 3.315 -6.665 -10.001 1.00 0.00 H new ATOM 0 HE3 MET A 15 3.313 -8.410 -9.653 1.00 0.00 H new ATOM 237 N ALA A 16 2.236 -7.520 -7.005 1.00 0.00 N ATOM 238 CA ALA A 16 3.564 -8.178 -6.901 1.00 0.00 C ATOM 239 C ALA A 16 3.811 -8.552 -5.436 1.00 0.00 C ATOM 240 O ALA A 16 4.588 -9.433 -5.131 1.00 0.00 O ATOM 241 CB ALA A 16 4.654 -7.215 -7.377 1.00 0.00 C ATOM 0 H ALA A 16 2.236 -6.513 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 16 3.586 -9.073 -7.523 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.627 -7.700 -7.300 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.468 -6.939 -8.415 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.645 -6.319 -6.756 1.00 0.00 H new ATOM 247 N VAL A 17 3.154 -7.877 -4.526 1.00 0.00 N ATOM 248 CA VAL A 17 3.350 -8.181 -3.081 1.00 0.00 C ATOM 249 C VAL A 17 2.314 -9.217 -2.624 1.00 0.00 C ATOM 250 O VAL A 17 2.607 -10.100 -1.842 1.00 0.00 O ATOM 251 CB VAL A 17 3.207 -6.889 -2.254 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.734 -5.690 -3.050 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.737 -6.641 -1.889 1.00 0.00 C ATOM 0 H VAL A 17 2.490 -7.128 -4.725 1.00 0.00 H new ATOM 0 HA VAL A 17 4.349 -8.589 -2.930 1.00 0.00 H new ATOM 0 HB VAL A 17 3.789 -7.007 -1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.627 -4.783 -2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.786 -5.846 -3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.164 -5.587 -3.973 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.657 -5.724 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.147 -6.544 -2.800 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.362 -7.479 -1.302 1.00 0.00 H new ATOM 263 N CYS A 18 1.104 -9.112 -3.104 1.00 0.00 N ATOM 264 CA CYS A 18 0.048 -10.081 -2.695 1.00 0.00 C ATOM 265 C CYS A 18 -0.104 -11.156 -3.773 1.00 0.00 C ATOM 266 O CYS A 18 -0.606 -12.233 -3.522 1.00 0.00 O ATOM 267 CB CYS A 18 -1.282 -9.341 -2.520 1.00 0.00 C ATOM 268 SG CYS A 18 -1.011 -7.825 -1.568 1.00 0.00 S ATOM 0 H CYS A 18 0.801 -8.395 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 18 0.330 -10.550 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.707 -9.100 -3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.001 -9.980 -2.008 1.00 0.00 H new ATOM 273 N GLY A 19 0.320 -10.870 -4.973 1.00 0.00 N ATOM 274 CA GLY A 19 0.194 -11.876 -6.065 1.00 0.00 C ATOM 275 C GLY A 19 -1.280 -12.233 -6.256 1.00 0.00 C ATOM 276 O GLY A 19 -1.617 -13.316 -6.695 1.00 0.00 O ATOM 0 H GLY A 19 0.748 -9.985 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.606 -11.477 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.768 -12.770 -5.820 1.00 0.00 H new ATOM 280 N ASP A 20 -2.164 -11.331 -5.929 1.00 0.00 N ATOM 281 CA ASP A 20 -3.617 -11.617 -6.089 1.00 0.00 C ATOM 282 C ASP A 20 -4.033 -12.710 -5.104 1.00 0.00 C ATOM 283 O ASP A 20 -4.524 -13.752 -5.490 1.00 0.00 O ATOM 284 CB ASP A 20 -3.890 -12.084 -7.520 1.00 0.00 C ATOM 285 CG ASP A 20 -5.266 -11.586 -7.966 1.00 0.00 C ATOM 286 OD1 ASP A 20 -5.387 -10.402 -8.233 1.00 0.00 O ATOM 287 OD2 ASP A 20 -6.175 -12.397 -8.034 1.00 0.00 O ATOM 0 H ASP A 20 -1.942 -10.407 -5.558 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.191 -10.712 -5.888 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.119 -11.705 -8.191 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.851 -13.172 -7.572 1.00 0.00 H new ATOM 292 N LEU A 21 -3.836 -12.481 -3.835 1.00 0.00 N ATOM 293 CA LEU A 21 -4.215 -13.505 -2.827 1.00 0.00 C ATOM 294 C LEU A 21 -4.970 -12.837 -1.675 1.00 0.00 C ATOM 295 O LEU A 21 -6.053 -13.250 -1.310 1.00 0.00 O ATOM 296 CB LEU A 21 -2.951 -14.172 -2.290 1.00 0.00 C ATOM 297 CG LEU A 21 -3.286 -15.585 -1.821 1.00 0.00 C ATOM 298 CD1 LEU A 21 -4.483 -15.533 -0.871 1.00 0.00 C ATOM 299 CD2 LEU A 21 -3.636 -16.450 -3.034 1.00 0.00 C ATOM 0 H LEU A 21 -3.428 -11.627 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.857 -14.254 -3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.186 -14.206 -3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.542 -13.590 -1.464 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.428 -16.013 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.724 -16.541 -0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.237 -14.912 -0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.342 -15.109 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.876 -17.460 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.496 -16.023 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.785 -16.484 -3.715 1.00 0.00 H new ATOM 311 N CYS A 22 -4.407 -11.812 -1.095 1.00 0.00 N ATOM 312 CA CYS A 22 -5.096 -11.128 0.035 1.00 0.00 C ATOM 313 C CYS A 22 -6.453 -10.600 -0.437 1.00 0.00 C ATOM 314 O CYS A 22 -7.487 -11.135 -0.092 1.00 0.00 O ATOM 315 CB CYS A 22 -4.238 -9.965 0.538 1.00 0.00 C ATOM 316 SG CYS A 22 -3.666 -10.324 2.219 1.00 0.00 S ATOM 0 H CYS A 22 -3.502 -11.420 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.246 -11.839 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.385 -9.815 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.816 -9.041 0.528 1.00 0.00 H new ATOM 321 N ASN A 23 -6.462 -9.553 -1.218 1.00 0.00 N ATOM 322 CA ASN A 23 -7.759 -8.999 -1.699 1.00 0.00 C ATOM 323 C ASN A 23 -7.538 -7.585 -2.249 1.00 0.00 C ATOM 324 O ASN A 23 -7.521 -6.628 -1.501 1.00 0.00 O ATOM 325 CB ASN A 23 -8.744 -8.939 -0.532 1.00 0.00 C ATOM 326 CG ASN A 23 -9.910 -9.893 -0.798 1.00 0.00 C ATOM 327 OD1 ASN A 23 -9.900 -11.022 -0.349 1.00 0.00 O ATOM 328 ND2 ASN A 23 -10.922 -9.486 -1.514 1.00 0.00 N ATOM 0 H ASN A 23 -5.630 -9.060 -1.542 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.160 -9.637 -2.487 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.242 -9.212 0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.114 -7.921 -0.407 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.704 -10.115 -1.696 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.931 -8.538 -1.891 1.00 0.00 H new ATOM 335 N PRO A 24 -7.376 -7.497 -3.545 1.00 0.00 N ATOM 336 CA PRO A 24 -7.156 -6.212 -4.230 1.00 0.00 C ATOM 337 C PRO A 24 -8.475 -5.449 -4.380 1.00 0.00 C ATOM 338 O PRO A 24 -8.955 -5.226 -5.474 1.00 0.00 O ATOM 339 CB PRO A 24 -6.605 -6.625 -5.597 1.00 0.00 C ATOM 340 CG PRO A 24 -7.069 -8.083 -5.832 1.00 0.00 C ATOM 341 CD PRO A 24 -7.399 -8.667 -4.446 1.00 0.00 C ATOM 0 HA PRO A 24 -6.484 -5.547 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.979 -5.967 -6.381 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.517 -6.556 -5.615 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.943 -8.112 -6.483 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.288 -8.664 -6.322 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.374 -9.154 -4.441 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.667 -9.416 -4.145 1.00 0.00 H new ATOM 349 N GLN A 25 -9.065 -5.048 -3.288 1.00 0.00 N ATOM 350 CA GLN A 25 -10.347 -4.304 -3.359 1.00 0.00 C ATOM 351 C GLN A 25 -10.105 -2.918 -3.960 1.00 0.00 C ATOM 352 O GLN A 25 -9.002 -2.407 -3.943 1.00 0.00 O ATOM 353 CB GLN A 25 -10.915 -4.154 -1.947 1.00 0.00 C ATOM 354 CG GLN A 25 -10.583 -5.398 -1.121 1.00 0.00 C ATOM 355 CD GLN A 25 -11.794 -5.785 -0.271 1.00 0.00 C ATOM 356 OE1 GLN A 25 -11.675 -5.989 0.920 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.965 -5.893 -0.837 1.00 0.00 N ATOM 0 H GLN A 25 -8.709 -5.206 -2.345 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.053 -4.849 -3.986 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.498 -3.267 -1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.995 -4.014 -1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.309 -6.222 -1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.723 -5.203 -0.480 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.066 -5.722 -1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.780 -6.149 -0.279 1.00 0.00 H new ATOM 366 N GLU A 26 -11.128 -2.305 -4.493 1.00 0.00 N ATOM 367 CA GLU A 26 -10.958 -0.953 -5.093 1.00 0.00 C ATOM 368 C GLU A 26 -12.066 -0.026 -4.586 1.00 0.00 C ATOM 369 O GLU A 26 -12.985 0.311 -5.307 1.00 0.00 O ATOM 370 CB GLU A 26 -11.039 -1.059 -6.618 1.00 0.00 C ATOM 371 CG GLU A 26 -12.438 -1.528 -7.025 1.00 0.00 C ATOM 372 CD GLU A 26 -12.329 -2.503 -8.199 1.00 0.00 C ATOM 373 OE1 GLU A 26 -11.392 -3.285 -8.209 1.00 0.00 O ATOM 374 OE2 GLU A 26 -13.183 -2.451 -9.067 1.00 0.00 O ATOM 0 H GLU A 26 -12.074 -2.684 -4.538 1.00 0.00 H new ATOM 0 HA GLU A 26 -9.987 -0.548 -4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -10.822 -0.092 -7.072 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -10.288 -1.759 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.930 -2.012 -6.181 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -13.053 -0.672 -7.305 1.00 0.00 H new ATOM 381 N GLY A 27 -11.988 0.387 -3.351 1.00 0.00 N ATOM 382 CA GLY A 27 -13.038 1.290 -2.800 1.00 0.00 C ATOM 383 C GLY A 27 -12.552 2.739 -2.863 1.00 0.00 C ATOM 384 O GLY A 27 -13.025 3.595 -2.143 1.00 0.00 O ATOM 0 H GLY A 27 -11.243 0.139 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.961 1.180 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.264 1.016 -1.769 1.00 0.00 H new ATOM 388 N LYS A 28 -11.609 3.020 -3.720 1.00 0.00 N ATOM 389 CA LYS A 28 -11.091 4.413 -3.829 1.00 0.00 C ATOM 390 C LYS A 28 -10.885 4.992 -2.429 1.00 0.00 C ATOM 391 O LYS A 28 -11.347 6.071 -2.117 1.00 0.00 O ATOM 392 CB LYS A 28 -12.097 5.276 -4.596 1.00 0.00 C ATOM 393 CG LYS A 28 -11.360 6.095 -5.658 1.00 0.00 C ATOM 394 CD LYS A 28 -10.226 6.882 -4.999 1.00 0.00 C ATOM 395 CE LYS A 28 -9.527 7.748 -6.047 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.800 8.859 -5.369 1.00 0.00 N ATOM 0 H LYS A 28 -11.175 2.345 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.140 4.405 -4.362 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.850 4.644 -5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.622 5.940 -3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.960 5.436 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.052 6.778 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.621 7.509 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.511 6.197 -4.543 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.830 7.144 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.258 8.152 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.324 9.448 -6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.476 9.441 -4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.092 8.464 -4.718 1.00 0.00 H new ATOM 410 N ASP A 29 -10.191 4.283 -1.584 1.00 0.00 N ATOM 411 CA ASP A 29 -9.949 4.787 -0.204 1.00 0.00 C ATOM 412 C ASP A 29 -8.473 4.598 0.147 1.00 0.00 C ATOM 413 O ASP A 29 -7.716 5.545 0.224 1.00 0.00 O ATOM 414 CB ASP A 29 -10.812 4.002 0.786 1.00 0.00 C ATOM 415 CG ASP A 29 -12.184 4.667 0.908 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.385 5.687 0.270 1.00 0.00 O ATOM 417 OD2 ASP A 29 -13.012 4.145 1.635 1.00 0.00 O ATOM 0 H ASP A 29 -9.779 3.373 -1.790 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.208 5.844 -0.150 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.925 2.972 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.325 3.967 1.761 1.00 0.00 H new ATOM 422 N ILE A 30 -8.055 3.380 0.349 1.00 0.00 N ATOM 423 CA ILE A 30 -6.633 3.126 0.681 1.00 0.00 C ATOM 424 C ILE A 30 -5.750 3.774 -0.380 1.00 0.00 C ATOM 425 O ILE A 30 -4.707 4.327 -0.092 1.00 0.00 O ATOM 426 CB ILE A 30 -6.389 1.620 0.696 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.150 0.960 -0.460 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.872 1.034 2.024 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.155 0.291 -1.411 1.00 0.00 C ATOM 0 H ILE A 30 -8.643 2.548 0.297 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.396 3.546 1.659 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.322 1.429 0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.852 0.221 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.736 1.706 -0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.697 -0.042 2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.326 1.497 2.846 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.938 1.229 2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.696 -0.178 -2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.471 1.041 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.588 -0.467 -0.870 1.00 0.00 H new ATOM 441 N ALA A 31 -6.169 3.703 -1.606 1.00 0.00 N ATOM 442 CA ALA A 31 -5.373 4.304 -2.712 1.00 0.00 C ATOM 443 C ALA A 31 -5.509 5.828 -2.679 1.00 0.00 C ATOM 444 O ALA A 31 -4.901 6.530 -3.462 1.00 0.00 O ATOM 445 CB ALA A 31 -5.889 3.777 -4.052 1.00 0.00 C ATOM 0 H ALA A 31 -7.036 3.251 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.324 4.034 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.308 4.215 -4.863 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.789 2.692 -4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.938 4.048 -4.170 1.00 0.00 H new ATOM 451 N THR A 32 -6.303 6.347 -1.782 1.00 0.00 N ATOM 452 CA THR A 32 -6.473 7.825 -1.710 1.00 0.00 C ATOM 453 C THR A 32 -5.255 8.444 -1.018 1.00 0.00 C ATOM 454 O THR A 32 -4.993 9.625 -1.134 1.00 0.00 O ATOM 455 CB THR A 32 -7.751 8.155 -0.927 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.181 9.467 -1.262 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.483 8.074 0.577 1.00 0.00 C ATOM 0 H THR A 32 -6.839 5.813 -1.098 1.00 0.00 H new ATOM 0 HA THR A 32 -6.557 8.236 -2.716 1.00 0.00 H new ATOM 0 HB THR A 32 -8.526 7.434 -1.188 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.998 9.680 -0.765 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.397 8.310 1.123 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.156 7.066 0.835 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.705 8.788 0.847 1.00 0.00 H new ATOM 465 N GLU A 33 -4.513 7.652 -0.296 1.00 0.00 N ATOM 466 CA GLU A 33 -3.314 8.187 0.408 1.00 0.00 C ATOM 467 C GLU A 33 -2.045 7.740 -0.323 1.00 0.00 C ATOM 468 O GLU A 33 -1.056 8.446 -0.358 1.00 0.00 O ATOM 469 CB GLU A 33 -3.290 7.656 1.843 1.00 0.00 C ATOM 470 CG GLU A 33 -3.582 6.154 1.836 1.00 0.00 C ATOM 471 CD GLU A 33 -3.032 5.522 3.115 1.00 0.00 C ATOM 472 OE1 GLU A 33 -1.903 5.823 3.464 1.00 0.00 O ATOM 473 OE2 GLU A 33 -3.751 4.747 3.725 1.00 0.00 O ATOM 0 H GLU A 33 -4.685 6.656 -0.163 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.357 9.276 0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.317 7.846 2.296 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.031 8.179 2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.656 5.982 1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.126 5.688 0.962 1.00 0.00 H new ATOM 480 N CYS A 34 -2.062 6.572 -0.905 1.00 0.00 N ATOM 481 CA CYS A 34 -0.862 6.079 -1.627 1.00 0.00 C ATOM 482 C CYS A 34 -0.781 6.743 -3.004 1.00 0.00 C ATOM 483 O CYS A 34 0.240 6.706 -3.663 1.00 0.00 O ATOM 484 CB CYS A 34 -0.974 4.564 -1.791 1.00 0.00 C ATOM 485 SG CYS A 34 -0.394 3.749 -0.281 1.00 0.00 S ATOM 0 H CYS A 34 -2.861 5.937 -0.910 1.00 0.00 H new ATOM 0 HA CYS A 34 0.037 6.324 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.008 4.285 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.382 4.235 -2.645 1.00 0.00 H new ATOM 490 N CYS A 35 -1.848 7.352 -3.439 1.00 0.00 N ATOM 491 CA CYS A 35 -1.836 8.025 -4.770 1.00 0.00 C ATOM 492 C CYS A 35 -0.665 9.007 -4.827 1.00 0.00 C ATOM 493 O CYS A 35 -0.225 9.405 -5.888 1.00 0.00 O ATOM 494 CB CYS A 35 -3.150 8.785 -4.963 1.00 0.00 C ATOM 495 SG CYS A 35 -3.183 9.522 -6.615 1.00 0.00 S ATOM 0 H CYS A 35 -2.730 7.414 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.727 7.281 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.996 8.109 -4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.248 9.562 -4.205 1.00 0.00 H new ATOM 500 N GLY A 36 -0.158 9.402 -3.692 1.00 0.00 N ATOM 501 CA GLY A 36 0.984 10.359 -3.677 1.00 0.00 C ATOM 502 C GLY A 36 1.075 11.027 -2.304 1.00 0.00 C ATOM 503 O GLY A 36 1.110 12.236 -2.193 1.00 0.00 O ATOM 0 H GLY A 36 -0.485 9.103 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.914 9.835 -3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.849 11.114 -4.452 1.00 0.00 H new ATOM 507 N ASN A 37 1.112 10.250 -1.256 1.00 0.00 N ATOM 508 CA ASN A 37 1.201 10.844 0.108 1.00 0.00 C ATOM 509 C ASN A 37 1.838 9.835 1.067 1.00 0.00 C ATOM 510 O ASN A 37 2.975 9.982 1.470 1.00 0.00 O ATOM 511 CB ASN A 37 -0.203 11.199 0.603 1.00 0.00 C ATOM 512 CG ASN A 37 -0.098 12.003 1.900 1.00 0.00 C ATOM 513 OD1 ASN A 37 0.375 13.123 1.898 1.00 0.00 O ATOM 514 ND2 ASN A 37 -0.521 11.476 3.017 1.00 0.00 N ATOM 0 H ASN A 37 1.084 9.231 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 37 1.813 11.745 0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.732 11.778 -0.154 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.781 10.291 0.771 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.455 12.004 3.887 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.918 10.536 3.019 1.00 0.00 H new ATOM 521 N GLN A 38 1.115 8.813 1.436 1.00 0.00 N ATOM 522 CA GLN A 38 1.681 7.800 2.372 1.00 0.00 C ATOM 523 C GLN A 38 1.567 6.407 1.749 1.00 0.00 C ATOM 524 O GLN A 38 0.716 6.153 0.921 1.00 0.00 O ATOM 525 CB GLN A 38 0.906 7.836 3.690 1.00 0.00 C ATOM 526 CG GLN A 38 1.527 8.880 4.619 1.00 0.00 C ATOM 527 CD GLN A 38 2.478 8.190 5.600 1.00 0.00 C ATOM 528 OE1 GLN A 38 3.622 7.937 5.281 1.00 0.00 O ATOM 529 NE2 GLN A 38 2.048 7.872 6.791 1.00 0.00 N ATOM 0 H GLN A 38 0.158 8.636 1.130 1.00 0.00 H new ATOM 0 HA GLN A 38 2.730 8.026 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.140 8.077 3.502 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.927 6.854 4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.067 9.626 4.036 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.745 9.408 5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.087 8.084 7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.673 7.411 7.453 1.00 0.00 H new ATOM 538 N CYS A 39 2.420 5.500 2.143 1.00 0.00 N ATOM 539 CA CYS A 39 2.364 4.123 1.576 1.00 0.00 C ATOM 540 C CYS A 39 3.465 3.271 2.212 1.00 0.00 C ATOM 541 O CYS A 39 4.539 3.754 2.512 1.00 0.00 O ATOM 542 CB CYS A 39 2.580 4.187 0.063 1.00 0.00 C ATOM 543 SG CYS A 39 1.439 3.049 -0.761 1.00 0.00 S ATOM 0 H CYS A 39 3.154 5.654 2.834 1.00 0.00 H new ATOM 0 HA CYS A 39 1.391 3.679 1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.418 5.204 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.610 3.924 -0.179 1.00 0.00 H new ATOM 548 N SER A 40 3.209 2.009 2.420 1.00 0.00 N ATOM 549 CA SER A 40 4.247 1.135 3.039 1.00 0.00 C ATOM 550 C SER A 40 3.770 -0.319 3.033 1.00 0.00 C ATOM 551 O SER A 40 2.610 -0.603 2.812 1.00 0.00 O ATOM 552 CB SER A 40 4.497 1.583 4.479 1.00 0.00 C ATOM 553 OG SER A 40 3.315 2.176 4.999 1.00 0.00 O ATOM 0 H SER A 40 2.330 1.546 2.190 1.00 0.00 H new ATOM 0 HA SER A 40 5.171 1.213 2.466 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.789 0.730 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.320 2.297 4.512 1.00 0.00 H new ATOM 0 HG SER A 40 3.472 2.463 5.923 1.00 0.00 H new ATOM 559 N ASP A 41 4.662 -1.241 3.278 1.00 0.00 N ATOM 560 CA ASP A 41 4.272 -2.675 3.289 1.00 0.00 C ATOM 561 C ASP A 41 3.081 -2.875 4.228 1.00 0.00 C ATOM 562 O ASP A 41 2.205 -3.676 3.970 1.00 0.00 O ATOM 563 CB ASP A 41 5.457 -3.509 3.776 1.00 0.00 C ATOM 564 CG ASP A 41 6.753 -2.969 3.168 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.018 -3.276 2.017 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.460 -2.257 3.863 1.00 0.00 O ATOM 0 H ASP A 41 5.647 -1.059 3.471 1.00 0.00 H new ATOM 0 HA ASP A 41 3.990 -2.989 2.284 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.514 -3.477 4.864 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.319 -4.553 3.494 1.00 0.00 H new ATOM 571 N ASP A 42 3.038 -2.151 5.313 1.00 0.00 N ATOM 572 CA ASP A 42 1.898 -2.302 6.261 1.00 0.00 C ATOM 573 C ASP A 42 0.632 -1.744 5.612 1.00 0.00 C ATOM 574 O ASP A 42 -0.399 -2.385 5.586 1.00 0.00 O ATOM 575 CB ASP A 42 2.195 -1.533 7.550 1.00 0.00 C ATOM 576 CG ASP A 42 0.952 -1.531 8.442 1.00 0.00 C ATOM 577 OD1 ASP A 42 0.346 -2.581 8.582 1.00 0.00 O ATOM 578 OD2 ASP A 42 0.628 -0.481 8.972 1.00 0.00 O ATOM 0 H ASP A 42 3.741 -1.463 5.583 1.00 0.00 H new ATOM 0 HA ASP A 42 1.756 -3.356 6.499 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.032 -1.993 8.076 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.489 -0.510 7.316 1.00 0.00 H new ATOM 583 N TYR A 43 0.704 -0.556 5.081 1.00 0.00 N ATOM 584 CA TYR A 43 -0.493 0.040 4.426 1.00 0.00 C ATOM 585 C TYR A 43 -1.089 -0.982 3.456 1.00 0.00 C ATOM 586 O TYR A 43 -2.289 -1.148 3.364 1.00 0.00 O ATOM 587 CB TYR A 43 -0.070 1.311 3.669 1.00 0.00 C ATOM 588 CG TYR A 43 -1.020 1.581 2.525 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.863 0.898 1.312 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.058 2.508 2.679 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.745 1.144 0.253 1.00 0.00 C ATOM 592 CE2 TYR A 43 -2.940 2.755 1.619 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.783 2.072 0.406 1.00 0.00 C ATOM 594 OH TYR A 43 -3.653 2.313 -0.638 1.00 0.00 O ATOM 0 H TYR A 43 1.540 0.028 5.072 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.243 0.303 5.172 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.059 2.162 4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.945 1.195 3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.063 0.183 1.194 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.179 3.033 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.625 0.618 -0.683 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.740 3.471 1.737 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.645 3.268 -0.856 1.00 0.00 H new ATOM 604 N ILE A 44 -0.251 -1.661 2.735 1.00 0.00 N ATOM 605 CA ILE A 44 -0.740 -2.676 1.761 1.00 0.00 C ATOM 606 C ILE A 44 -1.755 -3.596 2.453 1.00 0.00 C ATOM 607 O ILE A 44 -2.771 -3.950 1.889 1.00 0.00 O ATOM 608 CB ILE A 44 0.471 -3.471 1.231 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.744 -3.058 -0.215 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.218 -4.984 1.277 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.928 -2.090 -0.256 1.00 0.00 C ATOM 0 H ILE A 44 0.763 -1.558 2.776 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.240 -2.197 0.919 1.00 0.00 H new ATOM 0 HB ILE A 44 1.328 -3.249 1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.959 -3.938 -0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.140 -2.585 -0.642 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.093 -5.511 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.030 -5.290 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.648 -5.227 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.122 -1.796 -1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.695 -1.205 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.812 -2.579 0.154 1.00 0.00 H new ATOM 623 N ARG A 45 -1.486 -3.991 3.667 1.00 0.00 N ATOM 624 CA ARG A 45 -2.436 -4.891 4.381 1.00 0.00 C ATOM 625 C ARG A 45 -3.869 -4.392 4.182 1.00 0.00 C ATOM 626 O ARG A 45 -4.743 -5.133 3.776 1.00 0.00 O ATOM 627 CB ARG A 45 -2.105 -4.899 5.876 1.00 0.00 C ATOM 628 CG ARG A 45 -1.097 -6.011 6.172 1.00 0.00 C ATOM 629 CD ARG A 45 0.291 -5.584 5.689 1.00 0.00 C ATOM 630 NE ARG A 45 1.312 -5.972 6.703 1.00 0.00 N ATOM 631 CZ ARG A 45 2.581 -5.848 6.430 1.00 0.00 C ATOM 632 NH1 ARG A 45 3.088 -6.456 5.391 1.00 0.00 N ATOM 633 NH2 ARG A 45 3.345 -5.117 7.194 1.00 0.00 N ATOM 0 H ARG A 45 -0.653 -3.731 4.194 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.345 -5.900 3.980 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.695 -3.934 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.013 -5.053 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.073 -6.220 7.242 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.399 -6.932 5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.516 -6.056 4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.316 -4.506 5.527 1.00 0.00 H new ATOM 0 HE ARG A 45 1.018 -6.334 7.610 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.491 -7.028 4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.081 -6.359 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.950 -4.642 8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.338 -5.020 6.980 1.00 0.00 H new ATOM 647 N SER A 46 -4.120 -3.144 4.469 1.00 0.00 N ATOM 648 CA SER A 46 -5.500 -2.603 4.304 1.00 0.00 C ATOM 649 C SER A 46 -5.803 -2.379 2.821 1.00 0.00 C ATOM 650 O SER A 46 -6.912 -2.048 2.452 1.00 0.00 O ATOM 651 CB SER A 46 -5.619 -1.277 5.054 1.00 0.00 C ATOM 652 OG SER A 46 -6.127 -1.519 6.359 1.00 0.00 O ATOM 0 H SER A 46 -3.430 -2.475 4.811 1.00 0.00 H new ATOM 0 HA SER A 46 -6.215 -3.320 4.709 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.645 -0.792 5.115 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.280 -0.599 4.514 1.00 0.00 H new ATOM 0 HG SER A 46 -6.203 -0.670 6.843 1.00 0.00 H new ATOM 658 N ALA A 47 -4.839 -2.565 1.967 1.00 0.00 N ATOM 659 CA ALA A 47 -5.093 -2.373 0.512 1.00 0.00 C ATOM 660 C ALA A 47 -5.244 -3.746 -0.132 1.00 0.00 C ATOM 661 O ALA A 47 -5.873 -3.907 -1.160 1.00 0.00 O ATOM 662 CB ALA A 47 -3.921 -1.622 -0.124 1.00 0.00 C ATOM 0 H ALA A 47 -3.888 -2.841 2.211 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.001 -1.789 0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.112 -1.484 -1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.810 -0.649 0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.005 -2.198 0.009 1.00 0.00 H new ATOM 668 N CYS A 48 -4.681 -4.741 0.488 1.00 0.00 N ATOM 669 CA CYS A 48 -4.786 -6.125 -0.040 1.00 0.00 C ATOM 670 C CYS A 48 -5.726 -6.930 0.858 1.00 0.00 C ATOM 671 O CYS A 48 -6.473 -7.768 0.396 1.00 0.00 O ATOM 672 CB CYS A 48 -3.398 -6.770 -0.052 1.00 0.00 C ATOM 673 SG CYS A 48 -2.749 -6.803 -1.738 1.00 0.00 S ATOM 0 H CYS A 48 -4.145 -4.652 1.351 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.180 -6.108 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.722 -6.212 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.455 -7.784 0.345 1.00 0.00 H new ATOM 678 N CYS A 49 -5.703 -6.680 2.137 1.00 0.00 N ATOM 679 CA CYS A 49 -6.602 -7.437 3.054 1.00 0.00 C ATOM 680 C CYS A 49 -6.903 -6.597 4.298 1.00 0.00 C ATOM 681 O CYS A 49 -6.432 -6.897 5.378 1.00 0.00 O ATOM 682 CB CYS A 49 -5.946 -8.765 3.470 1.00 0.00 C ATOM 683 SG CYS A 49 -4.144 -8.671 3.281 1.00 0.00 S ATOM 0 H CYS A 49 -5.104 -5.988 2.586 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.533 -7.653 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.197 -8.993 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.339 -9.578 2.860 1.00 0.00 H new ATOM 688 N PRO A 50 -7.695 -5.573 4.105 1.00 0.00 N ATOM 689 CA PRO A 50 -8.106 -4.665 5.190 1.00 0.00 C ATOM 690 C PRO A 50 -9.218 -5.305 6.026 1.00 0.00 C ATOM 691 O PRO A 50 -9.609 -4.704 7.013 1.00 0.00 O ATOM 692 CB PRO A 50 -8.624 -3.430 4.448 1.00 0.00 C ATOM 693 CG PRO A 50 -8.998 -3.899 3.024 1.00 0.00 C ATOM 694 CD PRO A 50 -8.253 -5.223 2.782 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.658 -6.384 5.665 1.00 0.00 O ATOM 0 HA PRO A 50 -7.299 -4.431 5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.490 -3.006 4.957 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.862 -2.651 4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.075 -4.039 2.934 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.711 -3.153 2.283 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.927 -5.998 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.467 -5.107 2.036 1.00 0.00 H new