USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 310 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 ASN : amide:sc= -7.62! C(o=-12!,f=-10!) USER MOD Set 1.2: A 25 GLN : amide:sc= -4.12! C(o=-12!,f=-13!) 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 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= -1.61 K(o=-1.6,f=-3.6!) USER MOD Single : A 38 GLN : amide:sc= -0.0079 K(o=-0.0079,f=-1.6!) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0594 USER MOD Single : A 43 TYR OH : rot -117:sc= -6.13! USER MOD Single : A 46 SER OG : rot -18:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -2.317 7.077 -11.651 1.00 0.00 N ATOM 64 CA ALA A 5 -2.471 5.659 -11.284 1.00 0.00 C ATOM 65 C ALA A 5 -2.612 5.604 -9.770 1.00 0.00 C ATOM 66 O ALA A 5 -1.715 5.973 -9.038 1.00 0.00 O ATOM 67 CB ALA A 5 -1.238 4.878 -11.725 1.00 0.00 C ATOM 0 HA ALA A 5 -3.342 5.219 -11.769 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.355 3.829 -11.452 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.122 4.961 -12.806 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.354 5.285 -11.233 1.00 0.00 H new ATOM 73 N CYS A 6 -3.740 5.186 -9.295 1.00 0.00 N ATOM 74 CA CYS A 6 -3.955 5.150 -7.825 1.00 0.00 C ATOM 75 C CYS A 6 -4.636 3.844 -7.427 1.00 0.00 C ATOM 76 O CYS A 6 -4.015 2.964 -6.865 1.00 0.00 O ATOM 77 CB CYS A 6 -4.849 6.324 -7.433 1.00 0.00 C ATOM 78 SG CYS A 6 -3.900 7.862 -7.520 1.00 0.00 S ATOM 0 H CYS A 6 -4.528 4.866 -9.858 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.994 5.218 -7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.710 6.377 -8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.235 6.179 -6.424 1.00 0.00 H new ATOM 83 N GLY A 7 -5.895 3.684 -7.725 1.00 0.00 N ATOM 84 CA GLY A 7 -6.563 2.415 -7.361 1.00 0.00 C ATOM 85 C GLY A 7 -5.720 1.305 -7.943 1.00 0.00 C ATOM 86 O GLY A 7 -5.412 0.323 -7.296 1.00 0.00 O ATOM 0 H GLY A 7 -6.481 4.371 -8.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.643 2.315 -6.279 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.577 2.382 -7.760 1.00 0.00 H new ATOM 90 N ARG A 8 -5.315 1.478 -9.165 1.00 0.00 N ATOM 91 CA ARG A 8 -4.467 0.461 -9.805 1.00 0.00 C ATOM 92 C ARG A 8 -3.091 0.487 -9.141 1.00 0.00 C ATOM 93 O ARG A 8 -2.534 -0.535 -8.799 1.00 0.00 O ATOM 94 CB ARG A 8 -4.344 0.768 -11.299 1.00 0.00 C ATOM 95 CG ARG A 8 -3.159 0.002 -11.890 1.00 0.00 C ATOM 96 CD ARG A 8 -3.432 -1.502 -11.829 1.00 0.00 C ATOM 97 NE ARG A 8 -4.898 -1.751 -11.935 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.376 -2.417 -12.951 1.00 0.00 C ATOM 99 NH1 ARG A 8 -5.365 -3.721 -12.941 1.00 0.00 N ATOM 100 NH2 ARG A 8 -5.867 -1.777 -13.977 1.00 0.00 N ATOM 0 H ARG A 8 -5.539 2.286 -9.745 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.907 -0.529 -9.689 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.263 0.488 -11.814 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.208 1.839 -11.449 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.994 0.309 -12.923 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.249 0.239 -11.338 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.908 -2.010 -12.639 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.050 -1.913 -10.895 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.528 -1.401 -11.213 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.983 -4.222 -12.139 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.739 -4.240 -13.735 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.877 -0.757 -13.985 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.241 -2.297 -14.771 1.00 0.00 H new ATOM 114 N LYS A 9 -2.548 1.653 -8.946 1.00 0.00 N ATOM 115 CA LYS A 9 -1.214 1.761 -8.293 1.00 0.00 C ATOM 116 C LYS A 9 -1.194 0.910 -7.025 1.00 0.00 C ATOM 117 O LYS A 9 -0.198 0.302 -6.690 1.00 0.00 O ATOM 118 CB LYS A 9 -0.968 3.216 -7.907 1.00 0.00 C ATOM 119 CG LYS A 9 0.080 3.832 -8.834 1.00 0.00 C ATOM 120 CD LYS A 9 1.016 4.729 -8.021 1.00 0.00 C ATOM 121 CE LYS A 9 1.675 3.907 -6.913 1.00 0.00 C ATOM 122 NZ LYS A 9 3.137 3.799 -7.179 1.00 0.00 N ATOM 0 H LYS A 9 -2.972 2.542 -9.212 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.443 1.415 -8.982 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.898 3.780 -7.971 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.630 3.274 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.651 3.046 -9.328 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.408 4.412 -9.617 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.778 5.161 -8.670 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.457 5.559 -7.589 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.504 4.378 -5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.228 2.914 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.587 3.240 -6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.290 3.331 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.557 4.750 -7.202 1.00 0.00 H new ATOM 136 N LEU A 10 -2.282 0.879 -6.307 1.00 0.00 N ATOM 137 CA LEU A 10 -2.319 0.090 -5.054 1.00 0.00 C ATOM 138 C LEU A 10 -2.351 -1.396 -5.384 1.00 0.00 C ATOM 139 O LEU A 10 -1.557 -2.169 -4.888 1.00 0.00 O ATOM 140 CB LEU A 10 -3.569 0.479 -4.269 1.00 0.00 C ATOM 141 CG LEU A 10 -3.289 1.738 -3.442 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.996 1.556 -2.648 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.141 2.942 -4.378 1.00 0.00 C ATOM 0 H LEU A 10 -3.147 1.368 -6.538 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.431 0.295 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.398 0.659 -4.953 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.868 -0.339 -3.614 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.117 1.907 -2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.800 2.453 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.096 0.700 -1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.168 1.384 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.942 3.838 -3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.314 2.768 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.062 3.078 -4.945 1.00 0.00 H new ATOM 155 N ILE A 11 -3.253 -1.807 -6.226 1.00 0.00 N ATOM 156 CA ILE A 11 -3.317 -3.240 -6.588 1.00 0.00 C ATOM 157 C ILE A 11 -2.138 -3.568 -7.497 1.00 0.00 C ATOM 158 O ILE A 11 -1.810 -4.714 -7.716 1.00 0.00 O ATOM 159 CB ILE A 11 -4.619 -3.511 -7.331 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.581 -4.916 -7.923 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.770 -2.491 -8.456 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.255 -5.926 -6.822 1.00 0.00 C ATOM 0 H ILE A 11 -3.947 -1.211 -6.677 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.276 -3.856 -5.690 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.461 -3.430 -6.643 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.542 -5.156 -8.378 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.832 -4.969 -8.713 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.700 -2.677 -8.994 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.789 -1.486 -8.035 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.929 -2.581 -9.144 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.228 -6.930 -7.246 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.284 -5.689 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.020 -5.880 -6.047 1.00 0.00 H new ATOM 174 N SER A 12 -1.500 -2.563 -8.036 1.00 0.00 N ATOM 175 CA SER A 12 -0.345 -2.813 -8.940 1.00 0.00 C ATOM 176 C SER A 12 0.885 -3.186 -8.114 1.00 0.00 C ATOM 177 O SER A 12 1.400 -4.283 -8.205 1.00 0.00 O ATOM 178 CB SER A 12 -0.049 -1.548 -9.748 1.00 0.00 C ATOM 179 OG SER A 12 0.778 -1.879 -10.855 1.00 0.00 O ATOM 0 H SER A 12 -1.731 -1.581 -7.888 1.00 0.00 H new ATOM 0 HA SER A 12 -0.588 -3.632 -9.617 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.979 -1.099 -10.096 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.446 -0.808 -9.119 1.00 0.00 H new ATOM 0 HG SER A 12 0.968 -1.070 -11.375 1.00 0.00 H new ATOM 185 N LEU A 13 1.367 -2.286 -7.306 1.00 0.00 N ATOM 186 CA LEU A 13 2.561 -2.602 -6.493 1.00 0.00 C ATOM 187 C LEU A 13 2.277 -3.824 -5.617 1.00 0.00 C ATOM 188 O LEU A 13 3.151 -4.627 -5.360 1.00 0.00 O ATOM 189 CB LEU A 13 2.934 -1.378 -5.644 1.00 0.00 C ATOM 190 CG LEU A 13 2.275 -1.435 -4.262 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.898 -0.370 -3.357 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.777 -1.169 -4.402 1.00 0.00 C ATOM 0 H LEU A 13 0.984 -1.349 -7.177 1.00 0.00 H new ATOM 0 HA LEU A 13 3.405 -2.841 -7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.017 -1.328 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.625 -0.468 -6.159 1.00 0.00 H new ATOM 0 HG LEU A 13 2.431 -2.421 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.430 -0.409 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.967 -0.557 -3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.741 0.616 -3.794 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.307 -1.209 -3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.622 -0.182 -4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.332 -1.925 -5.048 1.00 0.00 H new ATOM 204 N VAL A 14 1.065 -3.981 -5.157 1.00 0.00 N ATOM 205 CA VAL A 14 0.779 -5.163 -4.306 1.00 0.00 C ATOM 206 C VAL A 14 0.642 -6.406 -5.176 1.00 0.00 C ATOM 207 O VAL A 14 0.977 -7.491 -4.756 1.00 0.00 O ATOM 208 CB VAL A 14 -0.489 -4.977 -3.485 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.374 -3.730 -2.620 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.697 -4.861 -4.402 1.00 0.00 C ATOM 0 H VAL A 14 0.278 -3.355 -5.330 1.00 0.00 H new ATOM 0 HA VAL A 14 1.614 -5.280 -3.615 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.618 -5.846 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.287 -3.606 -2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.476 -3.832 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.230 -2.857 -3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.598 -4.728 -3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.571 -4.003 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.789 -5.768 -4.999 1.00 0.00 H new ATOM 220 N MET A 15 0.176 -6.282 -6.390 1.00 0.00 N ATOM 221 CA MET A 15 0.070 -7.494 -7.227 1.00 0.00 C ATOM 222 C MET A 15 1.413 -8.212 -7.177 1.00 0.00 C ATOM 223 O MET A 15 1.505 -9.409 -7.362 1.00 0.00 O ATOM 224 CB MET A 15 -0.283 -7.113 -8.663 1.00 0.00 C ATOM 225 CG MET A 15 0.934 -6.504 -9.353 1.00 0.00 C ATOM 226 SD MET A 15 1.549 -7.645 -10.616 1.00 0.00 S ATOM 227 CE MET A 15 1.050 -6.673 -12.059 1.00 0.00 C ATOM 0 H MET A 15 -0.128 -5.411 -6.824 1.00 0.00 H new ATOM 0 HA MET A 15 -0.718 -8.148 -6.855 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.619 -7.994 -9.210 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.108 -6.401 -8.667 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.667 -5.550 -9.809 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.716 -6.300 -8.621 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.337 -7.199 -12.969 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.031 -6.532 -12.047 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.543 -5.701 -12.031 1.00 0.00 H new ATOM 237 N ALA A 16 2.456 -7.483 -6.893 1.00 0.00 N ATOM 238 CA ALA A 16 3.797 -8.111 -6.787 1.00 0.00 C ATOM 239 C ALA A 16 4.032 -8.505 -5.325 1.00 0.00 C ATOM 240 O ALA A 16 4.799 -9.398 -5.024 1.00 0.00 O ATOM 241 CB ALA A 16 4.869 -7.113 -7.230 1.00 0.00 C ATOM 0 H ALA A 16 2.435 -6.476 -6.730 1.00 0.00 H new ATOM 0 HA ALA A 16 3.850 -8.992 -7.426 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.852 -7.576 -7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.688 -6.820 -8.264 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.831 -6.231 -6.591 1.00 0.00 H new ATOM 247 N VAL A 17 3.373 -7.836 -4.411 1.00 0.00 N ATOM 248 CA VAL A 17 3.550 -8.156 -2.967 1.00 0.00 C ATOM 249 C VAL A 17 2.513 -9.206 -2.536 1.00 0.00 C ATOM 250 O VAL A 17 2.811 -10.113 -1.785 1.00 0.00 O ATOM 251 CB VAL A 17 3.389 -6.874 -2.124 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.896 -5.656 -2.906 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.918 -6.650 -1.752 1.00 0.00 C ATOM 0 H VAL A 17 2.718 -7.079 -4.607 1.00 0.00 H new ATOM 0 HA VAL A 17 4.550 -8.560 -2.808 1.00 0.00 H new ATOM 0 HB VAL A 17 3.975 -6.996 -1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.776 -4.758 -2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.950 -5.792 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.323 -5.550 -3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.827 -5.741 -1.158 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.324 -6.550 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.556 -7.499 -1.173 1.00 0.00 H new ATOM 263 N CYS A 18 1.301 -9.085 -3.007 1.00 0.00 N ATOM 264 CA CYS A 18 0.245 -10.066 -2.628 1.00 0.00 C ATOM 265 C CYS A 18 0.056 -11.071 -3.765 1.00 0.00 C ATOM 266 O CYS A 18 -0.099 -12.255 -3.542 1.00 0.00 O ATOM 267 CB CYS A 18 -1.079 -9.329 -2.389 1.00 0.00 C ATOM 268 SG CYS A 18 -0.788 -7.848 -1.388 1.00 0.00 S ATOM 0 H CYS A 18 0.996 -8.346 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 18 0.545 -10.586 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.528 -9.052 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.786 -9.987 -1.883 1.00 0.00 H new ATOM 273 N GLY A 19 0.062 -10.605 -4.984 1.00 0.00 N ATOM 274 CA GLY A 19 -0.127 -11.532 -6.135 1.00 0.00 C ATOM 275 C GLY A 19 -1.621 -11.670 -6.424 1.00 0.00 C ATOM 276 O GLY A 19 -2.097 -12.723 -6.800 1.00 0.00 O ATOM 0 H GLY A 19 0.189 -9.624 -5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.393 -11.151 -7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.304 -12.507 -5.908 1.00 0.00 H new ATOM 280 N ASP A 20 -2.367 -10.613 -6.247 1.00 0.00 N ATOM 281 CA ASP A 20 -3.830 -10.683 -6.508 1.00 0.00 C ATOM 282 C ASP A 20 -4.418 -11.887 -5.769 1.00 0.00 C ATOM 283 O ASP A 20 -5.093 -12.714 -6.348 1.00 0.00 O ATOM 284 CB ASP A 20 -4.074 -10.835 -8.011 1.00 0.00 C ATOM 285 CG ASP A 20 -4.526 -9.495 -8.594 1.00 0.00 C ATOM 286 OD1 ASP A 20 -5.579 -9.023 -8.199 1.00 0.00 O ATOM 287 OD2 ASP A 20 -3.810 -8.962 -9.427 1.00 0.00 O ATOM 0 H ASP A 20 -2.025 -9.705 -5.933 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.309 -9.769 -6.155 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.162 -11.170 -8.506 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.833 -11.596 -8.192 1.00 0.00 H new ATOM 292 N LEU A 21 -4.160 -11.994 -4.493 1.00 0.00 N ATOM 293 CA LEU A 21 -4.695 -13.146 -3.720 1.00 0.00 C ATOM 294 C LEU A 21 -5.337 -12.647 -2.422 1.00 0.00 C ATOM 295 O LEU A 21 -6.386 -13.113 -2.021 1.00 0.00 O ATOM 296 CB LEU A 21 -3.552 -14.103 -3.385 1.00 0.00 C ATOM 297 CG LEU A 21 -4.123 -15.486 -3.079 1.00 0.00 C ATOM 298 CD1 LEU A 21 -5.064 -15.393 -1.878 1.00 0.00 C ATOM 299 CD2 LEU A 21 -4.899 -15.991 -4.297 1.00 0.00 C ATOM 0 H LEU A 21 -3.601 -11.332 -3.955 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.446 -13.663 -4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.855 -14.162 -4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.991 -13.731 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.311 -16.176 -2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.472 -16.379 -1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.513 -15.027 -1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.879 -14.706 -2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.309 -16.978 -4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.713 -15.301 -4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.229 -16.054 -5.155 1.00 0.00 H new ATOM 311 N CYS A 22 -4.717 -11.708 -1.758 1.00 0.00 N ATOM 312 CA CYS A 22 -5.299 -11.194 -0.485 1.00 0.00 C ATOM 313 C CYS A 22 -6.708 -10.662 -0.747 1.00 0.00 C ATOM 314 O CYS A 22 -7.687 -11.307 -0.430 1.00 0.00 O ATOM 315 CB CYS A 22 -4.416 -10.076 0.075 1.00 0.00 C ATOM 316 SG CYS A 22 -3.584 -10.667 1.573 1.00 0.00 S ATOM 0 H CYS A 22 -3.837 -11.277 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.349 -12.004 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.679 -9.771 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.021 -9.198 0.303 1.00 0.00 H new ATOM 321 N ASN A 23 -6.824 -9.495 -1.321 1.00 0.00 N ATOM 322 CA ASN A 23 -8.178 -8.936 -1.593 1.00 0.00 C ATOM 323 C ASN A 23 -8.048 -7.493 -2.091 1.00 0.00 C ATOM 324 O ASN A 23 -8.012 -6.569 -1.303 1.00 0.00 O ATOM 325 CB ASN A 23 -9.008 -8.955 -0.308 1.00 0.00 C ATOM 326 CG ASN A 23 -10.310 -8.186 -0.528 1.00 0.00 C ATOM 327 OD1 ASN A 23 -10.703 -7.948 -1.653 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.001 -7.788 0.505 1.00 0.00 N ATOM 0 H ASN A 23 -6.043 -8.907 -1.612 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.670 -9.541 -2.354 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.225 -9.983 -0.019 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.443 -8.507 0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.873 -7.276 0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.669 -7.989 1.448 1.00 0.00 H new ATOM 335 N PRO A 24 -7.985 -7.346 -3.390 1.00 0.00 N ATOM 336 CA PRO A 24 -7.861 -6.027 -4.032 1.00 0.00 C ATOM 337 C PRO A 24 -9.220 -5.322 -4.063 1.00 0.00 C ATOM 338 O PRO A 24 -9.780 -5.078 -5.113 1.00 0.00 O ATOM 339 CB PRO A 24 -7.388 -6.362 -5.449 1.00 0.00 C ATOM 340 CG PRO A 24 -7.809 -7.828 -5.715 1.00 0.00 C ATOM 341 CD PRO A 24 -8.028 -8.479 -4.336 1.00 0.00 C ATOM 0 HA PRO A 24 -7.181 -5.355 -3.509 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.840 -5.690 -6.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.308 -6.246 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.721 -7.867 -6.311 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.038 -8.357 -6.275 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.984 -9.001 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.253 -9.213 -4.114 1.00 0.00 H new ATOM 349 N GLN A 25 -9.754 -4.993 -2.919 1.00 0.00 N ATOM 350 CA GLN A 25 -11.072 -4.310 -2.879 1.00 0.00 C ATOM 351 C GLN A 25 -11.008 -3.030 -3.715 1.00 0.00 C ATOM 352 O GLN A 25 -9.948 -2.587 -4.110 1.00 0.00 O ATOM 353 CB GLN A 25 -11.413 -3.956 -1.432 1.00 0.00 C ATOM 354 CG GLN A 25 -10.981 -5.093 -0.504 1.00 0.00 C ATOM 355 CD GLN A 25 -11.727 -4.980 0.826 1.00 0.00 C ATOM 356 OE1 GLN A 25 -11.193 -4.480 1.796 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.949 -5.429 0.915 1.00 0.00 N ATOM 0 H GLN A 25 -9.330 -5.170 -2.008 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.839 -4.970 -3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.912 -3.031 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.484 -3.781 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -11.191 -6.056 -0.970 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.905 -5.049 -0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -13.399 -5.849 0.101 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.455 -5.360 1.798 1.00 0.00 H new ATOM 366 N GLU A 26 -12.135 -2.433 -3.985 1.00 0.00 N ATOM 367 CA GLU A 26 -12.141 -1.181 -4.793 1.00 0.00 C ATOM 368 C GLU A 26 -13.039 -0.143 -4.118 1.00 0.00 C ATOM 369 O GLU A 26 -14.000 0.327 -4.693 1.00 0.00 O ATOM 370 CB GLU A 26 -12.672 -1.483 -6.195 1.00 0.00 C ATOM 371 CG GLU A 26 -14.153 -1.855 -6.111 1.00 0.00 C ATOM 372 CD GLU A 26 -14.383 -3.198 -6.808 1.00 0.00 C ATOM 373 OE1 GLU A 26 -14.489 -3.202 -8.024 1.00 0.00 O ATOM 374 OE2 GLU A 26 -14.449 -4.199 -6.114 1.00 0.00 O ATOM 0 H GLU A 26 -13.053 -2.758 -3.681 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.126 -0.789 -4.866 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.540 -0.614 -6.840 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.106 -2.300 -6.642 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.465 -1.916 -5.068 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.760 -1.081 -6.580 1.00 0.00 H new ATOM 381 N GLY A 27 -12.734 0.216 -2.901 1.00 0.00 N ATOM 382 CA GLY A 27 -13.573 1.222 -2.190 1.00 0.00 C ATOM 383 C GLY A 27 -13.002 2.624 -2.418 1.00 0.00 C ATOM 384 O GLY A 27 -13.439 3.586 -1.818 1.00 0.00 O ATOM 0 H GLY A 27 -11.941 -0.143 -2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.600 1.174 -2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.600 0.999 -1.123 1.00 0.00 H new ATOM 388 N LYS A 28 -12.029 2.748 -3.278 1.00 0.00 N ATOM 389 CA LYS A 28 -11.434 4.089 -3.542 1.00 0.00 C ATOM 390 C LYS A 28 -11.139 4.789 -2.214 1.00 0.00 C ATOM 391 O LYS A 28 -11.734 5.797 -1.885 1.00 0.00 O ATOM 392 CB LYS A 28 -12.419 4.933 -4.355 1.00 0.00 C ATOM 393 CG LYS A 28 -11.705 5.526 -5.571 1.00 0.00 C ATOM 394 CD LYS A 28 -10.457 6.284 -5.115 1.00 0.00 C ATOM 395 CE LYS A 28 -9.966 7.187 -6.248 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.833 8.024 -5.763 1.00 0.00 N ATOM 0 H LYS A 28 -11.620 1.979 -3.809 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.507 3.970 -4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.260 4.319 -4.678 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.827 5.731 -3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.427 4.733 -6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.375 6.198 -6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.684 6.881 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.674 5.580 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.647 6.582 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.779 7.824 -6.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.500 8.638 -6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.152 8.611 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.056 7.408 -5.450 1.00 0.00 H new ATOM 410 N ASP A 29 -10.222 4.265 -1.447 1.00 0.00 N ATOM 411 CA ASP A 29 -9.886 4.900 -0.140 1.00 0.00 C ATOM 412 C ASP A 29 -8.397 4.703 0.147 1.00 0.00 C ATOM 413 O ASP A 29 -7.602 5.611 0.006 1.00 0.00 O ATOM 414 CB ASP A 29 -10.712 4.251 0.971 1.00 0.00 C ATOM 415 CG ASP A 29 -11.954 5.101 1.252 1.00 0.00 C ATOM 416 OD1 ASP A 29 -12.524 5.613 0.303 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.314 5.222 2.411 1.00 0.00 O ATOM 0 H ASP A 29 -9.690 3.423 -1.669 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.113 5.965 -0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -11.007 3.244 0.677 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.112 4.156 1.876 1.00 0.00 H new ATOM 422 N ILE A 30 -8.006 3.520 0.538 1.00 0.00 N ATOM 423 CA ILE A 30 -6.571 3.266 0.817 1.00 0.00 C ATOM 424 C ILE A 30 -5.748 3.772 -0.361 1.00 0.00 C ATOM 425 O ILE A 30 -4.642 4.252 -0.210 1.00 0.00 O ATOM 426 CB ILE A 30 -6.348 1.764 0.987 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.311 0.989 0.081 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.589 1.368 2.444 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.536 -0.073 -0.702 1.00 0.00 C ATOM 0 H ILE A 30 -8.623 2.719 0.675 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.269 3.781 1.729 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.321 1.523 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.090 0.517 0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.808 1.672 -0.607 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.429 0.296 2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.897 1.911 3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.613 1.614 2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.222 -0.623 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.773 0.410 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.060 -0.763 -0.006 1.00 0.00 H new ATOM 441 N ALA A 31 -6.292 3.658 -1.533 1.00 0.00 N ATOM 442 CA ALA A 31 -5.571 4.116 -2.752 1.00 0.00 C ATOM 443 C ALA A 31 -5.668 5.637 -2.873 1.00 0.00 C ATOM 444 O ALA A 31 -5.065 6.239 -3.740 1.00 0.00 O ATOM 445 CB ALA A 31 -6.213 3.476 -3.980 1.00 0.00 C ATOM 0 H ALA A 31 -7.217 3.263 -1.704 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.523 3.826 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.690 3.807 -4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.148 2.391 -3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.260 3.773 -4.040 1.00 0.00 H new ATOM 451 N THR A 32 -6.424 6.264 -2.018 1.00 0.00 N ATOM 452 CA THR A 32 -6.561 7.744 -2.095 1.00 0.00 C ATOM 453 C THR A 32 -5.325 8.403 -1.482 1.00 0.00 C ATOM 454 O THR A 32 -5.028 9.552 -1.737 1.00 0.00 O ATOM 455 CB THR A 32 -7.820 8.175 -1.332 1.00 0.00 C ATOM 456 OG1 THR A 32 -8.199 9.480 -1.745 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.542 8.175 0.172 1.00 0.00 C ATOM 0 H THR A 32 -6.953 5.816 -1.269 1.00 0.00 H new ATOM 0 HA THR A 32 -6.648 8.054 -3.136 1.00 0.00 H new ATOM 0 HB THR A 32 -8.627 7.475 -1.546 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.004 9.756 -1.259 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.440 8.482 0.708 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.255 7.172 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.732 8.871 0.392 1.00 0.00 H new ATOM 465 N GLU A 33 -4.609 7.682 -0.667 1.00 0.00 N ATOM 466 CA GLU A 33 -3.397 8.261 -0.024 1.00 0.00 C ATOM 467 C GLU A 33 -2.130 7.686 -0.666 1.00 0.00 C ATOM 468 O GLU A 33 -1.065 8.265 -0.580 1.00 0.00 O ATOM 469 CB GLU A 33 -3.409 7.919 1.466 1.00 0.00 C ATOM 470 CG GLU A 33 -3.276 6.406 1.644 1.00 0.00 C ATOM 471 CD GLU A 33 -3.632 6.025 3.082 1.00 0.00 C ATOM 472 OE1 GLU A 33 -2.781 6.177 3.942 1.00 0.00 O ATOM 473 OE2 GLU A 33 -4.751 5.588 3.298 1.00 0.00 O ATOM 0 H GLU A 33 -4.811 6.714 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.403 9.343 -0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.590 8.429 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.334 8.270 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.934 5.888 0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.258 6.091 1.415 1.00 0.00 H new ATOM 480 N CYS A 34 -2.228 6.545 -1.293 1.00 0.00 N ATOM 481 CA CYS A 34 -1.024 5.935 -1.915 1.00 0.00 C ATOM 482 C CYS A 34 -0.822 6.486 -3.332 1.00 0.00 C ATOM 483 O CYS A 34 0.093 6.098 -4.032 1.00 0.00 O ATOM 484 CB CYS A 34 -1.214 4.420 -1.965 1.00 0.00 C ATOM 485 SG CYS A 34 -0.628 3.690 -0.414 1.00 0.00 S ATOM 0 H CYS A 34 -3.090 6.011 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.142 6.179 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.266 4.179 -2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.664 4.001 -2.808 1.00 0.00 H new ATOM 490 N CYS A 35 -1.657 7.396 -3.758 1.00 0.00 N ATOM 491 CA CYS A 35 -1.496 7.978 -5.123 1.00 0.00 C ATOM 492 C CYS A 35 -0.043 8.413 -5.308 1.00 0.00 C ATOM 493 O CYS A 35 0.455 8.509 -6.412 1.00 0.00 O ATOM 494 CB CYS A 35 -2.407 9.199 -5.264 1.00 0.00 C ATOM 495 SG CYS A 35 -4.083 8.658 -5.674 1.00 0.00 S ATOM 0 H CYS A 35 -2.443 7.761 -3.221 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.762 7.235 -5.875 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.415 9.769 -4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.027 9.862 -6.042 1.00 0.00 H new ATOM 500 N GLY A 36 0.639 8.678 -4.228 1.00 0.00 N ATOM 501 CA GLY A 36 2.062 9.110 -4.326 1.00 0.00 C ATOM 502 C GLY A 36 2.392 10.039 -3.157 1.00 0.00 C ATOM 503 O GLY A 36 2.987 11.084 -3.329 1.00 0.00 O ATOM 0 H GLY A 36 0.271 8.614 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.719 8.241 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.234 9.623 -5.272 1.00 0.00 H new ATOM 507 N ASN A 37 2.009 9.666 -1.966 1.00 0.00 N ATOM 508 CA ASN A 37 2.299 10.527 -0.785 1.00 0.00 C ATOM 509 C ASN A 37 2.341 9.664 0.479 1.00 0.00 C ATOM 510 O ASN A 37 3.143 9.884 1.365 1.00 0.00 O ATOM 511 CB ASN A 37 1.204 11.587 -0.646 1.00 0.00 C ATOM 512 CG ASN A 37 1.573 12.561 0.474 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.313 12.217 1.374 1.00 0.00 O ATOM 514 ND2 ASN A 37 1.087 13.772 0.457 1.00 0.00 N ATOM 0 H ASN A 37 1.508 8.802 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 37 3.263 11.017 -0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.084 12.126 -1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.248 11.111 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.329 14.429 1.199 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.466 14.062 -0.298 1.00 0.00 H new ATOM 521 N GLN A 38 1.483 8.683 0.572 1.00 0.00 N ATOM 522 CA GLN A 38 1.479 7.810 1.778 1.00 0.00 C ATOM 523 C GLN A 38 1.330 6.348 1.350 1.00 0.00 C ATOM 524 O GLN A 38 0.360 5.973 0.724 1.00 0.00 O ATOM 525 CB GLN A 38 0.309 8.198 2.685 1.00 0.00 C ATOM 526 CG GLN A 38 0.436 9.670 3.083 1.00 0.00 C ATOM 527 CD GLN A 38 -0.568 9.987 4.193 1.00 0.00 C ATOM 528 OE1 GLN A 38 -1.335 9.135 4.596 1.00 0.00 O ATOM 529 NE2 GLN A 38 -0.599 11.188 4.705 1.00 0.00 N ATOM 0 H GLN A 38 0.786 8.450 -0.135 1.00 0.00 H new ATOM 0 HA GLN A 38 2.416 7.936 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.636 8.030 2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.301 7.569 3.575 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.450 9.879 3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.253 10.309 2.219 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.045 11.903 4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.267 11.411 5.443 1.00 0.00 H new ATOM 538 N CYS A 39 2.286 5.521 1.681 1.00 0.00 N ATOM 539 CA CYS A 39 2.202 4.084 1.293 1.00 0.00 C ATOM 540 C CYS A 39 3.311 3.304 2.008 1.00 0.00 C ATOM 541 O CYS A 39 4.383 3.821 2.253 1.00 0.00 O ATOM 542 CB CYS A 39 2.381 3.955 -0.222 1.00 0.00 C ATOM 543 SG CYS A 39 1.134 2.827 -0.893 1.00 0.00 S ATOM 0 H CYS A 39 3.122 5.780 2.204 1.00 0.00 H new ATOM 0 HA CYS A 39 1.230 3.682 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.290 4.934 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.380 3.584 -0.449 1.00 0.00 H new ATOM 548 N SER A 40 3.063 2.067 2.347 1.00 0.00 N ATOM 549 CA SER A 40 4.106 1.266 3.049 1.00 0.00 C ATOM 550 C SER A 40 3.692 -0.207 3.081 1.00 0.00 C ATOM 551 O SER A 40 2.551 -0.547 2.834 1.00 0.00 O ATOM 552 CB SER A 40 4.266 1.778 4.480 1.00 0.00 C ATOM 553 OG SER A 40 3.089 2.479 4.861 1.00 0.00 O ATOM 0 H SER A 40 2.186 1.578 2.169 1.00 0.00 H new ATOM 0 HA SER A 40 5.052 1.365 2.517 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.443 0.944 5.159 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.133 2.435 4.549 1.00 0.00 H new ATOM 0 HG SER A 40 3.187 2.808 5.779 1.00 0.00 H new ATOM 559 N ASP A 41 4.609 -1.083 3.389 1.00 0.00 N ATOM 560 CA ASP A 41 4.271 -2.527 3.442 1.00 0.00 C ATOM 561 C ASP A 41 3.089 -2.733 4.391 1.00 0.00 C ATOM 562 O ASP A 41 2.223 -3.550 4.150 1.00 0.00 O ATOM 563 CB ASP A 41 5.483 -3.307 3.953 1.00 0.00 C ATOM 564 CG ASP A 41 6.763 -2.732 3.343 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.267 -1.759 3.879 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.217 -3.275 2.349 1.00 0.00 O ATOM 0 H ASP A 41 5.580 -0.857 3.606 1.00 0.00 H new ATOM 0 HA ASP A 41 4.003 -2.883 2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.531 -3.252 5.041 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.386 -4.361 3.691 1.00 0.00 H new ATOM 571 N ASP A 42 3.044 -1.993 5.466 1.00 0.00 N ATOM 572 CA ASP A 42 1.914 -2.144 6.424 1.00 0.00 C ATOM 573 C ASP A 42 0.629 -1.654 5.759 1.00 0.00 C ATOM 574 O ASP A 42 -0.387 -2.321 5.780 1.00 0.00 O ATOM 575 CB ASP A 42 2.191 -1.314 7.679 1.00 0.00 C ATOM 576 CG ASP A 42 1.537 -1.983 8.889 1.00 0.00 C ATOM 577 OD1 ASP A 42 0.442 -2.499 8.736 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.142 -1.968 9.949 1.00 0.00 O ATOM 0 H ASP A 42 3.740 -1.292 5.721 1.00 0.00 H new ATOM 0 HA ASP A 42 1.807 -3.192 6.705 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.266 -1.223 7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.800 -0.304 7.553 1.00 0.00 H new ATOM 583 N TYR A 43 0.668 -0.496 5.162 1.00 0.00 N ATOM 584 CA TYR A 43 -0.549 0.033 4.486 1.00 0.00 C ATOM 585 C TYR A 43 -1.077 -1.029 3.521 1.00 0.00 C ATOM 586 O TYR A 43 -2.266 -1.247 3.404 1.00 0.00 O ATOM 587 CB TYR A 43 -0.184 1.316 3.721 1.00 0.00 C ATOM 588 CG TYR A 43 -1.145 1.535 2.574 1.00 0.00 C ATOM 589 CD1 TYR A 43 -1.004 0.791 1.395 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.177 2.473 2.693 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.897 0.986 0.334 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.071 2.669 1.631 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.930 1.924 0.452 1.00 0.00 C ATOM 594 OH TYR A 43 -3.811 2.112 -0.594 1.00 0.00 O ATOM 0 H TYR A 43 1.489 0.107 5.113 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.320 0.267 5.220 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.213 2.171 4.397 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.835 1.244 3.342 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.207 0.068 1.305 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.285 3.045 3.602 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.789 0.413 -0.575 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.867 3.393 1.721 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.735 3.032 -0.924 1.00 0.00 H new ATOM 604 N ILE A 44 -0.194 -1.682 2.831 1.00 0.00 N ATOM 605 CA ILE A 44 -0.620 -2.731 1.865 1.00 0.00 C ATOM 606 C ILE A 44 -1.564 -3.713 2.569 1.00 0.00 C ATOM 607 O ILE A 44 -2.605 -4.066 2.054 1.00 0.00 O ATOM 608 CB ILE A 44 0.637 -3.445 1.328 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.836 -3.067 -0.139 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.508 -4.974 1.433 1.00 0.00 C ATOM 611 CD1 ILE A 44 2.011 -2.096 -0.266 1.00 0.00 C ATOM 0 H ILE A 44 0.814 -1.536 2.893 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.157 -2.290 1.025 1.00 0.00 H new ATOM 0 HB ILE A 44 1.489 -3.130 1.931 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.025 -3.961 -0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.071 -2.609 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.412 -5.443 1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.372 -5.257 2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.352 -5.307 0.851 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.150 -1.828 -1.313 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.804 -1.197 0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.917 -2.570 0.111 1.00 0.00 H new ATOM 623 N ARG A 45 -1.203 -4.159 3.740 1.00 0.00 N ATOM 624 CA ARG A 45 -2.076 -5.120 4.469 1.00 0.00 C ATOM 625 C ARG A 45 -3.536 -4.669 4.376 1.00 0.00 C ATOM 626 O ARG A 45 -4.398 -5.412 3.951 1.00 0.00 O ATOM 627 CB ARG A 45 -1.652 -5.177 5.938 1.00 0.00 C ATOM 628 CG ARG A 45 -0.316 -5.913 6.055 1.00 0.00 C ATOM 629 CD ARG A 45 -0.528 -7.402 5.777 1.00 0.00 C ATOM 630 NE ARG A 45 -0.594 -8.144 7.066 1.00 0.00 N ATOM 631 CZ ARG A 45 -0.577 -9.449 7.070 1.00 0.00 C ATOM 632 NH1 ARG A 45 -1.470 -10.115 6.390 1.00 0.00 N ATOM 633 NH2 ARG A 45 0.332 -10.087 7.753 1.00 0.00 N ATOM 0 H ARG A 45 -0.343 -3.900 4.223 1.00 0.00 H new ATOM 0 HA ARG A 45 -1.977 -6.108 4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.560 -4.168 6.340 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.413 -5.687 6.528 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.403 -5.499 5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.102 -5.774 7.052 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.449 -7.550 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.287 -7.788 5.164 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.653 -7.632 7.946 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.181 -9.616 5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.457 -11.135 6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.030 -9.566 8.284 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.345 -11.107 7.756 1.00 0.00 H new ATOM 647 N SER A 46 -3.822 -3.460 4.777 1.00 0.00 N ATOM 648 CA SER A 46 -5.230 -2.974 4.720 1.00 0.00 C ATOM 649 C SER A 46 -5.608 -2.617 3.281 1.00 0.00 C ATOM 650 O SER A 46 -6.704 -2.170 3.013 1.00 0.00 O ATOM 651 CB SER A 46 -5.384 -1.741 5.609 1.00 0.00 C ATOM 652 OG SER A 46 -6.689 -1.203 5.445 1.00 0.00 O ATOM 0 H SER A 46 -3.144 -2.790 5.140 1.00 0.00 H new ATOM 0 HA SER A 46 -5.891 -3.765 5.075 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.217 -2.008 6.653 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.635 -0.994 5.347 1.00 0.00 H new ATOM 0 HG SER A 46 -7.080 -1.542 4.613 1.00 0.00 H new ATOM 658 N ALA A 47 -4.720 -2.826 2.350 1.00 0.00 N ATOM 659 CA ALA A 47 -5.050 -2.513 0.933 1.00 0.00 C ATOM 660 C ALA A 47 -5.175 -3.829 0.174 1.00 0.00 C ATOM 661 O ALA A 47 -5.850 -3.925 -0.832 1.00 0.00 O ATOM 662 CB ALA A 47 -3.945 -1.651 0.319 1.00 0.00 C ATOM 0 H ALA A 47 -3.784 -3.199 2.508 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.987 -1.958 0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.193 -1.426 -0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.854 -0.721 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.999 -2.191 0.357 1.00 0.00 H new ATOM 668 N CYS A 48 -4.543 -4.850 0.674 1.00 0.00 N ATOM 669 CA CYS A 48 -4.624 -6.186 0.028 1.00 0.00 C ATOM 670 C CYS A 48 -5.634 -7.048 0.781 1.00 0.00 C ATOM 671 O CYS A 48 -6.512 -7.644 0.193 1.00 0.00 O ATOM 672 CB CYS A 48 -3.245 -6.851 0.053 1.00 0.00 C ATOM 673 SG CYS A 48 -2.487 -6.767 -1.582 1.00 0.00 S ATOM 0 H CYS A 48 -3.966 -4.815 1.514 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.946 -6.076 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.607 -6.355 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.340 -7.891 0.366 1.00 0.00 H new ATOM 678 N CYS A 49 -5.523 -7.126 2.078 1.00 0.00 N ATOM 679 CA CYS A 49 -6.486 -7.962 2.849 1.00 0.00 C ATOM 680 C CYS A 49 -6.736 -7.343 4.229 1.00 0.00 C ATOM 681 O CYS A 49 -6.247 -7.834 5.226 1.00 0.00 O ATOM 682 CB CYS A 49 -5.929 -9.384 3.013 1.00 0.00 C ATOM 683 SG CYS A 49 -4.115 -9.349 3.011 1.00 0.00 S ATOM 0 H CYS A 49 -4.813 -6.651 2.635 1.00 0.00 H new ATOM 0 HA CYS A 49 -7.429 -8.005 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.291 -9.819 3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.289 -10.019 2.204 1.00 0.00 H new ATOM 688 N PRO A 50 -7.512 -6.287 4.239 1.00 0.00 N ATOM 689 CA PRO A 50 -7.877 -5.574 5.476 1.00 0.00 C ATOM 690 C PRO A 50 -8.982 -6.328 6.222 1.00 0.00 C ATOM 691 O PRO A 50 -9.307 -7.427 5.805 1.00 0.00 O ATOM 692 CB PRO A 50 -8.385 -4.219 4.975 1.00 0.00 C ATOM 693 CG PRO A 50 -8.795 -4.421 3.499 1.00 0.00 C ATOM 694 CD PRO A 50 -8.094 -5.703 3.013 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.481 -5.793 7.198 1.00 0.00 O ATOM 0 HA PRO A 50 -7.047 -5.480 6.176 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.233 -3.879 5.570 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.609 -3.458 5.061 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.877 -4.514 3.408 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.497 -3.565 2.894 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.799 -6.388 2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.324 -5.480 2.274 1.00 0.00 H new