USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 510 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 26 GLN : amide:sc= 0.109 K(o=-0.29,f=-3.5!) USER MOD Set 1.2: A 47 SER OG : rot 180:sc= -0.397 USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= -0.0488 (180deg=-0.285) USER MOD Single : A 15 LYS NZ :NH3+ 148:sc= -0.368 (180deg=-1.36!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 75:sc= 0.425 USER MOD Single : A 25 SER OG : rot -39:sc= 0.677 USER MOD Single : A 34 GLN : amide:sc=-0.00968 K(o=-0.0097,f=-0.83) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 ASN : amide:sc= 0.961 K(o=0.96,f=-6.1!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0323 USER MOD Single : A 45 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0317) USER MOD Single : A 49 MET CE :methyl 151:sc= -0.203 (180deg=-0.903) USER MOD Single : A 51 THR OG1 : rot 80:sc= 0.552 USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0269) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.619 K(o=0.62,f=-5.7!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -7:sc= -5.32! USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.818 1.637 2.872 1.00 0.41 N ATOM 131 CA GLU A 9 -11.031 1.168 4.016 1.00 0.38 C ATOM 132 C GLU A 9 -9.766 0.479 3.510 1.00 0.34 C ATOM 133 O GLU A 9 -8.680 0.656 4.058 1.00 0.43 O ATOM 134 CB GLU A 9 -11.856 0.185 4.860 1.00 0.42 C ATOM 135 CG GLU A 9 -13.151 0.773 5.416 1.00 0.62 C ATOM 136 CD GLU A 9 -14.071 -0.279 6.005 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.619 -1.426 6.189 1.00 2.23 O ATOM 138 OE2 GLU A 9 -15.248 0.036 6.266 1.00 2.19 O ATOM 0 HA GLU A 9 -10.759 2.021 4.638 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.098 -0.686 4.251 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.244 -0.167 5.690 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.910 1.509 6.183 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.675 1.302 4.620 1.00 0.62 H new ATOM 145 N LEU A 10 -9.924 -0.263 2.411 1.00 0.28 N ATOM 146 CA LEU A 10 -8.807 -0.921 1.738 1.00 0.29 C ATOM 147 C LEU A 10 -7.865 0.115 1.110 1.00 0.26 C ATOM 148 O LEU A 10 -6.695 -0.169 0.877 1.00 0.30 O ATOM 149 CB LEU A 10 -9.340 -1.873 0.656 1.00 0.35 C ATOM 150 CG LEU A 10 -8.279 -2.674 -0.112 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.311 -3.357 0.846 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.945 -3.709 -1.001 1.00 1.01 C ATOM 0 H LEU A 10 -10.828 -0.423 1.966 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.244 -1.493 2.476 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -10.029 -2.575 1.125 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.918 -1.290 -0.061 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.714 -1.979 -0.733 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.570 -3.917 0.276 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.808 -2.604 1.453 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.861 -4.039 1.495 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -8.182 -4.270 -1.540 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.532 -4.392 -0.387 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.600 -3.209 -1.715 1.00 1.01 H new ATOM 164 N VAL A 11 -8.388 1.318 0.845 1.00 0.26 N ATOM 165 CA VAL A 11 -7.587 2.402 0.266 1.00 0.29 C ATOM 166 C VAL A 11 -6.752 3.092 1.343 1.00 0.29 C ATOM 167 O VAL A 11 -5.530 3.019 1.306 1.00 0.37 O ATOM 168 CB VAL A 11 -8.478 3.441 -0.466 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.645 4.610 -0.994 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.253 2.775 -1.600 1.00 0.49 C ATOM 0 H VAL A 11 -9.362 1.565 1.022 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.917 1.955 -0.468 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.192 3.840 0.254 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.297 5.321 -1.502 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.145 5.106 -0.162 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.898 4.237 -1.695 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.873 3.518 -2.103 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.553 2.343 -2.315 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.888 1.988 -1.193 1.00 0.49 H new ATOM 180 N LYS A 12 -7.416 3.723 2.321 1.00 0.26 N ATOM 181 CA LYS A 12 -6.738 4.416 3.428 1.00 0.30 C ATOM 182 C LYS A 12 -5.686 3.526 4.097 1.00 0.27 C ATOM 183 O LYS A 12 -4.539 3.935 4.278 1.00 0.32 O ATOM 184 CB LYS A 12 -7.771 4.913 4.439 1.00 0.38 C ATOM 185 CG LYS A 12 -8.770 3.867 4.906 1.00 1.15 C ATOM 186 CD LYS A 12 -8.291 3.200 6.178 1.00 2.01 C ATOM 187 CE LYS A 12 -8.974 3.772 7.419 1.00 2.92 C ATOM 188 NZ LYS A 12 -10.434 3.485 7.449 1.00 3.46 N ATOM 0 H LYS A 12 -8.434 3.768 2.368 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.206 5.275 3.019 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -7.245 5.305 5.310 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -8.319 5.745 3.996 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.740 4.334 5.077 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.910 3.118 4.127 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -8.484 2.129 6.120 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -7.212 3.325 6.268 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -8.507 3.356 8.311 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -8.818 4.850 7.451 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -10.773 3.513 8.432 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -10.940 4.200 6.888 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -10.611 2.542 7.048 1.00 3.46 H new ATOM 202 N ALA A 13 -6.064 2.274 4.342 1.00 0.25 N ATOM 203 CA ALA A 13 -5.149 1.271 4.899 1.00 0.26 C ATOM 204 C ALA A 13 -3.917 1.082 4.000 1.00 0.22 C ATOM 205 O ALA A 13 -2.791 1.051 4.485 1.00 0.22 O ATOM 206 CB ALA A 13 -5.868 -0.063 5.092 1.00 0.30 C ATOM 0 H ALA A 13 -7.005 1.924 4.163 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.810 1.633 5.870 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.173 -0.794 5.506 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.705 0.071 5.777 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.239 -0.419 4.131 1.00 0.30 H new ATOM 212 N PHE A 14 -4.149 1.011 2.680 1.00 0.21 N ATOM 213 CA PHE A 14 -3.074 0.857 1.687 1.00 0.19 C ATOM 214 C PHE A 14 -2.062 2.011 1.768 1.00 0.17 C ATOM 215 O PHE A 14 -0.851 1.783 1.868 1.00 0.21 O ATOM 216 CB PHE A 14 -3.674 0.770 0.267 1.00 0.19 C ATOM 217 CG PHE A 14 -2.718 0.257 -0.772 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.540 -1.106 -0.954 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.004 1.131 -1.573 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.676 -1.583 -1.911 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.136 0.654 -2.534 1.00 1.21 C ATOM 222 CZ PHE A 14 -0.968 -0.700 -2.694 1.00 0.16 C ATOM 0 H PHE A 14 -5.083 1.058 2.272 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.541 -0.067 1.909 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.549 0.120 0.293 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.021 1.760 -0.031 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.087 -1.802 -0.336 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.127 2.196 -1.445 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.553 -2.647 -2.048 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.589 1.344 -3.159 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.278 -1.073 -3.437 1.00 0.16 H new ATOM 232 N LYS A 15 -2.574 3.252 1.776 1.00 0.17 N ATOM 233 CA LYS A 15 -1.729 4.448 1.858 1.00 0.17 C ATOM 234 C LYS A 15 -0.830 4.428 3.103 1.00 0.14 C ATOM 235 O LYS A 15 0.374 4.659 3.007 1.00 0.14 O ATOM 236 CB LYS A 15 -2.583 5.737 1.889 1.00 0.25 C ATOM 237 CG LYS A 15 -3.797 5.739 0.965 1.00 0.64 C ATOM 238 CD LYS A 15 -3.422 6.031 -0.489 1.00 0.58 C ATOM 239 CE LYS A 15 -4.410 6.974 -1.180 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.727 8.171 -0.355 1.00 0.93 N ATOM 0 H LYS A 15 -3.573 3.451 1.726 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.103 4.442 0.965 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -2.925 5.902 2.911 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -1.946 6.581 1.626 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.295 4.771 1.022 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.512 6.486 1.310 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.425 6.470 -0.521 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.375 5.093 -1.042 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.994 7.295 -2.135 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.331 6.433 -1.399 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.912 8.983 -0.978 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -5.569 7.980 0.224 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.921 8.388 0.266 1.00 0.93 H new ATOM 254 N ALA A 16 -1.435 4.175 4.267 1.00 0.15 N ATOM 255 CA ALA A 16 -0.712 4.169 5.546 1.00 0.16 C ATOM 256 C ALA A 16 0.419 3.132 5.576 1.00 0.15 C ATOM 257 O ALA A 16 1.549 3.460 5.936 1.00 0.18 O ATOM 258 CB ALA A 16 -1.682 3.931 6.702 1.00 0.20 C ATOM 0 H ALA A 16 -2.431 3.970 4.352 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.250 5.150 5.658 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.133 3.929 7.643 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.429 4.725 6.719 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.177 2.969 6.569 1.00 0.20 H new ATOM 264 N LEU A 17 0.111 1.887 5.181 1.00 0.15 N ATOM 265 CA LEU A 17 1.111 0.802 5.149 1.00 0.17 C ATOM 266 C LEU A 17 2.341 1.197 4.325 1.00 0.15 C ATOM 267 O LEU A 17 3.479 0.939 4.721 1.00 0.19 O ATOM 268 CB LEU A 17 0.498 -0.482 4.563 1.00 0.21 C ATOM 269 CG LEU A 17 -0.594 -1.149 5.411 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.856 -2.567 4.923 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.229 -1.148 6.891 1.00 0.33 C ATOM 0 H LEU A 17 -0.821 1.604 4.879 1.00 0.15 H new ATOM 0 HA LEU A 17 1.424 0.620 6.177 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.079 -0.248 3.584 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.299 -1.204 4.403 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.508 -0.566 5.296 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.633 -3.025 5.535 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.183 -2.540 3.883 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.060 -3.153 5.000 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.024 -1.628 7.462 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.703 -1.695 7.036 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.105 -0.121 7.234 1.00 0.33 H new ATOM 283 N LEU A 18 2.095 1.840 3.184 1.00 0.12 N ATOM 284 CA LEU A 18 3.173 2.293 2.300 1.00 0.12 C ATOM 285 C LEU A 18 3.906 3.513 2.873 1.00 0.13 C ATOM 286 O LEU A 18 5.122 3.482 3.052 1.00 0.15 O ATOM 287 CB LEU A 18 2.614 2.652 0.923 1.00 0.12 C ATOM 288 CG LEU A 18 2.026 1.491 0.120 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.209 2.037 -1.028 1.00 0.22 C ATOM 290 CD2 LEU A 18 3.121 0.576 -0.402 1.00 0.15 C ATOM 0 H LEU A 18 1.157 2.060 2.848 1.00 0.12 H new ATOM 0 HA LEU A 18 3.884 1.471 2.214 1.00 0.12 H new ATOM 0 HB2 LEU A 18 1.840 3.409 1.052 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.411 3.108 0.336 1.00 0.12 H new ATOM 0 HG LEU A 18 1.385 0.902 0.776 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.789 1.210 -1.601 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.401 2.655 -0.638 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.847 2.640 -1.674 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.673 -0.240 -0.969 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.791 1.143 -1.049 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.685 0.168 0.437 1.00 0.15 H new ATOM 302 N LYS A 19 3.160 4.596 3.125 1.00 0.17 N ATOM 303 CA LYS A 19 3.734 5.865 3.608 1.00 0.21 C ATOM 304 C LYS A 19 4.544 5.710 4.917 1.00 0.24 C ATOM 305 O LYS A 19 5.383 6.559 5.226 1.00 0.32 O ATOM 306 CB LYS A 19 2.627 6.922 3.781 1.00 0.23 C ATOM 307 CG LYS A 19 1.897 7.280 2.479 1.00 0.25 C ATOM 308 CD LYS A 19 0.602 8.045 2.747 1.00 0.38 C ATOM 309 CE LYS A 19 0.863 9.516 3.062 1.00 0.80 C ATOM 310 NZ LYS A 19 -0.018 10.024 4.150 1.00 1.39 N ATOM 0 H LYS A 19 2.148 4.621 3.002 1.00 0.17 H new ATOM 0 HA LYS A 19 4.440 6.197 2.846 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.899 6.556 4.505 1.00 0.23 H new ATOM 0 HB3 LYS A 19 3.066 7.827 4.200 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.551 7.883 1.849 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.673 6.368 1.925 1.00 0.25 H new ATOM 0 HD2 LYS A 19 -0.050 7.971 1.877 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.074 7.583 3.581 1.00 0.38 H new ATOM 0 HE2 LYS A 19 1.906 9.644 3.352 1.00 0.80 H new ATOM 0 HE3 LYS A 19 0.707 10.112 2.163 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 0.195 11.026 4.329 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 -1.013 9.927 3.865 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 0.149 9.474 5.017 1.00 1.39 H new ATOM 324 N GLU A 20 4.325 4.609 5.655 1.00 0.26 N ATOM 325 CA GLU A 20 5.079 4.326 6.889 1.00 0.30 C ATOM 326 C GLU A 20 6.507 3.827 6.590 1.00 0.27 C ATOM 327 O GLU A 20 7.374 3.885 7.463 1.00 0.30 O ATOM 328 CB GLU A 20 4.337 3.278 7.744 1.00 0.39 C ATOM 329 CG GLU A 20 3.276 3.869 8.674 1.00 0.48 C ATOM 330 CD GLU A 20 2.696 2.848 9.632 1.00 1.05 C ATOM 331 OE1 GLU A 20 2.626 1.658 9.268 1.00 1.76 O ATOM 332 OE2 GLU A 20 2.302 3.237 10.747 1.00 1.75 O ATOM 0 H GLU A 20 3.631 3.899 5.419 1.00 0.26 H new ATOM 0 HA GLU A 20 5.156 5.263 7.440 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.862 2.555 7.081 1.00 0.39 H new ATOM 0 HB3 GLU A 20 5.066 2.731 8.343 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.716 4.687 9.245 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.472 4.295 8.075 1.00 0.48 H new ATOM 339 N GLU A 21 6.735 3.307 5.368 1.00 0.24 N ATOM 340 CA GLU A 21 8.051 2.788 4.943 1.00 0.26 C ATOM 341 C GLU A 21 8.416 1.511 5.716 1.00 0.28 C ATOM 342 O GLU A 21 9.184 1.552 6.683 1.00 0.42 O ATOM 343 CB GLU A 21 9.152 3.858 5.105 1.00 0.28 C ATOM 344 CG GLU A 21 8.789 5.220 4.514 1.00 0.33 C ATOM 345 CD GLU A 21 9.877 6.255 4.711 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.514 6.249 5.782 1.00 1.17 O ATOM 347 OE2 GLU A 21 10.067 7.101 3.816 1.00 1.19 O ATOM 0 H GLU A 21 6.015 3.235 4.649 1.00 0.24 H new ATOM 0 HA GLU A 21 7.980 2.536 3.885 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.371 3.981 6.166 1.00 0.28 H new ATOM 0 HB3 GLU A 21 10.065 3.499 4.630 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.590 5.107 3.448 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.867 5.576 4.974 1.00 0.33 H new ATOM 354 N LYS A 22 7.826 0.385 5.301 1.00 0.24 N ATOM 355 CA LYS A 22 8.023 -0.905 5.979 1.00 0.27 C ATOM 356 C LYS A 22 8.122 -2.063 4.972 1.00 0.33 C ATOM 357 O LYS A 22 9.083 -2.832 4.993 1.00 0.74 O ATOM 358 CB LYS A 22 6.885 -1.110 7.005 1.00 0.37 C ATOM 359 CG LYS A 22 6.389 -2.540 7.201 1.00 0.95 C ATOM 360 CD LYS A 22 7.424 -3.452 7.847 1.00 1.24 C ATOM 361 CE LYS A 22 6.957 -4.904 7.829 1.00 1.69 C ATOM 362 NZ LYS A 22 5.964 -5.188 8.897 1.00 2.44 N ATOM 0 H LYS A 22 7.204 0.339 4.494 1.00 0.24 H new ATOM 0 HA LYS A 22 8.974 -0.895 6.512 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.224 -0.732 7.970 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.038 -0.495 6.701 1.00 0.37 H new ATOM 0 HG2 LYS A 22 5.492 -2.525 7.819 1.00 0.95 H new ATOM 0 HG3 LYS A 22 6.103 -2.954 6.234 1.00 0.95 H new ATOM 0 HD2 LYS A 22 8.373 -3.364 7.318 1.00 1.24 H new ATOM 0 HD3 LYS A 22 7.602 -3.136 8.875 1.00 1.24 H new ATOM 0 HE2 LYS A 22 6.518 -5.130 6.857 1.00 1.69 H new ATOM 0 HE3 LYS A 22 7.817 -5.562 7.951 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 5.675 -6.186 8.846 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 6.390 -4.998 9.827 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 5.131 -4.580 8.767 1.00 2.44 H new ATOM 376 N PHE A 23 7.113 -2.196 4.114 1.00 0.25 N ATOM 377 CA PHE A 23 7.043 -3.297 3.141 1.00 0.25 C ATOM 378 C PHE A 23 7.926 -3.039 1.930 1.00 0.23 C ATOM 379 O PHE A 23 7.877 -1.965 1.341 1.00 0.30 O ATOM 380 CB PHE A 23 5.600 -3.478 2.697 1.00 0.36 C ATOM 381 CG PHE A 23 4.670 -3.666 3.866 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.593 -4.892 4.508 1.00 1.25 C ATOM 383 CD2 PHE A 23 3.976 -2.594 4.399 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.787 -5.064 5.613 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.167 -2.760 5.505 1.00 1.21 C ATOM 386 CZ PHE A 23 3.071 -3.996 6.112 1.00 0.35 C ATOM 0 H PHE A 23 6.324 -1.552 4.069 1.00 0.25 H new ATOM 0 HA PHE A 23 7.407 -4.203 3.625 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.286 -2.608 2.120 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.530 -4.341 2.035 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.173 -5.724 4.137 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.068 -1.618 3.945 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.716 -6.032 6.087 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.609 -1.922 5.896 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.436 -4.127 6.976 1.00 0.35 H new ATOM 396 N SER A 24 8.689 -4.052 1.530 1.00 0.22 N ATOM 397 CA SER A 24 9.623 -3.929 0.403 1.00 0.27 C ATOM 398 C SER A 24 9.000 -4.364 -0.925 1.00 0.26 C ATOM 399 O SER A 24 9.355 -3.832 -1.978 1.00 0.44 O ATOM 400 CB SER A 24 10.932 -4.710 0.674 1.00 0.37 C ATOM 401 OG SER A 24 10.960 -5.278 1.984 1.00 1.04 O ATOM 0 H SER A 24 8.682 -4.973 1.968 1.00 0.22 H new ATOM 0 HA SER A 24 9.863 -2.870 0.313 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.040 -5.503 -0.066 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.784 -4.041 0.551 1.00 0.37 H new ATOM 0 HG SER A 24 10.369 -6.059 2.015 1.00 1.04 H new ATOM 407 N SER A 25 8.087 -5.326 -0.875 1.00 0.21 N ATOM 408 CA SER A 25 7.428 -5.826 -2.083 1.00 0.22 C ATOM 409 C SER A 25 5.915 -5.931 -1.883 1.00 0.20 C ATOM 410 O SER A 25 5.406 -5.821 -0.763 1.00 0.24 O ATOM 411 CB SER A 25 8.021 -7.186 -2.496 1.00 0.31 C ATOM 412 OG SER A 25 8.227 -8.041 -1.378 1.00 0.43 O ATOM 0 H SER A 25 7.784 -5.778 -0.012 1.00 0.21 H new ATOM 0 HA SER A 25 7.608 -5.112 -2.887 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.352 -7.673 -3.206 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.969 -7.027 -3.010 1.00 0.31 H new ATOM 0 HG SER A 25 8.553 -7.514 -0.619 1.00 0.43 H new ATOM 418 N GLN A 26 5.208 -6.135 -2.993 1.00 0.22 N ATOM 419 CA GLN A 26 3.748 -6.261 -3.009 1.00 0.23 C ATOM 420 C GLN A 26 3.264 -7.395 -2.088 1.00 0.27 C ATOM 421 O GLN A 26 2.485 -7.165 -1.169 1.00 0.44 O ATOM 422 CB GLN A 26 3.296 -6.504 -4.452 1.00 0.33 C ATOM 423 CG GLN A 26 3.932 -5.549 -5.469 1.00 0.48 C ATOM 424 CD GLN A 26 5.051 -6.182 -6.284 1.00 0.76 C ATOM 425 OE1 GLN A 26 5.802 -7.018 -5.782 1.00 1.53 O ATOM 426 NE2 GLN A 26 5.178 -5.778 -7.540 1.00 0.81 N ATOM 0 H GLN A 26 5.634 -6.219 -3.916 1.00 0.22 H new ATOM 0 HA GLN A 26 3.308 -5.339 -2.630 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.537 -7.530 -4.731 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.212 -6.406 -4.505 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.159 -5.188 -6.148 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.325 -4.680 -4.942 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.535 -5.083 -7.920 1.00 0.81 H new ATOM 0 HE22 GLN A 26 5.918 -6.162 -8.127 1.00 0.81 H new ATOM 435 N GLY A 27 3.813 -8.594 -2.299 1.00 0.23 N ATOM 436 CA GLY A 27 3.471 -9.777 -1.493 1.00 0.25 C ATOM 437 C GLY A 27 3.424 -9.539 0.021 1.00 0.23 C ATOM 438 O GLY A 27 2.521 -10.038 0.703 1.00 0.30 O ATOM 0 H GLY A 27 4.503 -8.775 -3.028 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.500 -10.150 -1.817 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.199 -10.562 -1.700 1.00 0.25 H new ATOM 442 N GLU A 28 4.364 -8.740 0.542 1.00 0.22 N ATOM 443 CA GLU A 28 4.413 -8.423 1.976 1.00 0.25 C ATOM 444 C GLU A 28 3.185 -7.609 2.427 1.00 0.20 C ATOM 445 O GLU A 28 2.593 -7.896 3.471 1.00 0.24 O ATOM 446 CB GLU A 28 5.698 -7.647 2.312 1.00 0.34 C ATOM 447 CG GLU A 28 6.983 -8.309 1.823 1.00 0.96 C ATOM 448 CD GLU A 28 8.212 -7.452 2.068 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.441 -7.058 3.228 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.938 -7.159 1.102 1.00 1.62 O ATOM 0 H GLU A 28 5.102 -8.301 -0.008 1.00 0.22 H new ATOM 0 HA GLU A 28 4.407 -9.370 2.515 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.630 -6.650 1.877 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.758 -7.520 3.393 1.00 0.34 H new ATOM 0 HG2 GLU A 28 7.107 -9.268 2.326 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.897 -8.517 0.757 1.00 0.96 H new ATOM 457 N ILE A 29 2.812 -6.588 1.643 1.00 0.17 N ATOM 458 CA ILE A 29 1.655 -5.739 1.973 1.00 0.15 C ATOM 459 C ILE A 29 0.325 -6.471 1.684 1.00 0.14 C ATOM 460 O ILE A 29 -0.700 -6.167 2.298 1.00 0.16 O ATOM 461 CB ILE A 29 1.727 -4.328 1.288 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.380 -3.846 0.735 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.781 -4.275 0.186 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.449 -2.442 0.166 1.00 0.16 C ATOM 0 H ILE A 29 3.291 -6.330 0.780 1.00 0.17 H new ATOM 0 HA ILE A 29 1.692 -5.547 3.045 1.00 0.15 H new ATOM 0 HB ILE A 29 2.016 -3.647 2.089 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.045 -4.532 -0.042 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.366 -3.875 1.530 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.793 -3.280 -0.258 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.761 -4.496 0.609 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.543 -5.012 -0.581 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.532 -2.153 -0.211 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.756 -1.747 0.948 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.173 -2.415 -0.649 1.00 0.16 H new ATOM 476 N VAL A 30 0.369 -7.499 0.819 1.00 0.14 N ATOM 477 CA VAL A 30 -0.801 -8.347 0.546 1.00 0.16 C ATOM 478 C VAL A 30 -1.191 -9.112 1.822 1.00 0.17 C ATOM 479 O VAL A 30 -2.340 -9.051 2.278 1.00 0.24 O ATOM 480 CB VAL A 30 -0.523 -9.359 -0.606 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.749 -10.219 -0.883 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.094 -8.643 -1.883 1.00 0.23 C ATOM 0 H VAL A 30 1.205 -7.762 0.297 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.620 -7.699 0.232 1.00 0.16 H new ATOM 0 HB VAL A 30 0.294 -10.003 -0.281 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.529 -10.917 -1.691 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.013 -10.776 0.016 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.584 -9.580 -1.172 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.092 -9.377 -2.667 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.884 -7.964 -2.202 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.817 -8.076 -1.693 1.00 0.23 H new ATOM 492 N ALA A 31 -0.196 -9.768 2.433 1.00 0.17 N ATOM 493 CA ALA A 31 -0.395 -10.503 3.687 1.00 0.21 C ATOM 494 C ALA A 31 -0.766 -9.557 4.841 1.00 0.21 C ATOM 495 O ALA A 31 -1.577 -9.908 5.702 1.00 0.26 O ATOM 496 CB ALA A 31 0.856 -11.305 4.039 1.00 0.25 C ATOM 0 H ALA A 31 0.759 -9.804 2.076 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.227 -11.192 3.540 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.692 -11.844 4.972 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.069 -12.016 3.241 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.702 -10.627 4.156 1.00 0.25 H new ATOM 502 N ALA A 32 -0.192 -8.345 4.834 1.00 0.18 N ATOM 503 CA ALA A 32 -0.464 -7.334 5.869 1.00 0.20 C ATOM 504 C ALA A 32 -1.951 -6.942 5.917 1.00 0.18 C ATOM 505 O ALA A 32 -2.548 -6.893 6.993 1.00 0.24 O ATOM 506 CB ALA A 32 0.401 -6.099 5.644 1.00 0.21 C ATOM 0 H ALA A 32 0.468 -8.039 4.119 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.212 -7.778 6.832 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.189 -5.360 6.417 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.454 -6.379 5.689 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.180 -5.673 4.665 1.00 0.21 H new ATOM 512 N LEU A 33 -2.548 -6.674 4.745 1.00 0.15 N ATOM 513 CA LEU A 33 -3.973 -6.306 4.671 1.00 0.15 C ATOM 514 C LEU A 33 -4.875 -7.501 5.021 1.00 0.17 C ATOM 515 O LEU A 33 -5.918 -7.336 5.659 1.00 0.21 O ATOM 516 CB LEU A 33 -4.340 -5.735 3.288 1.00 0.21 C ATOM 517 CG LEU A 33 -3.519 -4.509 2.853 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.486 -4.393 1.338 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.075 -3.233 3.476 1.00 0.37 C ATOM 0 H LEU A 33 -2.073 -6.704 3.843 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.143 -5.523 5.410 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.215 -6.520 2.542 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.396 -5.464 3.292 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.498 -4.644 3.209 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.900 -3.519 1.053 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.032 -5.289 0.914 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.503 -4.288 0.959 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.478 -2.380 3.153 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.108 -3.093 3.158 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.037 -3.312 4.562 1.00 0.37 H new ATOM 531 N GLN A 34 -4.443 -8.718 4.670 1.00 0.20 N ATOM 532 CA GLN A 34 -5.197 -9.927 5.028 1.00 0.26 C ATOM 533 C GLN A 34 -5.311 -10.060 6.558 1.00 0.29 C ATOM 534 O GLN A 34 -6.378 -10.387 7.084 1.00 0.38 O ATOM 535 CB GLN A 34 -4.540 -11.178 4.426 1.00 0.29 C ATOM 536 CG GLN A 34 -4.751 -11.315 2.920 1.00 0.33 C ATOM 537 CD GLN A 34 -3.829 -12.339 2.279 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.077 -13.034 2.963 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.890 -12.450 0.961 1.00 0.58 N ATOM 0 H GLN A 34 -3.586 -8.892 4.145 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.201 -9.837 4.614 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.470 -11.152 4.634 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.939 -12.062 4.922 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.786 -11.597 2.729 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.592 -10.346 2.447 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.526 -11.856 0.428 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.301 -13.129 0.479 1.00 0.58 H new ATOM 548 N GLU A 35 -4.227 -9.710 7.264 1.00 0.28 N ATOM 549 CA GLU A 35 -4.204 -9.715 8.732 1.00 0.34 C ATOM 550 C GLU A 35 -5.024 -8.546 9.308 1.00 0.34 C ATOM 551 O GLU A 35 -5.596 -8.662 10.393 1.00 0.45 O ATOM 552 CB GLU A 35 -2.755 -9.628 9.242 1.00 0.37 C ATOM 553 CG GLU A 35 -1.932 -10.887 8.985 1.00 0.65 C ATOM 554 CD GLU A 35 -2.256 -12.015 9.942 1.00 1.20 C ATOM 555 OE1 GLU A 35 -2.474 -11.741 11.139 1.00 1.94 O ATOM 556 OE2 GLU A 35 -2.273 -13.177 9.499 1.00 1.78 O ATOM 0 H GLU A 35 -3.348 -9.418 6.837 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.653 -10.650 9.068 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.263 -8.780 8.765 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.769 -9.427 10.313 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.105 -11.225 7.963 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -0.873 -10.644 9.065 1.00 0.65 H new ATOM 563 N GLN A 36 -5.052 -7.415 8.586 1.00 0.26 N ATOM 564 CA GLN A 36 -5.807 -6.226 9.005 1.00 0.28 C ATOM 565 C GLN A 36 -7.310 -6.516 9.034 1.00 0.30 C ATOM 566 O GLN A 36 -7.960 -6.350 10.064 1.00 0.39 O ATOM 567 CB GLN A 36 -5.518 -5.040 8.067 1.00 0.26 C ATOM 568 CG GLN A 36 -4.138 -4.409 8.270 1.00 0.31 C ATOM 569 CD GLN A 36 -4.173 -3.153 9.131 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.356 -3.225 10.345 1.00 1.42 O ATOM 571 NE2 GLN A 36 -4.000 -1.997 8.505 1.00 0.65 N ATOM 0 H GLN A 36 -4.556 -7.300 7.702 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.485 -5.963 10.013 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.604 -5.377 7.034 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.281 -4.276 8.217 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.476 -5.141 8.733 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.711 -4.163 7.298 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.851 -1.981 7.496 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -4.016 -1.124 9.032 1.00 0.65 H new ATOM 580 N GLY A 37 -7.852 -6.958 7.901 1.00 0.28 N ATOM 581 CA GLY A 37 -9.273 -7.276 7.829 1.00 0.33 C ATOM 582 C GLY A 37 -9.827 -7.221 6.417 1.00 0.34 C ATOM 583 O GLY A 37 -10.974 -6.811 6.221 1.00 0.46 O ATOM 0 H GLY A 37 -7.336 -7.102 7.033 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.437 -8.273 8.238 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.827 -6.579 8.457 1.00 0.33 H new ATOM 587 N PHE A 38 -9.029 -7.653 5.432 1.00 0.30 N ATOM 588 CA PHE A 38 -9.442 -7.625 4.020 1.00 0.34 C ATOM 589 C PHE A 38 -9.304 -9.007 3.375 1.00 0.45 C ATOM 590 O PHE A 38 -8.193 -9.508 3.197 1.00 0.83 O ATOM 591 CB PHE A 38 -8.611 -6.589 3.253 1.00 0.31 C ATOM 592 CG PHE A 38 -8.674 -5.214 3.865 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.717 -4.355 3.567 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.716 -4.805 4.779 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.783 -3.104 4.145 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.778 -3.558 5.359 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.810 -2.706 5.042 1.00 0.29 C ATOM 0 H PHE A 38 -8.092 -8.027 5.586 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.494 -7.342 3.976 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.572 -6.918 3.218 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.964 -6.539 2.223 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.486 -4.667 2.876 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -6.909 -5.474 5.040 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.595 -2.436 3.897 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -7.018 -3.249 6.061 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.860 -1.726 5.494 1.00 0.29 H new ATOM 607 N ASP A 39 -10.446 -9.608 3.025 1.00 0.46 N ATOM 608 CA ASP A 39 -10.486 -10.944 2.398 1.00 0.58 C ATOM 609 C ASP A 39 -10.546 -10.867 0.870 1.00 0.69 C ATOM 610 O ASP A 39 -10.513 -11.890 0.182 1.00 1.55 O ATOM 611 CB ASP A 39 -11.688 -11.735 2.929 1.00 0.72 C ATOM 612 CG ASP A 39 -11.565 -13.233 2.715 1.00 1.53 C ATOM 613 OD1 ASP A 39 -10.584 -13.825 3.198 1.00 2.24 O ATOM 614 OD2 ASP A 39 -12.449 -13.817 2.059 1.00 2.21 O ATOM 0 H ASP A 39 -11.366 -9.190 3.165 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.560 -11.455 2.662 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.803 -11.536 3.994 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.594 -11.378 2.439 1.00 0.72 H new ATOM 619 N ASN A 40 -10.662 -9.654 0.361 1.00 0.95 N ATOM 620 CA ASN A 40 -10.715 -9.392 -1.079 1.00 1.07 C ATOM 621 C ASN A 40 -9.419 -8.713 -1.532 1.00 0.91 C ATOM 622 O ASN A 40 -9.431 -7.570 -2.000 1.00 1.18 O ATOM 623 CB ASN A 40 -11.945 -8.521 -1.410 1.00 1.35 C ATOM 624 CG ASN A 40 -12.333 -8.547 -2.884 1.00 1.76 C ATOM 625 OD1 ASN A 40 -11.608 -9.075 -3.727 1.00 2.30 O ATOM 626 ND2 ASN A 40 -13.486 -7.973 -3.200 1.00 2.30 N ATOM 0 H ASN A 40 -10.723 -8.812 0.933 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.812 -10.335 -1.617 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.792 -8.862 -0.814 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.741 -7.492 -1.115 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -13.800 -7.959 -4.171 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -14.059 -7.546 -2.473 1.00 2.30 H new ATOM 633 N ILE A 41 -8.300 -9.416 -1.353 1.00 0.58 N ATOM 634 CA ILE A 41 -6.977 -8.899 -1.700 1.00 0.44 C ATOM 635 C ILE A 41 -6.110 -10.001 -2.320 1.00 0.39 C ATOM 636 O ILE A 41 -6.236 -11.180 -1.982 1.00 0.62 O ATOM 637 CB ILE A 41 -6.282 -8.281 -0.443 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.482 -6.766 -0.427 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.791 -8.599 -0.360 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.539 -6.018 -1.348 1.00 1.68 C ATOM 0 H ILE A 41 -8.286 -10.359 -0.964 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.100 -8.110 -2.442 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.754 -8.737 0.427 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.510 -6.541 -0.713 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.347 -6.401 0.591 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.370 -8.140 0.535 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.651 -9.679 -0.314 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.285 -8.205 -1.241 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -5.740 -4.949 -1.284 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.509 -6.212 -1.050 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.689 -6.354 -2.374 1.00 1.68 H new ATOM 652 N ASN A 42 -5.228 -9.593 -3.225 1.00 0.33 N ATOM 653 CA ASN A 42 -4.286 -10.501 -3.889 1.00 0.31 C ATOM 654 C ASN A 42 -3.088 -9.702 -4.417 1.00 0.24 C ATOM 655 O ASN A 42 -3.088 -8.465 -4.366 1.00 0.25 O ATOM 656 CB ASN A 42 -4.969 -11.308 -5.023 1.00 0.40 C ATOM 657 CG ASN A 42 -5.636 -10.443 -6.086 1.00 0.48 C ATOM 658 OD1 ASN A 42 -4.966 -9.737 -6.839 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.961 -10.495 -6.153 1.00 0.91 N ATOM 0 H ASN A 42 -5.142 -8.621 -3.523 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.932 -11.228 -3.158 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.224 -11.944 -5.502 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.717 -11.968 -4.585 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.459 -9.937 -6.847 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.481 -11.093 -5.511 1.00 0.91 H new ATOM 666 N GLN A 43 -2.067 -10.404 -4.916 1.00 0.24 N ATOM 667 CA GLN A 43 -0.843 -9.758 -5.425 1.00 0.26 C ATOM 668 C GLN A 43 -1.140 -8.750 -6.547 1.00 0.22 C ATOM 669 O GLN A 43 -0.622 -7.633 -6.535 1.00 0.24 O ATOM 670 CB GLN A 43 0.170 -10.814 -5.909 1.00 0.37 C ATOM 671 CG GLN A 43 1.624 -10.436 -5.627 1.00 0.56 C ATOM 672 CD GLN A 43 2.612 -11.270 -6.422 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.168 -10.816 -7.423 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.823 -12.500 -5.984 1.00 1.43 N ATOM 0 H GLN A 43 -2.059 -11.422 -4.981 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.408 -9.202 -4.594 1.00 0.26 H new ATOM 0 HB2 GLN A 43 -0.050 -11.766 -5.426 1.00 0.37 H new ATOM 0 HB3 GLN A 43 0.043 -10.964 -6.981 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.773 -9.382 -5.862 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.827 -10.557 -4.563 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.340 -12.834 -5.150 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.468 -13.114 -6.480 1.00 1.43 H new ATOM 683 N SER A 44 -2.006 -9.139 -7.485 1.00 0.25 N ATOM 684 CA SER A 44 -2.396 -8.284 -8.605 1.00 0.29 C ATOM 685 C SER A 44 -3.091 -7.000 -8.126 1.00 0.28 C ATOM 686 O SER A 44 -2.773 -5.903 -8.585 1.00 0.34 O ATOM 687 CB SER A 44 -3.310 -9.059 -9.553 1.00 0.36 C ATOM 688 OG SER A 44 -2.965 -10.441 -9.630 1.00 0.83 O ATOM 0 H SER A 44 -2.455 -10.055 -7.489 1.00 0.25 H new ATOM 0 HA SER A 44 -1.490 -7.988 -9.134 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.343 -8.963 -9.218 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.256 -8.617 -10.548 1.00 0.36 H new ATOM 0 HG SER A 44 -3.576 -10.897 -10.246 1.00 0.83 H new ATOM 694 N LYS A 45 -4.017 -7.155 -7.175 1.00 0.27 N ATOM 695 CA LYS A 45 -4.757 -6.028 -6.585 1.00 0.30 C ATOM 696 C LYS A 45 -3.806 -5.046 -5.875 1.00 0.22 C ATOM 697 O LYS A 45 -3.999 -3.831 -5.927 1.00 0.26 O ATOM 698 CB LYS A 45 -5.812 -6.563 -5.595 1.00 0.39 C ATOM 699 CG LYS A 45 -7.000 -5.630 -5.376 1.00 0.64 C ATOM 700 CD LYS A 45 -8.315 -6.402 -5.358 1.00 1.44 C ATOM 701 CE LYS A 45 -9.400 -5.677 -4.569 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.676 -4.317 -5.106 1.00 2.16 N ATOM 0 H LYS A 45 -4.277 -8.063 -6.791 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.256 -5.485 -7.388 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.181 -7.522 -5.959 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.330 -6.750 -4.635 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -6.877 -5.096 -4.434 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.027 -4.880 -6.167 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.656 -6.559 -6.381 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.149 -7.388 -4.923 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.317 -6.266 -4.590 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.096 -5.598 -3.525 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.487 -3.904 -4.604 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -8.840 -3.714 -4.969 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -9.894 -4.382 -6.121 1.00 2.16 H new ATOM 716 N VAL A 46 -2.776 -5.594 -5.227 1.00 0.17 N ATOM 717 CA VAL A 46 -1.749 -4.803 -4.540 1.00 0.15 C ATOM 718 C VAL A 46 -0.850 -4.084 -5.554 1.00 0.15 C ATOM 719 O VAL A 46 -0.622 -2.877 -5.443 1.00 0.20 O ATOM 720 CB VAL A 46 -0.920 -5.708 -3.589 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.423 -5.091 -3.237 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.723 -5.988 -2.318 1.00 0.22 C ATOM 0 H VAL A 46 -2.629 -6.601 -5.163 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.240 -4.040 -3.936 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.717 -6.643 -4.111 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.967 -5.760 -2.570 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.002 -4.936 -4.147 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.265 -4.134 -2.741 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.140 -6.623 -1.652 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.950 -5.047 -1.816 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.653 -6.493 -2.579 1.00 0.22 H new ATOM 732 N SER A 47 -0.384 -4.817 -6.566 1.00 0.17 N ATOM 733 CA SER A 47 0.455 -4.245 -7.624 1.00 0.21 C ATOM 734 C SER A 47 -0.302 -3.164 -8.415 1.00 0.22 C ATOM 735 O SER A 47 0.273 -2.138 -8.803 1.00 0.24 O ATOM 736 CB SER A 47 0.927 -5.361 -8.562 1.00 0.29 C ATOM 737 OG SER A 47 1.999 -6.094 -7.994 1.00 1.26 O ATOM 0 H SER A 47 -0.574 -5.813 -6.677 1.00 0.17 H new ATOM 0 HA SER A 47 1.320 -3.770 -7.161 1.00 0.21 H new ATOM 0 HB2 SER A 47 0.097 -6.034 -8.776 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.242 -4.931 -9.513 1.00 0.29 H new ATOM 0 HG SER A 47 2.278 -6.800 -8.614 1.00 1.26 H new ATOM 743 N ARG A 48 -1.607 -3.381 -8.609 1.00 0.23 N ATOM 744 CA ARG A 48 -2.465 -2.420 -9.308 1.00 0.26 C ATOM 745 C ARG A 48 -2.663 -1.154 -8.471 1.00 0.20 C ATOM 746 O ARG A 48 -2.613 -0.045 -9.000 1.00 0.22 O ATOM 747 CB ARG A 48 -3.821 -3.052 -9.650 1.00 0.32 C ATOM 748 CG ARG A 48 -3.775 -3.937 -10.887 1.00 0.41 C ATOM 749 CD ARG A 48 -5.029 -4.788 -11.015 1.00 1.03 C ATOM 750 NE ARG A 48 -6.249 -3.978 -11.079 1.00 1.58 N ATOM 751 CZ ARG A 48 -7.482 -4.485 -11.022 1.00 2.32 C ATOM 752 NH1 ARG A 48 -7.650 -5.794 -10.878 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.538 -3.684 -11.085 1.00 3.20 N ATOM 0 H ARG A 48 -2.094 -4.219 -8.290 1.00 0.23 H new ATOM 0 HA ARG A 48 -1.969 -2.141 -10.238 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.164 -3.643 -8.801 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.555 -2.261 -9.804 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.664 -3.315 -11.776 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -2.899 -4.584 -10.840 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -4.957 -5.404 -11.912 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.092 -5.468 -10.166 1.00 1.03 H new ATOM 0 HE ARG A 48 -6.150 -2.967 -11.173 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -6.838 -6.408 -10.811 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -8.591 -6.186 -10.834 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.409 -2.676 -11.177 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -9.479 -4.076 -11.041 1.00 3.20 H new ATOM 767 N MET A 49 -2.840 -1.325 -7.156 1.00 0.17 N ATOM 768 CA MET A 49 -2.995 -0.190 -6.239 1.00 0.16 C ATOM 769 C MET A 49 -1.692 0.616 -6.135 1.00 0.13 C ATOM 770 O MET A 49 -1.731 1.845 -6.049 1.00 0.14 O ATOM 771 CB MET A 49 -3.457 -0.663 -4.851 1.00 0.18 C ATOM 772 CG MET A 49 -4.965 -0.836 -4.746 1.00 0.27 C ATOM 773 SD MET A 49 -5.536 -0.996 -3.046 1.00 1.49 S ATOM 774 CE MET A 49 -5.064 -2.680 -2.673 1.00 2.00 C ATOM 0 H MET A 49 -2.879 -2.238 -6.703 1.00 0.17 H new ATOM 0 HA MET A 49 -3.765 0.465 -6.646 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.972 -1.611 -4.618 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.128 0.056 -4.101 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.457 0.019 -5.210 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.264 -1.720 -5.309 1.00 0.27 H new ATOM 0 HE1 MET A 49 -4.864 -2.774 -1.606 1.00 2.00 H new ATOM 0 HE2 MET A 49 -5.873 -3.355 -2.951 1.00 2.00 H new ATOM 0 HE3 MET A 49 -4.166 -2.939 -3.235 1.00 2.00 H new ATOM 784 N LEU A 50 -0.541 -0.066 -6.219 1.00 0.13 N ATOM 785 CA LEU A 50 0.767 0.608 -6.209 1.00 0.14 C ATOM 786 C LEU A 50 0.891 1.545 -7.421 1.00 0.17 C ATOM 787 O LEU A 50 1.267 2.708 -7.285 1.00 0.21 O ATOM 788 CB LEU A 50 1.919 -0.419 -6.224 1.00 0.18 C ATOM 789 CG LEU A 50 2.313 -0.980 -4.850 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.804 -2.420 -4.967 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.358 -0.112 -4.170 1.00 0.32 C ATOM 0 H LEU A 50 -0.488 -1.082 -6.295 1.00 0.13 H new ATOM 0 HA LEU A 50 0.837 1.193 -5.292 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.635 -1.250 -6.870 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.795 0.049 -6.673 1.00 0.18 H new ATOM 0 HG LEU A 50 1.418 -0.972 -4.228 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.076 -2.793 -3.980 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.012 -3.042 -5.384 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.675 -2.455 -5.621 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.612 -0.540 -3.200 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.252 -0.065 -4.791 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.961 0.893 -4.030 1.00 0.32 H new ATOM 803 N THR A 51 0.507 1.039 -8.592 1.00 0.19 N ATOM 804 CA THR A 51 0.533 1.820 -9.831 1.00 0.23 C ATOM 805 C THR A 51 -0.557 2.916 -9.823 1.00 0.24 C ATOM 806 O THR A 51 -0.277 4.084 -10.110 1.00 0.32 O ATOM 807 CB THR A 51 0.359 0.880 -11.040 1.00 0.28 C ATOM 808 OG1 THR A 51 1.185 -0.278 -10.899 1.00 0.35 O ATOM 809 CG2 THR A 51 0.691 1.533 -12.371 1.00 0.34 C ATOM 0 H THR A 51 0.171 0.083 -8.710 1.00 0.19 H new ATOM 0 HA THR A 51 1.498 2.321 -9.908 1.00 0.23 H new ATOM 0 HB THR A 51 -0.698 0.613 -11.048 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.753 -0.916 -10.293 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.546 0.813 -13.176 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.037 2.390 -12.529 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.729 1.865 -12.364 1.00 0.34 H new ATOM 817 N LYS A 52 -1.780 2.538 -9.425 1.00 0.20 N ATOM 818 CA LYS A 52 -2.924 3.462 -9.350 1.00 0.22 C ATOM 819 C LYS A 52 -2.642 4.650 -8.420 1.00 0.24 C ATOM 820 O LYS A 52 -2.795 5.807 -8.815 1.00 0.32 O ATOM 821 CB LYS A 52 -4.172 2.700 -8.869 1.00 0.22 C ATOM 822 CG LYS A 52 -5.443 3.552 -8.796 1.00 0.32 C ATOM 823 CD LYS A 52 -5.903 3.753 -7.353 1.00 0.46 C ATOM 824 CE LYS A 52 -7.326 4.296 -7.277 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.475 5.597 -7.985 1.00 1.23 N ATOM 0 H LYS A 52 -2.006 1.583 -9.146 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.097 3.863 -10.349 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.351 1.859 -9.539 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.971 2.284 -7.882 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.259 4.522 -9.258 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.237 3.072 -9.368 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.848 2.804 -6.820 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -5.225 4.442 -6.849 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -8.013 3.569 -7.710 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.610 4.420 -6.232 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.424 5.983 -7.806 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.758 6.266 -7.637 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.347 5.453 -9.007 1.00 1.23 H new ATOM 839 N PHE A 53 -2.202 4.354 -7.196 1.00 0.23 N ATOM 840 CA PHE A 53 -1.898 5.393 -6.202 1.00 0.27 C ATOM 841 C PHE A 53 -0.555 6.099 -6.480 1.00 0.31 C ATOM 842 O PHE A 53 -0.229 7.091 -5.826 1.00 0.49 O ATOM 843 CB PHE A 53 -1.892 4.782 -4.786 1.00 0.25 C ATOM 844 CG PHE A 53 -3.249 4.326 -4.305 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.344 5.177 -4.340 1.00 1.24 C ATOM 846 CD2 PHE A 53 -3.426 3.047 -3.803 1.00 1.13 C ATOM 847 CE1 PHE A 53 -5.583 4.754 -3.898 1.00 1.27 C ATOM 848 CE2 PHE A 53 -4.658 2.621 -3.359 1.00 1.13 C ATOM 849 CZ PHE A 53 -5.739 3.470 -3.408 1.00 0.37 C ATOM 0 H PHE A 53 -2.047 3.402 -6.865 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.680 6.149 -6.274 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.209 3.933 -4.771 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.499 5.519 -4.086 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -4.227 6.182 -4.717 1.00 1.24 H new ATOM 0 HD2 PHE A 53 -2.584 2.373 -3.759 1.00 1.13 H new ATOM 0 HE1 PHE A 53 -6.428 5.425 -3.935 1.00 1.27 H new ATOM 0 HE2 PHE A 53 -4.775 1.620 -2.972 1.00 1.13 H new ATOM 0 HZ PHE A 53 -6.707 3.135 -3.065 1.00 0.37 H new ATOM 859 N GLY A 54 0.219 5.591 -7.450 1.00 0.27 N ATOM 860 CA GLY A 54 1.510 6.194 -7.785 1.00 0.32 C ATOM 861 C GLY A 54 2.553 5.986 -6.702 1.00 0.28 C ATOM 862 O GLY A 54 3.080 6.949 -6.137 1.00 0.32 O ATOM 0 H GLY A 54 -0.026 4.773 -8.009 1.00 0.27 H new ATOM 0 HA2 GLY A 54 1.873 5.768 -8.720 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.375 7.262 -7.953 1.00 0.32 H new ATOM 866 N ALA A 55 2.829 4.723 -6.387 1.00 0.25 N ATOM 867 CA ALA A 55 3.783 4.365 -5.332 1.00 0.24 C ATOM 868 C ALA A 55 5.235 4.512 -5.792 1.00 0.25 C ATOM 869 O ALA A 55 5.563 4.257 -6.955 1.00 0.43 O ATOM 870 CB ALA A 55 3.528 2.941 -4.858 1.00 0.30 C ATOM 0 H ALA A 55 2.402 3.921 -6.851 1.00 0.25 H new ATOM 0 HA ALA A 55 3.630 5.059 -4.506 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.242 2.685 -4.075 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.514 2.865 -4.465 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.645 2.252 -5.695 1.00 0.30 H new ATOM 876 N VAL A 56 6.093 4.896 -4.848 1.00 0.22 N ATOM 877 CA VAL A 56 7.528 5.062 -5.085 1.00 0.26 C ATOM 878 C VAL A 56 8.331 4.136 -4.157 1.00 0.26 C ATOM 879 O VAL A 56 7.794 3.611 -3.182 1.00 0.39 O ATOM 880 CB VAL A 56 7.956 6.547 -4.879 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.105 7.474 -5.744 1.00 0.55 C ATOM 882 CG2 VAL A 56 7.849 6.972 -3.414 1.00 0.44 C ATOM 0 H VAL A 56 5.811 5.102 -3.890 1.00 0.22 H new ATOM 0 HA VAL A 56 7.739 4.789 -6.119 1.00 0.26 H new ATOM 0 HB VAL A 56 9.001 6.625 -5.180 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.418 8.506 -5.587 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.233 7.211 -6.794 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.056 7.367 -5.469 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.156 8.013 -3.314 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.818 6.864 -3.078 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.497 6.342 -2.804 1.00 0.44 H new ATOM 892 N ARG A 57 9.599 3.903 -4.485 1.00 0.39 N ATOM 893 CA ARG A 57 10.472 3.041 -3.673 1.00 0.41 C ATOM 894 C ARG A 57 11.652 3.851 -3.127 1.00 0.46 C ATOM 895 O ARG A 57 12.225 4.678 -3.844 1.00 0.58 O ATOM 896 CB ARG A 57 10.971 1.851 -4.509 1.00 0.48 C ATOM 897 CG ARG A 57 9.852 0.967 -5.052 1.00 0.65 C ATOM 898 CD ARG A 57 10.334 -0.454 -5.348 1.00 0.87 C ATOM 899 NE ARG A 57 11.007 -1.067 -4.194 1.00 0.83 N ATOM 900 CZ ARG A 57 11.455 -2.327 -4.165 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.289 -3.115 -5.218 1.00 1.87 N ATOM 902 NH2 ARG A 57 12.065 -2.798 -3.085 1.00 1.34 N ATOM 0 H ARG A 57 10.052 4.298 -5.309 1.00 0.39 H new ATOM 0 HA ARG A 57 9.900 2.653 -2.830 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.561 2.228 -5.344 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.637 1.243 -3.897 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.037 0.930 -4.329 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.450 1.410 -5.963 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.483 -1.070 -5.639 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.018 -0.434 -6.196 1.00 0.87 H new ATOM 0 HE ARG A 57 11.141 -0.494 -3.361 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.819 -2.761 -6.051 1.00 1.87 H new ATOM 0 HH12 ARG A 57 11.631 -4.076 -5.195 1.00 1.87 H new ATOM 0 HH21 ARG A 57 12.195 -2.198 -2.270 1.00 1.34 H new ATOM 0 HH22 ARG A 57 12.404 -3.760 -3.070 1.00 1.34 H new ATOM 916 N THR A 58 11.994 3.649 -1.851 1.00 0.44 N ATOM 917 CA THR A 58 13.096 4.404 -1.236 1.00 0.54 C ATOM 918 C THR A 58 13.640 3.706 0.017 1.00 0.50 C ATOM 919 O THR A 58 13.035 2.764 0.534 1.00 0.44 O ATOM 920 CB THR A 58 12.635 5.841 -0.902 1.00 0.69 C ATOM 921 OG1 THR A 58 13.738 6.733 -0.898 1.00 1.32 O ATOM 922 CG2 THR A 58 11.931 5.984 0.438 1.00 1.17 C ATOM 0 H THR A 58 11.535 2.982 -1.231 1.00 0.44 H new ATOM 0 HA THR A 58 13.911 4.450 -1.959 1.00 0.54 H new ATOM 0 HB THR A 58 11.917 6.083 -1.685 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.426 7.638 -0.686 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.643 7.024 0.589 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.040 5.356 0.450 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.604 5.674 1.237 1.00 1.17 H new ATOM 930 N ARG A 59 14.791 4.183 0.504 1.00 0.59 N ATOM 931 CA ARG A 59 15.418 3.639 1.710 1.00 0.63 C ATOM 932 C ARG A 59 14.757 4.213 2.969 1.00 0.69 C ATOM 933 O ARG A 59 14.623 5.431 3.111 1.00 0.83 O ATOM 934 CB ARG A 59 16.928 3.939 1.711 1.00 0.78 C ATOM 935 CG ARG A 59 17.780 2.748 1.287 1.00 1.38 C ATOM 936 CD ARG A 59 19.234 2.896 1.715 1.00 1.32 C ATOM 937 NE ARG A 59 19.911 3.986 1.006 1.00 1.45 N ATOM 938 CZ ARG A 59 21.208 3.993 0.689 1.00 1.72 C ATOM 939 NH1 ARG A 59 21.981 2.956 0.992 1.00 2.35 N ATOM 940 NH2 ARG A 59 21.719 5.035 0.051 1.00 2.08 N ATOM 0 H ARG A 59 15.309 4.950 0.076 1.00 0.59 H new ATOM 0 HA ARG A 59 15.278 2.558 1.712 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.126 4.775 1.040 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.228 4.254 2.710 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.367 1.837 1.719 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.732 2.637 0.204 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.278 3.080 2.788 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.763 1.961 1.530 1.00 1.32 H new ATOM 0 HE ARG A 59 19.352 4.796 0.736 1.00 1.45 H new ATOM 0 HH11 ARG A 59 21.585 2.147 1.470 1.00 2.35 H new ATOM 0 HH12 ARG A 59 22.971 2.969 0.746 1.00 2.35 H new ATOM 0 HH21 ARG A 59 21.123 5.825 -0.195 1.00 2.08 H new ATOM 0 HH22 ARG A 59 22.709 5.047 -0.194 1.00 2.08 H new ATOM 954 N ASN A 60 14.346 3.324 3.879 1.00 0.68 N ATOM 955 CA ASN A 60 13.693 3.729 5.133 1.00 0.81 C ATOM 956 C ASN A 60 14.723 3.987 6.246 1.00 0.95 C ATOM 957 O ASN A 60 15.926 4.093 5.984 1.00 1.04 O ATOM 958 CB ASN A 60 12.635 2.680 5.563 1.00 0.82 C ATOM 959 CG ASN A 60 13.207 1.352 6.057 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.409 1.096 5.971 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.341 0.504 6.602 1.00 0.83 N ATOM 0 H ASN A 60 14.453 2.315 3.772 1.00 0.68 H new ATOM 0 HA ASN A 60 13.175 4.671 4.955 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.019 3.110 6.353 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.976 2.483 4.717 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.665 -0.392 6.966 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.352 0.749 6.656 1.00 0.83 H new ATOM 968 N ALA A 61 14.241 4.058 7.492 1.00 1.04 N ATOM 969 CA ALA A 61 15.096 4.320 8.660 1.00 1.20 C ATOM 970 C ALA A 61 16.186 3.249 8.862 1.00 1.20 C ATOM 971 O ALA A 61 17.180 3.507 9.540 1.00 1.38 O ATOM 972 CB ALA A 61 14.234 4.442 9.918 1.00 1.32 C ATOM 0 H ALA A 61 13.254 3.937 7.720 1.00 1.04 H new ATOM 0 HA ALA A 61 15.615 5.260 8.471 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.873 4.636 10.780 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.528 5.264 9.797 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.686 3.513 10.075 1.00 1.32 H new ATOM 978 N LYS A 62 15.978 2.044 8.311 1.00 1.07 N ATOM 979 CA LYS A 62 16.950 0.949 8.440 1.00 1.12 C ATOM 980 C LYS A 62 17.693 0.672 7.129 1.00 1.01 C ATOM 981 O LYS A 62 18.221 -0.427 6.930 1.00 1.02 O ATOM 982 CB LYS A 62 16.263 -0.336 8.916 1.00 1.21 C ATOM 983 CG LYS A 62 15.863 -0.312 10.388 1.00 1.40 C ATOM 984 CD LYS A 62 14.531 0.401 10.615 1.00 2.00 C ATOM 985 CE LYS A 62 13.955 0.088 11.991 1.00 2.34 C ATOM 986 NZ LYS A 62 13.220 -1.206 12.011 1.00 2.62 N ATOM 0 H LYS A 62 15.146 1.803 7.772 1.00 1.07 H new ATOM 0 HA LYS A 62 17.682 1.270 9.181 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.373 -0.507 8.310 1.00 1.21 H new ATOM 0 HB3 LYS A 62 16.932 -1.179 8.745 1.00 1.21 H new ATOM 0 HG2 LYS A 62 15.794 -1.334 10.760 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.642 0.185 10.966 1.00 1.40 H new ATOM 0 HD2 LYS A 62 14.672 1.477 10.515 1.00 2.00 H new ATOM 0 HD3 LYS A 62 13.820 0.100 9.845 1.00 2.00 H new ATOM 0 HE2 LYS A 62 14.762 0.057 12.723 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.282 0.891 12.293 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 12.846 -1.378 12.966 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 12.433 -1.169 11.332 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 13.867 -1.977 11.749 1.00 2.62 H new ATOM 1000 N MET A 63 17.759 1.674 6.252 1.00 0.97 N ATOM 1001 CA MET A 63 18.489 1.569 4.984 1.00 0.94 C ATOM 1002 C MET A 63 17.893 0.512 4.035 1.00 0.80 C ATOM 1003 O MET A 63 18.551 0.098 3.080 1.00 0.86 O ATOM 1004 CB MET A 63 19.986 1.265 5.232 1.00 1.12 C ATOM 1005 CG MET A 63 20.552 1.839 6.523 1.00 1.30 C ATOM 1006 SD MET A 63 20.174 3.594 6.744 1.00 2.18 S ATOM 1007 CE MET A 63 21.683 4.349 6.153 1.00 3.12 C ATOM 0 H MET A 63 17.311 2.579 6.398 1.00 0.97 H new ATOM 0 HA MET A 63 18.390 2.538 4.496 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.126 0.184 5.240 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.564 1.655 4.394 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.154 1.278 7.368 1.00 1.30 H new ATOM 0 HG3 MET A 63 21.633 1.702 6.531 1.00 1.30 H new ATOM 0 HE1 MET A 63 21.601 5.433 6.227 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.522 4.006 6.758 1.00 3.12 H new ATOM 0 HE3 MET A 63 21.847 4.068 5.113 1.00 3.12 H new ATOM 1017 N GLU A 64 16.654 0.087 4.296 1.00 0.73 N ATOM 1018 CA GLU A 64 15.986 -0.918 3.468 1.00 0.64 C ATOM 1019 C GLU A 64 15.195 -0.258 2.337 1.00 0.52 C ATOM 1020 O GLU A 64 14.345 0.598 2.592 1.00 0.49 O ATOM 1021 CB GLU A 64 15.040 -1.771 4.326 1.00 0.70 C ATOM 1022 CG GLU A 64 15.704 -2.389 5.557 1.00 0.88 C ATOM 1023 CD GLU A 64 15.074 -3.704 5.965 1.00 1.35 C ATOM 1024 OE1 GLU A 64 15.021 -4.623 5.125 1.00 2.03 O ATOM 1025 OE2 GLU A 64 14.628 -3.817 7.124 1.00 1.79 O ATOM 0 H GLU A 64 16.092 0.425 5.077 1.00 0.73 H new ATOM 0 HA GLU A 64 16.754 -1.557 3.031 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.203 -1.153 4.649 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.627 -2.569 3.709 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.763 -2.547 5.352 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.641 -1.688 6.389 1.00 0.88 H new ATOM 1032 N MET A 65 15.463 -0.674 1.093 1.00 0.52 N ATOM 1033 CA MET A 65 14.749 -0.145 -0.076 1.00 0.48 C ATOM 1034 C MET A 65 13.318 -0.673 -0.104 1.00 0.43 C ATOM 1035 O MET A 65 13.031 -1.705 -0.717 1.00 0.62 O ATOM 1036 CB MET A 65 15.471 -0.525 -1.373 1.00 0.58 C ATOM 1037 CG MET A 65 16.903 -0.021 -1.433 1.00 0.71 C ATOM 1038 SD MET A 65 17.391 0.515 -3.085 1.00 1.38 S ATOM 1039 CE MET A 65 16.963 2.256 -3.023 1.00 1.18 C ATOM 0 H MET A 65 16.169 -1.375 0.870 1.00 0.52 H new ATOM 0 HA MET A 65 14.727 0.942 0.002 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.470 -1.610 -1.477 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.916 -0.123 -2.221 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.019 0.810 -0.738 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.575 -0.812 -1.100 1.00 0.71 H new ATOM 0 HE1 MET A 65 17.207 2.725 -3.976 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.895 2.362 -2.830 1.00 1.18 H new ATOM 0 HE3 MET A 65 17.526 2.741 -2.225 1.00 1.18 H new ATOM 1049 N VAL A 66 12.438 0.021 0.601 1.00 0.32 N ATOM 1050 CA VAL A 66 11.041 -0.385 0.726 1.00 0.28 C ATOM 1051 C VAL A 66 10.101 0.503 -0.088 1.00 0.25 C ATOM 1052 O VAL A 66 10.512 1.492 -0.701 1.00 0.30 O ATOM 1053 CB VAL A 66 10.581 -0.396 2.213 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.313 -1.471 3.008 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.776 0.968 2.869 1.00 0.31 C ATOM 0 H VAL A 66 12.668 0.879 1.102 1.00 0.32 H new ATOM 0 HA VAL A 66 10.986 -1.397 0.326 1.00 0.28 H new ATOM 0 HB VAL A 66 9.516 -0.627 2.218 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.971 -1.455 4.043 1.00 0.32 H new ATOM 0 HG12 VAL A 66 11.107 -2.449 2.573 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.386 -1.279 2.977 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.444 0.924 3.906 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.831 1.240 2.837 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.192 1.716 2.333 1.00 0.31 H new ATOM 1065 N TYR A 67 8.834 0.107 -0.100 1.00 0.23 N ATOM 1066 CA TYR A 67 7.780 0.845 -0.775 1.00 0.22 C ATOM 1067 C TYR A 67 7.326 2.026 0.072 1.00 0.23 C ATOM 1068 O TYR A 67 7.310 1.962 1.305 1.00 0.36 O ATOM 1069 CB TYR A 67 6.569 -0.067 -1.054 1.00 0.22 C ATOM 1070 CG TYR A 67 6.548 -0.662 -2.437 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.770 0.127 -3.556 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.270 -2.009 -2.625 1.00 1.16 C ATOM 1073 CE1 TYR A 67 6.749 -0.409 -4.823 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.239 -2.561 -3.889 1.00 1.13 C ATOM 1075 CZ TYR A 67 6.481 -1.757 -4.991 1.00 0.26 C ATOM 1076 OH TYR A 67 6.453 -2.295 -6.257 1.00 0.32 O ATOM 0 H TYR A 67 8.509 -0.742 0.363 1.00 0.23 H new ATOM 0 HA TYR A 67 8.183 1.209 -1.720 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.562 -0.876 -0.323 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.654 0.507 -0.904 1.00 0.22 H new ATOM 0 HD1 TYR A 67 6.963 1.182 -3.430 1.00 1.15 H new ATOM 0 HD2 TYR A 67 6.075 -2.635 -1.767 1.00 1.16 H new ATOM 0 HE1 TYR A 67 6.940 0.218 -5.681 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.028 -3.612 -4.018 1.00 1.13 H new ATOM 0 HH TYR A 67 6.252 -3.253 -6.201 1.00 0.32 H new ATOM 1086 N CYS A 68 6.891 3.067 -0.609 1.00 0.17 N ATOM 1087 CA CYS A 68 6.385 4.268 0.030 1.00 0.17 C ATOM 1088 C CYS A 68 5.481 5.023 -0.938 1.00 0.20 C ATOM 1089 O CYS A 68 5.392 4.684 -2.122 1.00 0.27 O ATOM 1090 CB CYS A 68 7.547 5.163 0.503 1.00 0.16 C ATOM 1091 SG CYS A 68 8.896 5.340 -0.690 1.00 1.61 S ATOM 0 H CYS A 68 6.878 3.105 -1.628 1.00 0.17 H new ATOM 0 HA CYS A 68 5.803 3.984 0.907 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.154 6.153 0.737 1.00 0.16 H new ATOM 0 HB3 CYS A 68 7.950 4.753 1.429 1.00 0.16 H new ATOM 0 HG CYS A 68 8.696 4.537 -1.693 1.00 1.61 H new ATOM 1097 N LEU A 69 4.784 6.019 -0.423 1.00 0.21 N ATOM 1098 CA LEU A 69 3.929 6.865 -1.241 1.00 0.25 C ATOM 1099 C LEU A 69 4.251 8.318 -0.962 1.00 0.30 C ATOM 1100 O LEU A 69 4.819 8.650 0.086 1.00 0.41 O ATOM 1101 CB LEU A 69 2.436 6.607 -0.951 1.00 0.36 C ATOM 1102 CG LEU A 69 1.769 5.567 -1.851 1.00 0.48 C ATOM 1103 CD1 LEU A 69 0.486 5.060 -1.211 1.00 0.61 C ATOM 1104 CD2 LEU A 69 1.483 6.091 -3.246 1.00 0.94 C ATOM 0 H LEU A 69 4.793 6.265 0.567 1.00 0.21 H new ATOM 0 HA LEU A 69 4.117 6.629 -2.288 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.334 6.286 0.086 1.00 0.36 H new ATOM 0 HB3 LEU A 69 1.895 7.548 -1.048 1.00 0.36 H new ATOM 0 HG LEU A 69 2.477 4.745 -1.958 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.022 4.320 -1.863 1.00 0.61 H new ATOM 0 HD12 LEU A 69 0.716 4.602 -0.249 1.00 0.61 H new ATOM 0 HD13 LEU A 69 -0.200 5.894 -1.062 1.00 0.61 H new ATOM 0 HD21 LEU A 69 1.010 5.308 -3.839 1.00 0.94 H new ATOM 0 HD22 LEU A 69 0.816 6.951 -3.182 1.00 0.94 H new ATOM 0 HD23 LEU A 69 2.417 6.391 -3.721 1.00 0.94 H new ATOM 1116 N PRO A 70 3.812 9.208 -1.859 1.00 0.37 N ATOM 1117 CA PRO A 70 3.967 10.646 -1.671 1.00 0.51 C ATOM 1118 C PRO A 70 3.159 11.146 -0.460 1.00 0.71 C ATOM 1119 O PRO A 70 2.793 10.386 0.449 1.00 1.00 O ATOM 1120 CB PRO A 70 3.421 11.272 -2.978 1.00 0.70 C ATOM 1121 CG PRO A 70 2.856 10.158 -3.808 1.00 0.64 C ATOM 1122 CD PRO A 70 3.116 8.852 -3.104 1.00 0.41 C ATOM 0 HA PRO A 70 5.004 10.917 -1.475 1.00 0.51 H new ATOM 0 HB2 PRO A 70 2.653 12.013 -2.757 1.00 0.70 H new ATOM 0 HB3 PRO A 70 4.215 11.788 -3.518 1.00 0.70 H new ATOM 0 HG2 PRO A 70 1.786 10.302 -3.955 1.00 0.64 H new ATOM 0 HG3 PRO A 70 3.315 10.153 -4.796 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.184 8.326 -2.896 1.00 0.41 H new ATOM 0 HD3 PRO A 70 3.726 8.190 -3.719 1.00 0.41 H new