USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.23 X(o=-0.23,f=-0.058) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 79:sc= 1 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0566) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 51.827 8.338 3.097 1.00 0.00 N ATOM 138 CA GLU A 10 52.883 7.361 3.322 1.00 0.00 C ATOM 139 C GLU A 10 52.609 6.475 4.527 1.00 0.00 C ATOM 140 O GLU A 10 52.783 5.260 4.464 1.00 0.00 O ATOM 141 CB GLU A 10 54.272 8.038 3.468 1.00 0.00 C ATOM 142 CG GLU A 10 55.472 7.054 3.566 1.00 0.00 C ATOM 143 CD GLU A 10 55.707 6.288 2.258 1.00 0.00 C ATOM 144 OE1 GLU A 10 55.637 5.035 2.278 1.00 0.00 O ATOM 145 OE2 GLU A 10 55.974 6.971 1.234 1.00 0.00 O ATOM 0 HA GLU A 10 52.896 6.726 2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 10 54.430 8.697 2.615 1.00 0.00 H new ATOM 0 HB3 GLU A 10 54.262 8.666 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.373 7.609 3.826 1.00 0.00 H new ATOM 0 HG3 GLU A 10 55.291 6.344 4.373 1.00 0.00 H new ATOM 152 N ARG A 11 52.140 7.060 5.656 1.00 0.00 N ATOM 153 CA ARG A 11 51.796 6.324 6.863 1.00 0.00 C ATOM 154 C ARG A 11 50.661 5.334 6.616 1.00 0.00 C ATOM 155 O ARG A 11 50.739 4.167 7.002 1.00 0.00 O ATOM 156 CB ARG A 11 51.405 7.306 7.995 1.00 0.00 C ATOM 157 CG ARG A 11 51.122 6.649 9.359 1.00 0.00 C ATOM 158 CD ARG A 11 50.667 7.644 10.441 1.00 0.00 C ATOM 159 NE ARG A 11 51.725 8.681 10.703 1.00 0.00 N ATOM 160 CZ ARG A 11 52.740 8.508 11.604 1.00 0.00 C ATOM 161 NH1 ARG A 11 53.585 9.548 11.862 1.00 0.00 N ATOM 162 NH2 ARG A 11 52.903 7.317 12.245 1.00 0.00 N ATOM 0 H ARG A 11 51.994 8.066 5.739 1.00 0.00 H new ATOM 0 HA ARG A 11 52.676 5.755 7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.208 8.033 8.118 1.00 0.00 H new ATOM 0 HB3 ARG A 11 50.519 7.860 7.685 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.354 5.886 9.233 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.023 6.140 9.701 1.00 0.00 H new ATOM 0 HD2 ARG A 11 49.745 8.132 10.126 1.00 0.00 H new ATOM 0 HD3 ARG A 11 50.444 7.107 11.363 1.00 0.00 H new ATOM 0 HE ARG A 11 51.684 9.557 10.183 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.456 10.441 11.385 1.00 0.00 H new ATOM 0 HH12 ARG A 11 54.346 9.433 12.531 1.00 0.00 H new ATOM 0 HH21 ARG A 11 52.265 6.544 12.055 1.00 0.00 H new ATOM 0 HH22 ARG A 11 53.663 7.198 12.915 1.00 0.00 H new ATOM 176 N THR A 12 49.605 5.785 5.887 1.00 0.00 N ATOM 177 CA THR A 12 48.477 4.969 5.444 1.00 0.00 C ATOM 178 C THR A 12 48.933 3.862 4.514 1.00 0.00 C ATOM 179 O THR A 12 48.549 2.710 4.684 1.00 0.00 O ATOM 180 CB THR A 12 47.382 5.773 4.748 1.00 0.00 C ATOM 181 OG1 THR A 12 46.871 6.772 5.621 1.00 0.00 O ATOM 182 CG2 THR A 12 46.186 4.894 4.331 1.00 0.00 C ATOM 0 H THR A 12 49.527 6.758 5.590 1.00 0.00 H new ATOM 0 HA THR A 12 48.054 4.547 6.356 1.00 0.00 H new ATOM 0 HB THR A 12 47.845 6.209 3.863 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.171 7.281 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 12 45.434 5.512 3.840 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.526 4.120 3.642 1.00 0.00 H new ATOM 0 HG23 THR A 12 45.752 4.428 5.215 1.00 0.00 H new ATOM 190 N LEU A 13 49.821 4.166 3.536 1.00 0.00 N ATOM 191 CA LEU A 13 50.388 3.181 2.632 1.00 0.00 C ATOM 192 C LEU A 13 51.185 2.096 3.339 1.00 0.00 C ATOM 193 O LEU A 13 50.968 0.913 3.074 1.00 0.00 O ATOM 194 CB LEU A 13 51.288 3.897 1.588 1.00 0.00 C ATOM 195 CG LEU A 13 52.023 2.991 0.575 1.00 0.00 C ATOM 196 CD1 LEU A 13 51.059 2.153 -0.273 1.00 0.00 C ATOM 197 CD2 LEU A 13 52.945 3.825 -0.332 1.00 0.00 C ATOM 0 H LEU A 13 50.155 5.114 3.365 1.00 0.00 H new ATOM 0 HA LEU A 13 49.551 2.681 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.670 4.601 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.034 4.483 2.125 1.00 0.00 H new ATOM 0 HG LEU A 13 52.627 2.295 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 13 51.628 1.535 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 13 50.464 1.513 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 13 50.398 2.814 -0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 53.453 3.168 -1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 13 52.351 4.556 -0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 13 53.685 4.343 0.279 1.00 0.00 H new ATOM 209 N VAL A 14 52.078 2.461 4.294 1.00 0.00 N ATOM 210 CA VAL A 14 52.867 1.495 5.047 1.00 0.00 C ATOM 211 C VAL A 14 52.004 0.588 5.915 1.00 0.00 C ATOM 212 O VAL A 14 52.169 -0.632 5.881 1.00 0.00 O ATOM 213 CB VAL A 14 53.956 2.171 5.889 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.668 1.167 6.825 1.00 0.00 C ATOM 215 CG2 VAL A 14 54.992 2.808 4.940 1.00 0.00 C ATOM 0 H VAL A 14 52.259 3.431 4.551 1.00 0.00 H new ATOM 0 HA VAL A 14 53.358 0.867 4.304 1.00 0.00 H new ATOM 0 HB VAL A 14 53.484 2.929 6.514 1.00 0.00 H new ATOM 0 HG11 VAL A 14 55.432 1.687 7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.940 0.722 7.503 1.00 0.00 H new ATOM 0 HG13 VAL A 14 55.135 0.383 6.229 1.00 0.00 H new ATOM 0 HG21 VAL A 14 55.773 3.293 5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.436 2.034 4.314 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.500 3.548 4.309 1.00 0.00 H new ATOM 225 N ARG A 15 51.023 1.128 6.686 1.00 0.00 N ATOM 226 CA ARG A 15 50.156 0.265 7.472 1.00 0.00 C ATOM 227 C ARG A 15 49.213 -0.582 6.627 1.00 0.00 C ATOM 228 O ARG A 15 49.019 -1.758 6.928 1.00 0.00 O ATOM 229 CB ARG A 15 49.388 1.045 8.584 1.00 0.00 C ATOM 230 CG ARG A 15 48.327 2.082 8.167 1.00 0.00 C ATOM 231 CD ARG A 15 46.892 1.531 8.160 1.00 0.00 C ATOM 232 NE ARG A 15 45.959 2.675 7.887 1.00 0.00 N ATOM 233 CZ ARG A 15 44.607 2.576 8.062 1.00 0.00 C ATOM 234 NH1 ARG A 15 44.050 1.395 8.450 1.00 0.00 N ATOM 235 NH2 ARG A 15 43.827 3.674 7.850 1.00 0.00 N ATOM 0 H ARG A 15 50.831 2.126 6.768 1.00 0.00 H new ATOM 0 HA ARG A 15 50.827 -0.435 7.970 1.00 0.00 H new ATOM 0 HB2 ARG A 15 48.898 0.311 9.223 1.00 0.00 H new ATOM 0 HB3 ARG A 15 50.128 1.559 9.198 1.00 0.00 H new ATOM 0 HG2 ARG A 15 48.377 2.933 8.847 1.00 0.00 H new ATOM 0 HG3 ARG A 15 48.568 2.455 7.172 1.00 0.00 H new ATOM 0 HD2 ARG A 15 46.783 0.760 7.397 1.00 0.00 H new ATOM 0 HD3 ARG A 15 46.657 1.067 9.118 1.00 0.00 H new ATOM 0 HE ARG A 15 46.348 3.559 7.559 1.00 0.00 H new ATOM 0 HH11 ARG A 15 44.642 0.580 8.611 1.00 0.00 H new ATOM 0 HH12 ARG A 15 43.041 1.325 8.579 1.00 0.00 H new ATOM 0 HH21 ARG A 15 44.254 4.555 7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 15 42.817 3.614 7.977 1.00 0.00 H new ATOM 249 N LYS A 16 48.649 -0.042 5.514 1.00 0.00 N ATOM 250 CA LYS A 16 47.731 -0.772 4.654 1.00 0.00 C ATOM 251 C LYS A 16 48.382 -1.979 3.994 1.00 0.00 C ATOM 252 O LYS A 16 47.844 -3.087 4.051 1.00 0.00 O ATOM 253 CB LYS A 16 47.166 0.173 3.557 1.00 0.00 C ATOM 254 CG LYS A 16 46.104 -0.420 2.611 1.00 0.00 C ATOM 255 CD LYS A 16 44.738 -0.675 3.281 1.00 0.00 C ATOM 256 CE LYS A 16 43.957 0.606 3.586 1.00 0.00 C ATOM 257 NZ LYS A 16 42.639 0.260 4.158 1.00 0.00 N ATOM 0 H LYS A 16 48.830 0.913 5.204 1.00 0.00 H new ATOM 0 HA LYS A 16 46.925 -1.139 5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.735 1.045 4.049 1.00 0.00 H new ATOM 0 HB3 LYS A 16 48.000 0.528 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.963 0.258 1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.479 -1.359 2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.137 -1.311 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.895 -1.225 4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.516 1.227 4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.827 1.190 2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.110 1.132 4.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.105 -0.316 3.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 42.773 -0.280 5.037 1.00 0.00 H new ATOM 271 N VAL A 17 49.597 -1.814 3.405 1.00 0.00 N ATOM 272 CA VAL A 17 50.320 -2.910 2.772 1.00 0.00 C ATOM 273 C VAL A 17 50.803 -3.947 3.777 1.00 0.00 C ATOM 274 O VAL A 17 50.784 -5.142 3.508 1.00 0.00 O ATOM 275 CB VAL A 17 51.451 -2.424 1.850 1.00 0.00 C ATOM 276 CG1 VAL A 17 52.669 -1.864 2.614 1.00 0.00 C ATOM 277 CG2 VAL A 17 51.862 -3.551 0.879 1.00 0.00 C ATOM 0 H VAL A 17 50.085 -0.919 3.365 1.00 0.00 H new ATOM 0 HA VAL A 17 49.597 -3.413 2.129 1.00 0.00 H new ATOM 0 HB VAL A 17 51.057 -1.584 1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 17 53.428 -1.540 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 17 52.358 -1.016 3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 17 53.083 -2.640 3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 17 52.663 -3.198 0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 17 52.209 -4.413 1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 17 51.004 -3.839 0.272 1.00 0.00 H new ATOM 287 N GLN A 18 51.239 -3.521 4.989 1.00 0.00 N ATOM 288 CA GLN A 18 51.606 -4.428 6.060 1.00 0.00 C ATOM 289 C GLN A 18 50.437 -5.250 6.600 1.00 0.00 C ATOM 290 O GLN A 18 50.571 -6.455 6.807 1.00 0.00 O ATOM 291 CB GLN A 18 52.300 -3.627 7.191 1.00 0.00 C ATOM 292 CG GLN A 18 52.835 -4.482 8.360 1.00 0.00 C ATOM 293 CD GLN A 18 53.701 -3.642 9.303 1.00 0.00 C ATOM 294 OE1 GLN A 18 54.915 -3.836 9.394 1.00 0.00 O ATOM 295 NE2 GLN A 18 53.070 -2.672 10.013 1.00 0.00 N ATOM 0 H GLN A 18 51.339 -2.536 5.232 1.00 0.00 H new ATOM 0 HA GLN A 18 52.297 -5.160 5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 18 53.130 -3.065 6.762 1.00 0.00 H new ATOM 0 HB3 GLN A 18 51.593 -2.898 7.587 1.00 0.00 H new ATOM 0 HG2 GLN A 18 52.000 -4.911 8.913 1.00 0.00 H new ATOM 0 HG3 GLN A 18 53.420 -5.315 7.969 1.00 0.00 H new ATOM 0 HE21 GLN A 18 52.064 -2.540 9.913 1.00 0.00 H new ATOM 0 HE22 GLN A 18 53.602 -2.076 10.647 1.00 0.00 H new ATOM 304 N ILE A 19 49.249 -4.631 6.832 1.00 0.00 N ATOM 305 CA ILE A 19 48.042 -5.340 7.255 1.00 0.00 C ATOM 306 C ILE A 19 47.503 -6.291 6.188 1.00 0.00 C ATOM 307 O ILE A 19 47.185 -7.441 6.490 1.00 0.00 O ATOM 308 CB ILE A 19 46.955 -4.366 7.731 1.00 0.00 C ATOM 309 CG1 ILE A 19 47.410 -3.636 9.023 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.597 -5.076 7.971 1.00 0.00 C ATOM 311 CD1 ILE A 19 46.526 -2.441 9.407 1.00 0.00 C ATOM 0 H ILE A 19 49.116 -3.625 6.727 1.00 0.00 H new ATOM 0 HA ILE A 19 48.336 -5.960 8.102 1.00 0.00 H new ATOM 0 HB ILE A 19 46.807 -3.635 6.936 1.00 0.00 H new ATOM 0 HG12 ILE A 19 47.418 -4.349 9.848 1.00 0.00 H new ATOM 0 HG13 ILE A 19 48.435 -3.289 8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 19 44.860 -4.347 8.307 1.00 0.00 H new ATOM 0 HG22 ILE A 19 45.257 -5.535 7.042 1.00 0.00 H new ATOM 0 HG23 ILE A 19 45.719 -5.846 8.733 1.00 0.00 H new ATOM 0 HD11 ILE A 19 46.908 -1.984 10.320 1.00 0.00 H new ATOM 0 HD12 ILE A 19 46.537 -1.707 8.601 1.00 0.00 H new ATOM 0 HD13 ILE A 19 45.504 -2.783 9.573 1.00 0.00 H new ATOM 323 N ASN A 20 47.395 -5.856 4.908 1.00 0.00 N ATOM 324 CA ASN A 20 46.951 -6.727 3.831 1.00 0.00 C ATOM 325 C ASN A 20 47.894 -6.665 2.629 1.00 0.00 C ATOM 326 O ASN A 20 47.721 -5.824 1.749 1.00 0.00 O ATOM 327 CB ASN A 20 45.451 -6.482 3.434 1.00 0.00 C ATOM 328 CG ASN A 20 45.050 -5.067 2.993 1.00 0.00 C ATOM 329 OD1 ASN A 20 44.790 -4.804 1.818 1.00 0.00 O ATOM 330 ND2 ASN A 20 44.908 -4.148 3.982 1.00 0.00 N ATOM 0 H ASN A 20 47.613 -4.904 4.613 1.00 0.00 H new ATOM 0 HA ASN A 20 46.993 -7.747 4.214 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.202 -7.168 2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.830 -6.756 4.287 1.00 0.00 H new ATOM 0 HD21 ASN A 20 44.578 -3.209 3.762 1.00 0.00 H new ATOM 0 HD22 ASN A 20 45.132 -4.397 4.946 1.00 0.00 H new ATOM 337 N PRO A 21 48.916 -7.528 2.525 1.00 0.00 N ATOM 338 CA PRO A 21 49.877 -7.488 1.423 1.00 0.00 C ATOM 339 C PRO A 21 49.309 -7.984 0.109 1.00 0.00 C ATOM 340 O PRO A 21 49.953 -7.785 -0.920 1.00 0.00 O ATOM 341 CB PRO A 21 51.037 -8.369 1.919 1.00 0.00 C ATOM 342 CG PRO A 21 50.374 -9.365 2.869 1.00 0.00 C ATOM 343 CD PRO A 21 49.325 -8.492 3.557 1.00 0.00 C ATOM 0 HA PRO A 21 50.183 -6.467 1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 21 51.532 -8.877 1.092 1.00 0.00 H new ATOM 0 HB3 PRO A 21 51.796 -7.777 2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 21 49.923 -10.201 2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 21 51.085 -9.787 3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 21 48.479 -9.086 3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 21 49.739 -7.987 4.430 1.00 0.00 H new ATOM 351 N ARG A 22 48.121 -8.629 0.090 1.00 0.00 N ATOM 352 CA ARG A 22 47.513 -9.141 -1.123 1.00 0.00 C ATOM 353 C ARG A 22 46.762 -8.042 -1.863 1.00 0.00 C ATOM 354 O ARG A 22 45.547 -8.082 -2.045 1.00 0.00 O ATOM 355 CB ARG A 22 46.549 -10.310 -0.816 1.00 0.00 C ATOM 356 CG ARG A 22 47.252 -11.537 -0.215 1.00 0.00 C ATOM 357 CD ARG A 22 46.277 -12.698 0.006 1.00 0.00 C ATOM 358 NE ARG A 22 47.012 -13.844 0.643 1.00 0.00 N ATOM 359 CZ ARG A 22 47.660 -14.812 -0.074 1.00 0.00 C ATOM 360 NH1 ARG A 22 47.674 -14.777 -1.435 1.00 0.00 N ATOM 361 NH2 ARG A 22 48.295 -15.818 0.595 1.00 0.00 N ATOM 0 H ARG A 22 47.567 -8.801 0.929 1.00 0.00 H new ATOM 0 HA ARG A 22 48.319 -9.509 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 22 45.780 -9.966 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 22 46.042 -10.604 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 22 48.055 -11.858 -0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 22 47.713 -11.264 0.734 1.00 0.00 H new ATOM 0 HD2 ARG A 22 45.452 -12.380 0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 22 45.844 -13.011 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 22 47.028 -13.903 1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 22 47.198 -14.023 -1.931 1.00 0.00 H new ATOM 0 HH12 ARG A 22 48.161 -15.504 -1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 48.282 -15.840 1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 22 48.783 -16.548 0.075 1.00 0.00 H new ATOM 375 N THR A 23 47.522 -7.035 -2.331 1.00 0.00 N ATOM 376 CA THR A 23 47.062 -5.937 -3.165 1.00 0.00 C ATOM 377 C THR A 23 48.021 -5.821 -4.325 1.00 0.00 C ATOM 378 O THR A 23 49.135 -6.341 -4.278 1.00 0.00 O ATOM 379 CB THR A 23 46.941 -4.587 -2.444 1.00 0.00 C ATOM 380 OG1 THR A 23 48.167 -4.145 -1.874 1.00 0.00 O ATOM 381 CG2 THR A 23 45.887 -4.654 -1.326 1.00 0.00 C ATOM 0 H THR A 23 48.518 -6.973 -2.122 1.00 0.00 H new ATOM 0 HA THR A 23 46.047 -6.171 -3.485 1.00 0.00 H new ATOM 0 HB THR A 23 46.643 -3.873 -3.212 1.00 0.00 H new ATOM 0 HG1 THR A 23 48.029 -3.282 -1.431 1.00 0.00 H new ATOM 0 HG21 THR A 23 45.820 -3.685 -0.830 1.00 0.00 H new ATOM 0 HG22 THR A 23 44.918 -4.910 -1.754 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.175 -5.414 -0.600 1.00 0.00 H new ATOM 389 N THR A 24 47.610 -5.141 -5.415 1.00 0.00 N ATOM 390 CA THR A 24 48.476 -4.901 -6.563 1.00 0.00 C ATOM 391 C THR A 24 48.671 -3.408 -6.704 1.00 0.00 C ATOM 392 O THR A 24 47.953 -2.608 -6.105 1.00 0.00 O ATOM 393 CB THR A 24 47.961 -5.472 -7.889 1.00 0.00 C ATOM 394 OG1 THR A 24 46.727 -4.891 -8.298 1.00 0.00 O ATOM 395 CG2 THR A 24 47.770 -6.996 -7.764 1.00 0.00 C ATOM 0 H THR A 24 46.673 -4.750 -5.514 1.00 0.00 H new ATOM 0 HA THR A 24 49.410 -5.426 -6.364 1.00 0.00 H new ATOM 0 HB THR A 24 48.711 -5.233 -8.644 1.00 0.00 H new ATOM 0 HG1 THR A 24 46.444 -5.288 -9.148 1.00 0.00 H new ATOM 0 HG21 THR A 24 47.404 -7.396 -8.710 1.00 0.00 H new ATOM 0 HG22 THR A 24 48.723 -7.463 -7.518 1.00 0.00 H new ATOM 0 HG23 THR A 24 47.047 -7.209 -6.976 1.00 0.00 H new ATOM 403 N ALA A 25 49.650 -2.982 -7.543 1.00 0.00 N ATOM 404 CA ALA A 25 49.974 -1.588 -7.779 1.00 0.00 C ATOM 405 C ALA A 25 48.807 -0.784 -8.342 1.00 0.00 C ATOM 406 O ALA A 25 48.673 0.401 -8.062 1.00 0.00 O ATOM 407 CB ALA A 25 51.185 -1.478 -8.729 1.00 0.00 C ATOM 0 H ALA A 25 50.236 -3.625 -8.075 1.00 0.00 H new ATOM 0 HA ALA A 25 50.215 -1.159 -6.806 1.00 0.00 H new ATOM 0 HB1 ALA A 25 51.420 -0.427 -8.899 1.00 0.00 H new ATOM 0 HB2 ALA A 25 52.046 -1.974 -8.280 1.00 0.00 H new ATOM 0 HB3 ALA A 25 50.946 -1.955 -9.680 1.00 0.00 H new ATOM 413 N LYS A 26 47.889 -1.438 -9.088 1.00 0.00 N ATOM 414 CA LYS A 26 46.669 -0.859 -9.629 1.00 0.00 C ATOM 415 C LYS A 26 45.737 -0.319 -8.549 1.00 0.00 C ATOM 416 O LYS A 26 45.134 0.740 -8.721 1.00 0.00 O ATOM 417 CB LYS A 26 45.908 -1.909 -10.476 1.00 0.00 C ATOM 418 CG LYS A 26 46.579 -2.262 -11.814 1.00 0.00 C ATOM 419 CD LYS A 26 46.440 -1.137 -12.854 1.00 0.00 C ATOM 420 CE LYS A 26 46.915 -1.545 -14.248 1.00 0.00 C ATOM 421 NZ LYS A 26 46.597 -0.463 -15.197 1.00 0.00 N ATOM 0 H LYS A 26 47.995 -2.423 -9.332 1.00 0.00 H new ATOM 0 HA LYS A 26 46.976 -0.018 -10.250 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.799 -2.820 -9.888 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.903 -1.536 -10.676 1.00 0.00 H new ATOM 0 HG2 LYS A 26 47.636 -2.468 -11.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.136 -3.176 -12.210 1.00 0.00 H new ATOM 0 HD2 LYS A 26 45.396 -0.828 -12.909 1.00 0.00 H new ATOM 0 HD3 LYS A 26 47.012 -0.271 -12.521 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.988 -1.736 -14.240 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.429 -2.471 -14.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.917 -0.732 -16.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.570 -0.303 -15.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 47.080 0.410 -14.903 1.00 0.00 H new ATOM 435 N ASP A 27 45.620 -1.018 -7.391 1.00 0.00 N ATOM 436 CA ASP A 27 44.821 -0.573 -6.256 1.00 0.00 C ATOM 437 C ASP A 27 45.366 0.742 -5.684 1.00 0.00 C ATOM 438 O ASP A 27 44.629 1.684 -5.394 1.00 0.00 O ATOM 439 CB ASP A 27 44.841 -1.637 -5.126 1.00 0.00 C ATOM 440 CG ASP A 27 44.171 -2.938 -5.549 1.00 0.00 C ATOM 441 OD1 ASP A 27 42.993 -2.894 -5.985 1.00 0.00 O ATOM 442 OD2 ASP A 27 44.851 -3.993 -5.427 1.00 0.00 O ATOM 0 H ASP A 27 46.087 -1.911 -7.233 1.00 0.00 H new ATOM 0 HA ASP A 27 43.802 -0.424 -6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 27 45.873 -1.839 -4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 27 44.336 -1.239 -4.246 1.00 0.00 H new ATOM 447 N LEU A 28 46.707 0.815 -5.548 1.00 0.00 N ATOM 448 CA LEU A 28 47.467 1.971 -5.120 1.00 0.00 C ATOM 449 C LEU A 28 47.382 3.124 -6.111 1.00 0.00 C ATOM 450 O LEU A 28 47.239 4.276 -5.708 1.00 0.00 O ATOM 451 CB LEU A 28 48.945 1.597 -4.832 1.00 0.00 C ATOM 452 CG LEU A 28 49.192 0.829 -3.505 1.00 0.00 C ATOM 453 CD1 LEU A 28 48.481 -0.528 -3.356 1.00 0.00 C ATOM 454 CD2 LEU A 28 50.696 0.612 -3.324 1.00 0.00 C ATOM 0 H LEU A 28 47.307 0.015 -5.749 1.00 0.00 H new ATOM 0 HA LEU A 28 47.013 2.316 -4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 28 49.316 0.990 -5.658 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.537 2.512 -4.818 1.00 0.00 H new ATOM 0 HG LEU A 28 48.756 1.466 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 28 48.731 -0.966 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 28 47.403 -0.383 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.805 -1.198 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 28 50.877 0.073 -2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 51.083 0.031 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 28 51.201 1.577 -3.288 1.00 0.00 H new ATOM 466 N VAL A 29 47.420 2.848 -7.438 1.00 0.00 N ATOM 467 CA VAL A 29 47.250 3.844 -8.497 1.00 0.00 C ATOM 468 C VAL A 29 45.890 4.522 -8.397 1.00 0.00 C ATOM 469 O VAL A 29 45.805 5.750 -8.449 1.00 0.00 O ATOM 470 CB VAL A 29 47.425 3.234 -9.894 1.00 0.00 C ATOM 471 CG1 VAL A 29 47.031 4.212 -11.022 1.00 0.00 C ATOM 472 CG2 VAL A 29 48.891 2.806 -10.097 1.00 0.00 C ATOM 0 H VAL A 29 47.573 1.906 -7.797 1.00 0.00 H new ATOM 0 HA VAL A 29 48.032 4.590 -8.354 1.00 0.00 H new ATOM 0 HB VAL A 29 46.759 2.373 -9.949 1.00 0.00 H new ATOM 0 HG11 VAL A 29 47.174 3.729 -11.989 1.00 0.00 H new ATOM 0 HG12 VAL A 29 45.984 4.495 -10.909 1.00 0.00 H new ATOM 0 HG13 VAL A 29 47.656 5.103 -10.966 1.00 0.00 H new ATOM 0 HG21 VAL A 29 49.010 2.374 -11.090 1.00 0.00 H new ATOM 0 HG22 VAL A 29 49.541 3.676 -10.000 1.00 0.00 H new ATOM 0 HG23 VAL A 29 49.161 2.065 -9.344 1.00 0.00 H new ATOM 482 N LYS A 30 44.792 3.752 -8.180 1.00 0.00 N ATOM 483 CA LYS A 30 43.478 4.327 -7.932 1.00 0.00 C ATOM 484 C LYS A 30 43.422 5.159 -6.661 1.00 0.00 C ATOM 485 O LYS A 30 42.859 6.251 -6.672 1.00 0.00 O ATOM 486 CB LYS A 30 42.354 3.265 -7.871 1.00 0.00 C ATOM 487 CG LYS A 30 42.072 2.618 -9.236 1.00 0.00 C ATOM 488 CD LYS A 30 40.805 1.742 -9.253 1.00 0.00 C ATOM 489 CE LYS A 30 40.815 0.587 -8.252 1.00 0.00 C ATOM 490 NZ LYS A 30 39.679 -0.312 -8.535 1.00 0.00 N ATOM 0 H LYS A 30 44.809 2.732 -8.175 1.00 0.00 H new ATOM 0 HA LYS A 30 43.308 4.977 -8.790 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.631 2.490 -7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 30 41.441 3.730 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 30 41.972 3.402 -9.987 1.00 0.00 H new ATOM 0 HG3 LYS A 30 42.929 2.009 -9.524 1.00 0.00 H new ATOM 0 HD2 LYS A 30 39.940 2.374 -9.050 1.00 0.00 H new ATOM 0 HD3 LYS A 30 40.674 1.335 -10.256 1.00 0.00 H new ATOM 0 HE2 LYS A 30 41.754 0.038 -8.321 1.00 0.00 H new ATOM 0 HE3 LYS A 30 40.745 0.972 -7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 39.682 -1.100 -7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 38.788 0.217 -8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 39.766 -0.687 -9.501 1.00 0.00 H new ATOM 504 N MET A 31 44.050 4.702 -5.551 1.00 0.00 N ATOM 505 CA MET A 31 44.156 5.454 -4.307 1.00 0.00 C ATOM 506 C MET A 31 44.895 6.781 -4.464 1.00 0.00 C ATOM 507 O MET A 31 44.415 7.820 -4.002 1.00 0.00 O ATOM 508 CB MET A 31 44.846 4.558 -3.240 1.00 0.00 C ATOM 509 CG MET A 31 45.072 5.159 -1.833 1.00 0.00 C ATOM 510 SD MET A 31 46.642 6.081 -1.658 1.00 0.00 S ATOM 511 CE MET A 31 46.699 6.091 0.156 1.00 0.00 C ATOM 0 H MET A 31 44.499 3.787 -5.508 1.00 0.00 H new ATOM 0 HA MET A 31 43.147 5.717 -3.988 1.00 0.00 H new ATOM 0 HB2 MET A 31 44.250 3.653 -3.126 1.00 0.00 H new ATOM 0 HB3 MET A 31 45.816 4.253 -3.634 1.00 0.00 H new ATOM 0 HG2 MET A 31 44.243 5.826 -1.597 1.00 0.00 H new ATOM 0 HG3 MET A 31 45.052 4.354 -1.098 1.00 0.00 H new ATOM 0 HE1 MET A 31 47.595 6.614 0.489 1.00 0.00 H new ATOM 0 HE2 MET A 31 45.817 6.599 0.545 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.719 5.066 0.525 1.00 0.00 H new ATOM 521 N LEU A 32 46.049 6.796 -5.170 1.00 0.00 N ATOM 522 CA LEU A 32 46.803 8.008 -5.462 1.00 0.00 C ATOM 523 C LEU A 32 46.049 8.981 -6.365 1.00 0.00 C ATOM 524 O LEU A 32 45.992 10.181 -6.081 1.00 0.00 O ATOM 525 CB LEU A 32 48.169 7.658 -6.110 1.00 0.00 C ATOM 526 CG LEU A 32 49.156 6.913 -5.176 1.00 0.00 C ATOM 527 CD1 LEU A 32 50.364 6.394 -5.975 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.631 7.781 -3.999 1.00 0.00 C ATOM 0 H LEU A 32 46.476 5.952 -5.551 1.00 0.00 H new ATOM 0 HA LEU A 32 46.958 8.505 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.991 7.043 -6.992 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.640 8.579 -6.453 1.00 0.00 H new ATOM 0 HG LEU A 32 48.611 6.070 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 32 51.047 5.873 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 32 50.021 5.707 -6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.881 7.234 -6.439 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.320 7.208 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.138 8.667 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.772 8.085 -3.401 1.00 0.00 H new ATOM 540 N GLU A 33 45.404 8.479 -7.449 1.00 0.00 N ATOM 541 CA GLU A 33 44.565 9.280 -8.332 1.00 0.00 C ATOM 542 C GLU A 33 43.314 9.827 -7.658 1.00 0.00 C ATOM 543 O GLU A 33 42.973 10.991 -7.849 1.00 0.00 O ATOM 544 CB GLU A 33 44.153 8.486 -9.602 1.00 0.00 C ATOM 545 CG GLU A 33 45.344 8.212 -10.558 1.00 0.00 C ATOM 546 CD GLU A 33 44.965 7.404 -11.801 1.00 0.00 C ATOM 547 OE1 GLU A 33 43.780 7.000 -11.933 1.00 0.00 O ATOM 548 OE2 GLU A 33 45.882 7.184 -12.636 1.00 0.00 O ATOM 0 H GLU A 33 45.462 7.498 -7.723 1.00 0.00 H new ATOM 0 HA GLU A 33 45.186 10.131 -8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 33 43.709 7.537 -9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 43.384 9.042 -10.138 1.00 0.00 H new ATOM 0 HG2 GLU A 33 45.772 9.164 -10.872 1.00 0.00 H new ATOM 0 HG3 GLU A 33 46.121 7.677 -10.011 1.00 0.00 H new ATOM 555 N GLU A 34 42.611 9.007 -6.838 1.00 0.00 N ATOM 556 CA GLU A 34 41.448 9.411 -6.060 1.00 0.00 C ATOM 557 C GLU A 34 41.777 10.471 -5.024 1.00 0.00 C ATOM 558 O GLU A 34 41.038 11.439 -4.857 1.00 0.00 O ATOM 559 CB GLU A 34 40.814 8.182 -5.352 1.00 0.00 C ATOM 560 CG GLU A 34 39.523 8.481 -4.549 1.00 0.00 C ATOM 561 CD GLU A 34 38.966 7.231 -3.865 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.803 6.862 -4.175 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.695 6.644 -3.024 1.00 0.00 O ATOM 0 H GLU A 34 42.856 8.025 -6.707 1.00 0.00 H new ATOM 0 HA GLU A 34 40.739 9.844 -6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.589 7.425 -6.103 1.00 0.00 H new ATOM 0 HB3 GLU A 34 41.552 7.751 -4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 34 39.733 9.242 -3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 34 38.768 8.894 -5.218 1.00 0.00 H new ATOM 570 N THR A 35 42.912 10.306 -4.299 1.00 0.00 N ATOM 571 CA THR A 35 43.428 11.279 -3.336 1.00 0.00 C ATOM 572 C THR A 35 43.819 12.576 -4.022 1.00 0.00 C ATOM 573 O THR A 35 43.511 13.665 -3.544 1.00 0.00 O ATOM 574 CB THR A 35 44.617 10.758 -2.537 1.00 0.00 C ATOM 575 OG1 THR A 35 44.266 9.572 -1.835 1.00 0.00 O ATOM 576 CG2 THR A 35 45.087 11.776 -1.478 1.00 0.00 C ATOM 0 H THR A 35 43.496 9.474 -4.378 1.00 0.00 H new ATOM 0 HA THR A 35 42.611 11.461 -2.637 1.00 0.00 H new ATOM 0 HB THR A 35 45.412 10.573 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 35 44.278 8.811 -2.452 1.00 0.00 H new ATOM 0 HG21 THR A 35 45.936 11.366 -0.931 1.00 0.00 H new ATOM 0 HG22 THR A 35 45.386 12.702 -1.970 1.00 0.00 H new ATOM 0 HG23 THR A 35 44.272 11.981 -0.784 1.00 0.00 H new ATOM 584 N GLY A 36 44.506 12.476 -5.185 1.00 0.00 N ATOM 585 CA GLY A 36 44.904 13.624 -5.986 1.00 0.00 C ATOM 586 C GLY A 36 46.338 13.999 -5.756 1.00 0.00 C ATOM 587 O GLY A 36 46.660 15.167 -5.564 1.00 0.00 O ATOM 0 H GLY A 36 44.795 11.583 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 36 44.753 13.399 -7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.264 14.473 -5.746 1.00 0.00 H new ATOM 591 N THR A 37 47.250 13.005 -5.777 1.00 0.00 N ATOM 592 CA THR A 37 48.672 13.241 -5.568 1.00 0.00 C ATOM 593 C THR A 37 49.449 12.413 -6.570 1.00 0.00 C ATOM 594 O THR A 37 48.961 11.397 -7.067 1.00 0.00 O ATOM 595 CB THR A 37 49.127 12.943 -4.133 1.00 0.00 C ATOM 596 OG1 THR A 37 50.481 13.326 -3.919 1.00 0.00 O ATOM 597 CG2 THR A 37 48.970 11.452 -3.773 1.00 0.00 C ATOM 0 H THR A 37 47.012 12.027 -5.939 1.00 0.00 H new ATOM 0 HA THR A 37 48.868 14.302 -5.721 1.00 0.00 H new ATOM 0 HB THR A 37 48.478 13.534 -3.486 1.00 0.00 H new ATOM 0 HG1 THR A 37 50.736 13.123 -2.995 1.00 0.00 H new ATOM 0 HG21 THR A 37 49.304 11.288 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 37 47.923 11.164 -3.864 1.00 0.00 H new ATOM 0 HG23 THR A 37 49.572 10.848 -4.452 1.00 0.00 H new ATOM 605 N LYS A 38 50.687 12.838 -6.906 1.00 0.00 N ATOM 606 CA LYS A 38 51.574 12.084 -7.766 1.00 0.00 C ATOM 607 C LYS A 38 52.705 11.525 -6.927 1.00 0.00 C ATOM 608 O LYS A 38 53.477 12.264 -6.318 1.00 0.00 O ATOM 609 CB LYS A 38 52.172 12.953 -8.904 1.00 0.00 C ATOM 610 CG LYS A 38 51.116 13.470 -9.897 1.00 0.00 C ATOM 611 CD LYS A 38 51.702 14.346 -11.021 1.00 0.00 C ATOM 612 CE LYS A 38 52.616 13.596 -11.993 1.00 0.00 C ATOM 613 NZ LYS A 38 53.097 14.522 -13.035 1.00 0.00 N ATOM 0 H LYS A 38 51.084 13.719 -6.578 1.00 0.00 H new ATOM 0 HA LYS A 38 50.993 11.287 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 38 52.695 13.803 -8.466 1.00 0.00 H new ATOM 0 HB3 LYS A 38 52.914 12.368 -9.446 1.00 0.00 H new ATOM 0 HG2 LYS A 38 50.601 12.619 -10.342 1.00 0.00 H new ATOM 0 HG3 LYS A 38 50.368 14.046 -9.352 1.00 0.00 H new ATOM 0 HD2 LYS A 38 50.882 14.792 -11.583 1.00 0.00 H new ATOM 0 HD3 LYS A 38 52.263 15.165 -10.572 1.00 0.00 H new ATOM 0 HE2 LYS A 38 53.461 13.167 -11.455 1.00 0.00 H new ATOM 0 HE3 LYS A 38 52.075 12.767 -12.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 53.718 14.011 -13.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 52.285 14.911 -13.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 53.628 15.298 -12.591 1.00 0.00 H new ATOM 627 N VAL A 39 52.831 10.183 -6.898 1.00 0.00 N ATOM 628 CA VAL A 39 53.914 9.465 -6.255 1.00 0.00 C ATOM 629 C VAL A 39 54.419 8.528 -7.334 1.00 0.00 C ATOM 630 O VAL A 39 53.613 7.923 -8.039 1.00 0.00 O ATOM 631 CB VAL A 39 53.476 8.691 -5.008 1.00 0.00 C ATOM 632 CG1 VAL A 39 54.668 7.931 -4.388 1.00 0.00 C ATOM 633 CG2 VAL A 39 52.861 9.666 -3.980 1.00 0.00 C ATOM 0 H VAL A 39 52.152 9.563 -7.340 1.00 0.00 H new ATOM 0 HA VAL A 39 54.676 10.150 -5.883 1.00 0.00 H new ATOM 0 HB VAL A 39 52.724 7.957 -5.296 1.00 0.00 H new ATOM 0 HG11 VAL A 39 54.333 7.389 -3.504 1.00 0.00 H new ATOM 0 HG12 VAL A 39 55.068 7.226 -5.116 1.00 0.00 H new ATOM 0 HG13 VAL A 39 55.445 8.641 -4.105 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.550 9.112 -3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 39 53.603 10.414 -3.699 1.00 0.00 H new ATOM 0 HG23 VAL A 39 51.995 10.161 -4.421 1.00 0.00 H new ATOM 643 N SER A 40 55.754 8.424 -7.546 1.00 0.00 N ATOM 644 CA SER A 40 56.315 7.649 -8.648 1.00 0.00 C ATOM 645 C SER A 40 56.028 6.157 -8.545 1.00 0.00 C ATOM 646 O SER A 40 56.328 5.510 -7.542 1.00 0.00 O ATOM 647 CB SER A 40 57.852 7.808 -8.753 1.00 0.00 C ATOM 648 OG SER A 40 58.203 9.168 -8.993 1.00 0.00 O ATOM 0 H SER A 40 56.454 8.875 -6.957 1.00 0.00 H new ATOM 0 HA SER A 40 55.824 8.054 -9.532 1.00 0.00 H new ATOM 0 HB2 SER A 40 58.322 7.463 -7.832 1.00 0.00 H new ATOM 0 HB3 SER A 40 58.233 7.181 -9.559 1.00 0.00 H new ATOM 0 HG SER A 40 59.178 9.248 -9.054 1.00 0.00 H new ATOM 654 N ILE A 41 55.460 5.577 -9.630 1.00 0.00 N ATOM 655 CA ILE A 41 54.918 4.226 -9.676 1.00 0.00 C ATOM 656 C ILE A 41 55.978 3.161 -9.463 1.00 0.00 C ATOM 657 O ILE A 41 55.771 2.208 -8.716 1.00 0.00 O ATOM 658 CB ILE A 41 54.129 3.977 -10.963 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.926 4.955 -11.090 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.631 2.512 -11.052 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.928 4.919 -9.924 1.00 0.00 C ATOM 0 H ILE A 41 55.371 6.066 -10.520 1.00 0.00 H new ATOM 0 HA ILE A 41 54.224 4.147 -8.839 1.00 0.00 H new ATOM 0 HB ILE A 41 54.813 4.159 -11.792 1.00 0.00 H new ATOM 0 HG12 ILE A 41 53.312 5.970 -11.186 1.00 0.00 H new ATOM 0 HG13 ILE A 41 52.391 4.729 -12.012 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.075 2.372 -11.979 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.486 1.836 -11.036 1.00 0.00 H new ATOM 0 HG23 ILE A 41 52.982 2.296 -10.203 1.00 0.00 H new ATOM 0 HD11 ILE A 41 51.128 5.636 -10.108 1.00 0.00 H new ATOM 0 HD12 ILE A 41 51.506 3.918 -9.837 1.00 0.00 H new ATOM 0 HD13 ILE A 41 52.441 5.178 -8.998 1.00 0.00 H new ATOM 673 N SER A 42 57.168 3.308 -10.094 1.00 0.00 N ATOM 674 CA SER A 42 58.263 2.350 -9.993 1.00 0.00 C ATOM 675 C SER A 42 58.757 2.178 -8.568 1.00 0.00 C ATOM 676 O SER A 42 58.976 1.056 -8.119 1.00 0.00 O ATOM 677 CB SER A 42 59.480 2.756 -10.861 1.00 0.00 C ATOM 678 OG SER A 42 59.106 2.808 -12.235 1.00 0.00 O ATOM 0 H SER A 42 57.383 4.107 -10.690 1.00 0.00 H new ATOM 0 HA SER A 42 57.843 1.411 -10.353 1.00 0.00 H new ATOM 0 HB2 SER A 42 59.856 3.728 -10.542 1.00 0.00 H new ATOM 0 HB3 SER A 42 60.290 2.040 -10.723 1.00 0.00 H new ATOM 0 HG SER A 42 59.881 3.067 -12.775 1.00 0.00 H new ATOM 684 N THR A 43 58.893 3.289 -7.803 1.00 0.00 N ATOM 685 CA THR A 43 59.291 3.294 -6.395 1.00 0.00 C ATOM 686 C THR A 43 58.276 2.557 -5.536 1.00 0.00 C ATOM 687 O THR A 43 58.637 1.727 -4.701 1.00 0.00 O ATOM 688 CB THR A 43 59.477 4.704 -5.848 1.00 0.00 C ATOM 689 OG1 THR A 43 60.461 5.397 -6.606 1.00 0.00 O ATOM 690 CG2 THR A 43 59.962 4.705 -4.384 1.00 0.00 C ATOM 0 H THR A 43 58.722 4.226 -8.169 1.00 0.00 H new ATOM 0 HA THR A 43 60.251 2.780 -6.350 1.00 0.00 H new ATOM 0 HB THR A 43 58.502 5.187 -5.911 1.00 0.00 H new ATOM 0 HG1 THR A 43 60.572 6.302 -6.248 1.00 0.00 H new ATOM 0 HG21 THR A 43 60.079 5.733 -4.040 1.00 0.00 H new ATOM 0 HG22 THR A 43 59.230 4.194 -3.758 1.00 0.00 H new ATOM 0 HG23 THR A 43 60.920 4.189 -4.318 1.00 0.00 H new ATOM 698 N VAL A 44 56.965 2.817 -5.770 1.00 0.00 N ATOM 699 CA VAL A 44 55.851 2.145 -5.110 1.00 0.00 C ATOM 700 C VAL A 44 55.835 0.653 -5.412 1.00 0.00 C ATOM 701 O VAL A 44 55.711 -0.180 -4.514 1.00 0.00 O ATOM 702 CB VAL A 44 54.516 2.776 -5.518 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.302 1.962 -5.028 1.00 0.00 C ATOM 704 CG2 VAL A 44 54.440 4.210 -4.953 1.00 0.00 C ATOM 0 H VAL A 44 56.661 3.521 -6.443 1.00 0.00 H new ATOM 0 HA VAL A 44 55.990 2.271 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 44 54.476 2.788 -6.607 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.382 2.454 -5.345 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.341 0.959 -5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 44 53.323 1.897 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 44 53.492 4.664 -5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 44 54.512 4.177 -3.866 1.00 0.00 H new ATOM 0 HG23 VAL A 44 55.262 4.803 -5.353 1.00 0.00 H new ATOM 714 N LYS A 45 55.994 0.270 -6.696 1.00 0.00 N ATOM 715 CA LYS A 45 56.017 -1.115 -7.117 1.00 0.00 C ATOM 716 C LYS A 45 57.204 -1.895 -6.563 1.00 0.00 C ATOM 717 O LYS A 45 57.038 -3.012 -6.067 1.00 0.00 O ATOM 718 CB LYS A 45 55.946 -1.176 -8.659 1.00 0.00 C ATOM 719 CG LYS A 45 55.854 -2.599 -9.224 1.00 0.00 C ATOM 720 CD LYS A 45 55.454 -2.598 -10.708 1.00 0.00 C ATOM 721 CE LYS A 45 55.344 -3.992 -11.325 1.00 0.00 C ATOM 722 NZ LYS A 45 54.211 -4.718 -10.719 1.00 0.00 N ATOM 0 H LYS A 45 56.110 0.932 -7.464 1.00 0.00 H new ATOM 0 HA LYS A 45 55.142 -1.610 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 45 55.080 -0.606 -8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 45 56.829 -0.688 -9.073 1.00 0.00 H new ATOM 0 HG2 LYS A 45 56.815 -3.100 -9.107 1.00 0.00 H new ATOM 0 HG3 LYS A 45 55.124 -3.171 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 45 54.496 -2.088 -10.815 1.00 0.00 H new ATOM 0 HD3 LYS A 45 56.187 -2.020 -11.271 1.00 0.00 H new ATOM 0 HE2 LYS A 45 55.202 -3.913 -12.403 1.00 0.00 H new ATOM 0 HE3 LYS A 45 56.270 -4.545 -11.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 54.055 -5.609 -11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 54.425 -4.926 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 53.354 -4.132 -10.774 1.00 0.00 H new ATOM 736 N ARG A 46 58.426 -1.303 -6.585 1.00 0.00 N ATOM 737 CA ARG A 46 59.612 -1.900 -5.990 1.00 0.00 C ATOM 738 C ARG A 46 59.507 -2.103 -4.487 1.00 0.00 C ATOM 739 O ARG A 46 59.808 -3.192 -4.004 1.00 0.00 O ATOM 740 CB ARG A 46 60.877 -1.040 -6.261 1.00 0.00 C ATOM 741 CG ARG A 46 61.418 -1.037 -7.707 1.00 0.00 C ATOM 742 CD ARG A 46 62.283 -2.255 -8.076 1.00 0.00 C ATOM 743 NE ARG A 46 61.436 -3.480 -8.243 1.00 0.00 N ATOM 744 CZ ARG A 46 61.987 -4.728 -8.335 1.00 0.00 C ATOM 745 NH1 ARG A 46 63.340 -4.876 -8.399 1.00 0.00 N ATOM 746 NH2 ARG A 46 61.171 -5.820 -8.355 1.00 0.00 N ATOM 0 H ARG A 46 58.599 -0.397 -7.021 1.00 0.00 H new ATOM 0 HA ARG A 46 59.694 -2.877 -6.467 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.655 -0.011 -5.979 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.672 -1.387 -5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 46 60.574 -0.987 -8.395 1.00 0.00 H new ATOM 0 HG3 ARG A 46 62.007 -0.132 -7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.826 -2.054 -9.000 1.00 0.00 H new ATOM 0 HD3 ARG A 46 63.028 -2.426 -7.299 1.00 0.00 H new ATOM 0 HE ARG A 46 60.422 -3.380 -8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 46 63.944 -4.055 -8.378 1.00 0.00 H new ATOM 0 HH12 ARG A 46 63.748 -5.808 -8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 46 60.159 -5.702 -8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 46 61.572 -6.755 -8.423 1.00 0.00 H new ATOM 760 N VAL A 47 59.034 -1.097 -3.703 1.00 0.00 N ATOM 761 CA VAL A 47 58.922 -1.258 -2.255 1.00 0.00 C ATOM 762 C VAL A 47 57.869 -2.289 -1.866 1.00 0.00 C ATOM 763 O VAL A 47 58.080 -3.084 -0.949 1.00 0.00 O ATOM 764 CB VAL A 47 58.719 0.074 -1.510 1.00 0.00 C ATOM 765 CG1 VAL A 47 57.309 0.677 -1.682 1.00 0.00 C ATOM 766 CG2 VAL A 47 59.082 -0.101 -0.019 1.00 0.00 C ATOM 0 H VAL A 47 58.733 -0.188 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 47 59.888 -1.645 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 47 59.393 0.799 -1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 47 57.244 1.614 -1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 47 57.121 0.866 -2.739 1.00 0.00 H new ATOM 0 HG13 VAL A 47 56.565 -0.023 -1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 47 58.937 0.844 0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 47 58.441 -0.863 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 47 60.124 -0.408 0.068 1.00 0.00 H new ATOM 776 N LEU A 48 56.716 -2.327 -2.588 1.00 0.00 N ATOM 777 CA LEU A 48 55.621 -3.242 -2.326 1.00 0.00 C ATOM 778 C LEU A 48 56.022 -4.690 -2.533 1.00 0.00 C ATOM 779 O LEU A 48 55.781 -5.540 -1.675 1.00 0.00 O ATOM 780 CB LEU A 48 54.420 -2.872 -3.238 1.00 0.00 C ATOM 781 CG LEU A 48 53.112 -3.680 -3.050 1.00 0.00 C ATOM 782 CD1 LEU A 48 51.920 -2.781 -3.413 1.00 0.00 C ATOM 783 CD2 LEU A 48 53.028 -4.987 -3.861 1.00 0.00 C ATOM 0 H LEU A 48 56.540 -1.704 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 48 55.336 -3.143 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 48 54.191 -1.818 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.738 -2.980 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 48 53.095 -3.986 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 48 50.992 -3.338 -3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 48 51.912 -1.907 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.010 -2.459 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 48 52.076 -5.479 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 48 53.103 -4.761 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.845 -5.648 -3.572 1.00 0.00 H new ATOM 795 N TYR A 49 56.688 -5.015 -3.666 1.00 0.00 N ATOM 796 CA TYR A 49 57.235 -6.342 -3.862 1.00 0.00 C ATOM 797 C TYR A 49 58.448 -6.692 -3.032 1.00 0.00 C ATOM 798 O TYR A 49 58.471 -7.770 -2.441 1.00 0.00 O ATOM 799 CB TYR A 49 57.558 -6.617 -5.360 1.00 0.00 C ATOM 800 CG TYR A 49 56.310 -7.065 -6.069 1.00 0.00 C ATOM 801 CD1 TYR A 49 56.054 -8.447 -6.108 1.00 0.00 C ATOM 802 CD2 TYR A 49 55.368 -6.182 -6.624 1.00 0.00 C ATOM 803 CE1 TYR A 49 54.891 -8.947 -6.701 1.00 0.00 C ATOM 804 CE2 TYR A 49 54.191 -6.680 -7.205 1.00 0.00 C ATOM 805 CZ TYR A 49 53.956 -8.062 -7.249 1.00 0.00 C ATOM 806 OH TYR A 49 52.775 -8.554 -7.841 1.00 0.00 O ATOM 0 H TYR A 49 56.849 -4.371 -4.440 1.00 0.00 H new ATOM 0 HA TYR A 49 56.431 -6.987 -3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 49 57.952 -5.715 -5.829 1.00 0.00 H new ATOM 0 HB3 TYR A 49 58.330 -7.382 -5.442 1.00 0.00 H new ATOM 0 HD1 TYR A 49 56.766 -9.132 -5.673 1.00 0.00 H new ATOM 0 HD2 TYR A 49 55.550 -5.118 -6.603 1.00 0.00 H new ATOM 0 HE1 TYR A 49 54.715 -10.012 -6.736 1.00 0.00 H new ATOM 0 HE2 TYR A 49 53.464 -5.997 -7.619 1.00 0.00 H new ATOM 0 HH TYR A 49 52.237 -7.804 -8.170 1.00 0.00 H new ATOM 816 N ARG A 50 59.486 -5.824 -2.956 1.00 0.00 N ATOM 817 CA ARG A 50 60.778 -6.262 -2.459 1.00 0.00 C ATOM 818 C ARG A 50 60.770 -6.674 -0.997 1.00 0.00 C ATOM 819 O ARG A 50 61.279 -7.743 -0.677 1.00 0.00 O ATOM 820 CB ARG A 50 61.870 -5.193 -2.705 1.00 0.00 C ATOM 821 CG ARG A 50 63.300 -5.661 -2.375 1.00 0.00 C ATOM 822 CD ARG A 50 64.357 -4.620 -2.764 1.00 0.00 C ATOM 823 NE ARG A 50 64.349 -3.540 -1.728 1.00 0.00 N ATOM 824 CZ ARG A 50 64.819 -2.278 -1.961 1.00 0.00 C ATOM 825 NH1 ARG A 50 64.836 -1.380 -0.935 1.00 0.00 N ATOM 826 NH2 ARG A 50 65.262 -1.924 -3.200 1.00 0.00 N ATOM 0 H ARG A 50 59.440 -4.842 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 50 61.014 -7.158 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 50 61.833 -4.886 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.641 -4.312 -2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.374 -5.870 -1.308 1.00 0.00 H new ATOM 0 HG3 ARG A 50 63.504 -6.596 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 50 65.342 -5.082 -2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 50 64.139 -4.205 -3.748 1.00 0.00 H new ATOM 0 HE ARG A 50 63.975 -3.756 -0.804 1.00 0.00 H new ATOM 0 HH11 ARG A 50 64.501 -1.654 -0.011 1.00 0.00 H new ATOM 0 HH12 ARG A 50 65.183 -0.434 -1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 50 65.244 -2.603 -3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 50 65.611 -0.980 -3.366 1.00 0.00 H new ATOM 840 N HIS A 51 60.133 -5.883 -0.096 1.00 0.00 N ATOM 841 CA HIS A 51 60.053 -6.190 1.331 1.00 0.00 C ATOM 842 C HIS A 51 59.251 -7.438 1.657 1.00 0.00 C ATOM 843 O HIS A 51 59.615 -8.199 2.550 1.00 0.00 O ATOM 844 CB HIS A 51 59.473 -5.018 2.170 1.00 0.00 C ATOM 845 CG HIS A 51 60.398 -3.836 2.294 1.00 0.00 C ATOM 846 ND1 HIS A 51 60.166 -2.782 3.154 1.00 0.00 N ATOM 847 CD2 HIS A 51 61.578 -3.554 1.674 1.00 0.00 C ATOM 848 CE1 HIS A 51 61.206 -1.922 3.006 1.00 0.00 C ATOM 849 NE2 HIS A 51 62.084 -2.345 2.119 1.00 0.00 N ATOM 0 H HIS A 51 59.663 -5.015 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 51 61.094 -6.365 1.603 1.00 0.00 H new ATOM 0 HB2 HIS A 51 58.538 -4.688 1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 51 59.232 -5.384 3.168 1.00 0.00 H new ATOM 0 HD2 HIS A 51 62.052 -4.186 0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 51 61.303 -0.996 3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 51 62.945 -1.884 1.826 1.00 0.00 H new ATOM 857 N ASN A 52 58.115 -7.674 0.961 1.00 0.00 N ATOM 858 CA ASN A 52 57.370 -8.918 1.081 1.00 0.00 C ATOM 859 C ASN A 52 58.130 -10.128 0.547 1.00 0.00 C ATOM 860 O ASN A 52 58.115 -11.194 1.156 1.00 0.00 O ATOM 861 CB ASN A 52 56.007 -8.842 0.343 1.00 0.00 C ATOM 862 CG ASN A 52 55.033 -7.951 1.115 1.00 0.00 C ATOM 863 OD1 ASN A 52 54.601 -8.310 2.213 1.00 0.00 O ATOM 864 ND2 ASN A 52 54.647 -6.784 0.537 1.00 0.00 N ATOM 0 H ASN A 52 57.704 -7.005 0.310 1.00 0.00 H new ATOM 0 HA ASN A 52 57.214 -9.049 2.152 1.00 0.00 H new ATOM 0 HB2 ASN A 52 56.152 -8.447 -0.663 1.00 0.00 H new ATOM 0 HB3 ASN A 52 55.588 -9.842 0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 52 53.981 -6.175 1.012 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.023 -6.516 -0.372 1.00 0.00 H new