USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 ASN : amide:sc= -0.854 K(o=-0.85,f=-0.18) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.512 K(o=-0.51,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 CYS SG : rot -37:sc= 0.127 USER MOD Single : A 31 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.42) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.85 X(o=-0.85,f=-1.1) USER MOD Single : A 42 THR OG1 : rot 72:sc= 1.29 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.176 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.450 6.921 13.965 1.00 0.00 N ATOM 219 CA HIS A 17 -3.760 5.497 13.898 1.00 0.00 C ATOM 220 C HIS A 17 -5.229 5.245 14.220 1.00 0.00 C ATOM 221 O HIS A 17 -5.837 4.311 13.697 1.00 0.00 O ATOM 222 CB HIS A 17 -2.872 4.715 14.868 1.00 0.00 C ATOM 223 CG HIS A 17 -1.528 4.372 14.305 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.624 5.323 13.881 1.00 0.00 N ATOM 225 CD2 HIS A 17 -0.934 3.173 14.099 1.00 0.00 C ATOM 226 CE1 HIS A 17 0.466 4.724 13.436 1.00 0.00 C ATOM 227 NE2 HIS A 17 0.304 3.419 13.559 1.00 0.00 N ATOM 0 HA HIS A 17 -3.565 5.155 12.881 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.737 5.301 15.777 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -3.382 3.795 15.154 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.356 2.203 14.319 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.341 5.217 13.039 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.988 2.709 13.296 1.00 0.00 H new ATOM 236 N GLU A 18 -5.794 6.083 15.084 1.00 0.00 N ATOM 237 CA GLU A 18 -7.192 5.950 15.475 1.00 0.00 C ATOM 238 C GLU A 18 -8.059 5.570 14.278 1.00 0.00 C ATOM 239 O GLU A 18 -8.742 4.547 14.293 1.00 0.00 O ATOM 240 CB GLU A 18 -7.699 7.255 16.092 1.00 0.00 C ATOM 241 CG GLU A 18 -9.199 7.270 16.337 1.00 0.00 C ATOM 242 CD GLU A 18 -9.614 6.349 17.467 1.00 0.00 C ATOM 243 OE1 GLU A 18 -8.952 5.306 17.655 1.00 0.00 O ATOM 244 OE2 GLU A 18 -10.600 6.668 18.162 1.00 0.00 O ATOM 0 H GLU A 18 -5.305 6.861 15.526 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.260 5.155 16.218 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.183 7.425 17.037 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.439 8.084 15.434 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.516 8.287 16.567 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.716 6.974 15.424 1.00 0.00 H new ATOM 251 N GLN A 19 -8.023 6.402 13.242 1.00 0.00 N ATOM 252 CA GLN A 19 -8.807 6.155 12.036 1.00 0.00 C ATOM 253 C GLN A 19 -8.106 5.146 11.131 1.00 0.00 C ATOM 254 O GLN A 19 -8.739 4.240 10.588 1.00 0.00 O ATOM 255 CB GLN A 19 -9.042 7.462 11.278 1.00 0.00 C ATOM 256 CG GLN A 19 -7.760 8.145 10.829 1.00 0.00 C ATOM 257 CD GLN A 19 -7.895 9.653 10.762 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.591 10.360 11.723 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.353 10.155 9.620 1.00 0.00 N ATOM 0 H GLN A 19 -7.460 7.252 13.213 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.770 5.741 12.336 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.661 7.259 10.404 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.604 8.145 11.915 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.955 7.886 11.517 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.475 7.766 9.848 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.593 9.532 8.849 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.465 11.163 9.515 1.00 0.00 H new ATOM 268 N LEU A 20 -6.799 5.311 10.971 1.00 0.00 N ATOM 269 CA LEU A 20 -6.011 4.416 10.129 1.00 0.00 C ATOM 270 C LEU A 20 -6.484 2.973 10.280 1.00 0.00 C ATOM 271 O LEU A 20 -6.838 2.320 9.297 1.00 0.00 O ATOM 272 CB LEU A 20 -4.528 4.518 10.489 1.00 0.00 C ATOM 273 CG LEU A 20 -3.544 4.055 9.414 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.653 4.933 8.176 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.121 4.065 9.954 1.00 0.00 C ATOM 0 H LEU A 20 -6.261 6.056 11.413 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.148 4.719 9.091 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.305 5.556 10.735 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.352 3.932 11.391 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.797 3.033 9.132 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.945 4.588 7.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.666 4.875 7.777 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.426 5.966 8.441 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.434 3.733 9.176 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.857 5.076 10.264 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.052 3.393 10.810 1.00 0.00 H new ATOM 287 N SER A 21 -6.489 2.483 11.515 1.00 0.00 N ATOM 288 CA SER A 21 -6.918 1.117 11.793 1.00 0.00 C ATOM 289 C SER A 21 -8.060 0.706 10.870 1.00 0.00 C ATOM 290 O SER A 21 -7.961 -0.283 10.144 1.00 0.00 O ATOM 291 CB SER A 21 -7.355 0.985 13.254 1.00 0.00 C ATOM 292 OG SER A 21 -7.565 -0.372 13.603 1.00 0.00 O ATOM 0 H SER A 21 -6.201 3.011 12.339 1.00 0.00 H new ATOM 0 HA SER A 21 -6.072 0.454 11.612 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.595 1.418 13.905 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.272 1.551 13.415 1.00 0.00 H new ATOM 0 HG SER A 21 -7.842 -0.429 14.541 1.00 0.00 H new ATOM 298 N ALA A 22 -9.144 1.475 10.902 1.00 0.00 N ATOM 299 CA ALA A 22 -10.305 1.193 10.067 1.00 0.00 C ATOM 300 C ALA A 22 -9.892 0.934 8.622 1.00 0.00 C ATOM 301 O ALA A 22 -10.195 -0.117 8.058 1.00 0.00 O ATOM 302 CB ALA A 22 -11.297 2.344 10.137 1.00 0.00 C ATOM 0 H ALA A 22 -9.242 2.298 11.497 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.785 0.291 10.447 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.159 2.120 9.509 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.625 2.480 11.168 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.819 3.258 9.785 1.00 0.00 H new ATOM 308 N LEU A 23 -9.199 1.900 8.028 1.00 0.00 N ATOM 309 CA LEU A 23 -8.745 1.778 6.648 1.00 0.00 C ATOM 310 C LEU A 23 -7.901 0.521 6.462 1.00 0.00 C ATOM 311 O LEU A 23 -8.130 -0.265 5.542 1.00 0.00 O ATOM 312 CB LEU A 23 -7.938 3.012 6.244 1.00 0.00 C ATOM 313 CG LEU A 23 -8.650 4.357 6.392 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.642 5.497 6.397 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.668 4.548 5.278 1.00 0.00 C ATOM 0 H LEU A 23 -8.940 2.776 8.481 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.624 1.702 6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.027 3.038 6.842 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.633 2.897 5.204 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.179 4.363 7.345 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.167 6.446 6.503 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.952 5.369 7.231 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.084 5.494 5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.165 5.511 5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.161 4.521 4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.409 3.750 5.321 1.00 0.00 H new ATOM 327 N LYS A 24 -6.924 0.335 7.343 1.00 0.00 N ATOM 328 CA LYS A 24 -6.047 -0.828 7.280 1.00 0.00 C ATOM 329 C LYS A 24 -6.857 -2.117 7.184 1.00 0.00 C ATOM 330 O LYS A 24 -6.611 -2.953 6.316 1.00 0.00 O ATOM 331 CB LYS A 24 -5.138 -0.874 8.510 1.00 0.00 C ATOM 332 CG LYS A 24 -3.944 0.060 8.420 1.00 0.00 C ATOM 333 CD LYS A 24 -3.202 0.147 9.743 1.00 0.00 C ATOM 334 CE LYS A 24 -2.266 -1.036 9.938 1.00 0.00 C ATOM 335 NZ LYS A 24 -2.008 -1.308 11.379 1.00 0.00 N ATOM 0 H LYS A 24 -6.720 0.976 8.110 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.432 -0.740 6.384 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.723 -0.618 9.393 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.781 -1.894 8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.264 -0.291 7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.280 1.054 8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.630 1.074 9.780 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.920 0.183 10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.699 -1.922 9.473 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.321 -0.839 9.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.366 -2.121 11.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.572 -0.472 11.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.906 -1.521 11.858 1.00 0.00 H new ATOM 349 N GLY A 25 -7.826 -2.269 8.082 1.00 0.00 N ATOM 350 CA GLY A 25 -8.659 -3.458 8.080 1.00 0.00 C ATOM 351 C GLY A 25 -9.533 -3.551 6.846 1.00 0.00 C ATOM 352 O GLY A 25 -9.490 -4.544 6.120 1.00 0.00 O ATOM 0 H GLY A 25 -8.049 -1.591 8.810 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.025 -4.342 8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.290 -3.458 8.969 1.00 0.00 H new ATOM 356 N SER A 26 -10.331 -2.514 6.608 1.00 0.00 N ATOM 357 CA SER A 26 -11.224 -2.485 5.456 1.00 0.00 C ATOM 358 C SER A 26 -10.551 -3.096 4.231 1.00 0.00 C ATOM 359 O SER A 26 -11.212 -3.674 3.368 1.00 0.00 O ATOM 360 CB SER A 26 -11.653 -1.049 5.152 1.00 0.00 C ATOM 361 OG SER A 26 -12.713 -1.021 4.211 1.00 0.00 O ATOM 0 H SER A 26 -10.377 -1.683 7.198 1.00 0.00 H new ATOM 0 HA SER A 26 -12.107 -3.077 5.698 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.967 -0.557 6.073 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.803 -0.487 4.764 1.00 0.00 H new ATOM 0 HG SER A 26 -12.970 -0.092 4.035 1.00 0.00 H new ATOM 367 N PHE A 27 -9.230 -2.966 4.162 1.00 0.00 N ATOM 368 CA PHE A 27 -8.465 -3.503 3.043 1.00 0.00 C ATOM 369 C PHE A 27 -8.485 -5.029 3.055 1.00 0.00 C ATOM 370 O PHE A 27 -8.854 -5.663 2.066 1.00 0.00 O ATOM 371 CB PHE A 27 -7.020 -3.000 3.096 1.00 0.00 C ATOM 372 CG PHE A 27 -6.246 -3.271 1.839 1.00 0.00 C ATOM 373 CD1 PHE A 27 -5.659 -4.507 1.624 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.103 -2.288 0.872 1.00 0.00 C ATOM 375 CE1 PHE A 27 -4.945 -4.760 0.467 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.391 -2.535 -0.286 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.809 -3.772 -0.489 1.00 0.00 C ATOM 0 H PHE A 27 -8.667 -2.493 4.869 1.00 0.00 H new ATOM 0 HA PHE A 27 -8.928 -3.157 2.119 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.024 -1.927 3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.510 -3.471 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -5.760 -5.282 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.553 -1.318 1.026 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.494 -5.729 0.311 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.289 -1.761 -1.033 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.250 -3.966 -1.392 1.00 0.00 H new ATOM 387 N CYS A 28 -8.085 -5.611 4.179 1.00 0.00 N ATOM 388 CA CYS A 28 -8.054 -7.063 4.320 1.00 0.00 C ATOM 389 C CYS A 28 -9.467 -7.636 4.346 1.00 0.00 C ATOM 390 O CYS A 28 -9.756 -8.631 3.680 1.00 0.00 O ATOM 391 CB CYS A 28 -7.308 -7.457 5.595 1.00 0.00 C ATOM 392 SG CYS A 28 -8.169 -7.014 7.122 1.00 0.00 S ATOM 0 H CYS A 28 -7.777 -5.100 5.007 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.529 -7.476 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.138 -8.534 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.328 -6.980 5.592 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.760 -5.866 6.970 1.00 0.00 H new ATOM 398 N ARG A 29 -10.343 -7.003 5.119 1.00 0.00 N ATOM 399 CA ARG A 29 -11.725 -7.452 5.234 1.00 0.00 C ATOM 400 C ARG A 29 -12.350 -7.648 3.855 1.00 0.00 C ATOM 401 O ARG A 29 -12.928 -8.695 3.567 1.00 0.00 O ATOM 402 CB ARG A 29 -12.547 -6.443 6.039 1.00 0.00 C ATOM 403 CG ARG A 29 -14.003 -6.842 6.212 1.00 0.00 C ATOM 404 CD ARG A 29 -14.719 -5.926 7.191 1.00 0.00 C ATOM 405 NE ARG A 29 -16.157 -5.875 6.941 1.00 0.00 N ATOM 406 CZ ARG A 29 -16.984 -6.882 7.201 1.00 0.00 C ATOM 407 NH1 ARG A 29 -16.518 -8.012 7.716 1.00 0.00 N ATOM 408 NH2 ARG A 29 -18.280 -6.760 6.946 1.00 0.00 N ATOM 0 H ARG A 29 -10.120 -6.177 5.675 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.727 -8.410 5.755 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.094 -6.320 7.023 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.501 -5.473 5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.507 -6.810 5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.060 -7.871 6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.540 -6.272 8.209 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.303 -4.921 7.118 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.548 -5.020 6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.522 -8.110 7.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.156 -8.783 7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.642 -5.893 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.914 -7.534 7.146 1.00 0.00 H new ATOM 422 N ASN A 30 -12.230 -6.632 3.007 1.00 0.00 N ATOM 423 CA ASN A 30 -12.783 -6.692 1.659 1.00 0.00 C ATOM 424 C ASN A 30 -11.770 -6.192 0.633 1.00 0.00 C ATOM 425 O ASN A 30 -11.288 -5.063 0.722 1.00 0.00 O ATOM 426 CB ASN A 30 -14.065 -5.861 1.574 1.00 0.00 C ATOM 427 CG ASN A 30 -13.926 -4.513 2.255 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.151 -4.387 3.459 1.00 0.00 O ATOM 429 ND2 ASN A 30 -13.553 -3.496 1.486 1.00 0.00 N ATOM 0 H ASN A 30 -11.755 -5.757 3.229 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.017 -7.733 1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.329 -5.711 0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.884 -6.414 2.033 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.443 -2.566 1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.377 -3.646 0.493 1.00 0.00 H new ATOM 436 N GLN A 31 -11.455 -7.041 -0.340 1.00 0.00 N ATOM 437 CA GLN A 31 -10.499 -6.684 -1.384 1.00 0.00 C ATOM 438 C GLN A 31 -10.632 -5.214 -1.764 1.00 0.00 C ATOM 439 O GLN A 31 -9.658 -4.462 -1.724 1.00 0.00 O ATOM 440 CB GLN A 31 -10.709 -7.564 -2.618 1.00 0.00 C ATOM 441 CG GLN A 31 -10.095 -8.948 -2.491 1.00 0.00 C ATOM 442 CD GLN A 31 -8.593 -8.905 -2.296 1.00 0.00 C ATOM 443 OE1 GLN A 31 -8.100 -8.960 -1.168 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.856 -8.806 -3.395 1.00 0.00 N ATOM 0 H GLN A 31 -11.846 -7.979 -0.428 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.494 -6.849 -0.995 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.778 -7.666 -2.803 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.281 -7.064 -3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.552 -9.468 -1.649 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.325 -9.527 -3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.307 -8.763 -4.309 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.839 -8.773 -3.326 1.00 0.00 H new ATOM 453 N PHE A 32 -11.842 -4.810 -2.133 1.00 0.00 N ATOM 454 CA PHE A 32 -12.103 -3.428 -2.521 1.00 0.00 C ATOM 455 C PHE A 32 -13.316 -2.874 -1.781 1.00 0.00 C ATOM 456 O PHE A 32 -14.293 -3.577 -1.523 1.00 0.00 O ATOM 457 CB PHE A 32 -12.327 -3.335 -4.033 1.00 0.00 C ATOM 458 CG PHE A 32 -13.282 -4.367 -4.562 1.00 0.00 C ATOM 459 CD1 PHE A 32 -12.917 -5.702 -4.621 1.00 0.00 C ATOM 460 CD2 PHE A 32 -14.544 -4.001 -4.998 1.00 0.00 C ATOM 461 CE1 PHE A 32 -13.794 -6.653 -5.108 1.00 0.00 C ATOM 462 CE2 PHE A 32 -15.426 -4.948 -5.487 1.00 0.00 C ATOM 463 CZ PHE A 32 -15.049 -6.276 -5.540 1.00 0.00 C ATOM 0 H PHE A 32 -12.659 -5.420 -2.172 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.232 -2.831 -2.251 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.706 -2.342 -4.276 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.369 -3.443 -4.542 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.937 -6.003 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.843 -2.964 -4.956 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -13.497 -7.691 -5.150 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -16.407 -4.650 -5.827 1.00 0.00 H new ATOM 0 HZ PHE A 32 -15.736 -7.018 -5.919 1.00 0.00 H new ATOM 473 N PRO A 33 -13.253 -1.581 -1.429 1.00 0.00 N ATOM 474 CA PRO A 33 -14.338 -0.902 -0.713 1.00 0.00 C ATOM 475 C PRO A 33 -15.574 -0.707 -1.584 1.00 0.00 C ATOM 476 O PRO A 33 -15.477 -0.251 -2.723 1.00 0.00 O ATOM 477 CB PRO A 33 -13.725 0.451 -0.343 1.00 0.00 C ATOM 478 CG PRO A 33 -12.662 0.678 -1.362 1.00 0.00 C ATOM 479 CD PRO A 33 -12.119 -0.682 -1.704 1.00 0.00 C ATOM 0 HA PRO A 33 -14.684 -1.478 0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.472 1.244 -0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.310 0.435 0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.068 1.170 -2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.877 1.324 -0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.805 -0.739 -2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.250 -0.933 -1.095 1.00 0.00 H new ATOM 487 N GLY A 34 -16.737 -1.053 -1.040 1.00 0.00 N ATOM 488 CA GLY A 34 -17.975 -0.908 -1.780 1.00 0.00 C ATOM 489 C GLY A 34 -18.602 0.461 -1.600 1.00 0.00 C ATOM 490 O GLY A 34 -17.922 1.417 -1.230 1.00 0.00 O ATOM 0 H GLY A 34 -16.843 -1.431 -0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.784 -1.080 -2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.680 -1.673 -1.455 1.00 0.00 H new ATOM 494 N GLN A 35 -19.901 0.554 -1.864 1.00 0.00 N ATOM 495 CA GLN A 35 -20.618 1.817 -1.730 1.00 0.00 C ATOM 496 C GLN A 35 -20.787 2.194 -0.263 1.00 0.00 C ATOM 497 O GLN A 35 -20.622 3.355 0.113 1.00 0.00 O ATOM 498 CB GLN A 35 -21.988 1.724 -2.406 1.00 0.00 C ATOM 499 CG GLN A 35 -21.961 2.072 -3.886 1.00 0.00 C ATOM 500 CD GLN A 35 -23.348 2.148 -4.492 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.350 2.198 -3.777 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.415 2.157 -5.819 1.00 0.00 N ATOM 0 H GLN A 35 -20.478 -0.229 -2.172 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.030 2.593 -2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.375 0.712 -2.286 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.682 2.393 -1.897 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -21.456 3.029 -4.021 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.375 1.324 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.560 2.114 -6.373 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.322 2.207 -6.284 1.00 0.00 H new ATOM 511 N SER A 36 -21.117 1.207 0.564 1.00 0.00 N ATOM 512 CA SER A 36 -21.312 1.437 1.989 1.00 0.00 C ATOM 513 C SER A 36 -19.975 1.647 2.695 1.00 0.00 C ATOM 514 O SER A 36 -19.848 2.510 3.562 1.00 0.00 O ATOM 515 CB SER A 36 -22.054 0.257 2.621 1.00 0.00 C ATOM 516 OG SER A 36 -21.388 -0.965 2.356 1.00 0.00 O ATOM 0 H SER A 36 -21.255 0.240 0.270 1.00 0.00 H new ATOM 0 HA SER A 36 -21.911 2.340 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 36 -22.131 0.407 3.698 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.071 0.212 2.232 1.00 0.00 H new ATOM 0 HG SER A 36 -21.881 -1.703 2.772 1.00 0.00 H new ATOM 522 N GLU A 37 -18.981 0.850 2.314 1.00 0.00 N ATOM 523 CA GLU A 37 -17.654 0.949 2.909 1.00 0.00 C ATOM 524 C GLU A 37 -17.147 2.387 2.873 1.00 0.00 C ATOM 525 O GLU A 37 -16.941 3.011 3.915 1.00 0.00 O ATOM 526 CB GLU A 37 -16.672 0.032 2.176 1.00 0.00 C ATOM 527 CG GLU A 37 -16.674 -1.397 2.691 1.00 0.00 C ATOM 528 CD GLU A 37 -17.806 -2.225 2.111 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.655 -2.721 0.975 1.00 0.00 O ATOM 530 OE2 GLU A 37 -18.841 -2.376 2.793 1.00 0.00 O ATOM 0 H GLU A 37 -19.070 0.130 1.597 1.00 0.00 H new ATOM 0 HA GLU A 37 -17.727 0.634 3.950 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -16.916 0.027 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -15.666 0.442 2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.722 -1.868 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -16.756 -1.387 3.778 1.00 0.00 H new ATOM 537 N VAL A 38 -16.946 2.908 1.666 1.00 0.00 N ATOM 538 CA VAL A 38 -16.464 4.273 1.494 1.00 0.00 C ATOM 539 C VAL A 38 -17.239 5.246 2.374 1.00 0.00 C ATOM 540 O VAL A 38 -16.678 5.862 3.279 1.00 0.00 O ATOM 541 CB VAL A 38 -16.574 4.725 0.026 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.280 6.212 -0.099 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.635 3.913 -0.854 1.00 0.00 C ATOM 0 H VAL A 38 -17.110 2.405 0.794 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.415 4.278 1.791 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.595 4.551 -0.313 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.363 6.513 -1.143 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.996 6.776 0.499 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.270 6.415 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.726 4.246 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.608 4.053 -0.517 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -15.897 2.857 -0.789 1.00 0.00 H new ATOM 553 N GLU A 39 -18.533 5.380 2.100 1.00 0.00 N ATOM 554 CA GLU A 39 -19.387 6.279 2.869 1.00 0.00 C ATOM 555 C GLU A 39 -19.160 6.098 4.366 1.00 0.00 C ATOM 556 O GLU A 39 -19.177 7.064 5.130 1.00 0.00 O ATOM 557 CB GLU A 39 -20.859 6.033 2.531 1.00 0.00 C ATOM 558 CG GLU A 39 -21.267 6.562 1.166 1.00 0.00 C ATOM 559 CD GLU A 39 -21.346 8.075 1.127 1.00 0.00 C ATOM 560 OE1 GLU A 39 -21.569 8.685 2.193 1.00 0.00 O ATOM 561 OE2 GLU A 39 -21.183 8.651 0.030 1.00 0.00 O ATOM 0 H GLU A 39 -19.013 4.878 1.352 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.127 7.303 2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.058 4.962 2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.481 6.501 3.294 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -20.551 6.220 0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.236 6.144 0.893 1.00 0.00 H new ATOM 568 N HIS A 40 -18.948 4.852 4.781 1.00 0.00 N ATOM 569 CA HIS A 40 -18.718 4.543 6.187 1.00 0.00 C ATOM 570 C HIS A 40 -17.368 5.081 6.648 1.00 0.00 C ATOM 571 O HIS A 40 -17.260 5.684 7.717 1.00 0.00 O ATOM 572 CB HIS A 40 -18.783 3.032 6.416 1.00 0.00 C ATOM 573 CG HIS A 40 -18.295 2.610 7.767 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.963 2.908 8.936 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.197 1.907 8.132 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.297 2.408 9.961 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.221 1.795 9.500 1.00 0.00 N ATOM 0 H HIS A 40 -18.931 4.041 4.163 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.501 5.026 6.772 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -19.813 2.698 6.290 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.189 2.531 5.651 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -16.442 1.508 7.470 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.583 2.487 10.999 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.522 1.316 10.068 1.00 0.00 H new ATOM 586 N LEU A 41 -16.340 4.861 5.835 1.00 0.00 N ATOM 587 CA LEU A 41 -14.995 5.324 6.160 1.00 0.00 C ATOM 588 C LEU A 41 -14.961 6.842 6.302 1.00 0.00 C ATOM 589 O LEU A 41 -14.768 7.370 7.398 1.00 0.00 O ATOM 590 CB LEU A 41 -14.007 4.880 5.079 1.00 0.00 C ATOM 591 CG LEU A 41 -13.923 3.374 4.825 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.447 3.099 3.407 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.999 2.713 5.837 1.00 0.00 C ATOM 0 H LEU A 41 -16.412 4.365 4.947 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.706 4.882 7.113 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.277 5.372 4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.015 5.238 5.353 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.920 2.949 4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.393 2.023 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.147 3.539 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.460 3.538 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.951 1.642 5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.001 3.142 5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.382 2.881 6.844 1.00 0.00 H new ATOM 605 N THR A 42 -15.153 7.540 5.188 1.00 0.00 N ATOM 606 CA THR A 42 -15.146 8.998 5.189 1.00 0.00 C ATOM 607 C THR A 42 -15.834 9.550 6.431 1.00 0.00 C ATOM 608 O THR A 42 -15.493 10.631 6.914 1.00 0.00 O ATOM 609 CB THR A 42 -15.842 9.564 3.935 1.00 0.00 C ATOM 610 OG1 THR A 42 -16.045 10.973 4.084 1.00 0.00 O ATOM 611 CG2 THR A 42 -17.178 8.875 3.701 1.00 0.00 C ATOM 0 H THR A 42 -15.315 7.120 4.273 1.00 0.00 H new ATOM 0 HA THR A 42 -14.101 9.309 5.187 1.00 0.00 H new ATOM 0 HB THR A 42 -15.200 9.379 3.074 1.00 0.00 H new ATOM 0 HG1 THR A 42 -15.184 11.437 4.014 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.651 9.291 2.811 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.017 7.806 3.561 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.825 9.034 4.563 1.00 0.00 H new ATOM 619 N LYS A 43 -16.805 8.804 6.946 1.00 0.00 N ATOM 620 CA LYS A 43 -17.541 9.218 8.134 1.00 0.00 C ATOM 621 C LYS A 43 -16.739 8.928 9.399 1.00 0.00 C ATOM 622 O LYS A 43 -16.602 9.788 10.269 1.00 0.00 O ATOM 623 CB LYS A 43 -18.891 8.500 8.199 1.00 0.00 C ATOM 624 CG LYS A 43 -19.970 9.158 7.356 1.00 0.00 C ATOM 625 CD LYS A 43 -21.282 8.397 7.437 1.00 0.00 C ATOM 626 CE LYS A 43 -22.350 9.031 6.559 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.398 8.050 6.163 1.00 0.00 N ATOM 0 H LYS A 43 -17.101 7.908 6.558 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.710 10.293 8.070 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.761 7.469 7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.224 8.463 9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.122 10.183 7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.641 9.209 6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.124 7.363 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.627 8.373 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.813 9.861 7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.885 9.446 5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -24.107 8.521 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -22.961 7.270 5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.860 7.672 7.015 1.00 0.00 H new ATOM 641 N VAL A 44 -16.209 7.712 9.494 1.00 0.00 N ATOM 642 CA VAL A 44 -15.419 7.310 10.651 1.00 0.00 C ATOM 643 C VAL A 44 -14.102 8.076 10.709 1.00 0.00 C ATOM 644 O VAL A 44 -13.763 8.675 11.731 1.00 0.00 O ATOM 645 CB VAL A 44 -15.120 5.800 10.629 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.556 5.347 11.967 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.374 5.014 10.277 1.00 0.00 C ATOM 0 H VAL A 44 -16.313 6.988 8.783 1.00 0.00 H new ATOM 0 HA VAL A 44 -16.012 7.543 11.536 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.370 5.607 9.862 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.351 4.277 11.932 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.632 5.887 12.174 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.280 5.552 12.755 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.144 3.949 10.266 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.147 5.211 11.020 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.730 5.319 9.293 1.00 0.00 H new ATOM 657 N THR A 45 -13.361 8.055 9.605 1.00 0.00 N ATOM 658 CA THR A 45 -12.081 8.747 9.531 1.00 0.00 C ATOM 659 C THR A 45 -12.276 10.251 9.380 1.00 0.00 C ATOM 660 O THR A 45 -11.450 11.043 9.832 1.00 0.00 O ATOM 661 CB THR A 45 -11.231 8.230 8.354 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.719 8.773 7.123 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.260 6.711 8.291 1.00 0.00 C ATOM 0 H THR A 45 -13.626 7.566 8.750 1.00 0.00 H new ATOM 0 HA THR A 45 -11.558 8.544 10.465 1.00 0.00 H new ATOM 0 HB THR A 45 -10.201 8.551 8.510 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.173 8.441 6.380 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.653 6.370 7.452 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.861 6.301 9.219 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.287 6.372 8.157 1.00 0.00 H new ATOM 671 N GLY A 46 -13.377 10.640 8.742 1.00 0.00 N ATOM 672 CA GLY A 46 -13.661 12.048 8.543 1.00 0.00 C ATOM 673 C GLY A 46 -13.154 12.560 7.209 1.00 0.00 C ATOM 674 O GLY A 46 -13.572 13.621 6.744 1.00 0.00 O ATOM 0 H GLY A 46 -14.077 10.004 8.360 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.737 12.211 8.606 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.204 12.625 9.347 1.00 0.00 H new ATOM 678 N LEU A 47 -12.251 11.805 6.593 1.00 0.00 N ATOM 679 CA LEU A 47 -11.684 12.190 5.305 1.00 0.00 C ATOM 680 C LEU A 47 -12.738 12.117 4.204 1.00 0.00 C ATOM 681 O LEU A 47 -13.560 11.203 4.177 1.00 0.00 O ATOM 682 CB LEU A 47 -10.502 11.284 4.956 1.00 0.00 C ATOM 683 CG LEU A 47 -9.468 11.072 6.062 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.574 9.886 5.737 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.638 12.331 6.264 1.00 0.00 C ATOM 0 H LEU A 47 -11.896 10.924 6.964 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.335 13.220 5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.892 10.310 4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.994 11.702 4.087 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.996 10.857 6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.844 9.751 6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.182 8.986 5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.053 10.070 4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.907 12.162 7.055 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.119 12.578 5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.292 13.157 6.545 1.00 0.00 H new ATOM 697 N SER A 48 -12.705 13.088 3.296 1.00 0.00 N ATOM 698 CA SER A 48 -13.657 13.136 2.193 1.00 0.00 C ATOM 699 C SER A 48 -13.569 11.871 1.344 1.00 0.00 C ATOM 700 O SER A 48 -12.516 11.242 1.254 1.00 0.00 O ATOM 701 CB SER A 48 -13.400 14.367 1.323 1.00 0.00 C ATOM 702 OG SER A 48 -13.561 15.562 2.067 1.00 0.00 O ATOM 0 H SER A 48 -12.029 13.852 3.303 1.00 0.00 H new ATOM 0 HA SER A 48 -14.660 13.201 2.614 1.00 0.00 H new ATOM 0 HB2 SER A 48 -12.390 14.323 0.915 1.00 0.00 H new ATOM 0 HB3 SER A 48 -14.087 14.367 0.476 1.00 0.00 H new ATOM 0 HG SER A 48 -13.389 16.334 1.488 1.00 0.00 H new ATOM 708 N THR A 49 -14.686 11.504 0.723 1.00 0.00 N ATOM 709 CA THR A 49 -14.738 10.314 -0.118 1.00 0.00 C ATOM 710 C THR A 49 -13.472 10.179 -0.956 1.00 0.00 C ATOM 711 O THR A 49 -12.819 9.136 -0.947 1.00 0.00 O ATOM 712 CB THR A 49 -15.960 10.341 -1.054 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.166 10.406 -0.283 1.00 0.00 O ATOM 714 CG2 THR A 49 -15.987 9.108 -1.945 1.00 0.00 C ATOM 0 H THR A 49 -15.567 12.014 0.787 1.00 0.00 H new ATOM 0 HA THR A 49 -14.821 9.457 0.550 1.00 0.00 H new ATOM 0 HB THR A 49 -15.886 11.225 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.939 10.425 -0.885 1.00 0.00 H new ATOM 0 HG21 THR A 49 -16.859 9.150 -2.597 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.082 9.077 -2.551 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.040 8.213 -1.326 1.00 0.00 H new ATOM 722 N ARG A 50 -13.132 11.240 -1.680 1.00 0.00 N ATOM 723 CA ARG A 50 -11.944 11.239 -2.526 1.00 0.00 C ATOM 724 C ARG A 50 -10.692 10.942 -1.705 1.00 0.00 C ATOM 725 O ARG A 50 -9.798 10.228 -2.157 1.00 0.00 O ATOM 726 CB ARG A 50 -11.794 12.587 -3.234 1.00 0.00 C ATOM 727 CG ARG A 50 -10.651 12.625 -4.236 1.00 0.00 C ATOM 728 CD ARG A 50 -10.830 13.750 -5.242 1.00 0.00 C ATOM 729 NE ARG A 50 -11.671 13.350 -6.368 1.00 0.00 N ATOM 730 CZ ARG A 50 -12.029 14.174 -7.347 1.00 0.00 C ATOM 731 NH1 ARG A 50 -11.620 15.435 -7.340 1.00 0.00 N ATOM 732 NH2 ARG A 50 -12.796 13.735 -8.337 1.00 0.00 N ATOM 0 H ARG A 50 -13.662 12.111 -1.698 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.062 10.455 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.725 12.823 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.637 13.365 -2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.707 12.755 -3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.594 11.671 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.275 14.612 -4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.854 14.064 -5.612 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.001 12.386 -6.404 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.029 15.775 -6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.897 16.065 -8.093 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -13.111 12.765 -8.347 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -13.071 14.368 -9.088 1.00 0.00 H new ATOM 746 N GLU A 51 -10.638 11.495 -0.498 1.00 0.00 N ATOM 747 CA GLU A 51 -9.496 11.289 0.386 1.00 0.00 C ATOM 748 C GLU A 51 -9.437 9.845 0.872 1.00 0.00 C ATOM 749 O GLU A 51 -8.358 9.280 1.048 1.00 0.00 O ATOM 750 CB GLU A 51 -9.570 12.240 1.582 1.00 0.00 C ATOM 751 CG GLU A 51 -9.089 13.648 1.272 1.00 0.00 C ATOM 752 CD GLU A 51 -9.165 14.569 2.474 1.00 0.00 C ATOM 753 OE1 GLU A 51 -8.249 14.514 3.321 1.00 0.00 O ATOM 754 OE2 GLU A 51 -10.140 15.342 2.570 1.00 0.00 O ATOM 0 H GLU A 51 -11.371 12.089 -0.110 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.589 11.500 -0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.600 12.287 1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.972 11.832 2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.060 13.606 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.690 14.063 0.463 1.00 0.00 H new ATOM 761 N VAL A 52 -10.607 9.252 1.089 1.00 0.00 N ATOM 762 CA VAL A 52 -10.690 7.873 1.555 1.00 0.00 C ATOM 763 C VAL A 52 -10.272 6.897 0.462 1.00 0.00 C ATOM 764 O VAL A 52 -9.524 5.951 0.712 1.00 0.00 O ATOM 765 CB VAL A 52 -12.116 7.523 2.022 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.228 6.037 2.329 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.498 8.358 3.236 1.00 0.00 C ATOM 0 H VAL A 52 -11.510 9.705 0.949 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.006 7.783 2.399 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.812 7.756 1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.242 5.809 2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.999 5.462 1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.523 5.774 3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.508 8.098 3.553 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.800 8.159 4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.460 9.416 2.977 1.00 0.00 H new ATOM 777 N ARG A 53 -10.759 7.132 -0.752 1.00 0.00 N ATOM 778 CA ARG A 53 -10.436 6.274 -1.885 1.00 0.00 C ATOM 779 C ARG A 53 -8.963 6.400 -2.260 1.00 0.00 C ATOM 780 O ARG A 53 -8.352 5.451 -2.753 1.00 0.00 O ATOM 781 CB ARG A 53 -11.312 6.628 -3.087 1.00 0.00 C ATOM 782 CG ARG A 53 -12.749 6.150 -2.956 1.00 0.00 C ATOM 783 CD ARG A 53 -13.671 6.882 -3.919 1.00 0.00 C ATOM 784 NE ARG A 53 -15.034 6.362 -3.875 1.00 0.00 N ATOM 785 CZ ARG A 53 -15.965 6.661 -4.774 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.680 7.473 -5.783 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.184 6.148 -4.666 1.00 0.00 N ATOM 0 H ARG A 53 -11.379 7.910 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.632 5.242 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.309 7.710 -3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -10.874 6.193 -3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.796 5.078 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.093 6.304 -1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.680 7.944 -3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.281 6.792 -4.933 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.286 5.734 -3.112 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.744 7.869 -5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.397 7.701 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.407 5.523 -3.892 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.898 6.379 -5.357 1.00 0.00 H new ATOM 801 N LYS A 54 -8.396 7.579 -2.025 1.00 0.00 N ATOM 802 CA LYS A 54 -6.995 7.832 -2.338 1.00 0.00 C ATOM 803 C LYS A 54 -6.083 6.928 -1.513 1.00 0.00 C ATOM 804 O LYS A 54 -5.234 6.223 -2.059 1.00 0.00 O ATOM 805 CB LYS A 54 -6.649 9.299 -2.076 1.00 0.00 C ATOM 806 CG LYS A 54 -5.343 9.739 -2.715 1.00 0.00 C ATOM 807 CD LYS A 54 -4.164 9.519 -1.782 1.00 0.00 C ATOM 808 CE LYS A 54 -2.841 9.601 -2.526 1.00 0.00 C ATOM 809 NZ LYS A 54 -2.317 10.994 -2.575 1.00 0.00 N ATOM 0 H LYS A 54 -8.887 8.375 -1.618 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.838 7.612 -3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.457 9.927 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.591 9.463 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.185 9.185 -3.640 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.405 10.794 -2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.183 10.266 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.254 8.543 -1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.110 8.955 -2.039 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.972 9.226 -3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.414 11.007 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.003 11.606 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.168 11.343 -1.607 1.00 0.00 H new ATOM 823 N TRP A 55 -6.263 6.955 -0.198 1.00 0.00 N ATOM 824 CA TRP A 55 -5.457 6.138 0.701 1.00 0.00 C ATOM 825 C TRP A 55 -5.293 4.725 0.153 1.00 0.00 C ATOM 826 O TRP A 55 -4.175 4.258 -0.065 1.00 0.00 O ATOM 827 CB TRP A 55 -6.096 6.089 2.090 1.00 0.00 C ATOM 828 CG TRP A 55 -5.266 5.355 3.100 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.370 5.901 3.975 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.254 3.944 3.337 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.803 4.912 4.742 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.328 3.703 4.371 1.00 0.00 C ATOM 833 CE3 TRP A 55 -5.937 2.860 2.778 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.069 2.423 4.854 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -5.678 1.590 3.258 1.00 0.00 C ATOM 836 CH2 TRP A 55 -4.752 1.380 4.288 1.00 0.00 C ATOM 0 H TRP A 55 -6.960 7.534 0.270 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.470 6.594 0.779 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.265 7.107 2.440 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.073 5.611 2.016 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.141 6.954 4.052 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.104 5.055 5.470 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.654 3.012 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.355 2.259 5.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.198 0.745 2.832 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.573 0.376 4.643 1.00 0.00 H new ATOM 847 N PHE A 56 -6.415 4.047 -0.069 1.00 0.00 N ATOM 848 CA PHE A 56 -6.395 2.686 -0.592 1.00 0.00 C ATOM 849 C PHE A 56 -5.296 2.521 -1.638 1.00 0.00 C ATOM 850 O PHE A 56 -4.592 1.512 -1.660 1.00 0.00 O ATOM 851 CB PHE A 56 -7.753 2.332 -1.202 1.00 0.00 C ATOM 852 CG PHE A 56 -8.718 1.742 -0.215 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.333 2.541 0.736 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.011 0.388 -0.235 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.222 2.001 1.646 1.00 0.00 C ATOM 856 CE2 PHE A 56 -9.899 -0.157 0.671 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.505 0.649 1.615 1.00 0.00 C ATOM 0 H PHE A 56 -7.349 4.418 0.105 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.188 2.008 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.193 3.230 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.603 1.625 -2.018 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.115 3.598 0.766 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.539 -0.249 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.695 2.635 2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.120 -1.214 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.198 0.224 2.326 1.00 0.00 H new ATOM 867 N SER A 57 -5.157 3.520 -2.504 1.00 0.00 N ATOM 868 CA SER A 57 -4.148 3.485 -3.556 1.00 0.00 C ATOM 869 C SER A 57 -2.752 3.314 -2.963 1.00 0.00 C ATOM 870 O SER A 57 -1.972 2.475 -3.416 1.00 0.00 O ATOM 871 CB SER A 57 -4.206 4.765 -4.391 1.00 0.00 C ATOM 872 OG SER A 57 -5.505 4.971 -4.920 1.00 0.00 O ATOM 0 H SER A 57 -5.730 4.363 -2.498 1.00 0.00 H new ATOM 0 HA SER A 57 -4.359 2.631 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 57 -3.921 5.618 -3.775 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.484 4.705 -5.205 1.00 0.00 H new ATOM 0 HG SER A 57 -5.516 5.796 -5.448 1.00 0.00 H new ATOM 878 N ASP A 58 -2.444 4.114 -1.949 1.00 0.00 N ATOM 879 CA ASP A 58 -1.144 4.051 -1.292 1.00 0.00 C ATOM 880 C ASP A 58 -0.826 2.627 -0.850 1.00 0.00 C ATOM 881 O ASP A 58 0.128 2.016 -1.331 1.00 0.00 O ATOM 882 CB ASP A 58 -1.111 4.992 -0.087 1.00 0.00 C ATOM 883 CG ASP A 58 0.302 5.357 0.325 1.00 0.00 C ATOM 884 OD1 ASP A 58 1.123 5.651 -0.569 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.585 5.350 1.540 1.00 0.00 O ATOM 0 H ASP A 58 -3.077 4.815 -1.564 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.387 4.366 -2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.663 5.901 -0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.621 4.520 0.753 1.00 0.00 H new ATOM 890 N ARG A 59 -1.632 2.105 0.069 1.00 0.00 N ATOM 891 CA ARG A 59 -1.435 0.752 0.578 1.00 0.00 C ATOM 892 C ARG A 59 -0.945 -0.179 -0.528 1.00 0.00 C ATOM 893 O ARG A 59 0.122 -0.783 -0.418 1.00 0.00 O ATOM 894 CB ARG A 59 -2.737 0.214 1.173 1.00 0.00 C ATOM 895 CG ARG A 59 -2.545 -1.018 2.042 1.00 0.00 C ATOM 896 CD ARG A 59 -1.764 -0.694 3.305 1.00 0.00 C ATOM 897 NE ARG A 59 -1.934 -1.718 4.332 1.00 0.00 N ATOM 898 CZ ARG A 59 -1.710 -1.507 5.625 1.00 0.00 C ATOM 899 NH1 ARG A 59 -1.311 -0.315 6.046 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.888 -2.489 6.499 1.00 0.00 N ATOM 0 H ARG A 59 -2.427 2.598 0.476 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.676 0.791 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.206 0.998 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.425 -0.027 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.518 -1.430 2.310 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.019 -1.786 1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.706 -0.597 3.062 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.091 0.269 3.696 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.241 -2.646 4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.175 0.443 5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.140 -0.156 7.039 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.197 -3.407 6.179 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.716 -2.326 7.491 1.00 0.00 H new ATOM 914 N ARG A 60 -1.733 -0.290 -1.593 1.00 0.00 N ATOM 915 CA ARG A 60 -1.382 -1.148 -2.717 1.00 0.00 C ATOM 916 C ARG A 60 0.013 -0.817 -3.239 1.00 0.00 C ATOM 917 O ARG A 60 0.880 -1.687 -3.318 1.00 0.00 O ATOM 918 CB ARG A 60 -2.408 -0.999 -3.842 1.00 0.00 C ATOM 919 CG ARG A 60 -3.713 -1.732 -3.578 1.00 0.00 C ATOM 920 CD ARG A 60 -3.589 -3.216 -3.886 1.00 0.00 C ATOM 921 NE ARG A 60 -4.884 -3.890 -3.861 1.00 0.00 N ATOM 922 CZ ARG A 60 -5.713 -3.931 -4.898 1.00 0.00 C ATOM 923 NH1 ARG A 60 -5.381 -3.340 -6.038 1.00 0.00 N ATOM 924 NH2 ARG A 60 -6.874 -4.564 -4.797 1.00 0.00 N ATOM 0 H ARG A 60 -2.619 0.204 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.385 -2.180 -2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.620 0.060 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.974 -1.371 -4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.003 -1.598 -2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.506 -1.298 -4.187 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.132 -3.346 -4.867 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.923 -3.683 -3.160 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.168 -4.355 -2.999 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.488 -2.853 -6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.018 -3.372 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.132 -5.020 -3.922 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.509 -4.594 -5.594 1.00 0.00 H new ATOM 938 N TYR A 61 0.221 0.446 -3.595 1.00 0.00 N ATOM 939 CA TYR A 61 1.509 0.892 -4.111 1.00 0.00 C ATOM 940 C TYR A 61 2.651 0.397 -3.229 1.00 0.00 C ATOM 941 O TYR A 61 3.647 -0.134 -3.721 1.00 0.00 O ATOM 942 CB TYR A 61 1.545 2.418 -4.203 1.00 0.00 C ATOM 943 CG TYR A 61 0.988 2.960 -5.501 1.00 0.00 C ATOM 944 CD1 TYR A 61 1.471 2.515 -6.726 1.00 0.00 C ATOM 945 CD2 TYR A 61 -0.019 3.916 -5.503 1.00 0.00 C ATOM 946 CE1 TYR A 61 0.967 3.007 -7.914 1.00 0.00 C ATOM 947 CE2 TYR A 61 -0.531 4.413 -6.686 1.00 0.00 C ATOM 948 CZ TYR A 61 -0.034 3.955 -7.888 1.00 0.00 C ATOM 949 OH TYR A 61 -0.540 4.449 -9.069 1.00 0.00 O ATOM 0 H TYR A 61 -0.486 1.179 -3.536 1.00 0.00 H new ATOM 0 HA TYR A 61 1.637 0.472 -5.109 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.979 2.837 -3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.575 2.756 -4.090 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.254 1.772 -6.749 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.409 4.278 -4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.354 2.652 -8.857 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -1.315 5.155 -6.670 1.00 0.00 H new ATOM 0 HH TYR A 61 -1.239 5.108 -8.875 1.00 0.00 H new