USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 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 Single : A 17 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-0.74) USER MOD Single : A 19 GLN : amide:sc= 1.11 K(o=1.1,f=-0.11) USER MOD Single : A 21 SER OG : rot -72:sc= 0.944 USER MOD Single : A 24 LYS NZ :NH3+ -121:sc= -0.219 (180deg=-1.73!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.97! C(o=-4!,f=-9.9!) USER MOD Single : A 31 GLN : amide:sc= -1.08! C(o=-1.1!,f=-8.2!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -1.62 X(o=-1.6,f=-1.9) USER MOD Single : A 42 THR OG1 : rot 35:sc= 0.142 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -140:sc= 0.117 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0195 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 -3.193 7.190 14.034 1.00 0.00 N ATOM 219 CA HIS A 17 -3.610 5.797 14.143 1.00 0.00 C ATOM 220 C HIS A 17 -5.112 5.697 14.393 1.00 0.00 C ATOM 221 O HIS A 17 -5.811 4.932 13.728 1.00 0.00 O ATOM 222 CB HIS A 17 -2.848 5.101 15.271 1.00 0.00 C ATOM 223 CG HIS A 17 -3.115 5.685 16.624 1.00 0.00 C ATOM 224 ND1 HIS A 17 -3.579 4.939 17.688 1.00 0.00 N ATOM 225 CD2 HIS A 17 -2.980 6.950 17.085 1.00 0.00 C ATOM 226 CE1 HIS A 17 -3.718 5.721 18.743 1.00 0.00 C ATOM 227 NE2 HIS A 17 -3.361 6.946 18.404 1.00 0.00 N ATOM 0 HA HIS A 17 -3.382 5.301 13.199 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.116 4.044 15.281 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.779 5.157 15.065 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.636 7.804 16.520 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.065 5.411 19.718 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.367 7.758 19.022 1.00 0.00 H new ATOM 236 N GLU A 18 -5.601 6.474 15.353 1.00 0.00 N ATOM 237 CA GLU A 18 -7.020 6.472 15.690 1.00 0.00 C ATOM 238 C GLU A 18 -7.877 6.318 14.436 1.00 0.00 C ATOM 239 O GLU A 18 -8.849 5.563 14.426 1.00 0.00 O ATOM 240 CB GLU A 18 -7.395 7.762 16.422 1.00 0.00 C ATOM 241 CG GLU A 18 -7.239 9.012 15.571 1.00 0.00 C ATOM 242 CD GLU A 18 -7.516 10.284 16.349 1.00 0.00 C ATOM 243 OE1 GLU A 18 -7.305 10.287 17.579 1.00 0.00 O ATOM 244 OE2 GLU A 18 -7.944 11.278 15.724 1.00 0.00 O ATOM 0 H GLU A 18 -5.036 7.113 15.912 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.210 5.622 16.346 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.428 7.690 16.761 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.773 7.859 17.312 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.227 9.049 15.169 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.918 8.955 14.720 1.00 0.00 H new ATOM 251 N GLN A 19 -7.507 7.038 13.382 1.00 0.00 N ATOM 252 CA GLN A 19 -8.242 6.981 12.123 1.00 0.00 C ATOM 253 C GLN A 19 -7.631 5.949 11.183 1.00 0.00 C ATOM 254 O GLN A 19 -8.335 5.098 10.635 1.00 0.00 O ATOM 255 CB GLN A 19 -8.253 8.356 11.453 1.00 0.00 C ATOM 256 CG GLN A 19 -9.220 9.339 12.095 1.00 0.00 C ATOM 257 CD GLN A 19 -8.797 10.781 11.907 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.703 11.179 12.312 1.00 0.00 O ATOM 259 NE2 GLN A 19 -9.663 11.577 11.290 1.00 0.00 N ATOM 0 H GLN A 19 -6.704 7.667 13.374 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.267 6.683 12.342 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.247 8.775 11.486 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.514 8.236 10.402 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.213 9.197 11.668 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.297 9.123 13.161 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.558 11.207 10.971 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.433 12.559 11.136 1.00 0.00 H new ATOM 268 N LEU A 20 -6.318 6.029 10.997 1.00 0.00 N ATOM 269 CA LEU A 20 -5.611 5.101 10.120 1.00 0.00 C ATOM 270 C LEU A 20 -6.116 3.675 10.317 1.00 0.00 C ATOM 271 O LEU A 20 -6.644 3.059 9.390 1.00 0.00 O ATOM 272 CB LEU A 20 -4.106 5.162 10.387 1.00 0.00 C ATOM 273 CG LEU A 20 -3.207 4.583 9.294 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.236 5.466 8.056 1.00 0.00 C ATOM 275 CD2 LEU A 20 -1.782 4.424 9.805 1.00 0.00 C ATOM 0 H LEU A 20 -5.721 6.727 11.441 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.803 5.396 9.089 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.827 6.204 10.545 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.900 4.632 11.317 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.586 3.598 9.021 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.590 5.038 7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.256 5.529 7.678 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.882 6.464 8.313 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.156 4.011 9.014 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.392 5.397 10.105 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.776 3.750 10.662 1.00 0.00 H new ATOM 287 N SER A 21 -5.952 3.156 11.530 1.00 0.00 N ATOM 288 CA SER A 21 -6.390 1.802 11.847 1.00 0.00 C ATOM 289 C SER A 21 -7.693 1.468 11.126 1.00 0.00 C ATOM 290 O SER A 21 -7.755 0.525 10.338 1.00 0.00 O ATOM 291 CB SER A 21 -6.577 1.645 13.358 1.00 0.00 C ATOM 292 OG SER A 21 -7.440 2.644 13.873 1.00 0.00 O ATOM 0 H SER A 21 -5.519 3.653 12.309 1.00 0.00 H new ATOM 0 HA SER A 21 -5.620 1.109 11.508 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.987 0.659 13.576 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.609 1.705 13.855 1.00 0.00 H new ATOM 0 HG SER A 21 -6.976 3.507 13.875 1.00 0.00 H new ATOM 298 N ALA A 22 -8.732 2.251 11.402 1.00 0.00 N ATOM 299 CA ALA A 22 -10.032 2.041 10.777 1.00 0.00 C ATOM 300 C ALA A 22 -9.880 1.604 9.325 1.00 0.00 C ATOM 301 O ALA A 22 -10.301 0.510 8.947 1.00 0.00 O ATOM 302 CB ALA A 22 -10.870 3.308 10.866 1.00 0.00 C ATOM 0 H ALA A 22 -8.698 3.035 12.053 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.542 1.243 11.316 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.838 3.138 10.396 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.017 3.574 11.913 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.356 4.121 10.354 1.00 0.00 H new ATOM 308 N LEU A 23 -9.277 2.465 8.513 1.00 0.00 N ATOM 309 CA LEU A 23 -9.070 2.169 7.100 1.00 0.00 C ATOM 310 C LEU A 23 -8.421 0.800 6.920 1.00 0.00 C ATOM 311 O LEU A 23 -8.906 -0.034 6.155 1.00 0.00 O ATOM 312 CB LEU A 23 -8.199 3.247 6.454 1.00 0.00 C ATOM 313 CG LEU A 23 -8.777 4.662 6.448 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.663 5.693 6.358 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.757 4.832 5.296 1.00 0.00 C ATOM 0 H LEU A 23 -8.923 3.374 8.809 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.044 2.157 6.611 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.240 3.270 6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.998 2.954 5.424 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.315 4.819 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.093 6.694 6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.998 5.586 7.215 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.097 5.538 5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.159 5.845 5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.242 4.656 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.573 4.117 5.404 1.00 0.00 H new ATOM 327 N LYS A 24 -7.322 0.573 7.633 1.00 0.00 N ATOM 328 CA LYS A 24 -6.608 -0.695 7.555 1.00 0.00 C ATOM 329 C LYS A 24 -7.558 -1.869 7.774 1.00 0.00 C ATOM 330 O LYS A 24 -7.489 -2.875 7.070 1.00 0.00 O ATOM 331 CB LYS A 24 -5.484 -0.735 8.593 1.00 0.00 C ATOM 332 CG LYS A 24 -4.208 -0.053 8.134 1.00 0.00 C ATOM 333 CD LYS A 24 -3.124 -0.123 9.197 1.00 0.00 C ATOM 334 CE LYS A 24 -2.403 -1.462 9.170 1.00 0.00 C ATOM 335 NZ LYS A 24 -3.092 -2.480 10.012 1.00 0.00 N ATOM 0 H LYS A 24 -6.907 1.252 8.271 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.177 -0.780 6.557 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.831 -0.259 9.510 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.263 -1.774 8.837 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.852 -0.525 7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.417 0.990 7.895 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.406 0.682 9.039 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.567 0.033 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.342 -1.821 8.143 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.380 -1.331 9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.440 -2.823 10.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.926 -2.051 10.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.392 -3.278 9.416 1.00 0.00 H new ATOM 349 N GLY A 25 -8.445 -1.732 8.754 1.00 0.00 N ATOM 350 CA GLY A 25 -9.397 -2.787 9.047 1.00 0.00 C ATOM 351 C GLY A 25 -10.201 -3.197 7.829 1.00 0.00 C ATOM 352 O GLY A 25 -9.904 -4.204 7.189 1.00 0.00 O ATOM 0 H GLY A 25 -8.521 -0.908 9.351 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.865 -3.655 9.436 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.076 -2.452 9.831 1.00 0.00 H new ATOM 356 N SER A 26 -11.226 -2.412 7.508 1.00 0.00 N ATOM 357 CA SER A 26 -12.080 -2.701 6.362 1.00 0.00 C ATOM 358 C SER A 26 -11.243 -3.073 5.141 1.00 0.00 C ATOM 359 O SER A 26 -11.509 -4.072 4.474 1.00 0.00 O ATOM 360 CB SER A 26 -12.965 -1.494 6.041 1.00 0.00 C ATOM 361 OG SER A 26 -14.188 -1.901 5.454 1.00 0.00 O ATOM 0 H SER A 26 -11.484 -1.572 8.025 1.00 0.00 H new ATOM 0 HA SER A 26 -12.715 -3.549 6.617 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.165 -0.933 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.438 -0.823 5.363 1.00 0.00 H new ATOM 0 HG SER A 26 -14.736 -1.112 5.260 1.00 0.00 H new ATOM 367 N PHE A 27 -10.232 -2.260 4.856 1.00 0.00 N ATOM 368 CA PHE A 27 -9.356 -2.500 3.714 1.00 0.00 C ATOM 369 C PHE A 27 -8.995 -3.979 3.609 1.00 0.00 C ATOM 370 O PHE A 27 -9.232 -4.615 2.582 1.00 0.00 O ATOM 371 CB PHE A 27 -8.083 -1.660 3.836 1.00 0.00 C ATOM 372 CG PHE A 27 -7.077 -1.936 2.755 1.00 0.00 C ATOM 373 CD1 PHE A 27 -7.134 -1.258 1.548 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.075 -2.874 2.946 1.00 0.00 C ATOM 375 CE1 PHE A 27 -6.211 -1.511 0.551 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.148 -3.131 1.954 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.215 -2.448 0.755 1.00 0.00 C ATOM 0 H PHE A 27 -9.998 -1.429 5.399 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.890 -2.209 2.809 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.351 -0.604 3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.624 -1.850 4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.909 -0.523 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.018 -3.411 3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -6.268 -0.977 -0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.372 -3.865 2.116 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.491 -2.646 -0.021 1.00 0.00 H new ATOM 387 N CYS A 28 -8.421 -4.520 4.679 1.00 0.00 N ATOM 388 CA CYS A 28 -8.024 -5.923 4.707 1.00 0.00 C ATOM 389 C CYS A 28 -9.189 -6.824 4.313 1.00 0.00 C ATOM 390 O CYS A 28 -9.015 -7.795 3.575 1.00 0.00 O ATOM 391 CB CYS A 28 -7.518 -6.303 6.099 1.00 0.00 C ATOM 392 SG CYS A 28 -7.045 -8.041 6.262 1.00 0.00 S ATOM 0 H CYS A 28 -8.220 -4.008 5.538 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.219 -6.063 3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.659 -5.679 6.345 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.295 -6.079 6.830 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.629 -8.266 7.473 1.00 0.00 H new ATOM 398 N ARG A 29 -10.378 -6.498 4.809 1.00 0.00 N ATOM 399 CA ARG A 29 -11.572 -7.280 4.511 1.00 0.00 C ATOM 400 C ARG A 29 -11.958 -7.144 3.042 1.00 0.00 C ATOM 401 O ARG A 29 -11.945 -8.120 2.293 1.00 0.00 O ATOM 402 CB ARG A 29 -12.735 -6.833 5.399 1.00 0.00 C ATOM 403 CG ARG A 29 -13.987 -7.680 5.235 1.00 0.00 C ATOM 404 CD ARG A 29 -14.852 -7.642 6.484 1.00 0.00 C ATOM 405 NE ARG A 29 -14.285 -8.441 7.567 1.00 0.00 N ATOM 406 CZ ARG A 29 -14.953 -8.767 8.667 1.00 0.00 C ATOM 407 NH1 ARG A 29 -16.207 -8.367 8.830 1.00 0.00 N ATOM 408 NH2 ARG A 29 -14.369 -9.497 9.609 1.00 0.00 N ATOM 0 H ARG A 29 -10.540 -5.697 5.419 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.350 -8.328 4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.418 -6.866 6.442 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.977 -5.795 5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.562 -7.320 4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.705 -8.710 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.965 -6.610 6.816 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.850 -8.011 6.245 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.323 -8.766 7.473 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.661 -7.807 8.109 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.717 -8.620 9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.405 -9.809 9.489 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.884 -9.746 10.453 1.00 0.00 H new ATOM 422 N ASN A 30 -12.302 -5.926 2.635 1.00 0.00 N ATOM 423 CA ASN A 30 -12.692 -5.663 1.255 1.00 0.00 C ATOM 424 C ASN A 30 -11.754 -4.647 0.609 1.00 0.00 C ATOM 425 O ASN A 30 -11.767 -3.467 0.958 1.00 0.00 O ATOM 426 CB ASN A 30 -14.133 -5.150 1.200 1.00 0.00 C ATOM 427 CG ASN A 30 -14.522 -4.665 -0.183 1.00 0.00 C ATOM 428 OD1 ASN A 30 -13.791 -4.870 -1.153 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.677 -4.018 -0.280 1.00 0.00 N ATOM 0 H ASN A 30 -12.318 -5.106 3.241 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.624 -6.598 0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.811 -5.946 1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.253 -4.336 1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.991 -3.668 -1.185 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.251 -3.871 0.551 1.00 0.00 H new ATOM 436 N GLN A 31 -10.944 -5.114 -0.334 1.00 0.00 N ATOM 437 CA GLN A 31 -10.000 -4.247 -1.029 1.00 0.00 C ATOM 438 C GLN A 31 -10.733 -3.243 -1.913 1.00 0.00 C ATOM 439 O GLN A 31 -10.316 -2.092 -2.040 1.00 0.00 O ATOM 440 CB GLN A 31 -9.036 -5.081 -1.874 1.00 0.00 C ATOM 441 CG GLN A 31 -7.890 -5.680 -1.077 1.00 0.00 C ATOM 442 CD GLN A 31 -8.362 -6.666 -0.027 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.519 -7.089 -0.031 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.468 -7.037 0.882 1.00 0.00 N ATOM 0 H GLN A 31 -10.922 -6.088 -0.635 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.431 -3.696 -0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.592 -5.885 -2.356 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.627 -4.455 -2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.202 -6.182 -1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.332 -4.879 -0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.520 -6.662 0.848 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.729 -7.697 1.614 1.00 0.00 H new ATOM 453 N PHE A 32 -11.827 -3.688 -2.523 1.00 0.00 N ATOM 454 CA PHE A 32 -12.617 -2.827 -3.396 1.00 0.00 C ATOM 455 C PHE A 32 -13.937 -2.443 -2.733 1.00 0.00 C ATOM 456 O PHE A 32 -14.988 -3.026 -3.000 1.00 0.00 O ATOM 457 CB PHE A 32 -12.889 -3.530 -4.729 1.00 0.00 C ATOM 458 CG PHE A 32 -11.677 -3.635 -5.610 1.00 0.00 C ATOM 459 CD1 PHE A 32 -10.622 -4.462 -5.264 1.00 0.00 C ATOM 460 CD2 PHE A 32 -11.594 -2.904 -6.784 1.00 0.00 C ATOM 461 CE1 PHE A 32 -9.505 -4.560 -6.072 1.00 0.00 C ATOM 462 CE2 PHE A 32 -10.480 -2.998 -7.597 1.00 0.00 C ATOM 463 CZ PHE A 32 -9.434 -3.827 -7.240 1.00 0.00 C ATOM 0 H PHE A 32 -12.186 -4.638 -2.429 1.00 0.00 H new ATOM 0 HA PHE A 32 -12.046 -1.917 -3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.272 -4.531 -4.531 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.671 -2.989 -5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.672 -5.038 -4.352 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -12.408 -2.254 -7.067 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.689 -5.209 -5.790 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.427 -2.424 -8.510 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.562 -3.902 -7.873 1.00 0.00 H new ATOM 473 N PRO A 33 -13.881 -1.439 -1.846 1.00 0.00 N ATOM 474 CA PRO A 33 -15.062 -0.953 -1.126 1.00 0.00 C ATOM 475 C PRO A 33 -16.040 -0.223 -2.040 1.00 0.00 C ATOM 476 O PRO A 33 -15.705 0.805 -2.627 1.00 0.00 O ATOM 477 CB PRO A 33 -14.475 0.010 -0.091 1.00 0.00 C ATOM 478 CG PRO A 33 -13.187 0.466 -0.687 1.00 0.00 C ATOM 479 CD PRO A 33 -12.663 -0.699 -1.479 1.00 0.00 C ATOM 0 HA PRO A 33 -15.638 -1.769 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.145 0.850 0.094 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.315 -0.487 0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.339 1.336 -1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.480 0.760 0.089 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.112 -0.370 -2.360 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.983 -1.313 -0.888 1.00 0.00 H new ATOM 487 N GLY A 34 -17.250 -0.761 -2.155 1.00 0.00 N ATOM 488 CA GLY A 34 -18.258 -0.146 -2.999 1.00 0.00 C ATOM 489 C GLY A 34 -18.735 1.186 -2.456 1.00 0.00 C ATOM 490 O GLY A 34 -17.990 1.886 -1.768 1.00 0.00 O ATOM 0 H GLY A 34 -17.550 -1.612 -1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.851 -0.002 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.108 -0.821 -3.095 1.00 0.00 H new ATOM 494 N GLN A 35 -19.977 1.540 -2.768 1.00 0.00 N ATOM 495 CA GLN A 35 -20.551 2.800 -2.308 1.00 0.00 C ATOM 496 C GLN A 35 -20.739 2.792 -0.795 1.00 0.00 C ATOM 497 O GLN A 35 -20.329 3.725 -0.103 1.00 0.00 O ATOM 498 CB GLN A 35 -21.891 3.057 -2.999 1.00 0.00 C ATOM 499 CG GLN A 35 -22.209 4.532 -3.180 1.00 0.00 C ATOM 500 CD GLN A 35 -23.286 4.774 -4.219 1.00 0.00 C ATOM 501 OE1 GLN A 35 -24.350 4.155 -4.183 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.015 5.678 -5.153 1.00 0.00 N ATOM 0 H GLN A 35 -20.605 0.973 -3.337 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.858 3.601 -2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -21.886 2.573 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.686 2.591 -2.417 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -22.530 4.950 -2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.302 5.062 -3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.120 6.167 -5.145 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -23.702 5.883 -5.879 1.00 0.00 H new ATOM 511 N SER A 36 -21.361 1.734 -0.285 1.00 0.00 N ATOM 512 CA SER A 36 -21.607 1.607 1.145 1.00 0.00 C ATOM 513 C SER A 36 -20.298 1.649 1.929 1.00 0.00 C ATOM 514 O SER A 36 -20.098 2.518 2.776 1.00 0.00 O ATOM 515 CB SER A 36 -22.350 0.303 1.443 1.00 0.00 C ATOM 516 OG SER A 36 -23.732 0.425 1.152 1.00 0.00 O ATOM 0 H SER A 36 -21.704 0.952 -0.843 1.00 0.00 H new ATOM 0 HA SER A 36 -22.225 2.449 1.457 1.00 0.00 H new ATOM 0 HB2 SER A 36 -21.921 -0.507 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.218 0.037 2.492 1.00 0.00 H new ATOM 0 HG SER A 36 -24.184 -0.422 1.349 1.00 0.00 H new ATOM 522 N GLU A 37 -19.410 0.704 1.636 1.00 0.00 N ATOM 523 CA GLU A 37 -18.120 0.632 2.312 1.00 0.00 C ATOM 524 C GLU A 37 -17.557 2.029 2.560 1.00 0.00 C ATOM 525 O GLU A 37 -17.316 2.420 3.702 1.00 0.00 O ATOM 526 CB GLU A 37 -17.130 -0.189 1.484 1.00 0.00 C ATOM 527 CG GLU A 37 -17.164 -1.676 1.794 1.00 0.00 C ATOM 528 CD GLU A 37 -18.448 -2.339 1.332 1.00 0.00 C ATOM 529 OE1 GLU A 37 -18.855 -2.100 0.175 1.00 0.00 O ATOM 530 OE2 GLU A 37 -19.045 -3.096 2.125 1.00 0.00 O ATOM 0 H GLU A 37 -19.560 -0.022 0.935 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.270 0.143 3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.345 -0.042 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.122 0.187 1.660 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -16.315 -2.163 1.314 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -17.050 -1.822 2.868 1.00 0.00 H new ATOM 537 N VAL A 38 -17.351 2.777 1.481 1.00 0.00 N ATOM 538 CA VAL A 38 -16.818 4.131 1.579 1.00 0.00 C ATOM 539 C VAL A 38 -17.693 5.002 2.473 1.00 0.00 C ATOM 540 O VAL A 38 -17.226 5.549 3.471 1.00 0.00 O ATOM 541 CB VAL A 38 -16.701 4.791 0.192 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.101 6.183 0.312 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.873 3.922 -0.743 1.00 0.00 C ATOM 0 H VAL A 38 -17.545 2.468 0.528 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.824 4.049 2.018 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.701 4.888 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.026 6.633 -0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.739 6.801 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.108 6.114 0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.801 4.403 -1.718 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.874 3.791 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.351 2.949 -0.853 1.00 0.00 H new ATOM 553 N GLU A 39 -18.964 5.126 2.106 1.00 0.00 N ATOM 554 CA GLU A 39 -19.905 5.934 2.875 1.00 0.00 C ATOM 555 C GLU A 39 -19.668 5.764 4.374 1.00 0.00 C ATOM 556 O GLU A 39 -19.748 6.726 5.138 1.00 0.00 O ATOM 557 CB GLU A 39 -21.345 5.547 2.530 1.00 0.00 C ATOM 558 CG GLU A 39 -21.834 6.138 1.219 1.00 0.00 C ATOM 559 CD GLU A 39 -23.336 6.348 1.199 1.00 0.00 C ATOM 560 OE1 GLU A 39 -24.067 5.375 0.916 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.781 7.484 1.465 1.00 0.00 O ATOM 0 H GLU A 39 -19.366 4.678 1.282 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.744 6.980 2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.419 4.461 2.479 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -22.003 5.874 3.335 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.335 7.092 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.552 5.477 0.399 1.00 0.00 H new ATOM 568 N HIS A 40 -19.375 4.535 4.786 1.00 0.00 N ATOM 569 CA HIS A 40 -19.125 4.239 6.192 1.00 0.00 C ATOM 570 C HIS A 40 -17.794 4.832 6.645 1.00 0.00 C ATOM 571 O HIS A 40 -17.749 5.659 7.557 1.00 0.00 O ATOM 572 CB HIS A 40 -19.129 2.728 6.426 1.00 0.00 C ATOM 573 CG HIS A 40 -18.690 2.333 7.802 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.307 2.788 8.948 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.689 1.520 8.212 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.703 2.273 10.005 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.718 1.499 9.585 1.00 0.00 N ATOM 0 H HIS A 40 -19.305 3.728 4.166 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.923 4.692 6.780 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.134 2.344 6.250 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.474 2.254 5.695 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -16.996 0.987 7.578 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.969 2.454 11.036 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.082 0.971 10.183 1.00 0.00 H new ATOM 586 N LEU A 41 -16.713 4.405 6.002 1.00 0.00 N ATOM 587 CA LEU A 41 -15.380 4.892 6.339 1.00 0.00 C ATOM 588 C LEU A 41 -15.352 6.417 6.377 1.00 0.00 C ATOM 589 O LEU A 41 -14.923 7.017 7.364 1.00 0.00 O ATOM 590 CB LEU A 41 -14.356 4.378 5.327 1.00 0.00 C ATOM 591 CG LEU A 41 -14.174 2.860 5.268 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.557 2.447 3.941 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.314 2.382 6.429 1.00 0.00 C ATOM 0 H LEU A 41 -16.733 3.722 5.244 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.123 4.516 7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.647 4.728 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.391 4.831 5.555 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.155 2.392 5.350 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.435 1.364 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.209 2.756 3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.583 2.924 3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.195 1.300 6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.335 2.858 6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.796 2.645 7.371 1.00 0.00 H new ATOM 605 N THR A 42 -15.815 7.040 5.298 1.00 0.00 N ATOM 606 CA THR A 42 -15.844 8.494 5.208 1.00 0.00 C ATOM 607 C THR A 42 -16.267 9.119 6.533 1.00 0.00 C ATOM 608 O THR A 42 -15.833 10.217 6.880 1.00 0.00 O ATOM 609 CB THR A 42 -16.803 8.970 4.100 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.973 8.144 4.078 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.121 8.929 2.741 1.00 0.00 C ATOM 0 H THR A 42 -16.175 6.559 4.474 1.00 0.00 H new ATOM 0 HA THR A 42 -14.831 8.815 4.964 1.00 0.00 H new ATOM 0 HB THR A 42 -17.090 10.000 4.314 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.195 7.867 4.991 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.817 9.269 1.974 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.247 9.580 2.753 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.810 7.908 2.521 1.00 0.00 H new ATOM 619 N LYS A 43 -17.116 8.411 7.270 1.00 0.00 N ATOM 620 CA LYS A 43 -17.597 8.894 8.559 1.00 0.00 C ATOM 621 C LYS A 43 -16.739 8.352 9.698 1.00 0.00 C ATOM 622 O LYS A 43 -16.500 9.041 10.691 1.00 0.00 O ATOM 623 CB LYS A 43 -19.057 8.486 8.768 1.00 0.00 C ATOM 624 CG LYS A 43 -20.021 9.168 7.813 1.00 0.00 C ATOM 625 CD LYS A 43 -21.448 8.686 8.022 1.00 0.00 C ATOM 626 CE LYS A 43 -22.305 8.930 6.790 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.756 8.961 7.121 1.00 0.00 N ATOM 0 H LYS A 43 -17.485 7.500 6.997 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.527 9.982 8.560 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.144 7.406 8.650 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.348 8.719 9.792 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.976 10.247 7.958 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.716 8.971 6.785 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.443 7.622 8.258 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.885 9.200 8.878 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.017 9.875 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.117 8.147 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -24.306 9.130 6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -24.037 8.050 7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.940 9.725 7.802 1.00 0.00 H new ATOM 641 N VAL A 44 -16.276 7.114 9.548 1.00 0.00 N ATOM 642 CA VAL A 44 -15.443 6.482 10.562 1.00 0.00 C ATOM 643 C VAL A 44 -14.193 7.310 10.842 1.00 0.00 C ATOM 644 O VAL A 44 -13.739 7.403 11.983 1.00 0.00 O ATOM 645 CB VAL A 44 -15.021 5.063 10.136 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.231 4.385 11.246 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.240 4.236 9.757 1.00 0.00 C ATOM 0 H VAL A 44 -16.465 6.530 8.733 1.00 0.00 H new ATOM 0 HA VAL A 44 -16.043 6.418 11.470 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.377 5.142 9.260 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.941 3.384 10.927 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.337 4.969 11.465 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.848 4.316 12.142 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.923 3.237 9.459 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.911 4.164 10.613 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.761 4.714 8.927 1.00 0.00 H new ATOM 657 N THR A 45 -13.642 7.911 9.793 1.00 0.00 N ATOM 658 CA THR A 45 -12.444 8.730 9.924 1.00 0.00 C ATOM 659 C THR A 45 -12.761 10.206 9.710 1.00 0.00 C ATOM 660 O THR A 45 -12.203 11.075 10.379 1.00 0.00 O ATOM 661 CB THR A 45 -11.356 8.301 8.922 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.694 8.754 7.606 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.193 6.789 8.916 1.00 0.00 C ATOM 0 H THR A 45 -14.007 7.846 8.843 1.00 0.00 H new ATOM 0 HA THR A 45 -12.072 8.583 10.938 1.00 0.00 H new ATOM 0 HB THR A 45 -10.413 8.752 9.229 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.468 8.059 6.953 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.419 6.509 8.201 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.907 6.450 9.912 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.136 6.323 8.631 1.00 0.00 H new ATOM 671 N GLY A 46 -13.663 10.483 8.773 1.00 0.00 N ATOM 672 CA GLY A 46 -14.040 11.855 8.488 1.00 0.00 C ATOM 673 C GLY A 46 -13.362 12.396 7.246 1.00 0.00 C ATOM 674 O GLY A 46 -13.799 13.398 6.677 1.00 0.00 O ATOM 0 H GLY A 46 -14.139 9.781 8.206 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.121 11.913 8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.784 12.484 9.341 1.00 0.00 H new ATOM 678 N LEU A 47 -12.291 11.734 6.822 1.00 0.00 N ATOM 679 CA LEU A 47 -11.549 12.156 5.639 1.00 0.00 C ATOM 680 C LEU A 47 -12.456 12.193 4.412 1.00 0.00 C ATOM 681 O LEU A 47 -13.358 11.369 4.270 1.00 0.00 O ATOM 682 CB LEU A 47 -10.372 11.213 5.388 1.00 0.00 C ATOM 683 CG LEU A 47 -9.421 10.997 6.566 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.677 9.680 6.417 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.441 12.156 6.678 1.00 0.00 C ATOM 0 H LEU A 47 -11.917 10.903 7.280 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.169 13.162 5.818 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.767 10.244 5.084 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.795 11.600 4.548 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.011 10.955 7.482 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.005 9.544 7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.393 8.859 6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.098 9.692 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.772 11.986 7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -7.857 12.229 5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.991 13.084 6.833 1.00 0.00 H new ATOM 697 N SER A 48 -12.208 13.154 3.528 1.00 0.00 N ATOM 698 CA SER A 48 -13.003 13.300 2.314 1.00 0.00 C ATOM 699 C SER A 48 -13.092 11.976 1.562 1.00 0.00 C ATOM 700 O SER A 48 -12.138 11.197 1.536 1.00 0.00 O ATOM 701 CB SER A 48 -12.399 14.376 1.410 1.00 0.00 C ATOM 702 OG SER A 48 -12.200 15.587 2.120 1.00 0.00 O ATOM 0 H SER A 48 -11.463 13.843 3.630 1.00 0.00 H new ATOM 0 HA SER A 48 -14.010 13.602 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.448 14.026 1.008 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.058 14.553 0.560 1.00 0.00 H new ATOM 0 HG SER A 48 -11.812 16.258 1.520 1.00 0.00 H new ATOM 708 N THR A 49 -14.244 11.729 0.946 1.00 0.00 N ATOM 709 CA THR A 49 -14.459 10.500 0.192 1.00 0.00 C ATOM 710 C THR A 49 -13.271 10.195 -0.712 1.00 0.00 C ATOM 711 O THR A 49 -12.854 9.043 -0.838 1.00 0.00 O ATOM 712 CB THR A 49 -15.735 10.584 -0.666 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.803 11.156 0.097 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.143 9.207 -1.166 1.00 0.00 C ATOM 0 H THR A 49 -15.042 12.364 0.955 1.00 0.00 H new ATOM 0 HA THR A 49 -14.572 9.697 0.921 1.00 0.00 H new ATOM 0 HB THR A 49 -15.525 11.218 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.610 11.207 -0.457 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.047 9.292 -1.770 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.340 8.787 -1.772 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.335 8.553 -0.315 1.00 0.00 H new ATOM 722 N ARG A 50 -12.728 11.233 -1.340 1.00 0.00 N ATOM 723 CA ARG A 50 -11.588 11.074 -2.234 1.00 0.00 C ATOM 724 C ARG A 50 -10.341 10.663 -1.457 1.00 0.00 C ATOM 725 O ARG A 50 -9.511 9.902 -1.954 1.00 0.00 O ATOM 726 CB ARG A 50 -11.322 12.377 -2.992 1.00 0.00 C ATOM 727 CG ARG A 50 -10.518 12.186 -4.267 1.00 0.00 C ATOM 728 CD ARG A 50 -11.393 11.686 -5.407 1.00 0.00 C ATOM 729 NE ARG A 50 -10.859 12.065 -6.713 1.00 0.00 N ATOM 730 CZ ARG A 50 -11.236 11.499 -7.854 1.00 0.00 C ATOM 731 NH1 ARG A 50 -12.145 10.532 -7.850 1.00 0.00 N ATOM 732 NH2 ARG A 50 -10.705 11.899 -9.002 1.00 0.00 N ATOM 0 H ARG A 50 -13.060 12.193 -1.246 1.00 0.00 H new ATOM 0 HA ARG A 50 -11.826 10.287 -2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.275 12.844 -3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.790 13.067 -2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -10.053 13.130 -4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -9.711 11.475 -4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.477 10.601 -5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -12.399 12.090 -5.296 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.158 12.805 -6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -12.556 10.222 -6.969 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.433 10.099 -8.728 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.006 12.642 -9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.995 11.463 -9.877 1.00 0.00 H new ATOM 746 N GLU A 51 -10.217 11.171 -0.234 1.00 0.00 N ATOM 747 CA GLU A 51 -9.071 10.856 0.611 1.00 0.00 C ATOM 748 C GLU A 51 -9.133 9.410 1.096 1.00 0.00 C ATOM 749 O GLU A 51 -8.107 8.747 1.237 1.00 0.00 O ATOM 750 CB GLU A 51 -9.017 11.806 1.809 1.00 0.00 C ATOM 751 CG GLU A 51 -8.253 13.090 1.533 1.00 0.00 C ATOM 752 CD GLU A 51 -8.158 13.986 2.753 1.00 0.00 C ATOM 753 OE1 GLU A 51 -9.024 13.868 3.645 1.00 0.00 O ATOM 754 OE2 GLU A 51 -7.217 14.805 2.815 1.00 0.00 O ATOM 0 H GLU A 51 -10.896 11.802 0.193 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.167 10.982 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.034 12.056 2.110 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.553 11.291 2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.249 12.844 1.189 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.743 13.633 0.725 1.00 0.00 H new ATOM 761 N VAL A 52 -10.347 8.929 1.351 1.00 0.00 N ATOM 762 CA VAL A 52 -10.544 7.564 1.820 1.00 0.00 C ATOM 763 C VAL A 52 -10.196 6.553 0.734 1.00 0.00 C ATOM 764 O VAL A 52 -9.560 5.533 1.001 1.00 0.00 O ATOM 765 CB VAL A 52 -11.998 7.331 2.274 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.234 5.860 2.580 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.322 8.194 3.485 1.00 0.00 C ATOM 0 H VAL A 52 -11.207 9.465 1.240 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.877 7.423 2.671 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.664 7.619 1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.266 5.716 2.899 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.044 5.267 1.685 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.561 5.541 3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.353 8.017 3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.650 7.938 4.304 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.196 9.245 3.227 1.00 0.00 H new ATOM 777 N ARG A 53 -10.615 6.844 -0.493 1.00 0.00 N ATOM 778 CA ARG A 53 -10.347 5.960 -1.621 1.00 0.00 C ATOM 779 C ARG A 53 -8.911 6.124 -2.111 1.00 0.00 C ATOM 780 O ARG A 53 -8.327 5.199 -2.677 1.00 0.00 O ATOM 781 CB ARG A 53 -11.323 6.247 -2.765 1.00 0.00 C ATOM 782 CG ARG A 53 -12.642 5.503 -2.640 1.00 0.00 C ATOM 783 CD ARG A 53 -13.747 6.195 -3.423 1.00 0.00 C ATOM 784 NE ARG A 53 -13.581 6.033 -4.865 1.00 0.00 N ATOM 785 CZ ARG A 53 -14.301 6.690 -5.767 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.233 7.550 -5.377 1.00 0.00 N ATOM 787 NH2 ARG A 53 -14.090 6.489 -7.061 1.00 0.00 N ATOM 0 H ARG A 53 -11.141 7.685 -0.731 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.483 4.932 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.522 7.318 -2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -10.851 5.977 -3.710 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.521 4.482 -3.003 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.925 5.436 -1.590 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.713 5.790 -3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.756 7.257 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.873 5.379 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.398 7.708 -4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.785 8.054 -6.071 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.374 5.829 -7.364 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.644 6.994 -7.753 1.00 0.00 H new ATOM 801 N LYS A 54 -8.348 7.307 -1.891 1.00 0.00 N ATOM 802 CA LYS A 54 -6.980 7.592 -2.308 1.00 0.00 C ATOM 803 C LYS A 54 -5.988 6.699 -1.571 1.00 0.00 C ATOM 804 O LYS A 54 -5.034 6.195 -2.163 1.00 0.00 O ATOM 805 CB LYS A 54 -6.644 9.064 -2.054 1.00 0.00 C ATOM 806 CG LYS A 54 -5.240 9.451 -2.485 1.00 0.00 C ATOM 807 CD LYS A 54 -5.160 9.682 -3.984 1.00 0.00 C ATOM 808 CE LYS A 54 -3.718 9.689 -4.471 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.622 10.048 -5.912 1.00 0.00 N ATOM 0 H LYS A 54 -8.818 8.084 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.902 7.386 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.363 9.689 -2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.760 9.276 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.934 10.356 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.541 8.665 -2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.717 8.902 -4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.634 10.632 -4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.139 10.399 -3.880 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.276 8.706 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.624 10.042 -6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.154 9.357 -6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.021 10.997 -6.061 1.00 0.00 H new ATOM 823 N TRP A 55 -6.220 6.508 -0.277 1.00 0.00 N ATOM 824 CA TRP A 55 -5.346 5.674 0.540 1.00 0.00 C ATOM 825 C TRP A 55 -5.353 4.231 0.047 1.00 0.00 C ATOM 826 O TRP A 55 -4.301 3.649 -0.216 1.00 0.00 O ATOM 827 CB TRP A 55 -5.782 5.726 2.005 1.00 0.00 C ATOM 828 CG TRP A 55 -4.936 4.879 2.908 1.00 0.00 C ATOM 829 CD1 TRP A 55 -3.791 5.258 3.550 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.167 3.513 3.264 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.298 4.207 4.286 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.124 3.126 4.128 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.154 2.579 2.941 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.041 1.845 4.668 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.071 1.308 3.478 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.021 0.951 4.335 1.00 0.00 C ATOM 0 H TRP A 55 -7.005 6.919 0.228 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.331 6.063 0.455 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.747 6.759 2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.819 5.400 2.080 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -3.340 6.238 3.488 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -2.453 4.229 4.858 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.968 2.845 2.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.231 1.567 5.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.828 0.578 3.233 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.985 -0.049 4.740 1.00 0.00 H new ATOM 847 N PHE A 56 -6.546 3.659 -0.077 1.00 0.00 N ATOM 848 CA PHE A 56 -6.690 2.282 -0.539 1.00 0.00 C ATOM 849 C PHE A 56 -5.694 1.976 -1.654 1.00 0.00 C ATOM 850 O PHE A 56 -5.065 0.919 -1.665 1.00 0.00 O ATOM 851 CB PHE A 56 -8.117 2.034 -1.031 1.00 0.00 C ATOM 852 CG PHE A 56 -9.054 1.579 0.051 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.369 2.415 1.110 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.619 0.314 0.010 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.231 2.000 2.107 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.482 -0.107 1.004 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.788 0.737 2.055 1.00 0.00 C ATOM 0 H PHE A 56 -7.427 4.127 0.136 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.483 1.619 0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.505 2.951 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.095 1.283 -1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.936 3.403 1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.382 -0.350 -0.808 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.469 2.662 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.917 -1.095 0.960 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.461 0.410 2.834 1.00 0.00 H new ATOM 867 N SER A 57 -5.557 2.910 -2.590 1.00 0.00 N ATOM 868 CA SER A 57 -4.642 2.739 -3.712 1.00 0.00 C ATOM 869 C SER A 57 -3.203 2.603 -3.223 1.00 0.00 C ATOM 870 O SER A 57 -2.445 1.767 -3.716 1.00 0.00 O ATOM 871 CB SER A 57 -4.756 3.922 -4.674 1.00 0.00 C ATOM 872 OG SER A 57 -6.039 3.970 -5.276 1.00 0.00 O ATOM 0 H SER A 57 -6.068 3.793 -2.593 1.00 0.00 H new ATOM 0 HA SER A 57 -4.917 1.825 -4.238 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.569 4.851 -4.136 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.991 3.841 -5.447 1.00 0.00 H new ATOM 0 HG SER A 57 -6.086 4.736 -5.885 1.00 0.00 H new ATOM 878 N ASP A 58 -2.834 3.430 -2.251 1.00 0.00 N ATOM 879 CA ASP A 58 -1.487 3.401 -1.694 1.00 0.00 C ATOM 880 C ASP A 58 -1.111 1.992 -1.251 1.00 0.00 C ATOM 881 O ASP A 58 -0.230 1.361 -1.835 1.00 0.00 O ATOM 882 CB ASP A 58 -1.382 4.366 -0.511 1.00 0.00 C ATOM 883 CG ASP A 58 -0.014 4.334 0.142 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.988 4.574 -0.565 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.055 4.069 1.360 1.00 0.00 O ATOM 0 H ASP A 58 -3.449 4.128 -1.833 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.792 3.714 -2.473 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.595 5.379 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.141 4.113 0.229 1.00 0.00 H new ATOM 890 N ARG A 59 -1.784 1.503 -0.214 1.00 0.00 N ATOM 891 CA ARG A 59 -1.519 0.168 0.309 1.00 0.00 C ATOM 892 C ARG A 59 -1.444 -0.854 -0.822 1.00 0.00 C ATOM 893 O ARG A 59 -0.536 -1.684 -0.861 1.00 0.00 O ATOM 894 CB ARG A 59 -2.607 -0.238 1.305 1.00 0.00 C ATOM 895 CG ARG A 59 -2.307 -1.536 2.038 1.00 0.00 C ATOM 896 CD ARG A 59 -1.167 -1.365 3.030 1.00 0.00 C ATOM 897 NE ARG A 59 -1.609 -0.729 4.268 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.782 -0.349 5.235 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.525 -0.539 5.107 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.259 0.223 6.332 1.00 0.00 N ATOM 0 H ARG A 59 -2.517 2.012 0.280 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.557 0.190 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.736 0.561 2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.554 -0.340 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.200 -1.873 2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.050 -2.311 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.735 -2.340 3.257 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.378 -0.765 2.576 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.608 -0.568 4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.896 -0.978 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.158 -0.246 5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.263 0.372 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.622 0.514 7.074 1.00 0.00 H new ATOM 914 N ARG A 60 -2.403 -0.785 -1.739 1.00 0.00 N ATOM 915 CA ARG A 60 -2.447 -1.705 -2.869 1.00 0.00 C ATOM 916 C ARG A 60 -1.121 -1.700 -3.625 1.00 0.00 C ATOM 917 O ARG A 60 -0.575 -2.755 -3.950 1.00 0.00 O ATOM 918 CB ARG A 60 -3.588 -1.330 -3.816 1.00 0.00 C ATOM 919 CG ARG A 60 -4.933 -1.903 -3.405 1.00 0.00 C ATOM 920 CD ARG A 60 -5.056 -3.370 -3.791 1.00 0.00 C ATOM 921 NE ARG A 60 -5.461 -3.536 -5.184 1.00 0.00 N ATOM 922 CZ ARG A 60 -6.062 -4.626 -5.649 1.00 0.00 C ATOM 923 NH1 ARG A 60 -6.326 -5.639 -4.837 1.00 0.00 N ATOM 924 NH2 ARG A 60 -6.399 -4.703 -6.930 1.00 0.00 N ATOM 0 H ARG A 60 -3.160 -0.102 -1.722 1.00 0.00 H new ATOM 0 HA ARG A 60 -2.622 -2.709 -2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.665 -0.244 -3.866 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -3.345 -1.679 -4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.061 -1.797 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.732 -1.333 -3.878 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.101 -3.869 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.784 -3.856 -3.141 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.272 -2.774 -5.835 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.068 -5.584 -3.852 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.787 -6.474 -5.197 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.197 -3.925 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -6.860 -5.540 -7.287 1.00 0.00 H new ATOM 938 N TYR A 61 -0.608 -0.506 -3.903 1.00 0.00 N ATOM 939 CA TYR A 61 0.651 -0.363 -4.623 1.00 0.00 C ATOM 940 C TYR A 61 1.810 -0.934 -3.811 1.00 0.00 C ATOM 941 O TYR A 61 2.736 -1.531 -4.363 1.00 0.00 O ATOM 942 CB TYR A 61 0.914 1.108 -4.945 1.00 0.00 C ATOM 943 CG TYR A 61 2.127 1.329 -5.822 1.00 0.00 C ATOM 944 CD1 TYR A 61 2.177 0.817 -7.112 1.00 0.00 C ATOM 945 CD2 TYR A 61 3.220 2.051 -5.360 1.00 0.00 C ATOM 946 CE1 TYR A 61 3.284 1.016 -7.916 1.00 0.00 C ATOM 947 CE2 TYR A 61 4.330 2.255 -6.157 1.00 0.00 C ATOM 948 CZ TYR A 61 4.356 1.736 -7.434 1.00 0.00 C ATOM 949 OH TYR A 61 5.460 1.937 -8.232 1.00 0.00 O ATOM 0 H TYR A 61 -1.046 0.377 -3.640 1.00 0.00 H new ATOM 0 HA TYR A 61 0.574 -0.923 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.037 1.525 -5.440 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.045 1.657 -4.013 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.338 0.254 -7.493 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.202 2.460 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.309 0.610 -8.916 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.172 2.818 -5.782 1.00 0.00 H new ATOM 0 HH TYR A 61 6.125 2.465 -7.743 1.00 0.00 H new