USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 251 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 39 ASN : amide:sc= -6.69! C(o=-11!,f=-7.7!) USER MOD Set 1.2: A 46 ASN : amide:sc= -4.31! C(o=-11!,f=-7.9!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 73:sc= 0.0352 USER MOD Single : A 35 GLN : amide:sc= -0.263 K(o=-0.26,f=-1.5) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.16) USER MOD Single : A 47 CYS SG : rot 180:sc= -2.45 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N PRO A 18 -14.043 25.899 -4.920 1.00 0.00 N ATOM 254 CA PRO A 18 -12.640 26.127 -5.220 1.00 0.00 C ATOM 255 C PRO A 18 -11.896 24.803 -5.397 1.00 0.00 C ATOM 256 O PRO A 18 -12.265 23.794 -4.799 1.00 0.00 O ATOM 257 CB PRO A 18 -12.118 26.952 -4.055 1.00 0.00 C ATOM 258 CG PRO A 18 -13.119 26.761 -2.927 1.00 0.00 C ATOM 259 CD PRO A 18 -14.374 26.138 -3.518 1.00 0.00 C ATOM 0 HA PRO A 18 -12.491 26.655 -6.162 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.124 26.620 -3.755 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.034 28.004 -4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.702 26.118 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.352 27.717 -2.457 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.633 25.210 -3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.231 26.805 -3.421 1.00 0.00 H new ATOM 264 N PHE A 19 -10.859 24.849 -6.221 1.00 0.00 N ATOM 265 CA PHE A 19 -10.058 23.666 -6.483 1.00 0.00 C ATOM 266 C PHE A 19 -9.323 23.210 -5.222 1.00 0.00 C ATOM 267 O PHE A 19 -9.158 22.012 -4.994 1.00 0.00 O ATOM 268 CB PHE A 19 -9.029 24.049 -7.549 1.00 0.00 C ATOM 269 CG PHE A 19 -9.614 24.833 -8.725 1.00 0.00 C ATOM 270 CD1 PHE A 19 -10.509 24.240 -9.559 1.00 0.00 C ATOM 271 CD2 PHE A 19 -9.237 26.123 -8.937 1.00 0.00 C ATOM 272 CE1 PHE A 19 -11.052 24.968 -10.652 1.00 0.00 C ATOM 273 CE2 PHE A 19 -9.780 26.851 -10.030 1.00 0.00 C ATOM 274 CZ PHE A 19 -10.676 26.258 -10.863 1.00 0.00 C ATOM 0 H PHE A 19 -10.555 25.688 -6.716 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.700 22.849 -6.812 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -8.243 24.644 -7.084 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -8.559 23.142 -7.928 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.807 23.216 -9.391 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -8.525 26.594 -8.275 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.763 24.497 -11.315 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -9.481 27.875 -10.199 1.00 0.00 H new ATOM 0 HZ PHE A 19 -11.090 26.812 -11.693 1.00 0.00 H new ATOM 283 N ARG A 20 -8.902 24.188 -4.435 1.00 0.00 N ATOM 284 CA ARG A 20 -8.188 23.903 -3.202 1.00 0.00 C ATOM 285 C ARG A 20 -9.092 23.140 -2.231 1.00 0.00 C ATOM 286 O ARG A 20 -8.614 22.324 -1.444 1.00 0.00 O ATOM 287 CB ARG A 20 -7.705 25.191 -2.533 1.00 0.00 C ATOM 288 CG ARG A 20 -6.280 25.535 -2.973 1.00 0.00 C ATOM 289 CD ARG A 20 -5.341 24.345 -2.769 1.00 0.00 C ATOM 290 NE ARG A 20 -4.129 24.777 -2.038 1.00 0.00 N ATOM 291 CZ ARG A 20 -3.200 25.601 -2.542 1.00 0.00 C ATOM 292 NH1 ARG A 20 -3.340 26.088 -3.783 1.00 0.00 N ATOM 293 NH2 ARG A 20 -2.133 25.940 -1.806 1.00 0.00 N ATOM 0 H ARG A 20 -9.042 25.180 -4.627 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.321 23.293 -3.455 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.376 26.011 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.738 25.077 -1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.280 25.827 -4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.917 26.391 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.851 23.560 -2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.062 23.921 -3.734 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.992 24.425 -1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.153 25.831 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.633 26.715 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.027 25.571 -0.861 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.427 26.567 -2.191 1.00 0.00 H new ATOM 304 N ALA A 21 -10.380 23.433 -2.317 1.00 0.00 N ATOM 305 CA ALA A 21 -11.355 22.787 -1.455 1.00 0.00 C ATOM 306 C ALA A 21 -11.282 21.271 -1.659 1.00 0.00 C ATOM 307 O ALA A 21 -11.300 20.510 -0.693 1.00 0.00 O ATOM 308 CB ALA A 21 -12.748 23.348 -1.747 1.00 0.00 C ATOM 0 H ALA A 21 -10.772 24.110 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.136 22.991 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.479 22.863 -1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.754 24.422 -1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.005 23.160 -2.789 1.00 0.00 H new ATOM 314 N TYR A 22 -11.204 20.880 -2.922 1.00 0.00 N ATOM 315 CA TYR A 22 -11.130 19.470 -3.264 1.00 0.00 C ATOM 316 C TYR A 22 -9.861 18.833 -2.693 1.00 0.00 C ATOM 317 O TYR A 22 -9.873 17.671 -2.288 1.00 0.00 O ATOM 318 CB TYR A 22 -11.071 19.410 -4.792 1.00 0.00 C ATOM 319 CG TYR A 22 -10.116 18.345 -5.337 1.00 0.00 C ATOM 320 CD1 TYR A 22 -8.763 18.606 -5.411 1.00 0.00 C ATOM 321 CD2 TYR A 22 -10.608 17.126 -5.757 1.00 0.00 C ATOM 322 CE1 TYR A 22 -7.863 17.605 -5.923 1.00 0.00 C ATOM 323 CE2 TYR A 22 -9.709 16.125 -6.269 1.00 0.00 C ATOM 324 CZ TYR A 22 -8.381 16.414 -6.327 1.00 0.00 C ATOM 325 OH TYR A 22 -7.532 15.468 -6.812 1.00 0.00 O ATOM 0 H TYR A 22 -11.190 21.514 -3.721 1.00 0.00 H new ATOM 0 HA TYR A 22 -11.985 18.931 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -12.072 19.216 -5.177 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.766 20.385 -5.172 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.379 19.561 -5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.667 16.923 -5.702 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.802 17.796 -5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.080 15.166 -6.600 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.041 14.668 -7.061 1.00 0.00 H new ATOM 334 N LEU A 23 -8.797 19.621 -2.677 1.00 0.00 N ATOM 335 CA LEU A 23 -7.522 19.150 -2.161 1.00 0.00 C ATOM 336 C LEU A 23 -7.717 18.624 -0.737 1.00 0.00 C ATOM 337 O LEU A 23 -7.251 17.536 -0.404 1.00 0.00 O ATOM 338 CB LEU A 23 -6.460 20.244 -2.274 1.00 0.00 C ATOM 339 CG LEU A 23 -5.474 20.345 -1.108 1.00 0.00 C ATOM 340 CD1 LEU A 23 -4.059 20.640 -1.611 1.00 0.00 C ATOM 341 CD2 LEU A 23 -5.944 21.374 -0.079 1.00 0.00 C ATOM 0 H LEU A 23 -8.791 20.584 -3.013 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.152 18.318 -2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.893 20.079 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.965 21.204 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.441 19.379 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.378 20.707 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.734 19.839 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.056 21.585 -2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.225 21.425 0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.025 22.352 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.918 21.079 0.312 1.00 0.00 H new ATOM 352 N GLU A 24 -8.406 19.423 0.065 1.00 0.00 N ATOM 353 CA GLU A 24 -8.668 19.052 1.445 1.00 0.00 C ATOM 354 C GLU A 24 -9.303 17.662 1.510 1.00 0.00 C ATOM 355 O GLU A 24 -9.158 16.955 2.507 1.00 0.00 O ATOM 356 CB GLU A 24 -9.554 20.093 2.134 1.00 0.00 C ATOM 357 CG GLU A 24 -9.091 20.341 3.570 1.00 0.00 C ATOM 358 CD GLU A 24 -10.213 20.043 4.567 1.00 0.00 C ATOM 359 OE1 GLU A 24 -11.352 20.475 4.286 1.00 0.00 O ATOM 360 OE2 GLU A 24 -9.906 19.388 5.587 1.00 0.00 O ATOM 0 H GLU A 24 -8.791 20.325 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.718 19.021 1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.528 21.027 1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.589 19.751 2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.227 19.714 3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.769 21.377 3.678 1.00 0.00 H new ATOM 365 N SER A 25 -9.993 17.311 0.436 1.00 0.00 N ATOM 366 CA SER A 25 -10.651 16.018 0.357 1.00 0.00 C ATOM 367 C SER A 25 -9.639 14.899 0.613 1.00 0.00 C ATOM 368 O SER A 25 -10.018 13.779 0.952 1.00 0.00 O ATOM 369 CB SER A 25 -11.325 15.822 -1.002 1.00 0.00 C ATOM 370 OG SER A 25 -12.275 14.761 -0.980 1.00 0.00 O ATOM 0 H SER A 25 -10.111 17.900 -0.388 1.00 0.00 H new ATOM 0 HA SER A 25 -11.425 15.983 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.821 16.747 -1.297 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.566 15.613 -1.756 1.00 0.00 H new ATOM 0 HG SER A 25 -12.684 14.670 -1.866 1.00 0.00 H new ATOM 375 N GLU A 26 -8.371 15.242 0.442 1.00 0.00 N ATOM 376 CA GLU A 26 -7.301 14.281 0.650 1.00 0.00 C ATOM 377 C GLU A 26 -7.347 13.736 2.078 1.00 0.00 C ATOM 378 O GLU A 26 -6.921 12.611 2.331 1.00 0.00 O ATOM 379 CB GLU A 26 -5.937 14.905 0.344 1.00 0.00 C ATOM 380 CG GLU A 26 -5.711 16.165 1.179 1.00 0.00 C ATOM 381 CD GLU A 26 -4.812 15.874 2.382 1.00 0.00 C ATOM 382 OE1 GLU A 26 -4.715 14.680 2.741 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.240 16.850 2.913 1.00 0.00 O ATOM 0 H GLU A 26 -8.060 16.172 0.162 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.446 13.449 -0.040 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.148 14.182 0.550 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.875 15.151 -0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.257 16.939 0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.669 16.554 1.523 1.00 0.00 H new ATOM 388 N VAL A 27 -7.868 14.561 2.975 1.00 0.00 N ATOM 389 CA VAL A 27 -7.975 14.176 4.372 1.00 0.00 C ATOM 390 C VAL A 27 -9.104 13.154 4.531 1.00 0.00 C ATOM 391 O VAL A 27 -9.022 12.258 5.368 1.00 0.00 O ATOM 392 CB VAL A 27 -8.167 15.418 5.244 1.00 0.00 C ATOM 393 CG1 VAL A 27 -8.096 15.061 6.731 1.00 0.00 C ATOM 394 CG2 VAL A 27 -7.143 16.499 4.891 1.00 0.00 C ATOM 0 H VAL A 27 -8.220 15.494 2.761 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.054 13.698 4.707 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.161 15.818 5.042 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.236 15.962 7.329 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.879 14.342 6.970 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.122 14.625 6.954 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.301 17.371 5.525 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.136 16.112 5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.261 16.784 3.846 1.00 0.00 H new ATOM 404 N ALA A 28 -10.131 13.325 3.711 1.00 0.00 N ATOM 405 CA ALA A 28 -11.275 12.430 3.749 1.00 0.00 C ATOM 406 C ALA A 28 -10.865 11.062 3.199 1.00 0.00 C ATOM 407 O ALA A 28 -11.138 10.033 3.816 1.00 0.00 O ATOM 408 CB ALA A 28 -12.435 13.048 2.967 1.00 0.00 C ATOM 0 H ALA A 28 -10.195 14.070 3.017 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.614 12.286 4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.293 12.376 2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.708 14.004 3.415 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.133 13.206 1.932 1.00 0.00 H new ATOM 414 N ILE A 29 -10.216 11.094 2.045 1.00 0.00 N ATOM 415 CA ILE A 29 -9.765 9.870 1.405 1.00 0.00 C ATOM 416 C ILE A 29 -8.813 9.129 2.344 1.00 0.00 C ATOM 417 O ILE A 29 -8.858 7.903 2.440 1.00 0.00 O ATOM 418 CB ILE A 29 -9.162 10.174 0.032 1.00 0.00 C ATOM 419 CG1 ILE A 29 -7.693 10.583 0.156 1.00 0.00 C ATOM 420 CG2 ILE A 29 -9.988 11.227 -0.710 1.00 0.00 C ATOM 421 CD1 ILE A 29 -6.988 10.517 -1.200 1.00 0.00 C ATOM 0 H ILE A 29 -9.991 11.949 1.536 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.608 9.206 1.217 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.194 9.261 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.626 11.595 0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.188 9.927 0.865 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.537 11.424 -1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.005 10.860 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.011 12.148 -0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.945 10.813 -1.083 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.035 9.499 -1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.480 11.193 -1.899 1.00 0.00 H new ATOM 432 N SER A 30 -7.972 9.904 3.015 1.00 0.00 N ATOM 433 CA SER A 30 -7.010 9.336 3.944 1.00 0.00 C ATOM 434 C SER A 30 -7.731 8.474 4.983 1.00 0.00 C ATOM 435 O SER A 30 -7.279 7.376 5.306 1.00 0.00 O ATOM 436 CB SER A 30 -6.199 10.432 4.636 1.00 0.00 C ATOM 437 OG SER A 30 -5.363 11.136 3.721 1.00 0.00 O ATOM 0 H SER A 30 -7.937 10.920 2.933 1.00 0.00 H new ATOM 0 HA SER A 30 -6.318 8.711 3.379 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.878 11.134 5.121 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.585 9.989 5.420 1.00 0.00 H new ATOM 0 HG SER A 30 -5.913 11.720 3.158 1.00 0.00 H new ATOM 442 N GLU A 31 -8.841 9.003 5.477 1.00 0.00 N ATOM 443 CA GLU A 31 -9.629 8.296 6.472 1.00 0.00 C ATOM 444 C GLU A 31 -10.299 7.072 5.846 1.00 0.00 C ATOM 445 O GLU A 31 -10.403 6.024 6.482 1.00 0.00 O ATOM 446 CB GLU A 31 -10.666 9.222 7.110 1.00 0.00 C ATOM 447 CG GLU A 31 -11.860 8.426 7.639 1.00 0.00 C ATOM 448 CD GLU A 31 -12.881 9.350 8.307 1.00 0.00 C ATOM 449 OE1 GLU A 31 -12.441 10.389 8.844 1.00 0.00 O ATOM 450 OE2 GLU A 31 -14.079 8.995 8.266 1.00 0.00 O ATOM 0 H GLU A 31 -9.213 9.913 5.206 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.960 7.956 7.262 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.207 9.781 7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.007 9.952 6.376 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.334 7.886 6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.516 7.680 8.355 1.00 0.00 H new ATOM 455 N GLU A 32 -10.736 7.244 4.607 1.00 0.00 N ATOM 456 CA GLU A 32 -11.394 6.166 3.888 1.00 0.00 C ATOM 457 C GLU A 32 -10.382 5.078 3.522 1.00 0.00 C ATOM 458 O GLU A 32 -10.656 3.891 3.683 1.00 0.00 O ATOM 459 CB GLU A 32 -12.108 6.693 2.642 1.00 0.00 C ATOM 460 CG GLU A 32 -13.389 7.440 3.019 1.00 0.00 C ATOM 461 CD GLU A 32 -14.405 6.495 3.661 1.00 0.00 C ATOM 462 OE1 GLU A 32 -14.476 5.336 3.197 1.00 0.00 O ATOM 463 OE2 GLU A 32 -15.089 6.951 4.603 1.00 0.00 O ATOM 0 H GLU A 32 -10.647 8.114 4.082 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.149 5.728 4.540 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.443 7.359 2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -12.349 5.863 1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.152 8.249 3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.823 7.897 2.130 1.00 0.00 H new ATOM 468 N LEU A 33 -9.233 5.524 3.033 1.00 0.00 N ATOM 469 CA LEU A 33 -8.179 4.603 2.642 1.00 0.00 C ATOM 470 C LEU A 33 -7.977 3.567 3.750 1.00 0.00 C ATOM 471 O LEU A 33 -7.636 2.417 3.474 1.00 0.00 O ATOM 472 CB LEU A 33 -6.906 5.370 2.277 1.00 0.00 C ATOM 473 CG LEU A 33 -5.821 4.565 1.561 1.00 0.00 C ATOM 474 CD1 LEU A 33 -6.145 4.409 0.073 1.00 0.00 C ATOM 475 CD2 LEU A 33 -4.440 5.185 1.784 1.00 0.00 C ATOM 0 H LEU A 33 -9.009 6.510 2.899 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.463 4.057 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.182 6.213 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.480 5.784 3.191 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.798 3.564 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.357 3.833 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.097 3.890 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.212 5.394 -0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.687 4.593 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.432 6.204 1.396 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.216 5.201 2.851 1.00 0.00 H new ATOM 486 N VAL A 34 -8.194 4.011 4.979 1.00 0.00 N ATOM 487 CA VAL A 34 -8.040 3.136 6.128 1.00 0.00 C ATOM 488 C VAL A 34 -8.927 1.902 5.948 1.00 0.00 C ATOM 489 O VAL A 34 -8.551 0.800 6.345 1.00 0.00 O ATOM 490 CB VAL A 34 -8.341 3.906 7.417 1.00 0.00 C ATOM 491 CG1 VAL A 34 -7.907 3.107 8.647 1.00 0.00 C ATOM 492 CG2 VAL A 34 -7.680 5.285 7.397 1.00 0.00 C ATOM 0 H VAL A 34 -8.475 4.965 5.204 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.010 2.787 6.206 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.420 4.052 7.477 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.132 3.676 9.549 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.444 2.159 8.673 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.835 2.916 8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.909 5.812 8.323 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.600 5.170 7.303 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.059 5.858 6.551 1.00 0.00 H new ATOM 502 N GLN A 35 -10.088 2.129 5.352 1.00 0.00 N ATOM 503 CA GLN A 35 -11.031 1.051 5.114 1.00 0.00 C ATOM 504 C GLN A 35 -10.415 0.002 4.187 1.00 0.00 C ATOM 505 O GLN A 35 -10.836 -1.155 4.186 1.00 0.00 O ATOM 506 CB GLN A 35 -12.344 1.587 4.540 1.00 0.00 C ATOM 507 CG GLN A 35 -12.203 1.902 3.049 1.00 0.00 C ATOM 508 CD GLN A 35 -12.839 0.805 2.194 1.00 0.00 C ATOM 509 OE1 GLN A 35 -13.042 -0.318 2.628 1.00 0.00 O ATOM 510 NE2 GLN A 35 -13.145 1.191 0.958 1.00 0.00 N ATOM 0 H GLN A 35 -10.397 3.045 5.027 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.258 0.576 6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -13.136 0.852 4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -12.640 2.487 5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -12.676 2.859 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.148 2.002 2.793 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.948 2.146 0.659 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.576 0.532 0.310 1.00 0.00 H new ATOM 517 N LYS A 36 -9.429 0.442 3.419 1.00 0.00 N ATOM 518 CA LYS A 36 -8.751 -0.445 2.490 1.00 0.00 C ATOM 519 C LYS A 36 -8.109 -1.597 3.266 1.00 0.00 C ATOM 520 O LYS A 36 -8.012 -2.714 2.759 1.00 0.00 O ATOM 521 CB LYS A 36 -7.763 0.339 1.624 1.00 0.00 C ATOM 522 CG LYS A 36 -8.458 1.505 0.918 1.00 0.00 C ATOM 523 CD LYS A 36 -9.517 0.997 -0.062 1.00 0.00 C ATOM 524 CE LYS A 36 -9.720 1.988 -1.211 1.00 0.00 C ATOM 525 NZ LYS A 36 -10.200 1.285 -2.423 1.00 0.00 N ATOM 0 H LYS A 36 -9.084 1.402 3.421 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.466 -0.887 1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.951 0.717 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.316 -0.325 0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.924 2.157 1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.720 2.104 0.384 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.214 0.029 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.460 0.845 0.463 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.440 2.752 -0.917 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.782 2.500 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.333 1.971 -3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.499 0.572 -2.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.105 0.817 -2.217 1.00 0.00 H new ATOM 535 N TYR A 37 -7.689 -1.287 4.483 1.00 0.00 N ATOM 536 CA TYR A 37 -7.060 -2.281 5.334 1.00 0.00 C ATOM 537 C TYR A 37 -7.799 -3.618 5.254 1.00 0.00 C ATOM 538 O TYR A 37 -7.212 -4.672 5.493 1.00 0.00 O ATOM 539 CB TYR A 37 -7.161 -1.741 6.762 1.00 0.00 C ATOM 540 CG TYR A 37 -8.441 -2.150 7.493 1.00 0.00 C ATOM 541 CD1 TYR A 37 -9.666 -1.692 7.050 1.00 0.00 C ATOM 542 CD2 TYR A 37 -8.372 -2.979 8.595 1.00 0.00 C ATOM 543 CE1 TYR A 37 -10.871 -2.078 7.738 1.00 0.00 C ATOM 544 CE2 TYR A 37 -9.577 -3.365 9.283 1.00 0.00 C ATOM 545 CZ TYR A 37 -10.767 -2.895 8.821 1.00 0.00 C ATOM 546 OH TYR A 37 -11.904 -3.260 9.470 1.00 0.00 O ATOM 0 H TYR A 37 -7.772 -0.360 4.900 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.029 -2.453 5.025 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.301 -2.091 7.333 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.103 -0.653 6.733 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.721 -1.044 6.188 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.414 -3.338 8.941 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.835 -1.727 7.402 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.537 -4.013 10.146 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.678 -3.845 10.223 1.00 0.00 H new ATOM 555 N SER A 38 -9.077 -3.532 4.917 1.00 0.00 N ATOM 556 CA SER A 38 -9.903 -4.721 4.802 1.00 0.00 C ATOM 557 C SER A 38 -9.257 -5.716 3.835 1.00 0.00 C ATOM 558 O SER A 38 -9.326 -6.926 4.045 1.00 0.00 O ATOM 559 CB SER A 38 -11.316 -4.368 4.335 1.00 0.00 C ATOM 560 OG SER A 38 -12.296 -4.659 5.328 1.00 0.00 O ATOM 0 H SER A 38 -9.561 -2.656 4.720 1.00 0.00 H new ATOM 0 HA SER A 38 -9.980 -5.180 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.360 -3.309 4.082 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.546 -4.923 3.425 1.00 0.00 H new ATOM 0 HG SER A 38 -13.184 -4.418 4.992 1.00 0.00 H new ATOM 565 N ASN A 39 -8.645 -5.168 2.795 1.00 0.00 N ATOM 566 CA ASN A 39 -7.987 -5.991 1.795 1.00 0.00 C ATOM 567 C ASN A 39 -7.080 -7.007 2.492 1.00 0.00 C ATOM 568 O ASN A 39 -6.864 -8.105 1.982 1.00 0.00 O ATOM 569 CB ASN A 39 -7.118 -5.141 0.866 1.00 0.00 C ATOM 570 CG ASN A 39 -7.877 -4.772 -0.410 1.00 0.00 C ATOM 571 OD1 ASN A 39 -8.084 -5.584 -1.296 1.00 0.00 O ATOM 572 ND2 ASN A 39 -8.278 -3.505 -0.453 1.00 0.00 N ATOM 0 H ASN A 39 -8.591 -4.164 2.624 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.759 -6.491 1.210 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.806 -4.234 1.383 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.211 -5.689 0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.793 -3.160 -1.263 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.071 -2.878 0.324 1.00 0.00 H new ATOM 578 N SER A 40 -6.573 -6.605 3.649 1.00 0.00 N ATOM 579 CA SER A 40 -5.695 -7.466 4.422 1.00 0.00 C ATOM 580 C SER A 40 -6.405 -8.782 4.747 1.00 0.00 C ATOM 581 O SER A 40 -5.764 -9.758 5.130 1.00 0.00 O ATOM 582 CB SER A 40 -5.241 -6.776 5.710 1.00 0.00 C ATOM 583 OG SER A 40 -3.923 -7.164 6.087 1.00 0.00 O ATOM 0 H SER A 40 -6.754 -5.694 4.069 1.00 0.00 H new ATOM 0 HA SER A 40 -4.809 -7.677 3.823 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.276 -5.695 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.935 -7.018 6.515 1.00 0.00 H new ATOM 0 HG SER A 40 -3.669 -6.701 6.913 1.00 0.00 H new ATOM 588 N ALA A 41 -7.719 -8.765 4.579 1.00 0.00 N ATOM 589 CA ALA A 41 -8.522 -9.945 4.849 1.00 0.00 C ATOM 590 C ALA A 41 -8.108 -11.068 3.895 1.00 0.00 C ATOM 591 O ALA A 41 -8.092 -12.237 4.278 1.00 0.00 O ATOM 592 CB ALA A 41 -10.006 -9.592 4.723 1.00 0.00 C ATOM 0 H ALA A 41 -8.247 -7.953 4.259 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.355 -10.298 5.867 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.609 -10.477 4.925 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.256 -8.810 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.211 -9.237 3.713 1.00 0.00 H new ATOM 598 N LEU A 42 -7.783 -10.674 2.674 1.00 0.00 N ATOM 599 CA LEU A 42 -7.370 -11.632 1.663 1.00 0.00 C ATOM 600 C LEU A 42 -5.935 -12.081 1.949 1.00 0.00 C ATOM 601 O LEU A 42 -5.710 -13.206 2.393 1.00 0.00 O ATOM 602 CB LEU A 42 -7.565 -11.051 0.261 1.00 0.00 C ATOM 603 CG LEU A 42 -8.882 -10.311 0.018 1.00 0.00 C ATOM 604 CD1 LEU A 42 -9.967 -10.796 0.981 1.00 0.00 C ATOM 605 CD2 LEU A 42 -8.681 -8.797 0.095 1.00 0.00 C ATOM 0 H LEU A 42 -7.797 -9.703 2.361 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.998 -12.522 1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.743 -10.365 0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.490 -11.864 -0.461 1.00 0.00 H new ATOM 0 HG LEU A 42 -9.223 -10.539 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.893 -10.255 0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.133 -11.863 0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.649 -10.616 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.632 -8.294 -0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.307 -8.529 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.961 -8.487 -0.662 1.00 0.00 H new ATOM 616 N GLY A 43 -5.002 -11.180 1.682 1.00 0.00 N ATOM 617 CA GLY A 43 -3.596 -11.468 1.906 1.00 0.00 C ATOM 618 C GLY A 43 -2.751 -10.198 1.791 1.00 0.00 C ATOM 619 O GLY A 43 -1.598 -10.252 1.366 1.00 0.00 O ATOM 0 H GLY A 43 -5.192 -10.249 1.312 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.464 -11.908 2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.252 -12.205 1.180 1.00 0.00 H new ATOM 623 N HIS A 44 -3.357 -9.086 2.180 1.00 0.00 N ATOM 624 CA HIS A 44 -2.673 -7.804 2.127 1.00 0.00 C ATOM 625 C HIS A 44 -2.542 -7.353 0.671 1.00 0.00 C ATOM 626 O HIS A 44 -1.826 -7.974 -0.113 1.00 0.00 O ATOM 627 CB HIS A 44 -1.326 -7.877 2.849 1.00 0.00 C ATOM 628 CG HIS A 44 -0.187 -7.238 2.089 1.00 0.00 C ATOM 629 ND1 HIS A 44 0.110 -5.889 2.179 1.00 0.00 N ATOM 630 CD2 HIS A 44 0.723 -7.776 1.228 1.00 0.00 C ATOM 631 CE1 HIS A 44 1.153 -5.638 1.401 1.00 0.00 C ATOM 632 NE2 HIS A 44 1.531 -6.809 0.813 1.00 0.00 N ATOM 0 H HIS A 44 -4.313 -9.046 2.533 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.261 -7.051 2.653 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.419 -7.391 3.820 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.082 -8.923 3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.777 -8.814 0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.621 -4.675 1.258 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.307 -6.923 0.161 1.00 0.00 H new ATOM 640 N VAL A 45 -3.245 -6.275 0.354 1.00 0.00 N ATOM 641 CA VAL A 45 -3.217 -5.734 -0.994 1.00 0.00 C ATOM 642 C VAL A 45 -3.810 -4.324 -0.985 1.00 0.00 C ATOM 643 O VAL A 45 -4.393 -3.885 -1.975 1.00 0.00 O ATOM 644 CB VAL A 45 -3.940 -6.680 -1.955 1.00 0.00 C ATOM 645 CG1 VAL A 45 -5.362 -6.969 -1.472 1.00 0.00 C ATOM 646 CG2 VAL A 45 -3.947 -6.118 -3.377 1.00 0.00 C ATOM 0 H VAL A 45 -3.837 -5.762 1.007 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.190 -5.654 -1.351 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.393 -7.623 -1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.854 -7.644 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -5.324 -7.433 -0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -5.923 -6.036 -1.412 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.467 -6.810 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.458 -5.155 -3.385 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -2.921 -5.988 -3.722 1.00 0.00 H new ATOM 656 N ASN A 46 -3.642 -3.652 0.145 1.00 0.00 N ATOM 657 CA ASN A 46 -4.154 -2.301 0.296 1.00 0.00 C ATOM 658 C ASN A 46 -3.817 -1.786 1.697 1.00 0.00 C ATOM 659 O ASN A 46 -3.563 -0.597 1.881 1.00 0.00 O ATOM 660 CB ASN A 46 -5.674 -2.267 0.134 1.00 0.00 C ATOM 661 CG ASN A 46 -6.089 -1.249 -0.931 1.00 0.00 C ATOM 662 OD1 ASN A 46 -5.833 -0.061 -0.825 1.00 0.00 O ATOM 663 ND2 ASN A 46 -6.743 -1.780 -1.961 1.00 0.00 N ATOM 0 H ASN A 46 -3.158 -4.019 0.965 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.695 -1.679 -0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.036 -3.257 -0.143 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.139 -2.013 1.086 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.063 -1.184 -2.724 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.924 -2.783 -1.987 1.00 0.00 H new ATOM 669 N CYS A 47 -3.824 -2.708 2.649 1.00 0.00 N ATOM 670 CA CYS A 47 -3.522 -2.362 4.027 1.00 0.00 C ATOM 671 C CYS A 47 -2.161 -1.663 4.060 1.00 0.00 C ATOM 672 O CYS A 47 -1.905 -0.835 4.934 1.00 0.00 O ATOM 673 CB CYS A 47 -3.554 -3.590 4.939 1.00 0.00 C ATOM 674 SG CYS A 47 -4.015 -3.097 6.640 1.00 0.00 S ATOM 0 H CYS A 47 -4.034 -3.694 2.493 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.286 -1.686 4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.269 -4.318 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.578 -4.074 4.944 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.041 -4.148 7.405 1.00 0.00 H new ATOM 679 N THR A 48 -1.323 -2.022 3.098 1.00 0.00 N ATOM 680 CA THR A 48 0.004 -1.438 3.007 1.00 0.00 C ATOM 681 C THR A 48 -0.085 0.023 2.560 1.00 0.00 C ATOM 682 O THR A 48 0.708 0.857 2.994 1.00 0.00 O ATOM 683 CB THR A 48 0.839 -2.311 2.067 1.00 0.00 C ATOM 684 OG1 THR A 48 1.929 -1.473 1.691 1.00 0.00 O ATOM 685 CG2 THR A 48 0.122 -2.604 0.748 1.00 0.00 C ATOM 0 H THR A 48 -1.537 -2.709 2.376 1.00 0.00 H new ATOM 0 HA THR A 48 0.495 -1.418 3.980 1.00 0.00 H new ATOM 0 HB THR A 48 1.081 -3.250 2.564 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.522 -1.961 1.082 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.758 -3.226 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.812 -3.128 0.950 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.091 -1.667 0.234 1.00 0.00 H new ATOM 693 N ILE A 49 -1.056 0.287 1.699 1.00 0.00 N ATOM 694 CA ILE A 49 -1.259 1.633 1.189 1.00 0.00 C ATOM 695 C ILE A 49 -1.976 2.472 2.249 1.00 0.00 C ATOM 696 O ILE A 49 -1.561 3.591 2.545 1.00 0.00 O ATOM 697 CB ILE A 49 -1.983 1.592 -0.158 1.00 0.00 C ATOM 698 CG1 ILE A 49 -1.014 1.253 -1.292 1.00 0.00 C ATOM 699 CG2 ILE A 49 -2.733 2.900 -0.417 1.00 0.00 C ATOM 700 CD1 ILE A 49 -0.002 0.194 -0.849 1.00 0.00 C ATOM 0 H ILE A 49 -1.711 -0.408 1.341 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.301 2.116 0.994 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.727 0.796 -0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.571 0.890 -2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.488 2.154 -1.608 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.239 2.845 -1.381 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.469 3.059 0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.026 3.729 -0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.675 -0.029 -1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.570 0.570 -0.001 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.530 -0.714 -0.557 1.00 0.00 H new ATOM 711 N LYS A 50 -3.041 1.899 2.790 1.00 0.00 N ATOM 712 CA LYS A 50 -3.820 2.581 3.810 1.00 0.00 C ATOM 713 C LYS A 50 -2.894 3.006 4.952 1.00 0.00 C ATOM 714 O LYS A 50 -3.099 4.054 5.563 1.00 0.00 O ATOM 715 CB LYS A 50 -4.992 1.708 4.261 1.00 0.00 C ATOM 716 CG LYS A 50 -4.557 0.726 5.351 1.00 0.00 C ATOM 717 CD LYS A 50 -4.685 1.355 6.739 1.00 0.00 C ATOM 718 CE LYS A 50 -3.768 0.655 7.745 1.00 0.00 C ATOM 719 NZ LYS A 50 -4.094 1.077 9.125 1.00 0.00 N ATOM 0 H LYS A 50 -3.383 0.971 2.542 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.267 3.489 3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.797 2.340 4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.389 1.158 3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.168 -0.175 5.299 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.525 0.421 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.432 2.414 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.719 1.290 7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.876 -0.426 7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.727 0.891 7.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.463 0.593 9.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.968 2.106 9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.081 0.830 9.340 1.00 0.00 H new ATOM 729 N GLU A 51 -1.898 2.172 5.206 1.00 0.00 N ATOM 730 CA GLU A 51 -0.940 2.448 6.264 1.00 0.00 C ATOM 731 C GLU A 51 -0.300 3.822 6.054 1.00 0.00 C ATOM 732 O GLU A 51 0.041 4.505 7.019 1.00 0.00 O ATOM 733 CB GLU A 51 0.125 1.353 6.340 1.00 0.00 C ATOM 734 CG GLU A 51 1.414 1.792 5.643 1.00 0.00 C ATOM 735 CD GLU A 51 2.388 0.620 5.502 1.00 0.00 C ATOM 736 OE1 GLU A 51 2.163 -0.198 4.585 1.00 0.00 O ATOM 737 OE2 GLU A 51 3.336 0.571 6.315 1.00 0.00 O ATOM 0 H GLU A 51 -1.733 1.304 4.697 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.472 2.457 7.215 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.334 1.116 7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.252 0.442 5.875 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.180 2.195 4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.884 2.594 6.212 1.00 0.00 H new ATOM 742 N LEU A 52 -0.156 4.186 4.788 1.00 0.00 N ATOM 743 CA LEU A 52 0.436 5.466 4.440 1.00 0.00 C ATOM 744 C LEU A 52 -0.388 6.593 5.066 1.00 0.00 C ATOM 745 O LEU A 52 0.149 7.435 5.784 1.00 0.00 O ATOM 746 CB LEU A 52 0.594 5.589 2.924 1.00 0.00 C ATOM 747 CG LEU A 52 1.731 6.490 2.438 1.00 0.00 C ATOM 748 CD1 LEU A 52 3.093 5.904 2.812 1.00 0.00 C ATOM 749 CD2 LEU A 52 1.614 6.760 0.937 1.00 0.00 C ATOM 0 H LEU A 52 -0.439 3.616 3.991 1.00 0.00 H new ATOM 0 HA LEU A 52 1.443 5.543 4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.747 4.591 2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -0.342 5.964 2.511 1.00 0.00 H new ATOM 0 HG LEU A 52 1.645 7.451 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.884 6.564 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.163 5.808 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.205 4.922 2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.434 7.403 0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.659 5.817 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.665 7.253 0.729 1.00 0.00 H new ATOM 760 N ARG A 53 -1.680 6.571 4.771 1.00 0.00 N ATOM 761 CA ARG A 53 -2.584 7.580 5.296 1.00 0.00 C ATOM 762 C ARG A 53 -2.801 7.371 6.796 1.00 0.00 C ATOM 763 O ARG A 53 -2.972 8.333 7.543 1.00 0.00 O ATOM 764 CB ARG A 53 -3.936 7.534 4.581 1.00 0.00 C ATOM 765 CG ARG A 53 -3.761 7.689 3.068 1.00 0.00 C ATOM 766 CD ARG A 53 -3.198 9.068 2.719 1.00 0.00 C ATOM 767 NE ARG A 53 -3.500 9.396 1.308 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.048 10.488 0.677 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.272 11.365 1.328 1.00 0.00 N ATOM 770 NH2 ARG A 53 -3.373 10.705 -0.605 1.00 0.00 N ATOM 0 H ARG A 53 -2.122 5.871 4.175 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.128 8.555 5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.435 6.589 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.579 8.328 4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.092 6.914 2.695 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.721 7.548 2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.629 9.823 3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.120 9.082 2.881 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.089 8.750 0.783 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.025 11.201 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.928 12.196 0.848 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -3.965 10.039 -1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.029 11.537 -1.085 1.00 0.00 H new ATOM 781 N ARG A 54 -2.787 6.106 7.192 1.00 0.00 N ATOM 782 CA ARG A 54 -2.980 5.758 8.589 1.00 0.00 C ATOM 783 C ARG A 54 -2.061 4.599 8.979 1.00 0.00 C ATOM 784 O ARG A 54 -1.808 4.373 10.161 1.00 0.00 O ATOM 785 CB ARG A 54 -4.433 5.361 8.862 1.00 0.00 C ATOM 786 CG ARG A 54 -4.810 5.630 10.321 1.00 0.00 C ATOM 787 CD ARG A 54 -5.800 6.790 10.427 1.00 0.00 C ATOM 788 NE ARG A 54 -6.742 6.550 11.544 1.00 0.00 N ATOM 789 CZ ARG A 54 -6.403 6.610 12.839 1.00 0.00 C ATOM 790 NH1 ARG A 54 -5.143 6.900 13.189 1.00 0.00 N ATOM 791 NH2 ARG A 54 -7.324 6.377 13.783 1.00 0.00 N ATOM 0 H ARG A 54 -2.645 5.310 6.570 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.736 6.637 9.186 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.097 5.920 8.202 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.574 4.304 8.635 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.248 4.733 10.758 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.913 5.860 10.896 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.262 7.724 10.588 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.351 6.896 9.492 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.710 6.325 11.313 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.441 7.075 12.470 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.885 6.946 14.175 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.283 6.154 13.516 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.067 6.422 14.769 1.00 0.00 H new