USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 284 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 33 CYS SG : rot 175:sc= -0.0939 USER MOD Set 1.2: A 35 SER OG : rot 130:sc= 0 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -0.332 K(o=-2,f=-6.7!) USER MOD Set 1.4: A 53 HIS : no HE2:sc= -1.52 K(o=-2,f=-6.4!) USER MOD Set 2.1: A 21 CYS SG : rot -140:sc= 0.473 USER MOD Set 2.2: A 24 HIS : no HD1:sc= 0.0655 K(o=0.85,f=-0.9) USER MOD Set 2.3: A 41 CYS SG : rot -114:sc=-0.00586 USER MOD Set 2.4: A 44 CYS SG : rot 113:sc= 0.317 USER MOD Single : A 20 THR OG1 : rot -18:sc= 0.302 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0846 X(o=-0.085,f=-0.024) USER MOD Single : A 31 MET CE :methyl -141:sc= -1.57 (180deg=-1.88) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -126:sc= 0.00497 (180deg=-1.53!) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.468 -9.343 -10.724 1.00 0.00 N ATOM 254 CA THR A 20 -9.534 -7.888 -10.678 1.00 0.00 C ATOM 255 C THR A 20 -8.522 -7.323 -9.688 1.00 0.00 C ATOM 256 O THR A 20 -7.752 -8.067 -9.079 1.00 0.00 O ATOM 257 CB THR A 20 -10.943 -7.401 -10.288 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.471 -8.220 -9.239 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.879 -7.438 -11.487 1.00 0.00 C ATOM 0 HA THR A 20 -9.298 -7.529 -11.680 1.00 0.00 H new ATOM 0 HB THR A 20 -10.864 -6.371 -9.940 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.973 -9.063 -9.201 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.868 -7.090 -11.188 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.489 -6.791 -12.273 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.952 -8.459 -11.860 1.00 0.00 H new ATOM 267 N CYS A 21 -8.529 -6.004 -9.530 1.00 0.00 N ATOM 268 CA CYS A 21 -7.611 -5.338 -8.613 1.00 0.00 C ATOM 269 C CYS A 21 -8.080 -5.490 -7.169 1.00 0.00 C ATOM 270 O CYS A 21 -9.280 -5.560 -6.897 1.00 0.00 O ATOM 271 CB CYS A 21 -7.490 -3.855 -8.967 1.00 0.00 C ATOM 272 SG CYS A 21 -6.761 -2.832 -7.647 1.00 0.00 S ATOM 0 H CYS A 21 -9.160 -5.374 -10.025 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.633 -5.809 -8.711 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.882 -3.756 -9.866 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.480 -3.468 -9.207 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.385 -1.693 -7.586 1.00 0.00 H new ATOM 277 N LEU A 22 -7.126 -5.541 -6.245 1.00 0.00 N ATOM 278 CA LEU A 22 -7.440 -5.685 -4.828 1.00 0.00 C ATOM 279 C LEU A 22 -8.359 -4.562 -4.357 1.00 0.00 C ATOM 280 O LEU A 22 -9.523 -4.795 -4.031 1.00 0.00 O ATOM 281 CB LEU A 22 -6.155 -5.689 -3.998 1.00 0.00 C ATOM 282 CG LEU A 22 -5.253 -6.912 -4.165 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.841 -6.602 -3.694 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.821 -8.102 -3.404 1.00 0.00 C ATOM 0 H LEU A 22 -6.129 -5.485 -6.452 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.957 -6.635 -4.691 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.579 -4.800 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.425 -5.603 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.213 -7.168 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.213 -7.484 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.434 -5.780 -4.282 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.862 -6.320 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.166 -8.963 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.891 -7.856 -2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.813 -8.339 -3.788 1.00 0.00 H new ATOM 296 N ASP A 23 -7.829 -3.345 -4.326 1.00 0.00 N ATOM 297 CA ASP A 23 -8.602 -2.184 -3.899 1.00 0.00 C ATOM 298 C ASP A 23 -9.888 -2.060 -4.710 1.00 0.00 C ATOM 299 O ASP A 23 -10.967 -1.846 -4.155 1.00 0.00 O ATOM 300 CB ASP A 23 -7.769 -0.909 -4.040 1.00 0.00 C ATOM 301 CG ASP A 23 -6.347 -1.089 -3.548 1.00 0.00 C ATOM 302 OD1 ASP A 23 -5.525 -1.650 -4.302 1.00 0.00 O ATOM 303 OD2 ASP A 23 -6.056 -0.670 -2.407 1.00 0.00 O ATOM 0 H ASP A 23 -6.867 -3.136 -4.592 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.867 -2.320 -2.850 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.752 -0.603 -5.086 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.245 -0.104 -3.480 1.00 0.00 H new ATOM 308 N HIS A 24 -9.767 -2.193 -6.027 1.00 0.00 N ATOM 309 CA HIS A 24 -10.919 -2.094 -6.915 1.00 0.00 C ATOM 310 C HIS A 24 -11.217 -3.440 -7.570 1.00 0.00 C ATOM 311 O HIS A 24 -10.520 -3.859 -8.493 1.00 0.00 O ATOM 312 CB HIS A 24 -10.673 -1.035 -7.989 1.00 0.00 C ATOM 313 CG HIS A 24 -10.012 0.204 -7.468 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.643 0.359 -7.410 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.540 1.351 -6.981 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.358 1.547 -6.909 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.491 2.170 -6.640 1.00 0.00 N ATOM 0 H HIS A 24 -8.882 -2.370 -6.503 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.782 -1.801 -6.318 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.053 -1.464 -8.776 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.625 -0.764 -8.446 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.591 1.580 -6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.366 1.942 -6.747 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.574 3.106 -6.244 1.00 0.00 H new ATOM 325 N GLU A 25 -12.256 -4.112 -7.084 1.00 0.00 N ATOM 326 CA GLU A 25 -12.644 -5.411 -7.622 1.00 0.00 C ATOM 327 C GLU A 25 -13.489 -5.247 -8.882 1.00 0.00 C ATOM 328 O GLU A 25 -14.430 -6.004 -9.113 1.00 0.00 O ATOM 329 CB GLU A 25 -13.421 -6.210 -6.574 1.00 0.00 C ATOM 330 CG GLU A 25 -14.860 -5.752 -6.403 1.00 0.00 C ATOM 331 CD GLU A 25 -15.377 -5.968 -4.994 1.00 0.00 C ATOM 332 OE1 GLU A 25 -15.404 -7.132 -4.543 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.756 -4.972 -4.342 1.00 0.00 O ATOM 0 H GLU A 25 -12.844 -3.779 -6.320 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.736 -5.954 -7.883 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.415 -7.263 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.907 -6.132 -5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.933 -4.694 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.495 -6.291 -7.106 1.00 0.00 H new ATOM 340 N ASN A 26 -13.144 -4.253 -9.694 1.00 0.00 N ATOM 341 CA ASN A 26 -13.870 -3.989 -10.930 1.00 0.00 C ATOM 342 C ASN A 26 -12.909 -3.852 -12.108 1.00 0.00 C ATOM 343 O ASN A 26 -13.182 -4.342 -13.203 1.00 0.00 O ATOM 344 CB ASN A 26 -14.708 -2.716 -10.792 1.00 0.00 C ATOM 345 CG ASN A 26 -15.820 -2.864 -9.771 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.838 -3.503 -10.034 1.00 0.00 O ATOM 347 ND2 ASN A 26 -15.629 -2.271 -8.598 1.00 0.00 N ATOM 0 H ASN A 26 -12.366 -3.617 -9.518 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.532 -4.834 -11.120 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.061 -1.888 -10.503 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.139 -2.461 -11.760 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.342 -2.335 -7.872 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.769 -1.751 -8.423 1.00 0.00 H new ATOM 354 N GLU A 27 -11.784 -3.185 -11.872 1.00 0.00 N ATOM 355 CA GLU A 27 -10.783 -2.984 -12.913 1.00 0.00 C ATOM 356 C GLU A 27 -9.619 -3.956 -12.743 1.00 0.00 C ATOM 357 O GLU A 27 -9.060 -4.089 -11.654 1.00 0.00 O ATOM 358 CB GLU A 27 -10.268 -1.544 -12.885 1.00 0.00 C ATOM 359 CG GLU A 27 -11.361 -0.503 -13.057 1.00 0.00 C ATOM 360 CD GLU A 27 -11.665 -0.211 -14.513 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.799 0.375 -15.195 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.771 -0.570 -14.971 1.00 0.00 O ATOM 0 H GLU A 27 -11.543 -2.775 -10.970 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.255 -3.174 -13.877 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.756 -1.368 -11.939 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.529 -1.416 -13.676 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.269 -0.850 -12.563 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.060 0.420 -12.561 1.00 0.00 H new ATOM 369 N LYS A 28 -9.259 -4.635 -13.827 1.00 0.00 N ATOM 370 CA LYS A 28 -8.162 -5.594 -13.800 1.00 0.00 C ATOM 371 C LYS A 28 -6.814 -4.882 -13.859 1.00 0.00 C ATOM 372 O LYS A 28 -6.518 -4.170 -14.819 1.00 0.00 O ATOM 373 CB LYS A 28 -8.284 -6.573 -14.971 1.00 0.00 C ATOM 374 CG LYS A 28 -9.577 -7.371 -14.963 1.00 0.00 C ATOM 375 CD LYS A 28 -9.560 -8.470 -16.013 1.00 0.00 C ATOM 376 CE LYS A 28 -10.959 -8.997 -16.290 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.720 -8.097 -17.202 1.00 0.00 N ATOM 0 H LYS A 28 -9.712 -4.538 -14.736 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.220 -6.147 -12.863 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.215 -6.018 -15.907 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.441 -7.263 -14.947 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.728 -7.811 -13.977 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.419 -6.704 -15.147 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.125 -8.086 -16.936 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.922 -9.287 -15.676 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.892 -9.991 -16.733 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.500 -9.103 -15.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.668 -8.491 -17.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.806 -7.156 -16.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.217 -8.016 -18.109 1.00 0.00 H new ATOM 391 N VAL A 29 -6.000 -5.080 -12.827 1.00 0.00 N ATOM 392 CA VAL A 29 -4.683 -4.458 -12.763 1.00 0.00 C ATOM 393 C VAL A 29 -3.995 -4.485 -14.123 1.00 0.00 C ATOM 394 O VAL A 29 -3.792 -5.549 -14.706 1.00 0.00 O ATOM 395 CB VAL A 29 -3.781 -5.160 -11.730 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.234 -4.834 -10.315 1.00 0.00 C ATOM 397 CG2 VAL A 29 -3.775 -6.663 -11.963 1.00 0.00 C ATOM 0 H VAL A 29 -6.229 -5.666 -12.024 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.836 -3.423 -12.458 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.763 -4.791 -11.853 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.585 -5.339 -9.600 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.182 -3.757 -10.155 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.261 -5.172 -10.175 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.133 -7.143 -11.225 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.790 -7.050 -11.868 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.398 -6.875 -12.964 1.00 0.00 H new ATOM 407 N ASN A 30 -3.638 -3.306 -14.623 1.00 0.00 N ATOM 408 CA ASN A 30 -2.973 -3.194 -15.916 1.00 0.00 C ATOM 409 C ASN A 30 -1.638 -2.468 -15.780 1.00 0.00 C ATOM 410 O ASN A 30 -1.079 -1.986 -16.765 1.00 0.00 O ATOM 411 CB ASN A 30 -3.869 -2.456 -16.912 1.00 0.00 C ATOM 412 CG ASN A 30 -3.881 -0.957 -16.678 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.295 -0.193 -17.445 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.550 -0.530 -15.614 1.00 0.00 N ATOM 0 H ASN A 30 -3.798 -2.415 -14.152 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.782 -4.201 -16.287 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.525 -2.660 -17.926 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.886 -2.841 -16.836 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.593 0.467 -15.405 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.021 -1.199 -15.005 1.00 0.00 H new ATOM 421 N MET A 31 -1.133 -2.395 -14.553 1.00 0.00 N ATOM 422 CA MET A 31 0.137 -1.729 -14.288 1.00 0.00 C ATOM 423 C MET A 31 0.944 -2.494 -13.244 1.00 0.00 C ATOM 424 O MET A 31 0.400 -3.309 -12.500 1.00 0.00 O ATOM 425 CB MET A 31 -0.104 -0.295 -13.813 1.00 0.00 C ATOM 426 CG MET A 31 -0.242 0.707 -14.949 1.00 0.00 C ATOM 427 SD MET A 31 -0.223 2.415 -14.374 1.00 0.00 S ATOM 428 CE MET A 31 -1.914 2.604 -13.814 1.00 0.00 C ATOM 0 H MET A 31 -1.583 -2.789 -13.727 1.00 0.00 H new ATOM 0 HA MET A 31 0.707 -1.705 -15.217 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.008 -0.270 -13.205 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.721 0.009 -13.169 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.570 0.558 -15.660 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.173 0.518 -15.484 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.276 3.597 -14.079 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.541 1.850 -14.290 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.955 2.480 -12.732 1.00 0.00 H new ATOM 438 N TYR A 32 2.244 -2.225 -13.196 1.00 0.00 N ATOM 439 CA TYR A 32 3.127 -2.891 -12.245 1.00 0.00 C ATOM 440 C TYR A 32 3.769 -1.881 -11.298 1.00 0.00 C ATOM 441 O TYR A 32 4.713 -1.181 -11.665 1.00 0.00 O ATOM 442 CB TYR A 32 4.213 -3.673 -12.986 1.00 0.00 C ATOM 443 CG TYR A 32 5.418 -3.994 -12.131 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.295 -4.774 -10.988 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.679 -3.517 -12.466 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.393 -5.070 -10.203 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.783 -3.809 -11.688 1.00 0.00 C ATOM 448 CZ TYR A 32 7.635 -4.585 -10.558 1.00 0.00 C ATOM 449 OH TYR A 32 8.731 -4.877 -9.779 1.00 0.00 O ATOM 0 H TYR A 32 2.710 -1.551 -13.804 1.00 0.00 H new ATOM 0 HA TYR A 32 2.527 -3.585 -11.656 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.787 -4.603 -13.362 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.536 -3.097 -13.853 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.324 -5.156 -10.708 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.798 -2.908 -13.350 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.280 -5.677 -9.317 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.757 -3.431 -11.964 1.00 0.00 H new ATOM 0 HH TYR A 32 9.529 -4.461 -10.168 1.00 0.00 H new ATOM 459 N CYS A 33 3.249 -1.811 -10.077 1.00 0.00 N ATOM 460 CA CYS A 33 3.769 -0.888 -9.076 1.00 0.00 C ATOM 461 C CYS A 33 5.154 -1.321 -8.605 1.00 0.00 C ATOM 462 O CYS A 33 5.293 -2.283 -7.849 1.00 0.00 O ATOM 463 CB CYS A 33 2.814 -0.807 -7.882 1.00 0.00 C ATOM 464 SG CYS A 33 2.971 0.724 -6.908 1.00 0.00 S ATOM 0 H CYS A 33 2.467 -2.383 -9.757 1.00 0.00 H new ATOM 0 HA CYS A 33 3.852 0.098 -9.534 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.789 -0.892 -8.244 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.993 -1.661 -7.229 1.00 0.00 H new ATOM 0 HG CYS A 33 2.057 0.746 -5.984 1.00 0.00 H new ATOM 469 N VAL A 34 6.177 -0.602 -9.056 1.00 0.00 N ATOM 470 CA VAL A 34 7.552 -0.910 -8.681 1.00 0.00 C ATOM 471 C VAL A 34 7.778 -0.685 -7.190 1.00 0.00 C ATOM 472 O VAL A 34 8.454 -1.472 -6.528 1.00 0.00 O ATOM 473 CB VAL A 34 8.556 -0.054 -9.476 1.00 0.00 C ATOM 474 CG1 VAL A 34 9.981 -0.358 -9.039 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.387 -0.286 -10.970 1.00 0.00 C ATOM 0 H VAL A 34 6.080 0.198 -9.682 1.00 0.00 H new ATOM 0 HA VAL A 34 7.716 -1.962 -8.916 1.00 0.00 H new ATOM 0 HB VAL A 34 8.355 0.997 -9.269 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.676 0.256 -9.612 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.091 -0.137 -7.977 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.198 -1.412 -9.214 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.104 0.326 -11.517 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.561 -1.338 -11.197 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.375 -0.013 -11.268 1.00 0.00 H new ATOM 485 N SER A 35 7.207 0.396 -6.667 1.00 0.00 N ATOM 486 CA SER A 35 7.349 0.727 -5.254 1.00 0.00 C ATOM 487 C SER A 35 7.330 -0.534 -4.396 1.00 0.00 C ATOM 488 O SER A 35 8.330 -0.888 -3.771 1.00 0.00 O ATOM 489 CB SER A 35 6.229 1.673 -4.816 1.00 0.00 C ATOM 490 OG SER A 35 6.484 2.201 -3.526 1.00 0.00 O ATOM 0 H SER A 35 6.642 1.057 -7.200 1.00 0.00 H new ATOM 0 HA SER A 35 8.309 1.224 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.135 2.488 -5.534 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.278 1.140 -4.813 1.00 0.00 H new ATOM 0 HG SER A 35 6.383 3.176 -3.546 1.00 0.00 H new ATOM 496 N ASP A 36 6.185 -1.207 -4.370 1.00 0.00 N ATOM 497 CA ASP A 36 6.035 -2.430 -3.590 1.00 0.00 C ATOM 498 C ASP A 36 5.946 -3.649 -4.502 1.00 0.00 C ATOM 499 O ASP A 36 5.276 -4.630 -4.180 1.00 0.00 O ATOM 500 CB ASP A 36 4.788 -2.346 -2.707 1.00 0.00 C ATOM 501 CG ASP A 36 3.665 -1.569 -3.364 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.643 -0.327 -3.226 1.00 0.00 O ATOM 503 OD2 ASP A 36 2.808 -2.201 -4.016 1.00 0.00 O ATOM 0 H ASP A 36 5.347 -0.926 -4.880 1.00 0.00 H new ATOM 0 HA ASP A 36 6.915 -2.538 -2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.442 -3.353 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.048 -1.873 -1.760 1.00 0.00 H new ATOM 508 N ASP A 37 6.626 -3.580 -5.641 1.00 0.00 N ATOM 509 CA ASP A 37 6.625 -4.678 -6.600 1.00 0.00 C ATOM 510 C ASP A 37 5.273 -5.384 -6.616 1.00 0.00 C ATOM 511 O ASP A 37 5.204 -6.613 -6.615 1.00 0.00 O ATOM 512 CB ASP A 37 7.732 -5.679 -6.264 1.00 0.00 C ATOM 513 CG ASP A 37 7.810 -5.980 -4.780 1.00 0.00 C ATOM 514 OD1 ASP A 37 6.809 -6.477 -4.223 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.871 -5.719 -4.177 1.00 0.00 O ATOM 0 H ASP A 37 7.185 -2.775 -5.923 1.00 0.00 H new ATOM 0 HA ASP A 37 6.810 -4.262 -7.590 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.558 -6.606 -6.811 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.690 -5.284 -6.602 1.00 0.00 H new ATOM 520 N GLN A 38 4.201 -4.598 -6.631 1.00 0.00 N ATOM 521 CA GLN A 38 2.851 -5.149 -6.645 1.00 0.00 C ATOM 522 C GLN A 38 2.068 -4.638 -7.850 1.00 0.00 C ATOM 523 O GLN A 38 2.311 -3.535 -8.340 1.00 0.00 O ATOM 524 CB GLN A 38 2.116 -4.786 -5.353 1.00 0.00 C ATOM 525 CG GLN A 38 0.855 -5.604 -5.121 1.00 0.00 C ATOM 526 CD GLN A 38 0.109 -5.182 -3.870 1.00 0.00 C ATOM 527 OE1 GLN A 38 -0.626 -4.194 -3.876 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.294 -5.931 -2.790 1.00 0.00 N ATOM 0 H GLN A 38 4.241 -3.579 -6.634 1.00 0.00 H new ATOM 0 HA GLN A 38 2.929 -6.234 -6.718 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.791 -4.927 -4.509 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.854 -3.728 -5.379 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.197 -5.503 -5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.119 -6.659 -5.044 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.912 -6.741 -2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.182 -5.697 -1.919 1.00 0.00 H new ATOM 537 N LEU A 39 1.127 -5.447 -8.324 1.00 0.00 N ATOM 538 CA LEU A 39 0.307 -5.078 -9.472 1.00 0.00 C ATOM 539 C LEU A 39 -0.850 -4.178 -9.049 1.00 0.00 C ATOM 540 O LEU A 39 -1.473 -4.400 -8.011 1.00 0.00 O ATOM 541 CB LEU A 39 -0.234 -6.332 -10.163 1.00 0.00 C ATOM 542 CG LEU A 39 0.813 -7.339 -10.640 1.00 0.00 C ATOM 543 CD1 LEU A 39 0.145 -8.624 -11.103 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.657 -6.742 -11.757 1.00 0.00 C ATOM 0 H LEU A 39 0.913 -6.363 -7.931 1.00 0.00 H new ATOM 0 HA LEU A 39 0.935 -4.527 -10.172 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.910 -6.839 -9.474 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.828 -6.021 -11.022 1.00 0.00 H new ATOM 0 HG LEU A 39 1.469 -7.576 -9.803 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.906 -9.329 -11.439 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.415 -9.061 -10.276 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.535 -8.404 -11.926 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.397 -7.473 -12.084 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.014 -6.476 -12.596 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.165 -5.850 -11.392 1.00 0.00 H new ATOM 556 N ILE A 40 -1.131 -3.164 -9.861 1.00 0.00 N ATOM 557 CA ILE A 40 -2.215 -2.233 -9.572 1.00 0.00 C ATOM 558 C ILE A 40 -2.940 -1.821 -10.848 1.00 0.00 C ATOM 559 O ILE A 40 -2.453 -2.053 -11.955 1.00 0.00 O ATOM 560 CB ILE A 40 -1.697 -0.971 -8.858 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.694 -0.231 -9.746 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.062 -1.339 -7.525 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.678 1.265 -9.523 1.00 0.00 C ATOM 0 H ILE A 40 -0.623 -2.966 -10.723 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.911 -2.753 -8.914 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.541 -0.309 -8.665 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.304 -0.628 -9.562 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -0.929 -0.432 -10.791 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.701 -0.436 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.803 -1.826 -6.891 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.227 -2.018 -7.695 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.056 1.724 -10.186 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.665 1.675 -9.735 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.413 1.476 -8.487 1.00 0.00 H new ATOM 575 N CYS A 41 -4.107 -1.205 -10.686 1.00 0.00 N ATOM 576 CA CYS A 41 -4.900 -0.757 -11.825 1.00 0.00 C ATOM 577 C CYS A 41 -4.715 0.739 -12.062 1.00 0.00 C ATOM 578 O CYS A 41 -3.916 1.390 -11.390 1.00 0.00 O ATOM 579 CB CYS A 41 -6.380 -1.069 -11.595 1.00 0.00 C ATOM 580 SG CYS A 41 -7.187 0.012 -10.371 1.00 0.00 S ATOM 0 H CYS A 41 -4.524 -1.005 -9.777 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.555 -1.292 -12.710 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.910 -0.984 -12.544 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.475 -2.104 -11.268 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.541 -0.692 -9.337 1.00 0.00 H new ATOM 585 N ALA A 42 -5.459 1.276 -13.023 1.00 0.00 N ATOM 586 CA ALA A 42 -5.379 2.695 -13.348 1.00 0.00 C ATOM 587 C ALA A 42 -5.807 3.554 -12.164 1.00 0.00 C ATOM 588 O ALA A 42 -5.085 4.462 -11.749 1.00 0.00 O ATOM 589 CB ALA A 42 -6.237 3.006 -14.566 1.00 0.00 C ATOM 0 H ALA A 42 -6.124 0.750 -13.590 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.340 2.932 -13.578 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.168 4.069 -14.798 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.884 2.425 -15.418 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.275 2.747 -14.356 1.00 0.00 H new ATOM 595 N LEU A 43 -6.985 3.264 -11.623 1.00 0.00 N ATOM 596 CA LEU A 43 -7.510 4.011 -10.485 1.00 0.00 C ATOM 597 C LEU A 43 -6.501 4.043 -9.342 1.00 0.00 C ATOM 598 O LEU A 43 -6.348 5.058 -8.662 1.00 0.00 O ATOM 599 CB LEU A 43 -8.823 3.391 -10.005 1.00 0.00 C ATOM 600 CG LEU A 43 -10.027 3.568 -10.931 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.161 2.645 -10.513 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.491 5.018 -10.932 1.00 0.00 C ATOM 0 H LEU A 43 -7.595 2.517 -11.954 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.696 5.035 -10.809 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.663 2.324 -9.850 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.071 3.820 -9.034 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.724 3.303 -11.944 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.009 2.784 -11.183 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -10.825 1.609 -10.564 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.463 2.879 -9.492 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.348 5.125 -11.596 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.776 5.309 -9.921 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.681 5.659 -11.279 1.00 0.00 H new ATOM 614 N CYS A 44 -5.812 2.925 -9.137 1.00 0.00 N ATOM 615 CA CYS A 44 -4.815 2.824 -8.078 1.00 0.00 C ATOM 616 C CYS A 44 -3.776 3.935 -8.201 1.00 0.00 C ATOM 617 O CYS A 44 -3.152 4.329 -7.215 1.00 0.00 O ATOM 618 CB CYS A 44 -4.126 1.459 -8.126 1.00 0.00 C ATOM 619 SG CYS A 44 -4.940 0.179 -7.117 1.00 0.00 S ATOM 0 H CYS A 44 -5.926 2.076 -9.691 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.326 2.932 -7.121 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.087 1.120 -9.161 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.096 1.572 -7.788 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.447 -0.730 -7.896 1.00 0.00 H new ATOM 624 N LYS A 45 -3.596 4.437 -9.417 1.00 0.00 N ATOM 625 CA LYS A 45 -2.635 5.504 -9.671 1.00 0.00 C ATOM 626 C LYS A 45 -3.344 6.841 -9.861 1.00 0.00 C ATOM 627 O LYS A 45 -2.818 7.892 -9.490 1.00 0.00 O ATOM 628 CB LYS A 45 -1.796 5.179 -10.909 1.00 0.00 C ATOM 629 CG LYS A 45 -0.841 6.291 -11.306 1.00 0.00 C ATOM 630 CD LYS A 45 0.507 6.140 -10.622 1.00 0.00 C ATOM 631 CE LYS A 45 1.456 7.266 -11.004 1.00 0.00 C ATOM 632 NZ LYS A 45 2.850 6.992 -10.558 1.00 0.00 N ATOM 0 H LYS A 45 -4.104 4.122 -10.244 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.978 5.581 -8.805 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.224 4.270 -10.722 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.463 4.969 -11.745 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.704 6.285 -12.387 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.276 7.256 -11.045 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.368 6.131 -9.541 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.949 5.182 -10.895 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.441 7.402 -12.085 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.110 8.199 -10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.196 7.791 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.867 6.125 -9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.463 6.869 -11.389 1.00 0.00 H new ATOM 646 N LEU A 46 -4.539 6.795 -10.438 1.00 0.00 N ATOM 647 CA LEU A 46 -5.321 8.003 -10.675 1.00 0.00 C ATOM 648 C LEU A 46 -5.839 8.583 -9.363 1.00 0.00 C ATOM 649 O LEU A 46 -5.325 9.587 -8.870 1.00 0.00 O ATOM 650 CB LEU A 46 -6.493 7.701 -11.610 1.00 0.00 C ATOM 651 CG LEU A 46 -6.230 7.902 -13.103 1.00 0.00 C ATOM 652 CD1 LEU A 46 -4.966 7.171 -13.526 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.422 7.430 -13.923 1.00 0.00 C ATOM 0 H LEU A 46 -4.988 5.934 -10.751 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.670 8.740 -11.145 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.801 6.667 -11.452 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.334 8.332 -11.321 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.087 8.967 -13.287 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -4.795 7.326 -14.591 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.117 7.557 -12.963 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.078 6.105 -13.328 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.217 7.581 -14.983 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.597 6.371 -13.734 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.307 8.000 -13.640 1.00 0.00 H new ATOM 665 N VAL A 47 -6.859 7.943 -8.801 1.00 0.00 N ATOM 666 CA VAL A 47 -7.445 8.393 -7.544 1.00 0.00 C ATOM 667 C VAL A 47 -7.414 7.286 -6.496 1.00 0.00 C ATOM 668 O VAL A 47 -8.336 7.151 -5.693 1.00 0.00 O ATOM 669 CB VAL A 47 -8.900 8.860 -7.738 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.975 9.949 -8.797 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.792 7.684 -8.108 1.00 0.00 C ATOM 0 H VAL A 47 -7.297 7.111 -9.196 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.844 9.234 -7.198 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.258 9.277 -6.796 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -10.011 10.266 -8.920 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.369 10.800 -8.487 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.599 9.562 -9.744 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.816 8.032 -8.241 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.437 7.236 -9.036 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -9.762 6.940 -7.312 1.00 0.00 H new ATOM 681 N GLY A 48 -6.345 6.495 -6.510 1.00 0.00 N ATOM 682 CA GLY A 48 -6.212 5.410 -5.555 1.00 0.00 C ATOM 683 C GLY A 48 -5.208 5.718 -4.463 1.00 0.00 C ATOM 684 O GLY A 48 -5.138 6.847 -3.975 1.00 0.00 O ATOM 0 H GLY A 48 -5.569 6.586 -7.166 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -7.183 5.206 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.907 4.504 -6.079 1.00 0.00 H new ATOM 688 N ARG A 49 -4.429 4.713 -4.077 1.00 0.00 N ATOM 689 CA ARG A 49 -3.426 4.882 -3.033 1.00 0.00 C ATOM 690 C ARG A 49 -2.023 4.934 -3.630 1.00 0.00 C ATOM 691 O ARG A 49 -1.171 5.698 -3.175 1.00 0.00 O ATOM 692 CB ARG A 49 -3.517 3.740 -2.019 1.00 0.00 C ATOM 693 CG ARG A 49 -2.216 3.477 -1.278 1.00 0.00 C ATOM 694 CD ARG A 49 -2.470 2.940 0.122 1.00 0.00 C ATOM 695 NE ARG A 49 -1.346 3.195 1.018 1.00 0.00 N ATOM 696 CZ ARG A 49 -0.275 2.413 1.095 1.00 0.00 C ATOM 697 NH1 ARG A 49 -0.183 1.333 0.331 1.00 0.00 N ATOM 698 NH2 ARG A 49 0.707 2.711 1.936 1.00 0.00 N ATOM 0 H ARG A 49 -4.473 3.773 -4.472 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.622 5.827 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.298 3.971 -1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.821 2.830 -2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.615 2.762 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.639 4.400 -1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.370 3.401 0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.656 1.867 0.071 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.385 4.019 1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.936 1.101 -0.317 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.640 0.734 0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.640 3.541 2.524 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.529 2.110 1.994 1.00 0.00 H new ATOM 712 N HIS A 50 -1.789 4.117 -4.652 1.00 0.00 N ATOM 713 CA HIS A 50 -0.490 4.070 -5.313 1.00 0.00 C ATOM 714 C HIS A 50 -0.349 5.211 -6.316 1.00 0.00 C ATOM 715 O HIS A 50 -0.001 4.991 -7.476 1.00 0.00 O ATOM 716 CB HIS A 50 -0.301 2.728 -6.019 1.00 0.00 C ATOM 717 CG HIS A 50 -0.386 1.549 -5.099 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.666 1.132 -4.311 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.407 0.698 -4.842 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.297 0.075 -3.611 1.00 0.00 C ATOM 721 NE2 HIS A 50 -0.957 -0.209 -3.914 1.00 0.00 N ATOM 0 H HIS A 50 -2.483 3.478 -5.041 1.00 0.00 H new ATOM 0 HA HIS A 50 0.282 4.182 -4.551 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.058 2.626 -6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.669 2.722 -6.515 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.586 1.572 -4.275 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.392 0.727 -5.284 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.915 -0.466 -2.910 1.00 0.00 H new ATOM 729 N ARG A 51 -0.622 6.430 -5.861 1.00 0.00 N ATOM 730 CA ARG A 51 -0.527 7.604 -6.719 1.00 0.00 C ATOM 731 C ARG A 51 0.907 8.123 -6.775 1.00 0.00 C ATOM 732 O ARG A 51 1.402 8.494 -7.840 1.00 0.00 O ATOM 733 CB ARG A 51 -1.460 8.707 -6.216 1.00 0.00 C ATOM 734 CG ARG A 51 -2.901 8.254 -6.043 1.00 0.00 C ATOM 735 CD ARG A 51 -3.802 9.408 -5.632 1.00 0.00 C ATOM 736 NE ARG A 51 -3.452 9.933 -4.315 1.00 0.00 N ATOM 737 CZ ARG A 51 -2.543 10.882 -4.121 1.00 0.00 C ATOM 738 NH1 ARG A 51 -1.896 11.406 -5.152 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.280 11.308 -2.892 1.00 0.00 N ATOM 0 H ARG A 51 -0.911 6.630 -4.903 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.829 7.312 -7.725 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.088 9.079 -5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.432 9.542 -6.916 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.263 7.823 -6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.948 7.468 -5.290 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.729 10.206 -6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.839 9.073 -5.625 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.931 9.550 -3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.095 11.081 -6.098 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.199 12.135 -5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.776 10.907 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.582 12.037 -2.743 1.00 0.00 H new ATOM 753 N ASP A 52 1.567 8.146 -5.623 1.00 0.00 N ATOM 754 CA ASP A 52 2.944 8.618 -5.541 1.00 0.00 C ATOM 755 C ASP A 52 3.922 7.515 -5.935 1.00 0.00 C ATOM 756 O ASP A 52 4.943 7.775 -6.573 1.00 0.00 O ATOM 757 CB ASP A 52 3.254 9.109 -4.125 1.00 0.00 C ATOM 758 CG ASP A 52 3.306 7.977 -3.118 1.00 0.00 C ATOM 759 OD1 ASP A 52 2.288 7.269 -2.969 1.00 0.00 O ATOM 760 OD2 ASP A 52 4.364 7.798 -2.480 1.00 0.00 O ATOM 0 H ASP A 52 1.171 7.843 -4.733 1.00 0.00 H new ATOM 0 HA ASP A 52 3.059 9.447 -6.239 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.209 9.634 -4.127 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.495 9.829 -3.819 1.00 0.00 H new ATOM 765 N HIS A 53 3.603 6.284 -5.550 1.00 0.00 N ATOM 766 CA HIS A 53 4.453 5.141 -5.864 1.00 0.00 C ATOM 767 C HIS A 53 4.854 5.149 -7.336 1.00 0.00 C ATOM 768 O HIS A 53 4.304 5.907 -8.133 1.00 0.00 O ATOM 769 CB HIS A 53 3.733 3.835 -5.526 1.00 0.00 C ATOM 770 CG HIS A 53 3.700 3.530 -4.060 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.464 2.268 -3.558 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.877 4.334 -2.985 1.00 0.00 C ATOM 773 CE1 HIS A 53 3.495 2.308 -2.238 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.745 3.550 -1.865 1.00 0.00 N ATOM 0 H HIS A 53 2.763 6.052 -5.020 1.00 0.00 H new ATOM 0 HA HIS A 53 5.357 5.216 -5.260 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.711 3.886 -5.901 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.224 3.014 -6.048 1.00 0.00 H new ATOM 0 HD1 HIS A 53 3.292 1.433 -4.119 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.083 5.394 -3.005 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.342 1.468 -1.577 1.00 0.00 H new ATOM 782 N GLN A 54 5.815 4.301 -7.687 1.00 0.00 N ATOM 783 CA GLN A 54 6.290 4.212 -9.063 1.00 0.00 C ATOM 784 C GLN A 54 5.557 3.111 -9.822 1.00 0.00 C ATOM 785 O GLN A 54 5.217 2.072 -9.255 1.00 0.00 O ATOM 786 CB GLN A 54 7.797 3.950 -9.089 1.00 0.00 C ATOM 787 CG GLN A 54 8.328 3.594 -10.468 1.00 0.00 C ATOM 788 CD GLN A 54 8.606 4.817 -11.320 1.00 0.00 C ATOM 789 OE1 GLN A 54 7.683 5.490 -11.781 1.00 0.00 O ATOM 790 NE2 GLN A 54 9.883 5.112 -11.535 1.00 0.00 N ATOM 0 H GLN A 54 6.280 3.666 -7.038 1.00 0.00 H new ATOM 0 HA GLN A 54 6.086 5.164 -9.553 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.318 4.836 -8.726 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.028 3.139 -8.399 1.00 0.00 H new ATOM 0 HG2 GLN A 54 9.245 3.014 -10.362 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.605 2.957 -10.978 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.616 4.527 -11.134 1.00 0.00 H new ATOM 0 HE22 GLN A 54 10.131 5.923 -12.101 1.00 0.00 H new ATOM 799 N VAL A 55 5.315 3.345 -11.108 1.00 0.00 N ATOM 800 CA VAL A 55 4.623 2.373 -11.945 1.00 0.00 C ATOM 801 C VAL A 55 5.223 2.328 -13.346 1.00 0.00 C ATOM 802 O VAL A 55 5.579 3.360 -13.913 1.00 0.00 O ATOM 803 CB VAL A 55 3.120 2.693 -12.052 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.462 2.630 -10.682 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.911 4.057 -12.691 1.00 0.00 C ATOM 0 H VAL A 55 5.588 4.200 -11.593 1.00 0.00 H new ATOM 0 HA VAL A 55 4.747 1.400 -11.469 1.00 0.00 H new ATOM 0 HB VAL A 55 2.650 1.943 -12.689 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.401 2.859 -10.777 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.582 1.629 -10.267 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.932 3.357 -10.019 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.844 4.267 -12.759 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.393 4.822 -12.082 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.346 4.061 -13.690 1.00 0.00 H new ATOM 815 N ALA A 56 5.331 1.124 -13.899 1.00 0.00 N ATOM 816 CA ALA A 56 5.885 0.945 -15.235 1.00 0.00 C ATOM 817 C ALA A 56 4.832 0.407 -16.199 1.00 0.00 C ATOM 818 O ALA A 56 4.570 -0.795 -16.239 1.00 0.00 O ATOM 819 CB ALA A 56 7.085 0.011 -15.187 1.00 0.00 C ATOM 0 H ALA A 56 5.042 0.259 -13.442 1.00 0.00 H new ATOM 0 HA ALA A 56 6.210 1.919 -15.600 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.489 -0.114 -16.192 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.851 0.436 -14.538 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.776 -0.959 -14.797 1.00 0.00 H new ATOM 825 N SER A 57 4.232 1.306 -16.973 1.00 0.00 N ATOM 826 CA SER A 57 3.204 0.922 -17.933 1.00 0.00 C ATOM 827 C SER A 57 3.625 -0.321 -18.712 1.00 0.00 C ATOM 828 O SER A 57 4.790 -0.471 -19.081 1.00 0.00 O ATOM 829 CB SER A 57 2.924 2.074 -18.900 1.00 0.00 C ATOM 830 OG SER A 57 1.631 1.961 -19.467 1.00 0.00 O ATOM 0 H SER A 57 4.440 2.304 -16.954 1.00 0.00 H new ATOM 0 HA SER A 57 2.293 0.692 -17.380 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.012 3.024 -18.373 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.673 2.078 -19.692 1.00 0.00 H new ATOM 0 HG SER A 57 1.476 2.710 -20.080 1.00 0.00 H new