USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 406 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 18 HIS : no HD1:sc= -0.282 K(o=2.9,f=-9.1!) USER MOD Set 1.2: A 53 CYS SG : rot 160:sc= 0 USER MOD Set 1.3: A 57 CYS SG : rot -134:sc= 0.912 USER MOD Set 1.4: A 60 CYS SG : rot 23:sc= 2.28 USER MOD Set 2.1: A 45 LYS NZ :NH3+ 145:sc= -0.535 (180deg=0) USER MOD Set 2.2: A 62 TYR OH : rot 30:sc= -0.532 USER MOD Set 3.1: A 20 CYS SG : rot 142:sc= 0.789 USER MOD Set 3.2: A 23 CYS SG : rot 78:sc= 1.38 USER MOD Set 3.3: A 26 ASN : amide:sc= -1 X(o=1.7,f=1.7) USER MOD Set 3.4: A 33 THR OG1 : rot 106:sc= 0.508 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0.105 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -79:sc= 1.77 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.383 K(o=-0.38,f=-1.3) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 123:sc= 1.22 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 64 LYS NZ :NH3+ -147:sc= -0.225 (180deg=-1.87!) USER MOD Single : A 69 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-1.1) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 63.926 -4.602 20.802 1.00 0.00 N ATOM 222 CA GLY A 16 63.144 -3.956 19.752 1.00 0.00 C ATOM 223 C GLY A 16 63.614 -2.533 19.523 1.00 0.00 C ATOM 224 O GLY A 16 62.891 -1.722 18.945 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.231 -4.525 18.826 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.089 -3.955 20.027 1.00 0.00 H new ATOM 228 N LYS A 17 64.828 -2.235 19.974 1.00 0.00 N ATOM 229 CA LYS A 17 65.376 -0.912 19.796 1.00 0.00 C ATOM 230 C LYS A 17 65.533 -0.664 18.311 1.00 0.00 C ATOM 231 O LYS A 17 65.083 0.342 17.807 1.00 0.00 O ATOM 232 CB LYS A 17 66.742 -0.826 20.490 1.00 0.00 C ATOM 233 CG LYS A 17 66.575 -0.975 22.021 1.00 0.00 C ATOM 234 CD LYS A 17 67.951 -1.016 22.723 1.00 0.00 C ATOM 235 CE LYS A 17 67.779 -1.175 24.243 1.00 0.00 C ATOM 236 NZ LYS A 17 69.121 -1.225 24.888 1.00 0.00 N ATOM 0 H LYS A 17 65.440 -2.891 20.460 1.00 0.00 H new ATOM 0 HA LYS A 17 64.716 -0.162 20.232 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.400 -1.608 20.111 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.215 0.128 20.260 1.00 0.00 H new ATOM 0 HG2 LYS A 17 65.988 -0.143 22.410 1.00 0.00 H new ATOM 0 HG3 LYS A 17 66.021 -1.887 22.244 1.00 0.00 H new ATOM 0 HD2 LYS A 17 68.541 -1.844 22.330 1.00 0.00 H new ATOM 0 HD3 LYS A 17 68.502 -0.101 22.508 1.00 0.00 H new ATOM 0 HE2 LYS A 17 67.201 -0.343 24.644 1.00 0.00 H new ATOM 0 HE3 LYS A 17 67.222 -2.086 24.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 69.008 -1.333 25.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 69.657 -2.033 24.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 69.636 -0.344 24.687 1.00 0.00 H new ATOM 250 N HIS A 18 66.206 -1.592 17.636 1.00 0.00 N ATOM 251 CA HIS A 18 66.463 -1.476 16.191 1.00 0.00 C ATOM 252 C HIS A 18 65.219 -1.122 15.374 1.00 0.00 C ATOM 253 O HIS A 18 65.360 -0.555 14.294 1.00 0.00 O ATOM 254 CB HIS A 18 67.037 -2.793 15.625 1.00 0.00 C ATOM 255 CG HIS A 18 68.213 -2.554 14.689 1.00 0.00 C ATOM 256 ND1 HIS A 18 69.283 -3.424 14.648 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.515 -1.544 13.824 1.00 0.00 C ATOM 258 CE1 HIS A 18 70.173 -2.918 13.781 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.751 -1.758 13.240 1.00 0.00 N ATOM 0 H HIS A 18 66.587 -2.437 18.062 1.00 0.00 H new ATOM 0 HA HIS A 18 67.180 -0.661 16.097 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.355 -3.432 16.449 1.00 0.00 H new ATOM 0 HB3 HIS A 18 66.253 -3.329 15.090 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.878 -0.695 13.623 1.00 0.00 H new ATOM 0 HE1 HIS A 18 71.117 -3.386 13.544 1.00 0.00 H new ATOM 0 HE2 HIS A 18 70.232 -1.173 12.557 1.00 0.00 H new ATOM 266 N ILE A 19 64.029 -1.447 15.900 1.00 0.00 N ATOM 267 CA ILE A 19 62.763 -1.161 15.219 1.00 0.00 C ATOM 268 C ILE A 19 62.028 -0.034 15.929 1.00 0.00 C ATOM 269 O ILE A 19 61.565 -0.185 17.061 1.00 0.00 O ATOM 270 CB ILE A 19 61.862 -2.430 15.197 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.587 -3.666 14.574 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.502 -2.181 14.492 1.00 0.00 C ATOM 273 CD1 ILE A 19 63.162 -3.426 13.155 1.00 0.00 C ATOM 0 H ILE A 19 63.920 -1.911 16.802 1.00 0.00 H new ATOM 0 HA ILE A 19 62.984 -0.860 14.195 1.00 0.00 H new ATOM 0 HB ILE A 19 61.654 -2.660 16.242 1.00 0.00 H new ATOM 0 HG12 ILE A 19 63.400 -3.966 15.236 1.00 0.00 H new ATOM 0 HG13 ILE A 19 61.886 -4.499 14.532 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.913 -3.098 14.504 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.960 -1.394 15.015 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.677 -1.876 13.460 1.00 0.00 H new ATOM 0 HD11 ILE A 19 63.647 -4.335 12.800 1.00 0.00 H new ATOM 0 HD12 ILE A 19 62.353 -3.158 12.475 1.00 0.00 H new ATOM 0 HD13 ILE A 19 63.891 -2.616 13.190 1.00 0.00 H new ATOM 285 N CYS A 20 61.900 1.086 15.224 1.00 0.00 N ATOM 286 CA CYS A 20 61.186 2.237 15.761 1.00 0.00 C ATOM 287 C CYS A 20 59.687 1.932 15.727 1.00 0.00 C ATOM 288 O CYS A 20 59.236 1.164 14.886 1.00 0.00 O ATOM 289 CB CYS A 20 61.528 3.485 14.937 1.00 0.00 C ATOM 290 SG CYS A 20 60.477 4.860 15.449 1.00 0.00 S ATOM 0 H CYS A 20 62.279 1.220 14.286 1.00 0.00 H new ATOM 0 HA CYS A 20 61.482 2.432 16.792 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.577 3.746 15.074 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.386 3.282 13.876 1.00 0.00 H new ATOM 0 HG CYS A 20 61.166 5.963 15.431 1.00 0.00 H new ATOM 295 N ALA A 21 58.929 2.509 16.652 1.00 0.00 N ATOM 296 CA ALA A 21 57.488 2.266 16.720 1.00 0.00 C ATOM 297 C ALA A 21 56.746 3.042 15.636 1.00 0.00 C ATOM 298 O ALA A 21 55.572 2.768 15.373 1.00 0.00 O ATOM 299 CB ALA A 21 56.968 2.704 18.087 1.00 0.00 C ATOM 0 H ALA A 21 59.284 3.147 17.364 1.00 0.00 H new ATOM 0 HA ALA A 21 57.313 1.201 16.567 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.894 2.525 18.142 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.472 2.134 18.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.166 3.766 18.228 1.00 0.00 H new ATOM 305 N ILE A 22 57.452 4.022 15.050 1.00 0.00 N ATOM 306 CA ILE A 22 56.913 4.913 14.003 1.00 0.00 C ATOM 307 C ILE A 22 57.646 4.687 12.668 1.00 0.00 C ATOM 308 O ILE A 22 57.102 4.079 11.748 1.00 0.00 O ATOM 309 CB ILE A 22 57.062 6.398 14.468 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.120 6.685 15.670 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.711 7.394 13.324 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.686 7.806 16.567 1.00 0.00 C ATOM 0 H ILE A 22 58.423 4.222 15.290 1.00 0.00 H new ATOM 0 HA ILE A 22 55.858 4.688 13.846 1.00 0.00 H new ATOM 0 HB ILE A 22 58.103 6.539 14.759 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.135 6.972 15.303 1.00 0.00 H new ATOM 0 HG13 ILE A 22 55.989 5.776 16.258 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.826 8.416 13.684 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.380 7.229 12.480 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.681 7.235 13.006 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.005 7.985 17.399 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.660 7.506 16.953 1.00 0.00 H new ATOM 0 HD13 ILE A 22 56.793 8.720 15.983 1.00 0.00 H new ATOM 324 N CYS A 23 58.854 5.243 12.550 1.00 0.00 N ATOM 325 CA CYS A 23 59.635 5.176 11.314 1.00 0.00 C ATOM 326 C CYS A 23 60.013 3.753 10.942 1.00 0.00 C ATOM 327 O CYS A 23 60.462 3.499 9.821 1.00 0.00 O ATOM 328 CB CYS A 23 60.908 5.993 11.474 1.00 0.00 C ATOM 329 SG CYS A 23 60.609 7.407 12.565 1.00 0.00 S ATOM 0 H CYS A 23 59.316 5.750 13.305 1.00 0.00 H new ATOM 0 HA CYS A 23 59.010 5.577 10.516 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.701 5.368 11.885 1.00 0.00 H new ATOM 0 HB3 CYS A 23 61.250 6.342 10.500 1.00 0.00 H new ATOM 0 HG CYS A 23 60.611 7.008 13.802 1.00 0.00 H new ATOM 334 N GLY A 24 59.824 2.841 11.882 1.00 0.00 N ATOM 335 CA GLY A 24 60.126 1.441 11.663 1.00 0.00 C ATOM 336 C GLY A 24 61.607 1.108 11.831 1.00 0.00 C ATOM 337 O GLY A 24 61.913 -0.059 11.990 1.00 0.00 O ATOM 0 H GLY A 24 59.459 3.051 12.811 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.544 0.838 12.360 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.810 1.161 10.658 1.00 0.00 H new ATOM 341 N ASN A 25 62.521 2.109 11.774 1.00 0.00 N ATOM 342 CA ASN A 25 63.971 1.803 11.910 1.00 0.00 C ATOM 343 C ASN A 25 64.886 3.039 12.173 1.00 0.00 C ATOM 344 O ASN A 25 66.110 2.927 12.044 1.00 0.00 O ATOM 345 CB ASN A 25 64.432 1.043 10.634 1.00 0.00 C ATOM 346 CG ASN A 25 64.508 -0.463 10.898 1.00 0.00 C ATOM 347 OD1 ASN A 25 63.662 -1.214 10.411 1.00 0.00 O ATOM 348 ND2 ASN A 25 65.472 -0.945 11.629 1.00 0.00 N ATOM 0 H ASN A 25 62.296 3.095 11.641 1.00 0.00 H new ATOM 0 HA ASN A 25 64.081 1.190 12.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 63.738 1.239 9.817 1.00 0.00 H new ATOM 0 HB3 ASN A 25 65.408 1.411 10.318 1.00 0.00 H new ATOM 0 HD21 ASN A 25 65.529 -1.949 11.801 1.00 0.00 H new ATOM 0 HD22 ASN A 25 66.170 -0.319 12.030 1.00 0.00 H new ATOM 355 N ASN A 26 64.320 4.175 12.628 1.00 0.00 N ATOM 356 CA ASN A 26 65.150 5.373 12.959 1.00 0.00 C ATOM 357 C ASN A 26 65.518 5.413 14.449 1.00 0.00 C ATOM 358 O ASN A 26 66.106 6.386 14.931 1.00 0.00 O ATOM 359 CB ASN A 26 64.442 6.661 12.551 1.00 0.00 C ATOM 360 CG ASN A 26 64.329 6.720 11.027 1.00 0.00 C ATOM 361 OD1 ASN A 26 63.787 5.820 10.391 1.00 0.00 O ATOM 362 ND2 ASN A 26 64.828 7.753 10.401 1.00 0.00 N ATOM 0 H ASN A 26 63.318 4.298 12.775 1.00 0.00 H new ATOM 0 HA ASN A 26 66.075 5.291 12.388 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.450 6.702 13.002 1.00 0.00 H new ATOM 0 HB3 ASN A 26 64.995 7.525 12.919 1.00 0.00 H new ATOM 0 HD21 ASN A 26 64.767 7.812 9.384 1.00 0.00 H new ATOM 0 HD22 ASN A 26 65.278 8.501 10.929 1.00 0.00 H new ATOM 369 N ALA A 27 65.178 4.338 15.158 1.00 0.00 N ATOM 370 CA ALA A 27 65.472 4.222 16.588 1.00 0.00 C ATOM 371 C ALA A 27 66.923 3.773 16.767 1.00 0.00 C ATOM 372 O ALA A 27 67.209 2.697 17.294 1.00 0.00 O ATOM 373 CB ALA A 27 64.490 3.239 17.237 1.00 0.00 C ATOM 0 H ALA A 27 64.696 3.530 14.764 1.00 0.00 H new ATOM 0 HA ALA A 27 65.351 5.187 17.080 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.710 3.154 18.301 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.471 3.603 17.105 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.590 2.261 16.766 1.00 0.00 H new ATOM 379 N GLU A 28 67.835 4.636 16.319 1.00 0.00 N ATOM 380 CA GLU A 28 69.274 4.375 16.420 1.00 0.00 C ATOM 381 C GLU A 28 70.091 5.591 15.971 1.00 0.00 C ATOM 382 O GLU A 28 71.319 5.593 16.119 1.00 0.00 O ATOM 383 CB GLU A 28 69.703 3.147 15.578 1.00 0.00 C ATOM 384 CG GLU A 28 69.055 3.142 14.181 1.00 0.00 C ATOM 385 CD GLU A 28 69.766 2.126 13.289 1.00 0.00 C ATOM 386 OE1 GLU A 28 69.863 0.977 13.688 1.00 0.00 O ATOM 387 OE2 GLU A 28 70.155 2.501 12.197 1.00 0.00 O ATOM 0 H GLU A 28 67.603 5.527 15.880 1.00 0.00 H new ATOM 0 HA GLU A 28 69.473 4.167 17.471 1.00 0.00 H new ATOM 0 HB2 GLU A 28 70.788 3.142 15.473 1.00 0.00 H new ATOM 0 HB3 GLU A 28 69.430 2.234 16.106 1.00 0.00 H new ATOM 0 HG2 GLU A 28 67.997 2.893 14.261 1.00 0.00 H new ATOM 0 HG3 GLU A 28 69.116 4.136 13.737 1.00 0.00 H new ATOM 394 N ASP A 29 69.419 6.605 15.390 1.00 0.00 N ATOM 395 CA ASP A 29 70.115 7.803 14.890 1.00 0.00 C ATOM 396 C ASP A 29 69.216 9.061 14.978 1.00 0.00 C ATOM 397 O ASP A 29 68.654 9.344 16.034 1.00 0.00 O ATOM 398 CB ASP A 29 70.594 7.527 13.438 1.00 0.00 C ATOM 399 CG ASP A 29 71.658 8.541 13.000 1.00 0.00 C ATOM 400 OD1 ASP A 29 71.794 9.553 13.669 1.00 0.00 O ATOM 401 OD2 ASP A 29 72.352 8.260 12.039 1.00 0.00 O ATOM 0 H ASP A 29 68.408 6.618 15.257 1.00 0.00 H new ATOM 0 HA ASP A 29 70.982 8.011 15.517 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.001 6.518 13.373 1.00 0.00 H new ATOM 0 HB3 ASP A 29 69.744 7.572 12.758 1.00 0.00 H new ATOM 406 N TYR A 30 69.100 9.819 13.883 1.00 0.00 N ATOM 407 CA TYR A 30 68.298 11.031 13.864 1.00 0.00 C ATOM 408 C TYR A 30 66.826 10.696 14.061 1.00 0.00 C ATOM 409 O TYR A 30 66.319 9.766 13.426 1.00 0.00 O ATOM 410 CB TYR A 30 68.480 11.722 12.512 1.00 0.00 C ATOM 411 CG TYR A 30 69.950 12.131 12.332 1.00 0.00 C ATOM 412 CD1 TYR A 30 70.412 13.304 12.939 1.00 0.00 C ATOM 413 CD2 TYR A 30 70.822 11.346 11.572 1.00 0.00 C ATOM 414 CE1 TYR A 30 71.747 13.693 12.786 1.00 0.00 C ATOM 415 CE2 TYR A 30 72.158 11.731 11.420 1.00 0.00 C ATOM 416 CZ TYR A 30 72.622 12.908 12.025 1.00 0.00 C ATOM 417 OH TYR A 30 73.940 13.286 11.875 1.00 0.00 O ATOM 0 H TYR A 30 69.557 9.607 12.996 1.00 0.00 H new ATOM 0 HA TYR A 30 68.621 11.687 14.672 1.00 0.00 H new ATOM 0 HB2 TYR A 30 68.178 11.052 11.707 1.00 0.00 H new ATOM 0 HB3 TYR A 30 67.838 12.601 12.453 1.00 0.00 H new ATOM 0 HD1 TYR A 30 69.737 13.910 13.526 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.464 10.442 11.102 1.00 0.00 H new ATOM 0 HE1 TYR A 30 72.103 14.599 13.255 1.00 0.00 H new ATOM 0 HE2 TYR A 30 72.832 11.122 10.837 1.00 0.00 H new ATOM 0 HH TYR A 30 74.407 12.629 11.318 1.00 0.00 H new ATOM 427 N LYS A 31 66.163 11.469 14.939 1.00 0.00 N ATOM 428 CA LYS A 31 64.743 11.287 15.255 1.00 0.00 C ATOM 429 C LYS A 31 63.916 12.377 14.564 1.00 0.00 C ATOM 430 O LYS A 31 62.973 12.922 15.138 1.00 0.00 O ATOM 431 CB LYS A 31 64.538 11.332 16.794 1.00 0.00 C ATOM 432 CG LYS A 31 65.245 10.128 17.481 1.00 0.00 C ATOM 433 CD LYS A 31 65.057 10.180 19.021 1.00 0.00 C ATOM 434 CE LYS A 31 65.753 8.984 19.702 1.00 0.00 C ATOM 435 NZ LYS A 31 65.534 9.067 21.174 1.00 0.00 N ATOM 0 H LYS A 31 66.601 12.237 15.448 1.00 0.00 H new ATOM 0 HA LYS A 31 64.409 10.316 14.890 1.00 0.00 H new ATOM 0 HB2 LYS A 31 64.934 12.267 17.191 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.473 11.314 17.024 1.00 0.00 H new ATOM 0 HG2 LYS A 31 64.840 9.194 17.093 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.308 10.139 17.240 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.465 11.113 19.410 1.00 0.00 H new ATOM 0 HD3 LYS A 31 63.994 10.172 19.262 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.354 8.046 19.315 1.00 0.00 H new ATOM 0 HE3 LYS A 31 66.820 8.993 19.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 66.001 8.263 21.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 65.934 9.957 21.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 64.514 9.039 21.375 1.00 0.00 H new ATOM 449 N HIS A 32 64.289 12.682 13.318 1.00 0.00 N ATOM 450 CA HIS A 32 63.575 13.697 12.532 1.00 0.00 C ATOM 451 C HIS A 32 62.342 13.102 11.871 1.00 0.00 C ATOM 452 O HIS A 32 61.350 13.799 11.659 1.00 0.00 O ATOM 453 CB HIS A 32 64.480 14.285 11.453 1.00 0.00 C ATOM 454 CG HIS A 32 65.133 15.539 11.967 1.00 0.00 C ATOM 455 ND1 HIS A 32 64.434 16.722 12.136 1.00 0.00 N ATOM 456 CD2 HIS A 32 66.427 15.810 12.354 1.00 0.00 C ATOM 457 CE1 HIS A 32 65.296 17.644 12.603 1.00 0.00 C ATOM 458 NE2 HIS A 32 66.525 17.143 12.755 1.00 0.00 N ATOM 0 H HIS A 32 65.074 12.246 12.834 1.00 0.00 H new ATOM 0 HA HIS A 32 63.271 14.487 13.219 1.00 0.00 H new ATOM 0 HB2 HIS A 32 65.241 13.558 11.167 1.00 0.00 H new ATOM 0 HB3 HIS A 32 63.898 14.507 10.558 1.00 0.00 H new ATOM 0 HD2 HIS A 32 67.241 15.100 12.348 1.00 0.00 H new ATOM 0 HE1 HIS A 32 65.027 18.665 12.828 1.00 0.00 H new ATOM 0 HE2 HIS A 32 67.356 17.630 13.092 1.00 0.00 H new ATOM 466 N THR A 33 62.425 11.817 11.531 1.00 0.00 N ATOM 467 CA THR A 33 61.324 11.123 10.873 1.00 0.00 C ATOM 468 C THR A 33 60.245 10.759 11.878 1.00 0.00 C ATOM 469 O THR A 33 59.140 10.380 11.502 1.00 0.00 O ATOM 470 CB THR A 33 61.837 9.845 10.203 1.00 0.00 C ATOM 471 OG1 THR A 33 62.645 9.138 11.127 1.00 0.00 O ATOM 472 CG2 THR A 33 62.655 10.183 8.947 1.00 0.00 C ATOM 0 H THR A 33 63.246 11.236 11.702 1.00 0.00 H new ATOM 0 HA THR A 33 60.901 11.789 10.121 1.00 0.00 H new ATOM 0 HB THR A 33 60.988 9.231 9.902 1.00 0.00 H new ATOM 0 HG1 THR A 33 62.153 8.360 11.463 1.00 0.00 H new ATOM 0 HG21 THR A 33 63.011 9.262 8.486 1.00 0.00 H new ATOM 0 HG22 THR A 33 62.028 10.725 8.239 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.508 10.803 9.224 1.00 0.00 H new ATOM 480 N ASP A 34 60.569 10.866 13.160 1.00 0.00 N ATOM 481 CA ASP A 34 59.594 10.539 14.195 1.00 0.00 C ATOM 482 C ASP A 34 58.423 11.510 14.147 1.00 0.00 C ATOM 483 O ASP A 34 57.265 11.103 14.267 1.00 0.00 O ATOM 484 CB ASP A 34 60.256 10.577 15.574 1.00 0.00 C ATOM 485 CG ASP A 34 61.014 9.276 15.823 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.363 8.262 15.980 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.230 9.309 15.852 1.00 0.00 O ATOM 0 H ASP A 34 61.480 11.170 13.505 1.00 0.00 H new ATOM 0 HA ASP A 34 59.218 9.532 14.013 1.00 0.00 H new ATOM 0 HB2 ASP A 34 60.940 11.424 15.635 1.00 0.00 H new ATOM 0 HB3 ASP A 34 59.500 10.721 16.346 1.00 0.00 H new ATOM 492 N MET A 35 58.733 12.790 13.970 1.00 0.00 N ATOM 493 CA MET A 35 57.695 13.821 13.906 1.00 0.00 C ATOM 494 C MET A 35 56.905 13.724 12.600 1.00 0.00 C ATOM 495 O MET A 35 55.678 13.820 12.604 1.00 0.00 O ATOM 496 CB MET A 35 58.331 15.220 14.012 1.00 0.00 C ATOM 497 CG MET A 35 58.957 15.445 15.406 1.00 0.00 C ATOM 498 SD MET A 35 59.691 17.105 15.486 1.00 0.00 S ATOM 499 CE MET A 35 61.401 16.695 15.038 1.00 0.00 C ATOM 0 H MET A 35 59.686 13.140 13.869 1.00 0.00 H new ATOM 0 HA MET A 35 57.013 13.662 14.741 1.00 0.00 H new ATOM 0 HB2 MET A 35 59.096 15.334 13.244 1.00 0.00 H new ATOM 0 HB3 MET A 35 57.574 15.982 13.823 1.00 0.00 H new ATOM 0 HG2 MET A 35 58.196 15.335 16.179 1.00 0.00 H new ATOM 0 HG3 MET A 35 59.719 14.690 15.599 1.00 0.00 H new ATOM 0 HE1 MET A 35 62.004 17.603 15.036 1.00 0.00 H new ATOM 0 HE2 MET A 35 61.808 15.990 15.763 1.00 0.00 H new ATOM 0 HE3 MET A 35 61.419 16.245 14.045 1.00 0.00 H new ATOM 509 N ASP A 36 57.628 13.531 11.493 1.00 0.00 N ATOM 510 CA ASP A 36 57.013 13.421 10.167 1.00 0.00 C ATOM 511 C ASP A 36 56.504 12.002 9.928 1.00 0.00 C ATOM 512 O ASP A 36 56.739 11.116 10.749 1.00 0.00 O ATOM 513 CB ASP A 36 58.044 13.780 9.090 1.00 0.00 C ATOM 514 CG ASP A 36 58.593 15.181 9.341 1.00 0.00 C ATOM 515 OD1 ASP A 36 57.810 16.116 9.310 1.00 0.00 O ATOM 516 OD2 ASP A 36 59.789 15.296 9.551 1.00 0.00 O ATOM 0 H ASP A 36 58.645 13.447 11.489 1.00 0.00 H new ATOM 0 HA ASP A 36 56.170 14.110 10.116 1.00 0.00 H new ATOM 0 HB2 ASP A 36 58.858 13.055 9.097 1.00 0.00 H new ATOM 0 HB3 ASP A 36 57.583 13.732 8.103 1.00 0.00 H new ATOM 521 N LEU A 37 55.811 11.817 8.793 1.00 0.00 N ATOM 522 CA LEU A 37 55.252 10.516 8.391 1.00 0.00 C ATOM 523 C LEU A 37 56.043 9.989 7.203 1.00 0.00 C ATOM 524 O LEU A 37 56.184 10.671 6.189 1.00 0.00 O ATOM 525 CB LEU A 37 53.767 10.662 7.981 1.00 0.00 C ATOM 526 CG LEU A 37 52.898 11.311 9.112 1.00 0.00 C ATOM 527 CD1 LEU A 37 51.438 11.470 8.651 1.00 0.00 C ATOM 528 CD2 LEU A 37 52.894 10.482 10.417 1.00 0.00 C ATOM 0 H LEU A 37 55.622 12.566 8.127 1.00 0.00 H new ATOM 0 HA LEU A 37 55.317 9.827 9.233 1.00 0.00 H new ATOM 0 HB2 LEU A 37 53.700 11.271 7.080 1.00 0.00 H new ATOM 0 HB3 LEU A 37 53.363 9.680 7.733 1.00 0.00 H new ATOM 0 HG LEU A 37 53.352 12.281 9.315 1.00 0.00 H new ATOM 0 HD11 LEU A 37 50.851 11.922 9.450 1.00 0.00 H new ATOM 0 HD12 LEU A 37 51.403 12.109 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 37 51.025 10.491 8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 37 52.276 10.981 11.163 1.00 0.00 H new ATOM 0 HD22 LEU A 37 52.490 9.490 10.216 1.00 0.00 H new ATOM 0 HD23 LEU A 37 53.913 10.390 10.793 1.00 0.00 H new ATOM 540 N THR A 38 56.557 8.772 7.355 1.00 0.00 N ATOM 541 CA THR A 38 57.354 8.127 6.309 1.00 0.00 C ATOM 542 C THR A 38 56.451 7.519 5.238 1.00 0.00 C ATOM 543 O THR A 38 55.254 7.334 5.456 1.00 0.00 O ATOM 544 CB THR A 38 58.227 7.022 6.926 1.00 0.00 C ATOM 545 OG1 THR A 38 57.435 6.232 7.806 1.00 0.00 O ATOM 546 CG2 THR A 38 59.398 7.632 7.710 1.00 0.00 C ATOM 0 H THR A 38 56.436 8.208 8.196 1.00 0.00 H new ATOM 0 HA THR A 38 57.988 8.883 5.846 1.00 0.00 H new ATOM 0 HB THR A 38 58.626 6.403 6.123 1.00 0.00 H new ATOM 0 HG1 THR A 38 57.989 5.526 8.199 1.00 0.00 H new ATOM 0 HG21 THR A 38 60.004 6.834 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 38 60.012 8.233 7.039 1.00 0.00 H new ATOM 0 HG23 THR A 38 59.011 8.263 8.510 1.00 0.00 H new ATOM 554 N TYR A 39 57.052 7.210 4.083 1.00 0.00 N ATOM 555 CA TYR A 39 56.325 6.619 2.959 1.00 0.00 C ATOM 556 C TYR A 39 56.177 5.109 3.147 1.00 0.00 C ATOM 557 O TYR A 39 57.113 4.435 3.578 1.00 0.00 O ATOM 558 CB TYR A 39 57.084 6.896 1.659 1.00 0.00 C ATOM 559 CG TYR A 39 57.056 8.399 1.365 1.00 0.00 C ATOM 560 CD1 TYR A 39 58.060 9.233 1.872 1.00 0.00 C ATOM 561 CD2 TYR A 39 56.032 8.942 0.578 1.00 0.00 C ATOM 562 CE1 TYR A 39 58.038 10.602 1.598 1.00 0.00 C ATOM 563 CE2 TYR A 39 56.010 10.312 0.301 1.00 0.00 C ATOM 564 CZ TYR A 39 57.016 11.143 0.810 1.00 0.00 C ATOM 565 OH TYR A 39 56.995 12.496 0.539 1.00 0.00 O ATOM 0 H TYR A 39 58.045 7.361 3.904 1.00 0.00 H new ATOM 0 HA TYR A 39 55.332 7.066 2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 39 58.114 6.550 1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 39 56.631 6.344 0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 39 58.853 8.817 2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 39 55.258 8.300 0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 39 58.811 11.244 1.995 1.00 0.00 H new ATOM 0 HE2 TYR A 39 55.219 10.729 -0.304 1.00 0.00 H new ATOM 0 HH TYR A 39 56.219 12.705 -0.022 1.00 0.00 H new ATOM 575 N THR A 40 54.996 4.584 2.825 1.00 0.00 N ATOM 576 CA THR A 40 54.744 3.153 2.970 1.00 0.00 C ATOM 577 C THR A 40 55.661 2.356 2.043 1.00 0.00 C ATOM 578 O THR A 40 56.268 1.370 2.467 1.00 0.00 O ATOM 579 CB THR A 40 53.265 2.849 2.647 1.00 0.00 C ATOM 580 OG1 THR A 40 52.440 3.522 3.585 1.00 0.00 O ATOM 581 CG2 THR A 40 52.961 1.336 2.701 1.00 0.00 C ATOM 0 H THR A 40 54.207 5.122 2.466 1.00 0.00 H new ATOM 0 HA THR A 40 54.952 2.859 3.999 1.00 0.00 H new ATOM 0 HB THR A 40 53.064 3.195 1.633 1.00 0.00 H new ATOM 0 HG1 THR A 40 51.499 3.336 3.386 1.00 0.00 H new ATOM 0 HG21 THR A 40 51.910 1.168 2.467 1.00 0.00 H new ATOM 0 HG22 THR A 40 53.582 0.814 1.974 1.00 0.00 H new ATOM 0 HG23 THR A 40 53.176 0.957 3.700 1.00 0.00 H new ATOM 589 N ASP A 41 55.752 2.799 0.783 1.00 0.00 N ATOM 590 CA ASP A 41 56.596 2.135 -0.213 1.00 0.00 C ATOM 591 C ASP A 41 58.043 2.594 -0.076 1.00 0.00 C ATOM 592 O ASP A 41 58.464 3.553 -0.727 1.00 0.00 O ATOM 593 CB ASP A 41 56.092 2.458 -1.625 1.00 0.00 C ATOM 594 CG ASP A 41 57.028 1.846 -2.661 1.00 0.00 C ATOM 595 OD1 ASP A 41 57.116 0.632 -2.700 1.00 0.00 O ATOM 596 OD2 ASP A 41 57.649 2.601 -3.393 1.00 0.00 O ATOM 0 H ASP A 41 55.251 3.615 0.431 1.00 0.00 H new ATOM 0 HA ASP A 41 56.546 1.059 -0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 41 55.083 2.069 -1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 41 56.038 3.538 -1.763 1.00 0.00 H new ATOM 601 N ARG A 42 58.797 1.894 0.773 1.00 0.00 N ATOM 602 CA ARG A 42 60.204 2.219 1.002 1.00 0.00 C ATOM 603 C ARG A 42 61.048 1.676 -0.140 1.00 0.00 C ATOM 604 O ARG A 42 60.886 0.522 -0.540 1.00 0.00 O ATOM 605 CB ARG A 42 60.688 1.604 2.331 1.00 0.00 C ATOM 606 CG ARG A 42 59.950 2.237 3.540 1.00 0.00 C ATOM 607 CD ARG A 42 60.389 1.578 4.868 1.00 0.00 C ATOM 608 NE ARG A 42 60.010 0.158 4.922 1.00 0.00 N ATOM 609 CZ ARG A 42 58.773 -0.259 5.145 1.00 0.00 C ATOM 610 NH1 ARG A 42 57.812 0.607 5.314 1.00 0.00 N ATOM 611 NH2 ARG A 42 58.513 -1.536 5.197 1.00 0.00 N ATOM 0 H ARG A 42 58.456 1.099 1.313 1.00 0.00 H new ATOM 0 HA ARG A 42 60.307 3.303 1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 42 60.518 0.527 2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 42 61.762 1.756 2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 42 60.156 3.307 3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 42 58.873 2.124 3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 42 61.469 1.671 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 42 59.934 2.108 5.705 1.00 0.00 H new ATOM 0 HE ARG A 42 60.738 -0.542 4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 42 58.013 1.606 5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 42 56.860 0.285 5.486 1.00 0.00 H new ATOM 0 HH21 ARG A 42 59.263 -2.215 5.066 1.00 0.00 H new ATOM 0 HH22 ARG A 42 57.560 -1.856 5.369 1.00 0.00 H new ATOM 625 N ASP A 43 61.947 2.519 -0.650 1.00 0.00 N ATOM 626 CA ASP A 43 62.836 2.142 -1.750 1.00 0.00 C ATOM 627 C ASP A 43 64.061 1.410 -1.214 1.00 0.00 C ATOM 628 O ASP A 43 64.932 2.023 -0.592 1.00 0.00 O ATOM 629 CB ASP A 43 63.286 3.399 -2.501 1.00 0.00 C ATOM 630 CG ASP A 43 62.086 4.094 -3.142 1.00 0.00 C ATOM 631 OD1 ASP A 43 61.402 3.454 -3.925 1.00 0.00 O ATOM 632 OD2 ASP A 43 61.868 5.253 -2.830 1.00 0.00 O ATOM 0 H ASP A 43 62.079 3.474 -0.316 1.00 0.00 H new ATOM 0 HA ASP A 43 62.295 1.481 -2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 43 63.785 4.082 -1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 43 64.012 3.131 -3.269 1.00 0.00 H new ATOM 637 N TYR A 44 64.114 0.099 -1.475 1.00 0.00 N ATOM 638 CA TYR A 44 65.228 -0.746 -1.037 1.00 0.00 C ATOM 639 C TYR A 44 66.329 -0.750 -2.092 1.00 0.00 C ATOM 640 O TYR A 44 66.069 -1.019 -3.266 1.00 0.00 O ATOM 641 CB TYR A 44 64.736 -2.178 -0.824 1.00 0.00 C ATOM 642 CG TYR A 44 63.687 -2.199 0.295 1.00 0.00 C ATOM 643 CD1 TYR A 44 62.336 -1.991 -0.014 1.00 0.00 C ATOM 644 CD2 TYR A 44 64.073 -2.427 1.621 1.00 0.00 C ATOM 645 CE1 TYR A 44 61.376 -2.008 1.001 1.00 0.00 C ATOM 646 CE2 TYR A 44 63.111 -2.444 2.640 1.00 0.00 C ATOM 647 CZ TYR A 44 61.761 -2.236 2.331 1.00 0.00 C ATOM 648 OH TYR A 44 60.812 -2.251 3.332 1.00 0.00 O ATOM 0 H TYR A 44 63.391 -0.402 -1.992 1.00 0.00 H new ATOM 0 HA TYR A 44 65.623 -0.348 -0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 44 64.306 -2.567 -1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 44 65.573 -2.826 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 44 62.037 -1.817 -1.037 1.00 0.00 H new ATOM 0 HD2 TYR A 44 65.114 -2.590 1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 44 60.336 -1.845 0.761 1.00 0.00 H new ATOM 0 HE2 TYR A 44 63.411 -2.617 3.663 1.00 0.00 H new ATOM 0 HH TYR A 44 61.247 -2.423 4.193 1.00 0.00 H new ATOM 658 N LYS A 45 67.554 -0.455 -1.662 1.00 0.00 N ATOM 659 CA LYS A 45 68.698 -0.424 -2.573 1.00 0.00 C ATOM 660 C LYS A 45 69.105 -1.846 -2.955 1.00 0.00 C ATOM 661 O LYS A 45 69.202 -2.726 -2.102 1.00 0.00 O ATOM 662 CB LYS A 45 69.889 0.290 -1.903 1.00 0.00 C ATOM 663 CG LYS A 45 69.579 1.798 -1.680 1.00 0.00 C ATOM 664 CD LYS A 45 70.756 2.503 -0.954 1.00 0.00 C ATOM 665 CE LYS A 45 70.457 4.003 -0.746 1.00 0.00 C ATOM 666 NZ LYS A 45 71.610 4.635 -0.043 1.00 0.00 N ATOM 0 H LYS A 45 67.780 -0.235 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 45 68.412 0.121 -3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 45 70.112 -0.185 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 45 70.778 0.186 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 45 69.396 2.282 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 45 68.668 1.903 -1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 45 70.931 2.026 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 45 71.669 2.388 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 45 70.289 4.490 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 45 69.545 4.128 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 71.739 5.607 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 71.424 4.655 0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 72.473 4.084 -0.227 1.00 0.00 H new ATOM 680 N ASN A 46 69.338 -2.059 -4.247 1.00 0.00 N ATOM 681 CA ASN A 46 69.732 -3.375 -4.740 1.00 0.00 C ATOM 682 C ASN A 46 71.092 -3.782 -4.179 1.00 0.00 C ATOM 683 O ASN A 46 71.297 -4.937 -3.807 1.00 0.00 O ATOM 684 CB ASN A 46 69.793 -3.364 -6.268 1.00 0.00 C ATOM 685 CG ASN A 46 68.385 -3.404 -6.856 1.00 0.00 C ATOM 686 OD1 ASN A 46 67.659 -4.380 -6.671 1.00 0.00 O ATOM 687 ND2 ASN A 46 67.957 -2.393 -7.564 1.00 0.00 N ATOM 0 H ASN A 46 69.261 -1.342 -4.968 1.00 0.00 H new ATOM 0 HA ASN A 46 68.987 -4.099 -4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 46 70.312 -2.469 -6.611 1.00 0.00 H new ATOM 0 HB3 ASN A 46 70.366 -4.221 -6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 46 67.019 -2.412 -7.965 1.00 0.00 H new ATOM 0 HD22 ASN A 46 68.561 -1.585 -7.716 1.00 0.00 H new ATOM 694 N CYS A 47 72.015 -2.823 -4.124 1.00 0.00 N ATOM 695 CA CYS A 47 73.355 -3.088 -3.609 1.00 0.00 C ATOM 696 C CYS A 47 73.319 -3.265 -2.096 1.00 0.00 C ATOM 697 O CYS A 47 73.036 -2.307 -1.370 1.00 0.00 O ATOM 698 CB CYS A 47 74.282 -1.922 -3.953 1.00 0.00 C ATOM 699 SG CYS A 47 75.718 -1.961 -2.855 1.00 0.00 S ATOM 0 H CYS A 47 71.860 -1.862 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 47 73.726 -4.004 -4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 47 74.602 -1.991 -4.993 1.00 0.00 H new ATOM 0 HB3 CYS A 47 73.752 -0.976 -3.845 1.00 0.00 H new ATOM 0 HG CYS A 47 76.512 -0.973 -3.144 1.00 0.00 H new ATOM 705 N GLU A 48 73.602 -4.502 -1.647 1.00 0.00 N ATOM 706 CA GLU A 48 73.613 -4.856 -0.215 1.00 0.00 C ATOM 707 C GLU A 48 74.891 -5.625 0.114 1.00 0.00 C ATOM 708 O GLU A 48 75.095 -6.741 -0.358 1.00 0.00 O ATOM 709 CB GLU A 48 72.391 -5.734 0.129 1.00 0.00 C ATOM 710 CG GLU A 48 71.071 -4.941 -0.017 1.00 0.00 C ATOM 711 CD GLU A 48 69.868 -5.832 0.297 1.00 0.00 C ATOM 712 OE1 GLU A 48 70.076 -6.977 0.659 1.00 0.00 O ATOM 713 OE2 GLU A 48 68.755 -5.347 0.172 1.00 0.00 O ATOM 0 H GLU A 48 73.829 -5.282 -2.264 1.00 0.00 H new ATOM 0 HA GLU A 48 73.572 -3.938 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 48 72.369 -6.604 -0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 48 72.483 -6.106 1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 48 71.080 -4.083 0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 48 70.986 -4.550 -1.031 1.00 0.00 H new ATOM 720 N SER A 49 75.751 -5.008 0.922 1.00 0.00 N ATOM 721 CA SER A 49 77.015 -5.626 1.309 1.00 0.00 C ATOM 722 C SER A 49 76.776 -6.908 2.105 1.00 0.00 C ATOM 723 O SER A 49 77.437 -7.922 1.865 1.00 0.00 O ATOM 724 CB SER A 49 77.831 -4.642 2.149 1.00 0.00 C ATOM 725 OG SER A 49 79.089 -5.221 2.461 1.00 0.00 O ATOM 0 H SER A 49 75.595 -4.082 1.320 1.00 0.00 H new ATOM 0 HA SER A 49 77.565 -5.882 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 49 77.973 -3.710 1.602 1.00 0.00 H new ATOM 0 HB3 SER A 49 77.294 -4.396 3.065 1.00 0.00 H new ATOM 0 HG SER A 49 78.984 -5.850 3.205 1.00 0.00 H new ATOM 731 N TYR A 50 75.829 -6.833 3.049 1.00 0.00 N ATOM 732 CA TYR A 50 75.463 -7.965 3.909 1.00 0.00 C ATOM 733 C TYR A 50 73.975 -7.904 4.240 1.00 0.00 C ATOM 734 O TYR A 50 73.461 -6.844 4.581 1.00 0.00 O ATOM 735 CB TYR A 50 76.273 -7.921 5.209 1.00 0.00 C ATOM 736 CG TYR A 50 77.751 -8.196 4.909 1.00 0.00 C ATOM 737 CD1 TYR A 50 78.199 -9.519 4.802 1.00 0.00 C ATOM 738 CD2 TYR A 50 78.650 -7.136 4.733 1.00 0.00 C ATOM 739 CE1 TYR A 50 79.544 -9.781 4.520 1.00 0.00 C ATOM 740 CE2 TYR A 50 79.996 -7.401 4.447 1.00 0.00 C ATOM 741 CZ TYR A 50 80.443 -8.722 4.340 1.00 0.00 C ATOM 742 OH TYR A 50 81.769 -8.982 4.065 1.00 0.00 O ATOM 0 H TYR A 50 75.295 -5.985 3.238 1.00 0.00 H new ATOM 0 HA TYR A 50 75.681 -8.892 3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 50 76.164 -6.946 5.683 1.00 0.00 H new ATOM 0 HB3 TYR A 50 75.891 -8.662 5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 50 77.506 -10.336 4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 50 78.306 -6.116 4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 50 79.890 -10.801 4.441 1.00 0.00 H new ATOM 0 HE2 TYR A 50 80.689 -6.584 4.309 1.00 0.00 H new ATOM 0 HH TYR A 50 82.255 -8.136 3.968 1.00 0.00 H new ATOM 752 N HIS A 51 73.301 -9.054 4.141 1.00 0.00 N ATOM 753 CA HIS A 51 71.863 -9.149 4.426 1.00 0.00 C ATOM 754 C HIS A 51 71.607 -9.298 5.926 1.00 0.00 C ATOM 755 O HIS A 51 70.543 -9.753 6.342 1.00 0.00 O ATOM 756 CB HIS A 51 71.283 -10.358 3.688 1.00 0.00 C ATOM 757 CG HIS A 51 71.585 -10.235 2.222 1.00 0.00 C ATOM 758 ND1 HIS A 51 72.829 -10.548 1.691 1.00 0.00 N ATOM 759 CD2 HIS A 51 70.818 -9.827 1.158 1.00 0.00 C ATOM 760 CE1 HIS A 51 72.771 -10.327 0.365 1.00 0.00 C ATOM 761 NE2 HIS A 51 71.568 -9.888 -0.011 1.00 0.00 N ATOM 0 H HIS A 51 73.730 -9.937 3.864 1.00 0.00 H new ATOM 0 HA HIS A 51 71.381 -8.232 4.086 1.00 0.00 H new ATOM 0 HB2 HIS A 51 71.711 -11.279 4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 51 70.206 -10.413 3.846 1.00 0.00 H new ATOM 0 HD2 HIS A 51 69.788 -9.507 1.220 1.00 0.00 H new ATOM 0 HE1 HIS A 51 73.597 -10.486 -0.312 1.00 0.00 H new ATOM 0 HE2 HIS A 51 71.264 -9.648 -0.955 1.00 0.00 H new ATOM 769 N LYS A 52 72.592 -8.927 6.737 1.00 0.00 N ATOM 770 CA LYS A 52 72.458 -9.039 8.185 1.00 0.00 C ATOM 771 C LYS A 52 71.317 -8.163 8.694 1.00 0.00 C ATOM 772 O LYS A 52 70.490 -8.625 9.482 1.00 0.00 O ATOM 773 CB LYS A 52 73.763 -8.594 8.869 1.00 0.00 C ATOM 774 CG LYS A 52 74.913 -9.602 8.619 1.00 0.00 C ATOM 775 CD LYS A 52 75.029 -10.633 9.765 1.00 0.00 C ATOM 776 CE LYS A 52 75.975 -11.774 9.360 1.00 0.00 C ATOM 777 NZ LYS A 52 76.232 -12.631 10.548 1.00 0.00 N ATOM 0 H LYS A 52 73.485 -8.549 6.420 1.00 0.00 H new ATOM 0 HA LYS A 52 72.245 -10.081 8.423 1.00 0.00 H new ATOM 0 HB2 LYS A 52 74.053 -7.612 8.496 1.00 0.00 H new ATOM 0 HB3 LYS A 52 73.595 -8.491 9.941 1.00 0.00 H new ATOM 0 HG2 LYS A 52 74.742 -10.123 7.677 1.00 0.00 H new ATOM 0 HG3 LYS A 52 75.855 -9.062 8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 52 75.401 -10.145 10.666 1.00 0.00 H new ATOM 0 HD3 LYS A 52 74.044 -11.035 10.003 1.00 0.00 H new ATOM 0 HE2 LYS A 52 75.532 -12.364 8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 52 76.912 -11.369 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 76.872 -13.407 10.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 76.671 -12.061 11.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 75.333 -13.025 10.893 1.00 0.00 H new ATOM 791 N CYS A 53 71.284 -6.891 8.252 1.00 0.00 N ATOM 792 CA CYS A 53 70.235 -5.950 8.679 1.00 0.00 C ATOM 793 C CYS A 53 70.096 -4.827 7.658 1.00 0.00 C ATOM 794 O CYS A 53 69.483 -3.792 7.926 1.00 0.00 O ATOM 795 CB CYS A 53 70.579 -5.356 10.056 1.00 0.00 C ATOM 796 SG CYS A 53 69.066 -5.184 11.037 1.00 0.00 S ATOM 0 H CYS A 53 71.966 -6.496 7.605 1.00 0.00 H new ATOM 0 HA CYS A 53 69.291 -6.491 8.752 1.00 0.00 H new ATOM 0 HB2 CYS A 53 71.289 -6.000 10.574 1.00 0.00 H new ATOM 0 HB3 CYS A 53 71.059 -4.385 9.935 1.00 0.00 H new ATOM 0 HG CYS A 53 69.373 -5.098 12.297 1.00 0.00 H new ATOM 802 N SER A 54 70.666 -5.046 6.486 1.00 0.00 N ATOM 803 CA SER A 54 70.611 -4.046 5.419 1.00 0.00 C ATOM 804 C SER A 54 69.180 -3.726 5.008 1.00 0.00 C ATOM 805 O SER A 54 68.812 -2.560 4.868 1.00 0.00 O ATOM 806 CB SER A 54 71.368 -4.547 4.190 1.00 0.00 C ATOM 807 OG SER A 54 72.760 -4.298 4.354 1.00 0.00 O ATOM 0 H SER A 54 71.170 -5.899 6.244 1.00 0.00 H new ATOM 0 HA SER A 54 71.072 -3.139 5.810 1.00 0.00 H new ATOM 0 HB2 SER A 54 71.193 -5.614 4.052 1.00 0.00 H new ATOM 0 HB3 SER A 54 71.001 -4.045 3.295 1.00 0.00 H new ATOM 0 HG SER A 54 73.255 -5.140 4.270 1.00 0.00 H new ATOM 813 N ASP A 55 68.376 -4.758 4.796 1.00 0.00 N ATOM 814 CA ASP A 55 66.994 -4.559 4.377 1.00 0.00 C ATOM 815 C ASP A 55 66.165 -3.902 5.479 1.00 0.00 C ATOM 816 O ASP A 55 65.507 -2.889 5.252 1.00 0.00 O ATOM 817 CB ASP A 55 66.379 -5.907 4.017 1.00 0.00 C ATOM 818 CG ASP A 55 64.924 -5.732 3.598 1.00 0.00 C ATOM 819 OD1 ASP A 55 64.695 -5.304 2.483 1.00 0.00 O ATOM 820 OD2 ASP A 55 64.057 -6.057 4.397 1.00 0.00 O ATOM 0 H ASP A 55 68.652 -5.734 4.906 1.00 0.00 H new ATOM 0 HA ASP A 55 66.992 -3.897 3.511 1.00 0.00 H new ATOM 0 HB2 ASP A 55 66.945 -6.367 3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 55 66.440 -6.581 4.871 1.00 0.00 H new ATOM 825 N LEU A 56 66.187 -4.504 6.664 1.00 0.00 N ATOM 826 CA LEU A 56 65.419 -3.991 7.794 1.00 0.00 C ATOM 827 C LEU A 56 65.873 -2.575 8.152 1.00 0.00 C ATOM 828 O LEU A 56 65.123 -1.617 7.958 1.00 0.00 O ATOM 829 CB LEU A 56 65.583 -4.927 9.026 1.00 0.00 C ATOM 830 CG LEU A 56 65.092 -6.390 8.743 1.00 0.00 C ATOM 831 CD1 LEU A 56 65.426 -7.309 9.933 1.00 0.00 C ATOM 832 CD2 LEU A 56 63.568 -6.479 8.481 1.00 0.00 C ATOM 0 H LEU A 56 66.727 -5.345 6.867 1.00 0.00 H new ATOM 0 HA LEU A 56 64.367 -3.960 7.509 1.00 0.00 H new ATOM 0 HB2 LEU A 56 66.632 -4.951 9.322 1.00 0.00 H new ATOM 0 HB3 LEU A 56 65.024 -4.516 9.866 1.00 0.00 H new ATOM 0 HG LEU A 56 65.614 -6.710 7.841 1.00 0.00 H new ATOM 0 HD11 LEU A 56 65.079 -8.320 9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 56 66.504 -7.322 10.092 1.00 0.00 H new ATOM 0 HD13 LEU A 56 64.932 -6.937 10.830 1.00 0.00 H new ATOM 0 HD21 LEU A 56 63.291 -7.516 8.292 1.00 0.00 H new ATOM 0 HD22 LEU A 56 63.027 -6.112 9.353 1.00 0.00 H new ATOM 0 HD23 LEU A 56 63.312 -5.871 7.613 1.00 0.00 H new ATOM 844 N CYS A 57 67.104 -2.469 8.669 1.00 0.00 N ATOM 845 CA CYS A 57 67.695 -1.196 9.064 1.00 0.00 C ATOM 846 C CYS A 57 68.461 -0.611 7.886 1.00 0.00 C ATOM 847 O CYS A 57 69.444 -1.181 7.422 1.00 0.00 O ATOM 848 CB CYS A 57 68.600 -1.451 10.272 1.00 0.00 C ATOM 849 SG CYS A 57 69.573 0.029 10.696 1.00 0.00 S ATOM 0 H CYS A 57 67.716 -3.271 8.823 1.00 0.00 H new ATOM 0 HA CYS A 57 66.932 -0.471 9.347 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.993 -1.747 11.128 1.00 0.00 H new ATOM 0 HB3 CYS A 57 69.273 -2.281 10.056 1.00 0.00 H new ATOM 0 HG CYS A 57 70.810 -0.311 10.908 1.00 0.00 H new ATOM 854 N GLN A 58 67.967 0.506 7.380 1.00 0.00 N ATOM 855 CA GLN A 58 68.576 1.156 6.225 1.00 0.00 C ATOM 856 C GLN A 58 69.925 1.782 6.571 1.00 0.00 C ATOM 857 O GLN A 58 70.825 1.828 5.740 1.00 0.00 O ATOM 858 CB GLN A 58 67.644 2.241 5.652 1.00 0.00 C ATOM 859 CG GLN A 58 66.859 2.958 6.768 1.00 0.00 C ATOM 860 CD GLN A 58 66.327 4.289 6.247 1.00 0.00 C ATOM 861 OE1 GLN A 58 66.005 4.410 5.066 1.00 0.00 O ATOM 862 NE2 GLN A 58 66.212 5.298 7.064 1.00 0.00 N ATOM 0 H GLN A 58 67.145 0.984 7.749 1.00 0.00 H new ATOM 0 HA GLN A 58 68.737 0.381 5.476 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.232 2.969 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.946 1.788 4.948 1.00 0.00 H new ATOM 0 HG2 GLN A 58 66.033 2.332 7.105 1.00 0.00 H new ATOM 0 HG3 GLN A 58 67.504 3.126 7.630 1.00 0.00 H new ATOM 0 HE21 GLN A 58 66.480 5.195 8.043 1.00 0.00 H new ATOM 0 HE22 GLN A 58 65.854 6.191 6.725 1.00 0.00 H new ATOM 871 N TYR A 59 70.041 2.296 7.785 1.00 0.00 N ATOM 872 CA TYR A 59 71.262 2.965 8.226 1.00 0.00 C ATOM 873 C TYR A 59 72.396 1.980 8.475 1.00 0.00 C ATOM 874 O TYR A 59 73.568 2.335 8.351 1.00 0.00 O ATOM 875 CB TYR A 59 70.974 3.756 9.493 1.00 0.00 C ATOM 876 CG TYR A 59 71.131 5.253 9.201 1.00 0.00 C ATOM 877 CD1 TYR A 59 70.037 6.000 8.756 1.00 0.00 C ATOM 878 CD2 TYR A 59 72.374 5.869 9.379 1.00 0.00 C ATOM 879 CE1 TYR A 59 70.185 7.368 8.490 1.00 0.00 C ATOM 880 CE2 TYR A 59 72.523 7.238 9.111 1.00 0.00 C ATOM 881 CZ TYR A 59 71.425 7.986 8.667 1.00 0.00 C ATOM 882 OH TYR A 59 71.568 9.332 8.403 1.00 0.00 O ATOM 0 H TYR A 59 69.303 2.264 8.488 1.00 0.00 H new ATOM 0 HA TYR A 59 71.584 3.636 7.430 1.00 0.00 H new ATOM 0 HB2 TYR A 59 69.964 3.546 9.845 1.00 0.00 H new ATOM 0 HB3 TYR A 59 71.657 3.455 10.287 1.00 0.00 H new ATOM 0 HD1 TYR A 59 69.078 5.523 8.617 1.00 0.00 H new ATOM 0 HD2 TYR A 59 73.219 5.291 9.723 1.00 0.00 H new ATOM 0 HE1 TYR A 59 69.339 7.945 8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 59 73.483 7.714 9.247 1.00 0.00 H new ATOM 0 HH TYR A 59 72.493 9.603 8.579 1.00 0.00 H new ATOM 892 N CYS A 60 72.049 0.746 8.829 1.00 0.00 N ATOM 893 CA CYS A 60 73.050 -0.271 9.093 1.00 0.00 C ATOM 894 C CYS A 60 73.903 -0.528 7.853 1.00 0.00 C ATOM 895 O CYS A 60 75.022 -1.021 7.960 1.00 0.00 O ATOM 896 CB CYS A 60 72.375 -1.584 9.472 1.00 0.00 C ATOM 897 SG CYS A 60 72.247 -1.814 11.285 1.00 0.00 S ATOM 0 H CYS A 60 71.085 0.431 8.938 1.00 0.00 H new ATOM 0 HA CYS A 60 73.678 0.089 9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 60 71.377 -1.615 9.034 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.937 -2.414 9.043 1.00 0.00 H new ATOM 0 HG CYS A 60 72.295 -0.656 11.874 1.00 0.00 H new ATOM 902 N ARG A 61 73.342 -0.235 6.680 1.00 0.00 N ATOM 903 CA ARG A 61 74.029 -0.494 5.411 1.00 0.00 C ATOM 904 C ARG A 61 75.412 0.161 5.361 1.00 0.00 C ATOM 905 O ARG A 61 76.382 -0.469 4.938 1.00 0.00 O ATOM 906 CB ARG A 61 73.201 0.080 4.244 1.00 0.00 C ATOM 907 CG ARG A 61 71.868 -0.686 4.078 1.00 0.00 C ATOM 908 CD ARG A 61 70.985 -0.049 2.991 1.00 0.00 C ATOM 909 NE ARG A 61 69.757 -0.829 2.854 1.00 0.00 N ATOM 910 CZ ARG A 61 68.768 -0.450 2.049 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.884 0.644 1.347 1.00 0.00 N ATOM 912 NH2 ARG A 61 67.683 -1.172 1.962 1.00 0.00 N ATOM 0 H ARG A 61 72.416 0.181 6.580 1.00 0.00 H new ATOM 0 HA ARG A 61 74.142 -1.575 5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.998 1.136 4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.777 0.019 3.321 1.00 0.00 H new ATOM 0 HG2 ARG A 61 72.074 -1.725 3.819 1.00 0.00 H new ATOM 0 HG3 ARG A 61 71.331 -0.694 5.026 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.748 0.982 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 61 71.520 -0.020 2.042 1.00 0.00 H new ATOM 0 HE ARG A 61 69.655 -1.690 3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.732 1.207 1.416 1.00 0.00 H new ATOM 0 HH12 ARG A 61 68.127 0.936 0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 61 67.594 -2.027 2.511 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.925 -0.881 1.345 1.00 0.00 H new ATOM 926 N TYR A 62 75.482 1.423 5.787 1.00 0.00 N ATOM 927 CA TYR A 62 76.740 2.174 5.780 1.00 0.00 C ATOM 928 C TYR A 62 77.606 1.817 6.974 1.00 0.00 C ATOM 929 O TYR A 62 78.791 1.512 6.814 1.00 0.00 O ATOM 930 CB TYR A 62 76.454 3.677 5.816 1.00 0.00 C ATOM 931 CG TYR A 62 75.814 4.111 4.494 1.00 0.00 C ATOM 932 CD1 TYR A 62 76.626 4.433 3.402 1.00 0.00 C ATOM 933 CD2 TYR A 62 74.418 4.180 4.373 1.00 0.00 C ATOM 934 CE1 TYR A 62 76.049 4.826 2.189 1.00 0.00 C ATOM 935 CE2 TYR A 62 73.842 4.580 3.163 1.00 0.00 C ATOM 936 CZ TYR A 62 74.653 4.901 2.071 1.00 0.00 C ATOM 937 OH TYR A 62 74.082 5.288 0.878 1.00 0.00 O ATOM 0 H TYR A 62 74.682 1.948 6.142 1.00 0.00 H new ATOM 0 HA TYR A 62 77.273 1.911 4.866 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.789 3.911 6.647 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.379 4.229 5.982 1.00 0.00 H new ATOM 0 HD1 TYR A 62 77.701 4.378 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 62 73.789 3.925 5.213 1.00 0.00 H new ATOM 0 HE1 TYR A 62 76.677 5.071 1.345 1.00 0.00 H new ATOM 0 HE2 TYR A 62 72.768 4.641 3.072 1.00 0.00 H new ATOM 0 HH TYR A 62 74.663 5.020 0.135 1.00 0.00 H new ATOM 947 N GLN A 63 76.995 1.883 8.167 1.00 0.00 N ATOM 948 CA GLN A 63 77.678 1.586 9.434 1.00 0.00 C ATOM 949 C GLN A 63 76.744 0.800 10.330 1.00 0.00 C ATOM 950 O GLN A 63 75.733 1.323 10.765 1.00 0.00 O ATOM 951 CB GLN A 63 78.085 2.883 10.174 1.00 0.00 C ATOM 952 CG GLN A 63 79.203 3.641 9.433 1.00 0.00 C ATOM 953 CD GLN A 63 79.582 4.915 10.188 1.00 0.00 C ATOM 954 OE1 GLN A 63 79.069 5.189 11.273 1.00 0.00 O ATOM 955 NE2 GLN A 63 80.470 5.711 9.666 1.00 0.00 N ATOM 0 H GLN A 63 76.015 2.143 8.280 1.00 0.00 H new ATOM 0 HA GLN A 63 78.577 1.014 9.206 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.214 3.530 10.277 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.420 2.636 11.181 1.00 0.00 H new ATOM 0 HG2 GLN A 63 80.078 2.999 9.330 1.00 0.00 H new ATOM 0 HG3 GLN A 63 78.872 3.894 8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 63 80.894 5.482 8.767 1.00 0.00 H new ATOM 0 HE22 GLN A 63 80.742 6.563 10.156 1.00 0.00 H new ATOM 964 N LYS A 64 77.108 -0.455 10.585 1.00 0.00 N ATOM 965 CA LYS A 64 76.314 -1.356 11.432 1.00 0.00 C ATOM 966 C LYS A 64 76.016 -0.725 12.789 1.00 0.00 C ATOM 967 O LYS A 64 76.891 -0.099 13.388 1.00 0.00 O ATOM 968 CB LYS A 64 77.080 -2.675 11.674 1.00 0.00 C ATOM 969 CG LYS A 64 77.391 -3.467 10.366 1.00 0.00 C ATOM 970 CD LYS A 64 76.124 -4.022 9.656 1.00 0.00 C ATOM 971 CE LYS A 64 76.516 -5.149 8.688 1.00 0.00 C ATOM 972 NZ LYS A 64 75.393 -5.387 7.738 1.00 0.00 N ATOM 0 H LYS A 64 77.958 -0.879 10.214 1.00 0.00 H new ATOM 0 HA LYS A 64 75.377 -1.548 10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 64 78.017 -2.453 12.185 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.495 -3.308 12.341 1.00 0.00 H new ATOM 0 HG2 LYS A 64 77.927 -2.816 9.676 1.00 0.00 H new ATOM 0 HG3 LYS A 64 78.057 -4.297 10.604 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.417 -4.397 10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.622 -3.222 9.112 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.420 -4.879 8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 64 76.739 -6.060 9.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.360 -6.395 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 74.495 -5.113 8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 75.539 -4.819 6.879 1.00 0.00 H new ATOM 986 N ASP A 65 74.765 -0.925 13.242 1.00 0.00 N ATOM 987 CA ASP A 65 74.273 -0.415 14.531 1.00 0.00 C ATOM 988 C ASP A 65 73.788 -1.575 15.405 1.00 0.00 C ATOM 989 O ASP A 65 73.074 -1.362 16.366 1.00 0.00 O ATOM 990 CB ASP A 65 73.107 0.578 14.326 1.00 0.00 C ATOM 991 CG ASP A 65 73.193 1.253 12.936 1.00 0.00 C ATOM 992 OD1 ASP A 65 74.195 1.916 12.729 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.298 1.098 12.096 1.00 0.00 O ATOM 0 H ASP A 65 74.064 -1.449 12.719 1.00 0.00 H new ATOM 0 HA ASP A 65 75.098 0.102 15.022 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.156 0.053 14.421 1.00 0.00 H new ATOM 0 HB3 ASP A 65 73.131 1.339 15.106 1.00 0.00 H new ATOM 998 N LEU A 66 74.173 -2.810 15.082 1.00 0.00 N ATOM 999 CA LEU A 66 73.731 -3.988 15.865 1.00 0.00 C ATOM 1000 C LEU A 66 74.152 -3.922 17.355 1.00 0.00 C ATOM 1001 O LEU A 66 73.819 -4.819 18.132 1.00 0.00 O ATOM 1002 CB LEU A 66 74.296 -5.294 15.240 1.00 0.00 C ATOM 1003 CG LEU A 66 73.655 -5.596 13.846 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.649 -6.341 12.944 1.00 0.00 C ATOM 1005 CD2 LEU A 66 72.409 -6.498 13.984 1.00 0.00 C ATOM 0 H LEU A 66 74.783 -3.030 14.295 1.00 0.00 H new ATOM 0 HA LEU A 66 72.642 -3.985 15.829 1.00 0.00 H new ATOM 0 HB2 LEU A 66 75.377 -5.207 15.132 1.00 0.00 H new ATOM 0 HB3 LEU A 66 74.110 -6.130 15.914 1.00 0.00 H new ATOM 0 HG LEU A 66 73.380 -4.634 13.414 1.00 0.00 H new ATOM 0 HD11 LEU A 66 74.184 -6.542 11.979 1.00 0.00 H new ATOM 0 HD12 LEU A 66 75.538 -5.728 12.798 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.931 -7.283 13.414 1.00 0.00 H new ATOM 0 HD21 LEU A 66 71.987 -6.689 12.997 1.00 0.00 H new ATOM 0 HD22 LEU A 66 72.693 -7.443 14.446 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.666 -5.999 14.606 1.00 0.00 H new ATOM 1017 N ALA A 67 74.863 -2.869 17.757 1.00 0.00 N ATOM 1018 CA ALA A 67 75.294 -2.721 19.137 1.00 0.00 C ATOM 1019 C ALA A 67 74.095 -2.627 20.072 1.00 0.00 C ATOM 1020 O ALA A 67 74.076 -3.256 21.131 1.00 0.00 O ATOM 1021 CB ALA A 67 76.144 -1.457 19.272 1.00 0.00 C ATOM 0 H ALA A 67 75.150 -2.108 17.142 1.00 0.00 H new ATOM 0 HA ALA A 67 75.882 -3.597 19.413 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.468 -1.345 20.307 1.00 0.00 H new ATOM 0 HB2 ALA A 67 77.018 -1.535 18.625 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.553 -0.588 18.981 1.00 0.00 H new ATOM 1027 N ILE A 68 73.104 -1.818 19.684 1.00 0.00 N ATOM 1028 CA ILE A 68 71.912 -1.637 20.514 1.00 0.00 C ATOM 1029 C ILE A 68 71.196 -2.976 20.765 1.00 0.00 C ATOM 1030 O ILE A 68 71.239 -3.490 21.885 1.00 0.00 O ATOM 1031 CB ILE A 68 70.932 -0.585 19.905 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.924 -0.644 18.361 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.353 0.842 20.310 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.553 -0.260 17.799 1.00 0.00 C ATOM 0 H ILE A 68 73.103 -1.286 18.814 1.00 0.00 H new ATOM 0 HA ILE A 68 72.249 -1.250 21.475 1.00 0.00 H new ATOM 0 HB ILE A 68 69.940 -0.822 20.289 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.684 0.030 17.965 1.00 0.00 H new ATOM 0 HG13 ILE A 68 71.186 -1.649 18.032 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.659 1.563 19.877 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.338 0.931 21.396 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.360 1.042 19.943 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.579 -0.311 16.710 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.799 -0.950 18.177 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.304 0.755 18.109 1.00 0.00 H new ATOM 1046 N HIS A 69 70.558 -3.547 19.740 1.00 0.00 N ATOM 1047 CA HIS A 69 69.868 -4.826 19.894 1.00 0.00 C ATOM 1048 C HIS A 69 70.877 -5.967 20.002 1.00 0.00 C ATOM 1049 O HIS A 69 71.709 -6.152 19.115 1.00 0.00 O ATOM 1050 CB HIS A 69 68.953 -5.075 18.693 1.00 0.00 C ATOM 1051 CG HIS A 69 68.488 -6.506 18.709 1.00 0.00 C ATOM 1052 ND1 HIS A 69 67.552 -6.968 19.622 1.00 0.00 N ATOM 1053 CD2 HIS A 69 68.819 -7.588 17.928 1.00 0.00 C ATOM 1054 CE1 HIS A 69 67.357 -8.276 19.373 1.00 0.00 C ATOM 1055 NE2 HIS A 69 68.103 -8.704 18.352 1.00 0.00 N ATOM 0 H HIS A 69 70.506 -3.147 18.803 1.00 0.00 H new ATOM 0 HA HIS A 69 69.273 -4.787 20.806 1.00 0.00 H new ATOM 0 HB2 HIS A 69 68.096 -4.402 18.728 1.00 0.00 H new ATOM 0 HB3 HIS A 69 69.486 -4.864 17.766 1.00 0.00 H new ATOM 0 HD2 HIS A 69 69.526 -7.574 17.111 1.00 0.00 H new ATOM 0 HE1 HIS A 69 66.679 -8.904 19.932 1.00 0.00 H new ATOM 0 HE2 HIS A 69 68.140 -9.647 17.965 1.00 0.00 H new ATOM 1063 N HIS A 70 70.791 -6.731 21.089 1.00 0.00 N ATOM 1064 CA HIS A 70 71.701 -7.854 21.300 1.00 0.00 C ATOM 1065 C HIS A 70 71.359 -8.995 20.347 1.00 0.00 C ATOM 1066 O HIS A 70 70.186 -9.272 20.097 1.00 0.00 O ATOM 1067 CB HIS A 70 71.602 -8.354 22.744 1.00 0.00 C ATOM 1068 CG HIS A 70 72.062 -7.272 23.683 1.00 0.00 C ATOM 1069 ND1 HIS A 70 73.402 -6.966 23.858 1.00 0.00 N ATOM 1070 CD2 HIS A 70 71.371 -6.410 24.499 1.00 0.00 C ATOM 1071 CE1 HIS A 70 73.473 -5.957 24.746 1.00 0.00 C ATOM 1072 NE2 HIS A 70 72.261 -5.584 25.168 1.00 0.00 N ATOM 0 H HIS A 70 70.106 -6.594 21.832 1.00 0.00 H new ATOM 0 HA HIS A 70 72.718 -7.513 21.106 1.00 0.00 H new ATOM 0 HB2 HIS A 70 70.574 -8.636 22.973 1.00 0.00 H new ATOM 0 HB3 HIS A 70 72.214 -9.247 22.874 1.00 0.00 H new ATOM 0 HD2 HIS A 70 70.296 -6.380 24.604 1.00 0.00 H new ATOM 0 HE1 HIS A 70 74.396 -5.504 25.077 1.00 0.00 H new ATOM 0 HE2 HIS A 70 72.038 -4.849 25.839 1.00 0.00 H new