USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= -0.0464 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.17) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -24:sc= 0.0798 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.997 K(o=-1,f=-2.4) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -165:sc= -0.853 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.448 -7.320 3.809 1.00 0.00 N ATOM 219 CA TYR A 17 1.097 -6.077 3.132 1.00 0.00 C ATOM 220 C TYR A 17 -0.283 -6.177 2.490 1.00 0.00 C ATOM 221 O TYR A 17 -0.713 -7.254 2.078 1.00 0.00 O ATOM 222 CB TYR A 17 2.143 -5.737 2.068 1.00 0.00 C ATOM 223 CG TYR A 17 3.565 -5.996 2.512 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.088 -7.283 2.519 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.384 -4.953 2.926 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.386 -7.524 2.924 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.685 -5.184 3.332 1.00 0.00 C ATOM 228 CZ TYR A 17 6.181 -6.472 3.330 1.00 0.00 C ATOM 229 OH TYR A 17 7.475 -6.708 3.734 1.00 0.00 O ATOM 0 HA TYR A 17 1.075 -5.282 3.877 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.939 -6.321 1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.042 -4.687 1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.469 -8.109 2.202 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.998 -3.944 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.777 -8.531 2.923 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.309 -4.362 3.649 1.00 0.00 H new ATOM 0 HH TYR A 17 7.898 -5.861 3.987 1.00 0.00 H new ATOM 239 N GLY A 18 -0.974 -5.043 2.407 1.00 0.00 N ATOM 240 CA GLY A 18 -2.299 -5.024 1.815 1.00 0.00 C ATOM 241 C GLY A 18 -2.260 -4.800 0.316 1.00 0.00 C ATOM 242 O GLY A 18 -1.186 -4.668 -0.270 1.00 0.00 O ATOM 0 H GLY A 18 -0.640 -4.138 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.801 -5.968 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.891 -4.237 2.282 1.00 0.00 H new ATOM 246 N GLU A 19 -3.434 -4.759 -0.305 1.00 0.00 N ATOM 247 CA GLU A 19 -3.529 -4.552 -1.746 1.00 0.00 C ATOM 248 C GLU A 19 -4.419 -3.354 -2.066 1.00 0.00 C ATOM 249 O GLU A 19 -5.475 -3.173 -1.463 1.00 0.00 O ATOM 250 CB GLU A 19 -4.079 -5.806 -2.429 1.00 0.00 C ATOM 251 CG GLU A 19 -3.989 -5.763 -3.945 1.00 0.00 C ATOM 252 CD GLU A 19 -4.254 -7.112 -4.583 1.00 0.00 C ATOM 253 OE1 GLU A 19 -5.026 -7.902 -4.000 1.00 0.00 O ATOM 254 OE2 GLU A 19 -3.692 -7.379 -5.666 1.00 0.00 O ATOM 0 H GLU A 19 -4.332 -4.866 0.166 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.527 -4.350 -2.125 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.533 -6.676 -2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.121 -5.940 -2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.707 -5.037 -4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.998 -5.416 -4.237 1.00 0.00 H new ATOM 261 N ALA A 20 -3.981 -2.538 -3.020 1.00 0.00 N ATOM 262 CA ALA A 20 -4.736 -1.359 -3.422 1.00 0.00 C ATOM 263 C ALA A 20 -4.534 -1.056 -4.902 1.00 0.00 C ATOM 264 O ALA A 20 -3.643 -1.612 -5.544 1.00 0.00 O ATOM 265 CB ALA A 20 -4.335 -0.160 -2.576 1.00 0.00 C ATOM 0 H ALA A 20 -3.107 -2.673 -3.528 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.794 -1.564 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.908 0.713 -2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.538 -0.371 -1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.271 0.038 -2.707 1.00 0.00 H new ATOM 271 N VAL A 21 -5.366 -0.169 -5.440 1.00 0.00 N ATOM 272 CA VAL A 21 -5.278 0.209 -6.845 1.00 0.00 C ATOM 273 C VAL A 21 -5.603 1.686 -7.039 1.00 0.00 C ATOM 274 O VAL A 21 -6.575 2.197 -6.483 1.00 0.00 O ATOM 275 CB VAL A 21 -6.231 -0.633 -7.714 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.396 -0.004 -9.090 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.724 -2.063 -7.830 1.00 0.00 C ATOM 0 H VAL A 21 -6.109 0.301 -4.923 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.251 0.022 -7.159 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.208 -0.656 -7.232 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.073 -0.613 -9.690 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.808 1.000 -8.984 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.426 0.052 -9.583 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.410 -2.643 -8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.735 -2.062 -8.288 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.663 -2.509 -6.837 1.00 0.00 H new ATOM 287 N ALA A 22 -4.781 2.368 -7.830 1.00 0.00 N ATOM 288 CA ALA A 22 -4.982 3.787 -8.099 1.00 0.00 C ATOM 289 C ALA A 22 -6.169 4.005 -9.032 1.00 0.00 C ATOM 290 O ALA A 22 -6.171 3.535 -10.169 1.00 0.00 O ATOM 291 CB ALA A 22 -3.721 4.395 -8.695 1.00 0.00 C ATOM 0 H ALA A 22 -3.970 1.961 -8.296 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.200 4.284 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.885 5.455 -8.891 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.895 4.280 -7.994 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.478 3.887 -9.628 1.00 0.00 H new ATOM 297 N GLN A 23 -7.176 4.722 -8.542 1.00 0.00 N ATOM 298 CA GLN A 23 -8.370 5.001 -9.332 1.00 0.00 C ATOM 299 C GLN A 23 -8.269 6.366 -10.005 1.00 0.00 C ATOM 300 O GLN A 23 -8.654 6.529 -11.163 1.00 0.00 O ATOM 301 CB GLN A 23 -9.617 4.944 -8.449 1.00 0.00 C ATOM 302 CG GLN A 23 -9.978 3.538 -7.996 1.00 0.00 C ATOM 303 CD GLN A 23 -10.309 2.620 -9.155 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.168 2.927 -9.981 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.627 1.483 -9.223 1.00 0.00 N ATOM 0 H GLN A 23 -7.189 5.120 -7.603 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.449 4.239 -10.107 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.459 5.570 -7.571 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.459 5.368 -8.996 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.146 3.118 -7.430 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.832 3.586 -7.320 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.923 1.268 -8.517 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.807 0.825 -9.981 1.00 0.00 H new ATOM 314 N TYR A 24 -7.751 7.344 -9.271 1.00 0.00 N ATOM 315 CA TYR A 24 -7.603 8.697 -9.796 1.00 0.00 C ATOM 316 C TYR A 24 -6.182 9.210 -9.586 1.00 0.00 C ATOM 317 O TYR A 24 -5.561 8.954 -8.554 1.00 0.00 O ATOM 318 CB TYR A 24 -8.603 9.639 -9.123 1.00 0.00 C ATOM 319 CG TYR A 24 -10.005 9.079 -9.044 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.350 8.153 -8.068 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.984 9.476 -9.947 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.630 7.638 -7.993 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.267 8.968 -9.878 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.584 8.048 -8.900 1.00 0.00 C ATOM 325 OH TYR A 24 -13.861 7.539 -8.827 1.00 0.00 O ATOM 0 H TYR A 24 -7.427 7.226 -8.311 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.805 8.669 -10.867 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.254 9.866 -8.115 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.628 10.581 -9.671 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.605 7.830 -7.356 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.738 10.194 -10.716 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.882 6.918 -7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.017 9.289 -10.585 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.411 7.931 -9.537 1.00 0.00 H new ATOM 335 N THR A 25 -5.671 9.939 -10.573 1.00 0.00 N ATOM 336 CA THR A 25 -4.324 10.489 -10.499 1.00 0.00 C ATOM 337 C THR A 25 -4.215 11.531 -9.391 1.00 0.00 C ATOM 338 O THR A 25 -5.074 12.403 -9.259 1.00 0.00 O ATOM 339 CB THR A 25 -3.905 11.132 -11.835 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.129 10.216 -12.911 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.439 11.537 -11.805 1.00 0.00 C ATOM 0 H THR A 25 -6.171 10.162 -11.434 1.00 0.00 H new ATOM 0 HA THR A 25 -3.655 9.657 -10.279 1.00 0.00 H new ATOM 0 HB THR A 25 -4.510 12.026 -11.987 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.862 10.633 -13.757 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.167 11.988 -12.759 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.277 12.257 -11.003 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.822 10.656 -11.631 1.00 0.00 H new ATOM 349 N PHE A 26 -3.154 11.435 -8.597 1.00 0.00 N ATOM 350 CA PHE A 26 -2.934 12.370 -7.499 1.00 0.00 C ATOM 351 C PHE A 26 -1.788 13.324 -7.819 1.00 0.00 C ATOM 352 O PHE A 26 -0.911 13.012 -8.626 1.00 0.00 O ATOM 353 CB PHE A 26 -2.634 11.609 -6.206 1.00 0.00 C ATOM 354 CG PHE A 26 -2.510 12.498 -5.002 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.587 13.257 -4.572 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.318 12.575 -4.300 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.476 14.077 -3.464 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.202 13.392 -3.192 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.282 14.144 -2.773 1.00 0.00 C ATOM 0 H PHE A 26 -2.433 10.720 -8.693 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.844 12.955 -7.365 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.426 10.881 -6.030 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.708 11.048 -6.331 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.523 13.207 -5.108 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.470 11.990 -4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.322 14.664 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.267 13.443 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.193 14.783 -1.907 1.00 0.00 H new ATOM 369 N LYS A 27 -1.801 14.489 -7.181 1.00 0.00 N ATOM 370 CA LYS A 27 -0.763 15.491 -7.396 1.00 0.00 C ATOM 371 C LYS A 27 -0.256 16.042 -6.067 1.00 0.00 C ATOM 372 O LYS A 27 -1.028 16.567 -5.266 1.00 0.00 O ATOM 373 CB LYS A 27 -1.299 16.633 -8.263 1.00 0.00 C ATOM 374 CG LYS A 27 -0.301 17.759 -8.470 1.00 0.00 C ATOM 375 CD LYS A 27 -0.934 18.940 -9.187 1.00 0.00 C ATOM 376 CE LYS A 27 -1.701 19.831 -8.222 1.00 0.00 C ATOM 377 NZ LYS A 27 -1.943 21.186 -8.792 1.00 0.00 N ATOM 0 H LYS A 27 -2.519 14.763 -6.510 1.00 0.00 H new ATOM 0 HA LYS A 27 0.069 15.012 -7.912 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.591 16.234 -9.235 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.200 17.037 -7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.088 18.084 -7.505 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.547 17.393 -9.048 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.159 19.523 -9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.608 18.577 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.655 19.364 -7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.142 19.923 -7.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.468 21.763 -8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.032 21.642 -9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.498 21.100 -9.667 1.00 0.00 H new ATOM 391 N GLY A 28 1.049 15.921 -5.840 1.00 0.00 N ATOM 392 CA GLY A 28 1.636 16.413 -4.608 1.00 0.00 C ATOM 393 C GLY A 28 3.018 16.999 -4.818 1.00 0.00 C ATOM 394 O GLY A 28 3.741 16.591 -5.727 1.00 0.00 O ATOM 0 H GLY A 28 1.709 15.491 -6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.984 17.173 -4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.696 15.598 -3.887 1.00 0.00 H new ATOM 398 N ASP A 29 3.386 17.959 -3.976 1.00 0.00 N ATOM 399 CA ASP A 29 4.691 18.603 -4.075 1.00 0.00 C ATOM 400 C ASP A 29 5.509 18.370 -2.809 1.00 0.00 C ATOM 401 O ASP A 29 6.720 18.596 -2.788 1.00 0.00 O ATOM 402 CB ASP A 29 4.526 20.104 -4.321 1.00 0.00 C ATOM 403 CG ASP A 29 5.724 20.710 -5.025 1.00 0.00 C ATOM 404 OD1 ASP A 29 6.443 19.964 -5.723 1.00 0.00 O ATOM 405 OD2 ASP A 29 5.942 21.931 -4.879 1.00 0.00 O ATOM 0 H ASP A 29 2.800 18.308 -3.218 1.00 0.00 H new ATOM 0 HA ASP A 29 5.224 18.161 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP A 29 3.631 20.275 -4.920 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.373 20.611 -3.368 1.00 0.00 H new ATOM 410 N LEU A 30 4.840 17.916 -1.754 1.00 0.00 N ATOM 411 CA LEU A 30 5.505 17.652 -0.482 1.00 0.00 C ATOM 412 C LEU A 30 6.205 16.297 -0.504 1.00 0.00 C ATOM 413 O LEU A 30 6.106 15.553 -1.479 1.00 0.00 O ATOM 414 CB LEU A 30 4.493 17.698 0.664 1.00 0.00 C ATOM 415 CG LEU A 30 4.060 19.091 1.122 1.00 0.00 C ATOM 416 CD1 LEU A 30 2.968 18.991 2.177 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.252 19.870 1.658 1.00 0.00 C ATOM 0 H LEU A 30 3.838 17.723 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 30 6.257 18.426 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.604 17.145 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.918 17.172 1.519 1.00 0.00 H new ATOM 0 HG LEU A 30 3.658 19.627 0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.673 19.992 2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.105 18.472 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.343 18.437 3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.926 20.859 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.684 19.337 2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.002 19.973 0.874 1.00 0.00 H new ATOM 429 N GLU A 31 6.909 15.983 0.578 1.00 0.00 N ATOM 430 CA GLU A 31 7.624 14.716 0.683 1.00 0.00 C ATOM 431 C GLU A 31 6.660 13.571 0.980 1.00 0.00 C ATOM 432 O GLU A 31 6.616 12.579 0.252 1.00 0.00 O ATOM 433 CB GLU A 31 8.691 14.797 1.778 1.00 0.00 C ATOM 434 CG GLU A 31 9.616 13.592 1.814 1.00 0.00 C ATOM 435 CD GLU A 31 10.934 13.890 2.503 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.964 13.887 3.752 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.934 14.125 1.794 1.00 0.00 O ATOM 0 H GLU A 31 7.000 16.588 1.394 1.00 0.00 H new ATOM 0 HA GLU A 31 8.109 14.521 -0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.286 15.698 1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.200 14.897 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.118 12.771 2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.810 13.257 0.795 1.00 0.00 H new ATOM 444 N VAL A 32 5.891 13.716 2.054 1.00 0.00 N ATOM 445 CA VAL A 32 4.927 12.695 2.447 1.00 0.00 C ATOM 446 C VAL A 32 3.929 12.421 1.327 1.00 0.00 C ATOM 447 O VAL A 32 3.552 11.275 1.086 1.00 0.00 O ATOM 448 CB VAL A 32 4.159 13.107 3.716 1.00 0.00 C ATOM 449 CG1 VAL A 32 4.997 12.843 4.957 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.750 14.571 3.639 1.00 0.00 C ATOM 0 H VAL A 32 5.917 14.530 2.668 1.00 0.00 H new ATOM 0 HA VAL A 32 5.494 11.787 2.654 1.00 0.00 H new ATOM 0 HB VAL A 32 3.254 12.504 3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.438 13.141 5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.234 11.781 5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.921 13.418 4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.208 14.845 4.544 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.640 15.193 3.546 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.108 14.724 2.771 1.00 0.00 H new ATOM 460 N GLU A 33 3.505 13.482 0.647 1.00 0.00 N ATOM 461 CA GLU A 33 2.550 13.355 -0.446 1.00 0.00 C ATOM 462 C GLU A 33 3.139 12.538 -1.593 1.00 0.00 C ATOM 463 O GLU A 33 4.055 12.987 -2.283 1.00 0.00 O ATOM 464 CB GLU A 33 2.134 14.739 -0.953 1.00 0.00 C ATOM 465 CG GLU A 33 1.301 15.527 0.045 1.00 0.00 C ATOM 466 CD GLU A 33 1.677 15.227 1.484 1.00 0.00 C ATOM 467 OE1 GLU A 33 1.455 14.082 1.928 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.191 16.139 2.164 1.00 0.00 O ATOM 0 H GLU A 33 3.808 14.438 0.834 1.00 0.00 H new ATOM 0 HA GLU A 33 1.671 12.835 -0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.029 15.311 -1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.566 14.623 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.426 16.593 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.246 15.298 -0.106 1.00 0.00 H new ATOM 475 N LEU A 34 2.609 11.336 -1.787 1.00 0.00 N ATOM 476 CA LEU A 34 3.083 10.455 -2.849 1.00 0.00 C ATOM 477 C LEU A 34 2.038 10.321 -3.952 1.00 0.00 C ATOM 478 O LEU A 34 0.935 9.825 -3.721 1.00 0.00 O ATOM 479 CB LEU A 34 3.419 9.075 -2.281 1.00 0.00 C ATOM 480 CG LEU A 34 3.558 7.944 -3.301 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.967 7.911 -3.874 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.208 6.606 -2.665 1.00 0.00 C ATOM 0 H LEU A 34 1.852 10.949 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 34 3.983 10.895 -3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.353 9.151 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.643 8.800 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 34 2.860 8.130 -4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.047 7.100 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.182 8.859 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.684 7.750 -3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.312 5.813 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.881 6.413 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.180 6.632 -2.304 1.00 0.00 H new ATOM 494 N SER A 35 2.393 10.765 -5.153 1.00 0.00 N ATOM 495 CA SER A 35 1.486 10.697 -6.293 1.00 0.00 C ATOM 496 C SER A 35 1.636 9.368 -7.028 1.00 0.00 C ATOM 497 O SER A 35 2.544 8.586 -6.743 1.00 0.00 O ATOM 498 CB SER A 35 1.752 11.857 -7.254 1.00 0.00 C ATOM 499 OG SER A 35 1.275 13.080 -6.722 1.00 0.00 O ATOM 0 H SER A 35 3.303 11.176 -5.362 1.00 0.00 H new ATOM 0 HA SER A 35 0.465 10.772 -5.918 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.822 11.934 -7.448 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.268 11.659 -8.210 1.00 0.00 H new ATOM 0 HG SER A 35 0.569 12.899 -6.067 1.00 0.00 H new ATOM 505 N PHE A 36 0.738 9.119 -7.976 1.00 0.00 N ATOM 506 CA PHE A 36 0.768 7.885 -8.752 1.00 0.00 C ATOM 507 C PHE A 36 -0.099 8.006 -10.002 1.00 0.00 C ATOM 508 O PHE A 36 -0.957 8.884 -10.091 1.00 0.00 O ATOM 509 CB PHE A 36 0.291 6.708 -7.898 1.00 0.00 C ATOM 510 CG PHE A 36 -0.821 7.066 -6.954 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.119 7.211 -7.414 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.567 7.259 -5.605 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.145 7.539 -6.547 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.587 7.587 -4.734 1.00 0.00 C ATOM 515 CZ PHE A 36 -2.878 7.728 -5.205 1.00 0.00 C ATOM 0 H PHE A 36 -0.019 9.755 -8.225 1.00 0.00 H new ATOM 0 HA PHE A 36 1.798 7.706 -9.062 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.044 5.905 -8.555 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.133 6.320 -7.325 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.333 7.066 -8.463 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.440 7.152 -5.231 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.153 7.647 -6.918 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.376 7.733 -3.685 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.677 7.985 -4.525 1.00 0.00 H new ATOM 525 N ARG A 37 0.133 7.121 -10.964 1.00 0.00 N ATOM 526 CA ARG A 37 -0.625 7.128 -12.209 1.00 0.00 C ATOM 527 C ARG A 37 -1.727 6.074 -12.182 1.00 0.00 C ATOM 528 O ARG A 37 -1.461 4.885 -12.002 1.00 0.00 O ATOM 529 CB ARG A 37 0.303 6.880 -13.400 1.00 0.00 C ATOM 530 CG ARG A 37 1.187 8.069 -13.740 1.00 0.00 C ATOM 531 CD ARG A 37 1.564 8.078 -15.214 1.00 0.00 C ATOM 532 NE ARG A 37 2.627 7.122 -15.512 1.00 0.00 N ATOM 533 CZ ARG A 37 3.906 7.329 -15.223 1.00 0.00 C ATOM 534 NH1 ARG A 37 4.281 8.455 -14.629 1.00 0.00 N ATOM 535 NH2 ARG A 37 4.814 6.410 -15.526 1.00 0.00 N ATOM 0 H ARG A 37 0.841 6.389 -10.906 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.087 8.109 -12.316 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.935 6.018 -13.185 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.299 6.624 -14.272 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.667 8.994 -13.490 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.091 8.038 -13.132 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.685 7.842 -15.814 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.886 9.079 -15.500 1.00 0.00 H new ATOM 0 HE ARG A 37 2.372 6.246 -15.968 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.586 9.163 -14.394 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.264 8.612 -14.408 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.530 5.543 -15.982 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.796 6.571 -15.303 1.00 0.00 H new ATOM 549 N LYS A 38 -2.968 6.517 -12.361 1.00 0.00 N ATOM 550 CA LYS A 38 -4.111 5.611 -12.358 1.00 0.00 C ATOM 551 C LYS A 38 -3.741 4.264 -12.970 1.00 0.00 C ATOM 552 O LYS A 38 -3.242 4.198 -14.093 1.00 0.00 O ATOM 553 CB LYS A 38 -5.279 6.231 -13.129 1.00 0.00 C ATOM 554 CG LYS A 38 -6.513 5.347 -13.177 1.00 0.00 C ATOM 555 CD LYS A 38 -7.663 6.032 -13.895 1.00 0.00 C ATOM 556 CE LYS A 38 -8.951 5.232 -13.776 1.00 0.00 C ATOM 557 NZ LYS A 38 -8.977 4.079 -14.717 1.00 0.00 N ATOM 0 H LYS A 38 -3.207 7.497 -12.510 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.411 5.448 -11.323 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.542 7.184 -12.669 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.957 6.447 -14.148 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.272 4.412 -13.683 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.818 5.091 -12.162 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.812 7.028 -13.478 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.410 6.162 -14.947 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.060 4.869 -12.754 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.802 5.883 -13.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.871 3.559 -14.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.899 4.427 -15.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.179 3.444 -14.510 1.00 0.00 H new ATOM 571 N GLY A 39 -3.990 3.192 -12.225 1.00 0.00 N ATOM 572 CA GLY A 39 -3.678 1.861 -12.712 1.00 0.00 C ATOM 573 C GLY A 39 -2.492 1.245 -11.995 1.00 0.00 C ATOM 574 O GLY A 39 -2.436 0.030 -11.810 1.00 0.00 O ATOM 0 H GLY A 39 -4.402 3.221 -11.293 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.549 1.218 -12.586 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.468 1.908 -13.781 1.00 0.00 H new ATOM 578 N GLU A 40 -1.543 2.085 -11.595 1.00 0.00 N ATOM 579 CA GLU A 40 -0.353 1.614 -10.897 1.00 0.00 C ATOM 580 C GLU A 40 -0.731 0.793 -9.667 1.00 0.00 C ATOM 581 O GLU A 40 -1.788 1.000 -9.071 1.00 0.00 O ATOM 582 CB GLU A 40 0.526 2.797 -10.484 1.00 0.00 C ATOM 583 CG GLU A 40 1.282 3.426 -11.642 1.00 0.00 C ATOM 584 CD GLU A 40 2.359 2.515 -12.199 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.301 2.182 -11.450 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.259 2.136 -13.384 1.00 0.00 O ATOM 0 H GLU A 40 -1.575 3.094 -11.742 1.00 0.00 H new ATOM 0 HA GLU A 40 0.207 0.975 -11.580 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.099 3.556 -10.014 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.241 2.463 -9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.579 3.679 -12.436 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.737 4.359 -11.310 1.00 0.00 H new ATOM 593 N HIS A 41 0.140 -0.138 -9.293 1.00 0.00 N ATOM 594 CA HIS A 41 -0.103 -0.990 -8.134 1.00 0.00 C ATOM 595 C HIS A 41 0.745 -0.544 -6.945 1.00 0.00 C ATOM 596 O HIS A 41 1.968 -0.676 -6.958 1.00 0.00 O ATOM 597 CB HIS A 41 0.204 -2.449 -8.474 1.00 0.00 C ATOM 598 CG HIS A 41 -0.974 -3.197 -9.017 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.342 -4.449 -8.571 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.870 -2.863 -9.975 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.413 -4.852 -9.232 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.753 -3.908 -10.090 1.00 0.00 N ATOM 0 H HIS A 41 1.020 -0.322 -9.775 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.155 -0.901 -7.862 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.013 -2.481 -9.204 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.564 -2.955 -7.578 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.887 -1.945 -10.543 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.923 -5.794 -9.094 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.543 -3.948 -10.734 1.00 0.00 H new ATOM 611 N ILE A 42 0.084 -0.015 -5.921 1.00 0.00 N ATOM 612 CA ILE A 42 0.776 0.451 -4.725 1.00 0.00 C ATOM 613 C ILE A 42 0.614 -0.539 -3.576 1.00 0.00 C ATOM 614 O ILE A 42 -0.500 -0.959 -3.258 1.00 0.00 O ATOM 615 CB ILE A 42 0.261 1.831 -4.277 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.257 2.806 -5.456 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.113 2.371 -3.139 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.803 3.879 -5.350 1.00 0.00 C ATOM 0 H ILE A 42 -0.929 0.102 -5.895 1.00 0.00 H new ATOM 0 HA ILE A 42 1.832 0.534 -4.983 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.762 1.721 -3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.236 3.280 -5.528 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.105 2.246 -6.379 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.736 3.347 -2.834 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.069 1.684 -2.294 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.146 2.469 -3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.747 4.533 -6.220 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.788 3.414 -5.309 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.639 4.464 -4.445 1.00 0.00 H new ATOM 630 N CYS A 43 1.730 -0.904 -2.955 1.00 0.00 N ATOM 631 CA CYS A 43 1.711 -1.843 -1.839 1.00 0.00 C ATOM 632 C CYS A 43 1.411 -1.124 -0.528 1.00 0.00 C ATOM 633 O CYS A 43 2.086 -0.158 -0.169 1.00 0.00 O ATOM 634 CB CYS A 43 3.050 -2.576 -1.740 1.00 0.00 C ATOM 635 SG CYS A 43 2.929 -4.247 -1.060 1.00 0.00 S ATOM 0 H CYS A 43 2.659 -0.564 -3.205 1.00 0.00 H new ATOM 0 HA CYS A 43 0.920 -2.570 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.496 -2.631 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.727 -1.991 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 43 4.112 -4.785 -1.018 1.00 0.00 H new ATOM 641 N LEU A 44 0.395 -1.599 0.183 1.00 0.00 N ATOM 642 CA LEU A 44 0.004 -1.001 1.454 1.00 0.00 C ATOM 643 C LEU A 44 0.880 -1.516 2.591 1.00 0.00 C ATOM 644 O LEU A 44 0.576 -2.537 3.209 1.00 0.00 O ATOM 645 CB LEU A 44 -1.466 -1.301 1.752 1.00 0.00 C ATOM 646 CG LEU A 44 -2.458 -0.973 0.636 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.861 -1.416 1.020 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.434 0.516 0.321 1.00 0.00 C ATOM 0 H LEU A 44 -0.174 -2.397 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 44 0.139 0.078 1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.558 -2.360 1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.756 -0.745 2.643 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.160 -1.518 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.553 -1.174 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.868 -2.492 1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.169 -0.900 1.929 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.146 0.731 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.706 1.081 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.433 0.804 -0.000 1.00 0.00 H new ATOM 660 N ILE A 45 1.969 -0.802 2.862 1.00 0.00 N ATOM 661 CA ILE A 45 2.887 -1.186 3.927 1.00 0.00 C ATOM 662 C ILE A 45 2.224 -1.066 5.295 1.00 0.00 C ATOM 663 O ILE A 45 2.099 -2.050 6.025 1.00 0.00 O ATOM 664 CB ILE A 45 4.161 -0.323 3.909 1.00 0.00 C ATOM 665 CG1 ILE A 45 4.892 -0.481 2.574 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.074 -0.702 5.066 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.735 0.718 2.200 1.00 0.00 C ATOM 0 H ILE A 45 2.236 0.044 2.359 1.00 0.00 H new ATOM 0 HA ILE A 45 3.160 -2.226 3.749 1.00 0.00 H new ATOM 0 HB ILE A 45 3.875 0.723 4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.530 -1.363 2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.159 -0.659 1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.971 -0.083 5.040 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.551 -0.543 6.009 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.355 -1.752 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.223 0.535 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.099 1.599 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.491 0.885 2.967 1.00 0.00 H new ATOM 679 N ARG A 46 1.799 0.147 5.635 1.00 0.00 N ATOM 680 CA ARG A 46 1.147 0.396 6.916 1.00 0.00 C ATOM 681 C ARG A 46 0.065 1.462 6.777 1.00 0.00 C ATOM 682 O ARG A 46 0.103 2.285 5.861 1.00 0.00 O ATOM 683 CB ARG A 46 2.178 0.832 7.959 1.00 0.00 C ATOM 684 CG ARG A 46 2.983 -0.319 8.538 1.00 0.00 C ATOM 685 CD ARG A 46 3.859 0.139 9.694 1.00 0.00 C ATOM 686 NE ARG A 46 4.798 1.181 9.289 1.00 0.00 N ATOM 687 CZ ARG A 46 5.723 1.691 10.096 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.831 1.257 11.344 1.00 0.00 N ATOM 689 NH2 ARG A 46 6.541 2.638 9.655 1.00 0.00 N ATOM 0 H ARG A 46 1.894 0.972 5.042 1.00 0.00 H new ATOM 0 HA ARG A 46 0.678 -0.532 7.244 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.861 1.549 7.504 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.665 1.350 8.770 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.306 -1.101 8.881 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.607 -0.756 7.758 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.228 0.513 10.501 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.412 -0.713 10.090 1.00 0.00 H new ATOM 0 HE ARG A 46 4.741 1.537 8.335 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.203 0.530 11.687 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.542 1.650 11.961 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.460 2.975 8.696 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.250 3.029 10.275 1.00 0.00 H new ATOM 703 N LYS A 47 -0.899 1.443 7.691 1.00 0.00 N ATOM 704 CA LYS A 47 -1.992 2.408 7.672 1.00 0.00 C ATOM 705 C LYS A 47 -1.647 3.638 8.506 1.00 0.00 C ATOM 706 O LYS A 47 -1.834 3.647 9.722 1.00 0.00 O ATOM 707 CB LYS A 47 -3.276 1.765 8.199 1.00 0.00 C ATOM 708 CG LYS A 47 -4.543 2.386 7.637 1.00 0.00 C ATOM 709 CD LYS A 47 -5.761 1.524 7.921 1.00 0.00 C ATOM 710 CE LYS A 47 -7.039 2.349 7.928 1.00 0.00 C ATOM 711 NZ LYS A 47 -8.245 1.501 8.137 1.00 0.00 N ATOM 0 H LYS A 47 -0.946 0.769 8.455 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.148 2.723 6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.265 0.702 7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.293 1.846 9.286 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.687 3.375 8.071 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.436 2.522 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.837 0.740 7.167 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.641 1.029 8.885 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.982 3.100 8.716 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.131 2.885 6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.095 2.100 8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.314 0.800 7.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.170 1.009 9.050 1.00 0.00 H new ATOM 725 N VAL A 48 -1.140 4.674 7.844 1.00 0.00 N ATOM 726 CA VAL A 48 -0.773 5.909 8.524 1.00 0.00 C ATOM 727 C VAL A 48 -1.957 6.493 9.286 1.00 0.00 C ATOM 728 O VAL A 48 -1.833 6.877 10.447 1.00 0.00 O ATOM 729 CB VAL A 48 -0.246 6.962 7.530 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.292 7.262 6.468 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.159 8.232 8.264 1.00 0.00 C ATOM 0 H VAL A 48 -0.975 4.681 6.838 1.00 0.00 H new ATOM 0 HA VAL A 48 0.019 5.657 9.230 1.00 0.00 H new ATOM 0 HB VAL A 48 0.637 6.559 7.034 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.903 8.008 5.775 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.529 6.348 5.923 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.194 7.645 6.944 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.529 8.965 7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.705 8.641 8.788 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.944 8.001 8.984 1.00 0.00 H new ATOM 741 N ASN A 49 -3.107 6.555 8.622 1.00 0.00 N ATOM 742 CA ASN A 49 -4.316 7.091 9.237 1.00 0.00 C ATOM 743 C ASN A 49 -5.560 6.412 8.672 1.00 0.00 C ATOM 744 O ASN A 49 -5.471 5.595 7.758 1.00 0.00 O ATOM 745 CB ASN A 49 -4.400 8.602 9.012 1.00 0.00 C ATOM 746 CG ASN A 49 -3.340 9.362 9.787 1.00 0.00 C ATOM 747 OD1 ASN A 49 -3.064 9.054 10.947 1.00 0.00 O ATOM 748 ND2 ASN A 49 -2.742 10.360 9.148 1.00 0.00 N ATOM 0 H ASN A 49 -3.227 6.241 7.659 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.269 6.891 10.308 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.291 8.815 7.949 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.387 8.956 9.309 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.021 10.908 9.618 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.003 10.579 8.187 1.00 0.00 H new ATOM 755 N GLU A 50 -6.719 6.758 9.225 1.00 0.00 N ATOM 756 CA GLU A 50 -7.981 6.181 8.776 1.00 0.00 C ATOM 757 C GLU A 50 -8.434 6.818 7.465 1.00 0.00 C ATOM 758 O GLU A 50 -9.472 6.455 6.914 1.00 0.00 O ATOM 759 CB GLU A 50 -9.060 6.366 9.846 1.00 0.00 C ATOM 760 CG GLU A 50 -8.931 7.665 10.622 1.00 0.00 C ATOM 761 CD GLU A 50 -8.037 7.532 11.840 1.00 0.00 C ATOM 762 OE1 GLU A 50 -8.551 7.156 12.915 1.00 0.00 O ATOM 763 OE2 GLU A 50 -6.824 7.802 11.716 1.00 0.00 O ATOM 0 H GLU A 50 -6.810 7.434 9.983 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.825 5.115 8.607 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.040 6.332 9.371 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.015 5.530 10.544 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.531 8.438 9.965 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.921 7.995 10.937 1.00 0.00 H new ATOM 770 N ASN A 51 -7.648 7.770 6.974 1.00 0.00 N ATOM 771 CA ASN A 51 -7.969 8.458 5.728 1.00 0.00 C ATOM 772 C ASN A 51 -6.807 8.370 4.744 1.00 0.00 C ATOM 773 O ASN A 51 -7.009 8.357 3.529 1.00 0.00 O ATOM 774 CB ASN A 51 -8.309 9.924 6.005 1.00 0.00 C ATOM 775 CG ASN A 51 -9.679 10.092 6.632 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.694 10.120 5.935 1.00 0.00 O ATOM 777 ND2 ASN A 51 -9.714 10.202 7.955 1.00 0.00 N ATOM 0 H ASN A 51 -6.785 8.083 7.419 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.836 7.969 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.555 10.350 6.667 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.268 10.486 5.072 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.607 10.315 8.434 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.847 10.173 8.492 1.00 0.00 H new ATOM 784 N TRP A 52 -5.592 8.311 5.276 1.00 0.00 N ATOM 785 CA TRP A 52 -4.397 8.224 4.444 1.00 0.00 C ATOM 786 C TRP A 52 -3.769 6.837 4.535 1.00 0.00 C ATOM 787 O TRP A 52 -3.945 6.130 5.527 1.00 0.00 O ATOM 788 CB TRP A 52 -3.379 9.286 4.864 1.00 0.00 C ATOM 789 CG TRP A 52 -3.788 10.679 4.493 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.724 11.452 5.118 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.274 11.464 3.411 1.00 0.00 C ATOM 792 NE1 TRP A 52 -4.823 12.670 4.490 1.00 0.00 N ATOM 793 CE2 TRP A 52 -3.943 12.703 3.440 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.312 11.241 2.422 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -3.681 13.712 2.518 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.054 12.244 1.506 1.00 0.00 C ATOM 797 CH2 TRP A 52 -2.735 13.466 1.560 1.00 0.00 C ATOM 0 H TRP A 52 -5.408 8.322 6.279 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.692 8.402 3.410 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.233 9.233 5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.418 9.061 4.401 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.302 11.150 5.979 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.450 13.427 4.761 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.780 10.302 2.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.205 14.655 2.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.315 12.082 0.736 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.509 14.230 0.831 1.00 0.00 H new ATOM 808 N TYR A 53 -3.038 6.454 3.494 1.00 0.00 N ATOM 809 CA TYR A 53 -2.386 5.150 3.457 1.00 0.00 C ATOM 810 C TYR A 53 -0.929 5.282 3.027 1.00 0.00 C ATOM 811 O TYR A 53 -0.617 5.964 2.051 1.00 0.00 O ATOM 812 CB TYR A 53 -3.129 4.213 2.502 1.00 0.00 C ATOM 813 CG TYR A 53 -4.325 3.534 3.128 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.173 2.392 3.906 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.609 4.033 2.943 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.263 1.767 4.480 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.705 3.416 3.514 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.526 2.284 4.281 1.00 0.00 C ATOM 819 OH TYR A 53 -7.616 1.666 4.852 1.00 0.00 O ATOM 0 H TYR A 53 -2.882 7.027 2.665 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.412 4.729 4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.459 4.781 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.437 3.452 2.142 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.185 1.986 4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.752 4.919 2.342 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.127 0.880 5.080 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.696 3.818 3.361 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.431 2.156 4.616 1.00 0.00 H new ATOM 829 N GLU A 54 -0.040 4.622 3.763 1.00 0.00 N ATOM 830 CA GLU A 54 1.385 4.665 3.459 1.00 0.00 C ATOM 831 C GLU A 54 1.781 3.512 2.540 1.00 0.00 C ATOM 832 O GLU A 54 1.882 2.366 2.972 1.00 0.00 O ATOM 833 CB GLU A 54 2.207 4.608 4.748 1.00 0.00 C ATOM 834 CG GLU A 54 3.707 4.695 4.519 1.00 0.00 C ATOM 835 CD GLU A 54 4.496 4.676 5.813 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.271 3.760 6.632 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.339 5.577 6.007 1.00 0.00 O ATOM 0 H GLU A 54 -0.282 4.052 4.573 1.00 0.00 H new ATOM 0 HA GLU A 54 1.592 5.604 2.946 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.900 5.425 5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.981 3.679 5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.024 3.862 3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.935 5.610 3.972 1.00 0.00 H new ATOM 844 N GLY A 55 2.003 3.828 1.267 1.00 0.00 N ATOM 845 CA GLY A 55 2.383 2.810 0.306 1.00 0.00 C ATOM 846 C GLY A 55 3.771 3.037 -0.261 1.00 0.00 C ATOM 847 O GLY A 55 4.623 3.643 0.389 1.00 0.00 O ATOM 0 H GLY A 55 1.926 4.771 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.345 1.831 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.659 2.795 -0.509 1.00 0.00 H new ATOM 851 N ARG A 56 4.000 2.548 -1.476 1.00 0.00 N ATOM 852 CA ARG A 56 5.295 2.699 -2.128 1.00 0.00 C ATOM 853 C ARG A 56 5.172 2.487 -3.634 1.00 0.00 C ATOM 854 O ARG A 56 4.169 1.963 -4.118 1.00 0.00 O ATOM 855 CB ARG A 56 6.302 1.707 -1.544 1.00 0.00 C ATOM 856 CG ARG A 56 5.885 0.253 -1.694 1.00 0.00 C ATOM 857 CD ARG A 56 6.305 -0.310 -3.043 1.00 0.00 C ATOM 858 NE ARG A 56 6.462 -1.762 -3.005 1.00 0.00 N ATOM 859 CZ ARG A 56 7.432 -2.379 -2.340 1.00 0.00 C ATOM 860 NH1 ARG A 56 8.327 -1.674 -1.660 1.00 0.00 N ATOM 861 NH2 ARG A 56 7.509 -3.703 -2.353 1.00 0.00 N ATOM 0 H ARG A 56 3.306 2.044 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 56 5.649 3.714 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.266 1.852 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.444 1.928 -0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.333 -0.339 -0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.804 0.170 -1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.561 -0.045 -3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.245 0.148 -3.350 1.00 0.00 H new ATOM 0 HE ARG A 56 5.790 -2.333 -3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.271 -0.656 -1.647 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.071 -2.150 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.823 -4.249 -2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.255 -4.176 -1.842 1.00 0.00 H new ATOM 875 N ILE A 57 6.199 2.900 -4.370 1.00 0.00 N ATOM 876 CA ILE A 57 6.206 2.755 -5.820 1.00 0.00 C ATOM 877 C ILE A 57 7.346 1.850 -6.277 1.00 0.00 C ATOM 878 O ILE A 57 8.484 2.293 -6.425 1.00 0.00 O ATOM 879 CB ILE A 57 6.338 4.120 -6.522 1.00 0.00 C ATOM 880 CG1 ILE A 57 5.190 5.043 -6.107 1.00 0.00 C ATOM 881 CG2 ILE A 57 6.361 3.939 -8.032 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.832 4.566 -6.574 1.00 0.00 C ATOM 0 H ILE A 57 7.036 3.337 -3.986 1.00 0.00 H new ATOM 0 HA ILE A 57 5.253 2.304 -6.096 1.00 0.00 H new ATOM 0 HB ILE A 57 7.278 4.580 -6.217 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.181 5.132 -5.021 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.373 6.040 -6.507 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.455 4.912 -8.514 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.209 3.313 -8.311 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.436 3.462 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 57 3.066 5.268 -6.244 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.823 4.504 -7.662 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.627 3.582 -6.152 1.00 0.00 H new ATOM 894 N THR A 58 7.030 0.578 -6.501 1.00 0.00 N ATOM 895 CA THR A 58 8.026 -0.390 -6.941 1.00 0.00 C ATOM 896 C THR A 58 8.434 -0.140 -8.388 1.00 0.00 C ATOM 897 O THR A 58 7.867 -0.721 -9.313 1.00 0.00 O ATOM 898 CB THR A 58 7.503 -1.833 -6.810 1.00 0.00 C ATOM 899 OG1 THR A 58 8.416 -2.744 -7.434 1.00 0.00 O ATOM 900 CG2 THR A 58 6.127 -1.970 -7.444 1.00 0.00 C ATOM 0 H THR A 58 6.092 0.195 -6.385 1.00 0.00 H new ATOM 0 HA THR A 58 8.895 -0.265 -6.294 1.00 0.00 H new ATOM 0 HB THR A 58 7.421 -2.072 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.077 -3.659 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.779 -2.997 -7.339 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.428 -1.297 -6.946 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.187 -1.713 -8.502 1.00 0.00 H new ATOM 908 N GLY A 59 9.421 0.730 -8.578 1.00 0.00 N ATOM 909 CA GLY A 59 9.889 1.042 -9.916 1.00 0.00 C ATOM 910 C GLY A 59 10.606 2.375 -9.984 1.00 0.00 C ATOM 911 O GLY A 59 11.557 2.540 -10.750 1.00 0.00 O ATOM 0 H GLY A 59 9.905 1.225 -7.829 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.561 0.254 -10.255 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.041 1.054 -10.600 1.00 0.00 H new ATOM 915 N THR A 60 10.152 3.332 -9.181 1.00 0.00 N ATOM 916 CA THR A 60 10.754 4.658 -9.155 1.00 0.00 C ATOM 917 C THR A 60 11.469 4.912 -7.832 1.00 0.00 C ATOM 918 O THR A 60 12.136 5.931 -7.660 1.00 0.00 O ATOM 919 CB THR A 60 9.700 5.759 -9.374 1.00 0.00 C ATOM 920 OG1 THR A 60 8.841 5.850 -8.233 1.00 0.00 O ATOM 921 CG2 THR A 60 8.871 5.474 -10.618 1.00 0.00 C ATOM 0 H THR A 60 9.368 3.213 -8.539 1.00 0.00 H new ATOM 0 HA THR A 60 11.478 4.691 -9.969 1.00 0.00 H new ATOM 0 HB THR A 60 10.220 6.707 -9.512 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.043 6.370 -8.465 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.133 6.265 -10.753 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.524 5.435 -11.490 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.361 4.517 -10.504 1.00 0.00 H new ATOM 929 N GLY A 61 11.325 3.976 -6.898 1.00 0.00 N ATOM 930 CA GLY A 61 11.963 4.117 -5.603 1.00 0.00 C ATOM 931 C GLY A 61 11.394 5.268 -4.797 1.00 0.00 C ATOM 932 O GLY A 61 12.052 5.791 -3.899 1.00 0.00 O ATOM 0 H GLY A 61 10.778 3.123 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.845 3.191 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 61 13.033 4.270 -5.744 1.00 0.00 H new ATOM 936 N ARG A 62 10.168 5.666 -5.122 1.00 0.00 N ATOM 937 CA ARG A 62 9.512 6.765 -4.425 1.00 0.00 C ATOM 938 C ARG A 62 8.359 6.252 -3.566 1.00 0.00 C ATOM 939 O ARG A 62 7.422 5.637 -4.073 1.00 0.00 O ATOM 940 CB ARG A 62 8.994 7.797 -5.428 1.00 0.00 C ATOM 941 CG ARG A 62 7.617 7.472 -5.982 1.00 0.00 C ATOM 942 CD ARG A 62 7.176 8.495 -7.016 1.00 0.00 C ATOM 943 NE ARG A 62 6.583 9.678 -6.397 1.00 0.00 N ATOM 944 CZ ARG A 62 7.291 10.716 -5.968 1.00 0.00 C ATOM 945 NH1 ARG A 62 8.611 10.719 -6.090 1.00 0.00 N ATOM 946 NH2 ARG A 62 6.678 11.757 -5.416 1.00 0.00 N ATOM 0 H ARG A 62 9.609 5.243 -5.864 1.00 0.00 H new ATOM 0 HA ARG A 62 10.246 7.239 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.961 8.774 -4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 62 9.700 7.873 -6.255 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.630 6.480 -6.433 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.894 7.442 -5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.033 8.793 -7.620 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.453 8.039 -7.692 1.00 0.00 H new ATOM 0 HE ARG A 62 5.569 9.708 -6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.086 9.922 -6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.152 11.518 -5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.662 11.759 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.223 12.554 -5.087 1.00 0.00 H new ATOM 960 N GLN A 63 8.436 6.511 -2.265 1.00 0.00 N ATOM 961 CA GLN A 63 7.399 6.077 -1.337 1.00 0.00 C ATOM 962 C GLN A 63 6.644 7.271 -0.763 1.00 0.00 C ATOM 963 O GLN A 63 6.868 8.412 -1.168 1.00 0.00 O ATOM 964 CB GLN A 63 8.014 5.254 -0.202 1.00 0.00 C ATOM 965 CG GLN A 63 8.689 3.976 -0.673 1.00 0.00 C ATOM 966 CD GLN A 63 9.858 3.575 0.205 1.00 0.00 C ATOM 967 OE1 GLN A 63 11.001 3.956 -0.050 1.00 0.00 O ATOM 968 NE2 GLN A 63 9.576 2.803 1.248 1.00 0.00 N ATOM 0 H GLN A 63 9.206 7.019 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 63 6.692 5.456 -1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.744 5.867 0.326 1.00 0.00 H new ATOM 0 HB3 GLN A 63 7.234 5.000 0.515 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.958 3.168 -0.689 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.038 4.110 -1.697 1.00 0.00 H new ATOM 0 HE21 GLN A 63 8.614 2.511 1.421 1.00 0.00 H new ATOM 0 HE22 GLN A 63 10.321 2.502 1.876 1.00 0.00 H new ATOM 977 N GLY A 64 5.749 7.001 0.181 1.00 0.00 N ATOM 978 CA GLY A 64 4.974 8.064 0.794 1.00 0.00 C ATOM 979 C GLY A 64 3.539 7.655 1.063 1.00 0.00 C ATOM 980 O GLY A 64 3.158 6.509 0.821 1.00 0.00 O ATOM 0 H GLY A 64 5.546 6.065 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.446 8.359 1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.983 8.938 0.143 1.00 0.00 H new ATOM 984 N ILE A 65 2.743 8.593 1.566 1.00 0.00 N ATOM 985 CA ILE A 65 1.343 8.323 1.868 1.00 0.00 C ATOM 986 C ILE A 65 0.428 8.903 0.795 1.00 0.00 C ATOM 987 O ILE A 65 0.880 9.603 -0.110 1.00 0.00 O ATOM 988 CB ILE A 65 0.941 8.901 3.237 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.264 10.395 3.299 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.650 8.154 4.357 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.375 11.168 4.249 1.00 0.00 C ATOM 0 H ILE A 65 3.044 9.546 1.773 1.00 0.00 H new ATOM 0 HA ILE A 65 1.229 7.239 1.893 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.134 8.775 3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.303 10.521 3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.170 10.820 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.355 8.575 5.318 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.375 7.100 4.322 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.729 8.252 4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.662 12.220 4.241 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.664 11.073 3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.486 10.769 5.257 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.863 8.607 0.903 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.844 9.099 -0.057 1.00 0.00 C ATOM 1005 C PHE A 66 -3.264 8.917 0.472 1.00 0.00 C ATOM 1006 O PHE A 66 -3.527 8.084 1.340 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.690 8.373 -1.395 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.354 6.916 -1.250 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -0.038 6.505 -1.115 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.354 5.958 -1.248 1.00 0.00 C ATOM 1011 CE1 PHE A 66 0.273 5.164 -0.983 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -2.050 4.617 -1.115 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.734 4.219 -0.981 1.00 0.00 C ATOM 0 H PHE A 66 -1.254 8.028 1.646 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.665 10.164 -0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.617 8.470 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.909 8.862 -1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.754 7.240 -1.113 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.385 6.263 -1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.303 4.856 -0.882 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.840 3.881 -1.116 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.493 3.172 -0.875 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.201 9.715 -0.062 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.610 9.660 0.341 1.00 0.00 C ATOM 1025 C PRO A 67 -6.295 8.379 -0.121 1.00 0.00 C ATOM 1026 O PRO A 67 -6.110 7.938 -1.255 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.224 10.877 -0.354 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.343 11.127 -1.529 1.00 0.00 C ATOM 1029 CD PRO A 67 -3.958 10.730 -1.100 1.00 0.00 C ATOM 0 HA PRO A 67 -5.726 9.668 1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.250 10.680 -0.664 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.252 11.740 0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.667 10.543 -2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.374 12.176 -1.824 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.380 10.325 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.399 11.580 -0.708 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.090 7.786 0.764 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.806 6.557 0.445 1.00 0.00 C ATOM 1039 C ALA A 68 -8.930 6.820 -0.551 1.00 0.00 C ATOM 1040 O ALA A 68 -9.231 5.978 -1.398 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.360 5.924 1.713 1.00 0.00 C ATOM 0 H ALA A 68 -7.254 8.137 1.707 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.101 5.865 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.892 5.007 1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.540 5.691 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.046 6.619 2.197 1.00 0.00 H new ATOM 1047 N SER A 69 -9.548 7.992 -0.445 1.00 0.00 N ATOM 1048 CA SER A 69 -10.643 8.362 -1.334 1.00 0.00 C ATOM 1049 C SER A 69 -10.167 8.429 -2.782 1.00 0.00 C ATOM 1050 O SER A 69 -10.970 8.567 -3.705 1.00 0.00 O ATOM 1051 CB SER A 69 -11.232 9.711 -0.917 1.00 0.00 C ATOM 1052 OG SER A 69 -12.579 9.831 -1.339 1.00 0.00 O ATOM 0 H SER A 69 -9.309 8.702 0.248 1.00 0.00 H new ATOM 0 HA SER A 69 -11.415 7.597 -1.258 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.176 9.817 0.166 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.640 10.519 -1.347 1.00 0.00 H new ATOM 0 HG SER A 69 -12.933 10.701 -1.059 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.856 8.330 -2.973 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.271 8.381 -4.308 1.00 0.00 C ATOM 1060 C TYR A 70 -8.020 6.976 -4.846 1.00 0.00 C ATOM 1061 O TYR A 70 -8.277 6.692 -6.016 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.963 9.172 -4.284 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.162 10.670 -4.233 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.846 11.265 -3.181 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.664 11.491 -5.239 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.029 12.633 -3.131 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.843 12.860 -5.197 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.527 13.427 -4.141 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.707 14.790 -4.095 1.00 0.00 O ATOM 0 H TYR A 70 -8.178 8.214 -2.220 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.978 8.882 -4.969 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.377 8.862 -3.419 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.380 8.921 -5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.242 10.647 -2.388 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.128 11.051 -6.067 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.563 13.079 -2.305 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.450 13.483 -5.986 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.292 15.202 -4.881 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.516 6.100 -3.983 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.231 4.723 -4.370 1.00 0.00 C ATOM 1081 C VAL A 71 -8.251 3.761 -3.772 1.00 0.00 C ATOM 1082 O VAL A 71 -9.076 4.151 -2.946 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.819 4.297 -3.928 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.788 5.325 -4.367 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.772 4.094 -2.420 1.00 0.00 C ATOM 0 H VAL A 71 -7.297 6.319 -3.011 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.291 4.681 -5.458 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.578 3.349 -4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.797 5.006 -4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.805 5.417 -5.453 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.022 6.290 -3.918 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.767 3.793 -2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.034 5.026 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.482 3.317 -2.135 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.189 2.503 -4.195 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.109 1.485 -3.700 1.00 0.00 C ATOM 1097 C GLN A 72 -8.346 0.308 -3.101 1.00 0.00 C ATOM 1098 O GLN A 72 -7.523 -0.317 -3.769 1.00 0.00 O ATOM 1099 CB GLN A 72 -10.018 0.997 -4.829 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.972 -0.107 -4.407 1.00 0.00 C ATOM 1101 CD GLN A 72 -12.287 0.429 -3.875 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -13.294 0.448 -4.582 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.283 0.869 -2.622 1.00 0.00 N ATOM 0 H GLN A 72 -7.512 2.164 -4.879 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.722 1.934 -2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.596 1.840 -5.209 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.400 0.637 -5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.168 -0.758 -5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.497 -0.719 -3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -11.425 0.834 -2.072 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.138 1.242 -2.210 1.00 0.00 H new ATOM 1112 N VAL A 73 -8.625 0.010 -1.836 1.00 0.00 N ATOM 1113 CA VAL A 73 -7.966 -1.092 -1.146 1.00 0.00 C ATOM 1114 C VAL A 73 -8.814 -2.359 -1.201 1.00 0.00 C ATOM 1115 O VAL A 73 -9.964 -2.368 -0.765 1.00 0.00 O ATOM 1116 CB VAL A 73 -7.680 -0.743 0.326 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.946 -0.257 1.015 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -7.094 -1.943 1.054 1.00 0.00 C ATOM 0 H VAL A 73 -9.304 0.517 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.021 -1.267 -1.660 1.00 0.00 H new ATOM 0 HB VAL A 73 -6.947 0.063 0.354 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.725 -0.015 2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.318 0.632 0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.704 -1.040 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -6.898 -1.678 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.801 -2.772 1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.162 -2.241 0.574 1.00 0.00 H new ATOM 1128 N SER A 74 -8.235 -3.428 -1.740 1.00 0.00 N ATOM 1129 CA SER A 74 -8.938 -4.700 -1.855 1.00 0.00 C ATOM 1130 C SER A 74 -8.721 -5.555 -0.611 1.00 0.00 C ATOM 1131 O SER A 74 -9.643 -6.213 -0.128 1.00 0.00 O ATOM 1132 CB SER A 74 -8.463 -5.458 -3.097 1.00 0.00 C ATOM 1133 OG SER A 74 -8.652 -4.685 -4.269 1.00 0.00 O ATOM 0 H SER A 74 -7.282 -3.438 -2.103 1.00 0.00 H new ATOM 0 HA SER A 74 -10.004 -4.491 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.408 -5.712 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 74 -9.009 -6.397 -3.185 1.00 0.00 H new ATOM 0 HG SER A 74 -8.339 -5.190 -5.048 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.496 -5.540 -0.096 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.157 -6.315 1.092 1.00 0.00 C ATOM 1141 C ARG A 75 -6.497 -5.430 2.147 1.00 0.00 C ATOM 1142 O ARG A 75 -5.273 -5.385 2.255 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.224 -7.470 0.725 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.739 -8.267 1.924 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.769 -9.363 1.511 1.00 0.00 C ATOM 1146 NE ARG A 75 -3.660 -8.841 0.716 1.00 0.00 N ATOM 1147 CZ ARG A 75 -2.957 -9.576 -0.137 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -3.247 -10.859 -0.307 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -1.962 -9.030 -0.823 1.00 0.00 N ATOM 0 H ARG A 75 -6.722 -5.000 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.080 -6.721 1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.742 -8.141 0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.361 -7.073 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.253 -7.598 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.593 -8.710 2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.377 -9.855 2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.302 -10.121 0.937 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.412 -7.857 0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -4.012 -11.283 0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.705 -11.422 -0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -1.736 -8.044 -0.696 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.423 -9.596 -1.478 1.00 0.00 H new ATOM 1163 N GLU A 76 -7.319 -4.730 2.922 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.815 -3.847 3.967 1.00 0.00 C ATOM 1165 C GLU A 76 -5.599 -4.459 4.657 1.00 0.00 C ATOM 1166 O GLU A 76 -5.506 -5.671 4.847 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.910 -3.564 4.998 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.885 -2.480 4.568 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.928 -2.181 5.627 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.881 -2.977 5.763 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.793 -1.150 6.320 1.00 0.00 O ATOM 0 H GLU A 76 -8.336 -4.757 2.846 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.513 -2.909 3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.463 -4.483 5.190 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.444 -3.270 5.939 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.332 -1.569 4.340 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.384 -2.788 3.649 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.643 -3.599 5.040 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.414 -4.031 5.713 1.00 0.00 C ATOM 1180 C PRO A 77 -3.675 -4.527 7.132 1.00 0.00 C ATOM 1181 O PRO A 77 -4.585 -4.049 7.809 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.559 -2.762 5.738 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.540 -1.643 5.680 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.687 -2.140 4.845 1.00 0.00 C ATOM 0 HA PRO A 77 -2.941 -4.869 5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.953 -2.711 6.643 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.872 -2.731 4.892 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.876 -1.367 6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -3.092 -0.754 5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.637 -1.719 5.175 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.567 -1.871 3.796 1.00 0.00 H new