USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 CYS SG : rot 138:sc= 0.88 USER MOD Set 1.2: A 38 CYS SG : rot 150:sc= -1.48! USER MOD Set 1.3: A 66 CYS SG : rot -132:sc= -0.114 USER MOD Set 1.4: A 69 CYS SG : rot 146:sc= 0.737 USER MOD Set 2.1: A 19 CYS SG : rot 170:sc= -0.208 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.567 USER MOD Set 2.3: A 27 THR OG1 : rot 90:sc= 1.22 USER MOD Set 2.4: A 30 MET CE :methyl -136:sc= -0.519 (180deg=-2.73!) USER MOD Set 2.5: A 43 HIS : no HD1:sc= 0.326 K(o=1.1,f=-0.97) USER MOD Set 2.6: A 46 CYS SG : rot -141:sc= -0.312 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.935! C(o=-0.93!,f=-1.9!) USER MOD Single : A 24 SER OG : rot -50:sc= 1.02 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.28 K(o=-1.3,f=-8.3!) USER MOD Single : A 39 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-3.2) USER MOD Single : A 42 GLN : amide:sc= -3.03! C(o=-3!,f=-4.7!) USER MOD Single : A 63 SER OG : rot -98:sc= 0.617 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -6:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -0.426 5.624 4.293 1.00 0.00 N ATOM 193 CA LYS A 16 -0.448 5.139 5.668 1.00 0.00 C ATOM 194 C LYS A 16 0.949 4.724 6.120 1.00 0.00 C ATOM 195 O LYS A 16 1.240 4.688 7.316 1.00 0.00 O ATOM 196 CB LYS A 16 -1.410 3.956 5.798 1.00 0.00 C ATOM 197 CG LYS A 16 -1.533 3.425 7.216 1.00 0.00 C ATOM 198 CD LYS A 16 -2.654 4.116 7.974 1.00 0.00 C ATOM 199 CE LYS A 16 -2.358 4.184 9.465 1.00 0.00 C ATOM 200 NZ LYS A 16 -3.588 4.449 10.262 1.00 0.00 N ATOM 0 HA LYS A 16 -0.792 5.951 6.308 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.396 4.260 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.073 3.151 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.719 2.351 7.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.591 3.572 7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.792 5.124 7.583 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.589 3.580 7.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.910 3.245 9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.626 4.969 9.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.345 4.488 11.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.002 5.357 9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.277 3.687 10.101 1.00 0.00 H new ATOM 214 N VAL A 17 1.810 4.413 5.156 1.00 0.00 N ATOM 215 CA VAL A 17 3.177 4.003 5.456 1.00 0.00 C ATOM 216 C VAL A 17 3.215 3.033 6.631 1.00 0.00 C ATOM 217 O VAL A 17 4.057 3.153 7.521 1.00 0.00 O ATOM 218 CB VAL A 17 4.069 5.217 5.777 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.529 4.896 5.496 1.00 0.00 C ATOM 220 CG2 VAL A 17 3.619 6.434 4.983 1.00 0.00 C ATOM 0 H VAL A 17 1.585 4.437 4.161 1.00 0.00 H new ATOM 0 HA VAL A 17 3.561 3.505 4.566 1.00 0.00 H new ATOM 0 HB VAL A 17 3.971 5.448 6.838 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.144 5.765 5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.842 4.054 6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.649 4.638 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.260 7.282 5.222 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.686 6.218 3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.588 6.675 5.240 1.00 0.00 H new ATOM 230 N ARG A 18 2.297 2.071 6.627 1.00 0.00 N ATOM 231 CA ARG A 18 2.225 1.080 7.693 1.00 0.00 C ATOM 232 C ARG A 18 3.211 -0.058 7.445 1.00 0.00 C ATOM 233 O ARG A 18 2.961 -1.204 7.821 1.00 0.00 O ATOM 234 CB ARG A 18 0.805 0.523 7.805 1.00 0.00 C ATOM 235 CG ARG A 18 0.329 0.352 9.239 1.00 0.00 C ATOM 236 CD ARG A 18 0.400 1.661 10.009 1.00 0.00 C ATOM 237 NE ARG A 18 -0.425 1.633 11.214 1.00 0.00 N ATOM 238 CZ ARG A 18 -0.598 2.681 12.011 1.00 0.00 C ATOM 239 NH1 ARG A 18 -0.007 3.835 11.732 1.00 0.00 N ATOM 240 NH2 ARG A 18 -1.364 2.577 13.089 1.00 0.00 N ATOM 0 H ARG A 18 1.593 1.958 5.897 1.00 0.00 H new ATOM 0 HA ARG A 18 2.491 1.570 8.629 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.120 1.189 7.281 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.761 -0.441 7.299 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.696 -0.018 9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.940 -0.399 9.739 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.435 1.865 10.283 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.074 2.478 9.366 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.894 0.760 11.457 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.582 3.919 10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.142 4.638 12.346 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.821 1.691 13.306 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.496 3.383 13.700 1.00 0.00 H new ATOM 254 N CYS A 19 4.333 0.266 6.810 1.00 0.00 N ATOM 255 CA CYS A 19 5.357 -0.728 6.511 1.00 0.00 C ATOM 256 C CYS A 19 5.799 -1.452 7.779 1.00 0.00 C ATOM 257 O CYS A 19 5.491 -1.024 8.891 1.00 0.00 O ATOM 258 CB CYS A 19 6.562 -0.063 5.843 1.00 0.00 C ATOM 259 SG CYS A 19 7.706 -1.232 5.041 1.00 0.00 S ATOM 0 H CYS A 19 4.556 1.209 6.493 1.00 0.00 H new ATOM 0 HA CYS A 19 4.929 -1.461 5.827 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.205 0.648 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.110 0.509 6.592 1.00 0.00 H new ATOM 0 HG CYS A 19 8.570 -0.573 4.327 1.00 0.00 H new ATOM 264 N VAL A 20 6.524 -2.553 7.603 1.00 0.00 N ATOM 265 CA VAL A 20 7.010 -3.336 8.732 1.00 0.00 C ATOM 266 C VAL A 20 8.059 -2.564 9.526 1.00 0.00 C ATOM 267 O VAL A 20 8.058 -2.582 10.757 1.00 0.00 O ATOM 268 CB VAL A 20 7.617 -4.674 8.267 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.538 -5.576 7.688 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.723 -4.432 7.252 1.00 0.00 C ATOM 0 H VAL A 20 6.787 -2.922 6.689 1.00 0.00 H new ATOM 0 HA VAL A 20 6.150 -3.537 9.371 1.00 0.00 H new ATOM 0 HB VAL A 20 8.052 -5.177 9.131 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.985 -6.516 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.783 -5.775 8.449 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.071 -5.084 6.835 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.141 -5.387 6.934 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.315 -3.909 6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.507 -3.826 7.706 1.00 0.00 H new ATOM 280 N CYS A 21 8.952 -1.886 8.813 1.00 0.00 N ATOM 281 CA CYS A 21 10.007 -1.107 9.449 1.00 0.00 C ATOM 282 C CYS A 21 9.460 -0.321 10.638 1.00 0.00 C ATOM 283 O CYS A 21 10.178 -0.050 11.599 1.00 0.00 O ATOM 284 CB CYS A 21 10.643 -0.150 8.439 1.00 0.00 C ATOM 285 SG CYS A 21 11.232 -0.959 6.917 1.00 0.00 S ATOM 0 H CYS A 21 8.966 -1.861 7.793 1.00 0.00 H new ATOM 0 HA CYS A 21 10.768 -1.799 9.812 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.915 0.616 8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.481 0.359 8.915 1.00 0.00 H new ATOM 0 HG CYS A 21 11.751 -0.068 6.125 1.00 0.00 H new ATOM 290 N GLY A 22 8.183 0.043 10.563 1.00 0.00 N ATOM 291 CA GLY A 22 7.562 0.794 11.638 1.00 0.00 C ATOM 292 C GLY A 22 8.144 2.186 11.784 1.00 0.00 C ATOM 293 O GLY A 22 8.210 2.726 12.887 1.00 0.00 O ATOM 0 H GLY A 22 7.568 -0.169 9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.490 0.869 11.453 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.686 0.251 12.575 1.00 0.00 H new ATOM 297 N ASN A 23 8.568 2.768 10.667 1.00 0.00 N ATOM 298 CA ASN A 23 9.150 4.106 10.676 1.00 0.00 C ATOM 299 C ASN A 23 8.140 5.141 10.189 1.00 0.00 C ATOM 300 O ASN A 23 8.295 6.337 10.435 1.00 0.00 O ATOM 301 CB ASN A 23 10.402 4.146 9.798 1.00 0.00 C ATOM 302 CG ASN A 23 11.423 5.151 10.293 1.00 0.00 C ATOM 303 OD1 ASN A 23 12.578 4.807 10.545 1.00 0.00 O ATOM 304 ND2 ASN A 23 11.001 6.402 10.435 1.00 0.00 N ATOM 0 H ASN A 23 8.520 2.335 9.745 1.00 0.00 H new ATOM 0 HA ASN A 23 9.426 4.349 11.702 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.855 3.155 9.771 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.118 4.395 8.776 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.643 7.123 10.765 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.035 6.642 10.214 1.00 0.00 H new ATOM 311 N SER A 24 7.106 4.672 9.498 1.00 0.00 N ATOM 312 CA SER A 24 6.073 5.557 8.973 1.00 0.00 C ATOM 313 C SER A 24 6.686 6.665 8.123 1.00 0.00 C ATOM 314 O SER A 24 6.144 7.767 8.033 1.00 0.00 O ATOM 315 CB SER A 24 5.264 6.167 10.120 1.00 0.00 C ATOM 316 OG SER A 24 5.826 7.397 10.542 1.00 0.00 O ATOM 0 H SER A 24 6.961 3.684 9.289 1.00 0.00 H new ATOM 0 HA SER A 24 5.409 4.966 8.343 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.234 6.325 9.799 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.233 5.471 10.958 1.00 0.00 H new ATOM 0 HG SER A 24 6.787 7.283 10.693 1.00 0.00 H new ATOM 322 N LEU A 25 7.821 6.365 7.501 1.00 0.00 N ATOM 323 CA LEU A 25 8.510 7.334 6.656 1.00 0.00 C ATOM 324 C LEU A 25 8.260 7.046 5.180 1.00 0.00 C ATOM 325 O LEU A 25 7.840 5.948 4.815 1.00 0.00 O ATOM 326 CB LEU A 25 10.012 7.314 6.945 1.00 0.00 C ATOM 327 CG LEU A 25 10.833 6.291 6.159 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.293 6.879 4.835 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.025 5.821 6.980 1.00 0.00 C ATOM 0 H LEU A 25 8.284 5.458 7.566 1.00 0.00 H new ATOM 0 HA LEU A 25 8.115 8.324 6.885 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.414 8.306 6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.155 7.124 8.009 1.00 0.00 H new ATOM 0 HG LEU A 25 10.200 5.429 5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.876 6.136 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.424 7.165 4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.910 7.758 5.022 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.598 5.093 6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.659 6.674 7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.672 5.359 7.902 1.00 0.00 H new ATOM 341 N GLU A 26 8.524 8.038 4.335 1.00 0.00 N ATOM 342 CA GLU A 26 8.329 7.889 2.898 1.00 0.00 C ATOM 343 C GLU A 26 9.669 7.831 2.170 1.00 0.00 C ATOM 344 O GLU A 26 10.656 8.419 2.613 1.00 0.00 O ATOM 345 CB GLU A 26 7.489 9.046 2.352 1.00 0.00 C ATOM 346 CG GLU A 26 6.084 9.102 2.927 1.00 0.00 C ATOM 347 CD GLU A 26 6.006 9.926 4.198 1.00 0.00 C ATOM 348 OE1 GLU A 26 6.792 10.889 4.329 1.00 0.00 O ATOM 349 OE2 GLU A 26 5.162 9.609 5.061 1.00 0.00 O ATOM 0 H GLU A 26 8.873 8.953 4.621 1.00 0.00 H new ATOM 0 HA GLU A 26 7.800 6.952 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.998 9.986 2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.425 8.958 1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.408 9.523 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.739 8.089 3.134 1.00 0.00 H new ATOM 356 N THR A 27 9.696 7.117 1.048 1.00 0.00 N ATOM 357 CA THR A 27 10.914 6.980 0.259 1.00 0.00 C ATOM 358 C THR A 27 10.641 7.229 -1.220 1.00 0.00 C ATOM 359 O THR A 27 9.491 7.218 -1.659 1.00 0.00 O ATOM 360 CB THR A 27 11.537 5.581 0.426 1.00 0.00 C ATOM 361 OG1 THR A 27 10.549 4.573 0.183 1.00 0.00 O ATOM 362 CG2 THR A 27 12.113 5.408 1.823 1.00 0.00 C ATOM 0 H THR A 27 8.888 6.625 0.666 1.00 0.00 H new ATOM 0 HA THR A 27 11.616 7.728 0.628 1.00 0.00 H new ATOM 0 HB THR A 27 12.346 5.479 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.546 4.341 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.547 4.413 1.917 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.885 6.158 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.320 5.529 2.561 1.00 0.00 H new ATOM 370 N ASP A 28 11.705 7.454 -1.983 1.00 0.00 N ATOM 371 CA ASP A 28 11.581 7.705 -3.414 1.00 0.00 C ATOM 372 C ASP A 28 10.764 6.607 -4.089 1.00 0.00 C ATOM 373 O ASP A 28 10.132 6.835 -5.120 1.00 0.00 O ATOM 374 CB ASP A 28 12.964 7.799 -4.059 1.00 0.00 C ATOM 375 CG ASP A 28 13.538 6.437 -4.399 1.00 0.00 C ATOM 376 OD1 ASP A 28 13.865 5.680 -3.461 1.00 0.00 O ATOM 377 OD2 ASP A 28 13.659 6.128 -5.603 1.00 0.00 O ATOM 0 H ASP A 28 12.663 7.468 -1.634 1.00 0.00 H new ATOM 0 HA ASP A 28 11.062 8.654 -3.548 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.898 8.399 -4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.643 8.318 -3.382 1.00 0.00 H new ATOM 382 N SER A 29 10.783 5.416 -3.500 1.00 0.00 N ATOM 383 CA SER A 29 10.049 4.281 -4.047 1.00 0.00 C ATOM 384 C SER A 29 9.053 3.736 -3.028 1.00 0.00 C ATOM 385 O SER A 29 9.384 3.555 -1.856 1.00 0.00 O ATOM 386 CB SER A 29 11.018 3.176 -4.472 1.00 0.00 C ATOM 387 OG SER A 29 11.447 3.360 -5.810 1.00 0.00 O ATOM 0 H SER A 29 11.299 5.212 -2.644 1.00 0.00 H new ATOM 0 HA SER A 29 9.496 4.625 -4.921 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.882 3.170 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.533 2.205 -4.373 1.00 0.00 H new ATOM 0 HG SER A 29 12.067 2.642 -6.057 1.00 0.00 H new ATOM 393 N MET A 30 7.832 3.476 -3.484 1.00 0.00 N ATOM 394 CA MET A 30 6.788 2.950 -2.612 1.00 0.00 C ATOM 395 C MET A 30 5.658 2.331 -3.430 1.00 0.00 C ATOM 396 O MET A 30 5.384 2.760 -4.551 1.00 0.00 O ATOM 397 CB MET A 30 6.235 4.060 -1.716 1.00 0.00 C ATOM 398 CG MET A 30 7.224 4.542 -0.667 1.00 0.00 C ATOM 399 SD MET A 30 6.433 5.482 0.653 1.00 0.00 S ATOM 400 CE MET A 30 6.065 4.177 1.824 1.00 0.00 C ATOM 0 H MET A 30 7.541 3.621 -4.451 1.00 0.00 H new ATOM 0 HA MET A 30 7.228 2.174 -1.987 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.938 4.904 -2.338 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.336 3.699 -1.217 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.740 3.683 -0.237 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.982 5.162 -1.146 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.054 4.309 2.210 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.141 3.210 1.327 1.00 0.00 H new ATOM 0 HE3 MET A 30 6.776 4.217 2.649 1.00 0.00 H new ATOM 410 N ILE A 31 5.007 1.322 -2.861 1.00 0.00 N ATOM 411 CA ILE A 31 3.907 0.646 -3.538 1.00 0.00 C ATOM 412 C ILE A 31 2.646 0.654 -2.680 1.00 0.00 C ATOM 413 O ILE A 31 2.679 0.283 -1.508 1.00 0.00 O ATOM 414 CB ILE A 31 4.269 -0.810 -3.884 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.805 -1.534 -2.647 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.291 -0.848 -5.011 1.00 0.00 C ATOM 417 CD1 ILE A 31 4.945 -3.028 -2.835 1.00 0.00 C ATOM 0 H ILE A 31 5.222 0.955 -1.934 1.00 0.00 H new ATOM 0 HA ILE A 31 3.720 1.195 -4.461 1.00 0.00 H new ATOM 0 HB ILE A 31 3.367 -1.323 -4.219 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.777 -1.116 -2.384 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.138 -1.343 -1.806 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.537 -1.884 -5.244 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.875 -0.366 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.194 -0.322 -4.701 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.330 -3.476 -1.919 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.971 -3.458 -3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.635 -3.228 -3.654 1.00 0.00 H new ATOM 429 N GLN A 32 1.535 1.078 -3.275 1.00 0.00 N ATOM 430 CA GLN A 32 0.263 1.133 -2.565 1.00 0.00 C ATOM 431 C GLN A 32 -0.404 -0.239 -2.535 1.00 0.00 C ATOM 432 O GLN A 32 -0.283 -1.020 -3.480 1.00 0.00 O ATOM 433 CB GLN A 32 -0.669 2.152 -3.224 1.00 0.00 C ATOM 434 CG GLN A 32 -2.096 2.096 -2.704 1.00 0.00 C ATOM 435 CD GLN A 32 -2.238 2.702 -1.322 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.588 2.267 -0.370 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.091 3.713 -1.203 1.00 0.00 N ATOM 0 H GLN A 32 1.491 1.388 -4.246 1.00 0.00 H new ATOM 0 HA GLN A 32 0.461 1.443 -1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.271 3.154 -3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.676 1.982 -4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.752 2.623 -3.397 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.428 1.058 -2.677 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.609 4.042 -2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.228 4.161 -0.297 1.00 0.00 H new ATOM 446 N CYS A 33 -1.106 -0.526 -1.445 1.00 0.00 N ATOM 447 CA CYS A 33 -1.792 -1.803 -1.291 1.00 0.00 C ATOM 448 C CYS A 33 -3.058 -1.847 -2.141 1.00 0.00 C ATOM 449 O CYS A 33 -3.607 -0.809 -2.508 1.00 0.00 O ATOM 450 CB CYS A 33 -2.142 -2.044 0.179 1.00 0.00 C ATOM 451 SG CYS A 33 -2.586 -3.768 0.565 1.00 0.00 S ATOM 0 H CYS A 33 -1.215 0.109 -0.654 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.120 -2.591 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.292 -1.752 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.974 -1.396 0.454 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.032 -4.118 1.688 1.00 0.00 H new ATOM 456 N GLU A 34 -3.516 -3.057 -2.448 1.00 0.00 N ATOM 457 CA GLU A 34 -4.718 -3.235 -3.255 1.00 0.00 C ATOM 458 C GLU A 34 -5.974 -3.017 -2.416 1.00 0.00 C ATOM 459 O GLU A 34 -6.837 -2.213 -2.769 1.00 0.00 O ATOM 460 CB GLU A 34 -4.740 -4.635 -3.873 1.00 0.00 C ATOM 461 CG GLU A 34 -3.988 -4.731 -5.189 1.00 0.00 C ATOM 462 CD GLU A 34 -3.867 -6.158 -5.689 1.00 0.00 C ATOM 463 OE1 GLU A 34 -2.950 -6.872 -5.232 1.00 0.00 O ATOM 464 OE2 GLU A 34 -4.690 -6.560 -6.538 1.00 0.00 O ATOM 0 H GLU A 34 -3.074 -3.927 -2.151 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.703 -2.493 -4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.308 -5.342 -3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.775 -4.936 -4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.499 -4.129 -5.940 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.991 -4.307 -5.065 1.00 0.00 H new ATOM 471 N ASP A 35 -6.069 -3.740 -1.306 1.00 0.00 N ATOM 472 CA ASP A 35 -7.218 -3.626 -0.416 1.00 0.00 C ATOM 473 C ASP A 35 -7.677 -2.175 -0.303 1.00 0.00 C ATOM 474 O ASP A 35 -6.871 -1.249 -0.211 1.00 0.00 O ATOM 475 CB ASP A 35 -6.874 -4.174 0.970 1.00 0.00 C ATOM 476 CG ASP A 35 -8.075 -4.783 1.667 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.769 -5.609 1.039 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.319 -4.433 2.840 1.00 0.00 O ATOM 0 H ASP A 35 -5.364 -4.411 -1.001 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.033 -4.214 -0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.092 -4.927 0.876 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.470 -3.370 1.585 1.00 0.00 H new ATOM 483 N PRO A 36 -9.003 -1.971 -0.311 1.00 0.00 N ATOM 484 CA PRO A 36 -9.598 -0.635 -0.211 1.00 0.00 C ATOM 485 C PRO A 36 -9.413 -0.020 1.172 1.00 0.00 C ATOM 486 O PRO A 36 -8.945 1.112 1.300 1.00 0.00 O ATOM 487 CB PRO A 36 -11.082 -0.887 -0.490 1.00 0.00 C ATOM 488 CG PRO A 36 -11.304 -2.309 -0.104 1.00 0.00 C ATOM 489 CD PRO A 36 -10.022 -3.028 -0.417 1.00 0.00 C ATOM 0 HA PRO A 36 -9.134 0.071 -0.900 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.714 -0.216 0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.321 -0.720 -1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.550 -2.392 0.955 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.138 -2.738 -0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.834 -3.839 0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.042 -3.469 -1.414 1.00 0.00 H new ATOM 497 N ARG A 37 -9.782 -0.772 2.203 1.00 0.00 N ATOM 498 CA ARG A 37 -9.657 -0.299 3.577 1.00 0.00 C ATOM 499 C ARG A 37 -8.191 -0.107 3.954 1.00 0.00 C ATOM 500 O ARG A 37 -7.832 0.867 4.617 1.00 0.00 O ATOM 501 CB ARG A 37 -10.318 -1.286 4.541 1.00 0.00 C ATOM 502 CG ARG A 37 -9.809 -2.711 4.397 1.00 0.00 C ATOM 503 CD ARG A 37 -10.584 -3.672 5.285 1.00 0.00 C ATOM 504 NE ARG A 37 -10.473 -3.322 6.698 1.00 0.00 N ATOM 505 CZ ARG A 37 -11.113 -3.967 7.667 1.00 0.00 C ATOM 506 NH1 ARG A 37 -11.903 -4.991 7.377 1.00 0.00 N ATOM 507 NH2 ARG A 37 -10.961 -3.588 8.930 1.00 0.00 N ATOM 0 H ARG A 37 -10.170 -1.711 2.114 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.163 0.664 3.651 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.149 -0.950 5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.395 -1.276 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.895 -3.026 3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.751 -2.748 4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.634 -3.669 4.992 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -10.213 -4.686 5.132 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.871 -2.540 6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.021 -5.286 6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.393 -5.484 8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.353 -2.801 9.157 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.453 -4.083 9.674 1.00 0.00 H new ATOM 521 N CYS A 38 -7.349 -1.042 3.529 1.00 0.00 N ATOM 522 CA CYS A 38 -5.922 -0.977 3.822 1.00 0.00 C ATOM 523 C CYS A 38 -5.279 0.224 3.134 1.00 0.00 C ATOM 524 O CYS A 38 -4.833 1.165 3.792 1.00 0.00 O ATOM 525 CB CYS A 38 -5.229 -2.266 3.375 1.00 0.00 C ATOM 526 SG CYS A 38 -3.652 -2.595 4.225 1.00 0.00 S ATOM 0 H CYS A 38 -7.630 -1.855 2.980 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.803 -0.863 4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.903 -3.106 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.047 -2.215 2.302 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.460 -3.878 4.303 1.00 0.00 H new ATOM 531 N HIS A 39 -5.236 0.185 1.806 1.00 0.00 N ATOM 532 CA HIS A 39 -4.648 1.270 1.028 1.00 0.00 C ATOM 533 C HIS A 39 -3.409 1.827 1.722 1.00 0.00 C ATOM 534 O HIS A 39 -3.288 3.035 1.923 1.00 0.00 O ATOM 535 CB HIS A 39 -5.672 2.385 0.815 1.00 0.00 C ATOM 536 CG HIS A 39 -6.580 2.150 -0.353 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.801 2.774 -0.494 1.00 0.00 N ATOM 538 CD2 HIS A 39 -6.437 1.355 -1.439 1.00 0.00 C ATOM 539 CE1 HIS A 39 -8.371 2.371 -1.616 1.00 0.00 C ATOM 540 NE2 HIS A 39 -7.564 1.511 -2.209 1.00 0.00 N ATOM 0 H HIS A 39 -5.601 -0.586 1.246 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.350 0.870 0.059 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.274 2.491 1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.145 3.328 0.671 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.594 0.717 -1.659 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.334 2.691 -1.985 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.747 1.039 -3.095 1.00 0.00 H new ATOM 549 N VAL A 40 -2.491 0.937 2.086 1.00 0.00 N ATOM 550 CA VAL A 40 -1.260 1.340 2.757 1.00 0.00 C ATOM 551 C VAL A 40 -0.053 1.163 1.844 1.00 0.00 C ATOM 552 O VAL A 40 0.017 0.209 1.068 1.00 0.00 O ATOM 553 CB VAL A 40 -1.036 0.532 4.049 1.00 0.00 C ATOM 554 CG1 VAL A 40 -2.200 0.723 5.009 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.836 -0.942 3.728 1.00 0.00 C ATOM 0 H VAL A 40 -2.576 -0.067 1.928 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.368 2.395 3.010 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.132 0.901 4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.023 0.144 5.915 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.291 1.779 5.265 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.121 0.383 4.536 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.679 -1.498 4.653 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.720 -1.327 3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.034 -1.059 3.082 1.00 0.00 H new ATOM 565 N TRP A 41 0.896 2.087 1.941 1.00 0.00 N ATOM 566 CA TRP A 41 2.102 2.033 1.123 1.00 0.00 C ATOM 567 C TRP A 41 3.205 1.253 1.830 1.00 0.00 C ATOM 568 O TRP A 41 3.311 1.284 3.056 1.00 0.00 O ATOM 569 CB TRP A 41 2.588 3.447 0.800 1.00 0.00 C ATOM 570 CG TRP A 41 1.574 4.269 0.062 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.365 4.694 0.533 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.682 4.761 -1.278 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.285 5.423 -0.434 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.502 5.479 -1.554 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.661 4.668 -2.270 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.276 6.097 -2.781 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.436 5.282 -3.488 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.252 5.989 -3.734 1.00 0.00 C ATOM 0 H TRP A 41 0.854 2.883 2.578 1.00 0.00 H new ATOM 0 HA TRP A 41 1.857 1.519 0.193 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.851 3.954 1.728 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.498 3.383 0.203 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.023 4.488 1.520 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.205 5.853 -0.334 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.577 4.126 -2.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.636 6.642 -2.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.186 5.215 -4.263 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.106 6.459 -4.696 1.00 0.00 H new ATOM 589 N GLN A 42 4.023 0.554 1.050 1.00 0.00 N ATOM 590 CA GLN A 42 5.118 -0.235 1.604 1.00 0.00 C ATOM 591 C GLN A 42 6.386 -0.063 0.775 1.00 0.00 C ATOM 592 O GLN A 42 6.382 -0.278 -0.438 1.00 0.00 O ATOM 593 CB GLN A 42 4.730 -1.713 1.663 1.00 0.00 C ATOM 594 CG GLN A 42 3.420 -1.970 2.392 1.00 0.00 C ATOM 595 CD GLN A 42 3.609 -2.145 3.886 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.024 -1.415 4.687 1.00 0.00 O ATOM 597 NE2 GLN A 42 4.428 -3.117 4.270 1.00 0.00 N ATOM 0 H GLN A 42 3.949 0.518 0.033 1.00 0.00 H new ATOM 0 HA GLN A 42 5.315 0.122 2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.653 -2.101 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.526 -2.270 2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.738 -1.139 2.211 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.949 -2.864 1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.892 -3.698 3.572 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.593 -3.282 5.263 1.00 0.00 H new ATOM 606 N HIS A 43 7.471 0.327 1.437 1.00 0.00 N ATOM 607 CA HIS A 43 8.748 0.528 0.761 1.00 0.00 C ATOM 608 C HIS A 43 9.019 -0.597 -0.234 1.00 0.00 C ATOM 609 O HIS A 43 8.949 -1.777 0.113 1.00 0.00 O ATOM 610 CB HIS A 43 9.883 0.606 1.782 1.00 0.00 C ATOM 611 CG HIS A 43 9.737 1.734 2.755 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.003 1.606 4.102 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.350 3.018 2.571 1.00 0.00 C ATOM 614 CE1 HIS A 43 9.785 2.761 4.704 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.389 3.636 3.797 1.00 0.00 N ATOM 0 H HIS A 43 7.491 0.510 2.440 1.00 0.00 H new ATOM 0 HA HIS A 43 8.697 1.469 0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 43 9.931 -0.334 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.830 0.714 1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.064 3.472 1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.909 2.957 5.759 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.151 4.611 3.978 1.00 0.00 H new ATOM 623 N VAL A 44 9.328 -0.225 -1.472 1.00 0.00 N ATOM 624 CA VAL A 44 9.610 -1.202 -2.517 1.00 0.00 C ATOM 625 C VAL A 44 10.805 -2.073 -2.146 1.00 0.00 C ATOM 626 O VAL A 44 10.814 -3.275 -2.407 1.00 0.00 O ATOM 627 CB VAL A 44 9.888 -0.515 -3.867 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.438 -1.516 -4.872 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.625 0.147 -4.398 1.00 0.00 C ATOM 0 H VAL A 44 9.389 0.747 -1.776 1.00 0.00 H new ATOM 0 HA VAL A 44 8.723 -1.829 -2.613 1.00 0.00 H new ATOM 0 HB VAL A 44 10.639 0.259 -3.713 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.628 -1.013 -5.820 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.368 -1.939 -4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.712 -2.315 -5.025 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.840 0.628 -5.352 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.850 -0.607 -4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.279 0.895 -3.685 1.00 0.00 H new ATOM 639 N GLY A 45 11.813 -1.458 -1.535 1.00 0.00 N ATOM 640 CA GLY A 45 12.999 -2.192 -1.138 1.00 0.00 C ATOM 641 C GLY A 45 12.824 -2.902 0.190 1.00 0.00 C ATOM 642 O GLY A 45 13.798 -3.160 0.898 1.00 0.00 O ATOM 0 H GLY A 45 11.829 -0.464 -1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.245 -2.923 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 45 13.842 -1.505 -1.071 1.00 0.00 H new ATOM 646 N CYS A 46 11.579 -3.218 0.531 1.00 0.00 N ATOM 647 CA CYS A 46 11.279 -3.900 1.783 1.00 0.00 C ATOM 648 C CYS A 46 10.531 -5.206 1.526 1.00 0.00 C ATOM 649 O CYS A 46 10.973 -6.279 1.937 1.00 0.00 O ATOM 650 CB CYS A 46 10.448 -2.995 2.695 1.00 0.00 C ATOM 651 SG CYS A 46 11.440 -1.920 3.780 1.00 0.00 S ATOM 0 H CYS A 46 10.762 -3.012 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 46 12.223 -4.133 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.800 -2.372 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.799 -3.616 3.312 1.00 0.00 H new ATOM 0 HG CYS A 46 10.876 -1.845 4.949 1.00 0.00 H new ATOM 656 N VAL A 47 9.395 -5.106 0.844 1.00 0.00 N ATOM 657 CA VAL A 47 8.586 -6.277 0.530 1.00 0.00 C ATOM 658 C VAL A 47 8.988 -6.880 -0.812 1.00 0.00 C ATOM 659 O VAL A 47 9.241 -8.080 -0.913 1.00 0.00 O ATOM 660 CB VAL A 47 7.085 -5.931 0.496 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.623 -5.423 1.853 1.00 0.00 C ATOM 662 CG2 VAL A 47 6.801 -4.905 -0.591 1.00 0.00 C ATOM 0 H VAL A 47 9.014 -4.225 0.498 1.00 0.00 H new ATOM 0 HA VAL A 47 8.765 -7.006 1.321 1.00 0.00 H new ATOM 0 HB VAL A 47 6.526 -6.837 0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.560 -5.184 1.809 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.791 -6.193 2.606 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.186 -4.528 2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.736 -4.672 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.370 -3.997 -0.392 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.093 -5.311 -1.560 1.00 0.00 H new ATOM 672 N ILE A 48 9.045 -6.038 -1.838 1.00 0.00 N ATOM 673 CA ILE A 48 9.417 -6.487 -3.174 1.00 0.00 C ATOM 674 C ILE A 48 10.845 -7.022 -3.195 1.00 0.00 C ATOM 675 O ILE A 48 11.765 -6.389 -2.675 1.00 0.00 O ATOM 676 CB ILE A 48 9.292 -5.351 -4.206 1.00 0.00 C ATOM 677 CG1 ILE A 48 7.905 -4.710 -4.124 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.556 -5.877 -5.608 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.790 -5.621 -4.588 1.00 0.00 C ATOM 0 H ILE A 48 8.838 -5.041 -1.770 1.00 0.00 H new ATOM 0 HA ILE A 48 8.727 -7.287 -3.442 1.00 0.00 H new ATOM 0 HB ILE A 48 10.038 -4.590 -3.979 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.713 -4.409 -3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.897 -3.802 -4.728 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.464 -5.062 -6.326 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.563 -6.292 -5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.831 -6.655 -5.847 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.836 -5.101 -4.502 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.958 -5.901 -5.628 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.771 -6.518 -3.969 1.00 0.00 H new ATOM 850 N LEU A 60 7.260 -2.842 -12.072 1.00 0.00 N ATOM 851 CA LEU A 60 6.707 -3.179 -10.765 1.00 0.00 C ATOM 852 C LEU A 60 5.408 -3.966 -10.909 1.00 0.00 C ATOM 853 O LEU A 60 4.685 -3.841 -11.898 1.00 0.00 O ATOM 854 CB LEU A 60 6.458 -1.908 -9.951 1.00 0.00 C ATOM 855 CG LEU A 60 7.697 -1.082 -9.601 1.00 0.00 C ATOM 856 CD1 LEU A 60 7.299 0.319 -9.164 1.00 0.00 C ATOM 857 CD2 LEU A 60 8.507 -1.771 -8.513 1.00 0.00 C ATOM 0 HA LEU A 60 7.432 -3.802 -10.242 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.768 -1.273 -10.507 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.958 -2.187 -9.024 1.00 0.00 H new ATOM 0 HG LEU A 60 8.319 -1.000 -10.493 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.194 0.892 -8.919 1.00 0.00 H new ATOM 0 HD12 LEU A 60 6.762 0.814 -9.973 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.656 0.257 -8.286 1.00 0.00 H new ATOM 0 HD21 LEU A 60 9.385 -1.169 -8.277 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.893 -1.884 -7.619 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.824 -2.754 -8.863 1.00 0.00 H new ATOM 869 N PRO A 61 5.103 -4.795 -9.900 1.00 0.00 N ATOM 870 CA PRO A 61 3.888 -5.616 -9.890 1.00 0.00 C ATOM 871 C PRO A 61 2.625 -4.780 -9.716 1.00 0.00 C ATOM 872 O PRO A 61 2.444 -4.118 -8.695 1.00 0.00 O ATOM 873 CB PRO A 61 4.092 -6.536 -8.684 1.00 0.00 C ATOM 874 CG PRO A 61 5.015 -5.785 -7.787 1.00 0.00 C ATOM 875 CD PRO A 61 5.919 -4.994 -8.691 1.00 0.00 C ATOM 0 HA PRO A 61 3.748 -6.149 -10.831 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.146 -6.753 -8.187 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.522 -7.492 -8.983 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.460 -5.127 -7.118 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.590 -6.466 -7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 61 6.207 -4.044 -8.240 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.839 -5.535 -8.912 1.00 0.00 H new ATOM 883 N GLU A 62 1.753 -4.817 -10.719 1.00 0.00 N ATOM 884 CA GLU A 62 0.507 -4.062 -10.675 1.00 0.00 C ATOM 885 C GLU A 62 -0.247 -4.331 -9.376 1.00 0.00 C ATOM 886 O GLU A 62 -0.435 -3.432 -8.557 1.00 0.00 O ATOM 887 CB GLU A 62 -0.375 -4.421 -11.873 1.00 0.00 C ATOM 888 CG GLU A 62 -1.390 -3.347 -12.226 1.00 0.00 C ATOM 889 CD GLU A 62 -2.310 -3.010 -11.068 1.00 0.00 C ATOM 890 OE1 GLU A 62 -2.874 -3.947 -10.466 1.00 0.00 O ATOM 891 OE2 GLU A 62 -2.465 -1.809 -10.764 1.00 0.00 O ATOM 0 H GLU A 62 1.887 -5.361 -11.571 1.00 0.00 H new ATOM 0 HA GLU A 62 0.753 -3.001 -10.719 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.261 -4.607 -12.739 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.902 -5.351 -11.660 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.865 -2.446 -12.542 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.987 -3.682 -13.074 1.00 0.00 H new ATOM 898 N SER A 63 -0.677 -5.576 -9.195 1.00 0.00 N ATOM 899 CA SER A 63 -1.414 -5.964 -7.998 1.00 0.00 C ATOM 900 C SER A 63 -0.462 -6.440 -6.904 1.00 0.00 C ATOM 901 O SER A 63 0.295 -7.392 -7.095 1.00 0.00 O ATOM 902 CB SER A 63 -2.421 -7.067 -8.329 1.00 0.00 C ATOM 903 OG SER A 63 -3.520 -6.551 -9.061 1.00 0.00 O ATOM 0 H SER A 63 -0.528 -6.333 -9.862 1.00 0.00 H new ATOM 0 HA SER A 63 -1.951 -5.089 -7.632 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.930 -7.850 -8.907 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.778 -7.527 -7.407 1.00 0.00 H new ATOM 0 HG SER A 63 -4.271 -6.388 -8.452 1.00 0.00 H new ATOM 909 N PHE A 64 -0.507 -5.770 -5.758 1.00 0.00 N ATOM 910 CA PHE A 64 0.352 -6.122 -4.633 1.00 0.00 C ATOM 911 C PHE A 64 -0.410 -6.018 -3.314 1.00 0.00 C ATOM 912 O PHE A 64 -1.377 -5.264 -3.201 1.00 0.00 O ATOM 913 CB PHE A 64 1.581 -5.212 -4.598 1.00 0.00 C ATOM 914 CG PHE A 64 2.283 -5.205 -3.270 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.157 -6.224 -2.927 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.069 -4.178 -2.364 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.805 -6.219 -1.706 1.00 0.00 C ATOM 918 CE2 PHE A 64 2.714 -4.168 -1.142 1.00 0.00 C ATOM 919 CZ PHE A 64 3.583 -5.191 -0.812 1.00 0.00 C ATOM 0 H PHE A 64 -1.129 -4.980 -5.583 1.00 0.00 H new ATOM 0 HA PHE A 64 0.677 -7.154 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.282 -5.532 -5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.277 -4.195 -4.845 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.334 -7.032 -3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.390 -3.377 -2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.485 -7.019 -1.452 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.539 -3.361 -0.445 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.087 -5.186 0.143 1.00 0.00 H new ATOM 929 N TYR A 65 0.033 -6.781 -2.321 1.00 0.00 N ATOM 930 CA TYR A 65 -0.607 -6.777 -1.011 1.00 0.00 C ATOM 931 C TYR A 65 0.432 -6.702 0.103 1.00 0.00 C ATOM 932 O TYR A 65 1.332 -7.538 0.187 1.00 0.00 O ATOM 933 CB TYR A 65 -1.467 -8.030 -0.838 1.00 0.00 C ATOM 934 CG TYR A 65 -2.839 -7.915 -1.463 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.795 -7.056 -0.934 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.180 -8.665 -2.582 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.050 -6.948 -1.502 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.431 -8.561 -3.157 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.363 -7.702 -2.613 1.00 0.00 C ATOM 940 OH TYR A 65 -6.612 -7.597 -3.182 1.00 0.00 O ATOM 0 H TYR A 65 0.832 -7.410 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.244 -5.895 -0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.947 -8.881 -1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.578 -8.240 0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.553 -6.463 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.454 -9.341 -3.009 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.782 -6.276 -1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.678 -9.149 -4.028 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.670 -8.194 -3.957 1.00 0.00 H new ATOM 950 N CYS A 66 0.300 -5.694 0.959 1.00 0.00 N ATOM 951 CA CYS A 66 1.226 -5.506 2.069 1.00 0.00 C ATOM 952 C CYS A 66 1.353 -6.785 2.893 1.00 0.00 C ATOM 953 O CYS A 66 0.757 -7.809 2.562 1.00 0.00 O ATOM 954 CB CYS A 66 0.757 -4.356 2.963 1.00 0.00 C ATOM 955 SG CYS A 66 -0.724 -4.738 3.951 1.00 0.00 S ATOM 0 H CYS A 66 -0.440 -4.994 0.905 1.00 0.00 H new ATOM 0 HA CYS A 66 2.204 -5.261 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.568 -4.079 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.550 -3.486 2.339 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.584 -3.770 3.837 1.00 0.00 H new ATOM 960 N GLU A 67 2.135 -6.716 3.966 1.00 0.00 N ATOM 961 CA GLU A 67 2.341 -7.868 4.835 1.00 0.00 C ATOM 962 C GLU A 67 1.096 -8.147 5.673 1.00 0.00 C ATOM 963 O GLU A 67 0.853 -9.282 6.083 1.00 0.00 O ATOM 964 CB GLU A 67 3.544 -7.635 5.752 1.00 0.00 C ATOM 965 CG GLU A 67 3.279 -6.630 6.860 1.00 0.00 C ATOM 966 CD GLU A 67 2.733 -7.279 8.118 1.00 0.00 C ATOM 967 OE1 GLU A 67 2.690 -8.526 8.172 1.00 0.00 O ATOM 968 OE2 GLU A 67 2.350 -6.539 9.048 1.00 0.00 O ATOM 0 H GLU A 67 2.636 -5.875 4.254 1.00 0.00 H new ATOM 0 HA GLU A 67 2.536 -8.736 4.205 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.840 -8.585 6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.386 -7.288 5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.204 -6.105 7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.571 -5.882 6.505 1.00 0.00 H new ATOM 975 N ILE A 68 0.313 -7.103 5.923 1.00 0.00 N ATOM 976 CA ILE A 68 -0.907 -7.236 6.710 1.00 0.00 C ATOM 977 C ILE A 68 -2.016 -7.897 5.900 1.00 0.00 C ATOM 978 O ILE A 68 -2.937 -8.495 6.458 1.00 0.00 O ATOM 979 CB ILE A 68 -1.402 -5.867 7.216 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.305 -5.170 8.023 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.659 -6.036 8.056 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.480 -3.670 8.111 1.00 0.00 C ATOM 0 H ILE A 68 0.501 -6.157 5.592 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.663 -7.865 7.566 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.645 -5.244 6.355 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.287 -5.585 9.031 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.662 -5.389 7.571 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.996 -5.061 8.406 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.441 -6.495 7.452 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.441 -6.674 8.913 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.333 -3.243 8.697 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.468 -3.243 7.108 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.432 -3.442 8.591 1.00 0.00 H new ATOM 994 N CYS A 69 -1.921 -7.788 4.579 1.00 0.00 N ATOM 995 CA CYS A 69 -2.915 -8.376 3.689 1.00 0.00 C ATOM 996 C CYS A 69 -2.481 -9.765 3.230 1.00 0.00 C ATOM 997 O CYS A 69 -3.301 -10.674 3.106 1.00 0.00 O ATOM 998 CB CYS A 69 -3.142 -7.473 2.475 1.00 0.00 C ATOM 999 SG CYS A 69 -4.227 -6.047 2.801 1.00 0.00 S ATOM 0 H CYS A 69 -1.165 -7.298 4.101 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.850 -8.471 4.242 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.177 -7.109 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.573 -8.067 1.669 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.837 -5.033 2.087 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.185 -9.920 2.980 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.640 -11.197 2.534 1.00 0.00 C ATOM 1006 C ARG A 70 -0.844 -12.275 3.595 1.00 0.00 C ATOM 1007 O ARG A 70 -0.988 -13.456 3.276 1.00 0.00 O ATOM 1008 CB ARG A 70 0.849 -11.057 2.213 1.00 0.00 C ATOM 1009 CG ARG A 70 1.756 -11.331 3.402 1.00 0.00 C ATOM 1010 CD ARG A 70 3.223 -11.280 3.005 1.00 0.00 C ATOM 1011 NE ARG A 70 3.685 -12.551 2.453 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.594 -12.869 1.166 1.00 0.00 C ATOM 1013 NH1 ARG A 70 3.062 -12.014 0.304 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.037 -14.045 0.740 1.00 0.00 N ATOM 0 H ARG A 70 -0.493 -9.177 3.079 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.172 -11.495 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.104 -11.744 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 70 1.040 -10.049 1.846 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.564 -10.597 4.185 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.525 -12.311 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.372 -10.490 2.269 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.826 -11.023 3.876 1.00 0.00 H new ATOM 0 HE ARG A 70 4.100 -13.231 3.090 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.721 -11.109 0.628 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.994 -12.261 -0.683 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.447 -14.705 1.400 1.00 0.00 H new ATOM 0 HH22 ARG A 70 3.967 -14.289 -0.248 1.00 0.00 H new ATOM 1028 N LEU A 71 -0.854 -11.861 4.857 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.040 -12.791 5.966 1.00 0.00 C ATOM 1030 C LEU A 71 -2.480 -13.289 6.024 1.00 0.00 C ATOM 1031 O LEU A 71 -2.733 -14.464 6.291 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.666 -12.119 7.288 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.793 -11.372 8.003 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.605 -12.327 8.864 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.229 -10.238 8.847 1.00 0.00 C ATOM 0 H LEU A 71 -0.736 -10.888 5.138 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.386 -13.648 5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.277 -12.881 7.963 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.146 -11.417 7.099 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.454 -10.944 7.250 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.402 -11.777 9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.040 -13.104 8.235 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.956 -12.785 9.610 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.045 -9.717 9.349 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.545 -10.644 9.592 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.693 -9.539 8.205 1.00 0.00 H new ATOM 1047 N THR A 72 -3.424 -12.387 5.770 1.00 0.00 N ATOM 1048 CA THR A 72 -4.839 -12.734 5.792 1.00 0.00 C ATOM 1049 C THR A 72 -5.224 -13.550 4.563 1.00 0.00 C ATOM 1050 O THR A 72 -5.670 -13.001 3.556 1.00 0.00 O ATOM 1051 CB THR A 72 -5.725 -11.476 5.857 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.416 -10.602 4.765 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.525 -10.740 7.173 1.00 0.00 C ATOM 0 H THR A 72 -3.233 -11.410 5.547 1.00 0.00 H new ATOM 0 HA THR A 72 -5.004 -13.332 6.688 1.00 0.00 H new ATOM 0 HB THR A 72 -6.767 -11.789 5.789 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.647 -10.955 4.271 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.161 -9.855 7.195 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.789 -11.398 8.001 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.482 -10.439 7.267 1.00 0.00 H new