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 -41:sc= -0.239 USER MOD Set 1.2: A 38 CYS SG : rot 150:sc= -1.35 USER MOD Set 1.3: A 66 CYS SG : rot -121:sc= -0.657 USER MOD Set 1.4: A 69 CYS SG : rot 145:sc= 0.795 USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0.151 USER MOD Set 2.2: A 21 CYS SG : rot -84:sc= -0.663 USER MOD Set 2.3: A 27 THR OG1 : rot 70:sc= 0.541 USER MOD Set 2.4: A 43 HIS : no HD1:sc= -2.87 K(o=-3.5,f=-6.8!) USER MOD Set 2.5: A 46 CYS SG : rot -164:sc= -0.628 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.75) USER MOD Single : A 24 SER OG : rot 37:sc= -0.0565! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -125:sc= -0.0813 (180deg=-1.35) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 39 HIS : no HD1:sc= -3.51! C(o=-3.5!,f=-4.1!) USER MOD Single : A 42 GLN : amide:sc= -5.41! C(o=-5.4!,f=-9.6!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 51:sc= 0.307 USER MOD Single : A 72 THR OG1 : rot 43:sc= 0.787 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -0.318 5.163 4.548 1.00 0.00 N ATOM 193 CA LYS A 16 -0.247 4.634 5.905 1.00 0.00 C ATOM 194 C LYS A 16 1.179 4.223 6.255 1.00 0.00 C ATOM 195 O LYS A 16 1.566 4.218 7.424 1.00 0.00 O ATOM 196 CB LYS A 16 -1.187 3.436 6.057 1.00 0.00 C ATOM 197 CG LYS A 16 -1.039 2.712 7.384 1.00 0.00 C ATOM 198 CD LYS A 16 -1.898 3.347 8.465 1.00 0.00 C ATOM 199 CE LYS A 16 -3.323 2.818 8.427 1.00 0.00 C ATOM 200 NZ LYS A 16 -4.034 3.046 9.716 1.00 0.00 N ATOM 0 HA LYS A 16 -0.558 5.421 6.592 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.217 3.777 5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.000 2.732 5.246 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.320 1.666 7.262 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.006 2.727 7.693 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.461 3.147 9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.907 4.429 8.335 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.870 3.305 7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.309 1.751 8.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.002 2.671 9.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.527 2.560 10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.071 4.066 9.917 1.00 0.00 H new ATOM 214 N VAL A 17 1.959 3.879 5.235 1.00 0.00 N ATOM 215 CA VAL A 17 3.343 3.469 5.434 1.00 0.00 C ATOM 216 C VAL A 17 3.455 2.434 6.548 1.00 0.00 C ATOM 217 O VAL A 17 4.346 2.510 7.394 1.00 0.00 O ATOM 218 CB VAL A 17 4.242 4.672 5.776 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.710 4.294 5.657 1.00 0.00 C ATOM 220 CG2 VAL A 17 3.913 5.854 4.876 1.00 0.00 C ATOM 0 H VAL A 17 1.655 3.876 4.261 1.00 0.00 H new ATOM 0 HA VAL A 17 3.680 3.028 4.496 1.00 0.00 H new ATOM 0 HB VAL A 17 4.050 4.965 6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.329 5.157 5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.933 3.480 6.346 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.922 3.974 4.637 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.557 6.696 5.131 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.075 5.575 3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.870 6.139 5.017 1.00 0.00 H new ATOM 230 N ARG A 18 2.544 1.465 6.541 1.00 0.00 N ATOM 231 CA ARG A 18 2.540 0.414 7.552 1.00 0.00 C ATOM 232 C ARG A 18 3.526 -0.692 7.190 1.00 0.00 C ATOM 233 O ARG A 18 3.296 -1.865 7.486 1.00 0.00 O ATOM 234 CB ARG A 18 1.134 -0.170 7.704 1.00 0.00 C ATOM 235 CG ARG A 18 0.712 -0.375 9.149 1.00 0.00 C ATOM 236 CD ARG A 18 0.597 0.949 9.889 1.00 0.00 C ATOM 237 NE ARG A 18 0.854 0.801 11.319 1.00 0.00 N ATOM 238 CZ ARG A 18 0.642 1.766 12.207 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.171 2.941 11.814 1.00 0.00 N ATOM 240 NH2 ARG A 18 0.900 1.555 13.492 1.00 0.00 N ATOM 0 H ARG A 18 1.800 1.386 5.847 1.00 0.00 H new ATOM 0 HA ARG A 18 2.848 0.855 8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.420 0.494 7.217 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.089 -1.126 7.182 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.246 -0.894 9.179 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.437 -1.013 9.654 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.303 1.663 9.466 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.401 1.362 9.741 1.00 0.00 H new ATOM 0 HE ARG A 18 1.216 -0.092 11.654 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.030 3.106 10.828 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.009 3.680 12.498 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.261 0.652 13.798 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.737 2.296 14.173 1.00 0.00 H new ATOM 254 N CYS A 19 4.624 -0.312 6.546 1.00 0.00 N ATOM 255 CA CYS A 19 5.645 -1.270 6.142 1.00 0.00 C ATOM 256 C CYS A 19 6.061 -2.150 7.317 1.00 0.00 C ATOM 257 O CYS A 19 5.691 -1.891 8.463 1.00 0.00 O ATOM 258 CB CYS A 19 6.867 -0.540 5.581 1.00 0.00 C ATOM 259 SG CYS A 19 7.866 -1.538 4.430 1.00 0.00 S ATOM 0 H CYS A 19 4.829 0.654 6.292 1.00 0.00 H new ATOM 0 HA CYS A 19 5.222 -1.907 5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.534 0.362 5.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.498 -0.221 6.410 1.00 0.00 H new ATOM 0 HG CYS A 19 8.875 -0.834 4.008 1.00 0.00 H new ATOM 264 N VAL A 20 6.833 -3.192 7.026 1.00 0.00 N ATOM 265 CA VAL A 20 7.300 -4.110 8.057 1.00 0.00 C ATOM 266 C VAL A 20 8.547 -3.570 8.749 1.00 0.00 C ATOM 267 O VAL A 20 8.645 -3.585 9.977 1.00 0.00 O ATOM 268 CB VAL A 20 7.613 -5.501 7.472 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.347 -6.150 6.933 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.672 -5.395 6.386 1.00 0.00 C ATOM 0 H VAL A 20 7.148 -3.421 6.083 1.00 0.00 H new ATOM 0 HA VAL A 20 6.494 -4.204 8.785 1.00 0.00 H new ATOM 0 HB VAL A 20 8.005 -6.133 8.269 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.587 -7.131 6.524 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.623 -6.261 7.740 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.923 -5.524 6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.881 -6.386 5.984 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.310 -4.748 5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.585 -4.975 6.808 1.00 0.00 H new ATOM 280 N CYS A 21 9.498 -3.093 7.954 1.00 0.00 N ATOM 281 CA CYS A 21 10.740 -2.548 8.489 1.00 0.00 C ATOM 282 C CYS A 21 10.477 -1.734 9.752 1.00 0.00 C ATOM 283 O CYS A 21 11.311 -1.681 10.655 1.00 0.00 O ATOM 284 CB CYS A 21 11.431 -1.674 7.440 1.00 0.00 C ATOM 285 SG CYS A 21 10.497 -0.176 6.989 1.00 0.00 S ATOM 0 H CYS A 21 9.433 -3.073 6.936 1.00 0.00 H new ATOM 0 HA CYS A 21 11.393 -3.382 8.745 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.411 -1.379 7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.600 -2.268 6.542 1.00 0.00 H new ATOM 0 HG CYS A 21 9.615 -0.472 6.081 1.00 0.00 H new ATOM 290 N GLY A 22 9.310 -1.099 9.809 1.00 0.00 N ATOM 291 CA GLY A 22 8.957 -0.296 10.965 1.00 0.00 C ATOM 292 C GLY A 22 9.562 1.092 10.913 1.00 0.00 C ATOM 293 O GLY A 22 9.841 1.694 11.949 1.00 0.00 O ATOM 0 H GLY A 22 8.603 -1.127 9.075 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.872 -0.214 11.029 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.292 -0.801 11.871 1.00 0.00 H new ATOM 297 N ASN A 23 9.767 1.602 9.702 1.00 0.00 N ATOM 298 CA ASN A 23 10.345 2.928 9.519 1.00 0.00 C ATOM 299 C ASN A 23 9.255 3.994 9.461 1.00 0.00 C ATOM 300 O ASN A 23 9.482 5.150 9.818 1.00 0.00 O ATOM 301 CB ASN A 23 11.183 2.970 8.240 1.00 0.00 C ATOM 302 CG ASN A 23 12.571 2.391 8.439 1.00 0.00 C ATOM 303 OD1 ASN A 23 12.755 1.436 9.193 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.556 2.970 7.762 1.00 0.00 N ATOM 0 H ASN A 23 9.541 1.117 8.834 1.00 0.00 H new ATOM 0 HA ASN A 23 10.988 3.137 10.374 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.670 2.415 7.454 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.268 4.002 7.898 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.511 2.625 7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.357 3.760 7.148 1.00 0.00 H new ATOM 311 N SER A 24 8.070 3.596 9.008 1.00 0.00 N ATOM 312 CA SER A 24 6.944 4.517 8.899 1.00 0.00 C ATOM 313 C SER A 24 7.362 5.804 8.195 1.00 0.00 C ATOM 314 O SER A 24 6.809 6.875 8.452 1.00 0.00 O ATOM 315 CB SER A 24 6.387 4.840 10.287 1.00 0.00 C ATOM 316 OG SER A 24 7.428 4.951 11.242 1.00 0.00 O ATOM 0 H SER A 24 7.865 2.642 8.711 1.00 0.00 H new ATOM 0 HA SER A 24 6.167 4.034 8.306 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.824 5.773 10.248 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.690 4.060 10.593 1.00 0.00 H new ATOM 0 HG SER A 24 8.209 5.374 10.827 1.00 0.00 H new ATOM 322 N LEU A 25 8.342 5.693 7.305 1.00 0.00 N ATOM 323 CA LEU A 25 8.835 6.847 6.561 1.00 0.00 C ATOM 324 C LEU A 25 8.561 6.691 5.069 1.00 0.00 C ATOM 325 O LEU A 25 8.204 5.610 4.604 1.00 0.00 O ATOM 326 CB LEU A 25 10.335 7.029 6.800 1.00 0.00 C ATOM 327 CG LEU A 25 11.262 6.231 5.882 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.377 6.904 4.523 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.636 6.073 6.518 1.00 0.00 C ATOM 0 H LEU A 25 8.811 4.815 7.081 1.00 0.00 H new ATOM 0 HA LEU A 25 8.306 7.731 6.917 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.574 8.087 6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.554 6.755 7.832 1.00 0.00 H new ATOM 0 HG LEU A 25 10.833 5.239 5.739 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.041 6.322 3.884 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.391 6.965 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.782 7.908 4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.282 5.503 5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.072 7.057 6.692 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.539 5.546 7.467 1.00 0.00 H new ATOM 341 N GLU A 26 8.733 7.779 4.324 1.00 0.00 N ATOM 342 CA GLU A 26 8.505 7.762 2.884 1.00 0.00 C ATOM 343 C GLU A 26 9.823 7.884 2.123 1.00 0.00 C ATOM 344 O GLU A 26 10.716 8.632 2.522 1.00 0.00 O ATOM 345 CB GLU A 26 7.563 8.898 2.481 1.00 0.00 C ATOM 346 CG GLU A 26 6.132 8.698 2.950 1.00 0.00 C ATOM 347 CD GLU A 26 5.350 9.996 3.008 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.831 10.951 3.653 1.00 0.00 O ATOM 349 OE2 GLU A 26 4.257 10.057 2.406 1.00 0.00 O ATOM 0 H GLU A 26 9.029 8.682 4.694 1.00 0.00 H new ATOM 0 HA GLU A 26 8.044 6.809 2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.942 9.835 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.570 8.997 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.627 8.004 2.278 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.138 8.238 3.938 1.00 0.00 H new ATOM 356 N THR A 27 9.936 7.143 1.025 1.00 0.00 N ATOM 357 CA THR A 27 11.143 7.166 0.209 1.00 0.00 C ATOM 358 C THR A 27 10.833 7.598 -1.220 1.00 0.00 C ATOM 359 O THR A 27 9.679 7.855 -1.564 1.00 0.00 O ATOM 360 CB THR A 27 11.828 5.787 0.179 1.00 0.00 C ATOM 361 OG1 THR A 27 10.905 4.792 -0.279 1.00 0.00 O ATOM 362 CG2 THR A 27 12.344 5.409 1.559 1.00 0.00 C ATOM 0 H THR A 27 9.206 6.520 0.681 1.00 0.00 H new ATOM 0 HA THR A 27 11.819 7.889 0.666 1.00 0.00 H new ATOM 0 HB THR A 27 12.674 5.841 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.725 4.927 -1.233 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.824 4.431 1.513 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.067 6.153 1.893 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.511 5.372 2.261 1.00 0.00 H new ATOM 370 N ASP A 28 11.869 7.675 -2.047 1.00 0.00 N ATOM 371 CA ASP A 28 11.706 8.074 -3.441 1.00 0.00 C ATOM 372 C ASP A 28 10.672 7.198 -4.140 1.00 0.00 C ATOM 373 O ASP A 28 9.827 7.692 -4.886 1.00 0.00 O ATOM 374 CB ASP A 28 13.045 7.991 -4.177 1.00 0.00 C ATOM 375 CG ASP A 28 13.840 9.278 -4.079 1.00 0.00 C ATOM 376 OD1 ASP A 28 13.581 10.198 -4.884 1.00 0.00 O ATOM 377 OD2 ASP A 28 14.720 9.366 -3.198 1.00 0.00 O ATOM 0 H ASP A 28 12.830 7.467 -1.777 1.00 0.00 H new ATOM 0 HA ASP A 28 11.353 9.105 -3.459 1.00 0.00 H new ATOM 0 HB2 ASP A 28 13.633 7.172 -3.764 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.866 7.757 -5.226 1.00 0.00 H new ATOM 382 N SER A 29 10.746 5.893 -3.894 1.00 0.00 N ATOM 383 CA SER A 29 9.819 4.947 -4.504 1.00 0.00 C ATOM 384 C SER A 29 9.020 4.205 -3.437 1.00 0.00 C ATOM 385 O SER A 29 9.527 3.918 -2.353 1.00 0.00 O ATOM 386 CB SER A 29 10.579 3.946 -5.376 1.00 0.00 C ATOM 387 OG SER A 29 11.358 4.611 -6.355 1.00 0.00 O ATOM 0 H SER A 29 11.438 5.468 -3.277 1.00 0.00 H new ATOM 0 HA SER A 29 9.124 5.508 -5.129 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.225 3.330 -4.750 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.873 3.274 -5.864 1.00 0.00 H new ATOM 0 HG SER A 29 11.835 3.949 -6.898 1.00 0.00 H new ATOM 393 N MET A 30 7.766 3.898 -3.752 1.00 0.00 N ATOM 394 CA MET A 30 6.896 3.188 -2.822 1.00 0.00 C ATOM 395 C MET A 30 5.710 2.567 -3.552 1.00 0.00 C ATOM 396 O MET A 30 5.229 3.110 -4.548 1.00 0.00 O ATOM 397 CB MET A 30 6.397 4.138 -1.731 1.00 0.00 C ATOM 398 CG MET A 30 7.506 4.684 -0.847 1.00 0.00 C ATOM 399 SD MET A 30 6.876 5.586 0.582 1.00 0.00 S ATOM 400 CE MET A 30 6.250 4.240 1.583 1.00 0.00 C ATOM 0 H MET A 30 7.330 4.130 -4.644 1.00 0.00 H new ATOM 0 HA MET A 30 7.475 2.388 -2.361 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.873 4.971 -2.198 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.672 3.614 -1.108 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.131 3.859 -0.504 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.143 5.344 -1.436 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.203 4.422 1.823 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.338 3.304 1.031 1.00 0.00 H new ATOM 0 HE3 MET A 30 6.828 4.173 2.505 1.00 0.00 H new ATOM 410 N ILE A 31 5.243 1.428 -3.052 1.00 0.00 N ATOM 411 CA ILE A 31 4.113 0.735 -3.658 1.00 0.00 C ATOM 412 C ILE A 31 2.898 0.754 -2.736 1.00 0.00 C ATOM 413 O ILE A 31 3.033 0.682 -1.515 1.00 0.00 O ATOM 414 CB ILE A 31 4.464 -0.727 -3.995 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.846 -1.489 -2.724 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.596 -0.778 -5.010 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.084 -2.965 -2.954 1.00 0.00 C ATOM 0 H ILE A 31 5.630 0.966 -2.229 1.00 0.00 H new ATOM 0 HA ILE A 31 3.875 1.265 -4.580 1.00 0.00 H new ATOM 0 HB ILE A 31 3.587 -1.205 -4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.747 -1.045 -2.301 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.054 -1.368 -1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.833 -1.817 -5.239 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.290 -0.267 -5.923 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.477 -0.287 -4.597 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.351 -3.442 -2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.177 -3.423 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.896 -3.095 -3.669 1.00 0.00 H new ATOM 429 N GLN A 32 1.713 0.850 -3.330 1.00 0.00 N ATOM 430 CA GLN A 32 0.474 0.877 -2.562 1.00 0.00 C ATOM 431 C GLN A 32 -0.216 -0.482 -2.593 1.00 0.00 C ATOM 432 O GLN A 32 -0.350 -1.098 -3.651 1.00 0.00 O ATOM 433 CB GLN A 32 -0.466 1.953 -3.109 1.00 0.00 C ATOM 434 CG GLN A 32 -1.743 2.114 -2.299 1.00 0.00 C ATOM 435 CD GLN A 32 -2.766 2.993 -2.991 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.007 2.858 -4.191 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.373 3.901 -2.236 1.00 0.00 N ATOM 0 H GLN A 32 1.585 0.910 -4.340 1.00 0.00 H new ATOM 0 HA GLN A 32 0.722 1.113 -1.527 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.062 2.906 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.727 1.707 -4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.178 1.132 -2.115 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.500 2.542 -1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.142 3.978 -1.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.070 4.522 -2.647 1.00 0.00 H new ATOM 446 N CYS A 33 -0.653 -0.946 -1.427 1.00 0.00 N ATOM 447 CA CYS A 33 -1.329 -2.233 -1.320 1.00 0.00 C ATOM 448 C CYS A 33 -2.495 -2.318 -2.301 1.00 0.00 C ATOM 449 O CYS A 33 -2.949 -1.305 -2.830 1.00 0.00 O ATOM 450 CB CYS A 33 -1.833 -2.450 0.108 1.00 0.00 C ATOM 451 SG CYS A 33 -2.248 -4.182 0.495 1.00 0.00 S ATOM 0 H CYS A 33 -0.551 -0.449 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.611 -3.015 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.071 -2.105 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.716 -1.831 0.268 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.863 -4.718 -0.517 1.00 0.00 H new ATOM 456 N GLU A 34 -2.973 -3.536 -2.538 1.00 0.00 N ATOM 457 CA GLU A 34 -4.086 -3.753 -3.455 1.00 0.00 C ATOM 458 C GLU A 34 -5.422 -3.521 -2.755 1.00 0.00 C ATOM 459 O GLU A 34 -6.230 -2.702 -3.193 1.00 0.00 O ATOM 460 CB GLU A 34 -4.036 -5.172 -4.025 1.00 0.00 C ATOM 461 CG GLU A 34 -4.877 -5.356 -5.277 1.00 0.00 C ATOM 462 CD GLU A 34 -6.306 -4.883 -5.093 1.00 0.00 C ATOM 463 OE1 GLU A 34 -6.980 -5.375 -4.164 1.00 0.00 O ATOM 464 OE2 GLU A 34 -6.751 -4.021 -5.880 1.00 0.00 O ATOM 0 H GLU A 34 -2.608 -4.386 -2.108 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.995 -3.037 -4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.001 -5.427 -4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.377 -5.873 -3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.420 -4.808 -6.101 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.880 -6.409 -5.557 1.00 0.00 H new ATOM 471 N ASP A 35 -5.647 -4.249 -1.667 1.00 0.00 N ATOM 472 CA ASP A 35 -6.884 -4.123 -0.905 1.00 0.00 C ATOM 473 C ASP A 35 -7.342 -2.669 -0.849 1.00 0.00 C ATOM 474 O ASP A 35 -6.542 -1.746 -0.692 1.00 0.00 O ATOM 475 CB ASP A 35 -6.693 -4.666 0.512 1.00 0.00 C ATOM 476 CG ASP A 35 -7.961 -5.277 1.074 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.585 -6.100 0.371 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.330 -4.933 2.216 1.00 0.00 O ATOM 0 H ASP A 35 -4.989 -4.933 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.653 -4.708 -1.409 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.903 -5.417 0.507 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.361 -3.859 1.165 1.00 0.00 H new ATOM 483 N PRO A 36 -8.660 -2.458 -0.982 1.00 0.00 N ATOM 484 CA PRO A 36 -9.254 -1.118 -0.950 1.00 0.00 C ATOM 485 C PRO A 36 -9.194 -0.490 0.438 1.00 0.00 C ATOM 486 O PRO A 36 -8.739 0.643 0.598 1.00 0.00 O ATOM 487 CB PRO A 36 -10.707 -1.365 -1.363 1.00 0.00 C ATOM 488 CG PRO A 36 -10.973 -2.781 -0.986 1.00 0.00 C ATOM 489 CD PRO A 36 -9.671 -3.511 -1.173 1.00 0.00 C ATOM 0 HA PRO A 36 -8.724 -0.421 -1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.386 -0.684 -0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.847 -1.207 -2.432 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.316 -2.852 0.046 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.755 -3.211 -1.612 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.554 -4.317 -0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.601 -3.961 -2.163 1.00 0.00 H new ATOM 497 N ARG A 37 -9.655 -1.233 1.439 1.00 0.00 N ATOM 498 CA ARG A 37 -9.654 -0.747 2.814 1.00 0.00 C ATOM 499 C ARG A 37 -8.228 -0.546 3.318 1.00 0.00 C ATOM 500 O ARG A 37 -7.929 0.444 3.987 1.00 0.00 O ATOM 501 CB ARG A 37 -10.395 -1.729 3.724 1.00 0.00 C ATOM 502 CG ARG A 37 -9.850 -3.146 3.663 1.00 0.00 C ATOM 503 CD ARG A 37 -10.598 -4.072 4.610 1.00 0.00 C ATOM 504 NE ARG A 37 -9.860 -5.306 4.865 1.00 0.00 N ATOM 505 CZ ARG A 37 -10.360 -6.335 5.540 1.00 0.00 C ATOM 506 NH1 ARG A 37 -11.593 -6.278 6.024 1.00 0.00 N ATOM 507 NH2 ARG A 37 -9.627 -7.425 5.730 1.00 0.00 N ATOM 0 H ARG A 37 -10.034 -2.173 1.324 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.167 0.215 2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.339 -1.371 4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.449 -1.742 3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.930 -3.524 2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.790 -3.141 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.779 -3.557 5.553 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.573 -4.314 4.186 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.909 -5.382 4.505 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.160 -5.443 5.878 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.975 -7.069 6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.679 -7.473 5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.012 -8.215 6.249 1.00 0.00 H new ATOM 521 N CYS A 38 -7.353 -1.492 2.995 1.00 0.00 N ATOM 522 CA CYS A 38 -5.959 -1.420 3.415 1.00 0.00 C ATOM 523 C CYS A 38 -5.252 -0.240 2.755 1.00 0.00 C ATOM 524 O CYS A 38 -4.907 0.740 3.416 1.00 0.00 O ATOM 525 CB CYS A 38 -5.233 -2.722 3.069 1.00 0.00 C ATOM 526 SG CYS A 38 -3.707 -2.998 4.025 1.00 0.00 S ATOM 0 H CYS A 38 -7.585 -2.318 2.443 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.938 -1.275 4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.911 -3.559 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.988 -2.718 2.007 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.513 -4.275 4.173 1.00 0.00 H new ATOM 531 N HIS A 39 -5.038 -0.341 1.447 1.00 0.00 N ATOM 532 CA HIS A 39 -4.373 0.718 0.697 1.00 0.00 C ATOM 533 C HIS A 39 -3.185 1.272 1.477 1.00 0.00 C ATOM 534 O HIS A 39 -3.049 2.485 1.643 1.00 0.00 O ATOM 535 CB HIS A 39 -5.358 1.843 0.378 1.00 0.00 C ATOM 536 CG HIS A 39 -6.150 1.609 -0.871 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.420 2.113 -1.063 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.846 0.921 -1.997 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.862 1.744 -2.251 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.927 1.020 -2.839 1.00 0.00 N ATOM 0 H HIS A 39 -5.316 -1.146 0.885 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.006 0.292 -0.237 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.044 1.963 1.216 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.808 2.779 0.280 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.925 0.393 -2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.825 1.992 -2.671 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.996 0.602 -3.767 1.00 0.00 H new ATOM 549 N VAL A 40 -2.327 0.377 1.955 1.00 0.00 N ATOM 550 CA VAL A 40 -1.150 0.776 2.718 1.00 0.00 C ATOM 551 C VAL A 40 0.101 0.761 1.846 1.00 0.00 C ATOM 552 O VAL A 40 0.277 -0.126 1.011 1.00 0.00 O ATOM 553 CB VAL A 40 -0.928 -0.146 3.931 1.00 0.00 C ATOM 554 CG1 VAL A 40 -2.100 -0.051 4.896 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.716 -1.582 3.476 1.00 0.00 C ATOM 0 H VAL A 40 -2.425 -0.630 1.827 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.331 1.791 3.071 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.030 0.181 4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.925 -0.710 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.200 0.976 5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.016 -0.351 4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.561 -2.220 4.346 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.594 -1.923 2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.159 -1.633 2.828 1.00 0.00 H new ATOM 565 N TRP A 41 0.966 1.748 2.047 1.00 0.00 N ATOM 566 CA TRP A 41 2.202 1.849 1.279 1.00 0.00 C ATOM 567 C TRP A 41 3.336 1.102 1.972 1.00 0.00 C ATOM 568 O TRP A 41 3.320 0.924 3.190 1.00 0.00 O ATOM 569 CB TRP A 41 2.587 3.316 1.082 1.00 0.00 C ATOM 570 CG TRP A 41 1.585 4.090 0.280 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.305 4.396 0.643 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.782 4.655 -1.020 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.307 5.117 -0.354 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.578 5.290 -1.385 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.857 4.689 -1.912 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.422 5.948 -2.602 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.701 5.342 -3.120 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.492 5.965 -3.456 1.00 0.00 C ATOM 0 H TRP A 41 0.835 2.490 2.735 1.00 0.00 H new ATOM 0 HA TRP A 41 2.032 1.392 0.304 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.704 3.788 2.058 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.556 3.366 0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.158 4.113 1.577 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.265 5.467 -0.330 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.794 4.213 -1.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.510 6.428 -2.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.525 5.373 -3.817 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.402 6.468 -4.407 1.00 0.00 H new ATOM 589 N GLN A 42 4.319 0.667 1.190 1.00 0.00 N ATOM 590 CA GLN A 42 5.460 -0.062 1.731 1.00 0.00 C ATOM 591 C GLN A 42 6.689 0.117 0.845 1.00 0.00 C ATOM 592 O GLN A 42 6.669 -0.224 -0.338 1.00 0.00 O ATOM 593 CB GLN A 42 5.126 -1.548 1.866 1.00 0.00 C ATOM 594 CG GLN A 42 4.043 -1.837 2.893 1.00 0.00 C ATOM 595 CD GLN A 42 4.133 -3.241 3.457 1.00 0.00 C ATOM 596 OE1 GLN A 42 4.767 -4.119 2.870 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.498 -3.461 4.602 1.00 0.00 N ATOM 0 H GLN A 42 4.348 0.807 0.180 1.00 0.00 H new ATOM 0 HA GLN A 42 5.683 0.343 2.718 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.807 -1.930 0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.030 -2.092 2.141 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.119 -1.117 3.708 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.065 -1.696 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.985 -2.704 5.054 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.523 -4.387 5.030 1.00 0.00 H new ATOM 606 N HIS A 43 7.758 0.653 1.426 1.00 0.00 N ATOM 607 CA HIS A 43 8.996 0.877 0.689 1.00 0.00 C ATOM 608 C HIS A 43 9.220 -0.223 -0.345 1.00 0.00 C ATOM 609 O HIS A 43 8.931 -1.393 -0.093 1.00 0.00 O ATOM 610 CB HIS A 43 10.183 0.938 1.651 1.00 0.00 C ATOM 611 CG HIS A 43 10.056 2.006 2.692 1.00 0.00 C ATOM 612 ND1 HIS A 43 9.937 1.734 4.039 1.00 0.00 N ATOM 613 CD2 HIS A 43 10.031 3.355 2.579 1.00 0.00 C ATOM 614 CE1 HIS A 43 9.842 2.869 4.709 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.897 3.868 3.846 1.00 0.00 N ATOM 0 H HIS A 43 7.791 0.940 2.404 1.00 0.00 H new ATOM 0 HA HIS A 43 8.912 1.830 0.167 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.290 -0.028 2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.095 1.106 1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.103 3.922 1.663 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.737 2.964 5.780 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.848 4.859 4.082 1.00 0.00 H new ATOM 623 N VAL A 44 9.735 0.161 -1.509 1.00 0.00 N ATOM 624 CA VAL A 44 9.997 -0.793 -2.580 1.00 0.00 C ATOM 625 C VAL A 44 11.140 -1.732 -2.212 1.00 0.00 C ATOM 626 O VAL A 44 10.981 -2.952 -2.217 1.00 0.00 O ATOM 627 CB VAL A 44 10.342 -0.074 -3.898 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.881 -1.064 -4.920 1.00 0.00 C ATOM 629 CG2 VAL A 44 9.122 0.654 -4.442 1.00 0.00 C ATOM 0 H VAL A 44 9.979 1.126 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 44 9.085 -1.373 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 44 11.118 0.664 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.119 -0.539 -5.845 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.782 -1.537 -4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 44 10.128 -1.827 -5.120 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.383 1.156 -5.373 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.323 -0.064 -4.629 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.784 1.392 -3.714 1.00 0.00 H new ATOM 639 N GLY A 45 12.295 -1.154 -1.892 1.00 0.00 N ATOM 640 CA GLY A 45 13.448 -1.955 -1.526 1.00 0.00 C ATOM 641 C GLY A 45 13.159 -2.895 -0.373 1.00 0.00 C ATOM 642 O GLY A 45 13.945 -3.798 -0.086 1.00 0.00 O ATOM 0 H GLY A 45 12.452 -0.146 -1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.773 -2.534 -2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.273 -1.296 -1.255 1.00 0.00 H new ATOM 646 N CYS A 46 12.028 -2.682 0.292 1.00 0.00 N ATOM 647 CA CYS A 46 11.637 -3.516 1.422 1.00 0.00 C ATOM 648 C CYS A 46 10.916 -4.774 0.947 1.00 0.00 C ATOM 649 O CYS A 46 11.468 -5.873 0.989 1.00 0.00 O ATOM 650 CB CYS A 46 10.736 -2.729 2.376 1.00 0.00 C ATOM 651 SG CYS A 46 11.638 -1.830 3.679 1.00 0.00 S ATOM 0 H CYS A 46 11.366 -1.939 0.068 1.00 0.00 H new ATOM 0 HA CYS A 46 12.542 -3.815 1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.148 -2.016 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.032 -3.417 2.845 1.00 0.00 H new ATOM 0 HG CYS A 46 10.809 -1.477 4.616 1.00 0.00 H new ATOM 656 N VAL A 47 9.678 -4.604 0.493 1.00 0.00 N ATOM 657 CA VAL A 47 8.881 -5.724 0.008 1.00 0.00 C ATOM 658 C VAL A 47 9.350 -6.177 -1.370 1.00 0.00 C ATOM 659 O VAL A 47 9.372 -7.371 -1.669 1.00 0.00 O ATOM 660 CB VAL A 47 7.386 -5.360 -0.065 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.829 -5.107 1.327 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.177 -4.147 -0.960 1.00 0.00 C ATOM 0 H VAL A 47 9.206 -3.701 0.451 1.00 0.00 H new ATOM 0 HA VAL A 47 9.015 -6.538 0.720 1.00 0.00 H new ATOM 0 HB VAL A 47 6.846 -6.201 -0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.772 -4.851 1.255 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.945 -6.005 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.371 -4.283 1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.115 -3.903 -1.001 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.729 -3.298 -0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.537 -4.370 -1.965 1.00 0.00 H new ATOM 672 N ILE A 48 9.726 -5.215 -2.206 1.00 0.00 N ATOM 673 CA ILE A 48 10.197 -5.514 -3.553 1.00 0.00 C ATOM 674 C ILE A 48 11.705 -5.740 -3.570 1.00 0.00 C ATOM 675 O ILE A 48 12.470 -4.940 -3.029 1.00 0.00 O ATOM 676 CB ILE A 48 9.848 -4.382 -4.537 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.378 -3.985 -4.389 1.00 0.00 C ATOM 678 CG2 ILE A 48 10.145 -4.811 -5.965 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.414 -5.114 -4.680 1.00 0.00 C ATOM 0 H ILE A 48 9.714 -4.222 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 48 9.691 -6.426 -3.868 1.00 0.00 H new ATOM 0 HB ILE A 48 10.465 -3.514 -4.304 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.208 -3.625 -3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.165 -3.154 -5.062 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.893 -4.000 -6.648 1.00 0.00 H new ATOM 0 HG22 ILE A 48 11.204 -5.050 -6.060 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.551 -5.691 -6.212 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.391 -4.760 -4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.556 -5.459 -5.704 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.600 -5.938 -3.991 1.00 0.00 H new ATOM 850 N LEU A 60 7.127 -3.422 -11.418 1.00 0.00 N ATOM 851 CA LEU A 60 6.402 -3.698 -10.182 1.00 0.00 C ATOM 852 C LEU A 60 5.263 -4.682 -10.429 1.00 0.00 C ATOM 853 O LEU A 60 4.698 -4.756 -11.520 1.00 0.00 O ATOM 854 CB LEU A 60 5.851 -2.400 -9.590 1.00 0.00 C ATOM 855 CG LEU A 60 6.889 -1.353 -9.185 1.00 0.00 C ATOM 856 CD1 LEU A 60 6.214 -0.028 -8.865 1.00 0.00 C ATOM 857 CD2 LEU A 60 7.703 -1.841 -7.996 1.00 0.00 C ATOM 0 HA LEU A 60 7.098 -4.146 -9.473 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.176 -1.950 -10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.254 -2.649 -8.713 1.00 0.00 H new ATOM 0 HG LEU A 60 7.567 -1.198 -10.024 1.00 0.00 H new ATOM 0 HD11 LEU A 60 6.968 0.705 -8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 60 5.677 0.328 -9.744 1.00 0.00 H new ATOM 0 HD13 LEU A 60 5.512 -0.166 -8.043 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.437 -1.083 -7.722 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.039 -2.026 -7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.217 -2.765 -8.262 1.00 0.00 H new ATOM 869 N PRO A 61 4.914 -5.456 -9.390 1.00 0.00 N ATOM 870 CA PRO A 61 3.837 -6.447 -9.468 1.00 0.00 C ATOM 871 C PRO A 61 2.460 -5.801 -9.575 1.00 0.00 C ATOM 872 O PRO A 61 2.101 -4.947 -8.764 1.00 0.00 O ATOM 873 CB PRO A 61 3.966 -7.215 -8.150 1.00 0.00 C ATOM 874 CG PRO A 61 4.621 -6.257 -7.216 1.00 0.00 C ATOM 875 CD PRO A 61 5.543 -5.421 -8.059 1.00 0.00 C ATOM 0 HA PRO A 61 3.925 -7.075 -10.354 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.991 -7.528 -7.777 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.564 -8.118 -8.275 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.881 -5.635 -6.713 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.174 -6.785 -6.439 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.622 -4.403 -7.679 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.552 -5.833 -8.080 1.00 0.00 H new ATOM 883 N GLU A 62 1.694 -6.213 -10.580 1.00 0.00 N ATOM 884 CA GLU A 62 0.356 -5.673 -10.792 1.00 0.00 C ATOM 885 C GLU A 62 -0.446 -5.681 -9.493 1.00 0.00 C ATOM 886 O GLU A 62 -1.237 -4.775 -9.234 1.00 0.00 O ATOM 887 CB GLU A 62 -0.380 -6.479 -11.864 1.00 0.00 C ATOM 888 CG GLU A 62 -0.918 -7.808 -11.364 1.00 0.00 C ATOM 889 CD GLU A 62 0.155 -8.877 -11.278 1.00 0.00 C ATOM 890 OE1 GLU A 62 1.175 -8.638 -10.599 1.00 0.00 O ATOM 891 OE2 GLU A 62 -0.026 -9.950 -11.889 1.00 0.00 O ATOM 0 H GLU A 62 1.977 -6.919 -11.260 1.00 0.00 H new ATOM 0 HA GLU A 62 0.458 -4.642 -11.130 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.208 -5.884 -12.250 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.297 -6.662 -12.698 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.365 -7.668 -10.380 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.712 -8.148 -12.029 1.00 0.00 H new ATOM 898 N SER A 63 -0.236 -6.713 -8.682 1.00 0.00 N ATOM 899 CA SER A 63 -0.942 -6.843 -7.413 1.00 0.00 C ATOM 900 C SER A 63 0.040 -7.042 -6.262 1.00 0.00 C ATOM 901 O SER A 63 0.894 -7.928 -6.307 1.00 0.00 O ATOM 902 CB SER A 63 -1.924 -8.015 -7.469 1.00 0.00 C ATOM 903 OG SER A 63 -2.610 -8.164 -6.238 1.00 0.00 O ATOM 0 H SER A 63 0.417 -7.471 -8.881 1.00 0.00 H new ATOM 0 HA SER A 63 -1.497 -5.921 -7.239 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.643 -7.853 -8.272 1.00 0.00 H new ATOM 0 HB3 SER A 63 -1.386 -8.934 -7.703 1.00 0.00 H new ATOM 0 HG SER A 63 -3.233 -8.918 -6.300 1.00 0.00 H new ATOM 909 N PHE A 64 -0.088 -6.212 -5.233 1.00 0.00 N ATOM 910 CA PHE A 64 0.789 -6.295 -4.070 1.00 0.00 C ATOM 911 C PHE A 64 -0.021 -6.279 -2.777 1.00 0.00 C ATOM 912 O PHE A 64 -0.827 -5.377 -2.547 1.00 0.00 O ATOM 913 CB PHE A 64 1.788 -5.136 -4.074 1.00 0.00 C ATOM 914 CG PHE A 64 2.344 -4.819 -2.716 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.126 -5.743 -2.040 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.085 -3.598 -2.114 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.640 -5.455 -0.790 1.00 0.00 C ATOM 918 CE2 PHE A 64 2.597 -3.305 -0.864 1.00 0.00 C ATOM 919 CZ PHE A 64 3.374 -4.234 -0.201 1.00 0.00 C ATOM 0 H PHE A 64 -0.790 -5.474 -5.180 1.00 0.00 H new ATOM 0 HA PHE A 64 1.336 -7.236 -4.124 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.611 -5.378 -4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.300 -4.247 -4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.336 -6.699 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.477 -2.868 -2.627 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.249 -6.183 -0.274 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.389 -2.349 -0.406 1.00 0.00 H new ATOM 0 HZ PHE A 64 3.773 -4.007 0.776 1.00 0.00 H new ATOM 929 N TYR A 65 0.200 -7.283 -1.936 1.00 0.00 N ATOM 930 CA TYR A 65 -0.511 -7.387 -0.667 1.00 0.00 C ATOM 931 C TYR A 65 0.464 -7.357 0.507 1.00 0.00 C ATOM 932 O TYR A 65 1.281 -8.262 0.674 1.00 0.00 O ATOM 933 CB TYR A 65 -1.337 -8.673 -0.625 1.00 0.00 C ATOM 934 CG TYR A 65 -2.672 -8.559 -1.326 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.611 -7.616 -0.925 1.00 0.00 C ATOM 936 CD2 TYR A 65 -2.994 -9.393 -2.389 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.832 -7.508 -1.562 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.212 -9.291 -3.034 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.127 -8.348 -2.616 1.00 0.00 C ATOM 940 OH TYR A 65 -6.342 -8.244 -3.255 1.00 0.00 O ATOM 0 H TYR A 65 0.865 -8.036 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.180 -6.531 -0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.763 -9.478 -1.083 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.505 -8.953 0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.382 -6.956 -0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.280 -10.134 -2.717 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.551 -6.771 -1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.446 -9.946 -3.860 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.501 -7.310 -3.506 1.00 0.00 H new ATOM 950 N CYS A 66 0.369 -6.308 1.319 1.00 0.00 N ATOM 951 CA CYS A 66 1.241 -6.157 2.478 1.00 0.00 C ATOM 952 C CYS A 66 1.175 -7.392 3.372 1.00 0.00 C ATOM 953 O CYS A 66 0.529 -8.383 3.032 1.00 0.00 O ATOM 954 CB CYS A 66 0.849 -4.913 3.278 1.00 0.00 C ATOM 955 SG CYS A 66 -0.766 -5.042 4.110 1.00 0.00 S ATOM 0 H CYS A 66 -0.303 -5.551 1.195 1.00 0.00 H new ATOM 0 HA CYS A 66 2.264 -6.043 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.617 -4.719 4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.833 -4.053 2.608 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.547 -4.091 3.691 1.00 0.00 H new ATOM 960 N GLU A 67 1.848 -7.324 4.517 1.00 0.00 N ATOM 961 CA GLU A 67 1.866 -8.436 5.459 1.00 0.00 C ATOM 962 C GLU A 67 0.513 -8.586 6.150 1.00 0.00 C ATOM 963 O GLU A 67 0.162 -9.668 6.621 1.00 0.00 O ATOM 964 CB GLU A 67 2.964 -8.230 6.504 1.00 0.00 C ATOM 965 CG GLU A 67 2.803 -6.955 7.314 1.00 0.00 C ATOM 966 CD GLU A 67 3.486 -7.032 8.666 1.00 0.00 C ATOM 967 OE1 GLU A 67 3.638 -8.155 9.191 1.00 0.00 O ATOM 968 OE2 GLU A 67 3.868 -5.969 9.198 1.00 0.00 O ATOM 0 H GLU A 67 2.387 -6.511 4.814 1.00 0.00 H new ATOM 0 HA GLU A 67 2.072 -9.349 4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.972 -9.083 7.183 1.00 0.00 H new ATOM 0 HB3 GLU A 67 3.932 -8.212 6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.214 -6.117 6.751 1.00 0.00 H new ATOM 0 HG3 GLU A 67 1.742 -6.752 7.458 1.00 0.00 H new ATOM 975 N ILE A 68 -0.240 -7.493 6.206 1.00 0.00 N ATOM 976 CA ILE A 68 -1.553 -7.503 6.838 1.00 0.00 C ATOM 977 C ILE A 68 -2.595 -8.150 5.931 1.00 0.00 C ATOM 978 O ILE A 68 -3.636 -8.614 6.397 1.00 0.00 O ATOM 979 CB ILE A 68 -2.016 -6.078 7.197 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.987 -5.397 8.101 1.00 0.00 C ATOM 981 CG2 ILE A 68 -3.379 -6.118 7.872 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.969 -3.890 7.968 1.00 0.00 C ATOM 0 H ILE A 68 0.037 -6.590 5.821 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.458 -8.087 7.753 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.105 -5.498 6.278 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -1.196 -5.660 9.138 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.004 -5.786 7.867 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.692 -5.104 8.119 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -4.107 -6.568 7.196 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -3.316 -6.711 8.784 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -0.216 -3.475 8.638 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.730 -3.618 6.940 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.948 -3.490 8.230 1.00 0.00 H new ATOM 994 N CYS A 69 -2.306 -8.180 4.635 1.00 0.00 N ATOM 995 CA CYS A 69 -3.216 -8.772 3.662 1.00 0.00 C ATOM 996 C CYS A 69 -2.803 -10.203 3.331 1.00 0.00 C ATOM 997 O CYS A 69 -3.648 -11.087 3.192 1.00 0.00 O ATOM 998 CB CYS A 69 -3.248 -7.930 2.384 1.00 0.00 C ATOM 999 SG CYS A 69 -4.180 -6.373 2.542 1.00 0.00 S ATOM 0 H CYS A 69 -1.448 -7.801 4.234 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.214 -8.793 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.225 -7.700 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.686 -8.523 1.582 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.609 -5.451 1.826 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.498 -10.423 3.207 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.973 -11.746 2.892 1.00 0.00 C ATOM 1006 C ARG A 70 -1.206 -12.713 4.049 1.00 0.00 C ATOM 1007 O ARG A 70 -0.926 -13.908 3.940 1.00 0.00 O ATOM 1008 CB ARG A 70 0.522 -11.662 2.577 1.00 0.00 C ATOM 1009 CG ARG A 70 1.406 -11.656 3.814 1.00 0.00 C ATOM 1010 CD ARG A 70 1.991 -13.032 4.088 1.00 0.00 C ATOM 1011 NE ARG A 70 1.222 -13.764 5.090 1.00 0.00 N ATOM 1012 CZ ARG A 70 1.555 -14.970 5.536 1.00 0.00 C ATOM 1013 NH1 ARG A 70 2.639 -15.576 5.070 1.00 0.00 N ATOM 1014 NH2 ARG A 70 0.805 -15.572 6.450 1.00 0.00 N ATOM 0 H ARG A 70 -0.785 -9.702 3.320 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.502 -12.121 2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.800 -12.507 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.713 -10.757 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.214 -10.936 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.825 -11.328 4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.018 -13.606 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.021 -12.927 4.428 1.00 0.00 H new ATOM 0 HE ARG A 70 0.383 -13.325 5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.218 -15.116 4.368 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.893 -16.502 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -0.029 -15.109 6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.062 -16.498 6.791 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.721 -12.190 5.156 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.992 -13.006 6.334 1.00 0.00 C ATOM 1030 C LEU A 71 -3.424 -13.531 6.315 1.00 0.00 C ATOM 1031 O LEU A 71 -3.703 -14.625 6.806 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.751 -12.195 7.608 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.962 -11.446 8.166 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.725 -12.321 9.148 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -2.527 -10.149 8.831 1.00 0.00 C ATOM 0 H LEU A 71 -1.959 -11.204 5.262 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.312 -13.858 6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.379 -12.870 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.961 -11.471 7.410 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.627 -11.201 7.338 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.583 -11.771 9.535 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.070 -13.222 8.641 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.070 -12.598 9.974 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.402 -9.629 9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.841 -10.371 9.649 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.026 -9.515 8.099 1.00 0.00 H new ATOM 1047 N THR A 72 -4.329 -12.744 5.742 1.00 0.00 N ATOM 1048 CA THR A 72 -5.732 -13.130 5.657 1.00 0.00 C ATOM 1049 C THR A 72 -5.942 -14.215 4.607 1.00 0.00 C ATOM 1050 O THR A 72 -6.134 -13.922 3.427 1.00 0.00 O ATOM 1051 CB THR A 72 -6.627 -11.923 5.316 1.00 0.00 C ATOM 1052 OG1 THR A 72 -6.207 -11.335 4.080 1.00 0.00 O ATOM 1053 CG2 THR A 72 -6.574 -10.880 6.423 1.00 0.00 C ATOM 0 H THR A 72 -4.116 -11.836 5.330 1.00 0.00 H new ATOM 0 HA THR A 72 -6.013 -13.517 6.637 1.00 0.00 H new ATOM 0 HB THR A 72 -7.654 -12.276 5.220 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.019 -12.042 3.428 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.213 -10.037 6.160 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.922 -11.322 7.356 1.00 0.00 H new ATOM 0 HG23 THR A 72 -5.548 -10.532 6.547 1.00 0.00 H new