USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 362 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 34 CYS SG : rot 39:sc= -0.259! USER MOD Set 1.2: A 37 CYS SG : rot -42:sc= -0.756 USER MOD Set 1.3: A 60 CYS SG : rot -40:sc= 0.373 USER MOD Set 1.4: A 63 CYS SG : rot 157:sc= 0.42 USER MOD Set 2.1: A 19 CYS SG : rot 140:sc= -0.24 USER MOD Set 2.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 21 CYS SG : rot 180:sc= 0.628 USER MOD Set 2.4: A 23 THR OG1 : rot 154:sc= 0.0836 USER MOD Set 2.5: A 42 HIS :FLIP no HE2:sc= -0.0814 F(o=-1.2,f=-0.72) USER MOD Set 2.6: A 45 CYS SG : rot -140:sc= -1.11 USER MOD Single : A 24 LYS NZ :NH3+ -156:sc= -0.112 (180deg=-0.495) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.255 F(o=-1.3,f=-0.26) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0286 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 170:sc=-0.00601 (180deg=-0.139) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.461 11.182 7.211 1.00 0.00 N ATOM 218 CA VAL A 17 4.644 10.373 6.941 1.00 0.00 C ATOM 219 C VAL A 17 5.052 9.568 8.170 1.00 0.00 C ATOM 220 O VAL A 17 6.068 9.855 8.802 1.00 0.00 O ATOM 221 CB VAL A 17 5.831 11.247 6.495 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.624 11.745 5.073 1.00 0.00 C ATOM 223 CG2 VAL A 17 6.025 12.412 7.454 1.00 0.00 C ATOM 0 HA VAL A 17 4.383 9.689 6.134 1.00 0.00 H new ATOM 0 HB VAL A 17 6.735 10.638 6.512 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.473 12.361 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.539 10.893 4.398 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.711 12.338 5.025 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.868 13.019 7.123 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.123 13.023 7.471 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.224 12.030 8.455 1.00 0.00 H new ATOM 233 N ASP A 18 4.253 8.560 8.502 1.00 0.00 N ATOM 234 CA ASP A 18 4.532 7.712 9.655 1.00 0.00 C ATOM 235 C ASP A 18 5.113 6.372 9.215 1.00 0.00 C ATOM 236 O ASP A 18 4.452 5.590 8.530 1.00 0.00 O ATOM 237 CB ASP A 18 3.257 7.486 10.468 1.00 0.00 C ATOM 238 CG ASP A 18 2.501 6.247 10.029 1.00 0.00 C ATOM 239 OD1 ASP A 18 2.929 5.131 10.390 1.00 0.00 O ATOM 240 OD2 ASP A 18 1.481 6.394 9.324 1.00 0.00 O ATOM 0 H ASP A 18 3.407 8.310 7.989 1.00 0.00 H new ATOM 0 HA ASP A 18 5.267 8.219 10.280 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.514 7.396 11.523 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.609 8.357 10.371 1.00 0.00 H new ATOM 245 N CYS A 19 6.355 6.113 9.612 1.00 0.00 N ATOM 246 CA CYS A 19 7.027 4.869 9.258 1.00 0.00 C ATOM 247 C CYS A 19 7.680 4.236 10.484 1.00 0.00 C ATOM 248 O CYS A 19 7.935 4.909 11.483 1.00 0.00 O ATOM 249 CB CYS A 19 8.082 5.123 8.180 1.00 0.00 C ATOM 250 SG CYS A 19 8.730 3.609 7.401 1.00 0.00 S ATOM 0 H CYS A 19 6.916 6.749 10.179 1.00 0.00 H new ATOM 0 HA CYS A 19 6.278 4.179 8.869 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.651 5.760 7.408 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.912 5.675 8.622 1.00 0.00 H new ATOM 0 HG CYS A 19 8.875 3.806 6.124 1.00 0.00 H new ATOM 255 N LYS A 20 7.948 2.937 10.400 1.00 0.00 N ATOM 256 CA LYS A 20 8.572 2.212 11.500 1.00 0.00 C ATOM 257 C LYS A 20 9.918 2.829 11.865 1.00 0.00 C ATOM 258 O LYS A 20 10.352 2.762 13.016 1.00 0.00 O ATOM 259 CB LYS A 20 8.760 0.739 11.126 1.00 0.00 C ATOM 260 CG LYS A 20 9.695 0.525 9.949 1.00 0.00 C ATOM 261 CD LYS A 20 10.237 -0.894 9.919 1.00 0.00 C ATOM 262 CE LYS A 20 10.923 -1.201 8.596 1.00 0.00 C ATOM 263 NZ LYS A 20 12.155 -0.386 8.408 1.00 0.00 N ATOM 0 H LYS A 20 7.743 2.365 9.581 1.00 0.00 H new ATOM 0 HA LYS A 20 7.914 2.280 12.366 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.148 0.200 11.990 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.788 0.306 10.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.165 0.733 9.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.523 1.231 10.008 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.944 -1.032 10.737 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.422 -1.599 10.080 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.178 -2.260 8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.232 -1.009 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.593 -0.624 7.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.908 0.624 8.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.825 -0.588 9.177 1.00 0.00 H new ATOM 277 N CYS A 21 10.574 3.432 10.879 1.00 0.00 N ATOM 278 CA CYS A 21 11.871 4.063 11.096 1.00 0.00 C ATOM 279 C CYS A 21 11.762 5.192 12.117 1.00 0.00 C ATOM 280 O CYS A 21 12.603 5.323 13.006 1.00 0.00 O ATOM 281 CB CYS A 21 12.424 4.606 9.777 1.00 0.00 C ATOM 282 SG CYS A 21 12.579 3.353 8.464 1.00 0.00 S ATOM 0 H CYS A 21 10.229 3.497 9.921 1.00 0.00 H new ATOM 0 HA CYS A 21 12.554 3.308 11.486 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.774 5.407 9.425 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.403 5.048 9.960 1.00 0.00 H new ATOM 0 HG CYS A 21 13.052 3.908 7.388 1.00 0.00 H new ATOM 287 N GLY A 22 10.719 6.005 11.984 1.00 0.00 N ATOM 288 CA GLY A 22 10.518 7.112 12.901 1.00 0.00 C ATOM 289 C GLY A 22 10.655 8.460 12.222 1.00 0.00 C ATOM 290 O GLY A 22 11.098 9.432 12.835 1.00 0.00 O ATOM 0 H GLY A 22 10.009 5.917 11.257 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.527 7.033 13.349 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.241 7.043 13.713 1.00 0.00 H new ATOM 294 N THR A 23 10.274 8.521 10.949 1.00 0.00 N ATOM 295 CA THR A 23 10.359 9.759 10.185 1.00 0.00 C ATOM 296 C THR A 23 9.152 10.651 10.448 1.00 0.00 C ATOM 297 O THR A 23 8.010 10.254 10.215 1.00 0.00 O ATOM 298 CB THR A 23 10.456 9.480 8.673 1.00 0.00 C ATOM 299 OG1 THR A 23 11.632 8.714 8.391 1.00 0.00 O ATOM 300 CG2 THR A 23 10.491 10.780 7.884 1.00 0.00 C ATOM 0 H THR A 23 9.904 7.727 10.426 1.00 0.00 H new ATOM 0 HA THR A 23 11.264 10.271 10.512 1.00 0.00 H new ATOM 0 HB THR A 23 9.574 8.915 8.373 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.495 8.194 7.571 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.560 10.558 6.819 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.581 11.348 8.078 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.357 11.367 8.189 1.00 0.00 H new ATOM 308 N LYS A 24 9.410 11.860 10.936 1.00 0.00 N ATOM 309 CA LYS A 24 8.345 12.811 11.230 1.00 0.00 C ATOM 310 C LYS A 24 7.999 13.639 9.996 1.00 0.00 C ATOM 311 O LYS A 24 6.833 13.950 9.753 1.00 0.00 O ATOM 312 CB LYS A 24 8.761 13.735 12.377 1.00 0.00 C ATOM 313 CG LYS A 24 9.968 14.599 12.055 1.00 0.00 C ATOM 314 CD LYS A 24 10.747 14.958 13.310 1.00 0.00 C ATOM 315 CE LYS A 24 10.193 16.211 13.970 1.00 0.00 C ATOM 316 NZ LYS A 24 10.384 17.417 13.119 1.00 0.00 N ATOM 0 H LYS A 24 10.349 12.204 11.136 1.00 0.00 H new ATOM 0 HA LYS A 24 7.461 12.248 11.528 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.921 14.380 12.635 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.981 13.131 13.257 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.620 14.070 11.360 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.641 15.511 11.555 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.708 14.127 14.014 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.796 15.112 13.057 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.131 16.075 14.174 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.685 16.363 14.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.384 18.268 13.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.292 17.347 12.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.609 17.480 12.428 1.00 0.00 H new ATOM 330 N ASP A 25 9.019 13.991 9.221 1.00 0.00 N ATOM 331 CA ASP A 25 8.821 14.781 8.011 1.00 0.00 C ATOM 332 C ASP A 25 9.592 14.180 6.839 1.00 0.00 C ATOM 333 O ASP A 25 10.346 13.221 7.005 1.00 0.00 O ATOM 334 CB ASP A 25 9.265 16.226 8.241 1.00 0.00 C ATOM 335 CG ASP A 25 8.520 16.884 9.386 1.00 0.00 C ATOM 336 OD1 ASP A 25 7.572 16.264 9.911 1.00 0.00 O ATOM 337 OD2 ASP A 25 8.886 18.020 9.757 1.00 0.00 O ATOM 0 H ASP A 25 9.990 13.742 9.409 1.00 0.00 H new ATOM 0 HA ASP A 25 7.758 14.770 7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.335 16.246 8.448 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.106 16.802 7.329 1.00 0.00 H new ATOM 342 N ASP A 26 9.396 14.750 5.655 1.00 0.00 N ATOM 343 CA ASP A 26 10.072 14.271 4.455 1.00 0.00 C ATOM 344 C ASP A 26 11.587 14.333 4.623 1.00 0.00 C ATOM 345 O ASP A 26 12.202 15.380 4.420 1.00 0.00 O ATOM 346 CB ASP A 26 9.648 15.098 3.240 1.00 0.00 C ATOM 347 CG ASP A 26 10.136 14.502 1.934 1.00 0.00 C ATOM 348 OD1 ASP A 26 9.444 13.616 1.391 1.00 0.00 O ATOM 349 OD2 ASP A 26 11.211 14.922 1.456 1.00 0.00 O ATOM 0 H ASP A 26 8.775 15.544 5.501 1.00 0.00 H new ATOM 0 HA ASP A 26 9.784 13.232 4.296 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.561 15.174 3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.036 16.112 3.341 1.00 0.00 H new ATOM 354 N ASP A 27 12.182 13.205 4.997 1.00 0.00 N ATOM 355 CA ASP A 27 13.625 13.131 5.193 1.00 0.00 C ATOM 356 C ASP A 27 14.364 13.334 3.875 1.00 0.00 C ATOM 357 O ASP A 27 15.118 14.293 3.716 1.00 0.00 O ATOM 358 CB ASP A 27 14.009 11.782 5.805 1.00 0.00 C ATOM 359 CG ASP A 27 15.385 11.805 6.440 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.383 11.682 5.698 1.00 0.00 O ATOM 361 OD2 ASP A 27 15.465 11.947 7.677 1.00 0.00 O ATOM 0 H ASP A 27 11.687 12.330 5.170 1.00 0.00 H new ATOM 0 HA ASP A 27 13.915 13.928 5.877 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.270 11.504 6.556 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.982 11.015 5.031 1.00 0.00 H new ATOM 366 N GLY A 28 14.142 12.424 2.931 1.00 0.00 N ATOM 367 CA GLY A 28 14.795 12.521 1.638 1.00 0.00 C ATOM 368 C GLY A 28 14.382 11.409 0.695 1.00 0.00 C ATOM 369 O GLY A 28 14.343 11.600 -0.520 1.00 0.00 O ATOM 0 H GLY A 28 13.522 11.621 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.557 13.484 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.876 12.492 1.777 1.00 0.00 H new ATOM 373 N GLU A 29 14.074 10.243 1.256 1.00 0.00 N ATOM 374 CA GLU A 29 13.664 9.096 0.454 1.00 0.00 C ATOM 375 C GLU A 29 12.217 9.243 -0.007 1.00 0.00 C ATOM 376 O GLU A 29 11.358 9.699 0.748 1.00 0.00 O ATOM 377 CB GLU A 29 13.827 7.802 1.256 1.00 0.00 C ATOM 378 CG GLU A 29 15.272 7.466 1.582 1.00 0.00 C ATOM 379 CD GLU A 29 16.153 7.418 0.348 1.00 0.00 C ATOM 380 OE1 GLU A 29 15.617 7.184 -0.755 1.00 0.00 O ATOM 381 OE2 GLU A 29 17.379 7.613 0.487 1.00 0.00 O ATOM 0 H GLU A 29 14.101 10.068 2.261 1.00 0.00 H new ATOM 0 HA GLU A 29 14.304 9.053 -0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.264 7.887 2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.389 6.978 0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.666 8.208 2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.311 6.502 2.090 1.00 0.00 H new ATOM 388 N ARG A 30 11.956 8.854 -1.250 1.00 0.00 N ATOM 389 CA ARG A 30 10.614 8.944 -1.813 1.00 0.00 C ATOM 390 C ARG A 30 9.652 8.019 -1.074 1.00 0.00 C ATOM 391 O ARG A 30 10.070 7.051 -0.439 1.00 0.00 O ATOM 392 CB ARG A 30 10.637 8.589 -3.301 1.00 0.00 C ATOM 393 CG ARG A 30 9.272 8.229 -3.863 1.00 0.00 C ATOM 394 CD ARG A 30 9.291 8.174 -5.382 1.00 0.00 C ATOM 395 NE ARG A 30 9.915 6.950 -5.878 1.00 0.00 N ATOM 396 CZ ARG A 30 11.223 6.819 -6.072 1.00 0.00 C ATOM 397 NH1 ARG A 30 12.040 7.830 -5.813 1.00 0.00 N ATOM 398 NH2 ARG A 30 11.716 5.673 -6.525 1.00 0.00 N ATOM 0 H ARG A 30 12.656 8.473 -1.887 1.00 0.00 H new ATOM 0 HA ARG A 30 10.266 9.971 -1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.040 9.433 -3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.316 7.751 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.958 7.263 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.537 8.963 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.271 8.239 -5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.830 9.038 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 30 9.314 6.153 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.665 8.712 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.044 7.726 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.091 4.892 -6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.720 5.573 -6.674 1.00 0.00 H new ATOM 412 N MET A 31 8.361 8.324 -1.161 1.00 0.00 N ATOM 413 CA MET A 31 7.339 7.520 -0.501 1.00 0.00 C ATOM 414 C MET A 31 6.107 7.373 -1.388 1.00 0.00 C ATOM 415 O MET A 31 6.058 7.910 -2.495 1.00 0.00 O ATOM 416 CB MET A 31 6.948 8.151 0.836 1.00 0.00 C ATOM 417 CG MET A 31 8.111 8.290 1.806 1.00 0.00 C ATOM 418 SD MET A 31 7.604 8.941 3.409 1.00 0.00 S ATOM 419 CE MET A 31 8.726 10.326 3.583 1.00 0.00 C ATOM 0 H MET A 31 7.998 9.122 -1.682 1.00 0.00 H new ATOM 0 HA MET A 31 7.753 6.529 -0.318 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.519 9.136 0.652 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.169 7.546 1.300 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.581 7.316 1.946 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.864 8.948 1.373 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.535 10.832 4.529 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.755 9.966 3.565 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.572 11.025 2.761 1.00 0.00 H new ATOM 429 N LEU A 32 5.112 6.643 -0.894 1.00 0.00 N ATOM 430 CA LEU A 32 3.879 6.425 -1.642 1.00 0.00 C ATOM 431 C LEU A 32 2.670 6.429 -0.711 1.00 0.00 C ATOM 432 O LEU A 32 2.695 5.818 0.356 1.00 0.00 O ATOM 433 CB LEU A 32 3.947 5.100 -2.402 1.00 0.00 C ATOM 434 CG LEU A 32 3.693 3.838 -1.576 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.305 2.678 -2.479 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.922 3.486 -0.750 1.00 0.00 C ATOM 0 H LEU A 32 5.135 6.193 0.021 1.00 0.00 H new ATOM 0 HA LEU A 32 3.768 7.241 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.219 5.132 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.932 5.018 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 32 2.865 4.033 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.128 1.789 -1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.397 2.931 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.111 2.481 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.724 2.586 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.768 3.310 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.155 4.310 -0.075 1.00 0.00 H new ATOM 448 N ALA A 33 1.613 7.121 -1.125 1.00 0.00 N ATOM 449 CA ALA A 33 0.394 7.200 -0.331 1.00 0.00 C ATOM 450 C ALA A 33 -0.378 5.886 -0.376 1.00 0.00 C ATOM 451 O ALA A 33 -0.507 5.266 -1.432 1.00 0.00 O ATOM 452 CB ALA A 33 -0.481 8.345 -0.820 1.00 0.00 C ATOM 0 H ALA A 33 1.577 7.635 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 33 0.677 7.389 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.388 8.392 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.064 9.284 -0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.747 8.180 -1.864 1.00 0.00 H new ATOM 458 N CYS A 34 -0.889 5.465 0.776 1.00 0.00 N ATOM 459 CA CYS A 34 -1.647 4.224 0.868 1.00 0.00 C ATOM 460 C CYS A 34 -3.101 4.442 0.460 1.00 0.00 C ATOM 461 O CYS A 34 -3.855 5.127 1.153 1.00 0.00 O ATOM 462 CB CYS A 34 -1.584 3.668 2.292 1.00 0.00 C ATOM 463 SG CYS A 34 -2.844 2.403 2.654 1.00 0.00 S ATOM 0 H CYS A 34 -0.792 5.966 1.659 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.200 3.504 0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.596 3.239 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.698 4.491 2.997 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.995 1.632 1.618 1.00 0.00 H new ATOM 468 N ASP A 35 -3.488 3.856 -0.667 1.00 0.00 N ATOM 469 CA ASP A 35 -4.852 3.985 -1.167 1.00 0.00 C ATOM 470 C ASP A 35 -5.865 3.752 -0.051 1.00 0.00 C ATOM 471 O ASP A 35 -6.900 4.413 0.010 1.00 0.00 O ATOM 472 CB ASP A 35 -5.095 2.996 -2.308 1.00 0.00 C ATOM 473 CG ASP A 35 -6.282 3.385 -3.168 1.00 0.00 C ATOM 474 OD1 ASP A 35 -7.389 3.542 -2.614 1.00 0.00 O ATOM 475 OD2 ASP A 35 -6.103 3.531 -4.396 1.00 0.00 O ATOM 0 H ASP A 35 -2.877 3.287 -1.252 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.980 5.000 -1.543 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.202 2.938 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.260 2.001 -1.894 1.00 0.00 H new ATOM 480 N GLY A 36 -5.558 2.805 0.831 1.00 0.00 N ATOM 481 CA GLY A 36 -6.452 2.499 1.933 1.00 0.00 C ATOM 482 C GLY A 36 -6.787 3.723 2.763 1.00 0.00 C ATOM 483 O GLY A 36 -7.876 4.285 2.642 1.00 0.00 O ATOM 0 H GLY A 36 -4.706 2.244 0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.372 2.066 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.992 1.745 2.572 1.00 0.00 H new ATOM 487 N CYS A 37 -5.851 4.136 3.610 1.00 0.00 N ATOM 488 CA CYS A 37 -6.052 5.299 4.466 1.00 0.00 C ATOM 489 C CYS A 37 -5.532 6.566 3.793 1.00 0.00 C ATOM 490 O CYS A 37 -6.224 7.582 3.741 1.00 0.00 O ATOM 491 CB CYS A 37 -5.349 5.097 5.810 1.00 0.00 C ATOM 492 SG CYS A 37 -3.564 4.764 5.672 1.00 0.00 S ATOM 0 H CYS A 37 -4.944 3.682 3.722 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.123 5.412 4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.496 5.987 6.422 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.823 4.268 6.335 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.351 3.941 4.688 1.00 0.00 H new ATOM 497 N GLY A 38 -4.308 6.497 3.278 1.00 0.00 N ATOM 498 CA GLY A 38 -3.716 7.644 2.615 1.00 0.00 C ATOM 499 C GLY A 38 -2.487 8.159 3.336 1.00 0.00 C ATOM 500 O GLY A 38 -2.343 9.363 3.552 1.00 0.00 O ATOM 0 H GLY A 38 -3.716 5.667 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.447 7.371 1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.455 8.442 2.547 1.00 0.00 H new ATOM 504 N VAL A 39 -1.597 7.246 3.712 1.00 0.00 N ATOM 505 CA VAL A 39 -0.373 7.615 4.414 1.00 0.00 C ATOM 506 C VAL A 39 0.861 7.210 3.616 1.00 0.00 C ATOM 507 O VAL A 39 0.910 6.124 3.038 1.00 0.00 O ATOM 508 CB VAL A 39 -0.307 6.963 5.808 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.040 7.232 6.460 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.443 7.466 6.685 1.00 0.00 C ATOM 0 H VAL A 39 -1.701 6.246 3.542 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.388 8.699 4.529 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.418 5.885 5.692 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.068 6.764 7.444 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.834 6.818 5.839 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.185 8.307 6.566 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.381 6.995 7.666 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.365 8.548 6.796 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.398 7.216 6.222 1.00 0.00 H new ATOM 520 N TRP A 40 1.857 8.088 3.590 1.00 0.00 N ATOM 521 CA TRP A 40 3.093 7.822 2.863 1.00 0.00 C ATOM 522 C TRP A 40 3.948 6.798 3.601 1.00 0.00 C ATOM 523 O TRP A 40 3.850 6.656 4.821 1.00 0.00 O ATOM 524 CB TRP A 40 3.882 9.117 2.666 1.00 0.00 C ATOM 525 CG TRP A 40 3.095 10.193 1.980 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.192 11.041 2.555 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.141 10.535 0.591 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.674 11.889 1.607 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.240 11.600 0.394 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.856 10.046 -0.506 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.037 12.181 -0.855 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.653 10.624 -1.745 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.750 11.683 -1.911 1.00 0.00 C ATOM 0 H TRP A 40 1.833 8.991 4.064 1.00 0.00 H new ATOM 0 HA TRP A 40 2.831 7.413 1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.214 9.483 3.637 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.777 8.903 2.082 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.925 11.044 3.601 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.980 12.616 1.779 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.555 9.231 -0.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.341 12.996 -0.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.199 10.253 -2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.614 12.114 -2.892 1.00 0.00 H new ATOM 544 N HIS A 41 4.787 6.086 2.855 1.00 0.00 N ATOM 545 CA HIS A 41 5.661 5.076 3.441 1.00 0.00 C ATOM 546 C HIS A 41 6.896 4.856 2.572 1.00 0.00 C ATOM 547 O HIS A 41 6.811 4.857 1.343 1.00 0.00 O ATOM 548 CB HIS A 41 4.906 3.758 3.616 1.00 0.00 C ATOM 549 CG HIS A 41 4.164 3.661 4.914 1.00 0.00 C ATOM 550 ND1 HIS A 41 2.894 4.004 5.235 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 4.729 3.164 6.069 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 2.717 3.709 6.564 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 3.839 3.202 7.044 1.00 0.00 N flip ATOM 0 H HIS A 41 4.880 6.190 1.845 1.00 0.00 H new ATOM 0 HA HIS A 41 5.985 5.434 4.418 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.200 3.641 2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.614 2.932 3.549 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.742 2.800 6.162 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.808 3.866 7.126 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.992 2.893 8.004 1.00 0.00 H new ATOM 562 N HIS A 42 8.042 4.669 3.217 1.00 0.00 N ATOM 563 CA HIS A 42 9.295 4.448 2.503 1.00 0.00 C ATOM 564 C HIS A 42 9.175 3.264 1.549 1.00 0.00 C ATOM 565 O HIS A 42 9.165 2.108 1.975 1.00 0.00 O ATOM 566 CB HIS A 42 10.435 4.207 3.493 1.00 0.00 C ATOM 567 CG HIS A 42 10.997 5.467 4.078 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.314 6.648 3.497 1.00 0.00 N flip ATOM 569 CD2 HIS A 42 11.297 5.606 5.416 1.00 0.00 C flip ATOM 570 CE1 HIS A 42 11.794 7.471 4.486 1.00 0.00 C flip ATOM 571 NE2 HIS A 42 11.773 6.819 5.634 1.00 0.00 N flip ATOM 0 H HIS A 42 8.130 4.666 4.233 1.00 0.00 H new ATOM 0 HA HIS A 42 9.514 5.342 1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.075 3.570 4.301 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.234 3.662 2.989 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.215 6.883 2.509 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.164 4.843 6.168 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.134 8.487 4.347 1.00 0.00 H new ATOM 579 N THR A 43 9.083 3.558 0.256 1.00 0.00 N ATOM 580 CA THR A 43 8.962 2.518 -0.758 1.00 0.00 C ATOM 581 C THR A 43 9.934 1.375 -0.492 1.00 0.00 C ATOM 582 O THR A 43 9.589 0.204 -0.655 1.00 0.00 O ATOM 583 CB THR A 43 9.219 3.078 -2.170 1.00 0.00 C ATOM 584 OG1 THR A 43 10.592 3.466 -2.300 1.00 0.00 O ATOM 585 CG2 THR A 43 8.320 4.272 -2.451 1.00 0.00 C ATOM 0 H THR A 43 9.090 4.509 -0.114 1.00 0.00 H new ATOM 0 HA THR A 43 7.940 2.142 -0.705 1.00 0.00 H new ATOM 0 HB THR A 43 8.993 2.296 -2.894 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.748 3.819 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.520 4.650 -3.454 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.276 3.966 -2.380 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.519 5.057 -1.721 1.00 0.00 H new ATOM 593 N ARG A 44 11.149 1.721 -0.081 1.00 0.00 N ATOM 594 CA ARG A 44 12.172 0.722 0.207 1.00 0.00 C ATOM 595 C ARG A 44 11.804 -0.090 1.446 1.00 0.00 C ATOM 596 O ARG A 44 11.879 -1.319 1.440 1.00 0.00 O ATOM 597 CB ARG A 44 13.530 1.396 0.411 1.00 0.00 C ATOM 598 CG ARG A 44 13.540 2.419 1.534 1.00 0.00 C ATOM 599 CD ARG A 44 14.712 3.379 1.403 1.00 0.00 C ATOM 600 NE ARG A 44 15.997 2.685 1.454 1.00 0.00 N ATOM 601 CZ ARG A 44 16.585 2.310 2.584 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.007 2.561 3.751 1.00 0.00 N ATOM 603 NH2 ARG A 44 17.754 1.683 2.549 1.00 0.00 N ATOM 0 H ARG A 44 11.450 2.685 0.060 1.00 0.00 H new ATOM 0 HA ARG A 44 12.234 0.045 -0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.278 0.631 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.826 1.885 -0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.606 2.980 1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.594 1.906 2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.631 3.923 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.667 4.117 2.203 1.00 0.00 H new ATOM 0 HE ARG A 44 16.468 2.477 0.573 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.109 3.043 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.461 2.272 4.618 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.202 1.489 1.653 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.205 1.395 3.418 1.00 0.00 H new ATOM 617 N CYS A 45 11.407 0.605 2.506 1.00 0.00 N ATOM 618 CA CYS A 45 11.029 -0.050 3.753 1.00 0.00 C ATOM 619 C CYS A 45 9.946 -1.097 3.510 1.00 0.00 C ATOM 620 O CYS A 45 10.121 -2.272 3.835 1.00 0.00 O ATOM 621 CB CYS A 45 10.536 0.984 4.767 1.00 0.00 C ATOM 622 SG CYS A 45 11.848 2.062 5.427 1.00 0.00 S ATOM 0 H CYS A 45 11.339 1.622 2.527 1.00 0.00 H new ATOM 0 HA CYS A 45 11.910 -0.550 4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.774 1.604 4.296 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.056 0.464 5.596 1.00 0.00 H new ATOM 0 HG CYS A 45 11.652 2.257 6.697 1.00 0.00 H new ATOM 627 N ILE A 46 8.829 -0.663 2.937 1.00 0.00 N ATOM 628 CA ILE A 46 7.718 -1.562 2.650 1.00 0.00 C ATOM 629 C ILE A 46 8.172 -2.738 1.791 1.00 0.00 C ATOM 630 O ILE A 46 7.576 -3.813 1.828 1.00 0.00 O ATOM 631 CB ILE A 46 6.571 -0.828 1.932 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.073 -0.203 0.629 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.971 0.235 2.840 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.961 0.260 -0.287 1.00 0.00 C ATOM 0 H ILE A 46 8.669 0.306 2.662 1.00 0.00 H new ATOM 0 HA ILE A 46 7.356 -1.933 3.609 1.00 0.00 H new ATOM 0 HB ILE A 46 5.792 -1.551 1.689 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.714 0.646 0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.689 -0.930 0.100 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.161 0.745 2.318 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.581 -0.235 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.740 0.958 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.390 0.692 -1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.332 -0.589 -0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.358 1.011 0.223 1.00 0.00 H new ATOM 646 N GLY A 47 9.233 -2.525 1.018 1.00 0.00 N ATOM 647 CA GLY A 47 9.750 -3.576 0.162 1.00 0.00 C ATOM 648 C GLY A 47 10.246 -3.048 -1.170 1.00 0.00 C ATOM 649 O GLY A 47 11.380 -3.315 -1.567 1.00 0.00 O ATOM 0 H GLY A 47 9.743 -1.643 0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.566 -4.088 0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.969 -4.316 -0.012 1.00 0.00 H new ATOM 653 N ILE A 48 9.394 -2.299 -1.861 1.00 0.00 N ATOM 654 CA ILE A 48 9.752 -1.733 -3.156 1.00 0.00 C ATOM 655 C ILE A 48 11.253 -1.476 -3.247 1.00 0.00 C ATOM 656 O ILE A 48 11.748 -0.453 -2.776 1.00 0.00 O ATOM 657 CB ILE A 48 9.001 -0.415 -3.422 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.535 -0.545 -3.003 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.105 -0.033 -4.891 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.850 -1.769 -3.570 1.00 0.00 C ATOM 0 H ILE A 48 8.451 -2.070 -1.546 1.00 0.00 H new ATOM 0 HA ILE A 48 9.464 -2.465 -3.911 1.00 0.00 H new ATOM 0 HB ILE A 48 9.461 0.374 -2.828 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.478 -0.578 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.994 0.345 -3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.569 0.901 -5.063 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.153 0.095 -5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.667 -0.821 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.814 -1.796 -3.231 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.875 -1.728 -4.659 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.367 -2.666 -3.229 1.00 0.00 H new ATOM 672 N ASN A 49 11.971 -2.412 -3.859 1.00 0.00 N ATOM 673 CA ASN A 49 13.416 -2.287 -4.014 1.00 0.00 C ATOM 674 C ASN A 49 13.762 -1.221 -5.050 1.00 0.00 C ATOM 675 O ASN A 49 12.882 -0.686 -5.722 1.00 0.00 O ATOM 676 CB ASN A 49 14.024 -3.630 -4.425 1.00 0.00 C ATOM 677 CG ASN A 49 14.261 -4.544 -3.239 1.00 0.00 C ATOM 678 OD1 ASN A 49 15.197 -4.344 -2.464 1.00 0.00 O ATOM 679 ND2 ASN A 49 13.413 -5.555 -3.092 1.00 0.00 N ATOM 0 H ASN A 49 11.576 -3.265 -4.256 1.00 0.00 H new ATOM 0 HA ASN A 49 13.835 -1.985 -3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.360 -4.124 -5.134 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.968 -3.456 -4.940 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.523 -6.204 -2.313 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.651 -5.683 -3.758 1.00 0.00 H new ATOM 686 N ASN A 50 15.050 -0.919 -5.172 1.00 0.00 N ATOM 687 CA ASN A 50 15.513 0.082 -6.126 1.00 0.00 C ATOM 688 C ASN A 50 15.111 -0.294 -7.549 1.00 0.00 C ATOM 689 O ASN A 50 14.833 0.573 -8.376 1.00 0.00 O ATOM 690 CB ASN A 50 17.033 0.237 -6.038 1.00 0.00 C ATOM 691 CG ASN A 50 17.536 1.448 -6.800 1.00 0.00 C ATOM 692 OD1 ASN A 50 17.063 2.566 -6.593 1.00 0.00 O ATOM 693 ND2 ASN A 50 18.500 1.230 -7.687 1.00 0.00 N ATOM 0 H ASN A 50 15.792 -1.353 -4.622 1.00 0.00 H new ATOM 0 HA ASN A 50 15.042 1.032 -5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.327 0.322 -4.992 1.00 0.00 H new ATOM 0 HB3 ASN A 50 17.510 -0.660 -6.431 1.00 0.00 H new ATOM 0 HD21 ASN A 50 18.879 2.006 -8.230 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.862 0.286 -7.825 1.00 0.00 H new ATOM 700 N ALA A 51 15.082 -1.594 -7.825 1.00 0.00 N ATOM 701 CA ALA A 51 14.711 -2.086 -9.146 1.00 0.00 C ATOM 702 C ALA A 51 13.203 -2.015 -9.355 1.00 0.00 C ATOM 703 O ALA A 51 12.727 -1.402 -10.311 1.00 0.00 O ATOM 704 CB ALA A 51 15.206 -3.512 -9.336 1.00 0.00 C ATOM 0 H ALA A 51 15.311 -2.325 -7.151 1.00 0.00 H new ATOM 0 HA ALA A 51 15.185 -1.446 -9.891 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.922 -3.867 -10.327 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.291 -3.536 -9.239 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.760 -4.156 -8.578 1.00 0.00 H new ATOM 710 N ASP A 52 12.455 -2.645 -8.456 1.00 0.00 N ATOM 711 CA ASP A 52 11.000 -2.653 -8.541 1.00 0.00 C ATOM 712 C ASP A 52 10.461 -1.245 -8.773 1.00 0.00 C ATOM 713 O ASP A 52 11.203 -0.266 -8.695 1.00 0.00 O ATOM 714 CB ASP A 52 10.395 -3.241 -7.265 1.00 0.00 C ATOM 715 CG ASP A 52 8.946 -3.648 -7.444 1.00 0.00 C ATOM 716 OD1 ASP A 52 8.574 -4.031 -8.573 1.00 0.00 O ATOM 717 OD2 ASP A 52 8.184 -3.583 -6.457 1.00 0.00 O ATOM 0 H ASP A 52 12.833 -3.157 -7.659 1.00 0.00 H new ATOM 0 HA ASP A 52 10.714 -3.276 -9.389 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.978 -4.109 -6.957 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.467 -2.508 -6.461 1.00 0.00 H new ATOM 722 N ALA A 53 9.166 -1.151 -9.057 1.00 0.00 N ATOM 723 CA ALA A 53 8.529 0.137 -9.299 1.00 0.00 C ATOM 724 C ALA A 53 7.381 0.373 -8.323 1.00 0.00 C ATOM 725 O ALA A 53 7.022 -0.512 -7.545 1.00 0.00 O ATOM 726 CB ALA A 53 8.029 0.218 -10.734 1.00 0.00 C ATOM 0 H ALA A 53 8.538 -1.952 -9.125 1.00 0.00 H new ATOM 0 HA ALA A 53 9.273 0.918 -9.141 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.555 1.186 -10.900 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.869 0.103 -11.419 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.304 -0.576 -10.912 1.00 0.00 H new ATOM 732 N LEU A 54 6.809 1.571 -8.368 1.00 0.00 N ATOM 733 CA LEU A 54 5.702 1.924 -7.487 1.00 0.00 C ATOM 734 C LEU A 54 4.391 1.333 -7.996 1.00 0.00 C ATOM 735 O LEU A 54 3.963 1.586 -9.123 1.00 0.00 O ATOM 736 CB LEU A 54 5.579 3.445 -7.374 1.00 0.00 C ATOM 737 CG LEU A 54 6.626 4.140 -6.504 1.00 0.00 C ATOM 738 CD1 LEU A 54 6.659 5.632 -6.797 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.345 3.891 -5.029 1.00 0.00 C ATOM 0 H LEU A 54 7.094 2.314 -9.006 1.00 0.00 H new ATOM 0 HA LEU A 54 5.908 1.508 -6.501 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.630 3.869 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.592 3.681 -6.978 1.00 0.00 H new ATOM 0 HG LEU A 54 7.604 3.722 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.410 6.110 -6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.909 5.791 -7.846 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.681 6.066 -6.587 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.100 4.393 -4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.359 4.281 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.374 2.820 -4.829 1.00 0.00 H new ATOM 751 N PRO A 55 3.735 0.528 -7.147 1.00 0.00 N ATOM 752 CA PRO A 55 2.462 -0.114 -7.489 1.00 0.00 C ATOM 753 C PRO A 55 1.315 0.887 -7.580 1.00 0.00 C ATOM 754 O PRO A 55 1.401 1.994 -7.049 1.00 0.00 O ATOM 755 CB PRO A 55 2.233 -1.086 -6.329 1.00 0.00 C ATOM 756 CG PRO A 55 2.988 -0.498 -5.187 1.00 0.00 C ATOM 757 CD PRO A 55 4.186 0.182 -5.789 1.00 0.00 C ATOM 0 HA PRO A 55 2.497 -0.596 -8.466 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.173 -1.181 -6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.596 -2.085 -6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.372 0.213 -4.636 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.292 -1.271 -4.481 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.472 1.068 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.054 -0.477 -5.810 1.00 0.00 H new ATOM 765 N SER A 56 0.242 0.489 -8.255 1.00 0.00 N ATOM 766 CA SER A 56 -0.922 1.353 -8.419 1.00 0.00 C ATOM 767 C SER A 56 -1.649 1.541 -7.091 1.00 0.00 C ATOM 768 O SER A 56 -2.099 2.640 -6.766 1.00 0.00 O ATOM 769 CB SER A 56 -1.878 0.765 -9.458 1.00 0.00 C ATOM 770 OG SER A 56 -3.121 1.446 -9.451 1.00 0.00 O ATOM 0 H SER A 56 0.154 -0.426 -8.697 1.00 0.00 H new ATOM 0 HA SER A 56 -0.575 2.327 -8.765 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.429 0.832 -10.449 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.038 -0.293 -9.251 1.00 0.00 H new ATOM 0 HG SER A 56 -3.714 1.052 -10.125 1.00 0.00 H new ATOM 776 N LYS A 57 -1.761 0.460 -6.326 1.00 0.00 N ATOM 777 CA LYS A 57 -2.432 0.504 -5.032 1.00 0.00 C ATOM 778 C LYS A 57 -1.602 -0.203 -3.965 1.00 0.00 C ATOM 779 O LYS A 57 -1.148 -1.330 -4.164 1.00 0.00 O ATOM 780 CB LYS A 57 -3.815 -0.144 -5.130 1.00 0.00 C ATOM 781 CG LYS A 57 -3.784 -1.569 -5.655 1.00 0.00 C ATOM 782 CD LYS A 57 -5.057 -2.321 -5.304 1.00 0.00 C ATOM 783 CE LYS A 57 -5.042 -3.734 -5.865 1.00 0.00 C ATOM 784 NZ LYS A 57 -3.961 -4.560 -5.259 1.00 0.00 N ATOM 0 H LYS A 57 -1.395 -0.458 -6.580 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.547 1.549 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.280 -0.139 -4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.445 0.461 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.655 -1.556 -6.737 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.924 -2.093 -5.237 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.171 -2.360 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.919 -1.782 -5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.007 -4.208 -5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.906 -3.694 -6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.087 -5.554 -5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.036 -4.222 -5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.004 -4.482 -4.223 1.00 0.00 H new ATOM 798 N PHE A 58 -1.410 0.465 -2.833 1.00 0.00 N ATOM 799 CA PHE A 58 -0.635 -0.100 -1.734 1.00 0.00 C ATOM 800 C PHE A 58 -1.375 0.059 -0.409 1.00 0.00 C ATOM 801 O PHE A 58 -1.877 1.138 -0.091 1.00 0.00 O ATOM 802 CB PHE A 58 0.736 0.574 -1.649 1.00 0.00 C ATOM 803 CG PHE A 58 1.308 0.597 -0.261 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.827 -0.555 0.308 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.326 1.771 0.475 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.353 -0.536 1.586 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.852 1.795 1.754 1.00 0.00 C ATOM 808 CZ PHE A 58 2.367 0.640 2.309 1.00 0.00 C ATOM 0 H PHE A 58 -1.780 1.398 -2.652 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.498 -1.164 -1.929 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.429 0.054 -2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.652 1.597 -2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.820 -1.478 -0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.925 2.677 0.045 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.753 -1.441 2.019 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.860 2.716 2.318 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.780 0.657 3.307 1.00 0.00 H new ATOM 818 N LEU A 59 -1.439 -1.022 0.359 1.00 0.00 N ATOM 819 CA LEU A 59 -2.118 -1.005 1.651 1.00 0.00 C ATOM 820 C LEU A 59 -1.133 -1.259 2.787 1.00 0.00 C ATOM 821 O LEU A 59 -0.412 -2.257 2.787 1.00 0.00 O ATOM 822 CB LEU A 59 -3.229 -2.055 1.679 1.00 0.00 C ATOM 823 CG LEU A 59 -4.570 -1.630 1.079 1.00 0.00 C ATOM 824 CD1 LEU A 59 -4.460 -1.493 -0.431 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.659 -2.627 1.448 1.00 0.00 C ATOM 0 H LEU A 59 -1.029 -1.922 0.110 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.557 -0.017 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.879 -2.939 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.395 -2.352 2.715 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.839 -0.658 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.424 -1.190 -0.840 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.710 -0.741 -0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.167 -2.450 -0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.606 -2.309 1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.396 -3.612 1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.756 -2.675 2.533 1.00 0.00 H new ATOM 837 N CYS A 60 -1.109 -0.350 3.756 1.00 0.00 N ATOM 838 CA CYS A 60 -0.214 -0.476 4.901 1.00 0.00 C ATOM 839 C CYS A 60 -0.641 -1.632 5.801 1.00 0.00 C ATOM 840 O CYS A 60 -1.829 -1.929 5.927 1.00 0.00 O ATOM 841 CB CYS A 60 -0.191 0.827 5.702 1.00 0.00 C ATOM 842 SG CYS A 60 -1.813 1.317 6.371 1.00 0.00 S ATOM 0 H CYS A 60 -1.699 0.482 3.771 1.00 0.00 H new ATOM 0 HA CYS A 60 0.789 -0.682 4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.514 0.721 6.527 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.183 1.627 5.063 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.736 1.086 5.485 1.00 0.00 H new ATOM 847 N PHE A 61 0.336 -2.281 6.425 1.00 0.00 N ATOM 848 CA PHE A 61 0.063 -3.405 7.313 1.00 0.00 C ATOM 849 C PHE A 61 -1.259 -3.207 8.049 1.00 0.00 C ATOM 850 O PHE A 61 -2.013 -4.157 8.259 1.00 0.00 O ATOM 851 CB PHE A 61 1.201 -3.574 8.321 1.00 0.00 C ATOM 852 CG PHE A 61 1.357 -2.404 9.251 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.059 -1.277 8.855 1.00 0.00 C ATOM 854 CD2 PHE A 61 0.801 -2.432 10.520 1.00 0.00 C ATOM 855 CE1 PHE A 61 2.204 -0.200 9.709 1.00 0.00 C ATOM 856 CE2 PHE A 61 0.943 -1.357 11.378 1.00 0.00 C ATOM 857 CZ PHE A 61 1.645 -0.240 10.971 1.00 0.00 C ATOM 0 H PHE A 61 1.325 -2.048 6.332 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.011 -4.307 6.705 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.024 -4.474 8.909 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.135 -3.725 7.780 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.497 -1.240 7.869 1.00 0.00 H new ATOM 0 HD2 PHE A 61 0.250 -3.303 10.843 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.754 0.673 9.389 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.506 -1.391 12.365 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.757 0.601 11.639 1.00 0.00 H new ATOM 867 N ARG A 62 -1.533 -1.966 8.438 1.00 0.00 N ATOM 868 CA ARG A 62 -2.762 -1.643 9.152 1.00 0.00 C ATOM 869 C ARG A 62 -3.982 -1.863 8.262 1.00 0.00 C ATOM 870 O ARG A 62 -4.908 -2.587 8.627 1.00 0.00 O ATOM 871 CB ARG A 62 -2.728 -0.194 9.640 1.00 0.00 C ATOM 872 CG ARG A 62 -4.106 0.418 9.828 1.00 0.00 C ATOM 873 CD ARG A 62 -4.735 -0.017 11.142 1.00 0.00 C ATOM 874 NE ARG A 62 -5.319 -1.353 11.054 1.00 0.00 N ATOM 875 CZ ARG A 62 -5.901 -1.971 12.076 1.00 0.00 C ATOM 876 NH1 ARG A 62 -5.976 -1.375 13.258 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.409 -3.186 11.917 1.00 0.00 N ATOM 0 H ARG A 62 -0.920 -1.168 8.271 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.837 -2.307 10.013 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.189 -0.151 10.586 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.167 0.408 8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.029 1.505 9.803 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -4.751 0.125 9.000 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.980 -0.003 11.928 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -5.507 0.698 11.429 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.278 -1.839 10.158 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.587 -0.441 13.384 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.423 -1.851 14.042 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.353 -3.647 11.009 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.855 -3.659 12.703 1.00 0.00 H new ATOM 891 N CYS A 63 -3.975 -1.232 7.092 1.00 0.00 N ATOM 892 CA CYS A 63 -5.080 -1.357 6.150 1.00 0.00 C ATOM 893 C CYS A 63 -5.357 -2.823 5.827 1.00 0.00 C ATOM 894 O CYS A 63 -6.510 -3.229 5.677 1.00 0.00 O ATOM 895 CB CYS A 63 -4.769 -0.590 4.863 1.00 0.00 C ATOM 896 SG CYS A 63 -5.127 1.194 4.956 1.00 0.00 S ATOM 0 H CYS A 63 -3.216 -0.629 6.774 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.970 -0.931 6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.716 -0.726 4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.346 -1.023 4.046 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.421 1.825 4.065 1.00 0.00 H new ATOM 901 N ILE A 64 -4.292 -3.610 5.721 1.00 0.00 N ATOM 902 CA ILE A 64 -4.420 -5.030 5.417 1.00 0.00 C ATOM 903 C ILE A 64 -5.664 -5.623 6.072 1.00 0.00 C ATOM 904 O ILE A 64 -6.476 -6.269 5.412 1.00 0.00 O ATOM 905 CB ILE A 64 -3.183 -5.820 5.884 1.00 0.00 C ATOM 906 CG1 ILE A 64 -1.919 -5.266 5.222 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.348 -7.299 5.568 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.939 -5.353 3.712 1.00 0.00 C ATOM 0 H ILE A 64 -3.331 -3.289 5.841 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.507 -5.113 4.334 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.085 -5.709 6.964 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.792 -4.224 5.516 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.053 -5.811 5.598 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.466 -7.844 5.904 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.229 -7.684 6.081 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.467 -7.430 4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.012 -4.942 3.312 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.035 -6.396 3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -2.785 -4.784 3.326 1.00 0.00 H new ATOM 920 N GLU A 65 -5.805 -5.395 7.374 1.00 0.00 N ATOM 921 CA GLU A 65 -6.951 -5.905 8.118 1.00 0.00 C ATOM 922 C GLU A 65 -8.047 -4.849 8.223 1.00 0.00 C ATOM 923 O GLU A 65 -9.227 -5.140 8.025 1.00 0.00 O ATOM 924 CB GLU A 65 -6.521 -6.350 9.518 1.00 0.00 C ATOM 925 CG GLU A 65 -6.082 -7.803 9.586 1.00 0.00 C ATOM 926 CD GLU A 65 -5.234 -8.099 10.808 1.00 0.00 C ATOM 927 OE1 GLU A 65 -4.147 -7.497 10.934 1.00 0.00 O ATOM 928 OE2 GLU A 65 -5.656 -8.932 11.637 1.00 0.00 O ATOM 0 H GLU A 65 -5.141 -4.861 7.935 1.00 0.00 H new ATOM 0 HA GLU A 65 -7.349 -6.764 7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.702 -5.715 9.856 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.350 -6.197 10.209 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -6.963 -8.445 9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -5.517 -8.050 8.687 1.00 0.00 H new ATOM 935 N LEU A 66 -7.648 -3.621 8.536 1.00 0.00 N ATOM 936 CA LEU A 66 -8.595 -2.519 8.668 1.00 0.00 C ATOM 937 C LEU A 66 -9.468 -2.399 7.422 1.00 0.00 C ATOM 938 O LEU A 66 -10.509 -1.742 7.442 1.00 0.00 O ATOM 939 CB LEU A 66 -7.850 -1.205 8.910 1.00 0.00 C ATOM 940 CG LEU A 66 -8.606 0.073 8.545 1.00 0.00 C ATOM 941 CD1 LEU A 66 -8.176 1.222 9.444 1.00 0.00 C ATOM 942 CD2 LEU A 66 -8.382 0.425 7.081 1.00 0.00 C ATOM 0 H LEU A 66 -6.675 -3.363 8.703 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.239 -2.727 9.523 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.578 -1.154 9.964 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -6.920 -1.228 8.342 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.671 -0.101 8.697 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.724 2.123 9.170 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -8.388 0.970 10.483 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.107 1.397 9.324 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.927 1.337 6.839 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.318 0.580 6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.740 -0.390 6.452 1.00 0.00 H new ATOM 954 N SER A 67 -9.038 -3.041 6.341 1.00 0.00 N ATOM 955 CA SER A 67 -9.780 -3.006 5.086 1.00 0.00 C ATOM 956 C SER A 67 -10.965 -3.965 5.127 1.00 0.00 C ATOM 957 O SER A 67 -10.804 -5.175 4.979 1.00 0.00 O ATOM 958 CB SER A 67 -8.861 -3.363 3.916 1.00 0.00 C ATOM 959 OG SER A 67 -9.487 -3.091 2.674 1.00 0.00 O ATOM 0 H SER A 67 -8.180 -3.592 6.309 1.00 0.00 H new ATOM 0 HA SER A 67 -10.160 -1.994 4.946 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.934 -2.795 3.991 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.594 -4.418 3.969 1.00 0.00 H new ATOM 0 HG SER A 67 -8.879 -3.326 1.943 1.00 0.00 H new