USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=17 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 140:sc= 1.2 USER MOD Set 1.2: A 38 CYS SG : rot 139:sc= 0.226 USER MOD Set 1.3: A 66 CYS SG : rot -131:sc= -0.124 USER MOD Set 1.4: A 69 CYS SG : rot 147:sc= 1.25 USER MOD Set 2.1: A 19 CYS SG : rot 120:sc= -0.458 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.393 USER MOD Set 2.3: A 27 THR OG1 : rot 68:sc= -0.508 USER MOD Set 2.4: A 30 MET CE :methyl -145:sc= -0.0447 (180deg=-1.35) USER MOD Set 2.5: A 43 HIS :FLIP no HD1:sc= -3.93! C(o=-6.7!,f=-5.5!) USER MOD Set 2.6: A 46 CYS SG : rot -138:sc= -0.918 USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0123) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.47! C(o=-7.3!,f=-2.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.00741 X(o=0.0074,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -4.19! C(o=-4.2!,f=-4.1!) USER MOD Single : A 42 GLN : amide:sc= -4.07! C(o=-4.1!,f=-6.5!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -88:sc= 0.137 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.463 6.724 4.265 1.00 0.00 N ATOM 193 CA LYS A 16 0.442 6.077 5.571 1.00 0.00 C ATOM 194 C LYS A 16 1.824 5.546 5.938 1.00 0.00 C ATOM 195 O LYS A 16 2.355 5.854 7.005 1.00 0.00 O ATOM 196 CB LYS A 16 -0.575 4.933 5.580 1.00 0.00 C ATOM 197 CG LYS A 16 -0.561 4.117 6.862 1.00 0.00 C ATOM 198 CD LYS A 16 -1.393 4.775 7.950 1.00 0.00 C ATOM 199 CE LYS A 16 -2.882 4.611 7.689 1.00 0.00 C ATOM 200 NZ LYS A 16 -3.357 3.241 8.026 1.00 0.00 N ATOM 0 HA LYS A 16 0.150 6.821 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.573 5.344 5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.374 4.273 4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.946 3.117 6.662 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.466 4.000 7.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.142 4.338 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.147 5.835 8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.436 5.342 8.277 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.092 4.820 6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.390 3.195 7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.909 2.552 7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.104 3.018 9.010 1.00 0.00 H new ATOM 214 N VAL A 17 2.402 4.748 5.047 1.00 0.00 N ATOM 215 CA VAL A 17 3.724 4.176 5.276 1.00 0.00 C ATOM 216 C VAL A 17 3.686 3.130 6.384 1.00 0.00 C ATOM 217 O VAL A 17 4.446 3.205 7.349 1.00 0.00 O ATOM 218 CB VAL A 17 4.749 5.264 5.647 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.165 4.719 5.550 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.576 6.485 4.756 1.00 0.00 C ATOM 0 H VAL A 17 1.976 4.482 4.159 1.00 0.00 H new ATOM 0 HA VAL A 17 4.030 3.702 4.343 1.00 0.00 H new ATOM 0 HB VAL A 17 4.573 5.568 6.679 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.875 5.502 5.816 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.279 3.878 6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.357 4.385 4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.308 7.244 5.032 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.724 6.199 3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.571 6.888 4.882 1.00 0.00 H new ATOM 230 N ARG A 18 2.796 2.154 6.238 1.00 0.00 N ATOM 231 CA ARG A 18 2.658 1.092 7.227 1.00 0.00 C ATOM 232 C ARG A 18 3.683 -0.012 6.987 1.00 0.00 C ATOM 233 O ARG A 18 3.390 -1.195 7.158 1.00 0.00 O ATOM 234 CB ARG A 18 1.244 0.507 7.186 1.00 0.00 C ATOM 235 CG ARG A 18 0.291 1.148 8.180 1.00 0.00 C ATOM 236 CD ARG A 18 0.698 0.851 9.615 1.00 0.00 C ATOM 237 NE ARG A 18 0.774 -0.584 9.875 1.00 0.00 N ATOM 238 CZ ARG A 18 0.843 -1.107 11.095 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.845 -0.317 12.159 1.00 0.00 N ATOM 240 NH2 ARG A 18 0.910 -2.423 11.251 1.00 0.00 N ATOM 0 H ARG A 18 2.160 2.077 5.444 1.00 0.00 H new ATOM 0 HA ARG A 18 2.837 1.523 8.212 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.840 0.625 6.180 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.297 -0.563 7.385 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.271 2.226 8.022 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.720 0.781 8.004 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.666 1.309 9.820 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.020 1.306 10.297 1.00 0.00 H new ATOM 0 HE ARG A 18 0.774 -1.219 9.077 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.793 0.695 12.043 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.898 -0.721 13.094 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.909 -3.034 10.434 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.963 -2.823 12.188 1.00 0.00 H new ATOM 254 N CYS A 19 4.888 0.384 6.589 1.00 0.00 N ATOM 255 CA CYS A 19 5.958 -0.571 6.324 1.00 0.00 C ATOM 256 C CYS A 19 6.490 -1.167 7.624 1.00 0.00 C ATOM 257 O CYS A 19 6.318 -0.592 8.699 1.00 0.00 O ATOM 258 CB CYS A 19 7.096 0.107 5.557 1.00 0.00 C ATOM 259 SG CYS A 19 8.405 -1.034 5.008 1.00 0.00 S ATOM 0 H CYS A 19 5.148 1.360 6.443 1.00 0.00 H new ATOM 0 HA CYS A 19 5.549 -1.378 5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.681 0.614 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.540 0.875 6.191 1.00 0.00 H new ATOM 0 HG CYS A 19 8.498 -0.997 3.712 1.00 0.00 H new ATOM 264 N VAL A 20 7.136 -2.323 7.517 1.00 0.00 N ATOM 265 CA VAL A 20 7.695 -2.997 8.683 1.00 0.00 C ATOM 266 C VAL A 20 8.726 -2.120 9.383 1.00 0.00 C ATOM 267 O VAL A 20 9.032 -2.320 10.559 1.00 0.00 O ATOM 268 CB VAL A 20 8.353 -4.335 8.296 1.00 0.00 C ATOM 269 CG1 VAL A 20 7.294 -5.382 7.987 1.00 0.00 C ATOM 270 CG2 VAL A 20 9.289 -4.145 7.111 1.00 0.00 C ATOM 0 H VAL A 20 7.285 -2.813 6.635 1.00 0.00 H new ATOM 0 HA VAL A 20 6.866 -3.192 9.364 1.00 0.00 H new ATOM 0 HB VAL A 20 8.942 -4.688 9.142 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.778 -6.320 7.716 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.669 -5.537 8.866 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.675 -5.040 7.157 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.745 -5.100 6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.724 -3.768 6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.069 -3.430 7.374 1.00 0.00 H new ATOM 280 N CYS A 21 9.259 -1.146 8.654 1.00 0.00 N ATOM 281 CA CYS A 21 10.257 -0.236 9.204 1.00 0.00 C ATOM 282 C CYS A 21 9.677 0.572 10.362 1.00 0.00 C ATOM 283 O CYS A 21 10.413 1.159 11.153 1.00 0.00 O ATOM 284 CB CYS A 21 10.771 0.709 8.116 1.00 0.00 C ATOM 285 SG CYS A 21 11.822 -0.098 6.866 1.00 0.00 S ATOM 0 H CYS A 21 9.016 -0.966 7.680 1.00 0.00 H new ATOM 0 HA CYS A 21 11.088 -0.833 9.580 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.918 1.168 7.616 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.337 1.514 8.586 1.00 0.00 H new ATOM 0 HG CYS A 21 12.205 0.781 5.988 1.00 0.00 H new ATOM 290 N GLY A 22 8.351 0.596 10.453 1.00 0.00 N ATOM 291 CA GLY A 22 7.694 1.333 11.517 1.00 0.00 C ATOM 292 C GLY A 22 7.990 2.819 11.460 1.00 0.00 C ATOM 293 O GLY A 22 8.169 3.462 12.493 1.00 0.00 O ATOM 0 H GLY A 22 7.720 0.119 9.809 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.617 1.177 11.452 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.015 0.938 12.481 1.00 0.00 H new ATOM 297 N ASN A 23 8.043 3.364 10.250 1.00 0.00 N ATOM 298 CA ASN A 23 8.321 4.784 10.062 1.00 0.00 C ATOM 299 C ASN A 23 7.231 5.446 9.226 1.00 0.00 C ATOM 300 O ASN A 23 6.385 4.770 8.642 1.00 0.00 O ATOM 301 CB ASN A 23 9.682 4.973 9.390 1.00 0.00 C ATOM 302 CG ASN A 23 10.351 6.273 9.792 1.00 0.00 C ATOM 303 OD1 ASN A 23 10.009 7.353 9.099 1.00 0.00 O flip ATOM 304 ND2 ASN A 23 11.164 6.306 10.716 1.00 0.00 N flip ATOM 0 H ASN A 23 7.897 2.845 9.384 1.00 0.00 H new ATOM 0 HA ASN A 23 8.339 5.259 11.043 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.332 4.138 9.651 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.555 4.953 8.308 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.397 5.451 11.221 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.605 7.188 10.976 1.00 0.00 H new ATOM 311 N SER A 24 7.259 6.774 9.172 1.00 0.00 N ATOM 312 CA SER A 24 6.272 7.529 8.410 1.00 0.00 C ATOM 313 C SER A 24 6.949 8.400 7.356 1.00 0.00 C ATOM 314 O SER A 24 6.543 9.539 7.120 1.00 0.00 O ATOM 315 CB SER A 24 5.431 8.401 9.345 1.00 0.00 C ATOM 316 OG SER A 24 6.255 9.232 10.144 1.00 0.00 O ATOM 0 H SER A 24 7.955 7.349 9.647 1.00 0.00 H new ATOM 0 HA SER A 24 5.619 6.818 7.904 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.749 9.016 8.758 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.818 7.767 9.986 1.00 0.00 H new ATOM 0 HG SER A 24 5.695 9.781 10.732 1.00 0.00 H new ATOM 322 N LEU A 25 7.984 7.857 6.725 1.00 0.00 N ATOM 323 CA LEU A 25 8.720 8.584 5.696 1.00 0.00 C ATOM 324 C LEU A 25 8.489 7.964 4.322 1.00 0.00 C ATOM 325 O LEU A 25 8.130 6.792 4.212 1.00 0.00 O ATOM 326 CB LEU A 25 10.215 8.592 6.020 1.00 0.00 C ATOM 327 CG LEU A 25 10.938 7.252 5.886 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.460 7.066 4.469 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.076 7.156 6.892 1.00 0.00 C ATOM 0 H LEU A 25 8.333 6.916 6.908 1.00 0.00 H new ATOM 0 HA LEU A 25 8.353 9.610 5.678 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.704 9.313 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.343 8.951 7.041 1.00 0.00 H new ATOM 0 HG LEU A 25 10.225 6.455 6.097 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.972 6.107 4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.626 7.089 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.157 7.869 4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.579 6.195 6.782 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.788 7.961 6.713 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.677 7.242 7.902 1.00 0.00 H new ATOM 341 N GLU A 26 8.700 8.758 3.277 1.00 0.00 N ATOM 342 CA GLU A 26 8.516 8.286 1.910 1.00 0.00 C ATOM 343 C GLU A 26 9.847 8.250 1.163 1.00 0.00 C ATOM 344 O GLU A 26 10.673 9.153 1.297 1.00 0.00 O ATOM 345 CB GLU A 26 7.525 9.183 1.166 1.00 0.00 C ATOM 346 CG GLU A 26 6.189 9.331 1.873 1.00 0.00 C ATOM 347 CD GLU A 26 5.510 10.652 1.567 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.047 10.829 0.420 1.00 0.00 O ATOM 349 OE2 GLU A 26 5.441 11.509 2.473 1.00 0.00 O ATOM 0 H GLU A 26 8.998 9.731 3.351 1.00 0.00 H new ATOM 0 HA GLU A 26 8.116 7.273 1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.969 10.170 1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.356 8.775 0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.533 8.512 1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.340 9.245 2.949 1.00 0.00 H new ATOM 356 N THR A 27 10.048 7.198 0.374 1.00 0.00 N ATOM 357 CA THR A 27 11.277 7.042 -0.393 1.00 0.00 C ATOM 358 C THR A 27 11.050 7.362 -1.866 1.00 0.00 C ATOM 359 O THR A 27 9.918 7.588 -2.295 1.00 0.00 O ATOM 360 CB THR A 27 11.839 5.614 -0.269 1.00 0.00 C ATOM 361 OG1 THR A 27 10.973 4.688 -0.935 1.00 0.00 O ATOM 362 CG2 THR A 27 11.989 5.215 1.191 1.00 0.00 C ATOM 0 H THR A 27 9.375 6.442 0.250 1.00 0.00 H new ATOM 0 HA THR A 27 12.000 7.745 0.021 1.00 0.00 H new ATOM 0 HB THR A 27 12.823 5.593 -0.737 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.005 4.847 -1.901 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.388 4.202 1.252 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.671 5.904 1.688 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.016 5.252 1.680 1.00 0.00 H new ATOM 370 N ASP A 28 12.132 7.377 -2.636 1.00 0.00 N ATOM 371 CA ASP A 28 12.050 7.667 -4.063 1.00 0.00 C ATOM 372 C ASP A 28 10.874 6.934 -4.700 1.00 0.00 C ATOM 373 O ASP A 28 10.113 7.516 -5.474 1.00 0.00 O ATOM 374 CB ASP A 28 13.352 7.270 -4.761 1.00 0.00 C ATOM 375 CG ASP A 28 14.566 7.453 -3.871 1.00 0.00 C ATOM 376 OD1 ASP A 28 14.879 8.612 -3.525 1.00 0.00 O ATOM 377 OD2 ASP A 28 15.201 6.438 -3.519 1.00 0.00 O ATOM 0 H ASP A 28 13.076 7.192 -2.297 1.00 0.00 H new ATOM 0 HA ASP A 28 11.894 8.739 -4.182 1.00 0.00 H new ATOM 0 HB2 ASP A 28 13.289 6.228 -5.075 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.474 7.868 -5.664 1.00 0.00 H new ATOM 382 N SER A 29 10.731 5.655 -4.370 1.00 0.00 N ATOM 383 CA SER A 29 9.650 4.841 -4.914 1.00 0.00 C ATOM 384 C SER A 29 8.912 4.105 -3.800 1.00 0.00 C ATOM 385 O SER A 29 9.495 3.770 -2.770 1.00 0.00 O ATOM 386 CB SER A 29 10.200 3.836 -5.928 1.00 0.00 C ATOM 387 OG SER A 29 10.371 4.436 -7.200 1.00 0.00 O ATOM 0 H SER A 29 11.350 5.160 -3.728 1.00 0.00 H new ATOM 0 HA SER A 29 8.946 5.504 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.154 3.445 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.519 2.989 -6.011 1.00 0.00 H new ATOM 0 HG SER A 29 10.725 3.773 -7.829 1.00 0.00 H new ATOM 393 N MET A 30 7.624 3.856 -4.016 1.00 0.00 N ATOM 394 CA MET A 30 6.805 3.159 -3.032 1.00 0.00 C ATOM 395 C MET A 30 5.607 2.489 -3.697 1.00 0.00 C ATOM 396 O MET A 30 5.091 2.977 -4.703 1.00 0.00 O ATOM 397 CB MET A 30 6.326 4.133 -1.953 1.00 0.00 C ATOM 398 CG MET A 30 7.440 4.634 -1.048 1.00 0.00 C ATOM 399 SD MET A 30 6.830 5.672 0.294 1.00 0.00 S ATOM 400 CE MET A 30 6.416 4.433 1.519 1.00 0.00 C ATOM 0 H MET A 30 7.126 4.127 -4.864 1.00 0.00 H new ATOM 0 HA MET A 30 7.419 2.387 -2.568 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.847 4.987 -2.433 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.567 3.643 -1.344 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.974 3.781 -0.629 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.159 5.199 -1.642 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.534 4.751 2.075 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.210 3.485 1.022 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.252 4.308 2.207 1.00 0.00 H new ATOM 410 N ILE A 31 5.171 1.369 -3.130 1.00 0.00 N ATOM 411 CA ILE A 31 4.033 0.634 -3.669 1.00 0.00 C ATOM 412 C ILE A 31 2.856 0.655 -2.700 1.00 0.00 C ATOM 413 O ILE A 31 3.028 0.462 -1.497 1.00 0.00 O ATOM 414 CB ILE A 31 4.404 -0.828 -3.979 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.946 -1.516 -2.724 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.424 -0.889 -5.106 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.456 -2.918 -2.976 1.00 0.00 C ATOM 0 H ILE A 31 5.588 0.951 -2.298 1.00 0.00 H new ATOM 0 HA ILE A 31 3.745 1.131 -4.595 1.00 0.00 H new ATOM 0 HB ILE A 31 3.506 -1.355 -4.301 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.754 -0.913 -2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.158 -1.554 -1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.676 -1.929 -5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.004 -0.432 -6.002 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.324 -0.350 -4.812 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.825 -3.344 -2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.645 -3.536 -3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.266 -2.885 -3.705 1.00 0.00 H new ATOM 429 N GLN A 32 1.662 0.888 -3.233 1.00 0.00 N ATOM 430 CA GLN A 32 0.456 0.932 -2.415 1.00 0.00 C ATOM 431 C GLN A 32 -0.317 -0.380 -2.513 1.00 0.00 C ATOM 432 O GLN A 32 -0.441 -0.960 -3.591 1.00 0.00 O ATOM 433 CB GLN A 32 -0.437 2.097 -2.847 1.00 0.00 C ATOM 434 CG GLN A 32 -1.765 2.152 -2.109 1.00 0.00 C ATOM 435 CD GLN A 32 -2.563 3.399 -2.436 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.953 3.618 -3.583 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.810 4.225 -1.426 1.00 0.00 N ATOM 0 H GLN A 32 1.503 1.049 -4.228 1.00 0.00 H new ATOM 0 HA GLN A 32 0.757 1.079 -1.378 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.098 3.033 -2.686 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.629 2.020 -3.917 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.354 1.271 -2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.582 2.114 -1.035 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.467 4.004 -0.491 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.342 5.080 -1.585 1.00 0.00 H new ATOM 446 N CYS A 33 -0.834 -0.841 -1.379 1.00 0.00 N ATOM 447 CA CYS A 33 -1.594 -2.085 -1.335 1.00 0.00 C ATOM 448 C CYS A 33 -2.835 -1.996 -2.220 1.00 0.00 C ATOM 449 O CYS A 33 -3.517 -0.972 -2.246 1.00 0.00 O ATOM 450 CB CYS A 33 -2.002 -2.407 0.104 1.00 0.00 C ATOM 451 SG CYS A 33 -2.381 -4.166 0.393 1.00 0.00 S ATOM 0 H CYS A 33 -0.741 -0.372 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.957 -2.885 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.198 -2.105 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.876 -1.810 0.365 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.901 -4.530 1.545 1.00 0.00 H new ATOM 456 N GLU A 34 -3.119 -3.075 -2.941 1.00 0.00 N ATOM 457 CA GLU A 34 -4.277 -3.118 -3.827 1.00 0.00 C ATOM 458 C GLU A 34 -5.568 -2.899 -3.044 1.00 0.00 C ATOM 459 O GLU A 34 -6.387 -2.051 -3.401 1.00 0.00 O ATOM 460 CB GLU A 34 -4.334 -4.458 -4.563 1.00 0.00 C ATOM 461 CG GLU A 34 -3.448 -4.513 -5.796 1.00 0.00 C ATOM 462 CD GLU A 34 -3.915 -3.576 -6.893 1.00 0.00 C ATOM 463 OE1 GLU A 34 -5.119 -3.246 -6.920 1.00 0.00 O ATOM 464 OE2 GLU A 34 -3.075 -3.172 -7.725 1.00 0.00 O ATOM 0 H GLU A 34 -2.564 -3.931 -2.930 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.175 -2.315 -4.557 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.038 -5.252 -3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.364 -4.658 -4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.426 -4.258 -5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.428 -5.533 -6.179 1.00 0.00 H new ATOM 471 N ASP A 35 -5.744 -3.670 -1.977 1.00 0.00 N ATOM 472 CA ASP A 35 -6.936 -3.561 -1.143 1.00 0.00 C ATOM 473 C ASP A 35 -7.397 -2.111 -1.041 1.00 0.00 C ATOM 474 O ASP A 35 -6.593 -1.186 -0.921 1.00 0.00 O ATOM 475 CB ASP A 35 -6.660 -4.122 0.253 1.00 0.00 C ATOM 476 CG ASP A 35 -7.918 -4.232 1.092 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.462 -3.179 1.485 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.358 -5.370 1.356 1.00 0.00 O ATOM 0 H ASP A 35 -5.077 -4.377 -1.669 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.731 -4.143 -1.609 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.201 -5.106 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.941 -3.481 0.763 1.00 0.00 H new ATOM 483 N PRO A 36 -8.721 -1.906 -1.089 1.00 0.00 N ATOM 484 CA PRO A 36 -9.319 -0.570 -1.004 1.00 0.00 C ATOM 485 C PRO A 36 -9.177 0.041 0.386 1.00 0.00 C ATOM 486 O PRO A 36 -8.743 1.184 0.530 1.00 0.00 O ATOM 487 CB PRO A 36 -10.794 -0.820 -1.329 1.00 0.00 C ATOM 488 CG PRO A 36 -11.029 -2.243 -0.954 1.00 0.00 C ATOM 489 CD PRO A 36 -9.737 -2.962 -1.230 1.00 0.00 C ATOM 0 HA PRO A 36 -8.834 0.137 -1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.443 -0.150 -0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.001 -0.650 -2.386 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.307 -2.329 0.096 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.846 -2.670 -1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.571 -3.776 -0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.726 -3.399 -2.228 1.00 0.00 H new ATOM 497 N ARG A 37 -9.544 -0.727 1.406 1.00 0.00 N ATOM 498 CA ARG A 37 -9.457 -0.261 2.784 1.00 0.00 C ATOM 499 C ARG A 37 -8.003 -0.048 3.196 1.00 0.00 C ATOM 500 O ARG A 37 -7.643 1.006 3.720 1.00 0.00 O ATOM 501 CB ARG A 37 -10.124 -1.263 3.728 1.00 0.00 C ATOM 502 CG ARG A 37 -11.584 -1.531 3.399 1.00 0.00 C ATOM 503 CD ARG A 37 -12.378 -1.893 4.645 1.00 0.00 C ATOM 504 NE ARG A 37 -13.815 -1.729 4.444 1.00 0.00 N ATOM 505 CZ ARG A 37 -14.567 -2.596 3.776 1.00 0.00 C ATOM 506 NH1 ARG A 37 -14.021 -3.682 3.246 1.00 0.00 N ATOM 507 NH2 ARG A 37 -15.868 -2.377 3.636 1.00 0.00 N ATOM 0 H ARG A 37 -9.905 -1.676 1.304 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.979 0.693 2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.574 -2.203 3.693 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.053 -0.890 4.750 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.021 -0.649 2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.652 -2.342 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.166 -2.926 4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.054 -1.266 5.476 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.266 -0.903 4.838 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.021 -3.853 3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.601 -4.346 2.733 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.291 -1.542 4.042 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.445 -3.043 3.123 1.00 0.00 H new ATOM 521 N CYS A 38 -7.172 -1.056 2.955 1.00 0.00 N ATOM 522 CA CYS A 38 -5.758 -0.981 3.301 1.00 0.00 C ATOM 523 C CYS A 38 -5.105 0.241 2.662 1.00 0.00 C ATOM 524 O CYS A 38 -4.750 1.199 3.348 1.00 0.00 O ATOM 525 CB CYS A 38 -5.034 -2.253 2.853 1.00 0.00 C ATOM 526 SG CYS A 38 -3.557 -2.655 3.842 1.00 0.00 S ATOM 0 H CYS A 38 -7.454 -1.935 2.521 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.679 -0.888 4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.730 -3.091 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.740 -2.143 1.809 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.516 -3.936 4.060 1.00 0.00 H new ATOM 531 N HIS A 39 -4.951 0.200 1.342 1.00 0.00 N ATOM 532 CA HIS A 39 -4.342 1.304 0.609 1.00 0.00 C ATOM 533 C HIS A 39 -3.179 1.902 1.395 1.00 0.00 C ATOM 534 O HIS A 39 -3.110 3.115 1.595 1.00 0.00 O ATOM 535 CB HIS A 39 -5.383 2.385 0.315 1.00 0.00 C ATOM 536 CG HIS A 39 -6.192 2.118 -0.917 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.413 2.711 -1.159 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.947 1.318 -1.981 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.885 2.286 -2.318 1.00 0.00 C ATOM 540 NE2 HIS A 39 -7.014 1.439 -2.837 1.00 0.00 N ATOM 0 H HIS A 39 -5.239 -0.585 0.759 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.958 0.914 -0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.055 2.473 1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.878 3.345 0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.074 0.699 -2.129 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.823 2.581 -2.765 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.117 0.954 -3.728 1.00 0.00 H new ATOM 549 N VAL A 40 -2.267 1.043 1.838 1.00 0.00 N ATOM 550 CA VAL A 40 -1.106 1.487 2.601 1.00 0.00 C ATOM 551 C VAL A 40 0.152 1.484 1.740 1.00 0.00 C ATOM 552 O VAL A 40 0.302 0.652 0.846 1.00 0.00 O ATOM 553 CB VAL A 40 -0.872 0.595 3.835 1.00 0.00 C ATOM 554 CG1 VAL A 40 -2.105 0.580 4.725 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.496 -0.816 3.408 1.00 0.00 C ATOM 0 H VAL A 40 -2.309 0.036 1.682 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.314 2.505 2.931 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.044 1.010 4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.921 -0.055 5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.325 1.594 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.954 0.190 4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.334 -1.433 4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.302 -1.242 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.418 -0.785 2.815 1.00 0.00 H new ATOM 565 N TRP A 41 1.052 2.420 2.016 1.00 0.00 N ATOM 566 CA TRP A 41 2.299 2.526 1.267 1.00 0.00 C ATOM 567 C TRP A 41 3.401 1.702 1.923 1.00 0.00 C ATOM 568 O TRP A 41 3.556 1.719 3.144 1.00 0.00 O ATOM 569 CB TRP A 41 2.733 3.990 1.162 1.00 0.00 C ATOM 570 CG TRP A 41 1.828 4.817 0.300 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.746 5.543 0.707 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.928 5.001 -1.117 1.00 0.00 C ATOM 573 NE1 TRP A 41 0.166 6.167 -0.371 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.873 5.852 -1.501 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.807 4.532 -2.097 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.675 6.240 -2.824 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.608 4.919 -3.409 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.550 5.766 -3.763 1.00 0.00 C ATOM 0 H TRP A 41 0.942 3.117 2.753 1.00 0.00 H new ATOM 0 HA TRP A 41 2.126 2.133 0.265 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.768 4.424 2.161 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.745 4.034 0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.397 5.616 1.726 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.658 6.768 -0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.626 3.879 -1.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.141 6.892 -3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.280 4.562 -4.175 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.422 6.050 -4.797 1.00 0.00 H new ATOM 589 N GLN A 42 4.163 0.983 1.106 1.00 0.00 N ATOM 590 CA GLN A 42 5.250 0.153 1.610 1.00 0.00 C ATOM 591 C GLN A 42 6.497 0.303 0.743 1.00 0.00 C ATOM 592 O GLN A 42 6.438 0.156 -0.478 1.00 0.00 O ATOM 593 CB GLN A 42 4.820 -1.315 1.655 1.00 0.00 C ATOM 594 CG GLN A 42 3.488 -1.537 2.353 1.00 0.00 C ATOM 595 CD GLN A 42 3.643 -1.789 3.840 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.200 -0.992 4.666 1.00 0.00 O ATOM 597 NE2 GLN A 42 4.275 -2.904 4.189 1.00 0.00 N ATOM 0 H GLN A 42 4.048 0.958 0.093 1.00 0.00 H new ATOM 0 HA GLN A 42 5.489 0.486 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.755 -1.697 0.636 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.589 -1.895 2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.852 -0.665 2.201 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.979 -2.386 1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.626 -3.537 3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.409 -3.127 5.175 1.00 0.00 H new ATOM 606 N HIS A 43 7.624 0.596 1.383 1.00 0.00 N ATOM 607 CA HIS A 43 8.886 0.766 0.670 1.00 0.00 C ATOM 608 C HIS A 43 9.105 -0.370 -0.324 1.00 0.00 C ATOM 609 O HIS A 43 8.933 -1.543 0.010 1.00 0.00 O ATOM 610 CB HIS A 43 10.050 0.826 1.659 1.00 0.00 C ATOM 611 CG HIS A 43 10.050 2.058 2.511 1.00 0.00 C ATOM 612 ND1 HIS A 43 9.886 3.361 2.183 1.00 0.00 N flip ATOM 613 CD2 HIS A 43 10.235 2.028 3.877 1.00 0.00 C flip ATOM 614 CE1 HIS A 43 9.974 4.087 3.345 1.00 0.00 C flip ATOM 615 NE2 HIS A 43 10.184 3.259 4.353 1.00 0.00 N flip ATOM 0 H HIS A 43 7.690 0.721 2.393 1.00 0.00 H new ATOM 0 HA HIS A 43 8.840 1.705 0.118 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.013 -0.052 2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.988 0.776 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.396 1.137 4.466 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.886 5.161 3.423 1.00 0.00 H new ATOM 0 HE2 HIS A 43 10.289 3.525 5.332 1.00 0.00 H new ATOM 623 N VAL A 44 9.485 -0.015 -1.547 1.00 0.00 N ATOM 624 CA VAL A 44 9.728 -1.004 -2.590 1.00 0.00 C ATOM 625 C VAL A 44 10.908 -1.901 -2.232 1.00 0.00 C ATOM 626 O VAL A 44 10.842 -3.121 -2.381 1.00 0.00 O ATOM 627 CB VAL A 44 10.002 -0.332 -3.949 1.00 0.00 C ATOM 628 CG1 VAL A 44 8.709 -0.165 -4.732 1.00 0.00 C ATOM 629 CG2 VAL A 44 10.692 1.009 -3.750 1.00 0.00 C ATOM 0 H VAL A 44 9.631 0.951 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 44 8.825 -1.609 -2.668 1.00 0.00 H new ATOM 0 HB VAL A 44 10.667 -0.975 -4.526 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.922 0.311 -5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 44 8.260 -1.143 -4.905 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.017 0.456 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.878 1.470 -4.720 1.00 0.00 H new ATOM 0 HG22 VAL A 44 10.054 1.662 -3.155 1.00 0.00 H new ATOM 0 HG23 VAL A 44 11.639 0.858 -3.233 1.00 0.00 H new ATOM 639 N GLY A 45 11.988 -1.288 -1.758 1.00 0.00 N ATOM 640 CA GLY A 45 13.168 -2.047 -1.385 1.00 0.00 C ATOM 641 C GLY A 45 13.058 -2.646 0.002 1.00 0.00 C ATOM 642 O GLY A 45 14.061 -2.817 0.695 1.00 0.00 O ATOM 0 H GLY A 45 12.067 -0.280 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.327 -2.845 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.042 -1.398 -1.429 1.00 0.00 H new ATOM 646 N CYS A 46 11.834 -2.965 0.412 1.00 0.00 N ATOM 647 CA CYS A 46 11.595 -3.547 1.727 1.00 0.00 C ATOM 648 C CYS A 46 10.813 -4.853 1.610 1.00 0.00 C ATOM 649 O CYS A 46 11.152 -5.850 2.247 1.00 0.00 O ATOM 650 CB CYS A 46 10.831 -2.560 2.613 1.00 0.00 C ATOM 651 SG CYS A 46 11.896 -1.369 3.488 1.00 0.00 S ATOM 0 H CYS A 46 10.992 -2.830 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 46 12.561 -3.762 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.119 -2.010 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.251 -3.120 3.347 1.00 0.00 H new ATOM 0 HG CYS A 46 11.472 -1.223 4.708 1.00 0.00 H new ATOM 656 N VAL A 47 9.766 -4.838 0.791 1.00 0.00 N ATOM 657 CA VAL A 47 8.937 -6.020 0.589 1.00 0.00 C ATOM 658 C VAL A 47 9.201 -6.650 -0.774 1.00 0.00 C ATOM 659 O VAL A 47 9.167 -7.872 -0.921 1.00 0.00 O ATOM 660 CB VAL A 47 7.439 -5.682 0.705 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.103 -5.221 2.115 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.052 -4.623 -0.317 1.00 0.00 C ATOM 0 H VAL A 47 9.472 -4.020 0.257 1.00 0.00 H new ATOM 0 HA VAL A 47 9.203 -6.730 1.372 1.00 0.00 H new ATOM 0 HB VAL A 47 6.863 -6.584 0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.040 -4.987 2.178 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.342 -6.014 2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.685 -4.332 2.355 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.990 -4.396 -0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.634 -3.718 -0.142 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.254 -4.995 -1.321 1.00 0.00 H new ATOM 672 N ILE A 48 9.465 -5.808 -1.767 1.00 0.00 N ATOM 673 CA ILE A 48 9.736 -6.282 -3.118 1.00 0.00 C ATOM 674 C ILE A 48 11.170 -6.787 -3.246 1.00 0.00 C ATOM 675 O ILE A 48 12.045 -6.406 -2.468 1.00 0.00 O ATOM 676 CB ILE A 48 9.499 -5.175 -4.162 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.144 -4.504 -3.927 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.574 -5.749 -5.569 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.964 -5.395 -4.247 1.00 0.00 C ATOM 0 H ILE A 48 9.497 -4.794 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 48 9.045 -7.103 -3.308 1.00 0.00 H new ATOM 0 HB ILE A 48 10.280 -4.422 -4.055 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.079 -4.190 -2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.084 -3.602 -4.536 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.404 -4.954 -6.296 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.559 -6.185 -5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.812 -6.519 -5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.037 -4.854 -4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.004 -5.689 -5.296 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.999 -6.285 -3.619 1.00 0.00 H new ATOM 850 N LEU A 60 6.204 -2.199 -11.150 1.00 0.00 N ATOM 851 CA LEU A 60 5.564 -2.855 -10.015 1.00 0.00 C ATOM 852 C LEU A 60 4.691 -4.017 -10.479 1.00 0.00 C ATOM 853 O LEU A 60 4.211 -4.051 -11.612 1.00 0.00 O ATOM 854 CB LEU A 60 4.720 -1.850 -9.230 1.00 0.00 C ATOM 855 CG LEU A 60 3.718 -1.032 -10.046 1.00 0.00 C ATOM 856 CD1 LEU A 60 2.507 -0.673 -9.199 1.00 0.00 C ATOM 857 CD2 LEU A 60 4.378 0.225 -10.595 1.00 0.00 C ATOM 0 HA LEU A 60 6.346 -3.249 -9.366 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.173 -2.390 -8.457 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.393 -1.160 -8.721 1.00 0.00 H new ATOM 0 HG LEU A 60 3.381 -1.639 -10.886 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.805 -0.091 -9.796 1.00 0.00 H new ATOM 0 HD12 LEU A 60 2.021 -1.586 -8.854 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.826 -0.085 -8.339 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.651 0.795 -11.173 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.743 0.835 -9.769 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.214 -0.054 -11.237 1.00 0.00 H new ATOM 869 N PRO A 61 4.477 -4.991 -9.582 1.00 0.00 N ATOM 870 CA PRO A 61 3.658 -6.171 -9.875 1.00 0.00 C ATOM 871 C PRO A 61 2.178 -5.831 -10.005 1.00 0.00 C ATOM 872 O PRO A 61 1.662 -4.977 -9.285 1.00 0.00 O ATOM 873 CB PRO A 61 3.895 -7.077 -8.664 1.00 0.00 C ATOM 874 CG PRO A 61 4.270 -6.146 -7.563 1.00 0.00 C ATOM 875 CD PRO A 61 5.018 -5.015 -8.212 1.00 0.00 C ATOM 0 HA PRO A 61 3.929 -6.629 -10.826 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.000 -7.646 -8.414 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.688 -7.799 -8.859 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.385 -5.780 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.890 -6.649 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.846 -4.071 -7.695 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.094 -5.190 -8.208 1.00 0.00 H new ATOM 883 N GLU A 62 1.499 -6.507 -10.928 1.00 0.00 N ATOM 884 CA GLU A 62 0.077 -6.275 -11.151 1.00 0.00 C ATOM 885 C GLU A 62 -0.652 -6.049 -9.829 1.00 0.00 C ATOM 886 O GLU A 62 -1.469 -5.137 -9.706 1.00 0.00 O ATOM 887 CB GLU A 62 -0.546 -7.459 -11.893 1.00 0.00 C ATOM 888 CG GLU A 62 0.008 -7.658 -13.294 1.00 0.00 C ATOM 889 CD GLU A 62 1.337 -8.388 -13.298 1.00 0.00 C ATOM 890 OE1 GLU A 62 2.383 -7.717 -13.185 1.00 0.00 O ATOM 891 OE2 GLU A 62 1.329 -9.632 -13.415 1.00 0.00 O ATOM 0 H GLU A 62 1.911 -7.218 -11.532 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.026 -5.378 -11.761 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.381 -8.368 -11.314 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.624 -7.312 -11.955 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.712 -8.219 -13.889 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.130 -6.687 -13.774 1.00 0.00 H new ATOM 898 N SER A 63 -0.350 -6.888 -8.843 1.00 0.00 N ATOM 899 CA SER A 63 -0.979 -6.784 -7.531 1.00 0.00 C ATOM 900 C SER A 63 0.034 -7.050 -6.421 1.00 0.00 C ATOM 901 O SER A 63 0.856 -7.960 -6.521 1.00 0.00 O ATOM 902 CB SER A 63 -2.144 -7.768 -7.421 1.00 0.00 C ATOM 903 OG SER A 63 -1.687 -9.108 -7.481 1.00 0.00 O ATOM 0 H SER A 63 0.326 -7.647 -8.928 1.00 0.00 H new ATOM 0 HA SER A 63 -1.359 -5.769 -7.417 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.676 -7.603 -6.484 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.855 -7.586 -8.227 1.00 0.00 H new ATOM 0 HG SER A 63 -2.451 -9.718 -7.407 1.00 0.00 H new ATOM 909 N PHE A 64 -0.033 -6.248 -5.363 1.00 0.00 N ATOM 910 CA PHE A 64 0.877 -6.395 -4.234 1.00 0.00 C ATOM 911 C PHE A 64 0.127 -6.268 -2.911 1.00 0.00 C ATOM 912 O PHE A 64 -0.445 -5.221 -2.608 1.00 0.00 O ATOM 913 CB PHE A 64 1.988 -5.346 -4.307 1.00 0.00 C ATOM 914 CG PHE A 64 2.614 -5.042 -2.976 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.532 -5.914 -2.413 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.285 -3.886 -2.288 1.00 0.00 C ATOM 917 CE1 PHE A 64 4.111 -5.638 -1.188 1.00 0.00 C ATOM 918 CE2 PHE A 64 2.861 -3.604 -1.063 1.00 0.00 C ATOM 919 CZ PHE A 64 3.774 -4.482 -0.512 1.00 0.00 C ATOM 0 H PHE A 64 -0.708 -5.490 -5.265 1.00 0.00 H new ATOM 0 HA PHE A 64 1.322 -7.389 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.761 -5.694 -4.992 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.581 -4.426 -4.727 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.798 -6.820 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.570 -3.197 -2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.826 -6.326 -0.761 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.597 -2.698 -0.537 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.223 -4.265 0.446 1.00 0.00 H new ATOM 929 N TYR A 65 0.135 -7.341 -2.128 1.00 0.00 N ATOM 930 CA TYR A 65 -0.546 -7.351 -0.839 1.00 0.00 C ATOM 931 C TYR A 65 0.457 -7.282 0.308 1.00 0.00 C ATOM 932 O TYR A 65 1.287 -8.176 0.478 1.00 0.00 O ATOM 933 CB TYR A 65 -1.407 -8.609 -0.703 1.00 0.00 C ATOM 934 CG TYR A 65 -2.704 -8.541 -1.479 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.627 -7.531 -1.240 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.006 -9.489 -2.449 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.813 -7.465 -1.945 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.189 -9.430 -3.160 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.089 -8.417 -2.904 1.00 0.00 C ATOM 940 OH TYR A 65 -6.269 -8.357 -3.609 1.00 0.00 O ATOM 0 H TYR A 65 0.605 -8.215 -2.363 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.188 -6.472 -0.790 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.833 -9.471 -1.045 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.632 -8.773 0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.414 -6.784 -0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.304 -10.285 -2.650 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.520 -6.673 -1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.408 -10.173 -3.912 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.307 -9.100 -4.246 1.00 0.00 H new ATOM 950 N CYS A 66 0.374 -6.214 1.094 1.00 0.00 N ATOM 951 CA CYS A 66 1.273 -6.026 2.226 1.00 0.00 C ATOM 952 C CYS A 66 1.358 -7.294 3.070 1.00 0.00 C ATOM 953 O CYS A 66 0.656 -8.271 2.812 1.00 0.00 O ATOM 954 CB CYS A 66 0.800 -4.855 3.091 1.00 0.00 C ATOM 955 SG CYS A 66 -0.799 -5.138 3.915 1.00 0.00 S ATOM 0 H CYS A 66 -0.307 -5.465 0.968 1.00 0.00 H new ATOM 0 HA CYS A 66 2.266 -5.803 1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.556 -4.649 3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.723 -3.964 2.467 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.579 -4.118 3.711 1.00 0.00 H new ATOM 960 N GLU A 67 2.223 -7.269 4.080 1.00 0.00 N ATOM 961 CA GLU A 67 2.400 -8.417 4.962 1.00 0.00 C ATOM 962 C GLU A 67 1.173 -8.618 5.847 1.00 0.00 C ATOM 963 O GLU A 67 1.027 -9.653 6.498 1.00 0.00 O ATOM 964 CB GLU A 67 3.645 -8.234 5.831 1.00 0.00 C ATOM 965 CG GLU A 67 3.587 -7.007 6.726 1.00 0.00 C ATOM 966 CD GLU A 67 2.954 -7.296 8.073 1.00 0.00 C ATOM 967 OE1 GLU A 67 2.327 -8.366 8.217 1.00 0.00 O ATOM 968 OE2 GLU A 67 3.087 -6.452 8.984 1.00 0.00 O ATOM 0 H GLU A 67 2.811 -6.467 4.307 1.00 0.00 H new ATOM 0 HA GLU A 67 2.527 -9.303 4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.778 -9.120 6.452 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.521 -8.162 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.596 -6.625 6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 67 3.021 -6.222 6.224 1.00 0.00 H new ATOM 975 N ILE A 68 0.295 -7.621 5.865 1.00 0.00 N ATOM 976 CA ILE A 68 -0.919 -7.688 6.669 1.00 0.00 C ATOM 977 C ILE A 68 -2.079 -8.267 5.866 1.00 0.00 C ATOM 978 O ILE A 68 -2.991 -8.879 6.424 1.00 0.00 O ATOM 979 CB ILE A 68 -1.321 -6.298 7.199 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.159 -5.667 7.969 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.554 -6.405 8.084 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.135 -4.157 7.895 1.00 0.00 C ATOM 0 H ILE A 68 0.401 -6.758 5.332 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.702 -8.342 7.514 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.561 -5.657 6.351 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.219 -5.971 9.014 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.780 -6.057 7.577 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.826 -5.415 8.451 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.381 -6.818 7.507 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.339 -7.059 8.929 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.715 -3.778 8.463 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.044 -3.845 6.855 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.059 -3.757 8.314 1.00 0.00 H new ATOM 994 N CYS A 69 -2.038 -8.072 4.552 1.00 0.00 N ATOM 995 CA CYS A 69 -3.084 -8.577 3.671 1.00 0.00 C ATOM 996 C CYS A 69 -2.846 -10.045 3.329 1.00 0.00 C ATOM 997 O CYS A 69 -3.789 -10.831 3.233 1.00 0.00 O ATOM 998 CB CYS A 69 -3.143 -7.745 2.388 1.00 0.00 C ATOM 999 SG CYS A 69 -4.186 -6.257 2.513 1.00 0.00 S ATOM 0 H CYS A 69 -1.291 -7.568 4.074 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.037 -8.495 4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.131 -7.444 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.518 -8.371 1.579 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.683 -5.311 1.777 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.581 -10.406 3.146 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.219 -11.779 2.814 1.00 0.00 C ATOM 1006 C ARG A 70 -1.674 -12.741 3.907 1.00 0.00 C ATOM 1007 O ARG A 70 -2.009 -13.895 3.633 1.00 0.00 O ATOM 1008 CB ARG A 70 0.294 -11.896 2.614 1.00 0.00 C ATOM 1009 CG ARG A 70 1.101 -11.531 3.849 1.00 0.00 C ATOM 1010 CD ARG A 70 2.595 -11.651 3.594 1.00 0.00 C ATOM 1011 NE ARG A 70 3.372 -11.542 4.826 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.365 -12.462 5.783 1.00 0.00 C ATOM 1013 NH1 ARG A 70 2.626 -13.555 5.650 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.099 -12.291 6.875 1.00 0.00 N ATOM 0 H ARG A 70 -0.789 -9.767 3.222 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.723 -12.047 1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.535 -12.918 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.594 -11.249 1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.863 -10.511 4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.818 -12.183 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.805 -12.608 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.908 -10.872 2.898 1.00 0.00 H new ATOM 0 HE ARG A 70 3.952 -10.713 4.958 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.062 -13.690 4.811 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.622 -14.261 6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.669 -11.452 6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.093 -12.999 7.610 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.684 -12.260 5.145 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.098 -13.077 6.280 1.00 0.00 C ATOM 1030 C LEU A 71 -3.617 -13.205 6.334 1.00 0.00 C ATOM 1031 O LEU A 71 -4.151 -14.179 6.866 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.579 -12.472 7.586 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.501 -11.461 8.270 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.433 -12.163 9.244 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.685 -10.394 8.984 1.00 0.00 C ATOM 0 H LEU A 71 -1.410 -11.308 5.388 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.672 -14.072 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.380 -13.284 8.286 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.625 -11.985 7.384 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.107 -10.975 7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.081 -11.428 9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.042 -12.889 8.706 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.845 -12.676 10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.357 -9.683 9.465 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.053 -10.863 9.738 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.060 -9.870 8.261 1.00 0.00 H new ATOM 1047 N THR A 72 -4.309 -12.215 5.777 1.00 0.00 N ATOM 1048 CA THR A 72 -5.767 -12.217 5.761 1.00 0.00 C ATOM 1049 C THR A 72 -6.300 -12.468 4.355 1.00 0.00 C ATOM 1050 O THR A 72 -5.536 -12.752 3.432 1.00 0.00 O ATOM 1051 CB THR A 72 -6.336 -10.885 6.284 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.871 -9.801 5.472 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.928 -10.653 7.731 1.00 0.00 C ATOM 0 H THR A 72 -3.883 -11.402 5.331 1.00 0.00 H new ATOM 0 HA THR A 72 -6.090 -13.024 6.419 1.00 0.00 H new ATOM 0 HB THR A 72 -7.424 -10.935 6.234 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.018 -9.471 5.824 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.342 -9.706 8.078 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.309 -11.465 8.351 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.841 -10.622 7.802 1.00 0.00 H new