USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 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 372 CYS SG : rot 180:sc= -1.05 USER MOD Set 1.2: A 375 CYS SG : rot -56:sc= 0.478 USER MOD Set 2.1: A 344 CYS SG : rot 67:sc= 0.147! USER MOD Set 2.2: A 347 CYS SG : rot -42:sc= 1.54 USER MOD Set 2.3: A 362 CYS SG : rot 130:sc= -2.51 USER MOD Set 2.4: A 364 ASN : amide:sc= 2.18 K(o=1.9,f=-5.6!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.626 K(o=1.9,f=0.64) USER MOD Set 2.6: A 367 CYS SG : rot -165:sc= -0.0536 USER MOD Single : A 341 THR OG1 : rot -6:sc= 0.838 USER MOD Single : A 342 LYS NZ :NH3+ -160:sc= 1.13 (180deg=0.93) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.0085) USER MOD Single : A 350 THR OG1 : rot -17:sc= 1.11 USER MOD Single : A 353 LYS NZ :NH3+ -164:sc= -0.0918 (180deg=-0.381) USER MOD Single : A 360 MET CE :methyl -123:sc= -0.736 (180deg=-2.63) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.508 F(o=-3.7!,f=-0.51) USER MOD Single : A 368 LYS NZ :NH3+ 138:sc= -1.19! (180deg=-4.56!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.809 6.669 -0.658 1.00 0.00 N ATOM 255 CA THR A 341 -9.017 7.794 -0.202 1.00 0.00 C ATOM 256 C THR A 341 -9.824 9.070 -0.154 1.00 0.00 C ATOM 257 O THR A 341 -10.962 9.115 -0.615 1.00 0.00 O ATOM 258 CB THR A 341 -7.813 8.027 -1.125 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.835 7.097 -2.209 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.525 7.884 -0.356 1.00 0.00 C ATOM 0 HA THR A 341 -8.680 7.543 0.804 1.00 0.00 H new ATOM 0 HB THR A 341 -7.875 9.040 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.558 6.450 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.681 8.052 -1.025 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.500 8.616 0.451 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.461 6.880 0.063 1.00 0.00 H new ATOM 268 N LYS A 342 -9.225 10.102 0.412 1.00 0.00 N ATOM 269 CA LYS A 342 -9.828 11.414 0.469 1.00 0.00 C ATOM 270 C LYS A 342 -8.751 12.461 0.275 1.00 0.00 C ATOM 271 O LYS A 342 -7.576 12.124 0.090 1.00 0.00 O ATOM 272 CB LYS A 342 -10.579 11.651 1.795 1.00 0.00 C ATOM 273 CG LYS A 342 -11.736 10.687 2.029 1.00 0.00 C ATOM 274 CD LYS A 342 -12.695 11.180 3.107 1.00 0.00 C ATOM 275 CE LYS A 342 -12.021 11.314 4.463 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.011 11.546 5.544 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.303 10.050 0.846 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.567 11.487 -0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.874 11.564 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.961 12.672 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.283 10.547 1.097 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.341 9.713 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.105 12.145 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.534 10.488 3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.452 10.410 4.678 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.310 12.140 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.533 11.962 6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.748 12.197 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.447 10.642 5.816 1.00 0.00 H new ATOM 290 N GLU A 343 -9.130 13.712 0.314 1.00 0.00 N ATOM 291 CA GLU A 343 -8.181 14.785 0.117 1.00 0.00 C ATOM 292 C GLU A 343 -8.179 15.732 1.295 1.00 0.00 C ATOM 293 O GLU A 343 -9.081 15.697 2.139 1.00 0.00 O ATOM 294 CB GLU A 343 -8.490 15.559 -1.166 1.00 0.00 C ATOM 295 CG GLU A 343 -8.528 14.700 -2.415 1.00 0.00 C ATOM 296 CD GLU A 343 -8.388 15.509 -3.677 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.299 16.308 -3.987 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.363 15.354 -4.370 1.00 0.00 O1- ATOM 0 H GLU A 343 -10.089 14.017 0.480 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.192 14.335 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.452 16.059 -1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.739 16.338 -1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.726 13.963 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.467 14.148 -2.444 1.00 0.00 H new ATOM 305 N CYS A 344 -7.159 16.574 1.347 1.00 0.00 N ATOM 306 CA CYS A 344 -7.031 17.574 2.385 1.00 0.00 C ATOM 307 C CYS A 344 -8.201 18.542 2.321 1.00 0.00 C ATOM 308 O CYS A 344 -8.575 19.003 1.249 1.00 0.00 O ATOM 309 CB CYS A 344 -5.708 18.327 2.217 1.00 0.00 C ATOM 310 SG CYS A 344 -5.406 19.642 3.446 1.00 0.00 S ATOM 0 H CYS A 344 -6.398 16.580 0.668 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.037 17.084 3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.890 17.609 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.683 18.769 1.221 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.244 19.109 4.621 1.00 0.00 H new ATOM 315 N PRO A 345 -8.801 18.850 3.457 1.00 0.00 N ATOM 316 CA PRO A 345 -9.915 19.779 3.525 1.00 0.00 C ATOM 317 C PRO A 345 -9.445 21.228 3.501 1.00 0.00 C ATOM 318 O PRO A 345 -10.254 22.157 3.573 1.00 0.00 O ATOM 319 CB PRO A 345 -10.555 19.450 4.866 1.00 0.00 C ATOM 320 CG PRO A 345 -9.428 18.960 5.710 1.00 0.00 C ATOM 321 CD PRO A 345 -8.449 18.304 4.777 1.00 0.00 C ATOM 0 HA PRO A 345 -10.593 19.680 2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.027 20.328 5.306 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.330 18.691 4.760 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.959 19.784 6.247 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.784 18.253 6.459 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.420 18.541 5.046 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.542 17.218 4.798 1.00 0.00 H new ATOM 329 N LYS A 346 -8.139 21.410 3.400 1.00 0.00 N ATOM 330 CA LYS A 346 -7.552 22.723 3.384 1.00 0.00 C ATOM 331 C LYS A 346 -7.039 23.094 1.996 1.00 0.00 C ATOM 332 O LYS A 346 -7.385 24.141 1.466 1.00 0.00 O ATOM 333 CB LYS A 346 -6.439 22.813 4.432 1.00 0.00 C ATOM 334 CG LYS A 346 -5.410 23.879 4.145 1.00 0.00 C ATOM 335 CD LYS A 346 -4.692 24.312 5.404 1.00 0.00 C ATOM 336 CE LYS A 346 -3.683 25.402 5.110 1.00 0.00 C ATOM 337 NZ LYS A 346 -2.977 25.848 6.337 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.464 20.649 3.327 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.327 23.446 3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.887 23.008 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.938 21.847 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.685 23.501 3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.896 24.741 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -5.417 24.671 6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.187 23.456 5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -2.956 25.037 4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.190 26.252 4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -2.295 26.595 6.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -3.668 26.220 7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -2.472 25.043 6.759 1.00 0.00 H new ATOM 351 N CYS A 347 -6.219 22.238 1.405 1.00 0.00 N ATOM 352 CA CYS A 347 -5.662 22.524 0.087 1.00 0.00 C ATOM 353 C CYS A 347 -6.184 21.563 -0.972 1.00 0.00 C ATOM 354 O CYS A 347 -5.887 21.720 -2.158 1.00 0.00 O ATOM 355 CB CYS A 347 -4.139 22.477 0.134 1.00 0.00 C ATOM 356 SG CYS A 347 -3.464 20.893 0.683 1.00 0.00 S ATOM 0 H CYS A 347 -5.926 21.349 1.810 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.983 23.528 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.749 22.701 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.783 23.262 0.801 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.166 20.445 1.681 1.00 0.00 H new ATOM 361 N HIS A 348 -6.949 20.576 -0.535 1.00 0.00 N ATOM 362 CA HIS A 348 -7.515 19.563 -1.416 1.00 0.00 C ATOM 363 C HIS A 348 -6.436 18.831 -2.190 1.00 0.00 C ATOM 364 O HIS A 348 -6.318 18.958 -3.413 1.00 0.00 O ATOM 365 CB HIS A 348 -8.583 20.136 -2.358 1.00 0.00 C ATOM 366 CG HIS A 348 -9.864 20.492 -1.666 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.932 19.619 -1.634 1.00 0.00 N ATOM 368 CD2 HIS A 348 -10.198 21.622 -1.002 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.880 20.237 -0.955 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.483 21.452 -0.551 1.00 0.00 N ATOM 0 H HIS A 348 -7.197 20.453 0.447 1.00 0.00 H new ATOM 0 HA HIS A 348 -8.015 18.838 -0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -8.185 21.025 -2.847 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.793 19.408 -3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.574 22.491 -0.855 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.854 19.817 -0.750 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -12.031 22.122 -0.012 1.00 0.00 H new ATOM 378 N VAL A 349 -5.627 18.102 -1.468 1.00 0.00 N ATOM 379 CA VAL A 349 -4.593 17.299 -2.062 1.00 0.00 C ATOM 380 C VAL A 349 -4.846 15.844 -1.718 1.00 0.00 C ATOM 381 O VAL A 349 -5.270 15.535 -0.604 1.00 0.00 O ATOM 382 CB VAL A 349 -3.175 17.728 -1.586 1.00 0.00 C ATOM 383 CG1 VAL A 349 -3.033 17.566 -0.090 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.090 16.953 -2.320 1.00 0.00 C ATOM 0 H VAL A 349 -5.667 18.049 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.622 17.442 -3.142 1.00 0.00 H new ATOM 0 HB VAL A 349 -3.051 18.784 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -2.033 17.873 0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.773 18.187 0.415 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.190 16.522 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.110 17.275 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.212 15.887 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.169 17.142 -3.391 1.00 0.00 H new ATOM 394 N THR A 350 -4.629 14.962 -2.667 1.00 0.00 N ATOM 395 CA THR A 350 -4.863 13.556 -2.450 1.00 0.00 C ATOM 396 C THR A 350 -3.915 12.991 -1.402 1.00 0.00 C ATOM 397 O THR A 350 -2.699 12.923 -1.609 1.00 0.00 O ATOM 398 CB THR A 350 -4.714 12.772 -3.747 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.472 13.421 -4.781 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.212 11.350 -3.566 1.00 0.00 C ATOM 0 H THR A 350 -4.289 15.197 -3.600 1.00 0.00 H new ATOM 0 HA THR A 350 -5.886 13.453 -2.087 1.00 0.00 H new ATOM 0 HB THR A 350 -3.660 12.740 -4.025 1.00 0.00 H new ATOM 0 HG1 THR A 350 -6.117 14.038 -4.376 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.099 10.803 -4.502 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.632 10.858 -2.785 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.264 11.366 -3.280 1.00 0.00 H new ATOM 408 N ILE A 351 -4.477 12.595 -0.283 1.00 0.00 N ATOM 409 CA ILE A 351 -3.714 12.027 0.795 1.00 0.00 C ATOM 410 C ILE A 351 -3.963 10.529 0.815 1.00 0.00 C ATOM 411 O ILE A 351 -4.434 9.979 -0.172 1.00 0.00 O ATOM 412 CB ILE A 351 -4.123 12.656 2.156 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.574 12.311 2.497 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.936 14.172 2.129 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.109 13.059 3.691 1.00 0.00 C ATOM 0 H ILE A 351 -5.478 12.659 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.655 12.233 0.641 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.475 12.239 2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.202 12.526 1.633 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.649 11.240 2.687 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.228 14.592 3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.890 14.406 1.934 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.557 14.601 1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.142 12.763 3.873 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.505 12.825 4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.067 14.131 3.498 1.00 0.00 H new ATOM 427 N GLU A 352 -3.646 9.876 1.915 1.00 0.00 N ATOM 428 CA GLU A 352 -3.896 8.448 2.048 1.00 0.00 C ATOM 429 C GLU A 352 -3.809 8.043 3.506 1.00 0.00 C ATOM 430 O GLU A 352 -2.795 8.286 4.169 1.00 0.00 O ATOM 431 CB GLU A 352 -2.918 7.631 1.198 1.00 0.00 C ATOM 432 CG GLU A 352 -3.348 6.185 0.997 1.00 0.00 C ATOM 433 CD GLU A 352 -2.436 5.427 0.060 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.537 5.627 -1.172 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -1.610 4.624 0.548 1.00 0.00 O ATOM 0 H GLU A 352 -3.215 10.308 2.732 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.901 8.239 1.682 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.810 8.108 0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.936 7.647 1.672 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.370 5.680 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.364 6.164 0.603 1.00 0.00 H new ATOM 442 N LYS A 353 -4.874 7.445 4.008 1.00 0.00 N ATOM 443 CA LYS A 353 -4.939 7.056 5.404 1.00 0.00 C ATOM 444 C LYS A 353 -4.129 5.799 5.664 1.00 0.00 C ATOM 445 O LYS A 353 -4.113 4.873 4.853 1.00 0.00 O ATOM 446 CB LYS A 353 -6.388 6.837 5.840 1.00 0.00 C ATOM 447 CG LYS A 353 -6.543 6.514 7.319 1.00 0.00 C ATOM 448 CD LYS A 353 -6.323 7.740 8.198 1.00 0.00 C ATOM 449 CE LYS A 353 -6.465 7.388 9.669 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.781 6.760 9.980 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.708 7.218 3.467 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.512 7.870 5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.966 7.732 5.611 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.815 6.024 5.253 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.540 6.113 7.500 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.831 5.736 7.597 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.331 8.151 8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.043 8.515 7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.664 6.707 9.955 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.346 8.290 10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -7.944 6.786 11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.538 7.283 9.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.780 5.772 9.654 1.00 0.00 H new ATOM 532 N MET A 360 -4.181 12.310 10.990 1.00 0.00 N ATOM 533 CA MET A 360 -3.830 12.434 9.589 1.00 0.00 C ATOM 534 C MET A 360 -3.194 13.792 9.291 1.00 0.00 C ATOM 535 O MET A 360 -3.695 14.839 9.712 1.00 0.00 O ATOM 536 CB MET A 360 -5.073 12.181 8.709 1.00 0.00 C ATOM 537 CG MET A 360 -5.015 12.813 7.328 1.00 0.00 C ATOM 538 SD MET A 360 -3.697 12.142 6.294 1.00 0.00 S ATOM 539 CE MET A 360 -4.351 10.524 5.919 1.00 0.00 C ATOM 0 HA MET A 360 -3.082 11.678 9.350 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.208 11.105 8.596 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.953 12.559 9.230 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.972 12.665 6.827 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.873 13.889 7.433 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.641 9.761 6.239 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.296 10.383 6.443 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.516 10.438 4.845 1.00 0.00 H new ATOM 549 N VAL A 361 -2.084 13.759 8.577 1.00 0.00 N ATOM 550 CA VAL A 361 -1.363 14.961 8.217 1.00 0.00 C ATOM 551 C VAL A 361 -1.279 15.085 6.697 1.00 0.00 C ATOM 552 O VAL A 361 -0.998 14.101 5.998 1.00 0.00 O ATOM 553 CB VAL A 361 0.070 14.962 8.805 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.758 16.301 8.563 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.046 14.630 10.291 1.00 0.00 C ATOM 0 H VAL A 361 -1.659 12.898 8.232 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.908 15.808 8.632 1.00 0.00 H new ATOM 0 HB VAL A 361 0.644 14.190 8.293 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.762 16.276 8.985 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.820 16.490 7.491 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.184 17.096 9.039 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.064 14.637 10.682 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.551 15.373 10.820 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.392 13.642 10.436 1.00 0.00 H new ATOM 565 N CYS A 362 -1.545 16.285 6.201 1.00 0.00 N ATOM 566 CA CYS A 362 -1.501 16.579 4.776 1.00 0.00 C ATOM 567 C CYS A 362 -0.134 16.233 4.180 1.00 0.00 C ATOM 568 O CYS A 362 0.888 16.283 4.865 1.00 0.00 O ATOM 569 CB CYS A 362 -1.799 18.055 4.553 1.00 0.00 C ATOM 570 SG CYS A 362 -1.863 18.553 2.815 1.00 0.00 S ATOM 0 H CYS A 362 -1.799 17.086 6.779 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.253 15.968 4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.753 18.295 5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.037 18.647 5.060 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.951 19.231 2.598 1.00 0.00 H new ATOM 575 N ARG A 363 -0.126 15.902 2.901 1.00 0.00 N ATOM 576 CA ARG A 363 1.108 15.523 2.220 1.00 0.00 C ATOM 577 C ARG A 363 1.656 16.706 1.454 1.00 0.00 C ATOM 578 O ARG A 363 2.840 16.749 1.111 1.00 0.00 O ATOM 579 CB ARG A 363 0.871 14.370 1.235 1.00 0.00 C ATOM 580 CG ARG A 363 -0.316 13.468 1.569 1.00 0.00 C ATOM 581 CD ARG A 363 -0.218 12.857 2.970 1.00 0.00 C ATOM 582 NE ARG A 363 0.938 11.982 3.129 1.00 0.00 N ATOM 583 CZ ARG A 363 1.543 11.740 4.297 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.113 12.327 5.413 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.573 10.910 4.347 1.00 0.00 N ATOM 0 H ARG A 363 -0.957 15.887 2.310 1.00 0.00 H new ATOM 0 HA ARG A 363 1.819 15.199 2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.722 14.788 0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.772 13.758 1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.238 14.044 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.378 12.668 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.165 13.658 3.707 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.126 12.292 3.179 1.00 0.00 H new ATOM 0 HE ARG A 363 1.309 11.525 2.296 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.318 12.965 5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.579 12.138 6.301 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.904 10.456 3.496 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.036 10.724 5.237 1.00 0.00 H new ATOM 599 N ASN A 364 0.782 17.655 1.167 1.00 0.00 N ATOM 600 CA ASN A 364 1.153 18.850 0.427 1.00 0.00 C ATOM 601 C ASN A 364 2.184 19.653 1.198 1.00 0.00 C ATOM 602 O ASN A 364 1.936 20.096 2.311 1.00 0.00 O ATOM 603 CB ASN A 364 -0.090 19.702 0.119 1.00 0.00 C ATOM 604 CG ASN A 364 0.221 21.006 -0.597 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.273 21.159 -1.226 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.709 21.941 -0.530 1.00 0.00 N ATOM 0 H ASN A 364 -0.201 17.620 1.439 1.00 0.00 H new ATOM 0 HA ASN A 364 1.598 18.547 -0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.777 19.117 -0.493 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.606 19.925 1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.573 22.831 -1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.564 21.773 0.001 1.00 0.00 H new ATOM 613 N GLN A 365 3.343 19.825 0.592 1.00 0.00 N ATOM 614 CA GLN A 365 4.450 20.569 1.201 1.00 0.00 C ATOM 615 C GLN A 365 4.111 22.049 1.356 1.00 0.00 C ATOM 616 O GLN A 365 4.802 22.787 2.051 1.00 0.00 O ATOM 617 CB GLN A 365 5.735 20.405 0.383 1.00 0.00 C ATOM 618 CG GLN A 365 5.520 20.428 -1.122 1.00 0.00 C ATOM 619 CD GLN A 365 5.377 19.034 -1.726 1.00 0.00 C ATOM 620 OE1 GLN A 365 4.949 18.069 -0.926 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 5.685 18.824 -2.892 1.00 0.00 N flip ATOM 0 H GLN A 365 3.552 19.457 -0.336 1.00 0.00 H new ATOM 0 HA GLN A 365 4.612 20.152 2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.429 21.202 0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.210 19.463 0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.625 21.009 -1.347 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.359 20.939 -1.595 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.011 19.591 -3.480 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.616 17.882 -3.276 1.00 0.00 H new ATOM 630 N ASN A 366 3.054 22.469 0.708 1.00 0.00 N ATOM 631 CA ASN A 366 2.585 23.842 0.796 1.00 0.00 C ATOM 632 C ASN A 366 1.456 23.927 1.817 1.00 0.00 C ATOM 633 O ASN A 366 0.751 24.931 1.899 1.00 0.00 O ATOM 634 CB ASN A 366 2.081 24.327 -0.572 1.00 0.00 C ATOM 635 CG ASN A 366 3.131 24.238 -1.663 1.00 0.00 C ATOM 636 OD1 ASN A 366 3.907 25.170 -1.877 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.154 23.122 -2.373 1.00 0.00 N ATOM 0 H ASN A 366 2.489 21.874 0.102 1.00 0.00 H new ATOM 0 HA ASN A 366 3.413 24.478 1.108 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.213 23.735 -0.863 1.00 0.00 H new ATOM 0 HB3 ASN A 366 1.746 25.360 -0.483 1.00 0.00 H new ATOM 0 HD21 ASN A 366 3.831 23.012 -3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.495 22.372 -2.166 1.00 0.00 H new ATOM 644 N CYS A 367 1.300 22.864 2.602 1.00 0.00 N ATOM 645 CA CYS A 367 0.228 22.779 3.577 1.00 0.00 C ATOM 646 C CYS A 367 0.696 22.057 4.841 1.00 0.00 C ATOM 647 O CYS A 367 1.034 22.699 5.842 1.00 0.00 O ATOM 648 CB CYS A 367 -0.957 22.038 2.961 1.00 0.00 C ATOM 649 SG CYS A 367 -2.443 21.957 4.013 1.00 0.00 S ATOM 0 H CYS A 367 1.910 22.047 2.577 1.00 0.00 H new ATOM 0 HA CYS A 367 -0.074 23.789 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.221 22.523 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.645 21.022 2.719 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.261 21.065 3.540 1.00 0.00 H new ATOM 654 N LYS A 368 0.734 20.716 4.773 1.00 0.00 N ATOM 655 CA LYS A 368 1.142 19.864 5.901 1.00 0.00 C ATOM 656 C LYS A 368 0.222 20.061 7.103 1.00 0.00 C ATOM 657 O LYS A 368 0.629 19.873 8.255 1.00 0.00 O ATOM 658 CB LYS A 368 2.590 20.158 6.283 1.00 0.00 C ATOM 659 CG LYS A 368 3.562 19.970 5.134 1.00 0.00 C ATOM 660 CD LYS A 368 4.760 20.902 5.238 1.00 0.00 C ATOM 661 CE LYS A 368 4.366 22.370 5.042 1.00 0.00 C ATOM 662 NZ LYS A 368 3.816 22.998 6.281 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.483 20.193 3.934 1.00 0.00 H new ATOM 0 HA LYS A 368 1.063 18.823 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.662 21.183 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.881 19.506 7.107 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.908 18.936 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.046 20.148 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.230 20.780 6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.502 20.623 4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.239 22.934 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.624 22.438 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 4.203 23.958 6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.779 23.048 6.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 4.082 22.426 7.108 1.00 0.00 H new ATOM 676 N ALA A 369 -1.020 20.429 6.829 1.00 0.00 N ATOM 677 CA ALA A 369 -2.004 20.647 7.869 1.00 0.00 C ATOM 678 C ALA A 369 -2.369 19.338 8.556 1.00 0.00 C ATOM 679 O ALA A 369 -2.460 18.291 7.919 1.00 0.00 O ATOM 680 CB ALA A 369 -3.246 21.308 7.294 1.00 0.00 C ATOM 0 H ALA A 369 -1.370 20.583 5.883 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.568 21.312 8.615 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.976 21.465 8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.977 22.268 6.854 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.678 20.666 6.527 1.00 0.00 H new ATOM 686 N GLU A 370 -2.560 19.404 9.853 1.00 0.00 N ATOM 687 CA GLU A 370 -2.938 18.246 10.633 1.00 0.00 C ATOM 688 C GLU A 370 -4.430 18.275 10.877 1.00 0.00 C ATOM 689 O GLU A 370 -4.952 19.215 11.485 1.00 0.00 O ATOM 690 CB GLU A 370 -2.180 18.247 11.951 1.00 0.00 C ATOM 691 CG GLU A 370 -0.678 18.196 11.773 1.00 0.00 C ATOM 692 CD GLU A 370 0.063 18.495 13.043 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.067 17.640 13.947 1.00 0.00 O ATOM 694 OE2 GLU A 370 0.651 19.591 13.143 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.458 20.260 10.398 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.686 17.335 10.090 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.443 19.143 12.514 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.498 17.392 12.547 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.392 17.208 11.413 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.382 18.912 11.006 1.00 0.00 H new ATOM 701 N PHE A 371 -5.121 17.267 10.411 1.00 0.00 N ATOM 702 CA PHE A 371 -6.559 17.250 10.519 1.00 0.00 C ATOM 703 C PHE A 371 -7.096 15.868 10.825 1.00 0.00 C ATOM 704 O PHE A 371 -6.444 14.850 10.576 1.00 0.00 O ATOM 705 CB PHE A 371 -7.199 17.807 9.235 1.00 0.00 C ATOM 706 CG PHE A 371 -6.722 17.153 7.972 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.365 16.037 7.467 1.00 0.00 C ATOM 708 CD2 PHE A 371 -5.631 17.660 7.289 1.00 0.00 C ATOM 709 CE1 PHE A 371 -6.928 15.440 6.305 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.191 17.066 6.128 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.838 15.957 5.634 1.00 0.00 C ATOM 0 H PHE A 371 -4.715 16.450 9.955 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.828 17.890 11.359 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.281 17.692 9.303 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.995 18.876 9.176 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.218 15.630 7.989 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.119 18.531 7.671 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.437 14.569 5.920 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.337 17.471 5.605 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.494 15.491 4.722 1.00 0.00 H new ATOM 721 N CYS A 372 -8.294 15.847 11.368 1.00 0.00 N ATOM 722 CA CYS A 372 -8.972 14.626 11.689 1.00 0.00 C ATOM 723 C CYS A 372 -9.523 14.023 10.428 1.00 0.00 C ATOM 724 O CYS A 372 -10.501 14.506 9.894 1.00 0.00 O ATOM 725 CB CYS A 372 -10.110 14.908 12.671 1.00 0.00 C ATOM 726 SG CYS A 372 -11.096 13.442 13.150 1.00 0.00 S ATOM 0 H CYS A 372 -8.823 16.688 11.598 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.272 13.929 12.151 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.690 15.356 13.572 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.777 15.648 12.229 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.027 13.799 13.984 1.00 0.00 H new ATOM 731 N TRP A 373 -8.873 12.989 9.942 1.00 0.00 N ATOM 732 CA TRP A 373 -9.305 12.288 8.736 1.00 0.00 C ATOM 733 C TRP A 373 -10.800 11.922 8.783 1.00 0.00 C ATOM 734 O TRP A 373 -11.481 11.952 7.756 1.00 0.00 O ATOM 735 CB TRP A 373 -8.452 11.027 8.548 1.00 0.00 C ATOM 736 CG TRP A 373 -9.061 9.994 7.649 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.973 9.052 8.005 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.803 9.795 6.256 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.290 8.270 6.933 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.591 8.704 5.842 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.986 10.425 5.321 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.583 8.233 4.533 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.979 9.957 4.023 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.772 8.872 3.640 1.00 0.00 C ATOM 0 H TRP A 373 -8.029 12.604 10.366 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.167 12.958 7.888 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.482 11.317 8.143 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.269 10.578 9.524 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.388 8.938 8.996 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.944 7.487 6.944 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.369 11.264 5.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.195 7.394 4.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.349 10.438 3.289 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.743 8.532 2.615 1.00 0.00 H new ATOM 755 N VAL A 374 -11.290 11.592 9.974 1.00 0.00 N ATOM 756 CA VAL A 374 -12.675 11.153 10.165 1.00 0.00 C ATOM 757 C VAL A 374 -13.674 12.158 9.588 1.00 0.00 C ATOM 758 O VAL A 374 -14.440 11.839 8.676 1.00 0.00 O ATOM 759 CB VAL A 374 -12.994 10.940 11.663 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.407 10.412 11.849 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.984 10.004 12.300 1.00 0.00 C ATOM 0 H VAL A 374 -10.743 11.620 10.834 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.774 10.207 9.632 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.926 11.907 12.162 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.606 10.271 12.911 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.120 11.127 11.438 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.510 9.459 11.331 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.228 9.868 13.354 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.012 9.039 11.794 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.985 10.431 12.211 1.00 0.00 H new ATOM 771 N CYS A 375 -13.649 13.365 10.110 1.00 0.00 N ATOM 772 CA CYS A 375 -14.581 14.394 9.692 1.00 0.00 C ATOM 773 C CYS A 375 -13.908 15.411 8.789 1.00 0.00 C ATOM 774 O CYS A 375 -14.546 16.367 8.333 1.00 0.00 O ATOM 775 CB CYS A 375 -15.149 15.090 10.924 1.00 0.00 C ATOM 776 SG CYS A 375 -13.872 15.680 12.083 1.00 0.00 S ATOM 0 H CYS A 375 -12.989 13.661 10.830 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.386 13.924 9.127 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.757 15.937 10.605 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.812 14.401 11.447 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.115 14.684 12.439 1.00 0.00 H new ATOM 781 N LEU A 376 -12.624 15.196 8.531 1.00 0.00 N ATOM 782 CA LEU A 376 -11.810 16.124 7.746 1.00 0.00 C ATOM 783 C LEU A 376 -11.821 17.520 8.368 1.00 0.00 C ATOM 784 O LEU A 376 -11.853 18.528 7.665 1.00 0.00 O ATOM 785 CB LEU A 376 -12.255 16.176 6.275 1.00 0.00 C ATOM 786 CG LEU A 376 -11.877 14.967 5.414 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.233 15.222 3.960 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.395 14.649 5.548 1.00 0.00 C ATOM 0 H LEU A 376 -12.115 14.375 8.858 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.787 15.749 7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.339 16.291 6.248 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -11.828 17.069 5.819 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.444 14.106 5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -11.958 14.354 3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.305 15.398 3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -11.691 16.097 3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.150 13.787 4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.808 15.508 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.164 14.424 6.589 1.00 0.00 H new