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= -0.437 USER MOD Set 1.2: A 375 CYS SG : rot -51:sc= 0.412 USER MOD Set 2.1: A 344 CYS SG : rot 66:sc= 0.743 USER MOD Set 2.2: A 347 CYS SG : rot -43:sc= 1.09 USER MOD Set 2.3: A 362 CYS SG : rot 133:sc= -2.21 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.74 K(o=-0.15,f=-6.6!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.886 K(o=-0.15,f=-1.9) USER MOD Set 2.6: A 367 CYS SG : rot -173:sc= -2.4! USER MOD Single : A 341 THR OG1 : rot 10:sc= 0.881 USER MOD Single : A 342 LYS NZ :NH3+ -167:sc= 1.05 (180deg=0.818) 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=-0.021) USER MOD Single : A 350 THR OG1 : rot -25:sc= 0.33 USER MOD Single : A 353 LYS NZ :NH3+ 147:sc= -0.515 (180deg=-2.24!) USER MOD Single : A 360 MET CE :methyl -120:sc= -1.25 (180deg=-5.24!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.621 F(o=-3.9!,f=-0.62) USER MOD Single : A 368 LYS NZ :NH3+ 136:sc= -0.518! (180deg=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.573 6.702 -0.562 1.00 0.00 N ATOM 255 CA THR A 341 -8.761 7.813 -0.115 1.00 0.00 C ATOM 256 C THR A 341 -9.554 9.108 -0.147 1.00 0.00 C ATOM 257 O THR A 341 -10.670 9.149 -0.660 1.00 0.00 O ATOM 258 CB THR A 341 -7.513 7.969 -1.000 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.447 6.892 -1.941 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.256 7.972 -0.154 1.00 0.00 C ATOM 0 HA THR A 341 -8.454 7.602 0.909 1.00 0.00 H new ATOM 0 HB THR A 341 -7.585 8.918 -1.531 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.286 6.387 -1.919 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.384 8.083 -0.798 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.294 8.802 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.184 7.033 0.394 1.00 0.00 H new ATOM 268 N LYS A 342 -8.985 10.156 0.416 1.00 0.00 N ATOM 269 CA LYS A 342 -9.605 11.466 0.402 1.00 0.00 C ATOM 270 C LYS A 342 -8.540 12.525 0.221 1.00 0.00 C ATOM 271 O LYS A 342 -7.350 12.204 0.119 1.00 0.00 O ATOM 272 CB LYS A 342 -10.432 11.731 1.682 1.00 0.00 C ATOM 273 CG LYS A 342 -11.609 10.777 1.857 1.00 0.00 C ATOM 274 CD LYS A 342 -12.644 11.286 2.863 1.00 0.00 C ATOM 275 CE LYS A 342 -12.072 11.427 4.268 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.143 11.603 5.281 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.084 10.124 0.894 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.302 11.504 -0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.778 11.651 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.805 12.755 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.092 10.624 0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.238 9.806 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.025 12.252 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.491 10.600 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.482 10.543 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.395 12.281 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.723 11.913 6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.820 12.320 4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.638 10.699 5.424 1.00 0.00 H new ATOM 290 N GLU A 343 -8.948 13.768 0.180 1.00 0.00 N ATOM 291 CA GLU A 343 -8.017 14.854 -0.021 1.00 0.00 C ATOM 292 C GLU A 343 -8.114 15.858 1.104 1.00 0.00 C ATOM 293 O GLU A 343 -9.108 15.896 1.836 1.00 0.00 O ATOM 294 CB GLU A 343 -8.251 15.536 -1.374 1.00 0.00 C ATOM 295 CG GLU A 343 -8.062 14.605 -2.562 1.00 0.00 C ATOM 296 CD GLU A 343 -8.131 15.308 -3.896 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.168 15.931 -4.194 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.151 15.213 -4.674 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.921 14.056 0.283 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.010 14.436 -0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.262 15.942 -1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.567 16.379 -1.470 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.097 14.107 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.826 13.828 -2.530 1.00 0.00 H new ATOM 305 N CYS A 344 -7.071 16.657 1.249 1.00 0.00 N ATOM 306 CA CYS A 344 -7.011 17.676 2.272 1.00 0.00 C ATOM 307 C CYS A 344 -8.144 18.676 2.102 1.00 0.00 C ATOM 308 O CYS A 344 -8.394 19.158 1.005 1.00 0.00 O ATOM 309 CB CYS A 344 -5.665 18.389 2.208 1.00 0.00 C ATOM 310 SG CYS A 344 -5.452 19.737 3.416 1.00 0.00 S ATOM 0 H CYS A 344 -6.242 16.614 0.657 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.120 17.201 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.874 17.655 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.533 18.795 1.205 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.437 19.244 4.619 1.00 0.00 H new ATOM 315 N PRO A 345 -8.837 19.005 3.185 1.00 0.00 N ATOM 316 CA PRO A 345 -9.931 19.961 3.149 1.00 0.00 C ATOM 317 C PRO A 345 -9.431 21.401 3.055 1.00 0.00 C ATOM 318 O PRO A 345 -10.224 22.347 3.041 1.00 0.00 O ATOM 319 CB PRO A 345 -10.659 19.720 4.470 1.00 0.00 C ATOM 320 CG PRO A 345 -9.616 19.187 5.393 1.00 0.00 C ATOM 321 CD PRO A 345 -8.618 18.456 4.534 1.00 0.00 C ATOM 0 HA PRO A 345 -10.568 19.827 2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.093 20.642 4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.477 19.010 4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.135 19.996 5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.057 18.517 6.131 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.597 18.629 4.874 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.784 17.379 4.558 1.00 0.00 H new ATOM 329 N LYS A 346 -8.118 21.560 2.989 1.00 0.00 N ATOM 330 CA LYS A 346 -7.512 22.871 2.891 1.00 0.00 C ATOM 331 C LYS A 346 -6.909 23.103 1.501 1.00 0.00 C ATOM 332 O LYS A 346 -7.259 24.072 0.817 1.00 0.00 O ATOM 333 CB LYS A 346 -6.449 23.069 3.994 1.00 0.00 C ATOM 334 CG LYS A 346 -5.330 24.032 3.608 1.00 0.00 C ATOM 335 CD LYS A 346 -4.448 24.429 4.784 1.00 0.00 C ATOM 336 CE LYS A 346 -5.211 25.181 5.854 1.00 0.00 C ATOM 337 NZ LYS A 346 -4.301 25.692 6.910 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.451 20.789 3.002 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.297 23.612 3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.939 23.439 4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -6.013 22.101 4.243 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.712 23.570 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.767 24.930 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.005 23.534 5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.627 25.049 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.750 26.014 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -5.957 24.524 6.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -4.854 26.202 7.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -3.806 24.894 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -3.605 26.338 6.486 1.00 0.00 H new ATOM 351 N CYS A 347 -6.018 22.215 1.082 1.00 0.00 N ATOM 352 CA CYS A 347 -5.341 22.378 -0.201 1.00 0.00 C ATOM 353 C CYS A 347 -5.816 21.363 -1.233 1.00 0.00 C ATOM 354 O CYS A 347 -5.412 21.423 -2.401 1.00 0.00 O ATOM 355 CB CYS A 347 -3.829 22.285 -0.020 1.00 0.00 C ATOM 356 SG CYS A 347 -3.261 20.739 0.726 1.00 0.00 S ATOM 0 H CYS A 347 -5.748 21.382 1.604 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.595 23.368 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.351 22.402 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.498 23.117 0.601 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.040 20.424 1.718 1.00 0.00 H new ATOM 361 N HIS A 348 -6.663 20.444 -0.798 1.00 0.00 N ATOM 362 CA HIS A 348 -7.216 19.405 -1.665 1.00 0.00 C ATOM 363 C HIS A 348 -6.127 18.544 -2.277 1.00 0.00 C ATOM 364 O HIS A 348 -6.114 18.298 -3.483 1.00 0.00 O ATOM 365 CB HIS A 348 -8.116 19.999 -2.752 1.00 0.00 C ATOM 366 CG HIS A 348 -9.473 20.382 -2.258 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.575 19.609 -2.532 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.849 21.444 -1.511 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.594 20.214 -1.946 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.203 21.328 -1.317 1.00 0.00 N ATOM 0 H HIS A 348 -6.990 20.394 0.167 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.831 18.762 -1.035 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.630 20.879 -3.174 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.223 19.275 -3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.209 22.230 -1.139 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.612 19.855 -1.972 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.798 21.969 -0.793 1.00 0.00 H new ATOM 378 N VAL A 349 -5.223 18.083 -1.448 1.00 0.00 N ATOM 379 CA VAL A 349 -4.159 17.224 -1.903 1.00 0.00 C ATOM 380 C VAL A 349 -4.496 15.784 -1.555 1.00 0.00 C ATOM 381 O VAL A 349 -5.045 15.516 -0.485 1.00 0.00 O ATOM 382 CB VAL A 349 -2.783 17.616 -1.286 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.776 17.413 0.210 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.650 16.839 -1.939 1.00 0.00 C ATOM 0 H VAL A 349 -5.204 18.290 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.071 17.339 -2.983 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.625 18.677 -1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.802 17.695 0.611 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.549 18.032 0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -2.971 16.365 0.436 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.701 17.132 -1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.808 15.771 -1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.628 17.056 -3.007 1.00 0.00 H new ATOM 394 N THR A 350 -4.208 14.875 -2.458 1.00 0.00 N ATOM 395 CA THR A 350 -4.476 13.479 -2.224 1.00 0.00 C ATOM 396 C THR A 350 -3.610 12.951 -1.093 1.00 0.00 C ATOM 397 O THR A 350 -2.388 12.825 -1.227 1.00 0.00 O ATOM 398 CB THR A 350 -4.233 12.658 -3.488 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.861 13.318 -4.604 1.00 0.00 O ATOM 400 CG2 THR A 350 -4.814 11.261 -3.339 1.00 0.00 C ATOM 0 H THR A 350 -3.787 15.081 -3.364 1.00 0.00 H new ATOM 0 HA THR A 350 -5.525 13.383 -1.942 1.00 0.00 H new ATOM 0 HB THR A 350 -3.159 12.573 -3.654 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.596 13.880 -4.280 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.631 10.692 -4.250 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.341 10.758 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 350 -5.888 11.330 -3.164 1.00 0.00 H new ATOM 408 N ILE A 351 -4.246 12.669 0.022 1.00 0.00 N ATOM 409 CA ILE A 351 -3.563 12.168 1.181 1.00 0.00 C ATOM 410 C ILE A 351 -3.774 10.669 1.265 1.00 0.00 C ATOM 411 O ILE A 351 -4.133 10.042 0.274 1.00 0.00 O ATOM 412 CB ILE A 351 -4.087 12.850 2.476 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.560 12.506 2.707 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.899 14.365 2.401 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.202 13.288 3.826 1.00 0.00 C ATOM 0 H ILE A 351 -5.252 12.783 0.145 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.500 12.392 1.091 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.508 12.472 3.319 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.114 12.687 1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.644 11.442 2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.272 14.824 3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.840 14.595 2.285 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.451 14.758 1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.245 12.988 3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.674 13.089 4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.151 14.353 3.601 1.00 0.00 H new ATOM 427 N GLU A 352 -3.546 10.099 2.427 1.00 0.00 N ATOM 428 CA GLU A 352 -3.760 8.684 2.628 1.00 0.00 C ATOM 429 C GLU A 352 -3.793 8.381 4.105 1.00 0.00 C ATOM 430 O GLU A 352 -2.904 8.789 4.849 1.00 0.00 O ATOM 431 CB GLU A 352 -2.679 7.867 1.940 1.00 0.00 C ATOM 432 CG GLU A 352 -3.060 6.419 1.726 1.00 0.00 C ATOM 433 CD GLU A 352 -1.988 5.651 0.999 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.775 5.912 -0.203 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.349 4.782 1.626 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.210 10.597 3.251 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.717 8.409 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.451 8.321 0.975 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.768 7.910 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.251 5.949 2.691 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.989 6.369 1.158 1.00 0.00 H new ATOM 442 N LYS A 353 -4.826 7.690 4.529 1.00 0.00 N ATOM 443 CA LYS A 353 -5.022 7.383 5.932 1.00 0.00 C ATOM 444 C LYS A 353 -4.032 6.328 6.420 1.00 0.00 C ATOM 445 O LYS A 353 -3.661 5.414 5.679 1.00 0.00 O ATOM 446 CB LYS A 353 -6.467 6.923 6.169 1.00 0.00 C ATOM 447 CG LYS A 353 -6.857 6.769 7.636 1.00 0.00 C ATOM 448 CD LYS A 353 -6.709 8.078 8.396 1.00 0.00 C ATOM 449 CE LYS A 353 -7.406 8.020 9.749 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.099 9.200 10.586 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.554 7.325 3.915 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.838 8.290 6.507 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.143 7.639 5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.617 5.968 5.666 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.888 6.423 7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.233 6.006 8.101 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.651 8.299 8.540 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.127 8.893 7.805 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -8.484 7.954 9.598 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.101 7.115 10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -7.924 9.431 11.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -6.284 8.989 11.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -6.872 10.010 9.974 1.00 0.00 H new ATOM 532 N MET A 360 -4.544 12.577 11.425 1.00 0.00 N ATOM 533 CA MET A 360 -4.227 12.682 10.015 1.00 0.00 C ATOM 534 C MET A 360 -3.620 14.042 9.687 1.00 0.00 C ATOM 535 O MET A 360 -4.207 15.090 9.962 1.00 0.00 O ATOM 536 CB MET A 360 -5.470 12.375 9.145 1.00 0.00 C ATOM 537 CG MET A 360 -5.476 13.059 7.779 1.00 0.00 C ATOM 538 SD MET A 360 -4.132 12.515 6.707 1.00 0.00 S ATOM 539 CE MET A 360 -4.667 10.864 6.308 1.00 0.00 C ATOM 0 HA MET A 360 -3.473 11.931 9.778 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.536 11.297 8.997 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.363 12.677 9.692 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.428 12.863 7.286 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.406 14.138 7.920 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.919 10.147 6.646 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.616 10.659 6.804 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.795 10.774 5.229 1.00 0.00 H new ATOM 549 N VAL A 361 -2.438 14.007 9.114 1.00 0.00 N ATOM 550 CA VAL A 361 -1.726 15.209 8.745 1.00 0.00 C ATOM 551 C VAL A 361 -1.551 15.263 7.235 1.00 0.00 C ATOM 552 O VAL A 361 -1.236 14.243 6.598 1.00 0.00 O ATOM 553 CB VAL A 361 -0.331 15.271 9.416 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.346 16.608 9.146 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.442 15.014 10.912 1.00 0.00 C ATOM 0 H VAL A 361 -1.943 13.144 8.891 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.314 16.060 9.087 1.00 0.00 H new ATOM 0 HB VAL A 361 0.288 14.487 8.980 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.323 16.625 9.628 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.469 16.743 8.071 1.00 0.00 H new ATOM 0 HG13 VAL A 361 -0.269 17.415 9.545 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.549 15.062 11.364 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -1.084 15.770 11.364 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.870 14.026 11.081 1.00 0.00 H new ATOM 565 N CYS A 362 -1.772 16.440 6.668 1.00 0.00 N ATOM 566 CA CYS A 362 -1.615 16.658 5.242 1.00 0.00 C ATOM 567 C CYS A 362 -0.204 16.304 4.788 1.00 0.00 C ATOM 568 O CYS A 362 0.758 16.408 5.554 1.00 0.00 O ATOM 569 CB CYS A 362 -1.912 18.110 4.903 1.00 0.00 C ATOM 570 SG CYS A 362 -1.846 18.491 3.134 1.00 0.00 S ATOM 0 H CYS A 362 -2.065 17.269 7.185 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.319 16.010 4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.903 18.364 5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.199 18.746 5.427 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.897 19.179 2.799 1.00 0.00 H new ATOM 575 N ARG A 363 -0.086 15.908 3.540 1.00 0.00 N ATOM 576 CA ARG A 363 1.196 15.507 2.985 1.00 0.00 C ATOM 577 C ARG A 363 1.839 16.688 2.293 1.00 0.00 C ATOM 578 O ARG A 363 3.059 16.756 2.152 1.00 0.00 O ATOM 579 CB ARG A 363 1.026 14.370 1.966 1.00 0.00 C ATOM 580 CG ARG A 363 -0.223 13.509 2.167 1.00 0.00 C ATOM 581 CD ARG A 363 -0.291 12.884 3.561 1.00 0.00 C ATOM 582 NE ARG A 363 0.788 11.937 3.817 1.00 0.00 N ATOM 583 CZ ARG A 363 0.983 11.322 4.986 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.216 11.623 6.036 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 1.958 10.430 5.115 1.00 0.00 N ATOM 0 H ARG A 363 -0.865 15.854 2.884 1.00 0.00 H new ATOM 0 HA ARG A 363 1.825 15.156 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.996 14.800 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.905 13.727 2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.111 14.120 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.238 12.718 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.257 13.676 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.248 12.376 3.678 1.00 0.00 H new ATOM 0 HE ARG A 363 1.434 11.732 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.520 12.323 5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.366 11.153 6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.560 10.214 4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.105 9.961 6.009 1.00 0.00 H new ATOM 599 N ASN A 364 1.006 17.620 1.868 1.00 0.00 N ATOM 600 CA ASN A 364 1.459 18.788 1.146 1.00 0.00 C ATOM 601 C ASN A 364 2.358 19.657 2.012 1.00 0.00 C ATOM 602 O ASN A 364 1.954 20.135 3.066 1.00 0.00 O ATOM 603 CB ASN A 364 0.257 19.585 0.625 1.00 0.00 C ATOM 604 CG ASN A 364 0.641 20.828 -0.147 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.758 20.944 -0.660 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.293 21.748 -0.263 1.00 0.00 N ATOM 0 H ASN A 364 -0.003 17.586 2.015 1.00 0.00 H new ATOM 0 HA ASN A 364 2.051 18.456 0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.345 18.941 -0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.371 19.871 1.468 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.108 22.599 -0.794 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.202 21.610 0.178 1.00 0.00 H new ATOM 613 N GLN A 365 3.585 19.843 1.551 1.00 0.00 N ATOM 614 CA GLN A 365 4.581 20.662 2.248 1.00 0.00 C ATOM 615 C GLN A 365 4.210 22.139 2.211 1.00 0.00 C ATOM 616 O GLN A 365 4.816 22.961 2.885 1.00 0.00 O ATOM 617 CB GLN A 365 5.975 20.466 1.641 1.00 0.00 C ATOM 618 CG GLN A 365 5.980 20.386 0.124 1.00 0.00 C ATOM 619 CD GLN A 365 5.949 18.956 -0.391 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.445 18.038 0.418 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.409 18.677 -1.493 1.00 0.00 N flip ATOM 0 H GLN A 365 3.925 19.432 0.682 1.00 0.00 H new ATOM 0 HA GLN A 365 4.597 20.334 3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.616 21.290 1.954 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.411 19.552 2.045 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.118 20.927 -0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.870 20.886 -0.259 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.789 19.413 -2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.412 17.709 -1.814 1.00 0.00 H new ATOM 630 N ASN A 366 3.227 22.464 1.406 1.00 0.00 N ATOM 631 CA ASN A 366 2.729 23.827 1.309 1.00 0.00 C ATOM 632 C ASN A 366 1.475 23.964 2.158 1.00 0.00 C ATOM 633 O ASN A 366 0.744 24.947 2.061 1.00 0.00 O ATOM 634 CB ASN A 366 2.400 24.180 -0.152 1.00 0.00 C ATOM 635 CG ASN A 366 3.572 23.986 -1.092 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.393 24.879 -1.268 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.644 22.822 -1.718 1.00 0.00 N ATOM 0 H ASN A 366 2.747 21.799 0.800 1.00 0.00 H new ATOM 0 HA ASN A 366 3.499 24.510 1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.567 23.564 -0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.070 25.218 -0.203 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.403 22.642 -2.375 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.940 22.105 -1.543 1.00 0.00 H new ATOM 644 N CYS A 367 1.237 22.967 3.001 1.00 0.00 N ATOM 645 CA CYS A 367 0.048 22.928 3.826 1.00 0.00 C ATOM 646 C CYS A 367 0.358 22.375 5.208 1.00 0.00 C ATOM 647 O CYS A 367 0.490 23.135 6.174 1.00 0.00 O ATOM 648 CB CYS A 367 -0.998 22.058 3.158 1.00 0.00 C ATOM 649 SG CYS A 367 -2.544 21.897 4.091 1.00 0.00 S ATOM 0 H CYS A 367 1.861 22.170 3.128 1.00 0.00 H new ATOM 0 HA CYS A 367 -0.326 23.945 3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.223 22.471 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.579 21.065 2.998 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.312 21.022 3.511 1.00 0.00 H new ATOM 654 N LYS A 368 0.488 21.045 5.285 1.00 0.00 N ATOM 655 CA LYS A 368 0.776 20.341 6.539 1.00 0.00 C ATOM 656 C LYS A 368 -0.340 20.541 7.557 1.00 0.00 C ATOM 657 O LYS A 368 -0.101 20.534 8.766 1.00 0.00 O ATOM 658 CB LYS A 368 2.108 20.813 7.105 1.00 0.00 C ATOM 659 CG LYS A 368 3.263 20.577 6.162 1.00 0.00 C ATOM 660 CD LYS A 368 4.351 21.619 6.327 1.00 0.00 C ATOM 661 CE LYS A 368 3.943 22.979 5.750 1.00 0.00 C ATOM 662 NZ LYS A 368 3.109 23.787 6.681 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.396 20.427 4.479 1.00 0.00 H new ATOM 0 HA LYS A 368 0.838 19.274 6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.044 21.877 7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.301 20.296 8.045 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.680 19.586 6.340 1.00 0.00 H new ATOM 0 HG3 LYS A 368 2.901 20.590 5.134 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.587 21.731 7.385 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.259 21.274 5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.841 23.542 5.496 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.392 22.822 4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.443 24.772 6.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.116 23.758 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.184 23.396 7.642 1.00 0.00 H new ATOM 676 N ALA A 369 -1.554 20.714 7.057 1.00 0.00 N ATOM 677 CA ALA A 369 -2.716 20.890 7.909 1.00 0.00 C ATOM 678 C ALA A 369 -3.012 19.616 8.692 1.00 0.00 C ATOM 679 O ALA A 369 -2.988 18.517 8.140 1.00 0.00 O ATOM 680 CB ALA A 369 -3.929 21.289 7.074 1.00 0.00 C ATOM 0 H ALA A 369 -1.759 20.736 6.058 1.00 0.00 H new ATOM 0 HA ALA A 369 -2.500 21.687 8.620 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.793 21.418 7.726 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.722 22.226 6.556 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -4.139 20.509 6.342 1.00 0.00 H new ATOM 686 N GLU A 370 -3.265 19.766 9.974 1.00 0.00 N ATOM 687 CA GLU A 370 -3.613 18.637 10.814 1.00 0.00 C ATOM 688 C GLU A 370 -5.114 18.602 10.999 1.00 0.00 C ATOM 689 O GLU A 370 -5.699 19.509 11.609 1.00 0.00 O ATOM 690 CB GLU A 370 -2.905 18.729 12.164 1.00 0.00 C ATOM 691 CG GLU A 370 -1.393 18.784 12.048 1.00 0.00 C ATOM 692 CD GLU A 370 -0.704 18.843 13.389 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.666 19.936 13.999 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 -0.191 17.803 13.840 1.00 0.00 O ATOM 0 H GLU A 370 -3.236 20.662 10.461 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.287 17.715 10.332 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -3.254 19.618 12.690 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.184 17.869 12.772 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -1.043 17.907 11.503 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -1.110 19.658 11.461 1.00 0.00 H new ATOM 701 N PHE A 371 -5.743 17.577 10.480 1.00 0.00 N ATOM 702 CA PHE A 371 -7.183 17.493 10.517 1.00 0.00 C ATOM 703 C PHE A 371 -7.672 16.091 10.824 1.00 0.00 C ATOM 704 O PHE A 371 -6.966 15.100 10.617 1.00 0.00 O ATOM 705 CB PHE A 371 -7.783 17.994 9.192 1.00 0.00 C ATOM 706 CG PHE A 371 -7.196 17.356 7.969 1.00 0.00 C ATOM 707 CD1 PHE A 371 -6.090 17.913 7.350 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.748 16.207 7.435 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.545 17.335 6.226 1.00 0.00 C ATOM 710 CE2 PHE A 371 -7.208 15.625 6.310 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.102 16.192 5.704 1.00 0.00 C ATOM 0 H PHE A 371 -5.281 16.789 10.027 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.522 18.135 11.330 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.858 17.813 9.202 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.642 19.073 9.128 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.649 18.812 7.754 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.612 15.761 7.905 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.681 17.779 5.755 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.648 14.727 5.902 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.676 15.737 4.822 1.00 0.00 H new ATOM 721 N CYS A 372 -8.888 16.022 11.317 1.00 0.00 N ATOM 722 CA CYS A 372 -9.521 14.773 11.624 1.00 0.00 C ATOM 723 C CYS A 372 -10.028 14.159 10.347 1.00 0.00 C ATOM 724 O CYS A 372 -10.937 14.673 9.740 1.00 0.00 O ATOM 725 CB CYS A 372 -10.684 15.007 12.583 1.00 0.00 C ATOM 726 SG CYS A 372 -11.523 13.482 13.153 1.00 0.00 S ATOM 0 H CYS A 372 -9.464 16.840 11.515 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.805 14.101 12.097 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.316 15.550 13.453 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.417 15.648 12.094 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.491 13.796 13.962 1.00 0.00 H new ATOM 731 N TRP A 373 -9.421 13.078 9.939 1.00 0.00 N ATOM 732 CA TRP A 373 -9.809 12.385 8.715 1.00 0.00 C ATOM 733 C TRP A 373 -11.290 12.001 8.725 1.00 0.00 C ATOM 734 O TRP A 373 -11.956 12.045 7.691 1.00 0.00 O ATOM 735 CB TRP A 373 -8.936 11.139 8.546 1.00 0.00 C ATOM 736 CG TRP A 373 -9.463 10.126 7.569 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.418 9.182 7.811 1.00 0.00 C ATOM 738 CD2 TRP A 373 -9.050 9.936 6.215 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.622 8.423 6.695 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.799 8.861 5.699 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.126 10.569 5.387 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.648 8.406 4.395 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.977 10.114 4.093 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.735 9.043 3.609 1.00 0.00 C ATOM 0 H TRP A 373 -8.643 12.644 10.436 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.658 13.061 7.873 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.942 11.450 8.224 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.821 10.659 9.518 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.937 9.054 8.749 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.284 7.651 6.618 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.538 11.399 5.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.232 7.579 4.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.262 10.594 3.442 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.594 8.714 2.590 1.00 0.00 H new ATOM 755 N VAL A 374 -11.788 11.643 9.899 1.00 0.00 N ATOM 756 CA VAL A 374 -13.159 11.168 10.068 1.00 0.00 C ATOM 757 C VAL A 374 -14.189 12.174 9.545 1.00 0.00 C ATOM 758 O VAL A 374 -14.978 11.862 8.645 1.00 0.00 O ATOM 759 CB VAL A 374 -13.446 10.857 11.553 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.875 10.376 11.751 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.456 9.825 12.070 1.00 0.00 C ATOM 0 H VAL A 374 -11.253 11.673 10.767 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.253 10.256 9.478 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.327 11.778 12.124 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.045 10.166 12.807 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.568 11.149 11.419 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -15.037 9.468 11.169 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.666 9.612 13.118 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.549 8.908 11.488 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.442 10.214 11.975 1.00 0.00 H new ATOM 771 N CYS A 375 -14.169 13.372 10.096 1.00 0.00 N ATOM 772 CA CYS A 375 -15.116 14.404 9.710 1.00 0.00 C ATOM 773 C CYS A 375 -14.461 15.438 8.800 1.00 0.00 C ATOM 774 O CYS A 375 -15.108 16.405 8.373 1.00 0.00 O ATOM 775 CB CYS A 375 -15.680 15.076 10.966 1.00 0.00 C ATOM 776 SG CYS A 375 -14.412 15.560 12.184 1.00 0.00 S ATOM 0 H CYS A 375 -13.505 13.657 10.816 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.930 13.940 9.152 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.241 15.962 10.670 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.386 14.396 11.443 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.646 14.542 12.441 1.00 0.00 H new ATOM 781 N LEU A 376 -13.181 15.222 8.509 1.00 0.00 N ATOM 782 CA LEU A 376 -12.372 16.143 7.698 1.00 0.00 C ATOM 783 C LEU A 376 -12.337 17.543 8.302 1.00 0.00 C ATOM 784 O LEU A 376 -12.115 18.530 7.600 1.00 0.00 O ATOM 785 CB LEU A 376 -12.831 16.177 6.233 1.00 0.00 C ATOM 786 CG LEU A 376 -12.323 15.033 5.350 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.808 15.208 3.926 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.801 14.957 5.385 1.00 0.00 C ATOM 0 H LEU A 376 -12.668 14.400 8.828 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.353 15.756 7.706 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.921 16.170 6.213 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.510 17.121 5.793 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.722 14.098 5.742 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.438 14.387 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.898 15.210 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.438 16.153 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.463 14.137 4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.381 15.895 5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.469 14.784 6.409 1.00 0.00 H new