USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 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= 0.176 USER MOD Set 1.2: A 375 CYS SG : rot -52:sc= 0.371 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= 0.349! USER MOD Set 2.2: A 347 CYS SG : rot -49:sc= 0.212 USER MOD Set 2.3: A 362 CYS SG : rot 160:sc= -2.36 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.47 K(o=0.48,f=-5.6!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.886 K(o=0.48,f=-1.4) USER MOD Set 2.6: A 367 CYS SG : rot 175:sc= -0.0777 USER MOD Single : A 341 THR OG1 : rot 13:sc= 0.834 USER MOD Single : A 342 LYS NZ :NH3+ -172:sc= 1.19 (180deg=1.04) USER MOD Single : A 346 LYS NZ :NH3+ -129:sc= -0.616 (180deg=-1.95!) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -165:sc= -1.47 (180deg=-1.67) USER MOD Single : A 360 MET CE :methyl -131:sc= -1.65 (180deg=-6.34!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.54 F(o=-3.2!,f=-0.54) USER MOD Single : A 368 LYS NZ :NH3+ -131:sc= -0.688 (180deg=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.833 6.741 -0.634 1.00 0.00 N ATOM 255 CA THR A 341 -8.930 7.781 -0.199 1.00 0.00 C ATOM 256 C THR A 341 -9.657 9.116 -0.169 1.00 0.00 C ATOM 257 O THR A 341 -10.780 9.224 -0.660 1.00 0.00 O ATOM 258 CB THR A 341 -7.711 7.878 -1.134 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.663 6.733 -1.996 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.432 7.939 -0.326 1.00 0.00 C ATOM 0 HA THR A 341 -8.579 7.532 0.802 1.00 0.00 H new ATOM 0 HB THR A 341 -7.806 8.785 -1.731 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.514 6.250 -1.947 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.578 8.007 -1.000 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.453 8.815 0.323 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.343 7.039 0.282 1.00 0.00 H new ATOM 268 N LYS A 342 -9.032 10.125 0.407 1.00 0.00 N ATOM 269 CA LYS A 342 -9.639 11.440 0.488 1.00 0.00 C ATOM 270 C LYS A 342 -8.587 12.506 0.294 1.00 0.00 C ATOM 271 O LYS A 342 -7.407 12.194 0.103 1.00 0.00 O ATOM 272 CB LYS A 342 -10.379 11.635 1.827 1.00 0.00 C ATOM 273 CG LYS A 342 -11.466 10.596 2.068 1.00 0.00 C ATOM 274 CD LYS A 342 -12.432 10.990 3.176 1.00 0.00 C ATOM 275 CE LYS A 342 -11.772 10.989 4.544 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.778 11.022 5.637 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.104 10.059 0.826 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.378 11.526 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.658 11.593 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.825 12.629 1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.025 10.442 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.000 9.644 2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.833 11.982 2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.276 10.300 3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.150 10.100 4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.112 11.852 4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.296 11.157 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.440 11.808 5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.303 10.124 5.653 1.00 0.00 H new ATOM 290 N GLU A 343 -8.998 13.750 0.334 1.00 0.00 N ATOM 291 CA GLU A 343 -8.074 14.850 0.136 1.00 0.00 C ATOM 292 C GLU A 343 -8.055 15.773 1.336 1.00 0.00 C ATOM 293 O GLU A 343 -8.898 15.667 2.232 1.00 0.00 O ATOM 294 CB GLU A 343 -8.431 15.645 -1.123 1.00 0.00 C ATOM 295 CG GLU A 343 -8.437 14.818 -2.395 1.00 0.00 C ATOM 296 CD GLU A 343 -8.607 15.656 -3.634 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.750 16.047 -3.935 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -7.591 15.932 -4.312 1.00 0.00 O ATOM 0 H GLU A 343 -9.964 14.030 0.501 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.080 14.421 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.415 16.094 -0.989 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.720 16.463 -1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.503 14.260 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.243 14.086 -2.343 1.00 0.00 H new ATOM 305 N CYS A 344 -7.078 16.667 1.348 1.00 0.00 N ATOM 306 CA CYS A 344 -6.941 17.652 2.397 1.00 0.00 C ATOM 307 C CYS A 344 -8.065 18.667 2.296 1.00 0.00 C ATOM 308 O CYS A 344 -8.269 19.264 1.248 1.00 0.00 O ATOM 309 CB CYS A 344 -5.584 18.350 2.269 1.00 0.00 C ATOM 310 SG CYS A 344 -5.288 19.704 3.462 1.00 0.00 S ATOM 0 H CYS A 344 -6.359 16.726 0.627 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.997 17.161 3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.798 17.605 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.494 18.751 1.259 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.261 19.221 4.669 1.00 0.00 H new ATOM 315 N PRO A 345 -8.801 18.878 3.379 1.00 0.00 N ATOM 316 CA PRO A 345 -9.899 19.836 3.401 1.00 0.00 C ATOM 317 C PRO A 345 -9.401 21.280 3.448 1.00 0.00 C ATOM 318 O PRO A 345 -10.194 22.220 3.509 1.00 0.00 O ATOM 319 CB PRO A 345 -10.654 19.483 4.683 1.00 0.00 C ATOM 320 CG PRO A 345 -9.628 18.868 5.573 1.00 0.00 C ATOM 321 CD PRO A 345 -8.631 18.192 4.670 1.00 0.00 C ATOM 0 HA PRO A 345 -10.514 19.776 2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.094 20.370 5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.471 18.789 4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.143 19.626 6.188 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.085 18.150 6.254 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.614 18.298 5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.830 17.124 4.584 1.00 0.00 H new ATOM 329 N LYS A 346 -8.087 21.452 3.413 1.00 0.00 N ATOM 330 CA LYS A 346 -7.500 22.764 3.459 1.00 0.00 C ATOM 331 C LYS A 346 -6.941 23.182 2.098 1.00 0.00 C ATOM 332 O LYS A 346 -7.305 24.234 1.573 1.00 0.00 O ATOM 333 CB LYS A 346 -6.425 22.840 4.554 1.00 0.00 C ATOM 334 CG LYS A 346 -5.418 23.950 4.338 1.00 0.00 C ATOM 335 CD LYS A 346 -4.665 24.336 5.620 1.00 0.00 C ATOM 336 CE LYS A 346 -5.599 24.834 6.731 1.00 0.00 C ATOM 337 NZ LYS A 346 -6.016 23.740 7.663 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.413 20.689 3.353 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.289 23.472 3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.911 22.984 5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.898 21.887 4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.699 23.638 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.932 24.828 3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.106 23.473 5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.937 25.113 5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.098 25.618 7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.486 25.282 6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -7.051 23.744 7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -5.708 22.823 7.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -5.579 23.892 8.594 1.00 0.00 H new ATOM 351 N CYS A 347 -6.070 22.365 1.525 1.00 0.00 N ATOM 352 CA CYS A 347 -5.460 22.713 0.244 1.00 0.00 C ATOM 353 C CYS A 347 -6.017 21.866 -0.887 1.00 0.00 C ATOM 354 O CYS A 347 -5.848 22.200 -2.066 1.00 0.00 O ATOM 355 CB CYS A 347 -3.943 22.562 0.311 1.00 0.00 C ATOM 356 SG CYS A 347 -3.370 20.870 0.592 1.00 0.00 S ATOM 0 H CYS A 347 -5.772 21.471 1.915 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.704 23.755 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.513 22.928 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.562 23.199 1.110 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.016 20.354 1.595 1.00 0.00 H new ATOM 361 N HIS A 348 -6.683 20.786 -0.516 1.00 0.00 N ATOM 362 CA HIS A 348 -7.262 19.837 -1.454 1.00 0.00 C ATOM 363 C HIS A 348 -6.191 19.106 -2.228 1.00 0.00 C ATOM 364 O HIS A 348 -5.946 19.376 -3.410 1.00 0.00 O ATOM 365 CB HIS A 348 -8.290 20.480 -2.393 1.00 0.00 C ATOM 366 CG HIS A 348 -9.514 20.988 -1.690 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.728 20.360 -1.829 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.660 22.052 -0.864 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.578 21.045 -1.085 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.976 22.077 -0.484 1.00 0.00 N ATOM 0 H HIS A 348 -6.840 20.539 0.461 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.806 19.105 -0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.817 21.306 -2.924 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.590 19.749 -3.144 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.889 22.746 -0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.625 20.803 -0.976 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.414 22.755 0.140 1.00 0.00 H new ATOM 378 N VAL A 349 -5.521 18.220 -1.538 1.00 0.00 N ATOM 379 CA VAL A 349 -4.518 17.373 -2.130 1.00 0.00 C ATOM 380 C VAL A 349 -4.808 15.935 -1.743 1.00 0.00 C ATOM 381 O VAL A 349 -5.211 15.668 -0.609 1.00 0.00 O ATOM 382 CB VAL A 349 -3.080 17.759 -1.673 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.943 17.633 -0.176 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.032 16.911 -2.381 1.00 0.00 C ATOM 0 H VAL A 349 -5.658 18.064 -0.539 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.558 17.499 -3.212 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.911 18.800 -1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.931 17.907 0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.657 18.297 0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.142 16.604 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.038 17.203 -2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.199 15.859 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.107 17.063 -3.458 1.00 0.00 H new ATOM 394 N THR A 350 -4.647 15.023 -2.674 1.00 0.00 N ATOM 395 CA THR A 350 -4.888 13.628 -2.404 1.00 0.00 C ATOM 396 C THR A 350 -3.938 13.112 -1.336 1.00 0.00 C ATOM 397 O THR A 350 -2.719 13.095 -1.521 1.00 0.00 O ATOM 398 CB THR A 350 -4.740 12.791 -3.675 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.518 13.389 -4.723 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.229 11.373 -3.435 1.00 0.00 C ATOM 0 H THR A 350 -4.349 15.225 -3.628 1.00 0.00 H new ATOM 0 HA THR A 350 -5.911 13.535 -2.041 1.00 0.00 H new ATOM 0 HB THR A 350 -3.688 12.758 -3.959 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.427 12.858 -5.542 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.117 10.790 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.642 10.916 -2.639 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.279 11.395 -3.145 1.00 0.00 H new ATOM 408 N ILE A 351 -4.499 12.721 -0.215 1.00 0.00 N ATOM 409 CA ILE A 351 -3.728 12.191 0.871 1.00 0.00 C ATOM 410 C ILE A 351 -3.920 10.689 0.912 1.00 0.00 C ATOM 411 O ILE A 351 -4.393 10.101 -0.053 1.00 0.00 O ATOM 412 CB ILE A 351 -4.157 12.818 2.231 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.590 12.409 2.586 1.00 0.00 C ATOM 414 CG2 ILE A 351 -4.033 14.343 2.191 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.155 13.129 3.786 1.00 0.00 C ATOM 0 H ILE A 351 -5.502 12.764 -0.036 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.678 12.436 0.712 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.487 12.440 3.003 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.234 12.596 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.614 11.336 2.775 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.338 14.758 3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.998 14.619 1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.675 14.740 1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.172 12.784 3.972 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.536 12.922 4.659 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.165 14.202 3.595 1.00 0.00 H new ATOM 427 N GLU A 352 -3.554 10.079 2.010 1.00 0.00 N ATOM 428 CA GLU A 352 -3.732 8.656 2.182 1.00 0.00 C ATOM 429 C GLU A 352 -3.572 8.314 3.637 1.00 0.00 C ATOM 430 O GLU A 352 -2.622 8.757 4.280 1.00 0.00 O ATOM 431 CB GLU A 352 -2.737 7.869 1.341 1.00 0.00 C ATOM 432 CG GLU A 352 -3.080 6.398 1.223 1.00 0.00 C ATOM 433 CD GLU A 352 -2.069 5.633 0.413 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.102 5.730 -0.828 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.232 4.923 1.017 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.126 10.550 2.807 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.733 8.383 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.691 8.305 0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.744 7.969 1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.146 5.963 2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.063 6.293 0.764 1.00 0.00 H new ATOM 442 N LYS A 353 -4.503 7.553 4.162 1.00 0.00 N ATOM 443 CA LYS A 353 -4.483 7.211 5.564 1.00 0.00 C ATOM 444 C LYS A 353 -3.361 6.234 5.888 1.00 0.00 C ATOM 445 O LYS A 353 -3.077 5.313 5.122 1.00 0.00 O ATOM 446 CB LYS A 353 -5.832 6.662 6.012 1.00 0.00 C ATOM 447 CG LYS A 353 -5.982 6.615 7.520 1.00 0.00 C ATOM 448 CD LYS A 353 -5.794 8.001 8.117 1.00 0.00 C ATOM 449 CE LYS A 353 -5.996 8.000 9.607 1.00 0.00 C ATOM 450 NZ LYS A 353 -5.538 9.269 10.222 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.285 7.159 3.639 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.289 8.128 6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.627 7.279 5.593 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -5.962 5.658 5.608 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -6.968 6.231 7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.249 5.928 7.943 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -4.792 8.363 7.886 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.497 8.694 7.655 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -7.052 7.847 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -5.452 7.165 10.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -5.452 9.145 11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -4.613 9.532 9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -6.227 10.021 10.020 1.00 0.00 H new ATOM 532 N MET A 360 -4.320 12.624 11.160 1.00 0.00 N ATOM 533 CA MET A 360 -3.923 12.633 9.765 1.00 0.00 C ATOM 534 C MET A 360 -3.355 13.992 9.374 1.00 0.00 C ATOM 535 O MET A 360 -3.977 15.023 9.596 1.00 0.00 O ATOM 536 CB MET A 360 -5.122 12.260 8.873 1.00 0.00 C ATOM 537 CG MET A 360 -5.102 12.882 7.480 1.00 0.00 C ATOM 538 SD MET A 360 -3.736 12.306 6.459 1.00 0.00 S ATOM 539 CE MET A 360 -4.304 10.672 6.047 1.00 0.00 C ATOM 0 HA MET A 360 -3.139 11.890 9.619 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.157 11.175 8.771 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.040 12.562 9.377 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.042 12.657 6.976 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.043 13.966 7.575 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.507 9.952 6.234 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.170 10.422 6.660 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.584 10.639 4.994 1.00 0.00 H new ATOM 549 N VAL A 361 -2.180 13.985 8.796 1.00 0.00 N ATOM 550 CA VAL A 361 -1.552 15.209 8.361 1.00 0.00 C ATOM 551 C VAL A 361 -1.353 15.211 6.848 1.00 0.00 C ATOM 552 O VAL A 361 -0.986 14.186 6.247 1.00 0.00 O ATOM 553 CB VAL A 361 -0.212 15.476 9.107 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.700 14.273 9.050 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.493 16.713 8.559 1.00 0.00 C ATOM 0 H VAL A 361 -1.636 13.141 8.615 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.225 16.027 8.616 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.457 15.663 10.153 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.626 14.493 9.580 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.208 13.421 9.518 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.925 14.036 8.010 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.425 16.871 9.102 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.709 16.569 7.500 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.151 17.584 8.683 1.00 0.00 H new ATOM 565 N CYS A 362 -1.634 16.360 6.246 1.00 0.00 N ATOM 566 CA CYS A 362 -1.543 16.569 4.810 1.00 0.00 C ATOM 567 C CYS A 362 -0.187 16.137 4.251 1.00 0.00 C ATOM 568 O CYS A 362 0.835 16.162 4.951 1.00 0.00 O ATOM 569 CB CYS A 362 -1.784 18.040 4.506 1.00 0.00 C ATOM 570 SG CYS A 362 -1.813 18.454 2.746 1.00 0.00 S ATOM 0 H CYS A 362 -1.938 17.190 6.756 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.302 15.953 4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.733 18.338 4.951 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.006 18.629 4.991 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.419 19.592 2.578 1.00 0.00 H new ATOM 575 N ARG A 363 -0.185 15.758 2.986 1.00 0.00 N ATOM 576 CA ARG A 363 1.028 15.301 2.331 1.00 0.00 C ATOM 577 C ARG A 363 1.667 16.456 1.593 1.00 0.00 C ATOM 578 O ARG A 363 2.876 16.466 1.357 1.00 0.00 O ATOM 579 CB ARG A 363 0.731 14.174 1.332 1.00 0.00 C ATOM 580 CG ARG A 363 -0.477 13.310 1.675 1.00 0.00 C ATOM 581 CD ARG A 363 -0.403 12.722 3.086 1.00 0.00 C ATOM 582 NE ARG A 363 0.707 11.791 3.254 1.00 0.00 N ATOM 583 CZ ARG A 363 1.300 11.533 4.425 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.907 12.158 5.535 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.287 10.656 4.487 1.00 0.00 N ATOM 0 H ARG A 363 -1.013 15.758 2.390 1.00 0.00 H new ATOM 0 HA ARG A 363 1.703 14.918 3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.576 14.614 0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.609 13.532 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.384 13.908 1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.555 12.498 0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.303 13.533 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.338 12.209 3.310 1.00 0.00 H new ATOM 0 HE ARG A 363 1.053 11.306 2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.149 12.839 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.365 11.955 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.597 10.176 3.642 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.739 10.459 5.380 1.00 0.00 H new ATOM 599 N ASN A 364 0.841 17.427 1.221 1.00 0.00 N ATOM 600 CA ASN A 364 1.307 18.593 0.497 1.00 0.00 C ATOM 601 C ASN A 364 2.315 19.367 1.327 1.00 0.00 C ATOM 602 O ASN A 364 1.996 19.875 2.393 1.00 0.00 O ATOM 603 CB ASN A 364 0.124 19.492 0.102 1.00 0.00 C ATOM 604 CG ASN A 364 0.541 20.753 -0.631 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.622 20.819 -1.223 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.323 21.751 -0.616 1.00 0.00 N ATOM 0 H ASN A 364 -0.161 17.425 1.413 1.00 0.00 H new ATOM 0 HA ASN A 364 1.800 18.258 -0.415 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.559 18.924 -0.529 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.428 19.769 1.000 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.108 22.619 -1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.206 21.654 -0.114 1.00 0.00 H new ATOM 613 N GLN A 365 3.535 19.439 0.823 1.00 0.00 N ATOM 614 CA GLN A 365 4.627 20.149 1.494 1.00 0.00 C ATOM 615 C GLN A 365 4.369 21.650 1.552 1.00 0.00 C ATOM 616 O GLN A 365 5.048 22.382 2.264 1.00 0.00 O ATOM 617 CB GLN A 365 5.965 19.872 0.798 1.00 0.00 C ATOM 618 CG GLN A 365 5.864 19.775 -0.717 1.00 0.00 C ATOM 619 CD GLN A 365 5.747 18.334 -1.207 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.232 17.453 -0.363 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.140 18.018 -2.325 1.00 0.00 N flip ATOM 0 H GLN A 365 3.803 19.009 -0.062 1.00 0.00 H new ATOM 0 HA GLN A 365 4.676 19.775 2.517 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.668 20.664 1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.379 18.941 1.185 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.997 20.342 -1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.743 20.237 -1.166 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.531 18.726 -2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.076 17.048 -2.633 1.00 0.00 H new ATOM 630 N ASN A 366 3.391 22.098 0.798 1.00 0.00 N ATOM 631 CA ASN A 366 3.005 23.501 0.793 1.00 0.00 C ATOM 632 C ASN A 366 1.824 23.707 1.731 1.00 0.00 C ATOM 633 O ASN A 366 1.198 24.765 1.746 1.00 0.00 O ATOM 634 CB ASN A 366 2.619 23.942 -0.623 1.00 0.00 C ATOM 635 CG ASN A 366 3.711 23.695 -1.638 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.581 24.535 -1.857 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.666 22.543 -2.280 1.00 0.00 N ATOM 0 H ASN A 366 2.841 21.509 0.173 1.00 0.00 H new ATOM 0 HA ASN A 366 3.850 24.101 1.130 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.718 23.410 -0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.374 25.004 -0.612 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.369 22.325 -2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.928 21.871 -2.070 1.00 0.00 H new ATOM 644 N CYS A 367 1.534 22.684 2.522 1.00 0.00 N ATOM 645 CA CYS A 367 0.405 22.709 3.430 1.00 0.00 C ATOM 646 C CYS A 367 0.783 22.087 4.756 1.00 0.00 C ATOM 647 O CYS A 367 1.020 22.799 5.734 1.00 0.00 O ATOM 648 CB CYS A 367 -0.765 21.947 2.818 1.00 0.00 C ATOM 649 SG CYS A 367 -2.280 21.934 3.833 1.00 0.00 S ATOM 0 H CYS A 367 2.074 21.819 2.550 1.00 0.00 H new ATOM 0 HA CYS A 367 0.113 23.745 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.998 22.385 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.456 20.917 2.638 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.240 21.358 3.172 1.00 0.00 H new ATOM 654 N LYS A 368 0.860 20.750 4.773 1.00 0.00 N ATOM 655 CA LYS A 368 1.211 19.988 5.972 1.00 0.00 C ATOM 656 C LYS A 368 0.236 20.275 7.107 1.00 0.00 C ATOM 657 O LYS A 368 0.623 20.378 8.274 1.00 0.00 O ATOM 658 CB LYS A 368 2.641 20.307 6.386 1.00 0.00 C ATOM 659 CG LYS A 368 3.657 19.947 5.318 1.00 0.00 C ATOM 660 CD LYS A 368 4.928 20.765 5.445 1.00 0.00 C ATOM 661 CE LYS A 368 4.651 22.256 5.285 1.00 0.00 C ATOM 662 NZ LYS A 368 4.541 22.955 6.591 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.680 20.169 3.954 1.00 0.00 H new ATOM 0 HA LYS A 368 1.142 18.924 5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.720 21.370 6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.878 19.767 7.303 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.899 18.887 5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.220 20.107 4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.385 20.581 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.646 20.444 4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.450 22.710 4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.727 22.393 4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.681 23.540 6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 4.491 22.253 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 5.374 23.562 6.731 1.00 0.00 H new ATOM 676 N ALA A 369 -1.027 20.406 6.747 1.00 0.00 N ATOM 677 CA ALA A 369 -2.078 20.654 7.708 1.00 0.00 C ATOM 678 C ALA A 369 -2.448 19.384 8.451 1.00 0.00 C ATOM 679 O ALA A 369 -2.651 18.338 7.843 1.00 0.00 O ATOM 680 CB ALA A 369 -3.296 21.212 7.005 1.00 0.00 C ATOM 0 H ALA A 369 -1.350 20.343 5.781 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.713 21.380 8.434 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.084 21.397 7.735 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.034 22.147 6.510 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.649 20.495 6.264 1.00 0.00 H new ATOM 686 N GLU A 370 -2.523 19.476 9.755 1.00 0.00 N ATOM 687 CA GLU A 370 -2.908 18.344 10.571 1.00 0.00 C ATOM 688 C GLU A 370 -4.398 18.411 10.872 1.00 0.00 C ATOM 689 O GLU A 370 -4.888 19.408 11.412 1.00 0.00 O ATOM 690 CB GLU A 370 -2.094 18.321 11.863 1.00 0.00 C ATOM 691 CG GLU A 370 -0.598 18.146 11.643 1.00 0.00 C ATOM 692 CD GLU A 370 0.209 18.421 12.885 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.357 17.505 13.713 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 0.699 19.560 13.045 1.00 0.00 O ATOM 0 H GLU A 370 -2.322 20.327 10.280 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.703 17.423 10.026 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.266 19.250 12.406 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.456 17.510 12.495 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.401 17.129 11.305 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.271 18.815 10.847 1.00 0.00 H new ATOM 701 N PHE A 371 -5.116 17.372 10.505 1.00 0.00 N ATOM 702 CA PHE A 371 -6.555 17.322 10.708 1.00 0.00 C ATOM 703 C PHE A 371 -7.005 15.926 11.087 1.00 0.00 C ATOM 704 O PHE A 371 -6.199 14.994 11.185 1.00 0.00 O ATOM 705 CB PHE A 371 -7.313 17.791 9.445 1.00 0.00 C ATOM 706 CG PHE A 371 -6.822 17.191 8.155 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.799 17.790 7.442 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.393 16.033 7.653 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.351 17.248 6.257 1.00 0.00 C ATOM 710 CE2 PHE A 371 -6.949 15.488 6.466 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.925 16.095 5.769 1.00 0.00 C ATOM 0 H PHE A 371 -4.726 16.541 10.060 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.790 18.000 11.529 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.370 17.550 9.562 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.239 18.876 9.376 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.345 18.695 7.819 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.193 15.552 8.196 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.551 17.727 5.712 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.403 14.586 6.082 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.574 15.667 4.842 1.00 0.00 H new ATOM 721 N CYS A 372 -8.287 15.785 11.311 1.00 0.00 N ATOM 722 CA CYS A 372 -8.853 14.506 11.617 1.00 0.00 C ATOM 723 C CYS A 372 -9.335 13.871 10.344 1.00 0.00 C ATOM 724 O CYS A 372 -10.222 14.388 9.695 1.00 0.00 O ATOM 725 CB CYS A 372 -10.008 14.654 12.593 1.00 0.00 C ATOM 726 SG CYS A 372 -10.753 13.069 13.106 1.00 0.00 S ATOM 0 H CYS A 372 -8.960 16.551 11.286 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.093 13.877 12.081 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.656 15.182 13.479 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.779 15.275 12.137 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.726 13.296 13.938 1.00 0.00 H new ATOM 731 N TRP A 373 -8.736 12.766 9.978 1.00 0.00 N ATOM 732 CA TRP A 373 -9.116 12.060 8.763 1.00 0.00 C ATOM 733 C TRP A 373 -10.584 11.645 8.784 1.00 0.00 C ATOM 734 O TRP A 373 -11.270 11.727 7.762 1.00 0.00 O ATOM 735 CB TRP A 373 -8.229 10.824 8.577 1.00 0.00 C ATOM 736 CG TRP A 373 -8.819 9.771 7.680 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.709 8.804 8.040 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.559 9.576 6.289 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.019 8.019 6.966 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.325 8.466 5.874 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.757 10.224 5.352 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.308 7.998 4.567 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.743 9.755 4.053 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.513 8.654 3.672 1.00 0.00 C ATOM 0 H TRP A 373 -7.978 12.328 10.502 1.00 0.00 H new ATOM 0 HA TRP A 373 -8.975 12.743 7.926 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.269 11.138 8.167 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.030 10.383 9.554 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.112 8.676 9.034 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.663 7.228 6.976 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.158 11.077 5.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.902 7.146 4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.125 10.249 3.318 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.479 8.314 2.647 1.00 0.00 H new ATOM 755 N VAL A 374 -11.048 11.199 9.940 1.00 0.00 N ATOM 756 CA VAL A 374 -12.400 10.672 10.090 1.00 0.00 C ATOM 757 C VAL A 374 -13.454 11.656 9.594 1.00 0.00 C ATOM 758 O VAL A 374 -14.121 11.411 8.585 1.00 0.00 O ATOM 759 CB VAL A 374 -12.695 10.296 11.561 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.080 9.684 11.696 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.635 9.339 12.088 1.00 0.00 C ATOM 0 H VAL A 374 -10.501 11.191 10.801 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.453 9.774 9.475 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.667 11.208 12.158 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.264 9.428 12.739 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.829 10.401 11.361 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.141 8.783 11.085 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.857 9.084 13.124 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.632 8.432 11.484 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.656 9.815 12.033 1.00 0.00 H new ATOM 771 N CYS A 375 -13.577 12.774 10.275 1.00 0.00 N ATOM 772 CA CYS A 375 -14.573 13.769 9.933 1.00 0.00 C ATOM 773 C CYS A 375 -14.007 14.829 8.996 1.00 0.00 C ATOM 774 O CYS A 375 -14.734 15.721 8.553 1.00 0.00 O ATOM 775 CB CYS A 375 -15.104 14.422 11.208 1.00 0.00 C ATOM 776 SG CYS A 375 -13.800 15.012 12.337 1.00 0.00 S ATOM 0 H CYS A 375 -12.995 13.019 11.076 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.388 13.269 9.411 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.742 15.263 10.935 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.731 13.705 11.737 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.955 14.051 12.564 1.00 0.00 H new ATOM 781 N LEU A 376 -12.709 14.726 8.697 1.00 0.00 N ATOM 782 CA LEU A 376 -12.011 15.724 7.865 1.00 0.00 C ATOM 783 C LEU A 376 -12.123 17.108 8.484 1.00 0.00 C ATOM 784 O LEU A 376 -12.101 18.124 7.783 1.00 0.00 O ATOM 785 CB LEU A 376 -12.541 15.728 6.422 1.00 0.00 C ATOM 786 CG LEU A 376 -12.076 14.576 5.531 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.705 14.693 4.153 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.556 14.561 5.423 1.00 0.00 C ATOM 0 H LEU A 376 -12.115 13.961 9.017 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.958 15.445 7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.630 15.717 6.457 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.247 16.666 5.951 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.396 13.637 5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.367 13.867 3.527 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.791 14.658 4.244 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.410 15.638 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.245 13.734 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.213 15.501 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.122 14.437 6.415 1.00 0.00 H new