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= -0.793 USER MOD Set 1.2: A 375 CYS SG : rot -51:sc= 0.579 USER MOD Set 2.1: A 344 CYS SG : rot 66:sc= -0.173! USER MOD Set 2.2: A 347 CYS SG : rot -42:sc= 1.16 USER MOD Set 2.3: A 362 CYS SG : rot 156:sc= -3.37! USER MOD Set 2.4: A 364 ASN : amide:sc= 1.6 K(o=-0.31,f=-7.5!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.461 K(o=-0.31,f=-1.3) USER MOD Set 2.6: A 367 CYS SG : rot 175:sc= 0.0224 USER MOD Single : A 341 THR OG1 : rot -10:sc= 0.85 USER MOD Single : A 342 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.13) USER MOD Single : A 346 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0377) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 353 LYS NZ :NH3+ -162:sc= -0.0803 (180deg=-0.461) USER MOD Single : A 360 MET CE :methyl -127:sc= -1.8 (180deg=-5.4!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.638 F(o=-3.6!,f=-0.64) USER MOD Single : A 368 LYS NZ :NH3+ 137:sc= -1.46! (180deg=-4.54!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.562 6.549 -0.758 1.00 0.00 N ATOM 255 CA THR A 341 -8.745 7.647 -0.290 1.00 0.00 C ATOM 256 C THR A 341 -9.549 8.936 -0.233 1.00 0.00 C ATOM 257 O THR A 341 -10.690 8.981 -0.679 1.00 0.00 O ATOM 258 CB THR A 341 -7.535 7.858 -1.222 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.574 6.917 -2.306 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.245 7.694 -0.460 1.00 0.00 C ATOM 0 HA THR A 341 -8.398 7.393 0.712 1.00 0.00 H new ATOM 0 HB THR A 341 -7.584 8.871 -1.621 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.271 6.250 -2.135 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.402 7.846 -1.134 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.203 8.427 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.196 6.690 -0.039 1.00 0.00 H new ATOM 268 N LYS A 342 -8.954 9.972 0.337 1.00 0.00 N ATOM 269 CA LYS A 342 -9.578 11.281 0.395 1.00 0.00 C ATOM 270 C LYS A 342 -8.514 12.349 0.245 1.00 0.00 C ATOM 271 O LYS A 342 -7.325 12.034 0.105 1.00 0.00 O ATOM 272 CB LYS A 342 -10.386 11.493 1.701 1.00 0.00 C ATOM 273 CG LYS A 342 -11.556 10.527 1.872 1.00 0.00 C ATOM 274 CD LYS A 342 -12.614 11.041 2.849 1.00 0.00 C ATOM 275 CE LYS A 342 -12.060 11.256 4.251 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.148 11.464 5.241 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.031 9.928 0.769 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.291 11.351 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.714 11.388 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.766 12.514 1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.020 10.351 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.179 9.567 2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.023 11.980 2.476 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.439 10.330 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.461 10.393 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.396 12.120 4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.739 11.557 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.672 12.330 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.796 10.651 5.221 1.00 0.00 H new ATOM 290 N GLU A 343 -8.921 13.593 0.268 1.00 0.00 N ATOM 291 CA GLU A 343 -7.993 14.695 0.104 1.00 0.00 C ATOM 292 C GLU A 343 -8.021 15.614 1.307 1.00 0.00 C ATOM 293 O GLU A 343 -8.863 15.468 2.199 1.00 0.00 O ATOM 294 CB GLU A 343 -8.338 15.497 -1.146 1.00 0.00 C ATOM 295 CG GLU A 343 -8.331 14.693 -2.430 1.00 0.00 C ATOM 296 CD GLU A 343 -8.791 15.513 -3.610 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.983 15.874 -3.661 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -7.961 15.816 -4.487 1.00 0.00 O ATOM 0 H GLU A 343 -9.893 13.874 0.399 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.993 14.273 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.325 15.942 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.628 16.319 -1.243 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.325 14.319 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.979 13.824 -2.317 1.00 0.00 H new ATOM 305 N CYS A 344 -7.089 16.553 1.329 1.00 0.00 N ATOM 306 CA CYS A 344 -7.021 17.553 2.370 1.00 0.00 C ATOM 307 C CYS A 344 -8.188 18.518 2.223 1.00 0.00 C ATOM 308 O CYS A 344 -8.448 19.016 1.142 1.00 0.00 O ATOM 309 CB CYS A 344 -5.688 18.309 2.278 1.00 0.00 C ATOM 310 SG CYS A 344 -5.476 19.659 3.491 1.00 0.00 S ATOM 0 H CYS A 344 -6.359 16.639 0.622 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.081 17.070 3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.874 17.595 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.593 18.725 1.275 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.427 19.161 4.691 1.00 0.00 H new ATOM 315 N PRO A 345 -8.899 18.797 3.303 1.00 0.00 N ATOM 316 CA PRO A 345 -10.037 19.706 3.273 1.00 0.00 C ATOM 317 C PRO A 345 -9.596 21.166 3.230 1.00 0.00 C ATOM 318 O PRO A 345 -10.427 22.080 3.204 1.00 0.00 O ATOM 319 CB PRO A 345 -10.757 19.405 4.582 1.00 0.00 C ATOM 320 CG PRO A 345 -9.682 18.937 5.502 1.00 0.00 C ATOM 321 CD PRO A 345 -8.659 18.247 4.641 1.00 0.00 C ATOM 0 HA PRO A 345 -10.658 19.565 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.256 20.292 4.973 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.523 18.642 4.447 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.237 19.775 6.038 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.082 18.255 6.252 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.645 18.453 4.982 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.787 17.165 4.657 1.00 0.00 H new ATOM 329 N LYS A 346 -8.293 21.372 3.215 1.00 0.00 N ATOM 330 CA LYS A 346 -7.728 22.693 3.201 1.00 0.00 C ATOM 331 C LYS A 346 -7.156 23.040 1.823 1.00 0.00 C ATOM 332 O LYS A 346 -7.544 24.045 1.221 1.00 0.00 O ATOM 333 CB LYS A 346 -6.670 22.805 4.306 1.00 0.00 C ATOM 334 CG LYS A 346 -5.633 23.893 4.093 1.00 0.00 C ATOM 335 CD LYS A 346 -4.959 24.300 5.401 1.00 0.00 C ATOM 336 CE LYS A 346 -5.940 24.933 6.388 1.00 0.00 C ATOM 337 NZ LYS A 346 -6.426 26.254 5.924 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.602 20.622 3.212 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.515 23.421 3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -7.175 22.986 5.255 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -6.157 21.847 4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.878 23.542 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -6.108 24.765 3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.501 23.423 5.859 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.155 25.005 5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -6.789 24.265 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -5.455 25.046 7.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -7.007 26.691 6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -5.614 26.868 5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.999 26.131 5.065 1.00 0.00 H new ATOM 351 N CYS A 347 -6.259 22.208 1.320 1.00 0.00 N ATOM 352 CA CYS A 347 -5.638 22.462 0.020 1.00 0.00 C ATOM 353 C CYS A 347 -6.100 21.462 -1.038 1.00 0.00 C ATOM 354 O CYS A 347 -5.830 21.634 -2.238 1.00 0.00 O ATOM 355 CB CYS A 347 -4.118 22.440 0.149 1.00 0.00 C ATOM 356 SG CYS A 347 -3.445 20.886 0.789 1.00 0.00 S ATOM 0 H CYS A 347 -5.943 21.356 1.784 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.954 23.452 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.679 22.636 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.809 23.253 0.806 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.191 20.459 1.765 1.00 0.00 H new ATOM 361 N HIS A 348 -6.796 20.433 -0.588 1.00 0.00 N ATOM 362 CA HIS A 348 -7.315 19.378 -1.452 1.00 0.00 C ATOM 363 C HIS A 348 -6.217 18.635 -2.177 1.00 0.00 C ATOM 364 O HIS A 348 -6.185 18.571 -3.410 1.00 0.00 O ATOM 365 CB HIS A 348 -8.377 19.900 -2.423 1.00 0.00 C ATOM 366 CG HIS A 348 -9.668 20.245 -1.751 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.715 19.354 -1.710 1.00 0.00 N ATOM 368 CD2 HIS A 348 -10.019 21.374 -1.096 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.675 19.961 -1.034 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.298 21.185 -0.643 1.00 0.00 N ATOM 0 H HIS A 348 -7.021 20.301 0.398 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.804 18.658 -0.795 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.992 20.783 -2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.563 19.146 -3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.409 22.255 -0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.641 19.525 -0.824 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.857 21.850 -0.109 1.00 0.00 H new ATOM 378 N VAL A 349 -5.308 18.089 -1.405 1.00 0.00 N ATOM 379 CA VAL A 349 -4.245 17.272 -1.932 1.00 0.00 C ATOM 380 C VAL A 349 -4.553 15.817 -1.603 1.00 0.00 C ATOM 381 O VAL A 349 -5.081 15.530 -0.532 1.00 0.00 O ATOM 382 CB VAL A 349 -2.859 17.674 -1.349 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.845 17.547 0.155 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.740 16.849 -1.969 1.00 0.00 C ATOM 0 H VAL A 349 -5.286 18.200 -0.391 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.189 17.418 -3.011 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.686 18.720 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.865 17.834 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.606 18.200 0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.055 16.515 0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.784 17.153 -1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.910 15.792 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.723 17.010 -3.047 1.00 0.00 H new ATOM 394 N THR A 350 -4.269 14.915 -2.521 1.00 0.00 N ATOM 395 CA THR A 350 -4.531 13.510 -2.296 1.00 0.00 C ATOM 396 C THR A 350 -3.690 12.990 -1.135 1.00 0.00 C ATOM 397 O THR A 350 -2.461 13.017 -1.185 1.00 0.00 O ATOM 398 CB THR A 350 -4.227 12.689 -3.551 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.667 13.412 -4.712 1.00 0.00 O ATOM 400 CG2 THR A 350 -4.938 11.347 -3.497 1.00 0.00 C ATOM 0 H THR A 350 -3.857 15.131 -3.429 1.00 0.00 H new ATOM 0 HA THR A 350 -5.588 13.404 -2.053 1.00 0.00 H new ATOM 0 HB THR A 350 -3.152 12.516 -3.604 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.472 12.888 -5.517 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.710 10.778 -4.398 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.601 10.792 -2.622 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.014 11.508 -3.432 1.00 0.00 H new ATOM 408 N ILE A 351 -4.356 12.541 -0.090 1.00 0.00 N ATOM 409 CA ILE A 351 -3.683 12.024 1.075 1.00 0.00 C ATOM 410 C ILE A 351 -4.017 10.556 1.219 1.00 0.00 C ATOM 411 O ILE A 351 -4.585 9.969 0.313 1.00 0.00 O ATOM 412 CB ILE A 351 -4.121 12.769 2.363 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.574 12.442 2.689 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.939 14.276 2.209 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.148 13.242 3.826 1.00 0.00 C ATOM 0 H ILE A 351 -5.374 12.526 -0.028 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.611 12.170 0.945 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.489 12.433 3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.181 12.610 1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.650 11.382 2.931 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.253 14.776 3.125 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.889 14.498 2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.544 14.632 1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.184 12.947 3.992 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.569 13.056 4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.107 14.303 3.581 1.00 0.00 H new ATOM 427 N GLU A 352 -3.682 9.976 2.349 1.00 0.00 N ATOM 428 CA GLU A 352 -3.988 8.583 2.601 1.00 0.00 C ATOM 429 C GLU A 352 -3.942 8.301 4.088 1.00 0.00 C ATOM 430 O GLU A 352 -2.954 8.606 4.758 1.00 0.00 O ATOM 431 CB GLU A 352 -3.048 7.658 1.836 1.00 0.00 C ATOM 432 CG GLU A 352 -3.483 6.203 1.873 1.00 0.00 C ATOM 433 CD GLU A 352 -2.714 5.332 0.910 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.473 5.307 0.981 1.00 0.00 O ATOM 435 OE2 GLU A 352 -3.357 4.643 0.088 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.196 10.448 3.112 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.997 8.384 2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.989 7.987 0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -2.045 7.742 2.255 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.355 5.817 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.546 6.141 1.640 1.00 0.00 H new ATOM 442 N LYS A 353 -5.022 7.737 4.597 1.00 0.00 N ATOM 443 CA LYS A 353 -5.164 7.464 6.019 1.00 0.00 C ATOM 444 C LYS A 353 -4.127 6.466 6.517 1.00 0.00 C ATOM 445 O LYS A 353 -3.797 5.496 5.833 1.00 0.00 O ATOM 446 CB LYS A 353 -6.576 6.967 6.321 1.00 0.00 C ATOM 447 CG LYS A 353 -6.851 6.696 7.794 1.00 0.00 C ATOM 448 CD LYS A 353 -6.833 7.968 8.624 1.00 0.00 C ATOM 449 CE LYS A 353 -7.216 7.692 10.070 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.522 6.989 10.195 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.827 7.454 4.038 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.992 8.399 6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.292 7.706 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.753 6.051 5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.821 6.210 7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.104 6.002 8.180 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.839 8.414 8.588 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.524 8.694 8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.438 7.090 10.539 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.262 8.635 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.881 7.093 11.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -9.204 7.402 9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.395 5.980 9.979 1.00 0.00 H new ATOM 532 N MET A 360 -4.574 12.446 11.306 1.00 0.00 N ATOM 533 CA MET A 360 -4.239 12.635 9.913 1.00 0.00 C ATOM 534 C MET A 360 -3.680 14.030 9.667 1.00 0.00 C ATOM 535 O MET A 360 -4.263 15.031 10.076 1.00 0.00 O ATOM 536 CB MET A 360 -5.467 12.365 9.022 1.00 0.00 C ATOM 537 CG MET A 360 -5.408 13.030 7.650 1.00 0.00 C ATOM 538 SD MET A 360 -4.020 12.469 6.647 1.00 0.00 S ATOM 539 CE MET A 360 -4.553 10.824 6.240 1.00 0.00 C ATOM 0 HA MET A 360 -3.461 11.918 9.650 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.573 11.289 8.886 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.361 12.710 9.542 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.337 12.830 7.117 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.341 14.110 7.780 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.772 10.112 6.507 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.462 10.589 6.793 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.752 10.760 5.170 1.00 0.00 H new ATOM 549 N VAL A 361 -2.544 14.080 9.014 1.00 0.00 N ATOM 550 CA VAL A 361 -1.920 15.332 8.668 1.00 0.00 C ATOM 551 C VAL A 361 -1.614 15.371 7.176 1.00 0.00 C ATOM 552 O VAL A 361 -1.208 14.359 6.582 1.00 0.00 O ATOM 553 CB VAL A 361 -0.638 15.597 9.514 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.320 14.429 9.454 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.056 16.880 9.082 1.00 0.00 C ATOM 0 H VAL A 361 -2.028 13.255 8.708 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.622 16.133 8.902 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.958 15.716 10.549 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.202 14.650 10.056 1.00 0.00 H new ATOM 0 HG12 VAL A 361 -0.170 13.536 9.843 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.620 14.257 8.420 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.946 17.035 9.692 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.343 16.803 8.033 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.624 17.722 9.211 1.00 0.00 H new ATOM 565 N CYS A 362 -1.850 16.533 6.578 1.00 0.00 N ATOM 566 CA CYS A 362 -1.655 16.756 5.154 1.00 0.00 C ATOM 567 C CYS A 362 -0.251 16.356 4.701 1.00 0.00 C ATOM 568 O CYS A 362 0.706 16.397 5.477 1.00 0.00 O ATOM 569 CB CYS A 362 -1.905 18.224 4.840 1.00 0.00 C ATOM 570 SG CYS A 362 -1.861 18.635 3.079 1.00 0.00 S ATOM 0 H CYS A 362 -2.187 17.356 7.077 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.362 16.129 4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.878 18.507 5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.158 18.825 5.359 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.549 19.718 2.869 1.00 0.00 H new ATOM 575 N ARG A 363 -0.142 15.989 3.437 1.00 0.00 N ATOM 576 CA ARG A 363 1.127 15.556 2.870 1.00 0.00 C ATOM 577 C ARG A 363 1.751 16.696 2.101 1.00 0.00 C ATOM 578 O ARG A 363 2.950 16.691 1.811 1.00 0.00 O ATOM 579 CB ARG A 363 0.929 14.376 1.916 1.00 0.00 C ATOM 580 CG ARG A 363 -0.307 13.527 2.199 1.00 0.00 C ATOM 581 CD ARG A 363 -0.329 12.974 3.623 1.00 0.00 C ATOM 582 NE ARG A 363 0.757 12.045 3.881 1.00 0.00 N ATOM 583 CZ ARG A 363 1.092 11.602 5.092 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.477 12.077 6.173 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.057 10.701 5.225 1.00 0.00 N ATOM 0 H ARG A 363 -0.921 15.982 2.778 1.00 0.00 H new ATOM 0 HA ARG A 363 1.775 15.246 3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.865 14.757 0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.811 13.737 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.201 14.128 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.344 12.699 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.270 13.801 4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.280 12.472 3.799 1.00 0.00 H new ATOM 0 HE ARG A 363 1.298 11.710 3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.253 12.782 6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.736 11.735 7.099 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.542 10.348 4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.314 10.362 6.152 1.00 0.00 H new ATOM 599 N ASN A 364 0.921 17.661 1.745 1.00 0.00 N ATOM 600 CA ASN A 364 1.367 18.821 1.009 1.00 0.00 C ATOM 601 C ASN A 364 2.320 19.643 1.855 1.00 0.00 C ATOM 602 O ASN A 364 1.956 20.143 2.912 1.00 0.00 O ATOM 603 CB ASN A 364 0.161 19.660 0.559 1.00 0.00 C ATOM 604 CG ASN A 364 0.538 20.960 -0.128 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.658 21.128 -0.617 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.406 21.873 -0.198 1.00 0.00 N ATOM 0 H ASN A 364 -0.076 17.659 1.959 1.00 0.00 H new ATOM 0 HA ASN A 364 1.902 18.493 0.118 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.450 19.065 -0.120 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.457 19.886 1.428 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.225 22.759 -0.670 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.319 21.695 0.219 1.00 0.00 H new ATOM 613 N GLN A 365 3.547 19.765 1.376 1.00 0.00 N ATOM 614 CA GLN A 365 4.599 20.515 2.074 1.00 0.00 C ATOM 615 C GLN A 365 4.278 22.004 2.159 1.00 0.00 C ATOM 616 O GLN A 365 4.947 22.755 2.862 1.00 0.00 O ATOM 617 CB GLN A 365 5.958 20.310 1.395 1.00 0.00 C ATOM 618 CG GLN A 365 5.892 20.235 -0.122 1.00 0.00 C ATOM 619 CD GLN A 365 5.826 18.802 -0.642 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.329 17.886 0.178 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.253 18.518 -1.759 1.00 0.00 N flip ATOM 0 H GLN A 365 3.850 19.351 0.494 1.00 0.00 H new ATOM 0 HA GLN A 365 4.646 20.124 3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.620 21.128 1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.406 19.391 1.774 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.017 20.783 -0.470 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.767 20.730 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.628 19.250 -2.363 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.232 17.551 -2.082 1.00 0.00 H new ATOM 630 N ASN A 366 3.268 22.419 1.438 1.00 0.00 N ATOM 631 CA ASN A 366 2.822 23.800 1.462 1.00 0.00 C ATOM 632 C ASN A 366 1.569 23.916 2.322 1.00 0.00 C ATOM 633 O ASN A 366 0.850 24.916 2.277 1.00 0.00 O ATOM 634 CB ASN A 366 2.531 24.291 0.041 1.00 0.00 C ATOM 635 CG ASN A 366 3.715 24.129 -0.892 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.591 24.990 -0.959 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.742 23.032 -1.629 1.00 0.00 N ATOM 0 H ASN A 366 2.729 21.815 0.817 1.00 0.00 H new ATOM 0 HA ASN A 366 3.611 24.421 1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.680 23.741 -0.361 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.244 25.342 0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.509 22.876 -2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.996 22.342 -1.544 1.00 0.00 H new ATOM 644 N CYS A 367 1.319 22.878 3.109 1.00 0.00 N ATOM 645 CA CYS A 367 0.150 22.824 3.965 1.00 0.00 C ATOM 646 C CYS A 367 0.501 22.156 5.292 1.00 0.00 C ATOM 647 O CYS A 367 0.742 22.839 6.296 1.00 0.00 O ATOM 648 CB CYS A 367 -0.964 22.051 3.260 1.00 0.00 C ATOM 649 SG CYS A 367 -2.571 22.067 4.117 1.00 0.00 S ATOM 0 H CYS A 367 1.920 22.056 3.169 1.00 0.00 H new ATOM 0 HA CYS A 367 -0.194 23.838 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.098 22.466 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.645 21.016 3.136 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.462 21.472 3.380 1.00 0.00 H new ATOM 654 N LYS A 368 0.560 20.817 5.277 1.00 0.00 N ATOM 655 CA LYS A 368 0.883 20.016 6.465 1.00 0.00 C ATOM 656 C LYS A 368 -0.122 20.255 7.588 1.00 0.00 C ATOM 657 O LYS A 368 0.201 20.116 8.769 1.00 0.00 O ATOM 658 CB LYS A 368 2.295 20.337 6.941 1.00 0.00 C ATOM 659 CG LYS A 368 3.348 20.132 5.869 1.00 0.00 C ATOM 660 CD LYS A 368 4.536 21.062 6.049 1.00 0.00 C ATOM 661 CE LYS A 368 4.158 22.530 5.821 1.00 0.00 C ATOM 662 NZ LYS A 368 3.541 23.168 7.016 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.385 20.259 4.441 1.00 0.00 H new ATOM 0 HA LYS A 368 0.828 18.963 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.330 21.372 7.282 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.533 19.710 7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.691 19.098 5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 368 2.903 20.299 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.939 20.944 7.055 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.326 20.779 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.050 23.089 5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.463 22.594 4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.937 24.121 7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.512 23.236 6.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.742 22.593 7.859 1.00 0.00 H new ATOM 676 N ALA A 369 -1.338 20.611 7.214 1.00 0.00 N ATOM 677 CA ALA A 369 -2.394 20.855 8.178 1.00 0.00 C ATOM 678 C ALA A 369 -2.874 19.545 8.791 1.00 0.00 C ATOM 679 O ALA A 369 -3.062 18.557 8.089 1.00 0.00 O ATOM 680 CB ALA A 369 -3.553 21.589 7.513 1.00 0.00 C ATOM 0 H ALA A 369 -1.619 20.738 6.242 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.997 21.480 8.977 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.340 21.767 8.246 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.202 22.543 7.119 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.947 20.983 6.697 1.00 0.00 H new ATOM 686 N GLU A 370 -3.044 19.533 10.100 1.00 0.00 N ATOM 687 CA GLU A 370 -3.525 18.350 10.791 1.00 0.00 C ATOM 688 C GLU A 370 -5.030 18.422 10.938 1.00 0.00 C ATOM 689 O GLU A 370 -5.565 19.407 11.466 1.00 0.00 O ATOM 690 CB GLU A 370 -2.869 18.228 12.159 1.00 0.00 C ATOM 691 CG GLU A 370 -1.356 18.132 12.104 1.00 0.00 C ATOM 692 CD GLU A 370 -0.722 18.383 13.441 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.744 19.537 13.910 1.00 0.00 O ATOM 694 OE2 GLU A 370 -0.197 17.429 14.035 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.856 20.330 10.708 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.264 17.469 10.205 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -3.148 19.091 12.764 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.262 17.345 12.663 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -1.069 17.142 11.748 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.974 18.853 11.382 1.00 0.00 H new ATOM 701 N PHE A 371 -5.712 17.396 10.486 1.00 0.00 N ATOM 702 CA PHE A 371 -7.157 17.391 10.506 1.00 0.00 C ATOM 703 C PHE A 371 -7.720 16.005 10.788 1.00 0.00 C ATOM 704 O PHE A 371 -7.061 14.987 10.557 1.00 0.00 O ATOM 705 CB PHE A 371 -7.713 17.937 9.179 1.00 0.00 C ATOM 706 CG PHE A 371 -7.127 17.294 7.957 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.692 16.151 7.419 1.00 0.00 C ATOM 708 CD2 PHE A 371 -6.015 17.837 7.344 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.153 15.565 6.294 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.470 17.256 6.223 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.037 16.120 5.697 1.00 0.00 C ATOM 0 H PHE A 371 -5.289 16.552 10.099 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.474 18.042 11.321 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.794 17.798 9.166 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.529 19.010 9.135 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.563 15.714 7.885 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.567 18.731 7.751 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.602 14.674 5.880 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.598 17.691 5.757 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.611 15.661 4.817 1.00 0.00 H new ATOM 721 N CYS A 372 -8.936 15.983 11.293 1.00 0.00 N ATOM 722 CA CYS A 372 -9.640 14.758 11.571 1.00 0.00 C ATOM 723 C CYS A 372 -10.074 14.140 10.269 1.00 0.00 C ATOM 724 O CYS A 372 -10.993 14.622 9.640 1.00 0.00 O ATOM 725 CB CYS A 372 -10.867 15.049 12.442 1.00 0.00 C ATOM 726 SG CYS A 372 -11.878 13.583 12.870 1.00 0.00 S ATOM 0 H CYS A 372 -9.464 16.825 11.522 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.985 14.070 12.106 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.534 15.524 13.365 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.500 15.769 11.923 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.884 13.950 13.608 1.00 0.00 H new ATOM 731 N TRP A 373 -9.389 13.098 9.856 1.00 0.00 N ATOM 732 CA TRP A 373 -9.707 12.402 8.614 1.00 0.00 C ATOM 733 C TRP A 373 -11.181 12.003 8.552 1.00 0.00 C ATOM 734 O TRP A 373 -11.794 12.048 7.486 1.00 0.00 O ATOM 735 CB TRP A 373 -8.814 11.163 8.470 1.00 0.00 C ATOM 736 CG TRP A 373 -9.339 10.115 7.527 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.285 9.179 7.807 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.942 9.886 6.173 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.496 8.380 6.720 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.687 8.790 5.703 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.033 10.497 5.314 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.548 8.290 4.412 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.897 10.001 4.031 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.648 8.908 3.594 1.00 0.00 C ATOM 0 H TRP A 373 -8.597 12.704 10.364 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.517 13.085 7.786 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.829 11.480 8.127 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.680 10.713 9.453 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.796 9.082 8.753 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.153 7.601 6.676 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.446 11.342 5.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.130 7.446 4.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.197 10.468 3.354 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.513 8.544 2.586 1.00 0.00 H new ATOM 755 N VAL A 374 -11.734 11.624 9.698 1.00 0.00 N ATOM 756 CA VAL A 374 -13.110 11.148 9.783 1.00 0.00 C ATOM 757 C VAL A 374 -14.092 12.138 9.164 1.00 0.00 C ATOM 758 O VAL A 374 -14.750 11.834 8.167 1.00 0.00 O ATOM 759 CB VAL A 374 -13.520 10.876 11.247 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.955 10.375 11.320 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.569 9.879 11.894 1.00 0.00 C ATOM 0 H VAL A 374 -11.243 11.638 10.592 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.150 10.216 9.219 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.459 11.814 11.798 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.223 10.190 12.360 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.624 11.126 10.901 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -15.047 9.450 10.751 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.875 9.701 12.925 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.594 8.940 11.341 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.556 10.281 11.880 1.00 0.00 H new ATOM 771 N CYS A 375 -14.172 13.321 9.737 1.00 0.00 N ATOM 772 CA CYS A 375 -15.107 14.325 9.266 1.00 0.00 C ATOM 773 C CYS A 375 -14.419 15.359 8.390 1.00 0.00 C ATOM 774 O CYS A 375 -15.064 16.274 7.872 1.00 0.00 O ATOM 775 CB CYS A 375 -15.779 15.006 10.456 1.00 0.00 C ATOM 776 SG CYS A 375 -14.619 15.755 11.655 1.00 0.00 S ATOM 0 H CYS A 375 -13.601 13.612 10.530 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.863 13.826 8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.448 15.782 10.084 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.397 14.274 10.976 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.718 14.880 11.991 1.00 0.00 H new ATOM 781 N LEU A 376 -13.110 15.204 8.228 1.00 0.00 N ATOM 782 CA LEU A 376 -12.290 16.148 7.462 1.00 0.00 C ATOM 783 C LEU A 376 -12.346 17.550 8.078 1.00 0.00 C ATOM 784 O LEU A 376 -12.330 18.559 7.371 1.00 0.00 O ATOM 785 CB LEU A 376 -12.689 16.164 5.976 1.00 0.00 C ATOM 786 CG LEU A 376 -12.249 14.949 5.153 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.701 15.093 3.709 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.737 14.770 5.223 1.00 0.00 C ATOM 0 H LEU A 376 -12.584 14.424 8.621 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.256 15.807 7.512 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.774 16.249 5.912 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.271 17.060 5.517 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.719 14.061 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.380 14.221 3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.788 15.170 3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.260 15.991 3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.446 13.902 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.247 15.659 4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.436 14.621 6.260 1.00 0.00 H new