USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 158 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: B 26 CYS SG : rot -156:sc= 0.495 USER MOD Set 1.2: B 29 CYS SG : rot -170:sc= 0.552 USER MOD Set 1.3: B 34 HIS :FLIP no HD1:sc= -1.28 F(o=-0.16,f=0.8) USER MOD Set 1.4: B 39 CYS SG : rot -147:sc= -0.0412 USER MOD Set 1.5: B 41 LYS NZ :NH3+ 142:sc= 1.08 (180deg=0) USER MOD Single : B 25 GLN :FLIP amide:sc= -0.282 F(o=-1.1,f=-0.28) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 158:sc= 1.34 (180deg=0.659) USER MOD Single : B 32 LYS NZ :NH3+ -165:sc= -0.126 (180deg=-0.539) USER MOD Single : B 37 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0197) USER MOD Single : B 42 LYS NZ :NH3+ -140:sc= 0.545 (180deg=-0.0468) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.814 2.339 0.797 1.00 0.00 N ATOM 312 CA ARG B 23 8.316 3.290 1.777 1.00 0.00 C ATOM 313 C ARG B 23 7.953 4.567 1.027 1.00 0.00 C ATOM 314 O ARG B 23 8.647 5.580 1.098 1.00 0.00 O ATOM 315 CB ARG B 23 9.422 3.468 2.814 1.00 0.00 C ATOM 316 CG ARG B 23 9.034 4.385 3.978 1.00 0.00 C ATOM 317 CD ARG B 23 9.439 3.706 5.292 1.00 0.00 C ATOM 318 NE ARG B 23 9.807 4.665 6.343 1.00 0.00 N ATOM 319 CZ ARG B 23 10.171 4.317 7.590 1.00 0.00 C ATOM 320 NH1 ARG B 23 10.276 3.026 7.937 1.00 0.00 N ATOM 321 NH2 ARG B 23 10.415 5.265 8.504 1.00 0.00 N ATOM 0 HA ARG B 23 7.419 2.965 2.304 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.697 2.490 3.210 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.306 3.874 2.323 1.00 0.00 H new ATOM 0 HG2 ARG B 23 9.532 5.350 3.882 1.00 0.00 H new ATOM 0 HG3 ARG B 23 7.961 4.577 3.967 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.614 3.088 5.645 1.00 0.00 H new ATOM 0 HD3 ARG B 23 10.280 3.039 5.106 1.00 0.00 H new ATOM 0 HE ARG B 23 9.785 5.658 6.112 1.00 0.00 H new ATOM 0 HH11 ARG B 23 10.079 2.296 7.252 1.00 0.00 H new ATOM 0 HH12 ARG B 23 10.553 2.774 8.886 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.325 6.250 8.254 1.00 0.00 H new ATOM 0 HH22 ARG B 23 10.691 5.002 9.450 1.00 0.00 H new ATOM 335 N ASP B 24 6.850 4.447 0.282 1.00 0.00 N ATOM 336 CA ASP B 24 6.354 5.360 -0.725 1.00 0.00 C ATOM 337 C ASP B 24 5.047 4.794 -1.305 1.00 0.00 C ATOM 338 O ASP B 24 4.021 5.474 -1.315 1.00 0.00 O ATOM 339 CB ASP B 24 7.430 5.376 -1.807 1.00 0.00 C ATOM 340 CG ASP B 24 7.032 6.144 -3.061 1.00 0.00 C ATOM 341 OD1 ASP B 24 6.428 5.514 -3.955 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.361 7.350 -3.114 1.00 0.00 O ATOM 0 H ASP B 24 6.238 3.638 0.385 1.00 0.00 H new ATOM 0 HA ASP B 24 6.154 6.357 -0.332 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.338 5.816 -1.396 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.670 4.349 -2.082 1.00 0.00 H new ATOM 347 N GLN B 25 5.112 3.548 -1.808 1.00 0.00 N ATOM 348 CA GLN B 25 4.077 2.884 -2.597 1.00 0.00 C ATOM 349 C GLN B 25 3.295 1.851 -1.784 1.00 0.00 C ATOM 350 O GLN B 25 3.704 1.457 -0.691 1.00 0.00 O ATOM 351 CB GLN B 25 4.712 2.197 -3.819 1.00 0.00 C ATOM 352 CG GLN B 25 5.668 1.064 -3.412 1.00 0.00 C ATOM 353 CD GLN B 25 6.152 0.231 -4.596 1.00 0.00 C ATOM 354 OE1 GLN B 25 5.246 -0.525 -5.223 1.00 0.00 O flip ATOM 355 NE2 GLN B 25 7.338 0.238 -4.916 1.00 0.00 N flip ATOM 0 H GLN B 25 5.929 2.955 -1.664 1.00 0.00 H new ATOM 0 HA GLN B 25 3.374 3.653 -2.917 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.926 1.795 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.256 2.936 -4.408 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.530 1.491 -2.900 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.165 0.411 -2.699 1.00 0.00 H new ATOM 0 HE21 GLN B 25 7.999 0.830 -4.412 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.662 -0.348 -5.686 1.00 0.00 H new ATOM 364 N CYS B 26 2.188 1.380 -2.370 1.00 0.00 N ATOM 365 CA CYS B 26 1.350 0.330 -1.817 1.00 0.00 C ATOM 366 C CYS B 26 2.107 -0.991 -1.703 1.00 0.00 C ATOM 367 O CYS B 26 3.021 -1.269 -2.478 1.00 0.00 O ATOM 368 CB CYS B 26 0.087 0.183 -2.666 1.00 0.00 C ATOM 369 SG CYS B 26 -1.111 -0.994 -1.995 1.00 0.00 S ATOM 0 H CYS B 26 1.849 1.733 -3.265 1.00 0.00 H new ATOM 0 HA CYS B 26 1.060 0.611 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.390 1.158 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.370 -0.134 -3.670 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.865 -1.440 -2.955 1.00 0.00 H new ATOM 374 N ALA B 27 1.720 -1.790 -0.705 1.00 0.00 N ATOM 375 CA ALA B 27 2.379 -3.035 -0.340 1.00 0.00 C ATOM 376 C ALA B 27 1.628 -4.283 -0.805 1.00 0.00 C ATOM 377 O ALA B 27 2.138 -5.393 -0.664 1.00 0.00 O ATOM 378 CB ALA B 27 2.520 -3.069 1.181 1.00 0.00 C ATOM 0 H ALA B 27 0.916 -1.577 -0.115 1.00 0.00 H new ATOM 0 HA ALA B 27 3.347 -3.054 -0.841 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.012 -3.994 1.480 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.116 -2.218 1.510 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.532 -3.019 1.639 1.00 0.00 H new ATOM 384 N TYR B 28 0.416 -4.111 -1.336 1.00 0.00 N ATOM 385 CA TYR B 28 -0.531 -5.166 -1.638 1.00 0.00 C ATOM 386 C TYR B 28 -0.609 -5.311 -3.147 1.00 0.00 C ATOM 387 O TYR B 28 -0.450 -6.401 -3.693 1.00 0.00 O ATOM 388 CB TYR B 28 -1.878 -4.726 -1.050 1.00 0.00 C ATOM 389 CG TYR B 28 -2.964 -5.783 -1.005 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.837 -6.892 -0.148 1.00 0.00 C ATOM 391 CD2 TYR B 28 -4.123 -5.638 -1.789 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.897 -7.805 -0.016 1.00 0.00 C ATOM 393 CE2 TYR B 28 -5.179 -6.556 -1.664 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.075 -7.629 -0.764 1.00 0.00 C ATOM 395 OH TYR B 28 -6.119 -8.494 -0.616 1.00 0.00 O ATOM 0 H TYR B 28 0.059 -3.186 -1.575 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.242 -6.129 -1.216 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.708 -4.366 -0.035 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.246 -3.881 -1.631 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.924 -7.042 0.409 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -4.201 -4.819 -2.489 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.807 -8.642 0.660 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -6.071 -6.436 -2.260 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.853 -8.225 -1.207 1.00 0.00 H new ATOM 405 N CYS B 29 -0.836 -4.168 -3.793 1.00 0.00 N ATOM 406 CA CYS B 29 -1.157 -4.016 -5.187 1.00 0.00 C ATOM 407 C CYS B 29 -0.148 -3.111 -5.905 1.00 0.00 C ATOM 408 O CYS B 29 -0.060 -3.153 -7.131 1.00 0.00 O ATOM 409 CB CYS B 29 -2.584 -3.477 -5.245 1.00 0.00 C ATOM 410 SG CYS B 29 -2.813 -1.686 -5.270 1.00 0.00 S ATOM 0 H CYS B 29 -0.794 -3.270 -3.311 1.00 0.00 H new ATOM 0 HA CYS B 29 -1.096 -4.968 -5.713 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -3.060 -3.887 -6.136 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -3.125 -3.871 -4.385 1.00 0.00 H new ATOM 0 HG CYS B 29 -4.072 -1.407 -5.108 1.00 0.00 H new ATOM 415 N LYS B 30 0.638 -2.333 -5.141 1.00 0.00 N ATOM 416 CA LYS B 30 1.739 -1.509 -5.634 1.00 0.00 C ATOM 417 C LYS B 30 1.240 -0.478 -6.658 1.00 0.00 C ATOM 418 O LYS B 30 1.866 -0.261 -7.695 1.00 0.00 O ATOM 419 CB LYS B 30 2.896 -2.378 -6.163 1.00 0.00 C ATOM 420 CG LYS B 30 3.566 -3.335 -5.157 1.00 0.00 C ATOM 421 CD LYS B 30 2.610 -4.379 -4.562 1.00 0.00 C ATOM 422 CE LYS B 30 3.345 -5.641 -4.104 1.00 0.00 C ATOM 423 NZ LYS B 30 2.457 -6.546 -3.350 1.00 0.00 N ATOM 0 H LYS B 30 0.515 -2.263 -4.131 1.00 0.00 H new ATOM 0 HA LYS B 30 2.146 -0.941 -4.798 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.521 -2.971 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.663 -1.715 -6.563 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.389 -3.850 -5.653 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.999 -2.749 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS B 30 2.079 -3.943 -3.716 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.859 -4.647 -5.305 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.746 -6.164 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.194 -5.362 -3.480 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.842 -7.512 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.393 -6.226 -2.362 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.509 -6.539 -3.778 1.00 0.00 H new ATOM 437 N GLU B 31 0.104 0.157 -6.346 1.00 0.00 N ATOM 438 CA GLU B 31 -0.571 1.133 -7.195 1.00 0.00 C ATOM 439 C GLU B 31 0.191 2.451 -7.341 1.00 0.00 C ATOM 440 O GLU B 31 1.210 2.690 -6.694 1.00 0.00 O ATOM 441 CB GLU B 31 -1.993 1.402 -6.668 1.00 0.00 C ATOM 442 CG GLU B 31 -3.059 0.861 -7.627 1.00 0.00 C ATOM 443 CD GLU B 31 -3.298 1.769 -8.823 1.00 0.00 C ATOM 444 OE1 GLU B 31 -2.407 1.806 -9.696 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.369 2.414 -8.839 1.00 0.00 O ATOM 0 H GLU B 31 -0.383 -0.003 -5.464 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.616 0.691 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.113 0.938 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.135 2.474 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.755 -0.124 -7.981 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.995 0.730 -7.084 1.00 0.00 H new ATOM 452 N LYS B 32 -0.369 3.303 -8.206 1.00 0.00 N ATOM 453 CA LYS B 32 0.118 4.614 -8.606 1.00 0.00 C ATOM 454 C LYS B 32 0.499 5.501 -7.418 1.00 0.00 C ATOM 455 O LYS B 32 1.651 5.920 -7.321 1.00 0.00 O ATOM 456 CB LYS B 32 -0.976 5.307 -9.429 1.00 0.00 C ATOM 457 CG LYS B 32 -1.278 4.585 -10.753 1.00 0.00 C ATOM 458 CD LYS B 32 -2.785 4.521 -11.052 1.00 0.00 C ATOM 459 CE LYS B 32 -3.334 5.798 -11.701 1.00 0.00 C ATOM 460 NZ LYS B 32 -3.278 6.958 -10.794 1.00 0.00 N ATOM 0 H LYS B 32 -1.243 3.069 -8.678 1.00 0.00 H new ATOM 0 HA LYS B 32 1.026 4.466 -9.191 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -1.889 5.364 -8.836 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -0.670 6.331 -9.641 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -0.769 5.099 -11.569 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -0.874 3.573 -10.713 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -2.981 3.675 -11.710 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -3.324 4.334 -10.123 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -2.763 6.018 -12.603 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.366 5.631 -12.009 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -3.878 7.720 -11.168 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -3.619 6.679 -9.852 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.297 7.294 -10.721 1.00 0.00 H new ATOM 474 N GLY B 33 -0.470 5.831 -6.551 1.00 0.00 N ATOM 475 CA GLY B 33 -0.277 6.843 -5.522 1.00 0.00 C ATOM 476 C GLY B 33 -1.176 6.654 -4.303 1.00 0.00 C ATOM 477 O GLY B 33 -1.931 7.556 -3.945 1.00 0.00 O ATOM 0 H GLY B 33 -1.397 5.405 -6.549 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.764 6.829 -5.201 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.464 7.827 -5.952 1.00 0.00 H new ATOM 481 N HIS B 34 -1.068 5.491 -3.655 1.00 0.00 N ATOM 482 CA HIS B 34 -1.652 5.224 -2.345 1.00 0.00 C ATOM 483 C HIS B 34 -0.754 4.211 -1.625 1.00 0.00 C ATOM 484 O HIS B 34 0.286 3.817 -2.155 1.00 0.00 O ATOM 485 CB HIS B 34 -3.139 4.822 -2.428 1.00 0.00 C ATOM 486 CG HIS B 34 -3.426 3.447 -2.977 1.00 0.00 C ATOM 487 ND1 HIS B 34 -2.958 2.213 -2.624 1.00 0.00 N flip ATOM 488 CD2 HIS B 34 -4.325 3.176 -3.984 1.00 0.00 C flip ATOM 489 CE1 HIS B 34 -3.462 1.156 -3.367 1.00 0.00 C flip ATOM 490 NE2 HIS B 34 -4.263 1.850 -4.190 1.00 0.00 N flip ATOM 0 H HIS B 34 -0.560 4.694 -4.038 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.679 6.136 -1.749 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.568 4.889 -1.428 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.658 5.554 -3.047 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -4.953 3.885 -4.503 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -3.268 0.095 -3.303 1.00 0.00 H new ATOM 0 HE2 HIS B 34 -4.796 1.395 -4.932 1.00 0.00 H new ATOM 498 N TRP B 35 -1.151 3.802 -0.417 1.00 0.00 N ATOM 499 CA TRP B 35 -0.377 2.933 0.459 1.00 0.00 C ATOM 500 C TRP B 35 -1.184 1.694 0.861 1.00 0.00 C ATOM 501 O TRP B 35 -2.369 1.603 0.555 1.00 0.00 O ATOM 502 CB TRP B 35 0.065 3.772 1.663 1.00 0.00 C ATOM 503 CG TRP B 35 1.525 3.818 1.978 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.561 3.691 1.121 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.121 4.047 3.277 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.754 3.726 1.814 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.537 3.951 3.157 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.590 4.362 4.541 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.387 4.103 4.262 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.428 4.551 5.644 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.820 4.410 5.508 1.00 0.00 C ATOM 0 H TRP B 35 -2.047 4.077 -0.014 1.00 0.00 H new ATOM 0 HA TRP B 35 0.505 2.548 -0.053 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.276 4.795 1.503 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.457 3.396 2.543 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.469 3.579 0.051 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.673 3.602 1.390 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.521 4.459 4.661 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.455 3.986 4.156 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.004 4.806 6.604 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.458 4.539 6.370 1.00 0.00 H new ATOM 522 N ALA B 36 -0.550 0.739 1.554 1.00 0.00 N ATOM 523 CA ALA B 36 -1.202 -0.478 2.037 1.00 0.00 C ATOM 524 C ALA B 36 -2.243 -0.064 3.066 1.00 0.00 C ATOM 525 O ALA B 36 -3.369 -0.557 3.085 1.00 0.00 O ATOM 526 CB ALA B 36 -0.159 -1.417 2.651 1.00 0.00 C ATOM 0 H ALA B 36 0.439 0.793 1.796 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.685 -1.015 1.221 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.650 -2.322 3.009 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.582 -1.681 1.896 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.334 -0.918 3.485 1.00 0.00 H new ATOM 532 N LYS B 37 -1.829 0.921 3.866 1.00 0.00 N ATOM 533 CA LYS B 37 -2.601 1.697 4.801 1.00 0.00 C ATOM 534 C LYS B 37 -3.945 2.149 4.212 1.00 0.00 C ATOM 535 O LYS B 37 -4.939 2.221 4.933 1.00 0.00 O ATOM 536 CB LYS B 37 -1.710 2.892 5.148 1.00 0.00 C ATOM 537 CG LYS B 37 -2.210 3.628 6.373 1.00 0.00 C ATOM 538 CD LYS B 37 -1.221 4.733 6.760 1.00 0.00 C ATOM 539 CE LYS B 37 -1.741 5.622 7.886 1.00 0.00 C ATOM 540 NZ LYS B 37 -2.011 4.861 9.118 1.00 0.00 N ATOM 0 H LYS B 37 -0.851 1.212 3.865 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.866 1.112 5.681 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.691 2.547 5.322 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.675 3.577 4.301 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -3.191 4.060 6.173 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -2.332 2.931 7.202 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.278 4.280 7.067 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.010 5.348 5.885 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.010 6.403 8.096 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -2.655 6.120 7.561 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -2.281 5.517 9.879 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -2.787 4.189 8.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -1.156 4.339 9.398 1.00 0.00 H new ATOM 554 N ASP B 38 -3.951 2.472 2.912 1.00 0.00 N ATOM 555 CA ASP B 38 -5.047 3.118 2.203 1.00 0.00 C ATOM 556 C ASP B 38 -5.560 2.289 1.010 1.00 0.00 C ATOM 557 O ASP B 38 -6.359 2.794 0.223 1.00 0.00 O ATOM 558 CB ASP B 38 -4.515 4.475 1.718 1.00 0.00 C ATOM 559 CG ASP B 38 -5.615 5.413 1.225 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.524 5.707 2.033 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.532 5.820 0.046 1.00 0.00 O ATOM 0 H ASP B 38 -3.154 2.279 2.305 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.899 3.227 2.874 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.973 4.957 2.532 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.799 4.310 0.913 1.00 0.00 H new ATOM 566 N CYS B 39 -5.123 1.033 0.839 1.00 0.00 N ATOM 567 CA CYS B 39 -5.396 0.294 -0.387 1.00 0.00 C ATOM 568 C CYS B 39 -6.891 -0.030 -0.533 1.00 0.00 C ATOM 569 O CYS B 39 -7.486 -0.575 0.395 1.00 0.00 O ATOM 570 CB CYS B 39 -4.548 -0.974 -0.441 1.00 0.00 C ATOM 571 SG CYS B 39 -4.661 -1.888 -2.007 1.00 0.00 S ATOM 0 H CYS B 39 -4.583 0.516 1.533 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.123 0.928 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.506 -0.707 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.850 -1.633 0.373 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.540 -3.162 -1.776 1.00 0.00 H new ATOM 576 N PRO B 40 -7.509 0.294 -1.680 1.00 0.00 N ATOM 577 CA PRO B 40 -8.912 0.066 -1.956 1.00 0.00 C ATOM 578 C PRO B 40 -9.167 -1.390 -2.350 1.00 0.00 C ATOM 579 O PRO B 40 -10.272 -1.892 -2.153 1.00 0.00 O ATOM 580 CB PRO B 40 -9.231 1.039 -3.082 1.00 0.00 C ATOM 581 CG PRO B 40 -7.959 1.037 -3.917 1.00 0.00 C ATOM 582 CD PRO B 40 -6.883 0.882 -2.848 1.00 0.00 C ATOM 0 HA PRO B 40 -9.550 0.233 -1.088 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.094 0.713 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.460 2.034 -2.701 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.943 0.217 -4.635 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.841 1.960 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.073 0.248 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.445 1.849 -2.602 1.00 0.00 H new ATOM 590 N LYS B 41 -8.148 -2.071 -2.892 1.00 0.00 N ATOM 591 CA LYS B 41 -8.223 -3.487 -3.217 1.00 0.00 C ATOM 592 C LYS B 41 -8.242 -4.313 -1.933 1.00 0.00 C ATOM 593 O LYS B 41 -8.954 -5.311 -1.845 1.00 0.00 O ATOM 594 CB LYS B 41 -7.053 -3.906 -4.114 1.00 0.00 C ATOM 595 CG LYS B 41 -6.911 -3.008 -5.349 1.00 0.00 C ATOM 596 CD LYS B 41 -6.185 -3.774 -6.456 1.00 0.00 C ATOM 597 CE LYS B 41 -6.043 -2.952 -7.742 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.044 -1.878 -7.610 1.00 0.00 N ATOM 0 H LYS B 41 -7.248 -1.646 -3.115 1.00 0.00 H new ATOM 0 HA LYS B 41 -9.146 -3.670 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.128 -3.875 -3.538 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -7.195 -4.938 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.894 -2.691 -5.696 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.357 -2.105 -5.093 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.196 -4.065 -6.103 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.729 -4.693 -6.674 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -5.759 -3.611 -8.562 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -7.008 -2.518 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.515 -1.784 -8.501 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -5.525 -0.981 -7.397 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.385 -2.109 -6.839 1.00 0.00 H new ATOM 612 N LYS B 42 -7.466 -3.876 -0.936 1.00 0.00 N ATOM 613 CA LYS B 42 -7.470 -4.461 0.391 1.00 0.00 C ATOM 614 C LYS B 42 -8.841 -4.198 1.031 1.00 0.00 C ATOM 615 O LYS B 42 -9.343 -3.080 0.923 1.00 0.00 O ATOM 616 CB LYS B 42 -6.329 -3.850 1.215 1.00 0.00 C ATOM 617 CG LYS B 42 -6.119 -4.548 2.565 1.00 0.00 C ATOM 618 CD LYS B 42 -5.090 -3.820 3.444 1.00 0.00 C ATOM 619 CE LYS B 42 -3.711 -3.645 2.797 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.137 -4.924 2.354 1.00 0.00 N ATOM 0 H LYS B 42 -6.814 -3.098 -1.038 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.308 -5.538 0.348 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.405 -3.901 0.639 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.539 -2.794 1.388 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.070 -4.605 3.094 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.788 -5.572 2.394 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -5.483 -2.837 3.703 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.972 -4.372 4.376 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.795 -2.972 1.944 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -3.035 -3.173 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -2.118 -4.938 2.563 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -3.604 -5.706 2.855 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.282 -5.033 1.330 1.00 0.00 H new