USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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: C 126 CYS SG : rot 180:sc= 0.367 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= -0.248 USER MOD Set 1.3: C 139 CYS SG : rot -130:sc= 0 USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= 0.508 USER MOD Set 2.2: A 29 CYS SG : rot 180:sc= -0.219 USER MOD Set 2.3: A 39 CYS SG : rot 150:sc= -0.0505 USER MOD Single : A 25 GLN : amide:sc= 0.128 X(o=0.13,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 1.09 (180deg=1.07) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc=-0.00936 X(o=-0.0094,f=-0.18) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0.559 K(o=0.56,f=-0.2) USER MOD Single : C 128 TYR OH : rot 180:sc= 0 USER MOD Single : C 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 132 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 134 HIS : no HD1:sc= -0.366 K(o=-0.37,f=-1.3) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 34.388 -33.228 -34.869 1.00 0.00 N ATOM 383 CA GLN A 25 34.109 -34.178 -35.957 1.00 0.00 C ATOM 384 C GLN A 25 33.305 -33.593 -37.132 1.00 0.00 C ATOM 385 O GLN A 25 32.608 -32.578 -37.020 1.00 0.00 O ATOM 386 CB GLN A 25 33.377 -35.408 -35.387 1.00 0.00 C ATOM 387 CG GLN A 25 34.225 -36.213 -34.395 1.00 0.00 C ATOM 388 CD GLN A 25 33.498 -37.463 -33.914 1.00 0.00 C ATOM 389 OE1 GLN A 25 32.874 -37.488 -32.862 1.00 0.00 O ATOM 390 NE2 GLN A 25 33.523 -38.542 -34.662 1.00 0.00 N ATOM 0 HA GLN A 25 35.079 -34.451 -36.373 1.00 0.00 H new ATOM 0 HB2 GLN A 25 32.463 -35.081 -34.891 1.00 0.00 H new ATOM 0 HB3 GLN A 25 33.078 -36.058 -36.210 1.00 0.00 H new ATOM 0 HG2 GLN A 25 35.165 -36.498 -34.868 1.00 0.00 H new ATOM 0 HG3 GLN A 25 34.476 -35.586 -33.539 1.00 0.00 H new ATOM 0 HE21 GLN A 25 34.038 -38.540 -35.543 1.00 0.00 H new ATOM 0 HE22 GLN A 25 33.027 -39.382 -34.363 1.00 0.00 H new ATOM 399 N CYS A 26 33.408 -34.278 -38.272 1.00 0.00 N ATOM 400 CA CYS A 26 32.761 -33.952 -39.536 1.00 0.00 C ATOM 401 C CYS A 26 31.337 -34.521 -39.629 1.00 0.00 C ATOM 402 O CYS A 26 31.130 -35.726 -39.459 1.00 0.00 O ATOM 403 CB CYS A 26 33.650 -34.542 -40.634 1.00 0.00 C ATOM 404 SG CYS A 26 32.826 -34.384 -42.235 1.00 0.00 S ATOM 0 H CYS A 26 33.978 -35.121 -38.338 1.00 0.00 H new ATOM 0 HA CYS A 26 32.653 -32.872 -39.635 1.00 0.00 H new ATOM 0 HB2 CYS A 26 34.609 -34.025 -40.655 1.00 0.00 H new ATOM 0 HB3 CYS A 26 33.858 -35.591 -40.423 1.00 0.00 H new ATOM 0 HG CYS A 26 33.585 -34.884 -43.165 1.00 0.00 H new ATOM 409 N ALA A 27 30.350 -33.674 -39.945 1.00 0.00 N ATOM 410 CA ALA A 27 28.978 -34.144 -40.128 1.00 0.00 C ATOM 411 C ALA A 27 28.809 -35.078 -41.347 1.00 0.00 C ATOM 412 O ALA A 27 27.887 -35.893 -41.355 1.00 0.00 O ATOM 413 CB ALA A 27 28.049 -32.928 -40.223 1.00 0.00 C ATOM 0 H ALA A 27 30.477 -32.671 -40.077 1.00 0.00 H new ATOM 0 HA ALA A 27 28.712 -34.752 -39.263 1.00 0.00 H new ATOM 0 HB1 ALA A 27 27.021 -33.265 -40.360 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.120 -32.343 -39.306 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.344 -32.310 -41.071 1.00 0.00 H new ATOM 419 N TYR A 28 29.672 -34.997 -42.369 1.00 0.00 N ATOM 420 CA TYR A 28 29.548 -35.802 -43.590 1.00 0.00 C ATOM 421 C TYR A 28 30.143 -37.216 -43.499 1.00 0.00 C ATOM 422 O TYR A 28 29.401 -38.177 -43.713 1.00 0.00 O ATOM 423 CB TYR A 28 30.115 -35.018 -44.788 1.00 0.00 C ATOM 424 CG TYR A 28 29.903 -35.656 -46.154 1.00 0.00 C ATOM 425 CD1 TYR A 28 28.681 -36.278 -46.482 1.00 0.00 C ATOM 426 CD2 TYR A 28 30.929 -35.604 -47.118 1.00 0.00 C ATOM 427 CE1 TYR A 28 28.497 -36.876 -47.741 1.00 0.00 C ATOM 428 CE2 TYR A 28 30.750 -36.189 -48.387 1.00 0.00 C ATOM 429 CZ TYR A 28 29.537 -36.840 -48.698 1.00 0.00 C ATOM 430 OH TYR A 28 29.387 -37.430 -49.915 1.00 0.00 O ATOM 0 H TYR A 28 30.477 -34.370 -42.371 1.00 0.00 H new ATOM 0 HA TYR A 28 28.482 -35.977 -43.734 1.00 0.00 H new ATOM 0 HB2 TYR A 28 29.663 -34.026 -44.796 1.00 0.00 H new ATOM 0 HB3 TYR A 28 31.185 -34.879 -44.634 1.00 0.00 H new ATOM 0 HD1 TYR A 28 27.879 -36.295 -45.759 1.00 0.00 H new ATOM 0 HD2 TYR A 28 31.861 -35.111 -46.882 1.00 0.00 H new ATOM 0 HE1 TYR A 28 27.562 -37.362 -47.977 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.540 -36.139 -49.121 1.00 0.00 H new ATOM 0 HH TYR A 28 30.203 -37.304 -50.442 1.00 0.00 H new ATOM 440 N CYS A 29 31.434 -37.367 -43.174 1.00 0.00 N ATOM 441 CA CYS A 29 32.107 -38.675 -43.129 1.00 0.00 C ATOM 442 C CYS A 29 32.314 -39.262 -41.711 1.00 0.00 C ATOM 443 O CYS A 29 32.714 -40.424 -41.578 1.00 0.00 O ATOM 444 CB CYS A 29 33.412 -38.575 -43.931 1.00 0.00 C ATOM 445 SG CYS A 29 34.741 -37.968 -42.877 1.00 0.00 S ATOM 0 H CYS A 29 32.043 -36.585 -42.934 1.00 0.00 H new ATOM 0 HA CYS A 29 31.439 -39.404 -43.589 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.675 -39.552 -44.335 1.00 0.00 H new ATOM 0 HB3 CYS A 29 33.276 -37.905 -44.780 1.00 0.00 H new ATOM 0 HG CYS A 29 35.840 -37.890 -43.566 1.00 0.00 H new ATOM 450 N LYS A 30 32.013 -38.479 -40.662 1.00 0.00 N ATOM 451 CA LYS A 30 32.088 -38.833 -39.229 1.00 0.00 C ATOM 452 C LYS A 30 33.520 -39.001 -38.675 1.00 0.00 C ATOM 453 O LYS A 30 33.694 -39.429 -37.529 1.00 0.00 O ATOM 454 CB LYS A 30 31.118 -39.989 -38.882 1.00 0.00 C ATOM 455 CG LYS A 30 29.611 -39.671 -38.978 1.00 0.00 C ATOM 456 CD LYS A 30 29.091 -39.246 -40.361 1.00 0.00 C ATOM 457 CE LYS A 30 27.561 -39.246 -40.388 1.00 0.00 C ATOM 458 NZ LYS A 30 27.047 -38.608 -41.621 1.00 0.00 N1+ ATOM 0 H LYS A 30 31.690 -37.521 -40.797 1.00 0.00 H new ATOM 0 HA LYS A 30 31.734 -37.960 -38.681 1.00 0.00 H new ATOM 0 HB2 LYS A 30 31.334 -40.827 -39.545 1.00 0.00 H new ATOM 0 HB3 LYS A 30 31.333 -40.323 -37.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 29.054 -40.552 -38.659 1.00 0.00 H new ATOM 0 HG3 LYS A 30 29.383 -38.876 -38.268 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.464 -38.251 -40.605 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.473 -39.925 -41.123 1.00 0.00 H new ATOM 0 HE2 LYS A 30 27.194 -40.270 -40.325 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.179 -38.716 -39.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.011 -38.698 -41.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.308 -37.601 -41.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 27.460 -39.076 -42.452 1.00 0.00 H new ATOM 472 N GLU A 31 34.548 -38.625 -39.441 1.00 0.00 N ATOM 473 CA GLU A 31 35.948 -38.585 -38.979 1.00 0.00 C ATOM 474 C GLU A 31 36.172 -37.412 -37.996 1.00 0.00 C ATOM 475 O GLU A 31 35.294 -36.563 -37.807 1.00 0.00 O ATOM 476 CB GLU A 31 36.911 -38.461 -40.178 1.00 0.00 C ATOM 477 CG GLU A 31 37.053 -39.764 -40.979 1.00 0.00 C ATOM 478 CD GLU A 31 37.840 -40.835 -40.197 1.00 0.00 C ATOM 479 OE1 GLU A 31 39.095 -40.795 -40.202 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 37.214 -41.720 -39.566 1.00 0.00 O ATOM 0 H GLU A 31 34.435 -38.335 -40.412 1.00 0.00 H new ATOM 0 HA GLU A 31 36.155 -39.518 -38.456 1.00 0.00 H new ATOM 0 HB2 GLU A 31 36.556 -37.672 -40.841 1.00 0.00 H new ATOM 0 HB3 GLU A 31 37.893 -38.156 -39.817 1.00 0.00 H new ATOM 0 HG2 GLU A 31 36.063 -40.148 -41.226 1.00 0.00 H new ATOM 0 HG3 GLU A 31 37.559 -39.557 -41.922 1.00 0.00 H new ATOM 487 N LYS A 32 37.359 -37.354 -37.375 1.00 0.00 N ATOM 488 CA LYS A 32 37.750 -36.333 -36.385 1.00 0.00 C ATOM 489 C LYS A 32 38.836 -35.367 -36.879 1.00 0.00 C ATOM 490 O LYS A 32 39.513 -35.620 -37.878 1.00 0.00 O ATOM 491 CB LYS A 32 38.140 -37.027 -35.063 1.00 0.00 C ATOM 492 CG LYS A 32 39.410 -37.893 -35.162 1.00 0.00 C ATOM 493 CD LYS A 32 39.728 -38.558 -33.814 1.00 0.00 C ATOM 494 CE LYS A 32 40.926 -39.518 -33.895 1.00 0.00 C ATOM 495 NZ LYS A 32 42.216 -38.812 -34.122 1.00 0.00 N1+ ATOM 0 H LYS A 32 38.097 -38.035 -37.551 1.00 0.00 H new ATOM 0 HA LYS A 32 36.884 -35.694 -36.215 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.289 -36.267 -34.296 1.00 0.00 H new ATOM 0 HB3 LYS A 32 37.310 -37.653 -34.734 1.00 0.00 H new ATOM 0 HG2 LYS A 32 39.274 -38.658 -35.926 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.252 -37.276 -35.475 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.935 -37.786 -33.073 1.00 0.00 H new ATOM 0 HD3 LYS A 32 38.851 -39.106 -33.468 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.989 -40.092 -32.971 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.760 -40.231 -34.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 42.989 -39.507 -34.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.170 -38.285 -35.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.392 -38.150 -33.339 1.00 0.00 H new ATOM 509 N GLY A 33 38.995 -34.255 -36.164 1.00 0.00 N ATOM 510 CA GLY A 33 39.989 -33.204 -36.425 1.00 0.00 C ATOM 511 C GLY A 33 39.569 -32.131 -37.443 1.00 0.00 C ATOM 512 O GLY A 33 40.337 -31.200 -37.691 1.00 0.00 O ATOM 0 H GLY A 33 38.413 -34.049 -35.352 1.00 0.00 H new ATOM 0 HA2 GLY A 33 40.227 -32.712 -35.482 1.00 0.00 H new ATOM 0 HA3 GLY A 33 40.906 -33.676 -36.778 1.00 0.00 H new ATOM 516 N HIS A 34 38.373 -32.241 -38.032 1.00 0.00 N ATOM 517 CA HIS A 34 37.824 -31.304 -39.021 1.00 0.00 C ATOM 518 C HIS A 34 36.283 -31.335 -39.051 1.00 0.00 C ATOM 519 O HIS A 34 35.660 -32.194 -38.428 1.00 0.00 O ATOM 520 CB HIS A 34 38.404 -31.628 -40.414 1.00 0.00 C ATOM 521 CG HIS A 34 37.986 -32.960 -40.999 1.00 0.00 C ATOM 522 ND1 HIS A 34 38.594 -34.179 -40.782 1.00 0.00 N ATOM 523 CD2 HIS A 34 37.000 -33.168 -41.928 1.00 0.00 C ATOM 524 CE1 HIS A 34 37.998 -35.090 -41.569 1.00 0.00 C ATOM 525 NE2 HIS A 34 37.008 -34.522 -42.271 1.00 0.00 N ATOM 0 H HIS A 34 37.738 -33.012 -37.826 1.00 0.00 H new ATOM 0 HA HIS A 34 38.115 -30.294 -38.732 1.00 0.00 H new ATOM 0 HB2 HIS A 34 38.108 -30.838 -41.105 1.00 0.00 H new ATOM 0 HB3 HIS A 34 39.492 -31.604 -40.350 1.00 0.00 H new ATOM 0 HD2 HIS A 34 36.334 -32.417 -42.325 1.00 0.00 H new ATOM 0 HE1 HIS A 34 38.277 -36.132 -41.628 1.00 0.00 H new ATOM 0 HE2 HIS A 34 36.382 -34.988 -42.928 1.00 0.00 H new ATOM 533 N TRP A 35 35.678 -30.411 -39.803 1.00 0.00 N ATOM 534 CA TRP A 35 34.232 -30.292 -40.053 1.00 0.00 C ATOM 535 C TRP A 35 33.933 -30.580 -41.534 1.00 0.00 C ATOM 536 O TRP A 35 34.842 -30.548 -42.367 1.00 0.00 O ATOM 537 CB TRP A 35 33.751 -28.872 -39.702 1.00 0.00 C ATOM 538 CG TRP A 35 33.434 -28.584 -38.267 1.00 0.00 C ATOM 539 CD1 TRP A 35 34.089 -29.063 -37.184 1.00 0.00 C ATOM 540 CD2 TRP A 35 32.374 -27.724 -37.743 1.00 0.00 C ATOM 541 NE1 TRP A 35 33.516 -28.557 -36.033 1.00 0.00 N ATOM 542 CE2 TRP A 35 32.460 -27.717 -36.319 1.00 0.00 C ATOM 543 CE3 TRP A 35 31.350 -26.948 -38.332 1.00 0.00 C ATOM 544 CZ2 TRP A 35 31.585 -26.963 -35.522 1.00 0.00 C ATOM 545 CZ3 TRP A 35 30.461 -26.196 -37.539 1.00 0.00 C ATOM 546 CH2 TRP A 35 30.578 -26.200 -36.137 1.00 0.00 C ATOM 0 H TRP A 35 36.210 -29.684 -40.282 1.00 0.00 H new ATOM 0 HA TRP A 35 33.707 -31.015 -39.429 1.00 0.00 H new ATOM 0 HB2 TRP A 35 34.518 -28.168 -40.025 1.00 0.00 H new ATOM 0 HB3 TRP A 35 32.858 -28.664 -40.292 1.00 0.00 H new ATOM 0 HD1 TRP A 35 34.931 -29.738 -37.215 1.00 0.00 H new ATOM 0 HE1 TRP A 35 33.834 -28.777 -35.089 1.00 0.00 H new ATOM 0 HE3 TRP A 35 31.247 -26.931 -39.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 31.685 -26.969 -34.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 29.684 -25.612 -38.011 1.00 0.00 H new ATOM 0 HH2 TRP A 35 29.896 -25.618 -35.535 1.00 0.00 H new ATOM 557 N ALA A 36 32.660 -30.796 -41.891 1.00 0.00 N ATOM 558 CA ALA A 36 32.237 -31.062 -43.274 1.00 0.00 C ATOM 559 C ALA A 36 32.780 -30.042 -44.300 1.00 0.00 C ATOM 560 O ALA A 36 33.096 -30.414 -45.434 1.00 0.00 O ATOM 561 CB ALA A 36 30.707 -31.166 -43.306 1.00 0.00 C ATOM 0 H ALA A 36 31.888 -30.791 -41.224 1.00 0.00 H new ATOM 0 HA ALA A 36 32.676 -32.009 -43.587 1.00 0.00 H new ATOM 0 HB1 ALA A 36 30.377 -31.363 -44.326 1.00 0.00 H new ATOM 0 HB2 ALA A 36 30.384 -31.979 -42.656 1.00 0.00 H new ATOM 0 HB3 ALA A 36 30.271 -30.229 -42.959 1.00 0.00 H new ATOM 567 N LYS A 37 32.942 -28.776 -43.887 1.00 0.00 N ATOM 568 CA LYS A 37 33.501 -27.656 -44.673 1.00 0.00 C ATOM 569 C LYS A 37 34.876 -27.947 -45.298 1.00 0.00 C ATOM 570 O LYS A 37 35.241 -27.319 -46.288 1.00 0.00 O ATOM 571 CB LYS A 37 33.609 -26.407 -43.776 1.00 0.00 C ATOM 572 CG LYS A 37 32.255 -25.909 -43.244 1.00 0.00 C ATOM 573 CD LYS A 37 32.443 -24.659 -42.367 1.00 0.00 C ATOM 574 CE LYS A 37 31.127 -24.155 -41.757 1.00 0.00 C ATOM 575 NZ LYS A 37 30.194 -23.610 -42.781 1.00 0.00 N1+ ATOM 0 H LYS A 37 32.674 -28.486 -42.947 1.00 0.00 H new ATOM 0 HA LYS A 37 32.813 -27.496 -45.503 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.260 -26.632 -42.932 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.085 -25.605 -44.341 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.593 -25.678 -44.079 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.774 -26.697 -42.665 1.00 0.00 H new ATOM 0 HD2 LYS A 37 33.146 -24.886 -41.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.888 -23.864 -42.966 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.640 -24.973 -41.226 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.345 -23.381 -41.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.322 -23.284 -42.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.645 -22.812 -43.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 29.962 -24.354 -43.470 1.00 0.00 H new ATOM 589 N ASP A 38 35.631 -28.884 -44.721 1.00 0.00 N ATOM 590 CA ASP A 38 36.980 -29.292 -45.127 1.00 0.00 C ATOM 591 C ASP A 38 37.109 -30.820 -45.336 1.00 0.00 C ATOM 592 O ASP A 38 38.221 -31.354 -45.357 1.00 0.00 O ATOM 593 CB ASP A 38 37.927 -28.786 -44.028 1.00 0.00 C ATOM 594 CG ASP A 38 39.412 -28.769 -44.444 1.00 0.00 C ATOM 595 OD1 ASP A 38 39.736 -28.251 -45.539 1.00 0.00 O ATOM 596 OD2 ASP A 38 40.269 -29.223 -43.647 1.00 0.00 O1- ATOM 0 H ASP A 38 35.300 -29.409 -43.912 1.00 0.00 H new ATOM 0 HA ASP A 38 37.229 -28.862 -46.097 1.00 0.00 H new ATOM 0 HB2 ASP A 38 37.629 -27.778 -43.740 1.00 0.00 H new ATOM 0 HB3 ASP A 38 37.814 -29.416 -43.146 1.00 0.00 H new ATOM 601 N CYS A 39 35.984 -31.541 -45.458 1.00 0.00 N ATOM 602 CA CYS A 39 35.964 -33.000 -45.593 1.00 0.00 C ATOM 603 C CYS A 39 36.807 -33.562 -46.773 1.00 0.00 C ATOM 604 O CYS A 39 36.582 -33.172 -47.928 1.00 0.00 O ATOM 605 CB CYS A 39 34.499 -33.418 -45.664 1.00 0.00 C ATOM 606 SG CYS A 39 34.412 -35.204 -45.916 1.00 0.00 S ATOM 0 H CYS A 39 35.055 -31.120 -45.465 1.00 0.00 H new ATOM 0 HA CYS A 39 36.457 -33.438 -44.725 1.00 0.00 H new ATOM 0 HB2 CYS A 39 33.983 -33.141 -44.744 1.00 0.00 H new ATOM 0 HB3 CYS A 39 33.998 -32.897 -46.480 1.00 0.00 H new ATOM 0 HG CYS A 39 33.327 -35.667 -45.370 1.00 0.00 H new ATOM 3538 N GLN C 125 54.706 -21.597 -23.212 1.00 0.00 N ATOM 3539 CA GLN C 125 55.178 -22.437 -24.327 1.00 0.00 C ATOM 3540 C GLN C 125 55.691 -21.586 -25.519 1.00 0.00 C ATOM 3541 O GLN C 125 55.483 -20.373 -25.565 1.00 0.00 O ATOM 3542 CB GLN C 125 54.012 -23.370 -24.733 1.00 0.00 C ATOM 3543 CG GLN C 125 54.441 -24.610 -25.543 1.00 0.00 C ATOM 3544 CD GLN C 125 53.294 -25.531 -25.950 1.00 0.00 C ATOM 3545 OE1 GLN C 125 52.154 -25.130 -26.146 1.00 0.00 O ATOM 3546 NE2 GLN C 125 53.569 -26.798 -26.169 1.00 0.00 N ATOM 0 HA GLN C 125 56.035 -23.032 -24.011 1.00 0.00 H new ATOM 0 HB2 GLN C 125 53.496 -23.701 -23.831 1.00 0.00 H new ATOM 0 HB3 GLN C 125 53.293 -22.799 -25.320 1.00 0.00 H new ATOM 0 HG2 GLN C 125 54.960 -24.279 -26.442 1.00 0.00 H new ATOM 0 HG3 GLN C 125 55.158 -25.182 -24.954 1.00 0.00 H new ATOM 0 HE21 GLN C 125 54.513 -27.150 -26.011 1.00 0.00 H new ATOM 0 HE22 GLN C 125 52.838 -27.429 -26.497 1.00 0.00 H new ATOM 3555 N CYS C 126 56.328 -22.215 -26.509 1.00 0.00 N ATOM 3556 CA CYS C 126 56.789 -21.616 -27.759 1.00 0.00 C ATOM 3557 C CYS C 126 55.867 -22.042 -28.913 1.00 0.00 C ATOM 3558 O CYS C 126 55.617 -23.237 -29.108 1.00 0.00 O ATOM 3559 CB CYS C 126 58.223 -22.096 -28.022 1.00 0.00 C ATOM 3560 SG CYS C 126 58.728 -21.630 -29.701 1.00 0.00 S ATOM 0 H CYS C 126 56.547 -23.210 -26.455 1.00 0.00 H new ATOM 0 HA CYS C 126 56.768 -20.529 -27.687 1.00 0.00 H new ATOM 0 HB2 CYS C 126 58.903 -21.656 -27.292 1.00 0.00 H new ATOM 0 HB3 CYS C 126 58.282 -23.178 -27.901 1.00 0.00 H new ATOM 0 HG CYS C 126 59.944 -22.037 -29.917 1.00 0.00 H new ATOM 3565 N ALA C 127 55.381 -21.083 -29.708 1.00 0.00 N ATOM 3566 CA ALA C 127 54.553 -21.409 -30.868 1.00 0.00 C ATOM 3567 C ALA C 127 55.302 -22.174 -31.981 1.00 0.00 C ATOM 3568 O ALA C 127 54.692 -22.973 -32.694 1.00 0.00 O ATOM 3569 CB ALA C 127 54.020 -20.106 -31.461 1.00 0.00 C ATOM 0 H ALA C 127 55.546 -20.086 -29.570 1.00 0.00 H new ATOM 0 HA ALA C 127 53.759 -22.065 -30.511 1.00 0.00 H new ATOM 0 HB1 ALA C 127 53.399 -20.328 -32.329 1.00 0.00 H new ATOM 0 HB2 ALA C 127 53.424 -19.583 -30.713 1.00 0.00 H new ATOM 0 HB3 ALA C 127 54.856 -19.476 -31.765 1.00 0.00 H new ATOM 3575 N TYR C 128 56.600 -21.896 -32.150 1.00 0.00 N ATOM 3576 CA TYR C 128 57.421 -22.394 -33.257 1.00 0.00 C ATOM 3577 C TYR C 128 57.978 -23.817 -33.122 1.00 0.00 C ATOM 3578 O TYR C 128 58.074 -24.511 -34.132 1.00 0.00 O ATOM 3579 CB TYR C 128 58.577 -21.415 -33.481 1.00 0.00 C ATOM 3580 CG TYR C 128 59.001 -21.291 -34.931 1.00 0.00 C ATOM 3581 CD1 TYR C 128 58.111 -20.717 -35.863 1.00 0.00 C ATOM 3582 CD2 TYR C 128 60.284 -21.700 -35.341 1.00 0.00 C ATOM 3583 CE1 TYR C 128 58.521 -20.505 -37.190 1.00 0.00 C ATOM 3584 CE2 TYR C 128 60.691 -21.506 -36.677 1.00 0.00 C ATOM 3585 CZ TYR C 128 59.816 -20.894 -37.602 1.00 0.00 C ATOM 3586 OH TYR C 128 60.231 -20.667 -38.878 1.00 0.00 O ATOM 0 H TYR C 128 57.121 -21.303 -31.503 1.00 0.00 H new ATOM 0 HA TYR C 128 56.741 -22.457 -34.107 1.00 0.00 H new ATOM 0 HB2 TYR C 128 58.285 -20.432 -33.112 1.00 0.00 H new ATOM 0 HB3 TYR C 128 59.433 -21.736 -32.888 1.00 0.00 H new ATOM 0 HD1 TYR C 128 57.113 -20.440 -35.556 1.00 0.00 H new ATOM 0 HD2 TYR C 128 60.956 -22.162 -34.633 1.00 0.00 H new ATOM 0 HE1 TYR C 128 57.846 -20.044 -37.896 1.00 0.00 H new ATOM 0 HE2 TYR C 128 61.673 -21.826 -36.994 1.00 0.00 H new ATOM 0 HH TYR C 128 61.147 -20.997 -38.988 1.00 0.00 H new ATOM 3596 N CYS C 129 58.358 -24.255 -31.915 1.00 0.00 N ATOM 3597 CA CYS C 129 58.929 -25.596 -31.684 1.00 0.00 C ATOM 3598 C CYS C 129 58.203 -26.436 -30.610 1.00 0.00 C ATOM 3599 O CYS C 129 58.506 -27.624 -30.447 1.00 0.00 O ATOM 3600 CB CYS C 129 60.431 -25.462 -31.410 1.00 0.00 C ATOM 3601 SG CYS C 129 60.720 -25.171 -29.655 1.00 0.00 S ATOM 0 H CYS C 129 58.280 -23.692 -31.068 1.00 0.00 H new ATOM 0 HA CYS C 129 58.772 -26.171 -32.596 1.00 0.00 H new ATOM 0 HB2 CYS C 129 60.948 -26.368 -31.726 1.00 0.00 H new ATOM 0 HB3 CYS C 129 60.843 -24.640 -31.995 1.00 0.00 H new ATOM 0 HG CYS C 129 61.997 -25.062 -29.438 1.00 0.00 H new ATOM 3606 N LYS C 130 57.229 -25.834 -29.911 1.00 0.00 N ATOM 3607 CA LYS C 130 56.375 -26.444 -28.873 1.00 0.00 C ATOM 3608 C LYS C 130 57.064 -26.715 -27.520 1.00 0.00 C ATOM 3609 O LYS C 130 56.412 -27.226 -26.607 1.00 0.00 O ATOM 3610 CB LYS C 130 55.576 -27.638 -29.450 1.00 0.00 C ATOM 3611 CG LYS C 130 54.878 -27.364 -30.806 1.00 0.00 C ATOM 3612 CD LYS C 130 53.835 -26.232 -30.711 1.00 0.00 C ATOM 3613 CE LYS C 130 53.170 -25.873 -32.049 1.00 0.00 C ATOM 3614 NZ LYS C 130 52.398 -27.002 -32.633 1.00 0.00 N1+ ATOM 0 H LYS C 130 57.001 -24.851 -30.062 1.00 0.00 H new ATOM 0 HA LYS C 130 55.648 -25.683 -28.590 1.00 0.00 H new ATOM 0 HB2 LYS C 130 56.253 -28.484 -29.571 1.00 0.00 H new ATOM 0 HB3 LYS C 130 54.820 -27.936 -28.723 1.00 0.00 H new ATOM 0 HG2 LYS C 130 55.629 -27.101 -31.552 1.00 0.00 H new ATOM 0 HG3 LYS C 130 54.391 -28.276 -31.152 1.00 0.00 H new ATOM 0 HD2 LYS C 130 53.062 -26.525 -30.001 1.00 0.00 H new ATOM 0 HD3 LYS C 130 54.318 -25.342 -30.308 1.00 0.00 H new ATOM 0 HE2 LYS C 130 52.505 -25.022 -31.902 1.00 0.00 H new ATOM 0 HE3 LYS C 130 53.937 -25.559 -32.757 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 51.972 -26.702 -33.533 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 53.034 -27.807 -32.802 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 51.647 -27.287 -31.973 1.00 0.00 H new ATOM 3628 N GLU C 131 58.330 -26.318 -27.350 1.00 0.00 N ATOM 3629 CA GLU C 131 59.050 -26.351 -26.058 1.00 0.00 C ATOM 3630 C GLU C 131 58.481 -25.288 -25.088 1.00 0.00 C ATOM 3631 O GLU C 131 57.587 -24.521 -25.453 1.00 0.00 O ATOM 3632 CB GLU C 131 60.559 -26.110 -26.282 1.00 0.00 C ATOM 3633 CG GLU C 131 61.276 -27.308 -26.927 1.00 0.00 C ATOM 3634 CD GLU C 131 61.365 -28.508 -25.963 1.00 0.00 C ATOM 3635 OE1 GLU C 131 62.254 -28.513 -25.076 1.00 0.00 O ATOM 3636 OE2 GLU C 131 60.549 -29.454 -26.079 1.00 0.00 O1- ATOM 0 H GLU C 131 58.899 -25.957 -28.116 1.00 0.00 H new ATOM 0 HA GLU C 131 58.910 -27.336 -25.612 1.00 0.00 H new ATOM 0 HB2 GLU C 131 60.690 -25.233 -26.916 1.00 0.00 H new ATOM 0 HB3 GLU C 131 61.030 -25.885 -25.325 1.00 0.00 H new ATOM 0 HG2 GLU C 131 60.745 -27.606 -27.831 1.00 0.00 H new ATOM 0 HG3 GLU C 131 62.280 -27.011 -27.231 1.00 0.00 H new ATOM 3643 N LYS C 132 58.996 -25.212 -23.852 1.00 0.00 N ATOM 3644 CA LYS C 132 58.555 -24.249 -22.825 1.00 0.00 C ATOM 3645 C LYS C 132 59.709 -23.499 -22.152 1.00 0.00 C ATOM 3646 O LYS C 132 60.867 -23.917 -22.224 1.00 0.00 O ATOM 3647 CB LYS C 132 57.619 -24.945 -21.818 1.00 0.00 C ATOM 3648 CG LYS C 132 58.303 -26.046 -20.990 1.00 0.00 C ATOM 3649 CD LYS C 132 57.308 -26.693 -20.013 1.00 0.00 C ATOM 3650 CE LYS C 132 57.920 -27.866 -19.232 1.00 0.00 C ATOM 3651 NZ LYS C 132 58.957 -27.426 -18.258 1.00 0.00 N1+ ATOM 0 H LYS C 132 59.743 -25.827 -23.530 1.00 0.00 H new ATOM 0 HA LYS C 132 57.989 -23.466 -23.330 1.00 0.00 H new ATOM 0 HB2 LYS C 132 57.209 -24.196 -21.140 1.00 0.00 H new ATOM 0 HB3 LYS C 132 56.778 -25.380 -22.359 1.00 0.00 H new ATOM 0 HG2 LYS C 132 58.712 -26.806 -21.655 1.00 0.00 H new ATOM 0 HG3 LYS C 132 59.141 -25.623 -20.436 1.00 0.00 H new ATOM 0 HD2 LYS C 132 56.954 -25.939 -19.310 1.00 0.00 H new ATOM 0 HD3 LYS C 132 56.438 -27.046 -20.567 1.00 0.00 H new ATOM 0 HE2 LYS C 132 57.129 -28.396 -18.701 1.00 0.00 H new ATOM 0 HE3 LYS C 132 58.362 -28.573 -19.933 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 59.338 -28.255 -17.758 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 59.727 -26.944 -18.765 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 58.532 -26.772 -17.570 1.00 0.00 H new ATOM 3665 N GLY C 133 59.381 -22.371 -21.524 1.00 0.00 N ATOM 3666 CA GLY C 133 60.322 -21.460 -20.852 1.00 0.00 C ATOM 3667 C GLY C 133 60.716 -20.242 -21.707 1.00 0.00 C ATOM 3668 O GLY C 133 61.425 -19.354 -21.229 1.00 0.00 O ATOM 0 H GLY C 133 58.415 -22.049 -21.464 1.00 0.00 H new ATOM 0 HA2 GLY C 133 59.875 -21.111 -19.921 1.00 0.00 H new ATOM 0 HA3 GLY C 133 61.223 -22.013 -20.585 1.00 0.00 H new ATOM 3672 N HIS C 134 60.256 -20.193 -22.961 1.00 0.00 N ATOM 3673 CA HIS C 134 60.483 -19.130 -23.946 1.00 0.00 C ATOM 3674 C HIS C 134 59.344 -19.105 -24.982 1.00 0.00 C ATOM 3675 O HIS C 134 58.550 -20.043 -25.065 1.00 0.00 O ATOM 3676 CB HIS C 134 61.838 -19.349 -24.650 1.00 0.00 C ATOM 3677 CG HIS C 134 61.927 -20.629 -25.449 1.00 0.00 C ATOM 3678 ND1 HIS C 134 62.427 -21.833 -24.996 1.00 0.00 N ATOM 3679 CD2 HIS C 134 61.559 -20.815 -26.759 1.00 0.00 C ATOM 3680 CE1 HIS C 134 62.362 -22.719 -26.004 1.00 0.00 C ATOM 3681 NE2 HIS C 134 61.825 -22.146 -27.091 1.00 0.00 N ATOM 0 H HIS C 134 59.678 -20.943 -23.340 1.00 0.00 H new ATOM 0 HA HIS C 134 60.501 -18.170 -23.430 1.00 0.00 H new ATOM 0 HB2 HIS C 134 62.029 -18.506 -25.314 1.00 0.00 H new ATOM 0 HB3 HIS C 134 62.628 -19.348 -23.899 1.00 0.00 H new ATOM 0 HD2 HIS C 134 61.139 -20.067 -27.415 1.00 0.00 H new ATOM 0 HE1 HIS C 134 62.694 -23.745 -25.947 1.00 0.00 H new ATOM 0 HE2 HIS C 134 61.645 -22.596 -27.989 1.00 0.00 H new ATOM 3689 N TRP C 135 59.292 -18.048 -25.797 1.00 0.00 N ATOM 3690 CA TRP C 135 58.333 -17.864 -26.896 1.00 0.00 C ATOM 3691 C TRP C 135 59.042 -17.996 -28.251 1.00 0.00 C ATOM 3692 O TRP C 135 60.271 -17.920 -28.324 1.00 0.00 O ATOM 3693 CB TRP C 135 57.677 -16.476 -26.784 1.00 0.00 C ATOM 3694 CG TRP C 135 56.516 -16.349 -25.848 1.00 0.00 C ATOM 3695 CD1 TRP C 135 56.404 -16.917 -24.626 1.00 0.00 C ATOM 3696 CD2 TRP C 135 55.270 -15.611 -26.055 1.00 0.00 C ATOM 3697 NE1 TRP C 135 55.189 -16.580 -24.069 1.00 0.00 N ATOM 3698 CE2 TRP C 135 54.444 -15.783 -24.906 1.00 0.00 C ATOM 3699 CE3 TRP C 135 54.745 -14.818 -27.101 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 53.172 -15.209 -24.798 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 53.459 -14.249 -27.013 1.00 0.00 C ATOM 3702 CH2 TRP C 135 52.670 -14.445 -25.865 1.00 0.00 C ATOM 0 H TRP C 135 59.940 -17.266 -25.708 1.00 0.00 H new ATOM 0 HA TRP C 135 57.565 -18.635 -26.826 1.00 0.00 H new ATOM 0 HB2 TRP C 135 58.442 -15.763 -26.475 1.00 0.00 H new ATOM 0 HB3 TRP C 135 57.346 -16.176 -27.778 1.00 0.00 H new ATOM 0 HD1 TRP C 135 57.152 -17.540 -24.158 1.00 0.00 H new ATOM 0 HE1 TRP C 135 54.880 -16.885 -23.146 1.00 0.00 H new ATOM 0 HE3 TRP C 135 55.341 -14.645 -27.985 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 52.583 -15.352 -23.904 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 53.076 -13.658 -27.832 1.00 0.00 H new ATOM 0 HH2 TRP C 135 51.683 -14.010 -25.804 1.00 0.00 H new ATOM 3713 N ALA C 136 58.275 -18.123 -29.339 1.00 0.00 N ATOM 3714 CA ALA C 136 58.806 -18.218 -30.707 1.00 0.00 C ATOM 3715 C ALA C 136 59.833 -17.123 -31.057 1.00 0.00 C ATOM 3716 O ALA C 136 60.821 -17.375 -31.754 1.00 0.00 O ATOM 3717 CB ALA C 136 57.615 -18.174 -31.663 1.00 0.00 C ATOM 0 H ALA C 136 57.257 -18.163 -29.296 1.00 0.00 H new ATOM 0 HA ALA C 136 59.358 -19.153 -30.797 1.00 0.00 H new ATOM 0 HB1 ALA C 136 57.971 -18.242 -32.691 1.00 0.00 H new ATOM 0 HB2 ALA C 136 56.949 -19.011 -31.453 1.00 0.00 H new ATOM 0 HB3 ALA C 136 57.074 -17.237 -31.528 1.00 0.00 H new ATOM 3723 N LYS C 137 59.612 -15.914 -30.525 1.00 0.00 N ATOM 3724 CA LYS C 137 60.444 -14.709 -30.670 1.00 0.00 C ATOM 3725 C LYS C 137 61.914 -14.921 -30.251 1.00 0.00 C ATOM 3726 O LYS C 137 62.785 -14.165 -30.677 1.00 0.00 O ATOM 3727 CB LYS C 137 59.799 -13.558 -29.864 1.00 0.00 C ATOM 3728 CG LYS C 137 58.494 -12.958 -30.436 1.00 0.00 C ATOM 3729 CD LYS C 137 57.282 -13.908 -30.540 1.00 0.00 C ATOM 3730 CE LYS C 137 56.004 -13.128 -30.879 1.00 0.00 C ATOM 3731 NZ LYS C 137 54.826 -14.023 -31.048 1.00 0.00 N1+ ATOM 0 H LYS C 137 58.793 -15.738 -29.943 1.00 0.00 H new ATOM 0 HA LYS C 137 60.480 -14.457 -31.730 1.00 0.00 H new ATOM 0 HB2 LYS C 137 59.594 -13.921 -28.857 1.00 0.00 H new ATOM 0 HB3 LYS C 137 60.531 -12.755 -29.771 1.00 0.00 H new ATOM 0 HG2 LYS C 137 58.209 -12.109 -29.815 1.00 0.00 H new ATOM 0 HG3 LYS C 137 58.707 -12.567 -31.431 1.00 0.00 H new ATOM 0 HD2 LYS C 137 57.469 -14.660 -31.307 1.00 0.00 H new ATOM 0 HD3 LYS C 137 57.149 -14.440 -29.598 1.00 0.00 H new ATOM 0 HE2 LYS C 137 55.800 -12.407 -30.087 1.00 0.00 H new ATOM 0 HE3 LYS C 137 56.160 -12.559 -31.796 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 53.987 -13.453 -31.276 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 55.008 -14.695 -31.821 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 54.659 -14.548 -30.166 1.00 0.00 H new ATOM 3745 N ASP C 138 62.186 -15.944 -29.439 1.00 0.00 N ATOM 3746 CA ASP C 138 63.500 -16.330 -28.916 1.00 0.00 C ATOM 3747 C ASP C 138 63.800 -17.840 -29.086 1.00 0.00 C ATOM 3748 O ASP C 138 64.686 -18.378 -28.417 1.00 0.00 O ATOM 3749 CB ASP C 138 63.520 -15.908 -27.440 1.00 0.00 C ATOM 3750 CG ASP C 138 64.939 -15.796 -26.850 1.00 0.00 C ATOM 3751 OD1 ASP C 138 65.824 -15.179 -27.492 1.00 0.00 O1- ATOM 3752 OD2 ASP C 138 65.162 -16.271 -25.710 1.00 0.00 O ATOM 0 H ASP C 138 61.448 -16.565 -29.107 1.00 0.00 H new ATOM 0 HA ASP C 138 64.287 -15.831 -29.481 1.00 0.00 H new ATOM 0 HB2 ASP C 138 63.016 -14.947 -27.339 1.00 0.00 H new ATOM 0 HB3 ASP C 138 62.949 -16.630 -26.856 1.00 0.00 H new ATOM 3757 N CYS C 139 63.051 -18.543 -29.952 1.00 0.00 N ATOM 3758 CA CYS C 139 63.168 -19.988 -30.179 1.00 0.00 C ATOM 3759 C CYS C 139 64.607 -20.481 -30.521 1.00 0.00 C ATOM 3760 O CYS C 139 65.190 -20.036 -31.521 1.00 0.00 O ATOM 3761 CB CYS C 139 62.130 -20.332 -31.245 1.00 0.00 C ATOM 3762 SG CYS C 139 62.285 -22.054 -31.770 1.00 0.00 S ATOM 0 H CYS C 139 62.330 -18.108 -30.527 1.00 0.00 H new ATOM 0 HA CYS C 139 62.969 -20.527 -29.252 1.00 0.00 H new ATOM 0 HB2 CYS C 139 61.128 -20.157 -30.852 1.00 0.00 H new ATOM 0 HB3 CYS C 139 62.255 -19.674 -32.105 1.00 0.00 H new ATOM 0 HG CYS C 139 62.324 -22.110 -33.068 1.00 0.00 H new ATOM 3767 N PRO C 140 65.194 -21.419 -29.737 1.00 0.00 N ATOM 3768 CA PRO C 140 66.555 -21.911 -29.967 1.00 0.00 C ATOM 3769 C PRO C 140 66.675 -22.822 -31.200 1.00 0.00 C ATOM 3770 O PRO C 140 67.788 -23.066 -31.673 1.00 0.00 O ATOM 3771 CB PRO C 140 66.948 -22.641 -28.680 1.00 0.00 C ATOM 3772 CG PRO C 140 65.619 -23.183 -28.168 1.00 0.00 C ATOM 3773 CD PRO C 140 64.618 -22.107 -28.584 1.00 0.00 C ATOM 0 HA PRO C 140 67.227 -21.082 -30.188 1.00 0.00 H new ATOM 0 HB2 PRO C 140 67.662 -23.442 -28.873 1.00 0.00 H new ATOM 0 HB3 PRO C 140 67.412 -21.967 -27.960 1.00 0.00 H new ATOM 0 HG2 PRO C 140 65.380 -24.149 -28.613 1.00 0.00 H new ATOM 0 HG3 PRO C 140 65.632 -23.325 -27.087 1.00 0.00 H new ATOM 0 HD2 PRO C 140 63.656 -22.552 -28.840 1.00 0.00 H new ATOM 0 HD3 PRO C 140 64.439 -21.409 -27.767 1.00 0.00 H new