USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 163 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 34 CYS SG : rot 154:sc= 0.328 USER MOD Set 1.2: A 37 CYS SG : rot -36:sc= -5.61! USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= -3.57! C(o=-10!,f=-7.7!) USER MOD Set 1.4: A 48 CYS SG : rot 29:sc= 1.83 USER MOD Set 1.5: A 51 CYS SG : rot -51:sc= -1.26 USER MOD Set 1.6: A 53 SER OG : rot -102:sc= 0.566 USER MOD Single : A 31 SER OG : rot -29:sc= 0.103 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -43:sc= 0.344 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.86 K(o=-0.86,f=-4!) USER MOD Single : A 46 ASN : amide:sc= -0.193 K(o=-0.19,f=-1.5) USER MOD Single : A 47 LYS NZ :NH3+ -106:sc= -1.01 (180deg=-3.37!) USER MOD Single : A 50 SER OG : rot -160:sc= 0 USER MOD Single : A 52 MET CE :methyl 160:sc= -0.913 (180deg=-1.36) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.576 6.143 -6.047 1.00 0.00 N ATOM 394 CA SER A 31 1.014 4.812 -5.848 1.00 0.00 C ATOM 395 C SER A 31 2.118 3.786 -5.610 1.00 0.00 C ATOM 396 O SER A 31 3.302 4.084 -5.771 1.00 0.00 O ATOM 397 CB SER A 31 0.175 4.403 -7.060 1.00 0.00 C ATOM 398 OG SER A 31 0.930 4.489 -8.256 1.00 0.00 O ATOM 0 HA SER A 31 0.374 4.843 -4.966 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.188 3.384 -6.928 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.702 5.046 -7.133 1.00 0.00 H new ATOM 0 HG SER A 31 1.611 5.187 -8.163 1.00 0.00 H new ATOM 404 N TRP A 32 1.722 2.578 -5.227 1.00 0.00 N ATOM 405 CA TRP A 32 2.677 1.507 -4.967 1.00 0.00 C ATOM 406 C TRP A 32 2.235 0.209 -5.633 1.00 0.00 C ATOM 407 O TRP A 32 1.080 -0.197 -5.514 1.00 0.00 O ATOM 408 CB TRP A 32 2.836 1.293 -3.461 1.00 0.00 C ATOM 409 CG TRP A 32 1.532 1.113 -2.745 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.662 2.096 -2.368 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.952 -0.124 -2.319 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.425 1.544 -1.733 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.271 0.183 -1.691 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.345 -1.462 -2.409 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.101 -0.799 -1.156 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.521 -2.436 -1.877 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.691 -2.101 -1.258 1.00 0.00 C ATOM 0 H TRP A 32 0.746 2.315 -5.090 1.00 0.00 H new ATOM 0 HA TRP A 32 3.638 1.801 -5.389 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.460 0.416 -3.290 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.362 2.147 -3.034 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.807 3.152 -2.543 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.217 2.063 -1.355 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.276 -1.730 -2.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.035 -0.542 -0.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.816 -3.473 -1.939 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.314 -2.885 -0.854 1.00 0.00 H new ATOM 428 N GLU A 33 3.162 -0.436 -6.335 1.00 0.00 N ATOM 429 CA GLU A 33 2.865 -1.688 -7.021 1.00 0.00 C ATOM 430 C GLU A 33 2.747 -2.839 -6.025 1.00 0.00 C ATOM 431 O GLU A 33 3.702 -3.164 -5.318 1.00 0.00 O ATOM 432 CB GLU A 33 3.951 -2.001 -8.052 1.00 0.00 C ATOM 433 CG GLU A 33 3.702 -3.282 -8.829 1.00 0.00 C ATOM 434 CD GLU A 33 4.950 -3.797 -9.520 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.988 -3.943 -8.841 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.888 -4.054 -10.741 1.00 0.00 O ATOM 0 H GLU A 33 4.123 -0.113 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 33 1.910 -1.574 -7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.025 -1.170 -8.753 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.912 -2.076 -7.543 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.325 -4.047 -8.150 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.925 -3.106 -9.573 1.00 0.00 H new ATOM 443 N CYS A 34 1.570 -3.453 -5.975 1.00 0.00 N ATOM 444 CA CYS A 34 1.325 -4.566 -5.067 1.00 0.00 C ATOM 445 C CYS A 34 2.267 -5.729 -5.366 1.00 0.00 C ATOM 446 O CYS A 34 2.837 -5.816 -6.453 1.00 0.00 O ATOM 447 CB CYS A 34 -0.128 -5.032 -5.178 1.00 0.00 C ATOM 448 SG CYS A 34 -0.577 -6.355 -4.008 1.00 0.00 S ATOM 0 H CYS A 34 0.770 -3.198 -6.554 1.00 0.00 H new ATOM 0 HA CYS A 34 1.512 -4.221 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.786 -4.178 -5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.309 -5.383 -6.194 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.854 -6.309 -3.770 1.00 0.00 H new ATOM 453 N SER A 35 2.426 -6.620 -4.392 1.00 0.00 N ATOM 454 CA SER A 35 3.302 -7.775 -4.548 1.00 0.00 C ATOM 455 C SER A 35 2.488 -9.051 -4.741 1.00 0.00 C ATOM 456 O SER A 35 2.923 -9.982 -5.419 1.00 0.00 O ATOM 457 CB SER A 35 4.215 -7.918 -3.329 1.00 0.00 C ATOM 458 OG SER A 35 5.028 -9.074 -3.434 1.00 0.00 O ATOM 0 H SER A 35 1.959 -6.564 -3.487 1.00 0.00 H new ATOM 0 HA SER A 35 3.915 -7.618 -5.435 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.845 -7.033 -3.237 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.611 -7.975 -2.423 1.00 0.00 H new ATOM 0 HG SER A 35 5.603 -9.142 -2.644 1.00 0.00 H new ATOM 464 N VAL A 36 1.303 -9.087 -4.140 1.00 0.00 N ATOM 465 CA VAL A 36 0.427 -10.247 -4.245 1.00 0.00 C ATOM 466 C VAL A 36 -0.220 -10.324 -5.623 1.00 0.00 C ATOM 467 O VAL A 36 -0.034 -11.296 -6.356 1.00 0.00 O ATOM 468 CB VAL A 36 -0.678 -10.215 -3.172 1.00 0.00 C ATOM 469 CG1 VAL A 36 -1.818 -11.148 -3.552 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.109 -10.582 -1.810 1.00 0.00 C ATOM 0 H VAL A 36 0.928 -8.325 -3.575 1.00 0.00 H new ATOM 0 HA VAL A 36 1.049 -11.128 -4.089 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.074 -9.201 -3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.589 -11.112 -2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.242 -10.834 -4.506 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.440 -12.167 -3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.904 -10.554 -1.064 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.315 -11.585 -1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.670 -9.870 -1.537 1.00 0.00 H new ATOM 480 N CYS A 37 -0.982 -9.292 -5.972 1.00 0.00 N ATOM 481 CA CYS A 37 -1.658 -9.241 -7.262 1.00 0.00 C ATOM 482 C CYS A 37 -0.996 -8.220 -8.183 1.00 0.00 C ATOM 483 O CYS A 37 -1.141 -8.283 -9.404 1.00 0.00 O ATOM 484 CB CYS A 37 -3.135 -8.892 -7.075 1.00 0.00 C ATOM 485 SG CYS A 37 -3.428 -7.205 -6.453 1.00 0.00 S ATOM 0 H CYS A 37 -1.146 -8.479 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.580 -10.226 -7.723 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.649 -9.010 -8.029 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.581 -9.606 -6.382 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.496 -6.888 -5.604 1.00 0.00 H new ATOM 490 N CYS A 38 -0.269 -7.280 -7.589 1.00 0.00 N ATOM 491 CA CYS A 38 0.416 -6.244 -8.355 1.00 0.00 C ATOM 492 C CYS A 38 -0.588 -5.327 -9.046 1.00 0.00 C ATOM 493 O CYS A 38 -0.403 -4.947 -10.203 1.00 0.00 O ATOM 494 CB CYS A 38 1.345 -6.877 -9.391 1.00 0.00 C ATOM 495 SG CYS A 38 2.550 -8.032 -8.695 1.00 0.00 S ATOM 0 H CYS A 38 -0.139 -7.214 -6.580 1.00 0.00 H new ATOM 0 HA CYS A 38 1.010 -5.647 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.742 -7.401 -10.132 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.879 -6.085 -9.917 1.00 0.00 H new ATOM 0 HG CYS A 38 3.046 -7.535 -7.601 1.00 0.00 H new ATOM 501 N VAL A 39 -1.651 -4.975 -8.330 1.00 0.00 N ATOM 502 CA VAL A 39 -2.685 -4.103 -8.875 1.00 0.00 C ATOM 503 C VAL A 39 -2.574 -2.695 -8.301 1.00 0.00 C ATOM 504 O VAL A 39 -2.168 -2.511 -7.153 1.00 0.00 O ATOM 505 CB VAL A 39 -4.094 -4.654 -8.586 1.00 0.00 C ATOM 506 CG1 VAL A 39 -5.157 -3.706 -9.118 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.256 -6.042 -9.187 1.00 0.00 C ATOM 0 H VAL A 39 -1.819 -5.280 -7.371 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.532 -4.066 -9.954 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.220 -4.734 -7.506 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.146 -4.112 -8.905 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.052 -2.734 -8.636 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.036 -3.592 -10.195 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.257 -6.416 -8.973 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.110 -5.991 -10.266 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.517 -6.715 -8.753 1.00 0.00 H new ATOM 517 N SER A 40 -2.938 -1.703 -9.107 1.00 0.00 N ATOM 518 CA SER A 40 -2.876 -0.309 -8.681 1.00 0.00 C ATOM 519 C SER A 40 -3.610 -0.113 -7.358 1.00 0.00 C ATOM 520 O SER A 40 -4.675 -0.686 -7.136 1.00 0.00 O ATOM 521 CB SER A 40 -3.480 0.601 -9.752 1.00 0.00 C ATOM 522 OG SER A 40 -4.874 0.380 -9.882 1.00 0.00 O ATOM 0 H SER A 40 -3.279 -1.838 -10.059 1.00 0.00 H new ATOM 0 HA SER A 40 -1.828 -0.044 -8.538 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.297 1.644 -9.493 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.989 0.419 -10.708 1.00 0.00 H new ATOM 0 HG SER A 40 -5.237 0.975 -10.571 1.00 0.00 H new ATOM 528 N ASN A 41 -3.030 0.701 -6.482 1.00 0.00 N ATOM 529 CA ASN A 41 -3.628 0.974 -5.180 1.00 0.00 C ATOM 530 C ASN A 41 -3.483 2.447 -4.813 1.00 0.00 C ATOM 531 O ASN A 41 -2.791 3.202 -5.494 1.00 0.00 O ATOM 532 CB ASN A 41 -2.976 0.102 -4.104 1.00 0.00 C ATOM 533 CG ASN A 41 -2.603 -1.274 -4.622 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.583 -1.986 -5.167 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -1.448 -1.691 -4.533 1.00 0.00 N flip ATOM 0 H ASN A 41 -2.147 1.183 -6.650 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.690 0.735 -5.238 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.082 0.600 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.660 -0.003 -3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.727 -1.109 -4.106 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.212 -2.618 -4.886 1.00 0.00 H new ATOM 542 N ASN A 42 -4.142 2.849 -3.730 1.00 0.00 N ATOM 543 CA ASN A 42 -4.087 4.232 -3.272 1.00 0.00 C ATOM 544 C ASN A 42 -2.916 4.443 -2.317 1.00 0.00 C ATOM 545 O ASN A 42 -2.843 3.816 -1.260 1.00 0.00 O ATOM 546 CB ASN A 42 -5.398 4.615 -2.582 1.00 0.00 C ATOM 547 CG ASN A 42 -6.610 4.346 -3.453 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.716 3.292 -4.080 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.531 5.302 -3.496 1.00 0.00 N ATOM 0 H ASN A 42 -4.720 2.237 -3.154 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.942 4.871 -4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.492 4.056 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.371 5.672 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.368 5.178 -4.065 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.401 6.160 -2.960 1.00 0.00 H new ATOM 556 N ALA A 43 -2.003 5.331 -2.696 1.00 0.00 N ATOM 557 CA ALA A 43 -0.837 5.626 -1.873 1.00 0.00 C ATOM 558 C ALA A 43 -1.208 5.681 -0.395 1.00 0.00 C ATOM 559 O ALA A 43 -0.497 5.143 0.453 1.00 0.00 O ATOM 560 CB ALA A 43 -0.202 6.939 -2.308 1.00 0.00 C ATOM 0 H ALA A 43 -2.048 5.859 -3.568 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.114 4.822 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.668 7.147 -1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.108 6.866 -3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.926 7.747 -2.201 1.00 0.00 H new ATOM 566 N GLU A 44 -2.325 6.335 -0.094 1.00 0.00 N ATOM 567 CA GLU A 44 -2.789 6.461 1.283 1.00 0.00 C ATOM 568 C GLU A 44 -3.242 5.110 1.830 1.00 0.00 C ATOM 569 O GLU A 44 -3.011 4.792 2.997 1.00 0.00 O ATOM 570 CB GLU A 44 -3.938 7.469 1.368 1.00 0.00 C ATOM 571 CG GLU A 44 -5.151 7.080 0.540 1.00 0.00 C ATOM 572 CD GLU A 44 -6.399 7.841 0.941 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.315 9.075 1.107 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.462 7.201 1.089 1.00 0.00 O ATOM 0 H GLU A 44 -2.925 6.786 -0.785 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.956 6.819 1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.239 7.577 2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.580 8.444 1.037 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.941 7.263 -0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.332 6.010 0.647 1.00 0.00 H new ATOM 581 N ASP A 45 -3.887 4.321 0.980 1.00 0.00 N ATOM 582 CA ASP A 45 -4.372 3.004 1.376 1.00 0.00 C ATOM 583 C ASP A 45 -3.222 2.121 1.849 1.00 0.00 C ATOM 584 O ASP A 45 -2.330 1.779 1.074 1.00 0.00 O ATOM 585 CB ASP A 45 -5.101 2.333 0.211 1.00 0.00 C ATOM 586 CG ASP A 45 -6.531 2.817 0.066 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.075 3.364 1.049 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.105 2.650 -1.030 1.00 0.00 O ATOM 0 H ASP A 45 -4.087 4.570 0.011 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.070 3.135 2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.559 2.529 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.099 1.253 0.359 1.00 0.00 H new ATOM 593 N ASN A 46 -3.249 1.756 3.127 1.00 0.00 N ATOM 594 CA ASN A 46 -2.207 0.914 3.704 1.00 0.00 C ATOM 595 C ASN A 46 -2.433 -0.552 3.346 1.00 0.00 C ATOM 596 O ASN A 46 -1.791 -1.444 3.901 1.00 0.00 O ATOM 597 CB ASN A 46 -2.172 1.080 5.224 1.00 0.00 C ATOM 598 CG ASN A 46 -0.879 0.571 5.831 1.00 0.00 C ATOM 599 OD1 ASN A 46 0.211 0.893 5.358 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.995 -0.229 6.885 1.00 0.00 N ATOM 0 H ASN A 46 -3.981 2.030 3.782 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.249 1.228 3.289 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.298 2.133 5.475 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.013 0.544 5.665 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.160 -0.603 7.336 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.919 -0.469 7.243 1.00 0.00 H new ATOM 607 N LYS A 47 -3.349 -0.794 2.415 1.00 0.00 N ATOM 608 CA LYS A 47 -3.659 -2.151 1.980 1.00 0.00 C ATOM 609 C LYS A 47 -4.112 -2.166 0.524 1.00 0.00 C ATOM 610 O LYS A 47 -4.283 -1.115 -0.095 1.00 0.00 O ATOM 611 CB LYS A 47 -4.748 -2.757 2.869 1.00 0.00 C ATOM 612 CG LYS A 47 -4.225 -3.289 4.193 1.00 0.00 C ATOM 613 CD LYS A 47 -5.250 -4.176 4.880 1.00 0.00 C ATOM 614 CE LYS A 47 -6.404 -3.361 5.444 1.00 0.00 C ATOM 615 NZ LYS A 47 -7.355 -2.937 4.379 1.00 0.00 N ATOM 0 H LYS A 47 -3.890 -0.067 1.947 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.752 -2.749 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.508 -2.001 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.237 -3.568 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.309 -3.854 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.968 -2.455 4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.633 -4.908 4.169 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.770 -4.733 5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.935 -3.951 6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.012 -2.480 5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.232 -1.922 4.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.167 -3.478 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.330 -3.115 4.694 1.00 0.00 H new ATOM 629 N CYS A 48 -4.304 -3.363 -0.019 1.00 0.00 N ATOM 630 CA CYS A 48 -4.738 -3.515 -1.403 1.00 0.00 C ATOM 631 C CYS A 48 -6.260 -3.580 -1.492 1.00 0.00 C ATOM 632 O CYS A 48 -6.949 -3.677 -0.476 1.00 0.00 O ATOM 633 CB CYS A 48 -4.127 -4.777 -2.015 1.00 0.00 C ATOM 634 SG CYS A 48 -3.981 -4.728 -3.830 1.00 0.00 S ATOM 0 H CYS A 48 -4.166 -4.243 0.478 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.395 -2.645 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.137 -4.933 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.736 -5.636 -1.733 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.842 -3.496 -4.221 1.00 0.00 H new ATOM 639 N VAL A 49 -6.779 -3.525 -2.715 1.00 0.00 N ATOM 640 CA VAL A 49 -8.218 -3.578 -2.938 1.00 0.00 C ATOM 641 C VAL A 49 -8.608 -4.830 -3.716 1.00 0.00 C ATOM 642 O VAL A 49 -9.761 -5.261 -3.682 1.00 0.00 O ATOM 643 CB VAL A 49 -8.714 -2.336 -3.702 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.265 -1.063 -3.002 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.222 -2.366 -5.141 1.00 0.00 C ATOM 0 H VAL A 49 -6.223 -3.444 -3.566 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.690 -3.603 -1.956 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.804 -2.349 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.625 -0.196 -3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.671 -1.041 -1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.176 -1.038 -2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.581 -1.481 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.132 -2.377 -5.153 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.600 -3.261 -5.636 1.00 0.00 H new ATOM 655 N SER A 50 -7.639 -5.410 -4.417 1.00 0.00 N ATOM 656 CA SER A 50 -7.881 -6.611 -5.207 1.00 0.00 C ATOM 657 C SER A 50 -7.603 -7.867 -4.386 1.00 0.00 C ATOM 658 O SER A 50 -8.320 -8.862 -4.489 1.00 0.00 O ATOM 659 CB SER A 50 -7.008 -6.606 -6.463 1.00 0.00 C ATOM 660 OG SER A 50 -7.448 -7.578 -7.395 1.00 0.00 O ATOM 0 H SER A 50 -6.679 -5.067 -4.454 1.00 0.00 H new ATOM 0 HA SER A 50 -8.930 -6.616 -5.502 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.034 -5.618 -6.924 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.971 -6.803 -6.190 1.00 0.00 H new ATOM 0 HG SER A 50 -6.723 -7.782 -8.022 1.00 0.00 H new ATOM 666 N CYS A 51 -6.556 -7.812 -3.570 1.00 0.00 N ATOM 667 CA CYS A 51 -6.180 -8.944 -2.730 1.00 0.00 C ATOM 668 C CYS A 51 -6.268 -8.577 -1.252 1.00 0.00 C ATOM 669 O CYS A 51 -6.094 -9.427 -0.380 1.00 0.00 O ATOM 670 CB CYS A 51 -4.762 -9.408 -3.069 1.00 0.00 C ATOM 671 SG CYS A 51 -3.472 -8.168 -2.725 1.00 0.00 S ATOM 0 H CYS A 51 -5.952 -6.996 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.878 -9.758 -2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.542 -10.313 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.721 -9.676 -4.125 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.802 -7.035 -3.271 1.00 0.00 H new ATOM 676 N MET A 52 -6.539 -7.304 -0.979 1.00 0.00 N ATOM 677 CA MET A 52 -6.651 -6.825 0.394 1.00 0.00 C ATOM 678 C MET A 52 -5.424 -7.220 1.210 1.00 0.00 C ATOM 679 O MET A 52 -5.538 -7.596 2.376 1.00 0.00 O ATOM 680 CB MET A 52 -7.916 -7.383 1.050 1.00 0.00 C ATOM 681 CG MET A 52 -9.165 -6.570 0.750 1.00 0.00 C ATOM 682 SD MET A 52 -9.190 -5.931 -0.936 1.00 0.00 S ATOM 683 CE MET A 52 -10.728 -5.013 -0.927 1.00 0.00 C ATOM 0 H MET A 52 -6.685 -6.587 -1.690 1.00 0.00 H new ATOM 0 HA MET A 52 -6.713 -5.737 0.369 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.069 -8.408 0.711 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.769 -7.423 2.129 1.00 0.00 H new ATOM 0 HG2 MET A 52 -10.046 -7.191 0.912 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.229 -5.738 1.451 1.00 0.00 H new ATOM 0 HE1 MET A 52 -10.723 -4.286 -1.739 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.563 -5.701 -1.061 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.836 -4.493 0.025 1.00 0.00 H new ATOM 693 N SER A 53 -4.252 -7.133 0.589 1.00 0.00 N ATOM 694 CA SER A 53 -3.005 -7.485 1.256 1.00 0.00 C ATOM 695 C SER A 53 -2.501 -6.327 2.112 1.00 0.00 C ATOM 696 O SER A 53 -3.108 -5.257 2.146 1.00 0.00 O ATOM 697 CB SER A 53 -1.942 -7.873 0.226 1.00 0.00 C ATOM 698 OG SER A 53 -1.549 -6.753 -0.547 1.00 0.00 O ATOM 0 H SER A 53 -4.140 -6.821 -0.376 1.00 0.00 H new ATOM 0 HA SER A 53 -3.198 -8.338 1.907 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.073 -8.291 0.735 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.333 -8.652 -0.429 1.00 0.00 H new ATOM 0 HG SER A 53 -1.988 -6.789 -1.422 1.00 0.00 H new ATOM 704 N GLU A 54 -1.386 -6.550 2.802 1.00 0.00 N ATOM 705 CA GLU A 54 -0.801 -5.526 3.659 1.00 0.00 C ATOM 706 C GLU A 54 0.305 -4.772 2.927 1.00 0.00 C ATOM 707 O GLU A 54 0.994 -5.330 2.073 1.00 0.00 O ATOM 708 CB GLU A 54 -0.244 -6.156 4.937 1.00 0.00 C ATOM 709 CG GLU A 54 1.019 -5.483 5.447 1.00 0.00 C ATOM 710 CD GLU A 54 1.253 -5.724 6.925 1.00 0.00 C ATOM 711 OE1 GLU A 54 1.061 -6.872 7.377 1.00 0.00 O ATOM 712 OE2 GLU A 54 1.628 -4.764 7.631 1.00 0.00 O ATOM 0 H GLU A 54 -0.871 -7.430 2.784 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.586 -4.818 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.007 -6.115 5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.035 -7.209 4.751 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.876 -5.852 4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.954 -4.411 5.264 1.00 0.00 H new ATOM 719 N LYS A 55 0.470 -3.498 3.267 1.00 0.00 N ATOM 720 CA LYS A 55 1.491 -2.665 2.644 1.00 0.00 C ATOM 721 C LYS A 55 2.816 -2.779 3.392 1.00 0.00 C ATOM 722 O LYS A 55 2.872 -2.705 4.619 1.00 0.00 O ATOM 723 CB LYS A 55 1.037 -1.204 2.611 1.00 0.00 C ATOM 724 CG LYS A 55 2.102 -0.247 2.104 1.00 0.00 C ATOM 725 CD LYS A 55 1.592 1.184 2.063 1.00 0.00 C ATOM 726 CE LYS A 55 2.610 2.120 1.429 1.00 0.00 C ATOM 727 NZ LYS A 55 2.440 3.523 1.898 1.00 0.00 N ATOM 0 H LYS A 55 -0.091 -3.020 3.972 1.00 0.00 H new ATOM 0 HA LYS A 55 1.638 -3.017 1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.154 -1.121 1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.738 -0.903 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.979 -0.303 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.419 -0.550 1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.660 1.223 1.500 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.367 1.521 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.617 1.777 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.510 2.085 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.152 4.130 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.488 3.860 1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.561 3.561 2.930 1.00 0.00 H new