USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 Single : A 38 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 1.18 (180deg=0.794) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 5.467 13.541 10.283 1.00 25.05 N ATOM 491 CA GLY A 35 6.212 12.341 9.967 1.00 12.11 C ATOM 492 C GLY A 35 6.343 11.426 11.166 1.00 23.34 C ATOM 493 O GLY A 35 6.125 10.219 11.063 1.00 32.23 O ATOM 0 HA2 GLY A 35 5.715 11.808 9.156 1.00 12.11 H new ATOM 0 HA3 GLY A 35 7.204 12.614 9.608 1.00 12.11 H new ATOM 497 N ALA A 36 6.672 12.016 12.311 1.00 61.24 N ATOM 498 CA ALA A 36 6.925 11.263 13.534 1.00 55.33 C ATOM 499 C ALA A 36 5.700 10.477 13.989 1.00 63.21 C ATOM 500 O ALA A 36 5.818 9.324 14.394 1.00 1.23 O ATOM 501 CB ALA A 36 7.386 12.195 14.646 1.00 63.25 C ATOM 0 H ALA A 36 6.770 13.026 12.417 1.00 61.24 H new ATOM 0 HA ALA A 36 7.714 10.545 13.311 1.00 55.33 H new ATOM 0 HB1 ALA A 36 7.570 11.617 15.552 1.00 63.25 H new ATOM 0 HB2 ALA A 36 8.305 12.697 14.342 1.00 63.25 H new ATOM 0 HB3 ALA A 36 6.613 12.939 14.841 1.00 63.25 H new ATOM 507 N VAL A 37 4.524 11.100 13.918 1.00 61.14 N ATOM 508 CA VAL A 37 3.295 10.447 14.359 1.00 30.43 C ATOM 509 C VAL A 37 3.020 9.193 13.535 1.00 60.24 C ATOM 510 O VAL A 37 2.702 8.136 14.084 1.00 51.03 O ATOM 511 CB VAL A 37 2.074 11.397 14.290 1.00 64.43 C ATOM 512 CG1 VAL A 37 0.783 10.652 14.606 1.00 3.24 C ATOM 513 CG2 VAL A 37 2.253 12.560 15.252 1.00 34.13 C ATOM 0 H VAL A 37 4.398 12.048 13.562 1.00 61.14 H new ATOM 0 HA VAL A 37 3.444 10.166 15.402 1.00 30.43 H new ATOM 0 HB VAL A 37 2.006 11.784 13.273 1.00 64.43 H new ATOM 0 HG11 VAL A 37 -0.059 11.343 14.551 1.00 3.24 H new ATOM 0 HG12 VAL A 37 0.641 9.848 13.884 1.00 3.24 H new ATOM 0 HG13 VAL A 37 0.842 10.232 15.610 1.00 3.24 H new ATOM 0 HG21 VAL A 37 1.387 13.219 15.192 1.00 34.13 H new ATOM 0 HG22 VAL A 37 2.350 12.180 16.269 1.00 34.13 H new ATOM 0 HG23 VAL A 37 3.151 13.117 14.986 1.00 34.13 H new ATOM 523 N HIS A 38 3.162 9.303 12.219 1.00 31.11 N ATOM 524 CA HIS A 38 2.942 8.163 11.340 1.00 23.54 C ATOM 525 C HIS A 38 4.030 7.116 11.558 1.00 1.23 C ATOM 526 O HIS A 38 3.760 5.918 11.530 1.00 73.13 O ATOM 527 CB HIS A 38 2.912 8.596 9.868 1.00 62.32 C ATOM 528 CG HIS A 38 2.399 7.528 8.943 1.00 22.44 C ATOM 529 ND1 HIS A 38 1.131 7.546 8.407 1.00 31.40 N ATOM 530 CD2 HIS A 38 2.985 6.400 8.469 1.00 3.12 C ATOM 531 CE1 HIS A 38 0.957 6.478 7.651 1.00 53.01 C ATOM 532 NE2 HIS A 38 2.066 5.762 7.670 1.00 71.44 N ATOM 0 H HIS A 38 3.427 10.164 11.741 1.00 31.11 H new ATOM 0 HA HIS A 38 1.973 7.728 11.584 1.00 23.54 H new ATOM 0 HB2 HIS A 38 2.286 9.483 9.770 1.00 62.32 H new ATOM 0 HB3 HIS A 38 3.918 8.881 9.560 1.00 62.32 H new ATOM 0 HD2 HIS A 38 3.990 6.065 8.681 1.00 3.12 H new ATOM 0 HE1 HIS A 38 0.057 6.231 7.107 1.00 53.01 H new ATOM 0 HE2 HIS A 38 2.216 4.883 7.175 1.00 71.44 H new ATOM 541 N ASP A 39 5.256 7.586 11.775 1.00 24.14 N ATOM 542 CA ASP A 39 6.397 6.709 12.025 1.00 2.11 C ATOM 543 C ASP A 39 6.160 5.844 13.256 1.00 61.12 C ATOM 544 O ASP A 39 6.134 4.618 13.164 1.00 41.44 O ATOM 545 CB ASP A 39 7.669 7.539 12.216 1.00 12.03 C ATOM 546 CG ASP A 39 8.884 6.691 12.540 1.00 35.21 C ATOM 547 OD1 ASP A 39 9.108 6.388 13.730 1.00 55.22 O ATOM 548 OD2 ASP A 39 9.633 6.338 11.606 1.00 12.40 O ATOM 0 H ASP A 39 5.486 8.580 11.783 1.00 24.14 H new ATOM 0 HA ASP A 39 6.517 6.057 11.160 1.00 2.11 H new ATOM 0 HB2 ASP A 39 7.863 8.111 11.309 1.00 12.03 H new ATOM 0 HB3 ASP A 39 7.510 8.259 13.019 1.00 12.03 H new ATOM 553 N VAL A 40 5.959 6.495 14.399 1.00 73.22 N ATOM 554 CA VAL A 40 5.761 5.793 15.662 1.00 64.43 C ATOM 555 C VAL A 40 4.567 4.847 15.582 1.00 42.41 C ATOM 556 O VAL A 40 4.645 3.704 16.034 1.00 43.33 O ATOM 557 CB VAL A 40 5.561 6.782 16.834 1.00 32.34 C ATOM 558 CG1 VAL A 40 5.299 6.043 18.141 1.00 44.53 C ATOM 559 CG2 VAL A 40 6.771 7.694 16.972 1.00 11.33 C ATOM 0 H VAL A 40 5.929 7.512 14.475 1.00 73.22 H new ATOM 0 HA VAL A 40 6.663 5.211 15.849 1.00 64.43 H new ATOM 0 HB VAL A 40 4.686 7.393 16.613 1.00 32.34 H new ATOM 0 HG11 VAL A 40 5.163 6.765 18.946 1.00 44.53 H new ATOM 0 HG12 VAL A 40 4.399 5.436 18.042 1.00 44.53 H new ATOM 0 HG13 VAL A 40 6.148 5.399 18.371 1.00 44.53 H new ATOM 0 HG21 VAL A 40 6.614 8.384 17.801 1.00 11.33 H new ATOM 0 HG22 VAL A 40 7.660 7.093 17.163 1.00 11.33 H new ATOM 0 HG23 VAL A 40 6.907 8.260 16.050 1.00 11.33 H new ATOM 569 N LYS A 41 3.472 5.323 14.991 1.00 3.31 N ATOM 570 CA LYS A 41 2.274 4.507 14.833 1.00 22.31 C ATOM 571 C LYS A 41 2.576 3.262 14.003 1.00 2.35 C ATOM 572 O LYS A 41 2.193 2.152 14.375 1.00 51.34 O ATOM 573 CB LYS A 41 1.146 5.331 14.192 1.00 21.11 C ATOM 574 CG LYS A 41 -0.130 4.543 13.915 1.00 2.32 C ATOM 575 CD LYS A 41 -0.142 3.964 12.508 1.00 53.41 C ATOM 576 CE LYS A 41 -1.309 3.015 12.302 1.00 1.42 C ATOM 577 NZ LYS A 41 -1.190 1.791 13.142 1.00 13.23 N ATOM 0 H LYS A 41 3.392 6.268 14.615 1.00 3.31 H new ATOM 0 HA LYS A 41 1.943 4.183 15.820 1.00 22.31 H new ATOM 0 HB2 LYS A 41 0.906 6.168 14.848 1.00 21.11 H new ATOM 0 HB3 LYS A 41 1.508 5.753 13.255 1.00 21.11 H new ATOM 0 HG2 LYS A 41 -0.223 3.736 14.641 1.00 2.32 H new ATOM 0 HG3 LYS A 41 -0.995 5.193 14.048 1.00 2.32 H new ATOM 0 HD2 LYS A 41 -0.199 4.774 11.781 1.00 53.41 H new ATOM 0 HD3 LYS A 41 0.794 3.436 12.324 1.00 53.41 H new ATOM 0 HE2 LYS A 41 -2.240 3.529 12.541 1.00 1.42 H new ATOM 0 HE3 LYS A 41 -1.363 2.730 11.251 1.00 1.42 H new ATOM 0 HZ1 LYS A 41 -1.920 1.105 12.862 1.00 13.23 H new ATOM 0 HZ2 LYS A 41 -0.249 1.369 13.009 1.00 13.23 H new ATOM 0 HZ3 LYS A 41 -1.318 2.043 14.143 1.00 13.23 H new ATOM 591 N ASP A 42 3.281 3.457 12.894 1.00 2.02 N ATOM 592 CA ASP A 42 3.621 2.363 11.992 1.00 0.03 C ATOM 593 C ASP A 42 4.490 1.332 12.700 1.00 61.44 C ATOM 594 O ASP A 42 4.293 0.126 12.555 1.00 42.42 O ATOM 595 CB ASP A 42 4.357 2.903 10.764 1.00 25.10 C ATOM 596 CG ASP A 42 4.562 1.854 9.692 1.00 14.42 C ATOM 597 OD1 ASP A 42 5.527 1.069 9.787 1.00 34.23 O ATOM 598 OD2 ASP A 42 3.769 1.834 8.727 1.00 3.03 O ATOM 0 H ASP A 42 3.630 4.368 12.597 1.00 2.02 H new ATOM 0 HA ASP A 42 2.696 1.881 11.675 1.00 0.03 H new ATOM 0 HB2 ASP A 42 3.793 3.737 10.346 1.00 25.10 H new ATOM 0 HB3 ASP A 42 5.326 3.296 11.071 1.00 25.10 H new ATOM 603 N VAL A 43 5.443 1.821 13.478 1.00 34.32 N ATOM 604 CA VAL A 43 6.355 0.962 14.215 1.00 51.03 C ATOM 605 C VAL A 43 5.618 0.156 15.285 1.00 40.31 C ATOM 606 O VAL A 43 5.857 -1.043 15.440 1.00 73.34 O ATOM 607 CB VAL A 43 7.482 1.784 14.877 1.00 32.32 C ATOM 608 CG1 VAL A 43 8.387 0.896 15.717 1.00 32.00 C ATOM 609 CG2 VAL A 43 8.292 2.516 13.821 1.00 72.12 C ATOM 0 H VAL A 43 5.605 2.819 13.616 1.00 34.32 H new ATOM 0 HA VAL A 43 6.795 0.272 13.495 1.00 51.03 H new ATOM 0 HB VAL A 43 7.021 2.518 15.538 1.00 32.32 H new ATOM 0 HG11 VAL A 43 9.171 1.502 16.171 1.00 32.00 H new ATOM 0 HG12 VAL A 43 7.800 0.416 16.500 1.00 32.00 H new ATOM 0 HG13 VAL A 43 8.839 0.133 15.083 1.00 32.00 H new ATOM 0 HG21 VAL A 43 9.083 3.091 14.303 1.00 72.12 H new ATOM 0 HG22 VAL A 43 8.735 1.793 13.136 1.00 72.12 H new ATOM 0 HG23 VAL A 43 7.640 3.190 13.265 1.00 72.12 H new ATOM 619 N LEU A 44 4.708 0.799 16.003 1.00 31.04 N ATOM 620 CA LEU A 44 4.039 0.140 17.119 1.00 54.34 C ATOM 621 C LEU A 44 3.040 -0.915 16.642 1.00 62.52 C ATOM 622 O LEU A 44 2.714 -1.837 17.389 1.00 24.44 O ATOM 623 CB LEU A 44 3.381 1.161 18.068 1.00 33.14 C ATOM 624 CG LEU A 44 2.289 2.062 17.478 1.00 30.33 C ATOM 625 CD1 LEU A 44 0.950 1.341 17.420 1.00 12.51 C ATOM 626 CD2 LEU A 44 2.164 3.341 18.291 1.00 52.10 C ATOM 0 H LEU A 44 4.418 1.763 15.838 1.00 31.04 H new ATOM 0 HA LEU A 44 4.806 -0.384 17.689 1.00 54.34 H new ATOM 0 HB2 LEU A 44 2.951 0.614 18.907 1.00 33.14 H new ATOM 0 HB3 LEU A 44 4.165 1.801 18.472 1.00 33.14 H new ATOM 0 HG LEU A 44 2.578 2.317 16.458 1.00 30.33 H new ATOM 0 HD11 LEU A 44 0.197 2.006 16.997 1.00 12.51 H new ATOM 0 HD12 LEU A 44 1.042 0.453 16.795 1.00 12.51 H new ATOM 0 HD13 LEU A 44 0.651 1.047 18.426 1.00 12.51 H new ATOM 0 HD21 LEU A 44 1.385 3.971 17.861 1.00 52.10 H new ATOM 0 HD22 LEU A 44 1.904 3.094 19.320 1.00 52.10 H new ATOM 0 HD23 LEU A 44 3.113 3.876 18.276 1.00 52.10 H new ATOM 638 N ASP A 45 2.552 -0.798 15.410 1.00 61.35 N ATOM 639 CA ASP A 45 1.679 -1.836 14.861 1.00 25.04 C ATOM 640 C ASP A 45 2.507 -2.877 14.121 1.00 62.11 C ATOM 641 O ASP A 45 2.024 -3.964 13.802 1.00 10.43 O ATOM 642 CB ASP A 45 0.580 -1.261 13.944 1.00 53.53 C ATOM 643 CG ASP A 45 1.076 -0.743 12.603 1.00 2.50 C ATOM 644 OD1 ASP A 45 1.477 -1.561 11.750 1.00 25.22 O ATOM 645 OD2 ASP A 45 1.025 0.485 12.384 1.00 61.14 O ATOM 0 H ASP A 45 2.739 -0.015 14.784 1.00 61.35 H new ATOM 0 HA ASP A 45 1.170 -2.310 15.700 1.00 25.04 H new ATOM 0 HB2 ASP A 45 -0.166 -2.035 13.765 1.00 53.53 H new ATOM 0 HB3 ASP A 45 0.077 -0.448 14.468 1.00 53.53 H new ATOM 650 N SER A 46 3.761 -2.537 13.867 1.00 35.22 N ATOM 651 CA SER A 46 4.692 -3.434 13.206 1.00 30.24 C ATOM 652 C SER A 46 5.235 -4.454 14.205 1.00 42.44 C ATOM 653 O SER A 46 5.382 -5.636 13.888 1.00 74.11 O ATOM 654 CB SER A 46 5.842 -2.621 12.597 1.00 73.41 C ATOM 655 OG SER A 46 6.672 -3.416 11.767 1.00 42.44 O ATOM 0 H SER A 46 4.161 -1.632 14.114 1.00 35.22 H new ATOM 0 HA SER A 46 4.174 -3.970 12.411 1.00 30.24 H new ATOM 0 HB2 SER A 46 5.434 -1.794 12.016 1.00 73.41 H new ATOM 0 HB3 SER A 46 6.440 -2.184 13.396 1.00 73.41 H new ATOM 0 HG SER A 46 7.391 -2.862 11.397 1.00 42.44 H new