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=-0.00276 X(o=-0.0028,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -126:sc= -0.236 (180deg=-0.431) USER MOD Single : A 46 SER OG : rot -86:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 4.270 14.159 9.935 1.00 63.54 N ATOM 491 CA GLY A 35 4.045 12.751 10.172 1.00 53.43 C ATOM 492 C GLY A 35 4.955 12.171 11.234 1.00 5.22 C ATOM 493 O GLY A 35 5.553 11.113 11.031 1.00 71.32 O ATOM 0 HA2 GLY A 35 3.007 12.601 10.471 1.00 53.43 H new ATOM 0 HA3 GLY A 35 4.191 12.205 9.240 1.00 53.43 H new ATOM 497 N ALA A 36 5.058 12.842 12.370 1.00 30.13 N ATOM 498 CA ALA A 36 5.844 12.317 13.477 1.00 53.21 C ATOM 499 C ALA A 36 5.158 11.084 14.052 1.00 33.14 C ATOM 500 O ALA A 36 5.801 10.079 14.356 1.00 31.24 O ATOM 501 CB ALA A 36 6.034 13.375 14.550 1.00 74.23 C ATOM 0 H ALA A 36 4.613 13.742 12.550 1.00 30.13 H new ATOM 0 HA ALA A 36 6.830 12.034 13.108 1.00 53.21 H new ATOM 0 HB1 ALA A 36 6.624 12.962 15.368 1.00 74.23 H new ATOM 0 HB2 ALA A 36 6.554 14.234 14.126 1.00 74.23 H new ATOM 0 HB3 ALA A 36 5.061 13.689 14.927 1.00 74.23 H new ATOM 507 N VAL A 37 3.836 11.161 14.168 1.00 12.12 N ATOM 508 CA VAL A 37 3.034 10.031 14.620 1.00 10.02 C ATOM 509 C VAL A 37 3.049 8.924 13.566 1.00 23.33 C ATOM 510 O VAL A 37 2.926 7.743 13.884 1.00 62.42 O ATOM 511 CB VAL A 37 1.575 10.461 14.902 1.00 62.40 C ATOM 512 CG1 VAL A 37 0.757 9.299 15.449 1.00 55.53 C ATOM 513 CG2 VAL A 37 1.540 11.637 15.866 1.00 21.53 C ATOM 0 H VAL A 37 3.296 11.999 13.954 1.00 12.12 H new ATOM 0 HA VAL A 37 3.469 9.658 15.547 1.00 10.02 H new ATOM 0 HB VAL A 37 1.129 10.773 13.958 1.00 62.40 H new ATOM 0 HG11 VAL A 37 -0.264 9.630 15.638 1.00 55.53 H new ATOM 0 HG12 VAL A 37 0.747 8.487 14.722 1.00 55.53 H new ATOM 0 HG13 VAL A 37 1.202 8.947 16.379 1.00 55.53 H new ATOM 0 HG21 VAL A 37 0.505 11.925 16.052 1.00 21.53 H new ATOM 0 HG22 VAL A 37 2.011 11.351 16.806 1.00 21.53 H new ATOM 0 HG23 VAL A 37 2.078 12.479 15.432 1.00 21.53 H new ATOM 523 N HIS A 38 3.229 9.328 12.311 1.00 63.42 N ATOM 524 CA HIS A 38 3.291 8.396 11.188 1.00 61.21 C ATOM 525 C HIS A 38 4.476 7.444 11.352 1.00 52.22 C ATOM 526 O HIS A 38 4.369 6.252 11.078 1.00 70.23 O ATOM 527 CB HIS A 38 3.406 9.187 9.871 1.00 10.43 C ATOM 528 CG HIS A 38 3.392 8.355 8.620 1.00 0.22 C ATOM 529 ND1 HIS A 38 2.272 8.197 7.838 1.00 72.22 N ATOM 530 CD2 HIS A 38 4.382 7.677 7.990 1.00 34.15 C ATOM 531 CE1 HIS A 38 2.569 7.456 6.789 1.00 33.11 C ATOM 532 NE2 HIS A 38 3.846 7.124 6.851 1.00 70.40 N ATOM 0 H HIS A 38 3.336 10.307 12.044 1.00 63.42 H new ATOM 0 HA HIS A 38 2.379 7.799 11.164 1.00 61.21 H new ATOM 0 HB2 HIS A 38 2.584 9.901 9.822 1.00 10.43 H new ATOM 0 HB3 HIS A 38 4.330 9.765 9.893 1.00 10.43 H new ATOM 0 HD2 HIS A 38 5.406 7.587 8.322 1.00 34.15 H new ATOM 0 HE1 HIS A 38 1.881 7.168 6.008 1.00 33.11 H new ATOM 0 HE2 HIS A 38 4.349 6.555 6.170 1.00 70.40 H new ATOM 541 N ASP A 39 5.599 7.973 11.825 1.00 54.02 N ATOM 542 CA ASP A 39 6.804 7.167 12.002 1.00 41.15 C ATOM 543 C ASP A 39 6.670 6.249 13.213 1.00 14.12 C ATOM 544 O ASP A 39 7.050 5.078 13.165 1.00 74.21 O ATOM 545 CB ASP A 39 8.036 8.061 12.163 1.00 32.03 C ATOM 546 CG ASP A 39 9.322 7.262 12.210 1.00 21.22 C ATOM 547 OD1 ASP A 39 9.856 6.924 11.132 1.00 53.31 O ATOM 548 OD2 ASP A 39 9.810 6.964 13.321 1.00 41.22 O ATOM 0 H ASP A 39 5.701 8.952 12.092 1.00 54.02 H new ATOM 0 HA ASP A 39 6.928 6.554 11.109 1.00 41.15 H new ATOM 0 HB2 ASP A 39 8.080 8.768 11.335 1.00 32.03 H new ATOM 0 HB3 ASP A 39 7.941 8.647 13.077 1.00 32.03 H new ATOM 553 N VAL A 40 6.120 6.789 14.296 1.00 53.01 N ATOM 554 CA VAL A 40 5.903 6.015 15.518 1.00 33.11 C ATOM 555 C VAL A 40 4.892 4.893 15.275 1.00 2.32 C ATOM 556 O VAL A 40 4.995 3.806 15.855 1.00 51.31 O ATOM 557 CB VAL A 40 5.408 6.919 16.671 1.00 61.22 C ATOM 558 CG1 VAL A 40 5.197 6.116 17.947 1.00 11.32 C ATOM 559 CG2 VAL A 40 6.390 8.052 16.918 1.00 40.40 C ATOM 0 H VAL A 40 5.815 7.761 14.354 1.00 53.01 H new ATOM 0 HA VAL A 40 6.860 5.578 15.804 1.00 33.11 H new ATOM 0 HB VAL A 40 4.449 7.344 16.375 1.00 61.22 H new ATOM 0 HG11 VAL A 40 4.849 6.778 18.740 1.00 11.32 H new ATOM 0 HG12 VAL A 40 4.453 5.340 17.770 1.00 11.32 H new ATOM 0 HG13 VAL A 40 6.138 5.655 18.246 1.00 11.32 H new ATOM 0 HG21 VAL A 40 6.026 8.678 17.733 1.00 40.40 H new ATOM 0 HG22 VAL A 40 7.363 7.639 17.185 1.00 40.40 H new ATOM 0 HG23 VAL A 40 6.487 8.653 16.014 1.00 40.40 H new ATOM 569 N LYS A 41 3.927 5.165 14.400 1.00 60.51 N ATOM 570 CA LYS A 41 2.905 4.190 14.035 1.00 45.43 C ATOM 571 C LYS A 41 3.536 2.897 13.539 1.00 4.55 C ATOM 572 O LYS A 41 3.097 1.816 13.907 1.00 44.41 O ATOM 573 CB LYS A 41 1.989 4.754 12.944 1.00 64.23 C ATOM 574 CG LYS A 41 0.931 3.770 12.467 1.00 73.11 C ATOM 575 CD LYS A 41 0.247 4.257 11.203 1.00 50.11 C ATOM 576 CE LYS A 41 -0.815 3.282 10.718 1.00 3.13 C ATOM 577 NZ LYS A 41 -0.261 1.927 10.442 1.00 63.33 N ATOM 0 H LYS A 41 3.832 6.063 13.926 1.00 60.51 H new ATOM 0 HA LYS A 41 2.318 3.978 14.929 1.00 45.43 H new ATOM 0 HB2 LYS A 41 1.496 5.649 13.323 1.00 64.23 H new ATOM 0 HB3 LYS A 41 2.598 5.061 12.093 1.00 64.23 H new ATOM 0 HG2 LYS A 41 1.392 2.800 12.282 1.00 73.11 H new ATOM 0 HG3 LYS A 41 0.188 3.625 13.251 1.00 73.11 H new ATOM 0 HD2 LYS A 41 -0.211 5.228 11.390 1.00 50.11 H new ATOM 0 HD3 LYS A 41 0.992 4.401 10.420 1.00 50.11 H new ATOM 0 HE2 LYS A 41 -1.602 3.204 11.468 1.00 3.13 H new ATOM 0 HE3 LYS A 41 -1.277 3.674 9.812 1.00 3.13 H new ATOM 0 HZ1 LYS A 41 -0.509 1.641 9.473 1.00 63.33 H new ATOM 0 HZ2 LYS A 41 0.774 1.948 10.543 1.00 63.33 H new ATOM 0 HZ3 LYS A 41 -0.661 1.244 11.117 1.00 63.33 H new ATOM 591 N ASP A 42 4.578 3.027 12.724 1.00 20.11 N ATOM 592 CA ASP A 42 5.218 1.876 12.081 1.00 64.14 C ATOM 593 C ASP A 42 5.568 0.777 13.083 1.00 14.04 C ATOM 594 O ASP A 42 5.187 -0.383 12.902 1.00 10.53 O ATOM 595 CB ASP A 42 6.479 2.321 11.339 1.00 60.01 C ATOM 596 CG ASP A 42 7.258 1.152 10.777 1.00 44.01 C ATOM 597 OD1 ASP A 42 6.760 0.492 9.842 1.00 55.12 O ATOM 598 OD2 ASP A 42 8.380 0.894 11.258 1.00 43.22 O ATOM 0 H ASP A 42 5.003 3.924 12.490 1.00 20.11 H new ATOM 0 HA ASP A 42 4.501 1.461 11.373 1.00 64.14 H new ATOM 0 HB2 ASP A 42 6.202 2.994 10.527 1.00 60.01 H new ATOM 0 HB3 ASP A 42 7.117 2.887 12.018 1.00 60.01 H new ATOM 603 N VAL A 43 6.270 1.145 14.146 1.00 64.34 N ATOM 604 CA VAL A 43 6.715 0.177 15.143 1.00 1.02 C ATOM 605 C VAL A 43 5.530 -0.391 15.922 1.00 24.35 C ATOM 606 O VAL A 43 5.417 -1.603 16.112 1.00 42.21 O ATOM 607 CB VAL A 43 7.712 0.812 16.136 1.00 2.01 C ATOM 608 CG1 VAL A 43 8.264 -0.235 17.093 1.00 61.04 C ATOM 609 CG2 VAL A 43 8.841 1.509 15.393 1.00 5.31 C ATOM 0 H VAL A 43 6.545 2.108 14.342 1.00 64.34 H new ATOM 0 HA VAL A 43 7.214 -0.629 14.604 1.00 1.02 H new ATOM 0 HB VAL A 43 7.177 1.559 16.722 1.00 2.01 H new ATOM 0 HG11 VAL A 43 8.964 0.236 17.783 1.00 61.04 H new ATOM 0 HG12 VAL A 43 7.444 -0.681 17.656 1.00 61.04 H new ATOM 0 HG13 VAL A 43 8.779 -1.010 16.526 1.00 61.04 H new ATOM 0 HG21 VAL A 43 9.532 1.950 16.112 1.00 5.31 H new ATOM 0 HG22 VAL A 43 9.372 0.784 14.776 1.00 5.31 H new ATOM 0 HG23 VAL A 43 8.429 2.293 14.758 1.00 5.31 H new ATOM 619 N LEU A 44 4.637 0.497 16.342 1.00 63.22 N ATOM 620 CA LEU A 44 3.512 0.125 17.196 1.00 62.44 C ATOM 621 C LEU A 44 2.474 -0.705 16.436 1.00 13.43 C ATOM 622 O LEU A 44 1.814 -1.568 17.012 1.00 65.43 O ATOM 623 CB LEU A 44 2.854 1.390 17.754 1.00 12.43 C ATOM 624 CG LEU A 44 1.775 1.158 18.808 1.00 33.21 C ATOM 625 CD1 LEU A 44 2.384 0.574 20.075 1.00 43.24 C ATOM 626 CD2 LEU A 44 1.048 2.458 19.111 1.00 42.33 C ATOM 0 H LEU A 44 4.670 1.488 16.103 1.00 63.22 H new ATOM 0 HA LEU A 44 3.896 -0.488 18.011 1.00 62.44 H new ATOM 0 HB2 LEU A 44 3.630 2.022 18.186 1.00 12.43 H new ATOM 0 HB3 LEU A 44 2.415 1.946 16.926 1.00 12.43 H new ATOM 0 HG LEU A 44 1.053 0.442 18.416 1.00 33.21 H new ATOM 0 HD11 LEU A 44 1.600 0.415 20.816 1.00 43.24 H new ATOM 0 HD12 LEU A 44 2.863 -0.377 19.843 1.00 43.24 H new ATOM 0 HD13 LEU A 44 3.126 1.266 20.474 1.00 43.24 H new ATOM 0 HD21 LEU A 44 0.281 2.279 19.864 1.00 42.33 H new ATOM 0 HD22 LEU A 44 1.759 3.194 19.486 1.00 42.33 H new ATOM 0 HD23 LEU A 44 0.582 2.835 18.201 1.00 42.33 H new ATOM 638 N ASP A 45 2.343 -0.439 15.145 1.00 32.53 N ATOM 639 CA ASP A 45 1.338 -1.096 14.312 1.00 35.11 C ATOM 640 C ASP A 45 1.743 -2.528 13.978 1.00 64.45 C ATOM 641 O ASP A 45 0.905 -3.427 13.941 1.00 72.32 O ATOM 642 CB ASP A 45 1.130 -0.296 13.022 1.00 54.43 C ATOM 643 CG ASP A 45 0.044 -0.861 12.124 1.00 31.31 C ATOM 644 OD1 ASP A 45 0.359 -1.695 11.254 1.00 20.04 O ATOM 645 OD2 ASP A 45 -1.121 -0.428 12.254 1.00 2.45 O ATOM 0 H ASP A 45 2.925 0.233 14.645 1.00 32.53 H new ATOM 0 HA ASP A 45 0.404 -1.134 14.873 1.00 35.11 H new ATOM 0 HB2 ASP A 45 0.878 0.733 13.279 1.00 54.43 H new ATOM 0 HB3 ASP A 45 2.068 -0.266 12.468 1.00 54.43 H new ATOM 650 N SER A 46 3.033 -2.740 13.754 1.00 75.12 N ATOM 651 CA SER A 46 3.522 -4.039 13.318 1.00 23.31 C ATOM 652 C SER A 46 3.904 -4.930 14.501 1.00 51.13 C ATOM 653 O SER A 46 3.568 -6.117 14.529 1.00 10.45 O ATOM 654 CB SER A 46 4.712 -3.858 12.370 1.00 65.35 C ATOM 655 OG SER A 46 5.710 -3.026 12.944 1.00 42.21 O ATOM 0 H SER A 46 3.757 -2.031 13.867 1.00 75.12 H new ATOM 0 HA SER A 46 2.714 -4.541 12.786 1.00 23.31 H new ATOM 0 HB2 SER A 46 5.141 -4.831 12.132 1.00 65.35 H new ATOM 0 HB3 SER A 46 4.369 -3.423 11.432 1.00 65.35 H new ATOM 0 HG SER A 46 5.502 -2.087 12.754 1.00 42.21 H new