USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 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= -0.0732 X(o=-0.073,f=-0.55) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 1.09 (180deg=1.09) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 5.249 14.752 12.107 1.00 72.41 N ATOM 491 CA GLY A 35 5.755 13.640 11.330 1.00 73.55 C ATOM 492 C GLY A 35 5.965 12.393 12.160 1.00 50.40 C ATOM 493 O GLY A 35 5.690 11.286 11.698 1.00 5.54 O ATOM 0 HA2 GLY A 35 5.057 13.420 10.522 1.00 73.55 H new ATOM 0 HA3 GLY A 35 6.699 13.926 10.867 1.00 73.55 H new ATOM 497 N ALA A 36 6.423 12.581 13.395 1.00 52.44 N ATOM 498 CA ALA A 36 6.774 11.472 14.281 1.00 12.24 C ATOM 499 C ALA A 36 5.656 10.433 14.386 1.00 70.01 C ATOM 500 O ALA A 36 5.906 9.230 14.302 1.00 54.33 O ATOM 501 CB ALA A 36 7.131 12.001 15.663 1.00 4.53 C ATOM 0 H ALA A 36 6.561 13.503 13.810 1.00 52.44 H new ATOM 0 HA ALA A 36 7.639 10.971 13.846 1.00 12.24 H new ATOM 0 HB1 ALA A 36 7.391 11.168 16.316 1.00 4.53 H new ATOM 0 HB2 ALA A 36 7.981 12.679 15.585 1.00 4.53 H new ATOM 0 HB3 ALA A 36 6.277 12.536 16.080 1.00 4.53 H new ATOM 507 N VAL A 37 4.421 10.900 14.540 1.00 20.21 N ATOM 508 CA VAL A 37 3.278 10.009 14.727 1.00 23.41 C ATOM 509 C VAL A 37 3.069 9.094 13.515 1.00 64.42 C ATOM 510 O VAL A 37 2.534 7.994 13.645 1.00 2.20 O ATOM 511 CB VAL A 37 1.983 10.808 15.019 1.00 34.24 C ATOM 512 CG1 VAL A 37 1.602 11.694 13.843 1.00 31.13 C ATOM 513 CG2 VAL A 37 0.835 9.876 15.385 1.00 12.31 C ATOM 0 H VAL A 37 4.184 11.892 14.539 1.00 20.21 H new ATOM 0 HA VAL A 37 3.503 9.384 15.591 1.00 23.41 H new ATOM 0 HB VAL A 37 2.183 11.454 15.874 1.00 34.24 H new ATOM 0 HG11 VAL A 37 0.689 12.241 14.080 1.00 31.13 H new ATOM 0 HG12 VAL A 37 2.407 12.401 13.644 1.00 31.13 H new ATOM 0 HG13 VAL A 37 1.436 11.076 12.961 1.00 31.13 H new ATOM 0 HG21 VAL A 37 -0.061 10.464 15.585 1.00 12.31 H new ATOM 0 HG22 VAL A 37 0.644 9.192 14.558 1.00 12.31 H new ATOM 0 HG23 VAL A 37 1.100 9.304 16.274 1.00 12.31 H new ATOM 523 N HIS A 38 3.529 9.533 12.346 1.00 33.31 N ATOM 524 CA HIS A 38 3.359 8.756 11.121 1.00 43.32 C ATOM 525 C HIS A 38 4.268 7.533 11.137 1.00 64.24 C ATOM 526 O HIS A 38 3.870 6.444 10.718 1.00 2.13 O ATOM 527 CB HIS A 38 3.655 9.599 9.876 1.00 51.53 C ATOM 528 CG HIS A 38 2.786 10.812 9.729 1.00 74.25 C ATOM 529 ND1 HIS A 38 3.250 12.007 9.229 1.00 64.54 N ATOM 530 CD2 HIS A 38 1.475 11.006 10.004 1.00 52.12 C ATOM 531 CE1 HIS A 38 2.268 12.887 9.213 1.00 33.23 C ATOM 532 NE2 HIS A 38 1.180 12.307 9.674 1.00 45.53 N ATOM 0 H HIS A 38 4.020 10.418 12.221 1.00 33.31 H new ATOM 0 HA HIS A 38 2.318 8.435 11.079 1.00 43.32 H new ATOM 0 HB2 HIS A 38 4.698 9.915 9.906 1.00 51.53 H new ATOM 0 HB3 HIS A 38 3.537 8.973 8.992 1.00 51.53 H new ATOM 0 HD2 HIS A 38 0.789 10.275 10.407 1.00 52.12 H new ATOM 0 HE1 HIS A 38 2.344 13.911 8.878 1.00 33.23 H new ATOM 0 HE2 HIS A 38 0.267 12.751 9.771 1.00 45.53 H new ATOM 541 N ASP A 39 5.492 7.721 11.621 1.00 51.31 N ATOM 542 CA ASP A 39 6.450 6.623 11.722 1.00 20.21 C ATOM 543 C ASP A 39 6.125 5.746 12.917 1.00 71.25 C ATOM 544 O ASP A 39 6.161 4.517 12.826 1.00 21.12 O ATOM 545 CB ASP A 39 7.882 7.154 11.843 1.00 35.34 C ATOM 546 CG ASP A 39 8.344 7.882 10.599 1.00 43.13 C ATOM 547 OD1 ASP A 39 8.114 9.105 10.506 1.00 41.42 O ATOM 548 OD2 ASP A 39 8.936 7.235 9.707 1.00 54.24 O ATOM 0 H ASP A 39 5.844 8.620 11.949 1.00 51.31 H new ATOM 0 HA ASP A 39 6.376 6.029 10.811 1.00 20.21 H new ATOM 0 HB2 ASP A 39 7.944 7.828 12.697 1.00 35.34 H new ATOM 0 HB3 ASP A 39 8.557 6.322 12.044 1.00 35.34 H new ATOM 553 N VAL A 40 5.790 6.385 14.035 1.00 55.31 N ATOM 554 CA VAL A 40 5.441 5.666 15.256 1.00 20.20 C ATOM 555 C VAL A 40 4.254 4.739 15.016 1.00 20.22 C ATOM 556 O VAL A 40 4.244 3.605 15.489 1.00 13.01 O ATOM 557 CB VAL A 40 5.122 6.634 16.422 1.00 11.33 C ATOM 558 CG1 VAL A 40 4.620 5.878 17.648 1.00 54.32 C ATOM 559 CG2 VAL A 40 6.349 7.457 16.783 1.00 34.11 C ATOM 0 H VAL A 40 5.753 7.401 14.120 1.00 55.31 H new ATOM 0 HA VAL A 40 6.310 5.071 15.537 1.00 20.20 H new ATOM 0 HB VAL A 40 4.330 7.305 16.088 1.00 11.33 H new ATOM 0 HG11 VAL A 40 4.405 6.585 18.449 1.00 54.32 H new ATOM 0 HG12 VAL A 40 3.712 5.332 17.392 1.00 54.32 H new ATOM 0 HG13 VAL A 40 5.384 5.175 17.980 1.00 54.32 H new ATOM 0 HG21 VAL A 40 6.106 8.131 17.604 1.00 34.11 H new ATOM 0 HG22 VAL A 40 7.157 6.791 17.087 1.00 34.11 H new ATOM 0 HG23 VAL A 40 6.665 8.039 15.917 1.00 34.11 H new ATOM 569 N LYS A 41 3.270 5.223 14.262 1.00 54.44 N ATOM 570 CA LYS A 41 2.080 4.439 13.941 1.00 21.15 C ATOM 571 C LYS A 41 2.469 3.079 13.360 1.00 21.23 C ATOM 572 O LYS A 41 2.020 2.040 13.837 1.00 33.51 O ATOM 573 CB LYS A 41 1.205 5.195 12.934 1.00 11.53 C ATOM 574 CG LYS A 41 -0.197 4.623 12.745 1.00 73.13 C ATOM 575 CD LYS A 41 -1.137 5.025 13.876 1.00 21.30 C ATOM 576 CE LYS A 41 -0.971 4.154 15.111 1.00 30.35 C ATOM 577 NZ LYS A 41 -1.586 2.810 14.935 1.00 55.43 N ATOM 0 H LYS A 41 3.274 6.160 13.860 1.00 54.44 H new ATOM 0 HA LYS A 41 1.518 4.281 14.862 1.00 21.15 H new ATOM 0 HB2 LYS A 41 1.118 6.232 13.257 1.00 11.53 H new ATOM 0 HB3 LYS A 41 1.711 5.203 11.969 1.00 11.53 H new ATOM 0 HG2 LYS A 41 -0.604 4.969 11.795 1.00 73.13 H new ATOM 0 HG3 LYS A 41 -0.140 3.536 12.690 1.00 73.13 H new ATOM 0 HD2 LYS A 41 -0.954 6.066 14.143 1.00 21.30 H new ATOM 0 HD3 LYS A 41 -2.168 4.962 13.527 1.00 21.30 H new ATOM 0 HE2 LYS A 41 0.090 4.040 15.334 1.00 30.35 H new ATOM 0 HE3 LYS A 41 -1.425 4.651 15.968 1.00 30.35 H new ATOM 0 HZ1 LYS A 41 -1.449 2.250 15.800 1.00 55.43 H new ATOM 0 HZ2 LYS A 41 -2.604 2.916 14.748 1.00 55.43 H new ATOM 0 HZ3 LYS A 41 -1.135 2.324 14.133 1.00 55.43 H new ATOM 591 N ASP A 42 3.330 3.106 12.350 1.00 14.54 N ATOM 592 CA ASP A 42 3.755 1.891 11.656 1.00 14.21 C ATOM 593 C ASP A 42 4.571 0.974 12.567 1.00 73.42 C ATOM 594 O ASP A 42 4.291 -0.221 12.667 1.00 52.20 O ATOM 595 CB ASP A 42 4.574 2.255 10.415 1.00 14.23 C ATOM 596 CG ASP A 42 5.283 1.057 9.811 1.00 12.00 C ATOM 597 OD1 ASP A 42 4.622 0.232 9.142 1.00 1.12 O ATOM 598 OD2 ASP A 42 6.507 0.934 10.008 1.00 73.53 O ATOM 0 H ASP A 42 3.752 3.962 11.989 1.00 14.54 H new ATOM 0 HA ASP A 42 2.857 1.350 11.356 1.00 14.21 H new ATOM 0 HB2 ASP A 42 3.916 2.698 9.667 1.00 14.23 H new ATOM 0 HB3 ASP A 42 5.311 3.013 10.680 1.00 14.23 H new ATOM 603 N VAL A 43 5.571 1.540 13.230 1.00 73.42 N ATOM 604 CA VAL A 43 6.468 0.760 14.077 1.00 54.51 C ATOM 605 C VAL A 43 5.729 0.162 15.272 1.00 65.23 C ATOM 606 O VAL A 43 5.873 -1.025 15.567 1.00 4.05 O ATOM 607 CB VAL A 43 7.654 1.613 14.584 1.00 32.33 C ATOM 608 CG1 VAL A 43 8.585 0.780 15.453 1.00 32.22 C ATOM 609 CG2 VAL A 43 8.414 2.217 13.411 1.00 52.31 C ATOM 0 H VAL A 43 5.783 2.537 13.198 1.00 73.42 H new ATOM 0 HA VAL A 43 6.855 -0.050 13.459 1.00 54.51 H new ATOM 0 HB VAL A 43 7.256 2.425 15.193 1.00 32.33 H new ATOM 0 HG11 VAL A 43 9.412 1.400 15.799 1.00 32.22 H new ATOM 0 HG12 VAL A 43 8.035 0.397 16.312 1.00 32.22 H new ATOM 0 HG13 VAL A 43 8.976 -0.055 14.871 1.00 32.22 H new ATOM 0 HG21 VAL A 43 9.245 2.814 13.785 1.00 52.31 H new ATOM 0 HG22 VAL A 43 8.798 1.418 12.776 1.00 52.31 H new ATOM 0 HG23 VAL A 43 7.744 2.851 12.831 1.00 52.31 H new ATOM 619 N LEU A 44 4.915 0.978 15.933 1.00 25.13 N ATOM 620 CA LEU A 44 4.200 0.554 17.133 1.00 71.30 C ATOM 621 C LEU A 44 3.193 -0.548 16.811 1.00 4.12 C ATOM 622 O LEU A 44 2.926 -1.421 17.642 1.00 55.32 O ATOM 623 CB LEU A 44 3.484 1.750 17.773 1.00 31.45 C ATOM 624 CG LEU A 44 2.777 1.467 19.099 1.00 54.53 C ATOM 625 CD1 LEU A 44 3.786 1.074 20.169 1.00 60.24 C ATOM 626 CD2 LEU A 44 1.974 2.683 19.535 1.00 45.44 C ATOM 0 H LEU A 44 4.733 1.943 15.656 1.00 25.13 H new ATOM 0 HA LEU A 44 4.929 0.155 17.838 1.00 71.30 H new ATOM 0 HB2 LEU A 44 4.214 2.544 17.934 1.00 31.45 H new ATOM 0 HB3 LEU A 44 2.749 2.132 17.064 1.00 31.45 H new ATOM 0 HG LEU A 44 2.091 0.632 18.958 1.00 54.53 H new ATOM 0 HD11 LEU A 44 3.265 0.876 21.106 1.00 60.24 H new ATOM 0 HD12 LEU A 44 4.319 0.177 19.854 1.00 60.24 H new ATOM 0 HD13 LEU A 44 4.497 1.887 20.314 1.00 60.24 H new ATOM 0 HD21 LEU A 44 1.475 2.470 20.480 1.00 45.44 H new ATOM 0 HD22 LEU A 44 2.643 3.534 19.662 1.00 45.44 H new ATOM 0 HD23 LEU A 44 1.228 2.918 18.776 1.00 45.44 H new ATOM 638 N ASP A 45 2.628 -0.504 15.612 1.00 64.25 N ATOM 639 CA ASP A 45 1.684 -1.531 15.181 1.00 21.50 C ATOM 640 C ASP A 45 2.419 -2.790 14.752 1.00 3.31 C ATOM 641 O ASP A 45 1.879 -3.893 14.827 1.00 64.32 O ATOM 642 CB ASP A 45 0.817 -1.030 14.023 1.00 31.50 C ATOM 643 CG ASP A 45 -0.215 -0.001 14.445 1.00 43.53 C ATOM 644 OD1 ASP A 45 -0.499 0.113 15.657 1.00 61.31 O ATOM 645 OD2 ASP A 45 -0.760 0.695 13.560 1.00 73.25 O ATOM 0 H ASP A 45 2.804 0.227 14.923 1.00 64.25 H new ATOM 0 HA ASP A 45 1.040 -1.762 16.030 1.00 21.50 H new ATOM 0 HB2 ASP A 45 1.461 -0.596 13.258 1.00 31.50 H new ATOM 0 HB3 ASP A 45 0.308 -1.879 13.566 1.00 31.50 H new ATOM 650 N SER A 46 3.654 -2.625 14.305 1.00 41.20 N ATOM 651 CA SER A 46 4.437 -3.748 13.828 1.00 24.22 C ATOM 652 C SER A 46 5.014 -4.533 15.005 1.00 71.11 C ATOM 653 O SER A 46 4.768 -5.732 15.137 1.00 52.20 O ATOM 654 CB SER A 46 5.561 -3.258 12.904 1.00 54.13 C ATOM 655 OG SER A 46 6.148 -4.332 12.188 1.00 32.41 O ATOM 0 H SER A 46 4.133 -1.725 14.264 1.00 41.20 H new ATOM 0 HA SER A 46 3.786 -4.411 13.259 1.00 24.22 H new ATOM 0 HB2 SER A 46 5.163 -2.525 12.202 1.00 54.13 H new ATOM 0 HB3 SER A 46 6.325 -2.752 13.495 1.00 54.13 H new ATOM 0 HG SER A 46 6.859 -3.988 11.607 1.00 32.41 H new