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 X(o=0,f=-0.0097) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 5.891 13.450 9.091 1.00 14.10 N ATOM 491 CA GLY A 35 4.870 12.972 9.997 1.00 73.25 C ATOM 492 C GLY A 35 5.406 11.961 10.984 1.00 42.22 C ATOM 493 O GLY A 35 5.240 10.754 10.797 1.00 65.43 O ATOM 0 HA2 GLY A 35 4.445 13.816 10.540 1.00 73.25 H new ATOM 0 HA3 GLY A 35 4.060 12.522 9.423 1.00 73.25 H new ATOM 497 N ALA A 36 6.038 12.459 12.045 1.00 44.45 N ATOM 498 CA ALA A 36 6.602 11.602 13.085 1.00 4.11 C ATOM 499 C ALA A 36 5.526 10.724 13.719 1.00 12.12 C ATOM 500 O ALA A 36 5.821 9.662 14.266 1.00 13.24 O ATOM 501 CB ALA A 36 7.289 12.441 14.149 1.00 54.33 C ATOM 0 H ALA A 36 6.173 13.457 12.207 1.00 44.45 H new ATOM 0 HA ALA A 36 7.340 10.950 12.618 1.00 4.11 H new ATOM 0 HB1 ALA A 36 7.704 11.787 14.916 1.00 54.33 H new ATOM 0 HB2 ALA A 36 8.092 13.020 13.693 1.00 54.33 H new ATOM 0 HB3 ALA A 36 6.565 13.118 14.602 1.00 54.33 H new ATOM 507 N VAL A 37 4.283 11.183 13.636 1.00 71.32 N ATOM 508 CA VAL A 37 3.142 10.428 14.132 1.00 43.53 C ATOM 509 C VAL A 37 3.082 9.056 13.467 1.00 14.31 C ATOM 510 O VAL A 37 2.963 8.037 14.142 1.00 23.11 O ATOM 511 CB VAL A 37 1.819 11.180 13.869 1.00 64.00 C ATOM 512 CG1 VAL A 37 0.630 10.387 14.392 1.00 12.14 C ATOM 513 CG2 VAL A 37 1.854 12.564 14.501 1.00 32.12 C ATOM 0 H VAL A 37 4.040 12.084 13.225 1.00 71.32 H new ATOM 0 HA VAL A 37 3.269 10.307 15.208 1.00 43.53 H new ATOM 0 HB VAL A 37 1.705 11.294 12.791 1.00 64.00 H new ATOM 0 HG11 VAL A 37 -0.290 10.938 14.195 1.00 12.14 H new ATOM 0 HG12 VAL A 37 0.589 9.420 13.891 1.00 12.14 H new ATOM 0 HG13 VAL A 37 0.738 10.234 15.466 1.00 12.14 H new ATOM 0 HG21 VAL A 37 0.913 13.078 14.304 1.00 32.12 H new ATOM 0 HG22 VAL A 37 1.998 12.469 15.577 1.00 32.12 H new ATOM 0 HG23 VAL A 37 2.677 13.138 14.075 1.00 32.12 H new ATOM 523 N HIS A 38 3.206 9.038 12.145 1.00 53.33 N ATOM 524 CA HIS A 38 3.129 7.796 11.384 1.00 33.14 C ATOM 525 C HIS A 38 4.303 6.884 11.710 1.00 73.32 C ATOM 526 O HIS A 38 4.146 5.666 11.764 1.00 73.13 O ATOM 527 CB HIS A 38 3.088 8.074 9.874 1.00 74.41 C ATOM 528 CG HIS A 38 3.090 6.829 9.029 1.00 10.30 C ATOM 529 ND1 HIS A 38 3.987 6.618 8.003 1.00 54.24 N ATOM 530 CD2 HIS A 38 2.305 5.721 9.069 1.00 22.41 C ATOM 531 CE1 HIS A 38 3.752 5.445 7.446 1.00 42.24 C ATOM 532 NE2 HIS A 38 2.742 4.879 8.077 1.00 0.11 N ATOM 0 H HIS A 38 3.361 9.871 11.577 1.00 53.33 H new ATOM 0 HA HIS A 38 2.205 7.294 11.670 1.00 33.14 H new ATOM 0 HB2 HIS A 38 2.196 8.656 9.645 1.00 74.41 H new ATOM 0 HB3 HIS A 38 3.947 8.688 9.603 1.00 74.41 H new ATOM 0 HD2 HIS A 38 1.490 5.537 9.753 1.00 22.41 H new ATOM 0 HE1 HIS A 38 4.295 5.021 6.614 1.00 42.24 H new ATOM 0 HE2 HIS A 38 2.349 3.963 7.862 1.00 0.11 H new ATOM 541 N ASP A 39 5.472 7.473 11.930 1.00 22.25 N ATOM 542 CA ASP A 39 6.675 6.691 12.192 1.00 10.13 C ATOM 543 C ASP A 39 6.496 5.835 13.442 1.00 45.11 C ATOM 544 O ASP A 39 6.605 4.613 13.386 1.00 62.23 O ATOM 545 CB ASP A 39 7.892 7.605 12.351 1.00 12.35 C ATOM 546 CG ASP A 39 9.193 6.828 12.388 1.00 51.33 C ATOM 547 OD1 ASP A 39 9.779 6.597 11.309 1.00 2.13 O ATOM 548 OD2 ASP A 39 9.637 6.442 13.491 1.00 53.33 O ATOM 0 H ASP A 39 5.613 8.483 11.932 1.00 22.25 H new ATOM 0 HA ASP A 39 6.844 6.034 11.339 1.00 10.13 H new ATOM 0 HB2 ASP A 39 7.920 8.317 11.526 1.00 12.35 H new ATOM 0 HB3 ASP A 39 7.791 8.185 13.269 1.00 12.35 H new ATOM 553 N VAL A 40 6.186 6.480 14.560 1.00 42.24 N ATOM 554 CA VAL A 40 6.000 5.769 15.820 1.00 54.40 C ATOM 555 C VAL A 40 4.751 4.881 15.766 1.00 40.31 C ATOM 556 O VAL A 40 4.756 3.758 16.269 1.00 44.15 O ATOM 557 CB VAL A 40 5.925 6.747 17.023 1.00 22.20 C ATOM 558 CG1 VAL A 40 4.771 7.730 16.878 1.00 33.21 C ATOM 559 CG2 VAL A 40 5.816 5.985 18.336 1.00 63.35 C ATOM 0 H VAL A 40 6.058 7.490 14.621 1.00 42.24 H new ATOM 0 HA VAL A 40 6.871 5.131 15.967 1.00 54.40 H new ATOM 0 HB VAL A 40 6.851 7.322 17.032 1.00 22.20 H new ATOM 0 HG11 VAL A 40 4.751 8.398 17.739 1.00 33.21 H new ATOM 0 HG12 VAL A 40 4.904 8.315 15.968 1.00 33.21 H new ATOM 0 HG13 VAL A 40 3.831 7.182 16.823 1.00 33.21 H new ATOM 0 HG21 VAL A 40 5.765 6.692 19.164 1.00 63.35 H new ATOM 0 HG22 VAL A 40 4.915 5.371 18.327 1.00 63.35 H new ATOM 0 HG23 VAL A 40 6.690 5.345 18.459 1.00 63.35 H new ATOM 569 N LYS A 41 3.700 5.376 15.120 1.00 21.25 N ATOM 570 CA LYS A 41 2.441 4.646 15.019 1.00 34.22 C ATOM 571 C LYS A 41 2.628 3.333 14.269 1.00 11.31 C ATOM 572 O LYS A 41 2.157 2.280 14.711 1.00 24.34 O ATOM 573 CB LYS A 41 1.393 5.514 14.316 1.00 33.43 C ATOM 574 CG LYS A 41 0.061 4.821 14.079 1.00 51.11 C ATOM 575 CD LYS A 41 -0.530 4.299 15.375 1.00 62.44 C ATOM 576 CE LYS A 41 -1.868 3.623 15.142 1.00 22.41 C ATOM 577 NZ LYS A 41 -2.344 2.920 16.361 1.00 32.12 N ATOM 0 H LYS A 41 3.696 6.285 14.656 1.00 21.25 H new ATOM 0 HA LYS A 41 2.097 4.411 16.026 1.00 34.22 H new ATOM 0 HB2 LYS A 41 1.222 6.410 14.913 1.00 33.43 H new ATOM 0 HB3 LYS A 41 1.794 5.842 13.357 1.00 33.43 H new ATOM 0 HG2 LYS A 41 -0.636 5.518 13.614 1.00 51.11 H new ATOM 0 HG3 LYS A 41 0.198 3.995 13.381 1.00 51.11 H new ATOM 0 HD2 LYS A 41 0.162 3.592 15.833 1.00 62.44 H new ATOM 0 HD3 LYS A 41 -0.655 5.123 16.077 1.00 62.44 H new ATOM 0 HE2 LYS A 41 -2.605 4.367 14.839 1.00 22.41 H new ATOM 0 HE3 LYS A 41 -1.779 2.911 14.322 1.00 22.41 H new ATOM 0 HZ1 LYS A 41 -3.261 2.469 16.166 1.00 32.12 H new ATOM 0 HZ2 LYS A 41 -1.652 2.193 16.635 1.00 32.12 H new ATOM 0 HZ3 LYS A 41 -2.453 3.605 17.136 1.00 32.12 H new ATOM 591 N ASP A 42 3.333 3.399 13.150 1.00 43.34 N ATOM 592 CA ASP A 42 3.511 2.239 12.287 1.00 43.34 C ATOM 593 C ASP A 42 4.410 1.198 12.943 1.00 31.32 C ATOM 594 O ASP A 42 4.175 0.001 12.811 1.00 74.53 O ATOM 595 CB ASP A 42 4.092 2.659 10.937 1.00 3.30 C ATOM 596 CG ASP A 42 3.964 1.577 9.886 1.00 34.21 C ATOM 597 OD1 ASP A 42 2.879 1.468 9.276 1.00 31.44 O ATOM 598 OD2 ASP A 42 4.945 0.843 9.651 1.00 54.21 O ATOM 0 H ASP A 42 3.793 4.246 12.817 1.00 43.34 H new ATOM 0 HA ASP A 42 2.531 1.790 12.125 1.00 43.34 H new ATOM 0 HB2 ASP A 42 3.583 3.559 10.591 1.00 3.30 H new ATOM 0 HB3 ASP A 42 5.144 2.916 11.062 1.00 3.30 H new ATOM 603 N VAL A 43 5.430 1.655 13.664 1.00 34.23 N ATOM 604 CA VAL A 43 6.339 0.743 14.357 1.00 53.04 C ATOM 605 C VAL A 43 5.612 0.006 15.480 1.00 34.44 C ATOM 606 O VAL A 43 5.855 -1.173 15.724 1.00 30.21 O ATOM 607 CB VAL A 43 7.570 1.487 14.930 1.00 44.40 C ATOM 608 CG1 VAL A 43 8.462 0.544 15.725 1.00 43.13 C ATOM 609 CG2 VAL A 43 8.362 2.137 13.807 1.00 25.14 C ATOM 0 H VAL A 43 5.648 2.644 13.784 1.00 34.23 H new ATOM 0 HA VAL A 43 6.691 0.019 13.622 1.00 53.04 H new ATOM 0 HB VAL A 43 7.210 2.262 15.606 1.00 44.40 H new ATOM 0 HG11 VAL A 43 9.318 1.095 16.115 1.00 43.13 H new ATOM 0 HG12 VAL A 43 7.896 0.120 16.554 1.00 43.13 H new ATOM 0 HG13 VAL A 43 8.812 -0.259 15.076 1.00 43.13 H new ATOM 0 HG21 VAL A 43 9.225 2.657 14.224 1.00 25.14 H new ATOM 0 HG22 VAL A 43 8.702 1.371 13.110 1.00 25.14 H new ATOM 0 HG23 VAL A 43 7.728 2.851 13.280 1.00 25.14 H new ATOM 619 N LEU A 44 4.699 0.702 16.146 1.00 73.54 N ATOM 620 CA LEU A 44 3.933 0.104 17.234 1.00 3.34 C ATOM 621 C LEU A 44 2.891 -0.874 16.703 1.00 42.14 C ATOM 622 O LEU A 44 2.357 -1.691 17.455 1.00 32.10 O ATOM 623 CB LEU A 44 3.254 1.185 18.077 1.00 34.14 C ATOM 624 CG LEU A 44 4.209 2.152 18.776 1.00 24.42 C ATOM 625 CD1 LEU A 44 3.434 3.211 19.544 1.00 74.21 C ATOM 626 CD2 LEU A 44 5.148 1.397 19.707 1.00 12.43 C ATOM 0 H LEU A 44 4.471 1.677 15.953 1.00 73.54 H new ATOM 0 HA LEU A 44 4.631 -0.447 17.864 1.00 3.34 H new ATOM 0 HB2 LEU A 44 2.585 1.759 17.435 1.00 34.14 H new ATOM 0 HB3 LEU A 44 2.634 0.701 18.832 1.00 34.14 H new ATOM 0 HG LEU A 44 4.808 2.651 18.014 1.00 24.42 H new ATOM 0 HD11 LEU A 44 4.133 3.889 20.034 1.00 74.21 H new ATOM 0 HD12 LEU A 44 2.806 3.774 18.854 1.00 74.21 H new ATOM 0 HD13 LEU A 44 2.808 2.730 20.295 1.00 74.21 H new ATOM 0 HD21 LEU A 44 5.820 2.102 20.196 1.00 12.43 H new ATOM 0 HD22 LEU A 44 4.565 0.869 20.462 1.00 12.43 H new ATOM 0 HD23 LEU A 44 5.732 0.679 19.131 1.00 12.43 H new ATOM 638 N ASP A 45 2.606 -0.784 15.412 1.00 41.31 N ATOM 639 CA ASP A 45 1.677 -1.700 14.766 1.00 34.33 C ATOM 640 C ASP A 45 2.439 -2.860 14.142 1.00 61.42 C ATOM 641 O ASP A 45 2.150 -4.027 14.407 1.00 43.23 O ATOM 642 CB ASP A 45 0.859 -0.975 13.697 1.00 65.31 C ATOM 643 CG ASP A 45 -0.105 -1.903 12.986 1.00 31.04 C ATOM 644 OD1 ASP A 45 -1.207 -2.145 13.523 1.00 20.41 O ATOM 645 OD2 ASP A 45 0.226 -2.382 11.880 1.00 72.14 O ATOM 0 H ASP A 45 3.007 -0.083 14.789 1.00 41.31 H new ATOM 0 HA ASP A 45 0.992 -2.087 15.521 1.00 34.33 H new ATOM 0 HB2 ASP A 45 0.302 -0.160 14.159 1.00 65.31 H new ATOM 0 HB3 ASP A 45 1.534 -0.527 12.968 1.00 65.31 H new ATOM 650 N SER A 46 3.429 -2.526 13.331 1.00 52.51 N ATOM 651 CA SER A 46 4.260 -3.527 12.687 1.00 61.22 C ATOM 652 C SER A 46 5.485 -3.805 13.547 1.00 61.20 C ATOM 653 O SER A 46 6.581 -3.306 13.280 1.00 43.33 O ATOM 654 CB SER A 46 4.674 -3.058 11.287 1.00 62.35 C ATOM 655 OG SER A 46 5.451 -4.040 10.618 1.00 22.31 O ATOM 0 H SER A 46 3.677 -1.563 13.103 1.00 52.51 H new ATOM 0 HA SER A 46 3.690 -4.450 12.579 1.00 61.22 H new ATOM 0 HB2 SER A 46 3.784 -2.834 10.699 1.00 62.35 H new ATOM 0 HB3 SER A 46 5.245 -2.133 11.366 1.00 62.35 H new ATOM 0 HG SER A 46 5.698 -3.712 9.728 1.00 22.31 H new