USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 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 139 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.531 21.609 -31.175 1.00 0.00 N ATOM 557 CA GLU A 136 11.037 22.940 -31.540 1.00 0.00 C ATOM 558 C GLU A 136 9.552 23.127 -31.189 1.00 0.00 C ATOM 559 O GLU A 136 9.156 24.217 -30.778 1.00 0.00 O ATOM 560 CB GLU A 136 11.310 23.192 -33.032 1.00 0.00 C ATOM 561 CG GLU A 136 11.002 24.632 -33.459 1.00 0.00 C ATOM 562 CD GLU A 136 11.433 24.881 -34.910 1.00 0.00 C ATOM 563 OE1 GLU A 136 10.621 24.649 -35.838 1.00 0.00 O ATOM 564 OE2 GLU A 136 12.585 25.323 -35.135 1.00 0.00 O ATOM 0 HA GLU A 136 11.576 23.683 -30.952 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.355 22.970 -33.248 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.709 22.505 -33.628 1.00 0.00 H new ATOM 0 HG2 GLU A 136 9.934 24.825 -33.355 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.518 25.329 -32.798 1.00 0.00 H new ATOM 571 N ASP A 137 8.733 22.075 -31.280 1.00 0.00 N ATOM 572 CA ASP A 137 7.324 22.126 -30.878 1.00 0.00 C ATOM 573 C ASP A 137 7.150 22.231 -29.350 1.00 0.00 C ATOM 574 O ASP A 137 6.322 23.013 -28.876 1.00 0.00 O ATOM 575 CB ASP A 137 6.587 20.904 -31.443 1.00 0.00 C ATOM 576 CG ASP A 137 5.082 20.948 -31.137 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.370 21.783 -31.745 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.613 20.132 -30.308 1.00 0.00 O ATOM 0 H ASP A 137 9.028 21.165 -31.634 1.00 0.00 H new ATOM 0 HA ASP A 137 6.886 23.034 -31.293 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.737 20.857 -32.522 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.016 19.995 -31.022 1.00 0.00 H new ATOM 583 N ALA A 138 7.967 21.508 -28.573 1.00 0.00 N ATOM 584 CA ALA A 138 8.007 21.624 -27.114 1.00 0.00 C ATOM 585 C ALA A 138 8.521 23.004 -26.666 1.00 0.00 C ATOM 586 O ALA A 138 7.935 23.622 -25.777 1.00 0.00 O ATOM 587 CB ALA A 138 8.866 20.484 -26.552 1.00 0.00 C ATOM 0 H ALA A 138 8.623 20.821 -28.945 1.00 0.00 H new ATOM 0 HA ALA A 138 6.995 21.537 -26.718 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.904 20.559 -25.465 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.429 19.526 -26.835 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.876 20.556 -26.956 1.00 0.00 H new ATOM 593 N LYS A 139 9.563 23.530 -27.321 1.00 0.00 N ATOM 594 CA LYS A 139 10.065 24.891 -27.097 1.00 0.00 C ATOM 595 C LYS A 139 8.983 25.948 -27.382 1.00 0.00 C ATOM 596 O LYS A 139 8.756 26.833 -26.553 1.00 0.00 O ATOM 597 CB LYS A 139 11.328 25.092 -27.956 1.00 0.00 C ATOM 598 CG LYS A 139 11.987 26.462 -27.733 1.00 0.00 C ATOM 599 CD LYS A 139 13.249 26.605 -28.590 1.00 0.00 C ATOM 600 CE LYS A 139 13.878 27.987 -28.369 1.00 0.00 C ATOM 601 NZ LYS A 139 15.096 28.175 -29.197 1.00 0.00 N ATOM 0 H LYS A 139 10.087 23.017 -28.030 1.00 0.00 H new ATOM 0 HA LYS A 139 10.329 25.020 -26.047 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.047 24.306 -27.726 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.066 24.987 -29.009 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.281 27.255 -27.982 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.242 26.581 -26.680 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.965 25.825 -28.331 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.001 26.473 -29.643 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.150 28.761 -28.612 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.132 28.107 -27.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.493 29.120 -29.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.800 27.452 -28.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.849 28.085 -30.203 1.00 0.00 H new ATOM 615 N ASN A 140 8.263 25.828 -28.501 1.00 0.00 N ATOM 616 CA ASN A 140 7.163 26.724 -28.869 1.00 0.00 C ATOM 617 C ASN A 140 6.013 26.690 -27.844 1.00 0.00 C ATOM 618 O ASN A 140 5.526 27.746 -27.439 1.00 0.00 O ATOM 619 CB ASN A 140 6.675 26.361 -30.280 1.00 0.00 C ATOM 620 CG ASN A 140 5.532 27.260 -30.744 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.666 28.475 -30.833 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.377 26.694 -31.048 1.00 0.00 N ATOM 0 H ASN A 140 8.431 25.093 -29.188 1.00 0.00 H new ATOM 0 HA ASN A 140 7.533 27.749 -28.867 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.505 26.441 -30.981 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.346 25.322 -30.293 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.593 27.269 -31.358 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.269 25.683 -30.973 1.00 0.00 H new ATOM 629 N ALA A 141 5.619 25.504 -27.363 1.00 0.00 N ATOM 630 CA ALA A 141 4.571 25.347 -26.349 1.00 0.00 C ATOM 631 C ALA A 141 4.960 25.962 -24.990 1.00 0.00 C ATOM 632 O ALA A 141 4.162 26.687 -24.391 1.00 0.00 O ATOM 633 CB ALA A 141 4.236 23.855 -26.229 1.00 0.00 C ATOM 0 H ALA A 141 6.023 24.619 -27.670 1.00 0.00 H new ATOM 0 HA ALA A 141 3.686 25.899 -26.666 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.457 23.716 -25.479 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.884 23.483 -27.191 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.129 23.304 -25.932 1.00 0.00 H new ATOM 639 N ARG A 142 6.197 25.733 -24.528 1.00 0.00 N ATOM 640 CA ARG A 142 6.717 26.309 -23.278 1.00 0.00 C ATOM 641 C ARG A 142 6.916 27.830 -23.366 1.00 0.00 C ATOM 642 O ARG A 142 6.644 28.534 -22.391 1.00 0.00 O ATOM 643 CB ARG A 142 8.029 25.611 -22.877 1.00 0.00 C ATOM 644 CG ARG A 142 7.852 24.150 -22.418 1.00 0.00 C ATOM 645 CD ARG A 142 7.024 23.976 -21.136 1.00 0.00 C ATOM 646 NE ARG A 142 7.640 24.667 -19.985 1.00 0.00 N ATOM 647 CZ ARG A 142 7.120 25.646 -19.252 1.00 0.00 C ATOM 648 NH1 ARG A 142 5.905 26.116 -19.450 1.00 0.00 N ATOM 649 NH2 ARG A 142 7.835 26.177 -18.284 1.00 0.00 N ATOM 0 H ARG A 142 6.870 25.139 -25.013 1.00 0.00 H new ATOM 0 HA ARG A 142 5.967 26.136 -22.506 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.713 25.633 -23.725 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.499 26.178 -22.073 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.377 23.586 -23.221 1.00 0.00 H new ATOM 0 HG3 ARG A 142 8.837 23.711 -22.260 1.00 0.00 H new ATOM 0 HD2 ARG A 142 6.019 24.365 -21.297 1.00 0.00 H new ATOM 0 HD3 ARG A 142 6.923 22.914 -20.910 1.00 0.00 H new ATOM 0 HE ARG A 142 8.575 24.356 -19.722 1.00 0.00 H new ATOM 0 HH11 ARG A 142 5.322 25.727 -20.191 1.00 0.00 H new ATOM 0 HH12 ARG A 142 5.547 26.869 -18.862 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.779 25.837 -18.102 1.00 0.00 H new ATOM 0 HH22 ARG A 142 7.445 26.929 -17.716 1.00 0.00 H new ATOM 663 N GLU A 143 7.331 28.349 -24.525 1.00 0.00 N ATOM 664 CA GLU A 143 7.450 29.789 -24.770 1.00 0.00 C ATOM 665 C GLU A 143 6.069 30.466 -24.798 1.00 0.00 C ATOM 666 O GLU A 143 5.888 31.502 -24.165 1.00 0.00 O ATOM 667 CB GLU A 143 8.235 30.036 -26.068 1.00 0.00 C ATOM 668 CG GLU A 143 8.518 31.525 -26.305 1.00 0.00 C ATOM 669 CD GLU A 143 9.439 31.724 -27.517 1.00 0.00 C ATOM 670 OE1 GLU A 143 8.929 31.866 -28.653 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.680 31.747 -27.339 1.00 0.00 O ATOM 0 H GLU A 143 7.596 27.777 -25.326 1.00 0.00 H new ATOM 0 HA GLU A 143 8.004 30.241 -23.947 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.178 29.491 -26.028 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.672 29.637 -26.912 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.580 32.056 -26.466 1.00 0.00 H new ATOM 0 HG3 GLU A 143 8.981 31.957 -25.417 1.00 0.00 H new ATOM 678 N ASP A 144 5.070 29.869 -25.455 1.00 0.00 N ATOM 679 CA ASP A 144 3.696 30.387 -25.484 1.00 0.00 C ATOM 680 C ASP A 144 3.048 30.388 -24.086 1.00 0.00 C ATOM 681 O ASP A 144 2.425 31.379 -23.701 1.00 0.00 O ATOM 682 CB ASP A 144 2.865 29.569 -26.483 1.00 0.00 C ATOM 683 CG ASP A 144 1.431 30.105 -26.612 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.243 31.162 -27.262 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.496 29.456 -26.086 1.00 0.00 O ATOM 0 H ASP A 144 5.191 29.007 -25.986 1.00 0.00 H new ATOM 0 HA ASP A 144 3.727 31.427 -25.809 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.349 29.589 -27.459 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.836 28.527 -26.163 1.00 0.00 H new ATOM 690 N ALA A 145 3.257 29.329 -23.293 1.00 0.00 N ATOM 691 CA ALA A 145 2.778 29.242 -21.909 1.00 0.00 C ATOM 692 C ALA A 145 3.413 30.290 -20.968 1.00 0.00 C ATOM 693 O ALA A 145 2.793 30.683 -19.977 1.00 0.00 O ATOM 694 CB ALA A 145 3.027 27.814 -21.409 1.00 0.00 C ATOM 0 H ALA A 145 3.768 28.501 -23.598 1.00 0.00 H new ATOM 0 HA ALA A 145 1.712 29.471 -21.899 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.679 27.723 -20.380 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.486 27.108 -22.039 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.094 27.594 -21.452 1.00 0.00 H new