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 11.785 20.757 -29.833 1.00 0.00 N ATOM 557 CA GLU A 136 11.441 22.030 -30.472 1.00 0.00 C ATOM 558 C GLU A 136 9.948 22.367 -30.336 1.00 0.00 C ATOM 559 O GLU A 136 9.598 23.525 -30.107 1.00 0.00 O ATOM 560 CB GLU A 136 11.890 21.993 -31.944 1.00 0.00 C ATOM 561 CG GLU A 136 11.731 23.344 -32.650 1.00 0.00 C ATOM 562 CD GLU A 136 12.323 23.298 -34.066 1.00 0.00 C ATOM 563 OE1 GLU A 136 11.602 22.915 -35.018 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.513 23.658 -34.240 1.00 0.00 O ATOM 0 HA GLU A 136 11.971 22.832 -29.958 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.934 21.684 -31.992 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.310 21.240 -32.477 1.00 0.00 H new ATOM 0 HG2 GLU A 136 10.675 23.609 -32.702 1.00 0.00 H new ATOM 0 HG3 GLU A 136 12.227 24.122 -32.070 1.00 0.00 H new ATOM 571 N ASP A 137 9.061 21.372 -30.414 1.00 0.00 N ATOM 572 CA ASP A 137 7.618 21.562 -30.238 1.00 0.00 C ATOM 573 C ASP A 137 7.241 21.871 -28.778 1.00 0.00 C ATOM 574 O ASP A 137 6.426 22.763 -28.528 1.00 0.00 O ATOM 575 CB ASP A 137 6.880 20.321 -30.760 1.00 0.00 C ATOM 576 CG ASP A 137 5.354 20.486 -30.689 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.793 21.231 -31.528 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.720 19.854 -29.812 1.00 0.00 O ATOM 0 H ASP A 137 9.325 20.405 -30.602 1.00 0.00 H new ATOM 0 HA ASP A 137 7.312 22.434 -30.816 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.176 20.130 -31.791 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.178 19.450 -30.176 1.00 0.00 H new ATOM 583 N ALA A 138 7.874 21.195 -27.810 1.00 0.00 N ATOM 584 CA ALA A 138 7.708 21.487 -26.384 1.00 0.00 C ATOM 585 C ALA A 138 8.274 22.868 -26.016 1.00 0.00 C ATOM 586 O ALA A 138 7.639 23.612 -25.270 1.00 0.00 O ATOM 587 CB ALA A 138 8.364 20.369 -25.565 1.00 0.00 C ATOM 0 H ALA A 138 8.518 20.427 -27.997 1.00 0.00 H new ATOM 0 HA ALA A 138 6.644 21.522 -26.150 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.245 20.579 -24.502 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.889 19.417 -25.803 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.425 20.315 -25.807 1.00 0.00 H new ATOM 593 N LYS A 139 9.426 23.254 -26.580 1.00 0.00 N ATOM 594 CA LYS A 139 9.988 24.599 -26.426 1.00 0.00 C ATOM 595 C LYS A 139 9.046 25.673 -26.992 1.00 0.00 C ATOM 596 O LYS A 139 8.770 26.660 -26.308 1.00 0.00 O ATOM 597 CB LYS A 139 11.387 24.636 -27.075 1.00 0.00 C ATOM 598 CG LYS A 139 12.079 26.011 -27.053 1.00 0.00 C ATOM 599 CD LYS A 139 12.310 26.567 -25.636 1.00 0.00 C ATOM 600 CE LYS A 139 12.960 27.960 -25.657 1.00 0.00 C ATOM 601 NZ LYS A 139 14.362 27.933 -26.153 1.00 0.00 N ATOM 0 H LYS A 139 9.996 22.637 -27.159 1.00 0.00 H new ATOM 0 HA LYS A 139 10.094 24.830 -25.366 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.027 23.916 -26.565 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.299 24.307 -28.110 1.00 0.00 H new ATOM 0 HG2 LYS A 139 13.039 25.933 -27.564 1.00 0.00 H new ATOM 0 HG3 LYS A 139 11.475 26.721 -27.618 1.00 0.00 H new ATOM 0 HD2 LYS A 139 11.357 26.620 -25.109 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.945 25.880 -25.077 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.368 28.623 -26.289 1.00 0.00 H new ATOM 0 HE3 LYS A 139 12.943 28.379 -24.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.751 28.897 -26.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 14.937 27.323 -25.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.380 27.559 -27.123 1.00 0.00 H new ATOM 615 N ASN A 140 8.492 25.468 -28.190 1.00 0.00 N ATOM 616 CA ASN A 140 7.545 26.397 -28.814 1.00 0.00 C ATOM 617 C ASN A 140 6.262 26.571 -27.978 1.00 0.00 C ATOM 618 O ASN A 140 5.842 27.704 -27.738 1.00 0.00 O ATOM 619 CB ASN A 140 7.239 25.921 -30.243 1.00 0.00 C ATOM 620 CG ASN A 140 6.293 26.873 -30.967 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.079 26.699 -30.957 1.00 0.00 O ATOM 622 ND2 ASN A 140 6.813 27.909 -31.602 1.00 0.00 N ATOM 0 H ASN A 140 8.690 24.645 -28.759 1.00 0.00 H new ATOM 0 HA ASN A 140 8.004 27.385 -28.860 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.169 25.836 -30.805 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.796 24.926 -30.207 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.204 28.568 -32.087 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.823 28.049 -31.607 1.00 0.00 H new ATOM 629 N ALA A 141 5.682 25.479 -27.463 1.00 0.00 N ATOM 630 CA ALA A 141 4.486 25.521 -26.613 1.00 0.00 C ATOM 631 C ALA A 141 4.735 26.213 -25.259 1.00 0.00 C ATOM 632 O ALA A 141 3.924 27.037 -24.832 1.00 0.00 O ATOM 633 CB ALA A 141 3.976 24.085 -26.436 1.00 0.00 C ATOM 0 H ALA A 141 6.032 24.535 -27.626 1.00 0.00 H new ATOM 0 HA ALA A 141 3.726 26.130 -27.103 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.086 24.090 -25.807 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.729 23.664 -27.411 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.750 23.479 -25.965 1.00 0.00 H new ATOM 639 N ARG A 142 5.873 25.934 -24.610 1.00 0.00 N ATOM 640 CA ARG A 142 6.263 26.565 -23.340 1.00 0.00 C ATOM 641 C ARG A 142 6.593 28.055 -23.509 1.00 0.00 C ATOM 642 O ARG A 142 6.196 28.868 -22.673 1.00 0.00 O ATOM 643 CB ARG A 142 7.445 25.800 -22.722 1.00 0.00 C ATOM 644 CG ARG A 142 7.010 24.427 -22.178 1.00 0.00 C ATOM 645 CD ARG A 142 8.207 23.543 -21.807 1.00 0.00 C ATOM 646 NE ARG A 142 8.993 24.124 -20.700 1.00 0.00 N ATOM 647 CZ ARG A 142 10.306 24.333 -20.663 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.105 24.012 -21.659 1.00 0.00 N ATOM 649 NH2 ARG A 142 10.841 24.882 -19.594 1.00 0.00 N ATOM 0 H ARG A 142 6.555 25.258 -24.954 1.00 0.00 H new ATOM 0 HA ARG A 142 5.411 26.513 -22.662 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.224 25.664 -23.473 1.00 0.00 H new ATOM 0 HB3 ARG A 142 7.879 26.391 -21.915 1.00 0.00 H new ATOM 0 HG2 ARG A 142 6.380 24.569 -21.300 1.00 0.00 H new ATOM 0 HG3 ARG A 142 6.403 23.918 -22.926 1.00 0.00 H new ATOM 0 HD2 ARG A 142 7.853 22.552 -21.521 1.00 0.00 H new ATOM 0 HD3 ARG A 142 8.848 23.413 -22.679 1.00 0.00 H new ATOM 0 HE ARG A 142 8.469 24.396 -19.868 1.00 0.00 H new ATOM 0 HH11 ARG A 142 10.722 23.585 -22.502 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.107 24.191 -21.587 1.00 0.00 H new ATOM 0 HH21 ARG A 142 10.250 25.143 -18.805 1.00 0.00 H new ATOM 0 HH22 ARG A 142 11.847 25.047 -19.555 1.00 0.00 H new ATOM 663 N GLU A 143 7.251 28.434 -24.608 1.00 0.00 N ATOM 664 CA GLU A 143 7.539 29.832 -24.937 1.00 0.00 C ATOM 665 C GLU A 143 6.253 30.614 -25.260 1.00 0.00 C ATOM 666 O GLU A 143 6.089 31.738 -24.789 1.00 0.00 O ATOM 667 CB GLU A 143 8.553 29.888 -26.092 1.00 0.00 C ATOM 668 CG GLU A 143 9.062 31.309 -26.365 1.00 0.00 C ATOM 669 CD GLU A 143 10.174 31.297 -27.421 1.00 0.00 C ATOM 670 OE1 GLU A 143 11.349 31.046 -27.061 1.00 0.00 O ATOM 671 OE2 GLU A 143 9.884 31.545 -28.616 1.00 0.00 O ATOM 0 H GLU A 143 7.602 27.773 -25.301 1.00 0.00 H new ATOM 0 HA GLU A 143 7.980 30.317 -24.066 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.399 29.242 -25.859 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.090 29.492 -26.996 1.00 0.00 H new ATOM 0 HG2 GLU A 143 8.238 31.936 -26.706 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.437 31.749 -25.441 1.00 0.00 H new ATOM 678 N ASP A 144 5.300 30.015 -25.983 1.00 0.00 N ATOM 679 CA ASP A 144 3.986 30.614 -26.258 1.00 0.00 C ATOM 680 C ASP A 144 3.134 30.772 -24.984 1.00 0.00 C ATOM 681 O ASP A 144 2.465 31.794 -24.815 1.00 0.00 O ATOM 682 CB ASP A 144 3.255 29.771 -27.313 1.00 0.00 C ATOM 683 CG ASP A 144 1.909 30.391 -27.717 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.914 31.415 -28.441 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.851 29.835 -27.333 1.00 0.00 O ATOM 0 H ASP A 144 5.419 29.091 -26.399 1.00 0.00 H new ATOM 0 HA ASP A 144 4.145 31.621 -26.644 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.886 29.669 -28.196 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.089 28.767 -26.922 1.00 0.00 H new ATOM 690 N ALA A 145 3.209 29.816 -24.049 1.00 0.00 N ATOM 691 CA ALA A 145 2.562 29.916 -22.737 1.00 0.00 C ATOM 692 C ALA A 145 3.136 31.051 -21.863 1.00 0.00 C ATOM 693 O ALA A 145 2.389 31.673 -21.103 1.00 0.00 O ATOM 694 CB ALA A 145 2.653 28.553 -22.037 1.00 0.00 C ATOM 0 H ALA A 145 3.724 28.946 -24.184 1.00 0.00 H new ATOM 0 HA ALA A 145 1.516 30.181 -22.890 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.175 28.614 -21.059 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.148 27.799 -22.641 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.700 28.277 -21.913 1.00 0.00 H new