USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 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+ -161:sc= 1.2 (180deg=1.12) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.029 21.726 -31.134 1.00 0.00 N ATOM 557 CA GLU A 136 9.994 22.476 -31.858 1.00 0.00 C ATOM 558 C GLU A 136 8.697 22.577 -31.053 1.00 0.00 C ATOM 559 O GLU A 136 8.384 23.656 -30.560 1.00 0.00 O ATOM 560 CB GLU A 136 9.751 21.903 -33.266 1.00 0.00 C ATOM 561 CG GLU A 136 10.954 22.084 -34.200 1.00 0.00 C ATOM 562 CD GLU A 136 10.568 21.787 -35.656 1.00 0.00 C ATOM 563 OE1 GLU A 136 10.562 20.599 -36.057 1.00 0.00 O ATOM 564 OE2 GLU A 136 10.271 22.742 -36.412 1.00 0.00 O ATOM 0 HA GLU A 136 10.368 23.491 -31.988 1.00 0.00 H new ATOM 0 HB2 GLU A 136 9.517 20.842 -33.185 1.00 0.00 H new ATOM 0 HB3 GLU A 136 8.880 22.389 -33.705 1.00 0.00 H new ATOM 0 HG2 GLU A 136 11.331 23.104 -34.120 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.762 21.421 -33.891 1.00 0.00 H new ATOM 571 N ASP A 137 7.942 21.485 -30.889 1.00 0.00 N ATOM 572 CA ASP A 137 6.623 21.530 -30.240 1.00 0.00 C ATOM 573 C ASP A 137 6.703 21.907 -28.749 1.00 0.00 C ATOM 574 O ASP A 137 5.865 22.662 -28.252 1.00 0.00 O ATOM 575 CB ASP A 137 5.926 20.176 -30.432 1.00 0.00 C ATOM 576 CG ASP A 137 4.487 20.183 -29.890 1.00 0.00 C ATOM 577 OD1 ASP A 137 3.610 20.812 -30.528 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.235 19.540 -28.843 1.00 0.00 O ATOM 0 H ASP A 137 8.222 20.554 -31.198 1.00 0.00 H new ATOM 0 HA ASP A 137 6.039 22.319 -30.714 1.00 0.00 H new ATOM 0 HB2 ASP A 137 5.912 19.923 -31.492 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.499 19.399 -29.927 1.00 0.00 H new ATOM 583 N ALA A 138 7.744 21.435 -28.053 1.00 0.00 N ATOM 584 CA ALA A 138 7.950 21.710 -26.629 1.00 0.00 C ATOM 585 C ALA A 138 8.612 23.079 -26.404 1.00 0.00 C ATOM 586 O ALA A 138 8.222 23.806 -25.491 1.00 0.00 O ATOM 587 CB ALA A 138 8.746 20.561 -26.003 1.00 0.00 C ATOM 0 H ALA A 138 8.470 20.849 -28.465 1.00 0.00 H new ATOM 0 HA ALA A 138 6.982 21.767 -26.131 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.902 20.761 -24.943 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.192 19.629 -26.119 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.711 20.473 -26.501 1.00 0.00 H new ATOM 593 N LYS A 139 9.549 23.479 -27.274 1.00 0.00 N ATOM 594 CA LYS A 139 10.102 24.839 -27.302 1.00 0.00 C ATOM 595 C LYS A 139 8.984 25.878 -27.527 1.00 0.00 C ATOM 596 O LYS A 139 8.865 26.843 -26.769 1.00 0.00 O ATOM 597 CB LYS A 139 11.206 24.868 -28.379 1.00 0.00 C ATOM 598 CG LYS A 139 12.203 26.038 -28.279 1.00 0.00 C ATOM 599 CD LYS A 139 11.706 27.430 -28.706 1.00 0.00 C ATOM 600 CE LYS A 139 11.145 27.442 -30.134 1.00 0.00 C ATOM 601 NZ LYS A 139 10.969 28.826 -30.639 1.00 0.00 N ATOM 0 H LYS A 139 9.947 22.863 -27.983 1.00 0.00 H new ATOM 0 HA LYS A 139 10.549 25.110 -26.346 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.764 23.933 -28.327 1.00 0.00 H new ATOM 0 HB3 LYS A 139 10.731 24.902 -29.360 1.00 0.00 H new ATOM 0 HG2 LYS A 139 12.542 26.104 -27.245 1.00 0.00 H new ATOM 0 HG3 LYS A 139 13.074 25.791 -28.885 1.00 0.00 H new ATOM 0 HD2 LYS A 139 10.934 27.765 -28.013 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.528 28.143 -28.636 1.00 0.00 H new ATOM 0 HE2 LYS A 139 11.818 26.896 -30.795 1.00 0.00 H new ATOM 0 HE3 LYS A 139 10.187 26.922 -30.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 10.310 28.821 -31.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 10.586 29.426 -29.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 11.888 29.203 -30.947 1.00 0.00 H new ATOM 615 N ASN A 140 8.102 25.637 -28.503 1.00 0.00 N ATOM 616 CA ASN A 140 6.934 26.472 -28.792 1.00 0.00 C ATOM 617 C ASN A 140 5.932 26.513 -27.624 1.00 0.00 C ATOM 618 O ASN A 140 5.476 27.596 -27.263 1.00 0.00 O ATOM 619 CB ASN A 140 6.263 25.970 -30.081 1.00 0.00 C ATOM 620 CG ASN A 140 5.045 26.809 -30.458 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.146 28.000 -30.729 1.00 0.00 O ATOM 622 ND2 ASN A 140 3.862 26.219 -30.478 1.00 0.00 N ATOM 0 H ASN A 140 8.184 24.836 -29.129 1.00 0.00 H new ATOM 0 HA ASN A 140 7.276 27.498 -28.931 1.00 0.00 H new ATOM 0 HB2 ASN A 140 6.985 25.992 -30.897 1.00 0.00 H new ATOM 0 HB3 ASN A 140 5.961 24.931 -29.951 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.029 26.755 -30.720 1.00 0.00 H new ATOM 0 HD22 ASN A 140 3.783 25.228 -30.252 1.00 0.00 H new ATOM 629 N ALA A 141 5.631 25.373 -26.985 1.00 0.00 N ATOM 630 CA ALA A 141 4.742 25.324 -25.816 1.00 0.00 C ATOM 631 C ALA A 141 5.283 26.145 -24.629 1.00 0.00 C ATOM 632 O ALA A 141 4.541 26.934 -24.041 1.00 0.00 O ATOM 633 CB ALA A 141 4.506 23.858 -25.435 1.00 0.00 C ATOM 0 H ALA A 141 5.996 24.462 -27.263 1.00 0.00 H new ATOM 0 HA ALA A 141 3.791 25.787 -26.081 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.847 23.809 -24.568 1.00 0.00 H new ATOM 0 HB2 ALA A 141 4.044 23.334 -26.272 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.459 23.387 -25.194 1.00 0.00 H new ATOM 639 N ARG A 142 6.581 26.017 -24.318 1.00 0.00 N ATOM 640 CA ARG A 142 7.255 26.783 -23.257 1.00 0.00 C ATOM 641 C ARG A 142 7.300 28.289 -23.560 1.00 0.00 C ATOM 642 O ARG A 142 7.082 29.102 -22.658 1.00 0.00 O ATOM 643 CB ARG A 142 8.678 26.238 -23.049 1.00 0.00 C ATOM 644 CG ARG A 142 8.680 24.873 -22.344 1.00 0.00 C ATOM 645 CD ARG A 142 10.095 24.284 -22.315 1.00 0.00 C ATOM 646 NE ARG A 142 10.133 22.996 -21.597 1.00 0.00 N ATOM 647 CZ ARG A 142 10.280 22.817 -20.288 1.00 0.00 C ATOM 648 NH1 ARG A 142 10.396 23.824 -19.445 1.00 0.00 N ATOM 649 NH2 ARG A 142 10.312 21.596 -19.800 1.00 0.00 N ATOM 0 H ARG A 142 7.202 25.369 -24.803 1.00 0.00 H new ATOM 0 HA ARG A 142 6.675 26.660 -22.343 1.00 0.00 H new ATOM 0 HB2 ARG A 142 9.175 26.147 -24.015 1.00 0.00 H new ATOM 0 HB3 ARG A 142 9.255 26.950 -22.459 1.00 0.00 H new ATOM 0 HG2 ARG A 142 8.305 24.982 -21.327 1.00 0.00 H new ATOM 0 HG3 ARG A 142 8.006 24.190 -22.861 1.00 0.00 H new ATOM 0 HD2 ARG A 142 10.452 24.143 -23.335 1.00 0.00 H new ATOM 0 HD3 ARG A 142 10.773 24.989 -21.835 1.00 0.00 H new ATOM 0 HE ARG A 142 10.036 22.154 -22.165 1.00 0.00 H new ATOM 0 HH11 ARG A 142 10.375 24.783 -19.791 1.00 0.00 H new ATOM 0 HH12 ARG A 142 10.507 23.644 -18.447 1.00 0.00 H new ATOM 0 HH21 ARG A 142 10.224 20.795 -20.425 1.00 0.00 H new ATOM 0 HH22 ARG A 142 10.425 21.451 -18.797 1.00 0.00 H new ATOM 663 N GLU A 143 7.539 28.663 -24.819 1.00 0.00 N ATOM 664 CA GLU A 143 7.540 30.055 -25.278 1.00 0.00 C ATOM 665 C GLU A 143 6.138 30.681 -25.175 1.00 0.00 C ATOM 666 O GLU A 143 5.978 31.750 -24.587 1.00 0.00 O ATOM 667 CB GLU A 143 8.080 30.101 -26.718 1.00 0.00 C ATOM 668 CG GLU A 143 8.286 31.526 -27.248 1.00 0.00 C ATOM 669 CD GLU A 143 8.778 31.525 -28.704 1.00 0.00 C ATOM 670 OE1 GLU A 143 9.689 30.734 -29.046 1.00 0.00 O ATOM 671 OE2 GLU A 143 8.268 32.330 -29.519 1.00 0.00 O ATOM 0 H GLU A 143 7.741 27.995 -25.562 1.00 0.00 H new ATOM 0 HA GLU A 143 8.189 30.649 -24.635 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.029 29.566 -26.759 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.388 29.574 -27.374 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.349 32.078 -27.181 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.009 32.047 -26.620 1.00 0.00 H new ATOM 678 N ASP A 144 5.109 30.000 -25.689 1.00 0.00 N ATOM 679 CA ASP A 144 3.721 30.477 -25.702 1.00 0.00 C ATOM 680 C ASP A 144 3.117 30.581 -24.291 1.00 0.00 C ATOM 681 O ASP A 144 2.429 31.556 -23.995 1.00 0.00 O ATOM 682 CB ASP A 144 2.884 29.547 -26.591 1.00 0.00 C ATOM 683 CG ASP A 144 1.431 30.025 -26.727 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.187 30.994 -27.486 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.534 29.411 -26.099 1.00 0.00 O ATOM 0 H ASP A 144 5.220 29.081 -26.117 1.00 0.00 H new ATOM 0 HA ASP A 144 3.712 31.488 -26.108 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.339 29.487 -27.580 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.896 28.540 -26.173 1.00 0.00 H new ATOM 690 N ALA A 145 3.422 29.626 -23.401 1.00 0.00 N ATOM 691 CA ALA A 145 2.959 29.639 -22.010 1.00 0.00 C ATOM 692 C ALA A 145 3.490 30.840 -21.201 1.00 0.00 C ATOM 693 O ALA A 145 2.824 31.285 -20.263 1.00 0.00 O ATOM 694 CB ALA A 145 3.348 28.307 -21.354 1.00 0.00 C ATOM 0 H ALA A 145 4.001 28.818 -23.630 1.00 0.00 H new ATOM 0 HA ALA A 145 1.875 29.755 -22.014 1.00 0.00 H new ATOM 0 HB1 ALA A 145 3.011 28.300 -20.318 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.879 27.485 -21.894 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.431 28.189 -21.384 1.00 0.00 H new