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+ -178:sc= 1.1 (180deg=1.07) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 12.417 21.846 -30.057 1.00 0.00 N ATOM 557 CA GLU A 136 11.749 22.959 -30.745 1.00 0.00 C ATOM 558 C GLU A 136 10.220 22.955 -30.579 1.00 0.00 C ATOM 559 O GLU A 136 9.602 24.021 -30.546 1.00 0.00 O ATOM 560 CB GLU A 136 12.166 23.014 -32.226 1.00 0.00 C ATOM 561 CG GLU A 136 11.769 21.784 -33.053 1.00 0.00 C ATOM 562 CD GLU A 136 12.216 21.943 -34.513 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.389 21.633 -34.830 1.00 0.00 O ATOM 564 OE2 GLU A 136 11.396 22.379 -35.357 1.00 0.00 O ATOM 0 HA GLU A 136 12.088 23.873 -30.258 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.722 23.899 -32.681 1.00 0.00 H new ATOM 0 HB3 GLU A 136 13.248 23.137 -32.280 1.00 0.00 H new ATOM 0 HG2 GLU A 136 12.222 20.890 -32.624 1.00 0.00 H new ATOM 0 HG3 GLU A 136 10.689 21.645 -33.011 1.00 0.00 H new ATOM 571 N ASP A 137 9.604 21.782 -30.408 1.00 0.00 N ATOM 572 CA ASP A 137 8.166 21.651 -30.154 1.00 0.00 C ATOM 573 C ASP A 137 7.832 21.950 -28.683 1.00 0.00 C ATOM 574 O ASP A 137 6.880 22.682 -28.395 1.00 0.00 O ATOM 575 CB ASP A 137 7.707 20.243 -30.560 1.00 0.00 C ATOM 576 CG ASP A 137 6.192 20.060 -30.377 1.00 0.00 C ATOM 577 OD1 ASP A 137 5.418 20.635 -31.178 1.00 0.00 O ATOM 578 OD2 ASP A 137 5.784 19.323 -29.447 1.00 0.00 O ATOM 0 H ASP A 137 10.094 20.888 -30.442 1.00 0.00 H new ATOM 0 HA ASP A 137 7.628 22.384 -30.755 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.972 20.061 -31.602 1.00 0.00 H new ATOM 0 HB3 ASP A 137 8.237 19.502 -29.962 1.00 0.00 H new ATOM 583 N ALA A 138 8.664 21.454 -27.758 1.00 0.00 N ATOM 584 CA ALA A 138 8.580 21.799 -26.340 1.00 0.00 C ATOM 585 C ALA A 138 8.849 23.294 -26.102 1.00 0.00 C ATOM 586 O ALA A 138 8.177 23.922 -25.286 1.00 0.00 O ATOM 587 CB ALA A 138 9.562 20.912 -25.562 1.00 0.00 C ATOM 0 H ALA A 138 9.416 20.800 -27.977 1.00 0.00 H new ATOM 0 HA ALA A 138 7.567 21.615 -25.982 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.512 21.157 -24.501 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.298 19.864 -25.705 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.575 21.084 -25.926 1.00 0.00 H new ATOM 593 N LYS A 139 9.807 23.892 -26.817 1.00 0.00 N ATOM 594 CA LYS A 139 10.083 25.333 -26.791 1.00 0.00 C ATOM 595 C LYS A 139 8.889 26.139 -27.319 1.00 0.00 C ATOM 596 O LYS A 139 8.446 27.057 -26.633 1.00 0.00 O ATOM 597 CB LYS A 139 11.383 25.607 -27.568 1.00 0.00 C ATOM 598 CG LYS A 139 11.766 27.091 -27.622 1.00 0.00 C ATOM 599 CD LYS A 139 13.120 27.268 -28.328 1.00 0.00 C ATOM 600 CE LYS A 139 13.569 28.736 -28.386 1.00 0.00 C ATOM 601 NZ LYS A 139 12.730 29.557 -29.295 1.00 0.00 N ATOM 0 H LYS A 139 10.426 23.377 -27.444 1.00 0.00 H new ATOM 0 HA LYS A 139 10.227 25.664 -25.762 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.197 25.047 -27.107 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.274 25.231 -28.585 1.00 0.00 H new ATOM 0 HG2 LYS A 139 10.996 27.653 -28.151 1.00 0.00 H new ATOM 0 HG3 LYS A 139 11.819 27.497 -26.612 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.876 26.681 -27.807 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.051 26.873 -29.341 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.535 29.162 -27.383 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.607 28.781 -28.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 13.097 30.530 -29.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 12.755 29.150 -30.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 11.750 29.567 -28.948 1.00 0.00 H new ATOM 615 N ASN A 140 8.306 25.769 -28.465 1.00 0.00 N ATOM 616 CA ASN A 140 7.116 26.438 -29.007 1.00 0.00 C ATOM 617 C ASN A 140 5.935 26.433 -28.011 1.00 0.00 C ATOM 618 O ASN A 140 5.339 27.484 -27.748 1.00 0.00 O ATOM 619 CB ASN A 140 6.736 25.776 -30.341 1.00 0.00 C ATOM 620 CG ASN A 140 5.505 26.417 -30.974 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.463 27.616 -31.228 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.466 25.645 -31.240 1.00 0.00 N ATOM 0 H ASN A 140 8.644 24.999 -29.042 1.00 0.00 H new ATOM 0 HA ASN A 140 7.354 27.488 -29.179 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.576 25.847 -31.032 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.547 24.715 -30.177 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.626 26.046 -31.658 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.504 24.648 -31.028 1.00 0.00 H new ATOM 629 N ALA A 141 5.643 25.279 -27.396 1.00 0.00 N ATOM 630 CA ALA A 141 4.581 25.140 -26.394 1.00 0.00 C ATOM 631 C ALA A 141 4.841 25.982 -25.131 1.00 0.00 C ATOM 632 O ALA A 141 3.961 26.735 -24.704 1.00 0.00 O ATOM 633 CB ALA A 141 4.419 23.649 -26.069 1.00 0.00 C ATOM 0 H ALA A 141 6.142 24.409 -27.582 1.00 0.00 H new ATOM 0 HA ALA A 141 3.650 25.530 -26.806 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.633 23.522 -25.325 1.00 0.00 H new ATOM 0 HB2 ALA A 141 4.151 23.106 -26.975 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.358 23.258 -25.676 1.00 0.00 H new ATOM 639 N ARG A 142 6.057 25.912 -24.569 1.00 0.00 N ATOM 640 CA ARG A 142 6.452 26.696 -23.389 1.00 0.00 C ATOM 641 C ARG A 142 6.455 28.204 -23.670 1.00 0.00 C ATOM 642 O ARG A 142 5.947 28.972 -22.853 1.00 0.00 O ATOM 643 CB ARG A 142 7.832 26.246 -22.883 1.00 0.00 C ATOM 644 CG ARG A 142 7.772 24.881 -22.174 1.00 0.00 C ATOM 645 CD ARG A 142 9.167 24.374 -21.788 1.00 0.00 C ATOM 646 NE ARG A 142 9.970 24.042 -22.979 1.00 0.00 N ATOM 647 CZ ARG A 142 11.270 23.770 -23.011 1.00 0.00 C ATOM 648 NH1 ARG A 142 12.001 23.748 -21.916 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.863 23.512 -24.156 1.00 0.00 N ATOM 0 H ARG A 142 6.798 25.307 -24.922 1.00 0.00 H new ATOM 0 HA ARG A 142 5.708 26.510 -22.615 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.524 26.188 -23.723 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.227 26.994 -22.196 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.156 24.964 -21.279 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.290 24.154 -22.827 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.682 25.134 -21.201 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.072 23.492 -21.154 1.00 0.00 H new ATOM 0 HE ARG A 142 9.476 24.019 -23.871 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.571 23.943 -21.012 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.997 23.536 -21.972 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.325 23.520 -25.022 1.00 0.00 H new ATOM 0 HH22 ARG A 142 12.861 23.303 -24.178 1.00 0.00 H new ATOM 663 N GLU A 143 6.966 28.637 -24.825 1.00 0.00 N ATOM 664 CA GLU A 143 7.006 30.053 -25.195 1.00 0.00 C ATOM 665 C GLU A 143 5.606 30.629 -25.422 1.00 0.00 C ATOM 666 O GLU A 143 5.362 31.745 -24.975 1.00 0.00 O ATOM 667 CB GLU A 143 7.899 30.303 -26.420 1.00 0.00 C ATOM 668 CG GLU A 143 9.389 30.200 -26.065 1.00 0.00 C ATOM 669 CD GLU A 143 10.287 30.620 -27.235 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.124 30.097 -28.363 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.199 31.454 -27.034 1.00 0.00 O ATOM 0 H GLU A 143 7.363 28.016 -25.530 1.00 0.00 H new ATOM 0 HA GLU A 143 7.447 30.577 -24.347 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.659 29.579 -27.199 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.689 31.292 -26.828 1.00 0.00 H new ATOM 0 HG2 GLU A 143 9.601 30.830 -25.201 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.623 29.175 -25.777 1.00 0.00 H new ATOM 678 N ASP A 144 4.657 29.898 -26.020 1.00 0.00 N ATOM 679 CA ASP A 144 3.262 30.365 -26.111 1.00 0.00 C ATOM 680 C ASP A 144 2.575 30.413 -24.731 1.00 0.00 C ATOM 681 O ASP A 144 1.912 31.402 -24.401 1.00 0.00 O ATOM 682 CB ASP A 144 2.473 29.493 -27.099 1.00 0.00 C ATOM 683 CG ASP A 144 1.024 29.987 -27.265 1.00 0.00 C ATOM 684 OD1 ASP A 144 0.825 31.158 -27.674 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.088 29.197 -26.993 1.00 0.00 O ATOM 0 H ASP A 144 4.825 28.987 -26.446 1.00 0.00 H new ATOM 0 HA ASP A 144 3.277 31.388 -26.487 1.00 0.00 H new ATOM 0 HB2 ASP A 144 2.972 29.498 -28.068 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.467 28.461 -26.749 1.00 0.00 H new ATOM 690 N ALA A 145 2.791 29.388 -23.894 1.00 0.00 N ATOM 691 CA ALA A 145 2.263 29.326 -22.527 1.00 0.00 C ATOM 692 C ALA A 145 2.828 30.418 -21.594 1.00 0.00 C ATOM 693 O ALA A 145 2.143 30.830 -20.657 1.00 0.00 O ATOM 694 CB ALA A 145 2.516 27.919 -21.970 1.00 0.00 C ATOM 0 H ALA A 145 3.344 28.570 -24.152 1.00 0.00 H new ATOM 0 HA ALA A 145 1.193 29.527 -22.570 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.129 27.855 -20.953 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.012 27.183 -22.597 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.587 27.717 -21.964 1.00 0.00 H new