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+ -156:sc= 0.895 (180deg=0.576) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 12.078 20.863 -29.174 1.00 0.00 N ATOM 557 CA GLU A 136 11.672 22.019 -29.985 1.00 0.00 C ATOM 558 C GLU A 136 10.149 22.219 -29.969 1.00 0.00 C ATOM 559 O GLU A 136 9.671 23.353 -30.021 1.00 0.00 O ATOM 560 CB GLU A 136 12.171 21.869 -31.432 1.00 0.00 C ATOM 561 CG GLU A 136 13.696 21.737 -31.564 1.00 0.00 C ATOM 562 CD GLU A 136 14.439 22.984 -31.060 1.00 0.00 C ATOM 563 OE1 GLU A 136 14.348 24.050 -31.713 1.00 0.00 O ATOM 564 OE2 GLU A 136 15.139 22.902 -30.022 1.00 0.00 O ATOM 0 HA GLU A 136 12.130 22.903 -29.541 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.702 20.991 -31.877 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.841 22.733 -32.009 1.00 0.00 H new ATOM 0 HG2 GLU A 136 14.032 20.866 -31.002 1.00 0.00 H new ATOM 0 HG3 GLU A 136 13.953 21.562 -32.609 1.00 0.00 H new ATOM 571 N ASP A 137 9.374 21.137 -29.832 1.00 0.00 N ATOM 572 CA ASP A 137 7.924 21.204 -29.628 1.00 0.00 C ATOM 573 C ASP A 137 7.576 21.651 -28.197 1.00 0.00 C ATOM 574 O ASP A 137 6.675 22.472 -28.004 1.00 0.00 O ATOM 575 CB ASP A 137 7.304 19.839 -29.962 1.00 0.00 C ATOM 576 CG ASP A 137 5.772 19.864 -29.859 1.00 0.00 C ATOM 577 OD1 ASP A 137 5.120 20.440 -30.762 1.00 0.00 O ATOM 578 OD2 ASP A 137 5.224 19.284 -28.890 1.00 0.00 O ATOM 0 H ASP A 137 9.738 20.185 -29.860 1.00 0.00 H new ATOM 0 HA ASP A 137 7.505 21.955 -30.297 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.595 19.545 -30.971 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.701 19.084 -29.283 1.00 0.00 H new ATOM 583 N ALA A 138 8.342 21.184 -27.203 1.00 0.00 N ATOM 584 CA ALA A 138 8.274 21.672 -25.826 1.00 0.00 C ATOM 585 C ALA A 138 8.663 23.156 -25.732 1.00 0.00 C ATOM 586 O ALA A 138 7.972 23.923 -25.061 1.00 0.00 O ATOM 587 CB ALA A 138 9.166 20.789 -24.944 1.00 0.00 C ATOM 0 H ALA A 138 9.034 20.447 -27.338 1.00 0.00 H new ATOM 0 HA ALA A 138 7.246 21.606 -25.470 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.124 21.143 -23.914 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.815 19.758 -24.988 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.194 20.838 -25.302 1.00 0.00 H new ATOM 593 N LYS A 139 9.706 23.593 -26.449 1.00 0.00 N ATOM 594 CA LYS A 139 10.063 25.013 -26.564 1.00 0.00 C ATOM 595 C LYS A 139 8.916 25.833 -27.173 1.00 0.00 C ATOM 596 O LYS A 139 8.533 26.847 -26.593 1.00 0.00 O ATOM 597 CB LYS A 139 11.372 25.164 -27.363 1.00 0.00 C ATOM 598 CG LYS A 139 11.816 26.635 -27.477 1.00 0.00 C ATOM 599 CD LYS A 139 13.143 26.753 -28.238 1.00 0.00 C ATOM 600 CE LYS A 139 13.657 28.201 -28.307 1.00 0.00 C ATOM 601 NZ LYS A 139 12.832 29.072 -29.185 1.00 0.00 N ATOM 0 H LYS A 139 10.327 22.971 -26.967 1.00 0.00 H new ATOM 0 HA LYS A 139 10.231 25.413 -25.564 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.159 24.585 -26.881 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.237 24.748 -28.362 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.046 27.212 -27.990 1.00 0.00 H new ATOM 0 HG3 LYS A 139 11.925 27.064 -26.481 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.893 26.128 -27.753 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.013 26.369 -29.250 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.675 28.622 -27.302 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.685 28.198 -28.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 13.407 29.872 -29.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 12.495 28.523 -30.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 12.016 29.432 -28.649 1.00 0.00 H new ATOM 615 N ASN A 140 8.322 25.388 -28.286 1.00 0.00 N ATOM 616 CA ASN A 140 7.206 26.084 -28.932 1.00 0.00 C ATOM 617 C ASN A 140 5.993 26.255 -27.991 1.00 0.00 C ATOM 618 O ASN A 140 5.463 27.363 -27.864 1.00 0.00 O ATOM 619 CB ASN A 140 6.832 25.339 -30.223 1.00 0.00 C ATOM 620 CG ASN A 140 5.720 26.050 -30.989 1.00 0.00 C ATOM 621 OD1 ASN A 140 4.539 25.797 -30.782 1.00 0.00 O ATOM 622 ND2 ASN A 140 6.062 26.961 -31.884 1.00 0.00 N ATOM 0 H ASN A 140 8.603 24.532 -28.765 1.00 0.00 H new ATOM 0 HA ASN A 140 7.524 27.096 -29.182 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.712 25.251 -30.860 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.514 24.326 -29.978 1.00 0.00 H new ATOM 0 HD21 ASN A 140 5.341 27.458 -32.407 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.047 27.167 -32.051 1.00 0.00 H new ATOM 629 N ALA A 141 5.610 25.198 -27.263 1.00 0.00 N ATOM 630 CA ALA A 141 4.517 25.235 -26.286 1.00 0.00 C ATOM 631 C ALA A 141 4.810 26.178 -25.104 1.00 0.00 C ATOM 632 O ALA A 141 3.965 27.004 -24.751 1.00 0.00 O ATOM 633 CB ALA A 141 4.245 23.798 -25.820 1.00 0.00 C ATOM 0 H ALA A 141 6.056 24.284 -27.338 1.00 0.00 H new ATOM 0 HA ALA A 141 3.626 25.645 -26.762 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.434 23.799 -25.091 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.963 23.185 -26.676 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.145 23.388 -25.361 1.00 0.00 H new ATOM 639 N ARG A 142 6.019 26.106 -24.531 1.00 0.00 N ATOM 640 CA ARG A 142 6.468 26.977 -23.432 1.00 0.00 C ATOM 641 C ARG A 142 6.559 28.449 -23.857 1.00 0.00 C ATOM 642 O ARG A 142 6.150 29.331 -23.102 1.00 0.00 O ATOM 643 CB ARG A 142 7.834 26.496 -22.915 1.00 0.00 C ATOM 644 CG ARG A 142 7.729 25.196 -22.095 1.00 0.00 C ATOM 645 CD ARG A 142 9.101 24.541 -21.889 1.00 0.00 C ATOM 646 NE ARG A 142 10.024 25.410 -21.133 1.00 0.00 N ATOM 647 CZ ARG A 142 11.351 25.380 -21.175 1.00 0.00 C ATOM 648 NH1 ARG A 142 12.015 24.509 -21.909 1.00 0.00 N ATOM 649 NH2 ARG A 142 12.044 26.242 -20.463 1.00 0.00 N ATOM 0 H ARG A 142 6.726 25.430 -24.822 1.00 0.00 H new ATOM 0 HA ARG A 142 5.725 26.914 -22.637 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.503 26.336 -23.760 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.281 27.276 -22.298 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.280 25.413 -21.126 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.065 24.497 -22.604 1.00 0.00 H new ATOM 0 HD2 ARG A 142 8.976 23.597 -21.358 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.539 24.305 -22.859 1.00 0.00 H new ATOM 0 HE ARG A 142 9.600 26.103 -20.516 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.509 23.825 -22.472 1.00 0.00 H new ATOM 0 HH12 ARG A 142 13.035 24.519 -21.914 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.562 26.929 -19.883 1.00 0.00 H new ATOM 0 HH22 ARG A 142 13.063 26.224 -20.491 1.00 0.00 H new ATOM 663 N GLU A 143 7.056 28.718 -25.064 1.00 0.00 N ATOM 664 CA GLU A 143 7.207 30.062 -25.627 1.00 0.00 C ATOM 665 C GLU A 143 5.841 30.716 -25.891 1.00 0.00 C ATOM 666 O GLU A 143 5.636 31.875 -25.529 1.00 0.00 O ATOM 667 CB GLU A 143 8.059 29.959 -26.902 1.00 0.00 C ATOM 668 CG GLU A 143 8.474 31.311 -27.493 1.00 0.00 C ATOM 669 CD GLU A 143 9.382 31.111 -28.717 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.466 30.493 -28.581 1.00 0.00 O ATOM 671 OE2 GLU A 143 9.021 31.577 -29.824 1.00 0.00 O ATOM 0 H GLU A 143 7.375 27.985 -25.697 1.00 0.00 H new ATOM 0 HA GLU A 143 7.714 30.710 -24.912 1.00 0.00 H new ATOM 0 HB2 GLU A 143 8.956 29.382 -26.680 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.500 29.403 -27.655 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.587 31.876 -27.780 1.00 0.00 H new ATOM 0 HG3 GLU A 143 8.996 31.899 -26.738 1.00 0.00 H new ATOM 678 N ASP A 144 4.877 29.968 -26.440 1.00 0.00 N ATOM 679 CA ASP A 144 3.498 30.434 -26.635 1.00 0.00 C ATOM 680 C ASP A 144 2.776 30.690 -25.299 1.00 0.00 C ATOM 681 O ASP A 144 2.140 31.733 -25.135 1.00 0.00 O ATOM 682 CB ASP A 144 2.738 29.409 -27.489 1.00 0.00 C ATOM 683 CG ASP A 144 1.298 29.858 -27.782 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.114 30.768 -28.627 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.355 29.286 -27.185 1.00 0.00 O ATOM 0 H ASP A 144 5.033 29.014 -26.765 1.00 0.00 H new ATOM 0 HA ASP A 144 3.527 31.392 -27.155 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.268 29.256 -28.429 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.720 28.449 -26.973 1.00 0.00 H new ATOM 690 N ALA A 145 2.916 29.780 -24.325 1.00 0.00 N ATOM 691 CA ALA A 145 2.325 29.921 -22.991 1.00 0.00 C ATOM 692 C ALA A 145 2.924 31.093 -22.189 1.00 0.00 C ATOM 693 O ALA A 145 2.195 31.783 -21.472 1.00 0.00 O ATOM 694 CB ALA A 145 2.485 28.588 -22.246 1.00 0.00 C ATOM 0 H ALA A 145 3.448 28.918 -24.444 1.00 0.00 H new ATOM 0 HA ALA A 145 1.268 30.162 -23.104 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.051 28.673 -21.250 1.00 0.00 H new ATOM 0 HB2 ALA A 145 1.974 27.799 -22.798 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.544 28.344 -22.160 1.00 0.00 H new