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+ 170:sc= 1.07 (180deg=0.983) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.413 20.909 -30.271 1.00 0.00 N ATOM 557 CA GLU A 136 11.106 22.252 -30.784 1.00 0.00 C ATOM 558 C GLU A 136 9.608 22.596 -30.739 1.00 0.00 C ATOM 559 O GLU A 136 9.262 23.752 -30.503 1.00 0.00 O ATOM 560 CB GLU A 136 11.728 22.440 -32.177 1.00 0.00 C ATOM 561 CG GLU A 136 11.614 23.888 -32.677 1.00 0.00 C ATOM 562 CD GLU A 136 12.780 24.257 -33.601 1.00 0.00 C ATOM 563 OE1 GLU A 136 12.682 24.045 -34.832 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.801 24.777 -33.086 1.00 0.00 O ATOM 0 HA GLU A 136 11.566 22.976 -30.111 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.778 22.151 -32.145 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.235 21.774 -32.885 1.00 0.00 H new ATOM 0 HG2 GLU A 136 10.672 24.017 -33.209 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.594 24.568 -31.825 1.00 0.00 H new ATOM 571 N ASP A 137 8.710 21.615 -30.849 1.00 0.00 N ATOM 572 CA ASP A 137 7.277 21.812 -30.605 1.00 0.00 C ATOM 573 C ASP A 137 6.979 22.041 -29.111 1.00 0.00 C ATOM 574 O ASP A 137 6.187 22.918 -28.763 1.00 0.00 O ATOM 575 CB ASP A 137 6.505 20.604 -31.154 1.00 0.00 C ATOM 576 CG ASP A 137 4.985 20.776 -31.008 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.393 21.562 -31.784 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.386 20.105 -30.133 1.00 0.00 O ATOM 0 H ASP A 137 8.955 20.660 -31.110 1.00 0.00 H new ATOM 0 HA ASP A 137 6.950 22.713 -31.125 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.754 20.462 -32.206 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.820 19.703 -30.628 1.00 0.00 H new ATOM 583 N ALA A 138 7.670 21.312 -28.223 1.00 0.00 N ATOM 584 CA ALA A 138 7.593 21.513 -26.775 1.00 0.00 C ATOM 585 C ALA A 138 8.264 22.824 -26.335 1.00 0.00 C ATOM 586 O ALA A 138 7.767 23.512 -25.443 1.00 0.00 O ATOM 587 CB ALA A 138 8.220 20.294 -26.082 1.00 0.00 C ATOM 0 H ALA A 138 8.303 20.560 -28.496 1.00 0.00 H new ATOM 0 HA ALA A 138 6.547 21.604 -26.482 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.172 20.425 -25.001 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.673 19.394 -26.363 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.261 20.196 -26.390 1.00 0.00 H new ATOM 593 N LYS A 139 9.381 23.207 -26.966 1.00 0.00 N ATOM 594 CA LYS A 139 10.013 24.524 -26.776 1.00 0.00 C ATOM 595 C LYS A 139 9.067 25.672 -27.179 1.00 0.00 C ATOM 596 O LYS A 139 8.876 26.615 -26.407 1.00 0.00 O ATOM 597 CB LYS A 139 11.324 24.537 -27.578 1.00 0.00 C ATOM 598 CG LYS A 139 12.154 25.821 -27.408 1.00 0.00 C ATOM 599 CD LYS A 139 13.488 25.757 -28.173 1.00 0.00 C ATOM 600 CE LYS A 139 13.277 25.598 -29.686 1.00 0.00 C ATOM 601 NZ LYS A 139 14.556 25.549 -30.438 1.00 0.00 N ATOM 0 H LYS A 139 9.877 22.610 -27.628 1.00 0.00 H new ATOM 0 HA LYS A 139 10.233 24.687 -25.721 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.930 23.683 -27.276 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.092 24.405 -28.635 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.576 26.675 -27.761 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.352 25.986 -26.349 1.00 0.00 H new ATOM 0 HD2 LYS A 139 14.060 26.664 -27.980 1.00 0.00 H new ATOM 0 HD3 LYS A 139 14.080 24.921 -27.800 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.712 24.685 -29.877 1.00 0.00 H new ATOM 0 HE3 LYS A 139 12.675 26.428 -30.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.369 25.273 -31.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.005 26.487 -30.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 15.191 24.853 -29.998 1.00 0.00 H new ATOM 615 N ASN A 140 8.412 25.565 -28.339 1.00 0.00 N ATOM 616 CA ASN A 140 7.432 26.546 -28.816 1.00 0.00 C ATOM 617 C ASN A 140 6.207 26.647 -27.886 1.00 0.00 C ATOM 618 O ASN A 140 5.780 27.755 -27.559 1.00 0.00 O ATOM 619 CB ASN A 140 7.031 26.194 -30.255 1.00 0.00 C ATOM 620 CG ASN A 140 6.035 27.195 -30.832 1.00 0.00 C ATOM 621 OD1 ASN A 140 4.825 27.000 -30.777 1.00 0.00 O ATOM 622 ND2 ASN A 140 6.508 28.297 -31.388 1.00 0.00 N ATOM 0 H ASN A 140 8.549 24.785 -28.981 1.00 0.00 H new ATOM 0 HA ASN A 140 7.892 27.534 -28.805 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.922 26.166 -30.883 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.595 25.195 -30.276 1.00 0.00 H new ATOM 0 HD21 ASN A 140 5.866 28.990 -31.774 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.515 28.455 -31.431 1.00 0.00 H new ATOM 629 N ALA A 141 5.690 25.516 -27.385 1.00 0.00 N ATOM 630 CA ALA A 141 4.582 25.486 -26.426 1.00 0.00 C ATOM 631 C ALA A 141 4.941 26.149 -25.083 1.00 0.00 C ATOM 632 O ALA A 141 4.152 26.934 -24.557 1.00 0.00 O ATOM 633 CB ALA A 141 4.138 24.029 -26.244 1.00 0.00 C ATOM 0 H ALA A 141 6.034 24.590 -27.638 1.00 0.00 H new ATOM 0 HA ALA A 141 3.756 26.075 -26.823 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.313 23.986 -25.533 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.812 23.626 -27.203 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.973 23.439 -25.867 1.00 0.00 H new ATOM 639 N ARG A 142 6.147 25.894 -24.555 1.00 0.00 N ATOM 640 CA ARG A 142 6.637 26.513 -23.312 1.00 0.00 C ATOM 641 C ARG A 142 6.933 28.015 -23.466 1.00 0.00 C ATOM 642 O ARG A 142 6.694 28.781 -22.530 1.00 0.00 O ATOM 643 CB ARG A 142 7.876 25.756 -22.806 1.00 0.00 C ATOM 644 CG ARG A 142 7.491 24.390 -22.208 1.00 0.00 C ATOM 645 CD ARG A 142 8.720 23.551 -21.842 1.00 0.00 C ATOM 646 NE ARG A 142 9.431 23.086 -23.046 1.00 0.00 N ATOM 647 CZ ARG A 142 10.612 22.479 -23.081 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.290 22.213 -21.984 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.137 22.124 -24.234 1.00 0.00 N ATOM 0 H ARG A 142 6.814 25.250 -24.979 1.00 0.00 H new ATOM 0 HA ARG A 142 5.839 26.437 -22.574 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.577 25.611 -23.628 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.388 26.354 -22.052 1.00 0.00 H new ATOM 0 HG2 ARG A 142 6.880 24.544 -21.318 1.00 0.00 H new ATOM 0 HG3 ARG A 142 6.879 23.841 -22.924 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.396 24.143 -21.224 1.00 0.00 H new ATOM 0 HD3 ARG A 142 8.412 22.693 -21.245 1.00 0.00 H new ATOM 0 HE ARG A 142 8.970 23.246 -23.942 1.00 0.00 H new ATOM 0 HH11 ARG A 142 10.911 22.474 -21.074 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.195 21.746 -22.044 1.00 0.00 H new ATOM 0 HH21 ARG A 142 10.637 22.315 -25.102 1.00 0.00 H new ATOM 0 HH22 ARG A 142 12.044 21.658 -24.260 1.00 0.00 H new ATOM 663 N GLU A 143 7.391 28.453 -24.642 1.00 0.00 N ATOM 664 CA GLU A 143 7.577 29.873 -24.965 1.00 0.00 C ATOM 665 C GLU A 143 6.226 30.604 -25.077 1.00 0.00 C ATOM 666 O GLU A 143 6.049 31.673 -24.491 1.00 0.00 O ATOM 667 CB GLU A 143 8.406 29.998 -26.254 1.00 0.00 C ATOM 668 CG GLU A 143 8.758 31.453 -26.590 1.00 0.00 C ATOM 669 CD GLU A 143 9.702 31.525 -27.798 1.00 0.00 C ATOM 670 OE1 GLU A 143 9.214 31.534 -28.954 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.939 31.580 -27.600 1.00 0.00 O ATOM 0 H GLU A 143 7.646 27.826 -25.405 1.00 0.00 H new ATOM 0 HA GLU A 143 8.122 30.356 -24.154 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.325 29.421 -26.148 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.849 29.562 -27.083 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.847 32.012 -26.802 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.228 31.926 -25.728 1.00 0.00 H new ATOM 678 N ASP A 144 5.241 30.007 -25.757 1.00 0.00 N ATOM 679 CA ASP A 144 3.881 30.549 -25.880 1.00 0.00 C ATOM 680 C ASP A 144 3.156 30.621 -24.523 1.00 0.00 C ATOM 681 O ASP A 144 2.465 31.602 -24.252 1.00 0.00 O ATOM 682 CB ASP A 144 3.092 29.702 -26.888 1.00 0.00 C ATOM 683 CG ASP A 144 1.674 30.245 -27.120 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.534 31.281 -27.813 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.702 29.619 -26.632 1.00 0.00 O ATOM 0 H ASP A 144 5.367 29.120 -26.245 1.00 0.00 H new ATOM 0 HA ASP A 144 3.950 31.575 -26.242 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.629 29.676 -27.836 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.031 28.675 -26.528 1.00 0.00 H new ATOM 690 N ALA A 145 3.369 29.637 -23.640 1.00 0.00 N ATOM 691 CA ALA A 145 2.840 29.633 -22.273 1.00 0.00 C ATOM 692 C ALA A 145 3.432 30.740 -21.374 1.00 0.00 C ATOM 693 O ALA A 145 2.796 31.131 -20.391 1.00 0.00 O ATOM 694 CB ALA A 145 3.059 28.239 -21.671 1.00 0.00 C ATOM 0 H ALA A 145 3.923 28.809 -23.860 1.00 0.00 H new ATOM 0 HA ALA A 145 1.775 29.860 -22.323 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.671 28.217 -20.653 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.537 27.496 -22.274 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.125 28.012 -21.658 1.00 0.00 H new