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+ 175:sc= 1.06 (180deg=1.04) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.141 19.737 -28.863 1.00 0.00 N ATOM 557 CA GLU A 136 11.201 20.975 -29.655 1.00 0.00 C ATOM 558 C GLU A 136 9.814 21.630 -29.811 1.00 0.00 C ATOM 559 O GLU A 136 9.692 22.857 -29.818 1.00 0.00 O ATOM 560 CB GLU A 136 11.838 20.670 -31.024 1.00 0.00 C ATOM 561 CG GLU A 136 12.333 21.911 -31.788 1.00 0.00 C ATOM 562 CD GLU A 136 13.521 22.632 -31.123 1.00 0.00 C ATOM 563 OE1 GLU A 136 14.377 21.979 -30.484 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.630 23.873 -31.264 1.00 0.00 O ATOM 0 HA GLU A 136 11.820 21.698 -29.124 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.678 19.991 -30.877 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.108 20.146 -31.641 1.00 0.00 H new ATOM 0 HG2 GLU A 136 12.622 21.612 -32.795 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.507 22.614 -31.889 1.00 0.00 H new ATOM 571 N ASP A 137 8.750 20.823 -29.868 1.00 0.00 N ATOM 572 CA ASP A 137 7.369 21.312 -29.895 1.00 0.00 C ATOM 573 C ASP A 137 6.898 21.753 -28.500 1.00 0.00 C ATOM 574 O ASP A 137 6.229 22.778 -28.370 1.00 0.00 O ATOM 575 CB ASP A 137 6.453 20.230 -30.483 1.00 0.00 C ATOM 576 CG ASP A 137 5.005 20.725 -30.631 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.755 21.586 -31.508 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.123 20.233 -29.890 1.00 0.00 O ATOM 0 H ASP A 137 8.824 19.806 -29.897 1.00 0.00 H new ATOM 0 HA ASP A 137 7.323 22.195 -30.533 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.833 19.922 -31.457 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.472 19.349 -29.841 1.00 0.00 H new ATOM 583 N ALA A 138 7.312 21.037 -27.448 1.00 0.00 N ATOM 584 CA ALA A 138 7.102 21.448 -26.058 1.00 0.00 C ATOM 585 C ALA A 138 7.885 22.729 -25.692 1.00 0.00 C ATOM 586 O ALA A 138 7.403 23.547 -24.909 1.00 0.00 O ATOM 587 CB ALA A 138 7.457 20.267 -25.147 1.00 0.00 C ATOM 0 H ALA A 138 7.806 20.149 -27.540 1.00 0.00 H new ATOM 0 HA ALA A 138 6.054 21.712 -25.918 1.00 0.00 H new ATOM 0 HB1 ALA A 138 7.307 20.553 -24.106 1.00 0.00 H new ATOM 0 HB2 ALA A 138 6.817 19.418 -25.386 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.500 19.990 -25.301 1.00 0.00 H new ATOM 593 N LYS A 139 9.057 22.956 -26.292 1.00 0.00 N ATOM 594 CA LYS A 139 9.813 24.215 -26.213 1.00 0.00 C ATOM 595 C LYS A 139 9.063 25.365 -26.911 1.00 0.00 C ATOM 596 O LYS A 139 8.869 26.426 -26.310 1.00 0.00 O ATOM 597 CB LYS A 139 11.206 23.949 -26.809 1.00 0.00 C ATOM 598 CG LYS A 139 12.075 25.186 -27.086 1.00 0.00 C ATOM 599 CD LYS A 139 13.349 24.734 -27.812 1.00 0.00 C ATOM 600 CE LYS A 139 14.112 25.919 -28.410 1.00 0.00 C ATOM 601 NZ LYS A 139 15.119 25.450 -29.396 1.00 0.00 N ATOM 0 H LYS A 139 9.522 22.250 -26.863 1.00 0.00 H new ATOM 0 HA LYS A 139 9.923 24.541 -25.179 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.750 23.294 -26.128 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.080 23.403 -27.744 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.527 25.905 -27.695 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.329 25.687 -26.152 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.995 24.200 -27.115 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.087 24.033 -28.604 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.413 26.602 -28.893 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.606 26.478 -27.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.567 26.271 -29.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.845 24.886 -28.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.652 24.865 -30.118 1.00 0.00 H new ATOM 615 N ASN A 140 8.571 25.154 -28.137 1.00 0.00 N ATOM 616 CA ASN A 140 7.739 26.138 -28.845 1.00 0.00 C ATOM 617 C ASN A 140 6.460 26.499 -28.054 1.00 0.00 C ATOM 618 O ASN A 140 6.110 27.678 -27.928 1.00 0.00 O ATOM 619 CB ASN A 140 7.412 25.596 -30.245 1.00 0.00 C ATOM 620 CG ASN A 140 6.581 26.579 -31.067 1.00 0.00 C ATOM 621 OD1 ASN A 140 6.954 27.730 -31.260 1.00 0.00 O ATOM 622 ND2 ASN A 140 5.432 26.159 -31.567 1.00 0.00 N ATOM 0 H ASN A 140 8.737 24.298 -28.667 1.00 0.00 H new ATOM 0 HA ASN A 140 8.298 27.069 -28.942 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.340 25.377 -30.773 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.870 24.655 -30.151 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.852 26.794 -32.116 1.00 0.00 H new ATOM 0 HD22 ASN A 140 5.125 25.200 -31.404 1.00 0.00 H new ATOM 629 N ALA A 141 5.813 25.501 -27.438 1.00 0.00 N ATOM 630 CA ALA A 141 4.663 25.689 -26.554 1.00 0.00 C ATOM 631 C ALA A 141 5.016 26.505 -25.296 1.00 0.00 C ATOM 632 O ALA A 141 4.274 27.426 -24.958 1.00 0.00 O ATOM 633 CB ALA A 141 4.077 24.315 -26.204 1.00 0.00 C ATOM 0 H ALA A 141 6.082 24.523 -27.544 1.00 0.00 H new ATOM 0 HA ALA A 141 3.909 26.277 -27.078 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.218 24.443 -25.545 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.761 23.811 -27.117 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.834 23.714 -25.701 1.00 0.00 H new ATOM 639 N ARG A 142 6.161 26.239 -24.648 1.00 0.00 N ATOM 640 CA ARG A 142 6.651 27.037 -23.510 1.00 0.00 C ATOM 641 C ARG A 142 6.925 28.501 -23.882 1.00 0.00 C ATOM 642 O ARG A 142 6.604 29.385 -23.091 1.00 0.00 O ATOM 643 CB ARG A 142 7.921 26.417 -22.904 1.00 0.00 C ATOM 644 CG ARG A 142 7.621 25.226 -21.984 1.00 0.00 C ATOM 645 CD ARG A 142 8.937 24.657 -21.440 1.00 0.00 C ATOM 646 NE ARG A 142 8.712 23.500 -20.555 1.00 0.00 N ATOM 647 CZ ARG A 142 8.641 22.226 -20.922 1.00 0.00 C ATOM 648 NH1 ARG A 142 8.687 21.857 -22.186 1.00 0.00 N ATOM 649 NH2 ARG A 142 8.521 21.290 -20.006 1.00 0.00 N ATOM 0 H ARG A 142 6.775 25.464 -24.898 1.00 0.00 H new ATOM 0 HA ARG A 142 5.850 27.026 -22.771 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.580 26.092 -23.709 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.458 27.179 -22.340 1.00 0.00 H new ATOM 0 HG2 ARG A 142 6.980 25.541 -21.160 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.079 24.456 -22.533 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.575 24.359 -22.272 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.470 25.435 -20.893 1.00 0.00 H new ATOM 0 HE ARG A 142 8.600 23.698 -19.561 1.00 0.00 H new ATOM 0 HH11 ARG A 142 8.780 22.560 -22.919 1.00 0.00 H new ATOM 0 HH12 ARG A 142 8.630 20.869 -22.431 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.483 21.544 -19.019 1.00 0.00 H new ATOM 0 HH22 ARG A 142 8.466 20.310 -20.283 1.00 0.00 H new ATOM 663 N GLU A 143 7.474 28.775 -25.071 1.00 0.00 N ATOM 664 CA GLU A 143 7.708 30.149 -25.540 1.00 0.00 C ATOM 665 C GLU A 143 6.385 30.906 -25.762 1.00 0.00 C ATOM 666 O GLU A 143 6.207 32.010 -25.237 1.00 0.00 O ATOM 667 CB GLU A 143 8.553 30.149 -26.826 1.00 0.00 C ATOM 668 CG GLU A 143 10.016 29.736 -26.605 1.00 0.00 C ATOM 669 CD GLU A 143 10.793 30.770 -25.777 1.00 0.00 C ATOM 670 OE1 GLU A 143 11.152 31.840 -26.323 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.064 30.513 -24.580 1.00 0.00 O ATOM 0 H GLU A 143 7.768 28.057 -25.733 1.00 0.00 H new ATOM 0 HA GLU A 143 8.261 30.672 -24.760 1.00 0.00 H new ATOM 0 HB2 GLU A 143 8.099 29.471 -27.548 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.529 31.146 -27.266 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.047 28.771 -26.099 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.504 29.605 -27.571 1.00 0.00 H new ATOM 678 N ASP A 144 5.423 30.306 -26.473 1.00 0.00 N ATOM 679 CA ASP A 144 4.108 30.930 -26.682 1.00 0.00 C ATOM 680 C ASP A 144 3.321 31.085 -25.367 1.00 0.00 C ATOM 681 O ASP A 144 2.681 32.113 -25.165 1.00 0.00 O ATOM 682 CB ASP A 144 3.304 30.146 -27.727 1.00 0.00 C ATOM 683 CG ASP A 144 1.942 30.803 -28.017 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.912 31.989 -28.429 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.902 30.123 -27.847 1.00 0.00 O ATOM 0 H ASP A 144 5.528 29.392 -26.913 1.00 0.00 H new ATOM 0 HA ASP A 144 4.278 31.938 -27.062 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.878 30.079 -28.651 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.147 29.127 -27.374 1.00 0.00 H new ATOM 690 N ALA A 145 3.429 30.129 -24.437 1.00 0.00 N ATOM 691 CA ALA A 145 2.812 30.194 -23.110 1.00 0.00 C ATOM 692 C ALA A 145 3.472 31.218 -22.163 1.00 0.00 C ATOM 693 O ALA A 145 2.839 31.651 -21.199 1.00 0.00 O ATOM 694 CB ALA A 145 2.816 28.788 -22.495 1.00 0.00 C ATOM 0 H ALA A 145 3.959 29.271 -24.591 1.00 0.00 H new ATOM 0 HA ALA A 145 1.790 30.550 -23.240 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.359 28.822 -21.506 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.249 28.110 -23.133 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.842 28.432 -22.408 1.00 0.00 H new