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+ -176:sc= 1.04 (180deg=1.03) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.394 20.870 -30.681 1.00 0.00 N ATOM 557 CA GLU A 136 11.181 22.298 -30.967 1.00 0.00 C ATOM 558 C GLU A 136 9.697 22.693 -30.846 1.00 0.00 C ATOM 559 O GLU A 136 9.388 23.877 -30.710 1.00 0.00 O ATOM 560 CB GLU A 136 11.739 22.675 -32.351 1.00 0.00 C ATOM 561 CG GLU A 136 13.272 22.720 -32.359 1.00 0.00 C ATOM 562 CD GLU A 136 13.805 23.237 -33.701 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.954 24.472 -33.859 1.00 0.00 O ATOM 564 OE2 GLU A 136 14.088 22.415 -34.605 1.00 0.00 O ATOM 0 HA GLU A 136 11.730 22.862 -30.213 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.394 21.952 -33.090 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.346 23.647 -32.648 1.00 0.00 H new ATOM 0 HG2 GLU A 136 13.624 23.364 -31.553 1.00 0.00 H new ATOM 0 HG3 GLU A 136 13.669 21.723 -32.167 1.00 0.00 H new ATOM 571 N ASP A 137 8.772 21.726 -30.821 1.00 0.00 N ATOM 572 CA ASP A 137 7.344 21.964 -30.577 1.00 0.00 C ATOM 573 C ASP A 137 7.045 22.105 -29.075 1.00 0.00 C ATOM 574 O ASP A 137 6.270 22.975 -28.682 1.00 0.00 O ATOM 575 CB ASP A 137 6.527 20.827 -31.206 1.00 0.00 C ATOM 576 CG ASP A 137 5.015 21.063 -31.067 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.482 21.967 -31.755 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.361 20.327 -30.289 1.00 0.00 O ATOM 0 H ASP A 137 8.997 20.743 -30.972 1.00 0.00 H new ATOM 0 HA ASP A 137 7.058 22.907 -31.043 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.785 20.736 -32.261 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.792 19.883 -30.730 1.00 0.00 H new ATOM 583 N ALA A 138 7.716 21.313 -28.229 1.00 0.00 N ATOM 584 CA ALA A 138 7.699 21.474 -26.775 1.00 0.00 C ATOM 585 C ALA A 138 8.387 22.783 -26.352 1.00 0.00 C ATOM 586 O ALA A 138 7.898 23.479 -25.461 1.00 0.00 O ATOM 587 CB ALA A 138 8.365 20.246 -26.141 1.00 0.00 C ATOM 0 H ALA A 138 8.293 20.533 -28.543 1.00 0.00 H new ATOM 0 HA ALA A 138 6.670 21.543 -26.423 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.361 20.349 -25.056 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.815 19.348 -26.422 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.393 20.167 -26.494 1.00 0.00 H new ATOM 593 N LYS A 139 9.472 23.170 -27.038 1.00 0.00 N ATOM 594 CA LYS A 139 10.097 24.492 -26.876 1.00 0.00 C ATOM 595 C LYS A 139 9.121 25.630 -27.242 1.00 0.00 C ATOM 596 O LYS A 139 8.899 26.537 -26.437 1.00 0.00 O ATOM 597 CB LYS A 139 11.383 24.544 -27.719 1.00 0.00 C ATOM 598 CG LYS A 139 12.258 25.759 -27.368 1.00 0.00 C ATOM 599 CD LYS A 139 13.463 25.899 -28.312 1.00 0.00 C ATOM 600 CE LYS A 139 13.078 26.330 -29.738 1.00 0.00 C ATOM 601 NZ LYS A 139 12.681 27.761 -29.812 1.00 0.00 N ATOM 0 H LYS A 139 9.942 22.576 -27.721 1.00 0.00 H new ATOM 0 HA LYS A 139 10.356 24.641 -25.828 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.955 23.629 -27.563 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.121 24.580 -28.776 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.654 26.665 -27.416 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.612 25.665 -26.341 1.00 0.00 H new ATOM 0 HD2 LYS A 139 14.158 26.628 -27.896 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.991 24.946 -28.359 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.920 26.155 -30.407 1.00 0.00 H new ATOM 0 HE3 LYS A 139 12.255 25.709 -30.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 12.366 27.985 -30.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 11.904 27.941 -29.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 13.495 28.360 -29.566 1.00 0.00 H new ATOM 615 N ASN A 140 8.471 25.549 -28.409 1.00 0.00 N ATOM 616 CA ASN A 140 7.477 26.532 -28.854 1.00 0.00 C ATOM 617 C ASN A 140 6.278 26.640 -27.890 1.00 0.00 C ATOM 618 O ASN A 140 5.842 27.748 -27.579 1.00 0.00 O ATOM 619 CB ASN A 140 7.022 26.173 -30.278 1.00 0.00 C ATOM 620 CG ASN A 140 5.997 27.163 -30.823 1.00 0.00 C ATOM 621 OD1 ASN A 140 6.256 28.354 -30.947 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.804 26.702 -31.160 1.00 0.00 N ATOM 0 H ASN A 140 8.622 24.793 -29.077 1.00 0.00 H new ATOM 0 HA ASN A 140 7.945 27.517 -28.857 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.888 26.149 -30.939 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.593 25.171 -30.279 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.096 27.339 -31.525 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.592 25.710 -31.055 1.00 0.00 H new ATOM 629 N ALA A 141 5.790 25.516 -27.351 1.00 0.00 N ATOM 630 CA ALA A 141 4.722 25.488 -26.348 1.00 0.00 C ATOM 631 C ALA A 141 5.150 26.132 -25.014 1.00 0.00 C ATOM 632 O ALA A 141 4.379 26.897 -24.432 1.00 0.00 O ATOM 633 CB ALA A 141 4.270 24.034 -26.160 1.00 0.00 C ATOM 0 H ALA A 141 6.131 24.589 -27.604 1.00 0.00 H new ATOM 0 HA ALA A 141 3.885 26.089 -26.705 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.474 23.994 -25.416 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.901 23.642 -27.108 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.113 23.432 -25.822 1.00 0.00 H new ATOM 639 N ARG A 142 6.389 25.889 -24.564 1.00 0.00 N ATOM 640 CA ARG A 142 6.964 26.516 -23.364 1.00 0.00 C ATOM 641 C ARG A 142 7.084 28.041 -23.515 1.00 0.00 C ATOM 642 O ARG A 142 6.737 28.775 -22.588 1.00 0.00 O ATOM 643 CB ARG A 142 8.319 25.855 -23.048 1.00 0.00 C ATOM 644 CG ARG A 142 8.938 26.359 -21.735 1.00 0.00 C ATOM 645 CD ARG A 142 10.249 25.622 -21.438 1.00 0.00 C ATOM 646 NE ARG A 142 10.870 26.117 -20.198 1.00 0.00 N ATOM 647 CZ ARG A 142 12.012 25.692 -19.668 1.00 0.00 C ATOM 648 NH1 ARG A 142 12.728 24.735 -20.224 1.00 0.00 N ATOM 649 NH2 ARG A 142 12.455 26.232 -18.553 1.00 0.00 N ATOM 0 H ARG A 142 7.028 25.244 -25.028 1.00 0.00 H new ATOM 0 HA ARG A 142 6.291 26.354 -22.522 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.186 24.775 -22.990 1.00 0.00 H new ATOM 0 HB3 ARG A 142 9.011 26.047 -23.868 1.00 0.00 H new ATOM 0 HG2 ARG A 142 9.124 27.431 -21.803 1.00 0.00 H new ATOM 0 HG3 ARG A 142 8.236 26.209 -20.915 1.00 0.00 H new ATOM 0 HD2 ARG A 142 10.056 24.553 -21.349 1.00 0.00 H new ATOM 0 HD3 ARG A 142 10.940 25.753 -22.271 1.00 0.00 H new ATOM 0 HE ARG A 142 10.376 26.857 -19.698 1.00 0.00 H new ATOM 0 HH11 ARG A 142 12.410 24.296 -21.088 1.00 0.00 H new ATOM 0 HH12 ARG A 142 13.600 24.433 -19.790 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.922 26.974 -18.099 1.00 0.00 H new ATOM 0 HH22 ARG A 142 13.331 25.909 -18.143 1.00 0.00 H new ATOM 663 N GLU A 143 7.515 28.524 -24.685 1.00 0.00 N ATOM 664 CA GLU A 143 7.580 29.956 -25.003 1.00 0.00 C ATOM 665 C GLU A 143 6.177 30.589 -25.059 1.00 0.00 C ATOM 666 O GLU A 143 5.930 31.612 -24.417 1.00 0.00 O ATOM 667 CB GLU A 143 8.320 30.173 -26.335 1.00 0.00 C ATOM 668 CG GLU A 143 9.822 29.876 -26.230 1.00 0.00 C ATOM 669 CD GLU A 143 10.512 30.029 -27.592 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.917 31.161 -27.944 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.669 29.015 -28.312 1.00 0.00 O ATOM 0 H GLU A 143 7.832 27.925 -25.447 1.00 0.00 H new ATOM 0 HA GLU A 143 8.133 30.450 -24.204 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.879 29.533 -27.100 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.179 31.203 -26.661 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.280 30.553 -25.509 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.970 28.863 -25.855 1.00 0.00 H new ATOM 678 N ASP A 144 5.230 29.965 -25.767 1.00 0.00 N ATOM 679 CA ASP A 144 3.846 30.441 -25.889 1.00 0.00 C ATOM 680 C ASP A 144 3.125 30.512 -24.531 1.00 0.00 C ATOM 681 O ASP A 144 2.380 31.459 -24.285 1.00 0.00 O ATOM 682 CB ASP A 144 3.084 29.544 -26.875 1.00 0.00 C ATOM 683 CG ASP A 144 1.639 30.020 -27.098 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.450 31.112 -27.687 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.698 29.293 -26.699 1.00 0.00 O ATOM 0 H ASP A 144 5.405 29.101 -26.280 1.00 0.00 H new ATOM 0 HA ASP A 144 3.872 31.461 -26.271 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.610 29.527 -27.829 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.074 28.521 -26.499 1.00 0.00 H new ATOM 690 N ALA A 145 3.400 29.570 -23.622 1.00 0.00 N ATOM 691 CA ALA A 145 2.852 29.551 -22.265 1.00 0.00 C ATOM 692 C ALA A 145 3.392 30.672 -21.352 1.00 0.00 C ATOM 693 O ALA A 145 2.741 31.002 -20.357 1.00 0.00 O ATOM 694 CB ALA A 145 3.109 28.164 -21.662 1.00 0.00 C ATOM 0 H ALA A 145 4.022 28.785 -23.815 1.00 0.00 H new ATOM 0 HA ALA A 145 1.782 29.749 -22.334 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.708 28.128 -20.649 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.620 27.405 -22.273 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.182 27.972 -21.635 1.00 0.00 H new