USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 10.442 21.128 -31.443 1.00 0.00 N ATOM 557 CA GLU A 136 10.303 22.570 -31.686 1.00 0.00 C ATOM 558 C GLU A 136 8.895 23.091 -31.345 1.00 0.00 C ATOM 559 O GLU A 136 8.736 24.270 -31.031 1.00 0.00 O ATOM 560 CB GLU A 136 10.660 22.906 -33.144 1.00 0.00 C ATOM 561 CG GLU A 136 12.148 22.714 -33.477 1.00 0.00 C ATOM 562 CD GLU A 136 13.054 23.714 -32.739 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.022 24.924 -33.065 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.826 23.295 -31.846 1.00 0.00 O ATOM 0 HA GLU A 136 11.002 23.075 -31.019 1.00 0.00 H new ATOM 0 HB2 GLU A 136 10.065 22.279 -33.808 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.382 23.940 -33.348 1.00 0.00 H new ATOM 0 HG2 GLU A 136 12.447 21.699 -33.217 1.00 0.00 H new ATOM 0 HG3 GLU A 136 12.293 22.823 -34.552 1.00 0.00 H new ATOM 571 N ASP A 137 7.875 22.224 -31.343 1.00 0.00 N ATOM 572 CA ASP A 137 6.517 22.577 -30.909 1.00 0.00 C ATOM 573 C ASP A 137 6.387 22.606 -29.376 1.00 0.00 C ATOM 574 O ASP A 137 5.710 23.479 -28.835 1.00 0.00 O ATOM 575 CB ASP A 137 5.501 21.613 -31.537 1.00 0.00 C ATOM 576 CG ASP A 137 4.054 22.051 -31.262 1.00 0.00 C ATOM 577 OD1 ASP A 137 3.625 23.088 -31.824 1.00 0.00 O ATOM 578 OD2 ASP A 137 3.344 21.344 -30.507 1.00 0.00 O ATOM 0 H ASP A 137 7.968 21.254 -31.644 1.00 0.00 H new ATOM 0 HA ASP A 137 6.305 23.588 -31.256 1.00 0.00 H new ATOM 0 HB2 ASP A 137 5.667 21.561 -32.613 1.00 0.00 H new ATOM 0 HB3 ASP A 137 5.659 20.610 -31.141 1.00 0.00 H new ATOM 583 N ALA A 138 7.086 21.712 -28.666 1.00 0.00 N ATOM 584 CA ALA A 138 7.216 21.737 -27.209 1.00 0.00 C ATOM 585 C ALA A 138 8.022 22.960 -26.740 1.00 0.00 C ATOM 586 O ALA A 138 7.627 23.634 -25.790 1.00 0.00 O ATOM 587 CB ALA A 138 7.854 20.420 -26.750 1.00 0.00 C ATOM 0 H ALA A 138 7.586 20.936 -29.100 1.00 0.00 H new ATOM 0 HA ALA A 138 6.229 21.830 -26.755 1.00 0.00 H new ATOM 0 HB1 ALA A 138 7.957 20.424 -25.665 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.221 19.585 -27.051 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.838 20.313 -27.208 1.00 0.00 H new ATOM 593 N LYS A 139 9.102 23.308 -27.447 1.00 0.00 N ATOM 594 CA LYS A 139 9.845 24.562 -27.254 1.00 0.00 C ATOM 595 C LYS A 139 8.936 25.795 -27.444 1.00 0.00 C ATOM 596 O LYS A 139 8.855 26.655 -26.559 1.00 0.00 O ATOM 597 CB LYS A 139 11.033 24.535 -28.229 1.00 0.00 C ATOM 598 CG LYS A 139 11.954 25.760 -28.156 1.00 0.00 C ATOM 599 CD LYS A 139 13.047 25.616 -29.223 1.00 0.00 C ATOM 600 CE LYS A 139 13.968 26.838 -29.257 1.00 0.00 C ATOM 601 NZ LYS A 139 14.976 26.708 -30.341 1.00 0.00 N ATOM 0 H LYS A 139 9.492 22.718 -28.182 1.00 0.00 H new ATOM 0 HA LYS A 139 10.215 24.644 -26.232 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.625 23.641 -28.033 1.00 0.00 H new ATOM 0 HB3 LYS A 139 10.649 24.447 -29.245 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.382 26.673 -28.321 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.401 25.839 -27.165 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.636 24.721 -29.022 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.585 25.481 -30.201 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.377 27.741 -29.410 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.472 26.946 -28.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.590 27.547 -30.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.553 25.858 -30.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.492 26.628 -31.258 1.00 0.00 H new ATOM 615 N ASN A 140 8.180 25.845 -28.547 1.00 0.00 N ATOM 616 CA ASN A 140 7.209 26.910 -28.817 1.00 0.00 C ATOM 617 C ASN A 140 6.114 27.001 -27.733 1.00 0.00 C ATOM 618 O ASN A 140 5.777 28.102 -27.303 1.00 0.00 O ATOM 619 CB ASN A 140 6.604 26.698 -30.213 1.00 0.00 C ATOM 620 CG ASN A 140 5.597 27.784 -30.579 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.913 28.969 -30.615 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.357 27.419 -30.856 1.00 0.00 N ATOM 0 H ASN A 140 8.226 25.141 -29.283 1.00 0.00 H new ATOM 0 HA ASN A 140 7.732 27.866 -28.791 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.403 26.682 -30.954 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.115 25.725 -30.251 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.661 28.123 -31.100 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.097 26.433 -30.825 1.00 0.00 H new ATOM 629 N ALA A 141 5.612 25.868 -27.228 1.00 0.00 N ATOM 630 CA ALA A 141 4.625 25.822 -26.144 1.00 0.00 C ATOM 631 C ALA A 141 5.193 26.305 -24.795 1.00 0.00 C ATOM 632 O ALA A 141 4.505 27.020 -24.066 1.00 0.00 O ATOM 633 CB ALA A 141 4.069 24.396 -26.048 1.00 0.00 C ATOM 0 H ALA A 141 5.884 24.945 -27.566 1.00 0.00 H new ATOM 0 HA ALA A 141 3.819 26.517 -26.380 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.333 24.346 -25.246 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.596 24.126 -26.992 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.883 23.702 -25.838 1.00 0.00 H new ATOM 639 N ARG A 142 6.457 25.983 -24.484 1.00 0.00 N ATOM 640 CA ARG A 142 7.160 26.468 -23.286 1.00 0.00 C ATOM 641 C ARG A 142 7.396 27.985 -23.324 1.00 0.00 C ATOM 642 O ARG A 142 7.271 28.645 -22.290 1.00 0.00 O ATOM 643 CB ARG A 142 8.490 25.715 -23.112 1.00 0.00 C ATOM 644 CG ARG A 142 8.280 24.278 -22.609 1.00 0.00 C ATOM 645 CD ARG A 142 9.593 23.490 -22.672 1.00 0.00 C ATOM 646 NE ARG A 142 9.409 22.106 -22.201 1.00 0.00 N ATOM 647 CZ ARG A 142 10.353 21.176 -22.119 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.604 21.415 -22.461 1.00 0.00 N ATOM 649 NH2 ARG A 142 10.048 19.974 -21.682 1.00 0.00 N ATOM 0 H ARG A 142 7.028 25.370 -25.065 1.00 0.00 H new ATOM 0 HA ARG A 142 6.520 26.268 -22.427 1.00 0.00 H new ATOM 0 HB2 ARG A 142 9.020 25.691 -24.064 1.00 0.00 H new ATOM 0 HB3 ARG A 142 9.123 26.256 -22.408 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.908 24.296 -21.584 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.522 23.782 -23.215 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.966 23.481 -23.696 1.00 0.00 H new ATOM 0 HD3 ARG A 142 10.348 23.987 -22.062 1.00 0.00 H new ATOM 0 HE ARG A 142 8.469 21.837 -21.911 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.872 22.338 -22.801 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.303 20.676 -22.385 1.00 0.00 H new ATOM 0 HH21 ARG A 142 9.089 19.759 -21.408 1.00 0.00 H new ATOM 0 HH22 ARG A 142 10.770 19.256 -21.617 1.00 0.00 H new ATOM 663 N GLU A 143 7.681 28.551 -24.503 1.00 0.00 N ATOM 664 CA GLU A 143 7.740 30.007 -24.697 1.00 0.00 C ATOM 665 C GLU A 143 6.345 30.652 -24.584 1.00 0.00 C ATOM 666 O GLU A 143 6.161 31.609 -23.831 1.00 0.00 O ATOM 667 CB GLU A 143 8.387 30.342 -26.052 1.00 0.00 C ATOM 668 CG GLU A 143 9.890 30.038 -26.072 1.00 0.00 C ATOM 669 CD GLU A 143 10.522 30.468 -27.402 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.565 29.651 -28.351 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.988 31.628 -27.504 1.00 0.00 O ATOM 0 H GLU A 143 7.877 28.015 -25.348 1.00 0.00 H new ATOM 0 HA GLU A 143 8.358 30.424 -23.902 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.893 29.772 -26.839 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.229 31.397 -26.276 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.380 30.557 -25.248 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.051 28.971 -25.917 1.00 0.00 H new ATOM 678 N ASP A 144 5.341 30.104 -25.276 1.00 0.00 N ATOM 679 CA ASP A 144 3.960 30.609 -25.290 1.00 0.00 C ATOM 680 C ASP A 144 3.302 30.601 -23.899 1.00 0.00 C ATOM 681 O ASP A 144 2.553 31.519 -23.571 1.00 0.00 O ATOM 682 CB ASP A 144 3.135 29.790 -26.292 1.00 0.00 C ATOM 683 CG ASP A 144 1.702 30.325 -26.440 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.526 31.404 -27.055 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.756 29.649 -25.969 1.00 0.00 O ATOM 0 H ASP A 144 5.467 29.276 -25.858 1.00 0.00 H new ATOM 0 HA ASP A 144 3.991 31.654 -25.599 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.628 29.805 -27.264 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.101 28.750 -25.967 1.00 0.00 H new ATOM 690 N ALA A 145 3.629 29.618 -23.051 1.00 0.00 N ATOM 691 CA ALA A 145 3.145 29.532 -21.673 1.00 0.00 C ATOM 692 C ALA A 145 3.645 30.681 -20.772 1.00 0.00 C ATOM 693 O ALA A 145 2.963 31.027 -19.805 1.00 0.00 O ATOM 694 CB ALA A 145 3.541 28.162 -21.108 1.00 0.00 C ATOM 0 H ALA A 145 4.247 28.849 -23.310 1.00 0.00 H new ATOM 0 HA ALA A 145 2.060 29.639 -21.685 1.00 0.00 H new ATOM 0 HB1 ALA A 145 3.189 28.077 -20.080 1.00 0.00 H new ATOM 0 HB2 ALA A 145 3.090 27.375 -21.712 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.626 28.059 -21.130 1.00 0.00 H new