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= 0.89 (180deg=0.802) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.680 21.089 -30.636 1.00 0.00 N ATOM 557 CA GLU A 136 11.287 22.454 -31.014 1.00 0.00 C ATOM 558 C GLU A 136 9.782 22.711 -30.809 1.00 0.00 C ATOM 559 O GLU A 136 9.377 23.864 -30.664 1.00 0.00 O ATOM 560 CB GLU A 136 11.728 22.747 -32.456 1.00 0.00 C ATOM 561 CG GLU A 136 13.219 23.115 -32.527 1.00 0.00 C ATOM 562 CD GLU A 136 13.467 24.544 -32.028 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.251 25.507 -32.801 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.855 24.733 -30.852 1.00 0.00 O ATOM 0 HA GLU A 136 11.800 23.148 -30.348 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.538 21.874 -33.080 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.131 23.564 -32.861 1.00 0.00 H new ATOM 0 HG2 GLU A 136 13.798 22.413 -31.927 1.00 0.00 H new ATOM 0 HG3 GLU A 136 13.570 23.021 -33.555 1.00 0.00 H new ATOM 571 N ASP A 137 8.956 21.663 -30.713 1.00 0.00 N ATOM 572 CA ASP A 137 7.527 21.781 -30.387 1.00 0.00 C ATOM 573 C ASP A 137 7.293 21.986 -28.881 1.00 0.00 C ATOM 574 O ASP A 137 6.464 22.813 -28.495 1.00 0.00 O ATOM 575 CB ASP A 137 6.775 20.544 -30.896 1.00 0.00 C ATOM 576 CG ASP A 137 5.254 20.691 -30.727 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.646 21.510 -31.457 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.671 19.971 -29.882 1.00 0.00 O ATOM 0 H ASP A 137 9.261 20.701 -30.860 1.00 0.00 H new ATOM 0 HA ASP A 137 7.139 22.668 -30.888 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.010 20.383 -31.948 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.117 19.662 -30.355 1.00 0.00 H new ATOM 583 N ALA A 138 8.063 21.300 -28.026 1.00 0.00 N ATOM 584 CA ALA A 138 8.085 21.547 -26.584 1.00 0.00 C ATOM 585 C ALA A 138 8.628 22.950 -26.265 1.00 0.00 C ATOM 586 O ALA A 138 8.076 23.645 -25.412 1.00 0.00 O ATOM 587 CB ALA A 138 8.916 20.448 -25.909 1.00 0.00 C ATOM 0 H ALA A 138 8.692 20.553 -28.321 1.00 0.00 H new ATOM 0 HA ALA A 138 7.068 21.516 -26.193 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.941 20.620 -24.833 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.466 19.476 -26.111 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.932 20.466 -26.303 1.00 0.00 H new ATOM 593 N LYS A 139 9.650 23.408 -26.998 1.00 0.00 N ATOM 594 CA LYS A 139 10.152 24.787 -26.920 1.00 0.00 C ATOM 595 C LYS A 139 9.054 25.796 -27.305 1.00 0.00 C ATOM 596 O LYS A 139 8.772 26.722 -26.540 1.00 0.00 O ATOM 597 CB LYS A 139 11.424 24.888 -27.788 1.00 0.00 C ATOM 598 CG LYS A 139 12.293 26.141 -27.560 1.00 0.00 C ATOM 599 CD LYS A 139 11.767 27.473 -28.124 1.00 0.00 C ATOM 600 CE LYS A 139 11.455 27.453 -29.628 1.00 0.00 C ATOM 601 NZ LYS A 139 12.677 27.278 -30.452 1.00 0.00 N ATOM 0 H LYS A 139 10.156 22.828 -27.667 1.00 0.00 H new ATOM 0 HA LYS A 139 10.424 25.045 -25.896 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.037 24.005 -27.605 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.129 24.859 -28.837 1.00 0.00 H new ATOM 0 HG2 LYS A 139 12.437 26.262 -26.486 1.00 0.00 H new ATOM 0 HG3 LYS A 139 13.275 25.955 -27.994 1.00 0.00 H new ATOM 0 HD2 LYS A 139 10.862 27.750 -27.582 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.505 28.251 -27.930 1.00 0.00 H new ATOM 0 HE2 LYS A 139 10.756 26.644 -29.842 1.00 0.00 H new ATOM 0 HE3 LYS A 139 10.961 28.384 -29.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 12.447 27.439 -31.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 13.401 27.961 -30.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 13.041 26.311 -30.332 1.00 0.00 H new ATOM 615 N ASN A 140 8.378 25.588 -28.441 1.00 0.00 N ATOM 616 CA ASN A 140 7.274 26.438 -28.899 1.00 0.00 C ATOM 617 C ASN A 140 6.111 26.509 -27.886 1.00 0.00 C ATOM 618 O ASN A 140 5.616 27.599 -27.601 1.00 0.00 O ATOM 619 CB ASN A 140 6.796 25.935 -30.271 1.00 0.00 C ATOM 620 CG ASN A 140 5.643 26.767 -30.826 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.760 27.970 -31.029 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.499 26.156 -31.080 1.00 0.00 N ATOM 0 H ASN A 140 8.585 24.816 -29.075 1.00 0.00 H new ATOM 0 HA ASN A 140 7.644 27.459 -28.989 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.629 25.958 -30.974 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.481 24.895 -30.184 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.708 26.686 -31.447 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.407 25.155 -30.909 1.00 0.00 H new ATOM 629 N ALA A 141 5.715 25.380 -27.286 1.00 0.00 N ATOM 630 CA ALA A 141 4.654 25.323 -26.274 1.00 0.00 C ATOM 631 C ALA A 141 5.036 26.053 -24.972 1.00 0.00 C ATOM 632 O ALA A 141 4.240 26.840 -24.449 1.00 0.00 O ATOM 633 CB ALA A 141 4.311 23.848 -26.021 1.00 0.00 C ATOM 0 H ALA A 141 6.127 24.470 -27.492 1.00 0.00 H new ATOM 0 HA ALA A 141 3.776 25.849 -26.650 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.523 23.781 -25.271 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.968 23.390 -26.949 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.198 23.324 -25.664 1.00 0.00 H new ATOM 639 N ARG A 142 6.265 25.850 -24.481 1.00 0.00 N ATOM 640 CA ARG A 142 6.791 26.522 -23.283 1.00 0.00 C ATOM 641 C ARG A 142 6.967 28.035 -23.488 1.00 0.00 C ATOM 642 O ARG A 142 6.740 28.804 -22.552 1.00 0.00 O ATOM 643 CB ARG A 142 8.119 25.873 -22.859 1.00 0.00 C ATOM 644 CG ARG A 142 7.900 24.481 -22.245 1.00 0.00 C ATOM 645 CD ARG A 142 9.238 23.774 -22.002 1.00 0.00 C ATOM 646 NE ARG A 142 9.036 22.441 -21.408 1.00 0.00 N ATOM 647 CZ ARG A 142 9.990 21.587 -21.055 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.269 21.861 -21.213 1.00 0.00 N ATOM 649 NH2 ARG A 142 9.662 20.426 -20.529 1.00 0.00 N ATOM 0 H ARG A 142 6.931 25.207 -24.909 1.00 0.00 H new ATOM 0 HA ARG A 142 6.056 26.397 -22.487 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.776 25.790 -23.725 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.623 26.514 -22.136 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.358 24.575 -21.304 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.281 23.879 -22.910 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.778 23.677 -22.944 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.858 24.380 -21.341 1.00 0.00 H new ATOM 0 HE ARG A 142 8.072 22.146 -21.253 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.553 22.753 -21.618 1.00 0.00 H new ATOM 0 HH12 ARG A 142 11.975 21.181 -20.930 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.680 20.186 -20.394 1.00 0.00 H new ATOM 0 HH22 ARG A 142 10.390 19.766 -20.256 1.00 0.00 H new ATOM 663 N GLU A 143 7.311 28.474 -24.702 1.00 0.00 N ATOM 664 CA GLU A 143 7.362 29.891 -25.070 1.00 0.00 C ATOM 665 C GLU A 143 5.949 30.497 -25.132 1.00 0.00 C ATOM 666 O GLU A 143 5.691 31.517 -24.496 1.00 0.00 O ATOM 667 CB GLU A 143 8.120 30.053 -26.397 1.00 0.00 C ATOM 668 CG GLU A 143 8.331 31.524 -26.774 1.00 0.00 C ATOM 669 CD GLU A 143 9.198 31.650 -28.034 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.446 31.653 -27.915 1.00 0.00 O ATOM 671 OE2 GLU A 143 8.637 31.757 -29.151 1.00 0.00 O ATOM 0 H GLU A 143 7.565 27.847 -25.466 1.00 0.00 H new ATOM 0 HA GLU A 143 7.904 30.442 -24.301 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.088 29.558 -26.322 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.567 29.553 -27.192 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.366 32.002 -26.943 1.00 0.00 H new ATOM 0 HG3 GLU A 143 8.807 32.051 -25.947 1.00 0.00 H new ATOM 678 N ASP A 144 5.008 29.853 -25.830 1.00 0.00 N ATOM 679 CA ASP A 144 3.619 30.315 -25.963 1.00 0.00 C ATOM 680 C ASP A 144 2.905 30.452 -24.605 1.00 0.00 C ATOM 681 O ASP A 144 2.174 31.419 -24.385 1.00 0.00 O ATOM 682 CB ASP A 144 2.858 29.360 -26.894 1.00 0.00 C ATOM 683 CG ASP A 144 1.414 29.822 -27.144 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.223 30.804 -27.901 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.476 29.186 -26.607 1.00 0.00 O ATOM 0 H ASP A 144 5.191 28.982 -26.327 1.00 0.00 H new ATOM 0 HA ASP A 144 3.636 31.316 -26.395 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.384 29.287 -27.846 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.848 28.361 -26.458 1.00 0.00 H new ATOM 690 N ALA A 145 3.176 29.536 -23.666 1.00 0.00 N ATOM 691 CA ALA A 145 2.650 29.588 -22.302 1.00 0.00 C ATOM 692 C ALA A 145 3.184 30.774 -21.468 1.00 0.00 C ATOM 693 O ALA A 145 2.510 31.201 -20.526 1.00 0.00 O ATOM 694 CB ALA A 145 2.956 28.245 -21.625 1.00 0.00 C ATOM 0 H ALA A 145 3.775 28.729 -23.838 1.00 0.00 H new ATOM 0 HA ALA A 145 1.575 29.758 -22.360 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.574 28.257 -20.604 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.478 27.439 -22.182 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.034 28.084 -21.607 1.00 0.00 H new