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 11.853 21.291 -30.453 1.00 0.00 N ATOM 557 CA GLU A 136 11.277 22.482 -31.089 1.00 0.00 C ATOM 558 C GLU A 136 9.772 22.616 -30.804 1.00 0.00 C ATOM 559 O GLU A 136 9.269 23.729 -30.642 1.00 0.00 O ATOM 560 CB GLU A 136 11.570 22.442 -32.599 1.00 0.00 C ATOM 561 CG GLU A 136 11.213 23.753 -33.308 1.00 0.00 C ATOM 562 CD GLU A 136 11.635 23.716 -34.784 1.00 0.00 C ATOM 563 OE1 GLU A 136 10.829 23.278 -35.639 1.00 0.00 O ATOM 564 OE2 GLU A 136 12.775 24.132 -35.101 1.00 0.00 O ATOM 0 HA GLU A 136 11.745 23.368 -30.660 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.627 22.227 -32.754 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.009 21.625 -33.052 1.00 0.00 H new ATOM 0 HG2 GLU A 136 10.139 23.927 -33.238 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.705 24.587 -32.807 1.00 0.00 H new ATOM 571 N ASP A 137 9.055 21.497 -30.667 1.00 0.00 N ATOM 572 CA ASP A 137 7.652 21.496 -30.241 1.00 0.00 C ATOM 573 C ASP A 137 7.515 21.826 -28.744 1.00 0.00 C ATOM 574 O ASP A 137 6.636 22.600 -28.357 1.00 0.00 O ATOM 575 CB ASP A 137 7.016 20.142 -30.584 1.00 0.00 C ATOM 576 CG ASP A 137 5.517 20.112 -30.243 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.727 20.769 -30.962 1.00 0.00 O ATOM 578 OD2 ASP A 137 5.134 19.413 -29.275 1.00 0.00 O ATOM 0 H ASP A 137 9.431 20.566 -30.848 1.00 0.00 H new ATOM 0 HA ASP A 137 7.119 22.280 -30.780 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.151 19.935 -31.646 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.529 19.351 -30.037 1.00 0.00 H new ATOM 583 N ALA A 138 8.431 21.313 -27.913 1.00 0.00 N ATOM 584 CA ALA A 138 8.547 21.689 -26.504 1.00 0.00 C ATOM 585 C ALA A 138 8.909 23.176 -26.327 1.00 0.00 C ATOM 586 O ALA A 138 8.360 23.838 -25.444 1.00 0.00 O ATOM 587 CB ALA A 138 9.578 20.769 -25.837 1.00 0.00 C ATOM 0 H ALA A 138 9.118 20.618 -28.206 1.00 0.00 H new ATOM 0 HA ALA A 138 7.579 21.562 -26.020 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.677 21.036 -24.785 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.248 19.733 -25.919 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.542 20.883 -26.333 1.00 0.00 H new ATOM 593 N LYS A 139 9.781 23.722 -27.184 1.00 0.00 N ATOM 594 CA LYS A 139 10.124 25.149 -27.211 1.00 0.00 C ATOM 595 C LYS A 139 8.909 26.018 -27.569 1.00 0.00 C ATOM 596 O LYS A 139 8.598 26.964 -26.841 1.00 0.00 O ATOM 597 CB LYS A 139 11.314 25.364 -28.164 1.00 0.00 C ATOM 598 CG LYS A 139 11.804 26.818 -28.172 1.00 0.00 C ATOM 599 CD LYS A 139 12.996 26.987 -29.122 1.00 0.00 C ATOM 600 CE LYS A 139 13.436 28.456 -29.148 1.00 0.00 C ATOM 601 NZ LYS A 139 14.574 28.673 -30.078 1.00 0.00 N ATOM 0 H LYS A 139 10.276 23.176 -27.889 1.00 0.00 H new ATOM 0 HA LYS A 139 10.425 25.468 -26.213 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.134 24.709 -27.870 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.023 25.076 -29.174 1.00 0.00 H new ATOM 0 HG2 LYS A 139 10.993 27.478 -28.479 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.092 27.115 -27.164 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.823 26.356 -28.798 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.722 26.662 -30.126 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.596 29.082 -29.449 1.00 0.00 H new ATOM 0 HE3 LYS A 139 13.722 28.768 -28.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.843 29.677 -30.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.384 28.095 -29.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.292 28.399 -31.041 1.00 0.00 H new ATOM 615 N ASN A 140 8.174 25.657 -28.626 1.00 0.00 N ATOM 616 CA ASN A 140 6.944 26.340 -29.034 1.00 0.00 C ATOM 617 C ASN A 140 5.892 26.360 -27.905 1.00 0.00 C ATOM 618 O ASN A 140 5.337 27.416 -27.592 1.00 0.00 O ATOM 619 CB ASN A 140 6.401 25.669 -30.305 1.00 0.00 C ATOM 620 CG ASN A 140 5.128 26.340 -30.814 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.085 27.543 -31.050 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.054 25.589 -30.990 1.00 0.00 N ATOM 0 H ASN A 140 8.421 24.872 -29.229 1.00 0.00 H new ATOM 0 HA ASN A 140 7.173 27.384 -29.248 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.163 25.701 -31.084 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.198 24.618 -30.100 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.186 26.010 -31.323 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.093 24.589 -30.793 1.00 0.00 H new ATOM 629 N ALA A 141 5.673 25.220 -27.238 1.00 0.00 N ATOM 630 CA ALA A 141 4.735 25.105 -26.121 1.00 0.00 C ATOM 631 C ALA A 141 5.132 25.981 -24.918 1.00 0.00 C ATOM 632 O ALA A 141 4.299 26.748 -24.427 1.00 0.00 O ATOM 633 CB ALA A 141 4.615 23.622 -25.741 1.00 0.00 C ATOM 0 H ALA A 141 6.147 24.345 -27.463 1.00 0.00 H new ATOM 0 HA ALA A 141 3.762 25.482 -26.435 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.919 23.515 -24.909 1.00 0.00 H new ATOM 0 HB2 ALA A 141 4.247 23.056 -26.597 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.593 23.241 -25.447 1.00 0.00 H new ATOM 639 N ARG A 142 6.396 25.918 -24.468 1.00 0.00 N ATOM 640 CA ARG A 142 6.839 26.667 -23.283 1.00 0.00 C ATOM 641 C ARG A 142 6.968 28.180 -23.525 1.00 0.00 C ATOM 642 O ARG A 142 6.727 28.952 -22.594 1.00 0.00 O ATOM 643 CB ARG A 142 8.105 26.047 -22.665 1.00 0.00 C ATOM 644 CG ARG A 142 9.404 26.323 -23.438 1.00 0.00 C ATOM 645 CD ARG A 142 10.570 25.514 -22.856 1.00 0.00 C ATOM 646 NE ARG A 142 11.812 25.730 -23.624 1.00 0.00 N ATOM 647 CZ ARG A 142 12.429 24.868 -24.425 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.972 23.653 -24.646 1.00 0.00 N ATOM 649 NH2 ARG A 142 13.534 25.230 -25.040 1.00 0.00 N ATOM 0 H ARG A 142 7.127 25.357 -24.906 1.00 0.00 H new ATOM 0 HA ARG A 142 6.043 26.573 -22.544 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.217 26.424 -21.648 1.00 0.00 H new ATOM 0 HB3 ARG A 142 7.965 24.969 -22.592 1.00 0.00 H new ATOM 0 HG2 ARG A 142 9.268 26.068 -24.489 1.00 0.00 H new ATOM 0 HG3 ARG A 142 9.638 27.387 -23.396 1.00 0.00 H new ATOM 0 HD2 ARG A 142 10.729 25.799 -21.816 1.00 0.00 H new ATOM 0 HD3 ARG A 142 10.317 24.454 -22.861 1.00 0.00 H new ATOM 0 HE ARG A 142 12.247 26.648 -23.529 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.112 23.342 -24.194 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.478 23.023 -25.269 1.00 0.00 H new ATOM 0 HH21 ARG A 142 13.912 26.167 -24.900 1.00 0.00 H new ATOM 0 HH22 ARG A 142 14.013 24.574 -25.656 1.00 0.00 H new ATOM 663 N GLU A 143 7.277 28.621 -24.753 1.00 0.00 N ATOM 664 CA GLU A 143 7.286 30.052 -25.080 1.00 0.00 C ATOM 665 C GLU A 143 5.863 30.610 -25.254 1.00 0.00 C ATOM 666 O GLU A 143 5.596 31.721 -24.801 1.00 0.00 O ATOM 667 CB GLU A 143 8.212 30.384 -26.266 1.00 0.00 C ATOM 668 CG GLU A 143 7.637 30.117 -27.663 1.00 0.00 C ATOM 669 CD GLU A 143 8.655 30.469 -28.757 1.00 0.00 C ATOM 670 OE1 GLU A 143 8.846 31.677 -29.040 1.00 0.00 O ATOM 671 OE2 GLU A 143 9.262 29.548 -29.351 1.00 0.00 O ATOM 0 H GLU A 143 7.523 28.010 -25.532 1.00 0.00 H new ATOM 0 HA GLU A 143 7.716 30.568 -24.221 1.00 0.00 H new ATOM 0 HB2 GLU A 143 8.487 31.437 -26.203 1.00 0.00 H new ATOM 0 HB3 GLU A 143 9.131 29.808 -26.157 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.355 29.068 -27.749 1.00 0.00 H new ATOM 0 HG3 GLU A 143 6.729 30.704 -27.804 1.00 0.00 H new ATOM 678 N ASP A 144 4.920 29.842 -25.818 1.00 0.00 N ATOM 679 CA ASP A 144 3.516 30.263 -25.940 1.00 0.00 C ATOM 680 C ASP A 144 2.811 30.343 -24.574 1.00 0.00 C ATOM 681 O ASP A 144 2.078 31.298 -24.315 1.00 0.00 O ATOM 682 CB ASP A 144 2.773 29.314 -26.891 1.00 0.00 C ATOM 683 CG ASP A 144 1.320 29.758 -27.123 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.111 30.780 -27.818 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.394 29.072 -26.628 1.00 0.00 O ATOM 0 H ASP A 144 5.107 28.915 -26.201 1.00 0.00 H new ATOM 0 HA ASP A 144 3.501 31.271 -26.355 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.297 29.273 -27.846 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.783 28.305 -26.478 1.00 0.00 H new ATOM 690 N ALA A 145 3.090 29.393 -23.671 1.00 0.00 N ATOM 691 CA ALA A 145 2.578 29.402 -22.294 1.00 0.00 C ATOM 692 C ALA A 145 3.091 30.591 -21.451 1.00 0.00 C ATOM 693 O ALA A 145 2.418 31.014 -20.505 1.00 0.00 O ATOM 694 CB ALA A 145 2.928 28.057 -21.644 1.00 0.00 C ATOM 0 H ALA A 145 3.683 28.589 -23.878 1.00 0.00 H new ATOM 0 HA ALA A 145 1.497 29.537 -22.332 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.557 28.041 -20.619 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.466 27.248 -22.210 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.010 27.925 -21.640 1.00 0.00 H new