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= 1.22 (180deg=1.19) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.342 20.763 -30.494 1.00 0.00 N ATOM 557 CA GLU A 136 10.795 21.924 -31.206 1.00 0.00 C ATOM 558 C GLU A 136 9.383 22.269 -30.722 1.00 0.00 C ATOM 559 O GLU A 136 9.092 23.433 -30.452 1.00 0.00 O ATOM 560 CB GLU A 136 10.784 21.650 -32.721 1.00 0.00 C ATOM 561 CG GLU A 136 12.177 21.458 -33.340 1.00 0.00 C ATOM 562 CD GLU A 136 13.005 22.750 -33.309 1.00 0.00 C ATOM 563 OE1 GLU A 136 12.866 23.584 -34.235 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.799 22.938 -32.358 1.00 0.00 O ATOM 0 HA GLU A 136 11.435 22.781 -30.995 1.00 0.00 H new ATOM 0 HB2 GLU A 136 10.188 20.757 -32.912 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.287 22.479 -33.225 1.00 0.00 H new ATOM 0 HG2 GLU A 136 12.708 20.674 -32.800 1.00 0.00 H new ATOM 0 HG3 GLU A 136 12.072 21.120 -34.371 1.00 0.00 H new ATOM 571 N ASP A 137 8.509 21.270 -30.565 1.00 0.00 N ATOM 572 CA ASP A 137 7.121 21.462 -30.135 1.00 0.00 C ATOM 573 C ASP A 137 6.991 21.746 -28.627 1.00 0.00 C ATOM 574 O ASP A 137 6.126 22.527 -28.225 1.00 0.00 O ATOM 575 CB ASP A 137 6.270 20.257 -30.571 1.00 0.00 C ATOM 576 CG ASP A 137 6.782 18.915 -30.021 1.00 0.00 C ATOM 577 OD1 ASP A 137 7.732 18.355 -30.619 1.00 0.00 O ATOM 578 OD2 ASP A 137 6.235 18.428 -29.004 1.00 0.00 O ATOM 0 H ASP A 137 8.749 20.293 -30.735 1.00 0.00 H new ATOM 0 HA ASP A 137 6.742 22.357 -30.628 1.00 0.00 H new ATOM 0 HB2 ASP A 137 5.243 20.409 -30.240 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.250 20.211 -31.660 1.00 0.00 H new ATOM 583 N ALA A 138 7.887 21.193 -27.799 1.00 0.00 N ATOM 584 CA ALA A 138 7.964 21.508 -26.370 1.00 0.00 C ATOM 585 C ALA A 138 8.525 22.919 -26.142 1.00 0.00 C ATOM 586 O ALA A 138 7.969 23.690 -25.357 1.00 0.00 O ATOM 587 CB ALA A 138 8.807 20.437 -25.669 1.00 0.00 C ATOM 0 H ALA A 138 8.581 20.511 -28.105 1.00 0.00 H new ATOM 0 HA ALA A 138 6.962 21.502 -25.941 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.870 20.663 -24.605 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.342 19.461 -25.806 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.809 20.425 -26.097 1.00 0.00 H new ATOM 593 N LYS A 139 9.577 23.297 -26.880 1.00 0.00 N ATOM 594 CA LYS A 139 10.101 24.668 -26.887 1.00 0.00 C ATOM 595 C LYS A 139 9.027 25.685 -27.321 1.00 0.00 C ATOM 596 O LYS A 139 8.795 26.670 -26.616 1.00 0.00 O ATOM 597 CB LYS A 139 11.365 24.706 -27.765 1.00 0.00 C ATOM 598 CG LYS A 139 11.985 26.112 -27.816 1.00 0.00 C ATOM 599 CD LYS A 139 13.399 26.164 -28.418 1.00 0.00 C ATOM 600 CE LYS A 139 13.495 25.599 -29.845 1.00 0.00 C ATOM 601 NZ LYS A 139 13.899 24.171 -29.860 1.00 0.00 N ATOM 0 H LYS A 139 10.089 22.659 -27.490 1.00 0.00 H new ATOM 0 HA LYS A 139 10.379 24.966 -25.876 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.098 24.000 -27.376 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.115 24.382 -28.775 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.332 26.762 -28.398 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.019 26.517 -26.805 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.742 27.199 -28.425 1.00 0.00 H new ATOM 0 HD3 LYS A 139 14.078 25.608 -27.772 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.531 25.707 -30.341 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.215 26.184 -30.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.016 23.854 -30.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 14.799 24.059 -29.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 13.166 23.598 -29.396 1.00 0.00 H new ATOM 615 N ASN A 140 8.304 25.410 -28.413 1.00 0.00 N ATOM 616 CA ASN A 140 7.199 26.247 -28.887 1.00 0.00 C ATOM 617 C ASN A 140 6.081 26.392 -27.835 1.00 0.00 C ATOM 618 O ASN A 140 5.631 27.510 -27.579 1.00 0.00 O ATOM 619 CB ASN A 140 6.664 25.674 -30.208 1.00 0.00 C ATOM 620 CG ASN A 140 5.519 26.510 -30.772 1.00 0.00 C ATOM 621 OD1 ASN A 140 4.349 26.242 -30.523 1.00 0.00 O ATOM 622 ND2 ASN A 140 5.819 27.546 -31.535 1.00 0.00 N ATOM 0 H ASN A 140 8.473 24.591 -28.997 1.00 0.00 H new ATOM 0 HA ASN A 140 7.577 27.255 -29.060 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.473 25.628 -30.937 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.322 24.652 -30.047 1.00 0.00 H new ATOM 0 HD21 ASN A 140 5.075 28.128 -31.920 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.794 27.764 -31.739 1.00 0.00 H new ATOM 629 N ALA A 141 5.687 25.299 -27.169 1.00 0.00 N ATOM 630 CA ALA A 141 4.678 25.322 -26.105 1.00 0.00 C ATOM 631 C ALA A 141 5.105 26.174 -24.895 1.00 0.00 C ATOM 632 O ALA A 141 4.297 26.955 -24.390 1.00 0.00 O ATOM 633 CB ALA A 141 4.356 23.878 -25.700 1.00 0.00 C ATOM 0 H ALA A 141 6.062 24.369 -27.355 1.00 0.00 H new ATOM 0 HA ALA A 141 3.779 25.803 -26.491 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.606 23.881 -24.909 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.971 23.335 -26.563 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.262 23.391 -25.340 1.00 0.00 H new ATOM 639 N ARG A 142 6.372 26.085 -24.460 1.00 0.00 N ATOM 640 CA ARG A 142 6.896 26.895 -23.347 1.00 0.00 C ATOM 641 C ARG A 142 7.039 28.385 -23.698 1.00 0.00 C ATOM 642 O ARG A 142 6.716 29.234 -22.863 1.00 0.00 O ATOM 643 CB ARG A 142 8.236 26.325 -22.848 1.00 0.00 C ATOM 644 CG ARG A 142 8.124 24.974 -22.113 1.00 0.00 C ATOM 645 CD ARG A 142 7.162 24.968 -20.914 1.00 0.00 C ATOM 646 NE ARG A 142 7.494 26.018 -19.931 1.00 0.00 N ATOM 647 CZ ARG A 142 6.641 26.707 -19.179 1.00 0.00 C ATOM 648 NH1 ARG A 142 5.342 26.492 -19.204 1.00 0.00 N ATOM 649 NH2 ARG A 142 7.097 27.641 -18.373 1.00 0.00 N ATOM 0 H ARG A 142 7.060 25.452 -24.868 1.00 0.00 H new ATOM 0 HA ARG A 142 6.159 26.836 -22.546 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.905 26.206 -23.700 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.698 27.051 -22.179 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.799 24.215 -22.825 1.00 0.00 H new ATOM 0 HG3 ARG A 142 9.115 24.682 -21.766 1.00 0.00 H new ATOM 0 HD2 ARG A 142 6.141 25.113 -21.268 1.00 0.00 H new ATOM 0 HD3 ARG A 142 7.195 23.993 -20.428 1.00 0.00 H new ATOM 0 HE ARG A 142 8.483 26.238 -19.816 1.00 0.00 H new ATOM 0 HH11 ARG A 142 4.956 25.774 -19.817 1.00 0.00 H new ATOM 0 HH12 ARG A 142 4.722 27.043 -18.611 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.098 27.832 -18.328 1.00 0.00 H new ATOM 0 HH22 ARG A 142 6.450 28.174 -17.793 1.00 0.00 H new ATOM 663 N GLU A 143 7.460 28.717 -24.921 1.00 0.00 N ATOM 664 CA GLU A 143 7.530 30.108 -25.389 1.00 0.00 C ATOM 665 C GLU A 143 6.130 30.737 -25.501 1.00 0.00 C ATOM 666 O GLU A 143 5.922 31.867 -25.055 1.00 0.00 O ATOM 667 CB GLU A 143 8.264 30.193 -26.738 1.00 0.00 C ATOM 668 CG GLU A 143 9.773 29.939 -26.591 1.00 0.00 C ATOM 669 CD GLU A 143 10.509 30.099 -27.929 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.151 29.421 -28.921 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.471 30.901 -28.000 1.00 0.00 O ATOM 0 H GLU A 143 7.762 28.033 -25.615 1.00 0.00 H new ATOM 0 HA GLU A 143 8.094 30.675 -24.648 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.839 29.464 -27.428 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.103 31.178 -27.176 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.189 30.633 -25.861 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.937 28.933 -26.204 1.00 0.00 H new ATOM 678 N ASP A 144 5.146 29.995 -26.024 1.00 0.00 N ATOM 679 CA ASP A 144 3.749 30.434 -26.110 1.00 0.00 C ATOM 680 C ASP A 144 3.107 30.610 -24.722 1.00 0.00 C ATOM 681 O ASP A 144 2.432 31.612 -24.485 1.00 0.00 O ATOM 682 CB ASP A 144 2.957 29.431 -26.962 1.00 0.00 C ATOM 683 CG ASP A 144 1.492 29.856 -27.144 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.234 30.790 -27.940 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.602 29.240 -26.510 1.00 0.00 O ATOM 0 H ASP A 144 5.300 29.061 -26.404 1.00 0.00 H new ATOM 0 HA ASP A 144 3.726 31.415 -26.585 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.430 29.334 -27.939 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.993 28.449 -26.491 1.00 0.00 H new ATOM 690 N ALA A 145 3.363 29.687 -23.785 1.00 0.00 N ATOM 691 CA ALA A 145 2.866 29.766 -22.409 1.00 0.00 C ATOM 692 C ALA A 145 3.418 30.980 -21.639 1.00 0.00 C ATOM 693 O ALA A 145 2.696 31.566 -20.828 1.00 0.00 O ATOM 694 CB ALA A 145 3.197 28.451 -21.690 1.00 0.00 C ATOM 0 H ALA A 145 3.927 28.857 -23.965 1.00 0.00 H new ATOM 0 HA ALA A 145 1.786 29.911 -22.444 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.833 28.496 -20.664 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.717 27.622 -22.210 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.277 28.301 -21.685 1.00 0.00 H new