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+ -156:sc= 0.821 (180deg=0.547) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.766 21.433 -30.746 1.00 0.00 N ATOM 557 CA GLU A 136 11.272 22.753 -31.160 1.00 0.00 C ATOM 558 C GLU A 136 9.765 22.927 -30.902 1.00 0.00 C ATOM 559 O GLU A 136 9.300 24.055 -30.743 1.00 0.00 O ATOM 560 CB GLU A 136 11.590 23.003 -32.644 1.00 0.00 C ATOM 561 CG GLU A 136 13.098 23.074 -32.916 1.00 0.00 C ATOM 562 CD GLU A 136 13.377 23.416 -34.385 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.486 22.484 -35.218 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.499 24.620 -34.719 1.00 0.00 O ATOM 0 HA GLU A 136 11.790 23.492 -30.549 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.152 22.206 -33.246 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.122 23.935 -32.961 1.00 0.00 H new ATOM 0 HG2 GLU A 136 13.552 23.826 -32.271 1.00 0.00 H new ATOM 0 HG3 GLU A 136 13.561 22.119 -32.667 1.00 0.00 H new ATOM 571 N ASP A 137 9.002 21.834 -30.802 1.00 0.00 N ATOM 572 CA ASP A 137 7.580 21.866 -30.442 1.00 0.00 C ATOM 573 C ASP A 137 7.382 22.014 -28.922 1.00 0.00 C ATOM 574 O ASP A 137 6.512 22.768 -28.485 1.00 0.00 O ATOM 575 CB ASP A 137 6.888 20.605 -30.982 1.00 0.00 C ATOM 576 CG ASP A 137 5.374 20.628 -30.721 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.666 21.431 -31.375 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.896 19.829 -29.882 1.00 0.00 O ATOM 0 H ASP A 137 9.357 20.893 -30.970 1.00 0.00 H new ATOM 0 HA ASP A 137 7.122 22.742 -30.900 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.071 20.521 -32.053 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.324 19.723 -30.514 1.00 0.00 H new ATOM 583 N ALA A 138 8.236 21.367 -28.120 1.00 0.00 N ATOM 584 CA ALA A 138 8.312 21.574 -26.672 1.00 0.00 C ATOM 585 C ALA A 138 8.761 23.008 -26.337 1.00 0.00 C ATOM 586 O ALA A 138 8.159 23.654 -25.479 1.00 0.00 O ATOM 587 CB ALA A 138 9.255 20.520 -26.078 1.00 0.00 C ATOM 0 H ALA A 138 8.902 20.676 -28.465 1.00 0.00 H new ATOM 0 HA ALA A 138 7.324 21.455 -26.228 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.323 20.660 -24.999 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.868 19.524 -26.291 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.245 20.627 -26.521 1.00 0.00 H new ATOM 593 N LYS A 139 9.753 23.543 -27.060 1.00 0.00 N ATOM 594 CA LYS A 139 10.139 24.956 -26.979 1.00 0.00 C ATOM 595 C LYS A 139 8.957 25.879 -27.321 1.00 0.00 C ATOM 596 O LYS A 139 8.631 26.768 -26.533 1.00 0.00 O ATOM 597 CB LYS A 139 11.356 25.217 -27.886 1.00 0.00 C ATOM 598 CG LYS A 139 11.855 26.667 -27.773 1.00 0.00 C ATOM 599 CD LYS A 139 13.071 26.912 -28.677 1.00 0.00 C ATOM 600 CE LYS A 139 13.638 28.333 -28.529 1.00 0.00 C ATOM 601 NZ LYS A 139 12.741 29.382 -29.082 1.00 0.00 N ATOM 0 H LYS A 139 10.313 23.004 -27.721 1.00 0.00 H new ATOM 0 HA LYS A 139 10.425 25.185 -25.952 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.162 24.534 -27.618 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.089 25.004 -28.921 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.052 27.352 -28.046 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.120 26.883 -26.738 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.849 26.187 -28.438 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.787 26.744 -29.716 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.818 28.537 -27.474 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.603 28.387 -29.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 13.301 30.223 -29.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 12.266 29.019 -29.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 12.027 29.639 -28.371 1.00 0.00 H new ATOM 615 N ASN A 140 8.276 25.648 -28.449 1.00 0.00 N ATOM 616 CA ASN A 140 7.129 26.454 -28.881 1.00 0.00 C ATOM 617 C ASN A 140 5.987 26.460 -27.846 1.00 0.00 C ATOM 618 O ASN A 140 5.451 27.524 -27.541 1.00 0.00 O ATOM 619 CB ASN A 140 6.646 25.954 -30.250 1.00 0.00 C ATOM 620 CG ASN A 140 5.468 26.768 -30.779 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.553 27.978 -30.957 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.338 26.135 -31.040 1.00 0.00 N ATOM 0 H ASN A 140 8.507 24.891 -29.092 1.00 0.00 H new ATOM 0 HA ASN A 140 7.455 27.490 -28.970 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.469 26.003 -30.963 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.355 24.907 -30.170 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.532 26.653 -31.391 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.271 25.128 -30.891 1.00 0.00 H new ATOM 629 N ALA A 141 5.661 25.308 -27.247 1.00 0.00 N ATOM 630 CA ALA A 141 4.638 25.195 -26.202 1.00 0.00 C ATOM 631 C ALA A 141 5.023 25.954 -24.917 1.00 0.00 C ATOM 632 O ALA A 141 4.230 26.752 -24.412 1.00 0.00 O ATOM 633 CB ALA A 141 4.386 23.704 -25.936 1.00 0.00 C ATOM 0 H ALA A 141 6.105 24.419 -27.477 1.00 0.00 H new ATOM 0 HA ALA A 141 3.718 25.667 -26.548 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.627 23.596 -25.161 1.00 0.00 H new ATOM 0 HB2 ALA A 141 4.040 23.224 -26.852 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.311 23.232 -25.606 1.00 0.00 H new ATOM 639 N ARG A 142 6.255 25.759 -24.423 1.00 0.00 N ATOM 640 CA ARG A 142 6.778 26.442 -23.228 1.00 0.00 C ATOM 641 C ARG A 142 6.884 27.963 -23.416 1.00 0.00 C ATOM 642 O ARG A 142 6.608 28.722 -22.484 1.00 0.00 O ATOM 643 CB ARG A 142 8.154 25.859 -22.861 1.00 0.00 C ATOM 644 CG ARG A 142 8.047 24.442 -22.269 1.00 0.00 C ATOM 645 CD ARG A 142 9.419 23.763 -22.137 1.00 0.00 C ATOM 646 NE ARG A 142 10.345 24.510 -21.264 1.00 0.00 N ATOM 647 CZ ARG A 142 10.370 24.507 -19.935 1.00 0.00 C ATOM 648 NH1 ARG A 142 9.519 23.805 -19.215 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.270 25.227 -19.301 1.00 0.00 N ATOM 0 H ARG A 142 6.924 25.116 -24.846 1.00 0.00 H new ATOM 0 HA ARG A 142 6.070 26.270 -22.418 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.784 25.833 -23.750 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.644 26.515 -22.142 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.574 24.495 -21.289 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.402 23.833 -22.902 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.285 22.757 -21.740 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.864 23.658 -23.126 1.00 0.00 H new ATOM 0 HE ARG A 142 11.041 25.091 -21.731 1.00 0.00 H new ATOM 0 HH11 ARG A 142 8.808 23.237 -19.676 1.00 0.00 H new ATOM 0 HH12 ARG A 142 9.571 23.829 -18.197 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.943 25.783 -19.829 1.00 0.00 H new ATOM 0 HH22 ARG A 142 11.295 25.230 -18.281 1.00 0.00 H new ATOM 663 N GLU A 143 7.248 28.411 -24.619 1.00 0.00 N ATOM 664 CA GLU A 143 7.361 29.825 -24.980 1.00 0.00 C ATOM 665 C GLU A 143 5.975 30.478 -25.112 1.00 0.00 C ATOM 666 O GLU A 143 5.731 31.522 -24.510 1.00 0.00 O ATOM 667 CB GLU A 143 8.186 29.933 -26.273 1.00 0.00 C ATOM 668 CG GLU A 143 8.596 31.368 -26.621 1.00 0.00 C ATOM 669 CD GLU A 143 9.472 31.403 -27.884 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.507 30.694 -27.935 1.00 0.00 O ATOM 671 OE2 GLU A 143 9.137 32.152 -28.832 1.00 0.00 O ATOM 0 H GLU A 143 7.478 27.783 -25.389 1.00 0.00 H new ATOM 0 HA GLU A 143 7.875 30.372 -24.190 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.083 29.322 -26.174 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.608 29.519 -27.099 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.705 31.977 -26.776 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.140 31.807 -25.785 1.00 0.00 H new ATOM 678 N ASP A 144 5.031 29.845 -25.818 1.00 0.00 N ATOM 679 CA ASP A 144 3.656 30.338 -25.978 1.00 0.00 C ATOM 680 C ASP A 144 2.907 30.430 -24.637 1.00 0.00 C ATOM 681 O ASP A 144 2.199 31.408 -24.393 1.00 0.00 O ATOM 682 CB ASP A 144 2.904 29.434 -26.966 1.00 0.00 C ATOM 683 CG ASP A 144 1.475 29.931 -27.233 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.318 30.945 -27.954 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.513 29.291 -26.743 1.00 0.00 O ATOM 0 H ASP A 144 5.202 28.963 -26.301 1.00 0.00 H new ATOM 0 HA ASP A 144 3.704 31.353 -26.374 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.453 29.390 -27.906 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.866 28.419 -26.571 1.00 0.00 H new ATOM 690 N ALA A 145 3.121 29.466 -23.733 1.00 0.00 N ATOM 691 CA ALA A 145 2.557 29.483 -22.382 1.00 0.00 C ATOM 692 C ALA A 145 3.121 30.609 -21.488 1.00 0.00 C ATOM 693 O ALA A 145 2.467 30.995 -20.516 1.00 0.00 O ATOM 694 CB ALA A 145 2.781 28.102 -21.751 1.00 0.00 C ATOM 0 H ALA A 145 3.696 28.645 -23.923 1.00 0.00 H new ATOM 0 HA ALA A 145 1.492 29.700 -22.462 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.368 28.092 -20.742 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.285 27.342 -22.354 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.849 27.891 -21.708 1.00 0.00 H new