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 11.932 20.729 -29.344 1.00 0.00 N ATOM 557 CA GLU A 136 11.583 21.993 -30.005 1.00 0.00 C ATOM 558 C GLU A 136 10.069 22.267 -30.031 1.00 0.00 C ATOM 559 O GLU A 136 9.658 23.426 -30.088 1.00 0.00 O ATOM 560 CB GLU A 136 12.168 22.044 -31.425 1.00 0.00 C ATOM 561 CG GLU A 136 13.703 21.997 -31.416 1.00 0.00 C ATOM 562 CD GLU A 136 14.273 22.344 -32.798 1.00 0.00 C ATOM 563 OE1 GLU A 136 14.371 21.443 -33.665 1.00 0.00 O ATOM 564 OE2 GLU A 136 14.637 23.524 -33.019 1.00 0.00 O ATOM 0 HA GLU A 136 12.029 22.786 -29.405 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.783 21.206 -32.006 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.836 22.956 -31.922 1.00 0.00 H new ATOM 0 HG2 GLU A 136 14.087 22.697 -30.674 1.00 0.00 H new ATOM 0 HG3 GLU A 136 14.038 21.003 -31.120 1.00 0.00 H new ATOM 571 N ASP A 137 9.231 21.230 -29.929 1.00 0.00 N ATOM 572 CA ASP A 137 7.774 21.374 -29.812 1.00 0.00 C ATOM 573 C ASP A 137 7.356 21.748 -28.380 1.00 0.00 C ATOM 574 O ASP A 137 6.491 22.606 -28.190 1.00 0.00 O ATOM 575 CB ASP A 137 7.096 20.079 -30.280 1.00 0.00 C ATOM 576 CG ASP A 137 5.564 20.207 -30.284 1.00 0.00 C ATOM 577 OD1 ASP A 137 5.026 20.931 -31.155 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.905 19.565 -29.432 1.00 0.00 O ATOM 0 H ASP A 137 9.546 20.260 -29.925 1.00 0.00 H new ATOM 0 HA ASP A 137 7.448 22.193 -30.453 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.443 19.829 -31.283 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.391 19.258 -29.627 1.00 0.00 H new ATOM 583 N ALA A 138 8.023 21.172 -27.372 1.00 0.00 N ATOM 584 CA ALA A 138 7.891 21.575 -25.972 1.00 0.00 C ATOM 585 C ALA A 138 8.398 23.011 -25.755 1.00 0.00 C ATOM 586 O ALA A 138 7.736 23.803 -25.085 1.00 0.00 O ATOM 587 CB ALA A 138 8.644 20.562 -25.099 1.00 0.00 C ATOM 0 H ALA A 138 8.678 20.402 -27.511 1.00 0.00 H new ATOM 0 HA ALA A 138 6.839 21.577 -25.686 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.555 20.848 -24.051 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.216 19.570 -25.242 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.696 20.548 -25.384 1.00 0.00 H new ATOM 593 N LYS A 139 9.521 23.388 -26.378 1.00 0.00 N ATOM 594 CA LYS A 139 10.025 24.766 -26.392 1.00 0.00 C ATOM 595 C LYS A 139 9.012 25.736 -27.028 1.00 0.00 C ATOM 596 O LYS A 139 8.681 26.753 -26.417 1.00 0.00 O ATOM 597 CB LYS A 139 11.387 24.784 -27.105 1.00 0.00 C ATOM 598 CG LYS A 139 12.068 26.161 -27.061 1.00 0.00 C ATOM 599 CD LYS A 139 13.459 26.151 -27.715 1.00 0.00 C ATOM 600 CE LYS A 139 13.389 25.849 -29.220 1.00 0.00 C ATOM 601 NZ LYS A 139 14.731 25.901 -29.856 1.00 0.00 N ATOM 0 H LYS A 139 10.113 22.736 -26.893 1.00 0.00 H new ATOM 0 HA LYS A 139 10.161 25.117 -25.369 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.043 24.045 -26.644 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.251 24.485 -28.144 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.437 26.891 -27.568 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.160 26.484 -26.024 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.938 27.118 -27.562 1.00 0.00 H new ATOM 0 HD3 LYS A 139 14.084 25.405 -27.225 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.952 24.862 -29.373 1.00 0.00 H new ATOM 0 HE3 LYS A 139 12.729 26.568 -29.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.643 25.692 -30.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.137 26.850 -29.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 15.354 25.197 -29.411 1.00 0.00 H new ATOM 615 N ASN A 140 8.450 25.399 -28.195 1.00 0.00 N ATOM 616 CA ASN A 140 7.423 26.209 -28.861 1.00 0.00 C ATOM 617 C ASN A 140 6.169 26.413 -27.985 1.00 0.00 C ATOM 618 O ASN A 140 5.689 27.540 -27.845 1.00 0.00 O ATOM 619 CB ASN A 140 7.071 25.558 -30.209 1.00 0.00 C ATOM 620 CG ASN A 140 6.003 26.341 -30.970 1.00 0.00 C ATOM 621 OD1 ASN A 140 6.157 27.521 -31.262 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.891 25.711 -31.306 1.00 0.00 N ATOM 0 H ASN A 140 8.696 24.552 -28.707 1.00 0.00 H new ATOM 0 HA ASN A 140 7.827 27.207 -29.032 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.970 25.486 -30.821 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.719 24.541 -30.038 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.156 26.207 -31.811 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.767 24.729 -31.061 1.00 0.00 H new ATOM 629 N ALA A 141 5.678 25.353 -27.329 1.00 0.00 N ATOM 630 CA ALA A 141 4.539 25.424 -26.408 1.00 0.00 C ATOM 631 C ALA A 141 4.831 26.286 -25.164 1.00 0.00 C ATOM 632 O ALA A 141 3.974 27.066 -24.743 1.00 0.00 O ATOM 633 CB ALA A 141 4.137 23.992 -26.028 1.00 0.00 C ATOM 0 H ALA A 141 6.065 24.414 -27.425 1.00 0.00 H new ATOM 0 HA ALA A 141 3.709 25.921 -26.911 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.290 24.022 -25.342 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.857 23.442 -26.927 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.978 23.494 -25.545 1.00 0.00 H new ATOM 639 N ARG A 142 6.050 26.204 -24.613 1.00 0.00 N ATOM 640 CA ARG A 142 6.491 27.023 -23.475 1.00 0.00 C ATOM 641 C ARG A 142 6.676 28.500 -23.853 1.00 0.00 C ATOM 642 O ARG A 142 6.278 29.371 -23.080 1.00 0.00 O ATOM 643 CB ARG A 142 7.780 26.437 -22.874 1.00 0.00 C ATOM 644 CG ARG A 142 7.497 25.139 -22.100 1.00 0.00 C ATOM 645 CD ARG A 142 8.801 24.443 -21.697 1.00 0.00 C ATOM 646 NE ARG A 142 8.529 23.176 -20.996 1.00 0.00 N ATOM 647 CZ ARG A 142 9.435 22.361 -20.466 1.00 0.00 C ATOM 648 NH1 ARG A 142 10.725 22.624 -20.511 1.00 0.00 N ATOM 649 NH2 ARG A 142 9.047 21.252 -19.875 1.00 0.00 N ATOM 0 H ARG A 142 6.766 25.560 -24.949 1.00 0.00 H new ATOM 0 HA ARG A 142 5.704 26.995 -22.722 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.497 26.239 -23.670 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.238 27.168 -22.207 1.00 0.00 H new ATOM 0 HG2 ARG A 142 6.910 25.363 -21.209 1.00 0.00 H new ATOM 0 HG3 ARG A 142 6.898 24.468 -22.715 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.403 24.249 -22.585 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.385 25.101 -21.053 1.00 0.00 H new ATOM 0 HE ARG A 142 7.552 22.898 -20.909 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.056 23.476 -20.963 1.00 0.00 H new ATOM 0 HH12 ARG A 142 11.393 21.976 -20.094 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.055 21.021 -19.825 1.00 0.00 H new ATOM 0 HH22 ARG A 142 9.738 20.623 -19.467 1.00 0.00 H new ATOM 663 N GLU A 143 7.206 28.803 -25.042 1.00 0.00 N ATOM 664 CA GLU A 143 7.306 30.177 -25.552 1.00 0.00 C ATOM 665 C GLU A 143 5.921 30.795 -25.808 1.00 0.00 C ATOM 666 O GLU A 143 5.698 31.959 -25.474 1.00 0.00 O ATOM 667 CB GLU A 143 8.157 30.232 -26.831 1.00 0.00 C ATOM 668 CG GLU A 143 9.653 30.040 -26.549 1.00 0.00 C ATOM 669 CD GLU A 143 10.484 30.229 -27.827 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.468 29.335 -28.705 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.162 31.276 -27.960 1.00 0.00 O ATOM 0 H GLU A 143 7.579 28.101 -25.681 1.00 0.00 H new ATOM 0 HA GLU A 143 7.798 30.768 -24.779 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.819 29.460 -27.522 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.004 31.192 -27.325 1.00 0.00 H new ATOM 0 HG2 GLU A 143 9.978 30.753 -25.791 1.00 0.00 H new ATOM 0 HG3 GLU A 143 9.825 29.043 -26.143 1.00 0.00 H new ATOM 678 N ASP A 144 4.962 30.022 -26.330 1.00 0.00 N ATOM 679 CA ASP A 144 3.574 30.467 -26.505 1.00 0.00 C ATOM 680 C ASP A 144 2.864 30.704 -25.159 1.00 0.00 C ATOM 681 O ASP A 144 2.173 31.711 -25.000 1.00 0.00 O ATOM 682 CB ASP A 144 2.816 29.447 -27.367 1.00 0.00 C ATOM 683 CG ASP A 144 1.379 29.902 -27.663 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.202 30.841 -28.475 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.429 29.303 -27.103 1.00 0.00 O ATOM 0 H ASP A 144 5.127 29.066 -26.644 1.00 0.00 H new ATOM 0 HA ASP A 144 3.585 31.430 -27.016 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.350 29.297 -28.305 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.794 28.485 -26.856 1.00 0.00 H new ATOM 690 N ALA A 145 3.083 29.832 -24.166 1.00 0.00 N ATOM 691 CA ALA A 145 2.551 29.991 -22.809 1.00 0.00 C ATOM 692 C ALA A 145 3.172 31.183 -22.053 1.00 0.00 C ATOM 693 O ALA A 145 2.482 31.839 -21.270 1.00 0.00 O ATOM 694 CB ALA A 145 2.750 28.673 -22.049 1.00 0.00 C ATOM 0 H ALA A 145 3.641 28.987 -24.285 1.00 0.00 H new ATOM 0 HA ALA A 145 1.488 30.222 -22.880 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.359 28.774 -21.037 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.220 27.872 -22.564 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.813 28.435 -22.006 1.00 0.00 H new