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 11.672 21.625 -30.959 1.00 0.00 N ATOM 557 CA GLU A 136 11.237 22.996 -31.253 1.00 0.00 C ATOM 558 C GLU A 136 9.724 23.201 -31.063 1.00 0.00 C ATOM 559 O GLU A 136 9.289 24.329 -30.837 1.00 0.00 O ATOM 560 CB GLU A 136 11.698 23.429 -32.656 1.00 0.00 C ATOM 561 CG GLU A 136 11.148 22.579 -33.813 1.00 0.00 C ATOM 562 CD GLU A 136 11.497 23.188 -35.183 1.00 0.00 C ATOM 563 OE1 GLU A 136 12.668 23.579 -35.411 1.00 0.00 O ATOM 564 OE2 GLU A 136 10.592 23.297 -36.045 1.00 0.00 O ATOM 0 HA GLU A 136 11.720 23.643 -30.521 1.00 0.00 H new ATOM 0 HB2 GLU A 136 11.403 24.466 -32.815 1.00 0.00 H new ATOM 0 HB3 GLU A 136 12.787 23.399 -32.689 1.00 0.00 H new ATOM 0 HG2 GLU A 136 11.555 21.570 -33.749 1.00 0.00 H new ATOM 0 HG3 GLU A 136 10.066 22.492 -33.718 1.00 0.00 H new ATOM 571 N ASP A 137 8.920 22.133 -31.089 1.00 0.00 N ATOM 572 CA ASP A 137 7.481 22.191 -30.801 1.00 0.00 C ATOM 573 C ASP A 137 7.219 22.215 -29.286 1.00 0.00 C ATOM 574 O ASP A 137 6.370 22.975 -28.814 1.00 0.00 O ATOM 575 CB ASP A 137 6.774 21.010 -31.481 1.00 0.00 C ATOM 576 CG ASP A 137 5.251 21.063 -31.283 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.597 21.943 -31.893 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.711 20.213 -30.535 1.00 0.00 O ATOM 0 H ASP A 137 9.252 21.195 -31.313 1.00 0.00 H new ATOM 0 HA ASP A 137 7.073 23.118 -31.205 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.002 21.015 -32.547 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.160 20.074 -31.077 1.00 0.00 H new ATOM 583 N ALA A 138 8.002 21.451 -28.515 1.00 0.00 N ATOM 584 CA ALA A 138 8.020 21.529 -27.054 1.00 0.00 C ATOM 585 C ALA A 138 8.505 22.910 -26.571 1.00 0.00 C ATOM 586 O ALA A 138 7.899 23.507 -25.678 1.00 0.00 O ATOM 587 CB ALA A 138 8.903 20.391 -26.521 1.00 0.00 C ATOM 0 H ALA A 138 8.646 20.756 -28.893 1.00 0.00 H new ATOM 0 HA ALA A 138 7.009 21.412 -26.664 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.930 20.431 -25.432 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.492 19.433 -26.839 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.914 20.501 -26.913 1.00 0.00 H new ATOM 593 N LYS A 139 9.545 23.462 -27.209 1.00 0.00 N ATOM 594 CA LYS A 139 10.023 24.827 -26.956 1.00 0.00 C ATOM 595 C LYS A 139 8.954 25.880 -27.297 1.00 0.00 C ATOM 596 O LYS A 139 8.694 26.768 -26.483 1.00 0.00 O ATOM 597 CB LYS A 139 11.329 25.039 -27.739 1.00 0.00 C ATOM 598 CG LYS A 139 12.018 26.374 -27.412 1.00 0.00 C ATOM 599 CD LYS A 139 13.279 26.605 -28.264 1.00 0.00 C ATOM 600 CE LYS A 139 14.363 25.523 -28.119 1.00 0.00 C ATOM 601 NZ LYS A 139 14.950 25.487 -26.753 1.00 0.00 N ATOM 0 H LYS A 139 10.083 22.969 -27.922 1.00 0.00 H new ATOM 0 HA LYS A 139 10.224 24.954 -25.892 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.014 24.220 -27.520 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.116 24.999 -28.807 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.317 27.192 -27.576 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.287 26.392 -26.356 1.00 0.00 H new ATOM 0 HD2 LYS A 139 12.986 26.667 -29.312 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.710 27.569 -27.996 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.933 24.549 -28.353 1.00 0.00 H new ATOM 0 HE3 LYS A 139 15.154 25.705 -28.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.675 24.742 -26.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.384 26.407 -26.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.202 25.286 -26.059 1.00 0.00 H new ATOM 615 N ASN A 140 8.278 25.757 -28.446 1.00 0.00 N ATOM 616 CA ASN A 140 7.188 26.654 -28.846 1.00 0.00 C ATOM 617 C ASN A 140 6.019 26.642 -27.841 1.00 0.00 C ATOM 618 O ASN A 140 5.531 27.707 -27.463 1.00 0.00 O ATOM 619 CB ASN A 140 6.715 26.279 -30.259 1.00 0.00 C ATOM 620 CG ASN A 140 5.568 27.163 -30.741 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.692 28.379 -30.841 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.419 26.585 -31.045 1.00 0.00 N ATOM 0 H ASN A 140 8.474 25.026 -29.130 1.00 0.00 H new ATOM 0 HA ASN A 140 7.570 27.675 -28.852 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.551 26.362 -30.953 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.396 25.237 -30.268 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.632 27.151 -31.364 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.319 25.573 -30.961 1.00 0.00 H new ATOM 629 N ALA A 141 5.615 25.466 -27.343 1.00 0.00 N ATOM 630 CA ALA A 141 4.559 25.337 -26.334 1.00 0.00 C ATOM 631 C ALA A 141 4.951 25.962 -24.981 1.00 0.00 C ATOM 632 O ALA A 141 4.162 26.711 -24.397 1.00 0.00 O ATOM 633 CB ALA A 141 4.205 23.849 -26.198 1.00 0.00 C ATOM 0 H ALA A 141 6.015 24.573 -27.631 1.00 0.00 H new ATOM 0 HA ALA A 141 3.683 25.897 -26.662 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.420 23.729 -25.451 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.854 23.469 -27.158 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.089 23.292 -25.888 1.00 0.00 H new ATOM 639 N ARG A 142 6.180 25.716 -24.509 1.00 0.00 N ATOM 640 CA ARG A 142 6.698 26.286 -23.254 1.00 0.00 C ATOM 641 C ARG A 142 6.920 27.807 -23.338 1.00 0.00 C ATOM 642 O ARG A 142 6.693 28.514 -22.353 1.00 0.00 O ATOM 643 CB ARG A 142 7.992 25.560 -22.849 1.00 0.00 C ATOM 644 CG ARG A 142 7.704 24.126 -22.374 1.00 0.00 C ATOM 645 CD ARG A 142 9.005 23.363 -22.099 1.00 0.00 C ATOM 646 NE ARG A 142 8.737 21.978 -21.666 1.00 0.00 N ATOM 647 CZ ARG A 142 8.441 21.567 -20.437 1.00 0.00 C ATOM 648 NH1 ARG A 142 8.350 22.397 -19.417 1.00 0.00 N ATOM 649 NH2 ARG A 142 8.228 20.288 -20.213 1.00 0.00 N ATOM 0 H ARG A 142 6.848 25.113 -24.988 1.00 0.00 H new ATOM 0 HA ARG A 142 5.941 26.132 -22.485 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.677 25.534 -23.696 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.489 26.116 -22.054 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.097 24.155 -21.469 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.123 23.599 -23.131 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.619 23.352 -23.000 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.577 23.882 -21.330 1.00 0.00 H new ATOM 0 HE ARG A 142 8.784 21.259 -22.387 1.00 0.00 H new ATOM 0 HH11 ARG A 142 8.509 23.395 -19.556 1.00 0.00 H new ATOM 0 HH12 ARG A 142 8.120 22.041 -18.489 1.00 0.00 H new ATOM 0 HH21 ARG A 142 8.290 19.619 -20.980 1.00 0.00 H new ATOM 0 HH22 ARG A 142 8.000 19.966 -19.272 1.00 0.00 H new ATOM 663 N GLU A 143 7.302 28.324 -24.508 1.00 0.00 N ATOM 664 CA GLU A 143 7.428 29.762 -24.768 1.00 0.00 C ATOM 665 C GLU A 143 6.051 30.441 -24.843 1.00 0.00 C ATOM 666 O GLU A 143 5.857 31.488 -24.229 1.00 0.00 O ATOM 667 CB GLU A 143 8.247 29.985 -26.050 1.00 0.00 C ATOM 668 CG GLU A 143 8.536 31.467 -26.315 1.00 0.00 C ATOM 669 CD GLU A 143 9.492 31.636 -27.504 1.00 0.00 C ATOM 670 OE1 GLU A 143 9.019 31.700 -28.663 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.724 31.716 -27.285 1.00 0.00 O ATOM 0 H GLU A 143 7.537 27.747 -25.315 1.00 0.00 H new ATOM 0 HA GLU A 143 7.958 30.226 -23.936 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.190 29.443 -25.973 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.707 29.567 -26.899 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.603 31.993 -26.516 1.00 0.00 H new ATOM 0 HG3 GLU A 143 8.972 31.921 -25.425 1.00 0.00 H new ATOM 678 N ASP A 144 5.068 29.836 -25.518 1.00 0.00 N ATOM 679 CA ASP A 144 3.693 30.348 -25.596 1.00 0.00 C ATOM 680 C ASP A 144 2.998 30.374 -24.224 1.00 0.00 C ATOM 681 O ASP A 144 2.299 31.338 -23.913 1.00 0.00 O ATOM 682 CB ASP A 144 2.891 29.508 -26.602 1.00 0.00 C ATOM 683 CG ASP A 144 1.440 29.994 -26.733 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.235 31.136 -27.208 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.512 29.232 -26.373 1.00 0.00 O ATOM 0 H ASP A 144 5.205 28.966 -26.032 1.00 0.00 H new ATOM 0 HA ASP A 144 3.738 31.382 -25.938 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.376 29.550 -27.577 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.896 28.464 -26.288 1.00 0.00 H new ATOM 690 N ALA A 145 3.240 29.368 -23.374 1.00 0.00 N ATOM 691 CA ALA A 145 2.726 29.322 -22.002 1.00 0.00 C ATOM 692 C ALA A 145 3.250 30.469 -21.109 1.00 0.00 C ATOM 693 O ALA A 145 2.552 30.892 -20.184 1.00 0.00 O ATOM 694 CB ALA A 145 3.060 27.946 -21.409 1.00 0.00 C ATOM 0 H ALA A 145 3.804 28.556 -23.623 1.00 0.00 H new ATOM 0 HA ALA A 145 1.646 29.468 -22.036 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.686 27.890 -20.387 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.591 27.167 -22.010 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.141 27.803 -21.408 1.00 0.00 H new