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+ -160:sc= 1.05 (180deg=0.802) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.782 21.121 -30.169 1.00 0.00 N ATOM 557 CA GLU A 136 11.008 22.145 -30.878 1.00 0.00 C ATOM 558 C GLU A 136 9.554 22.227 -30.393 1.00 0.00 C ATOM 559 O GLU A 136 9.007 23.327 -30.303 1.00 0.00 O ATOM 560 CB GLU A 136 11.044 21.893 -32.395 1.00 0.00 C ATOM 561 CG GLU A 136 12.417 22.198 -33.009 1.00 0.00 C ATOM 562 CD GLU A 136 12.401 21.969 -34.528 1.00 0.00 C ATOM 563 OE1 GLU A 136 12.679 20.834 -34.981 1.00 0.00 O ATOM 564 OE2 GLU A 136 12.114 22.929 -35.284 1.00 0.00 O ATOM 0 HA GLU A 136 11.477 23.104 -30.657 1.00 0.00 H new ATOM 0 HB2 GLU A 136 10.784 20.853 -32.594 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.287 22.509 -32.881 1.00 0.00 H new ATOM 0 HG2 GLU A 136 12.694 23.230 -32.796 1.00 0.00 H new ATOM 0 HG3 GLU A 136 13.175 21.563 -32.549 1.00 0.00 H new ATOM 571 N ASP A 137 8.927 21.101 -30.036 1.00 0.00 N ATOM 572 CA ASP A 137 7.562 21.090 -29.497 1.00 0.00 C ATOM 573 C ASP A 137 7.500 21.637 -28.060 1.00 0.00 C ATOM 574 O ASP A 137 6.606 22.426 -27.741 1.00 0.00 O ATOM 575 CB ASP A 137 6.991 19.666 -29.575 1.00 0.00 C ATOM 576 CG ASP A 137 5.537 19.602 -29.084 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.636 20.087 -29.810 1.00 0.00 O ATOM 578 OD2 ASP A 137 5.296 19.046 -27.985 1.00 0.00 O ATOM 0 H ASP A 137 9.349 20.175 -30.112 1.00 0.00 H new ATOM 0 HA ASP A 137 6.950 21.756 -30.106 1.00 0.00 H new ATOM 0 HB2 ASP A 137 7.042 19.311 -30.604 1.00 0.00 H new ATOM 0 HB3 ASP A 137 7.606 18.995 -28.975 1.00 0.00 H new ATOM 583 N ALA A 138 8.477 21.282 -27.214 1.00 0.00 N ATOM 584 CA ALA A 138 8.602 21.815 -25.857 1.00 0.00 C ATOM 585 C ALA A 138 8.912 23.321 -25.865 1.00 0.00 C ATOM 586 O ALA A 138 8.301 24.076 -25.105 1.00 0.00 O ATOM 587 CB ALA A 138 9.678 21.018 -25.108 1.00 0.00 C ATOM 0 H ALA A 138 9.206 20.612 -27.457 1.00 0.00 H new ATOM 0 HA ALA A 138 7.649 21.703 -25.339 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.780 21.407 -24.095 1.00 0.00 H new ATOM 0 HB2 ALA A 138 9.390 19.968 -25.066 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.630 21.112 -25.630 1.00 0.00 H new ATOM 593 N LYS A 139 9.794 23.777 -26.764 1.00 0.00 N ATOM 594 CA LYS A 139 10.065 25.200 -26.989 1.00 0.00 C ATOM 595 C LYS A 139 8.793 25.945 -27.418 1.00 0.00 C ATOM 596 O LYS A 139 8.419 26.924 -26.772 1.00 0.00 O ATOM 597 CB LYS A 139 11.202 25.352 -28.018 1.00 0.00 C ATOM 598 CG LYS A 139 11.556 26.829 -28.268 1.00 0.00 C ATOM 599 CD LYS A 139 12.699 26.965 -29.283 1.00 0.00 C ATOM 600 CE LYS A 139 13.130 28.426 -29.488 1.00 0.00 C ATOM 601 NZ LYS A 139 12.089 29.251 -30.158 1.00 0.00 N ATOM 0 H LYS A 139 10.345 23.160 -27.361 1.00 0.00 H new ATOM 0 HA LYS A 139 10.390 25.656 -26.054 1.00 0.00 H new ATOM 0 HB2 LYS A 139 12.086 24.822 -27.663 1.00 0.00 H new ATOM 0 HB3 LYS A 139 10.906 24.885 -28.958 1.00 0.00 H new ATOM 0 HG2 LYS A 139 10.677 27.359 -28.634 1.00 0.00 H new ATOM 0 HG3 LYS A 139 11.844 27.300 -27.328 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.554 26.381 -28.943 1.00 0.00 H new ATOM 0 HD3 LYS A 139 12.385 26.544 -30.238 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.369 28.868 -28.521 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.043 28.450 -30.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 12.530 30.098 -30.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 11.636 28.694 -30.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 11.372 29.538 -29.461 1.00 0.00 H new ATOM 615 N ASN A 140 8.100 25.468 -28.457 1.00 0.00 N ATOM 616 CA ASN A 140 6.886 26.098 -28.982 1.00 0.00 C ATOM 617 C ASN A 140 5.793 26.243 -27.906 1.00 0.00 C ATOM 618 O ASN A 140 5.258 27.336 -27.720 1.00 0.00 O ATOM 619 CB ASN A 140 6.386 25.290 -30.190 1.00 0.00 C ATOM 620 CG ASN A 140 5.118 25.885 -30.798 1.00 0.00 C ATOM 621 OD1 ASN A 140 5.078 27.046 -31.192 1.00 0.00 O ATOM 622 ND2 ASN A 140 4.046 25.116 -30.883 1.00 0.00 N ATOM 0 H ASN A 140 8.370 24.624 -28.962 1.00 0.00 H new ATOM 0 HA ASN A 140 7.129 27.112 -29.301 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.168 25.253 -30.949 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.192 24.263 -29.882 1.00 0.00 H new ATOM 0 HD21 ASN A 140 3.182 25.488 -31.277 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.083 24.151 -30.554 1.00 0.00 H new ATOM 629 N ALA A 141 5.510 25.172 -27.153 1.00 0.00 N ATOM 630 CA ALA A 141 4.515 25.178 -26.080 1.00 0.00 C ATOM 631 C ALA A 141 4.894 26.139 -24.937 1.00 0.00 C ATOM 632 O ALA A 141 4.090 27.001 -24.570 1.00 0.00 O ATOM 633 CB ALA A 141 4.331 23.737 -25.584 1.00 0.00 C ATOM 0 H ALA A 141 5.971 24.270 -27.275 1.00 0.00 H new ATOM 0 HA ALA A 141 3.568 25.553 -26.470 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.592 23.720 -24.783 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.989 23.110 -26.407 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.281 23.357 -25.209 1.00 0.00 H new ATOM 639 N ARG A 142 6.123 26.036 -24.413 1.00 0.00 N ATOM 640 CA ARG A 142 6.607 26.864 -23.299 1.00 0.00 C ATOM 641 C ARG A 142 6.690 28.353 -23.668 1.00 0.00 C ATOM 642 O ARG A 142 6.316 29.205 -22.861 1.00 0.00 O ATOM 643 CB ARG A 142 7.968 26.324 -22.823 1.00 0.00 C ATOM 644 CG ARG A 142 8.490 27.046 -21.572 1.00 0.00 C ATOM 645 CD ARG A 142 9.801 26.421 -21.085 1.00 0.00 C ATOM 646 NE ARG A 142 10.330 27.142 -19.915 1.00 0.00 N ATOM 647 CZ ARG A 142 11.459 26.873 -19.269 1.00 0.00 C ATOM 648 NH1 ARG A 142 12.247 25.879 -19.623 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.815 27.613 -18.241 1.00 0.00 N ATOM 0 H ARG A 142 6.816 25.369 -24.753 1.00 0.00 H new ATOM 0 HA ARG A 142 5.887 26.799 -22.484 1.00 0.00 H new ATOM 0 HB2 ARG A 142 7.877 25.259 -22.611 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.696 26.428 -23.627 1.00 0.00 H new ATOM 0 HG2 ARG A 142 8.647 28.101 -21.796 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.743 26.996 -20.780 1.00 0.00 H new ATOM 0 HD2 ARG A 142 9.635 25.375 -20.827 1.00 0.00 H new ATOM 0 HD3 ARG A 142 10.536 26.438 -21.889 1.00 0.00 H new ATOM 0 HE ARG A 142 9.775 27.924 -19.567 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.997 25.288 -20.416 1.00 0.00 H new ATOM 0 HH12 ARG A 142 13.107 25.701 -19.105 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.225 28.390 -17.943 1.00 0.00 H new ATOM 0 HH22 ARG A 142 12.681 27.410 -17.742 1.00 0.00 H new ATOM 663 N GLU A 143 7.145 28.669 -24.882 1.00 0.00 N ATOM 664 CA GLU A 143 7.285 30.042 -25.372 1.00 0.00 C ATOM 665 C GLU A 143 5.915 30.685 -25.631 1.00 0.00 C ATOM 666 O GLU A 143 5.660 31.785 -25.142 1.00 0.00 O ATOM 667 CB GLU A 143 8.180 30.037 -26.620 1.00 0.00 C ATOM 668 CG GLU A 143 8.520 31.438 -27.144 1.00 0.00 C ATOM 669 CD GLU A 143 9.631 31.419 -28.209 1.00 0.00 C ATOM 670 OE1 GLU A 143 9.852 30.377 -28.872 1.00 0.00 O ATOM 671 OE2 GLU A 143 10.305 32.462 -28.388 1.00 0.00 O ATOM 0 H GLU A 143 7.431 27.966 -25.564 1.00 0.00 H new ATOM 0 HA GLU A 143 7.763 30.657 -24.610 1.00 0.00 H new ATOM 0 HB2 GLU A 143 9.106 29.511 -26.389 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.682 29.475 -27.410 1.00 0.00 H new ATOM 0 HG2 GLU A 143 7.624 31.891 -27.568 1.00 0.00 H new ATOM 0 HG3 GLU A 143 8.832 32.068 -26.311 1.00 0.00 H new ATOM 678 N ASP A 144 4.995 29.995 -26.314 1.00 0.00 N ATOM 679 CA ASP A 144 3.640 30.506 -26.569 1.00 0.00 C ATOM 680 C ASP A 144 2.848 30.714 -25.267 1.00 0.00 C ATOM 681 O ASP A 144 2.205 31.752 -25.099 1.00 0.00 O ATOM 682 CB ASP A 144 2.903 29.556 -27.522 1.00 0.00 C ATOM 683 CG ASP A 144 1.513 30.088 -27.904 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.439 31.044 -28.712 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.500 29.534 -27.412 1.00 0.00 O ATOM 0 H ASP A 144 5.166 29.069 -26.705 1.00 0.00 H new ATOM 0 HA ASP A 144 3.727 31.486 -27.039 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.498 29.415 -28.424 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.800 28.578 -27.051 1.00 0.00 H new ATOM 690 N ALA A 145 2.953 29.783 -24.311 1.00 0.00 N ATOM 691 CA ALA A 145 2.316 29.896 -22.996 1.00 0.00 C ATOM 692 C ALA A 145 2.939 30.983 -22.095 1.00 0.00 C ATOM 693 O ALA A 145 2.289 31.424 -21.145 1.00 0.00 O ATOM 694 CB ALA A 145 2.352 28.521 -22.319 1.00 0.00 C ATOM 0 H ALA A 145 3.488 28.923 -24.431 1.00 0.00 H new ATOM 0 HA ALA A 145 1.286 30.218 -23.149 1.00 0.00 H new ATOM 0 HB1 ALA A 145 1.882 28.586 -21.338 1.00 0.00 H new ATOM 0 HB2 ALA A 145 1.813 27.799 -22.933 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.387 28.199 -22.204 1.00 0.00 H new