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+ 161:sc= 1.29 (180deg=1.04) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.169 19.889 -28.699 1.00 0.00 N ATOM 557 CA GLU A 136 11.216 21.147 -29.456 1.00 0.00 C ATOM 558 C GLU A 136 9.807 21.729 -29.663 1.00 0.00 C ATOM 559 O GLU A 136 9.630 22.949 -29.648 1.00 0.00 O ATOM 560 CB GLU A 136 11.946 20.919 -30.791 1.00 0.00 C ATOM 561 CG GLU A 136 12.271 22.232 -31.514 1.00 0.00 C ATOM 562 CD GLU A 136 13.097 21.972 -32.782 1.00 0.00 C ATOM 563 OE1 GLU A 136 12.502 21.765 -33.867 1.00 0.00 O ATOM 564 OE2 GLU A 136 14.350 21.984 -32.706 1.00 0.00 O ATOM 0 HA GLU A 136 11.775 21.886 -28.881 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.870 20.371 -30.607 1.00 0.00 H new ATOM 0 HB3 GLU A 136 11.328 20.295 -31.437 1.00 0.00 H new ATOM 0 HG2 GLU A 136 11.346 22.745 -31.777 1.00 0.00 H new ATOM 0 HG3 GLU A 136 12.823 22.893 -30.845 1.00 0.00 H new ATOM 571 N ASP A 137 8.785 20.876 -29.770 1.00 0.00 N ATOM 572 CA ASP A 137 7.384 21.305 -29.765 1.00 0.00 C ATOM 573 C ASP A 137 6.932 21.751 -28.362 1.00 0.00 C ATOM 574 O ASP A 137 6.203 22.736 -28.235 1.00 0.00 O ATOM 575 CB ASP A 137 6.499 20.177 -30.313 1.00 0.00 C ATOM 576 CG ASP A 137 5.029 20.607 -30.430 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.718 21.448 -31.308 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.186 20.085 -29.662 1.00 0.00 O ATOM 0 H ASP A 137 8.906 19.867 -29.863 1.00 0.00 H new ATOM 0 HA ASP A 137 7.283 22.175 -30.414 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.867 19.871 -31.292 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.572 19.308 -29.659 1.00 0.00 H new ATOM 583 N ALA A 138 7.425 21.090 -27.306 1.00 0.00 N ATOM 584 CA ALA A 138 7.244 21.526 -25.919 1.00 0.00 C ATOM 585 C ALA A 138 7.939 22.872 -25.640 1.00 0.00 C ATOM 586 O ALA A 138 7.354 23.742 -24.996 1.00 0.00 O ATOM 587 CB ALA A 138 7.753 20.421 -24.985 1.00 0.00 C ATOM 0 H ALA A 138 7.966 20.230 -27.394 1.00 0.00 H new ATOM 0 HA ALA A 138 6.183 21.695 -25.736 1.00 0.00 H new ATOM 0 HB1 ALA A 138 7.624 20.733 -23.949 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.188 19.506 -25.162 1.00 0.00 H new ATOM 0 HB3 ALA A 138 8.810 20.238 -25.180 1.00 0.00 H new ATOM 593 N LYS A 139 9.148 23.088 -26.171 1.00 0.00 N ATOM 594 CA LYS A 139 9.851 24.379 -26.117 1.00 0.00 C ATOM 595 C LYS A 139 9.048 25.491 -26.817 1.00 0.00 C ATOM 596 O LYS A 139 8.822 26.554 -26.231 1.00 0.00 O ATOM 597 CB LYS A 139 11.255 24.175 -26.716 1.00 0.00 C ATOM 598 CG LYS A 139 12.078 25.463 -26.878 1.00 0.00 C ATOM 599 CD LYS A 139 13.496 25.120 -27.363 1.00 0.00 C ATOM 600 CE LYS A 139 14.301 26.344 -27.825 1.00 0.00 C ATOM 601 NZ LYS A 139 14.480 27.354 -26.753 1.00 0.00 N ATOM 0 H LYS A 139 9.674 22.362 -26.657 1.00 0.00 H new ATOM 0 HA LYS A 139 9.954 24.716 -25.086 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.809 23.484 -26.081 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.153 23.700 -27.692 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.591 26.129 -27.591 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.128 25.995 -25.928 1.00 0.00 H new ATOM 0 HD2 LYS A 139 14.036 24.623 -26.557 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.427 24.409 -28.186 1.00 0.00 H new ATOM 0 HE2 LYS A 139 15.280 26.017 -28.177 1.00 0.00 H new ATOM 0 HE3 LYS A 139 13.795 26.807 -28.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.272 27.982 -26.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 13.610 27.915 -26.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.683 26.873 -25.854 1.00 0.00 H new ATOM 615 N ASN A 140 8.542 25.228 -28.026 1.00 0.00 N ATOM 616 CA ASN A 140 7.690 26.160 -28.771 1.00 0.00 C ATOM 617 C ASN A 140 6.395 26.511 -28.005 1.00 0.00 C ATOM 618 O ASN A 140 6.054 27.689 -27.878 1.00 0.00 O ATOM 619 CB ASN A 140 7.388 25.559 -30.153 1.00 0.00 C ATOM 620 CG ASN A 140 6.520 26.477 -31.008 1.00 0.00 C ATOM 621 OD1 ASN A 140 6.851 27.632 -31.252 1.00 0.00 O ATOM 622 ND2 ASN A 140 5.383 25.997 -31.481 1.00 0.00 N ATOM 0 H ASN A 140 8.714 24.352 -28.520 1.00 0.00 H new ATOM 0 HA ASN A 140 8.224 27.102 -28.894 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.325 25.361 -30.673 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.885 24.600 -30.027 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.778 26.588 -32.051 1.00 0.00 H new ATOM 0 HD22 ASN A 140 5.111 25.036 -31.276 1.00 0.00 H new ATOM 629 N ALA A 141 5.712 25.515 -27.426 1.00 0.00 N ATOM 630 CA ALA A 141 4.492 25.710 -26.637 1.00 0.00 C ATOM 631 C ALA A 141 4.737 26.499 -25.337 1.00 0.00 C ATOM 632 O ALA A 141 3.938 27.371 -24.989 1.00 0.00 O ATOM 633 CB ALA A 141 3.877 24.333 -26.356 1.00 0.00 C ATOM 0 H ALA A 141 5.997 24.538 -27.494 1.00 0.00 H new ATOM 0 HA ALA A 141 3.797 26.321 -27.213 1.00 0.00 H new ATOM 0 HB1 ALA A 141 2.967 24.454 -25.769 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.638 23.842 -27.299 1.00 0.00 H new ATOM 0 HB3 ALA A 141 4.589 23.723 -25.800 1.00 0.00 H new ATOM 639 N ARG A 142 5.859 26.252 -24.648 1.00 0.00 N ATOM 640 CA ARG A 142 6.248 26.977 -23.430 1.00 0.00 C ATOM 641 C ARG A 142 6.629 28.436 -23.716 1.00 0.00 C ATOM 642 O ARG A 142 6.260 29.319 -22.941 1.00 0.00 O ATOM 643 CB ARG A 142 7.391 26.240 -22.715 1.00 0.00 C ATOM 644 CG ARG A 142 6.884 24.973 -22.003 1.00 0.00 C ATOM 645 CD ARG A 142 8.032 24.106 -21.468 1.00 0.00 C ATOM 646 NE ARG A 142 8.831 24.797 -20.437 1.00 0.00 N ATOM 647 CZ ARG A 142 8.525 24.940 -19.152 1.00 0.00 C ATOM 648 NH1 ARG A 142 7.411 24.462 -18.635 1.00 0.00 N ATOM 649 NH2 ARG A 142 9.352 25.580 -18.354 1.00 0.00 N ATOM 0 H ARG A 142 6.530 25.535 -24.923 1.00 0.00 H new ATOM 0 HA ARG A 142 5.379 27.004 -22.773 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.160 25.969 -23.438 1.00 0.00 H new ATOM 0 HB3 ARG A 142 7.857 26.906 -21.988 1.00 0.00 H new ATOM 0 HG2 ARG A 142 6.233 25.259 -21.177 1.00 0.00 H new ATOM 0 HG3 ARG A 142 6.281 24.386 -22.696 1.00 0.00 H new ATOM 0 HD2 ARG A 142 7.623 23.186 -21.050 1.00 0.00 H new ATOM 0 HD3 ARG A 142 8.682 23.819 -22.295 1.00 0.00 H new ATOM 0 HE ARG A 142 9.712 25.209 -20.744 1.00 0.00 H new ATOM 0 HH11 ARG A 142 6.748 23.962 -19.227 1.00 0.00 H new ATOM 0 HH12 ARG A 142 7.212 24.592 -17.643 1.00 0.00 H new ATOM 0 HH21 ARG A 142 10.222 25.963 -18.723 1.00 0.00 H new ATOM 0 HH22 ARG A 142 9.123 25.693 -17.367 1.00 0.00 H new ATOM 663 N GLU A 143 7.304 28.718 -24.833 1.00 0.00 N ATOM 664 CA GLU A 143 7.620 30.093 -25.249 1.00 0.00 C ATOM 665 C GLU A 143 6.373 30.858 -25.726 1.00 0.00 C ATOM 666 O GLU A 143 6.227 32.044 -25.424 1.00 0.00 O ATOM 667 CB GLU A 143 8.717 30.088 -26.325 1.00 0.00 C ATOM 668 CG GLU A 143 10.085 29.755 -25.710 1.00 0.00 C ATOM 669 CD GLU A 143 11.219 29.684 -26.744 1.00 0.00 C ATOM 670 OE1 GLU A 143 11.197 30.421 -27.757 1.00 0.00 O ATOM 671 OE2 GLU A 143 12.173 28.902 -26.519 1.00 0.00 O ATOM 0 H GLU A 143 7.648 28.004 -25.475 1.00 0.00 H new ATOM 0 HA GLU A 143 7.995 30.624 -24.374 1.00 0.00 H new ATOM 0 HB2 GLU A 143 8.473 29.357 -27.096 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.760 31.063 -26.811 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.332 30.509 -24.962 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.018 28.800 -25.189 1.00 0.00 H new ATOM 678 N ASP A 144 5.426 30.188 -26.393 1.00 0.00 N ATOM 679 CA ASP A 144 4.123 30.768 -26.746 1.00 0.00 C ATOM 680 C ASP A 144 3.274 31.083 -25.500 1.00 0.00 C ATOM 681 O ASP A 144 2.656 32.145 -25.431 1.00 0.00 O ATOM 682 CB ASP A 144 3.386 29.819 -27.702 1.00 0.00 C ATOM 683 CG ASP A 144 2.046 30.405 -28.175 1.00 0.00 C ATOM 684 OD1 ASP A 144 2.062 31.332 -29.020 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.982 29.918 -27.721 1.00 0.00 O ATOM 0 H ASP A 144 5.542 29.224 -26.705 1.00 0.00 H new ATOM 0 HA ASP A 144 4.293 31.720 -27.249 1.00 0.00 H new ATOM 0 HB2 ASP A 144 4.017 29.613 -28.567 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.209 28.866 -27.202 1.00 0.00 H new ATOM 690 N ALA A 145 3.300 30.211 -24.484 1.00 0.00 N ATOM 691 CA ALA A 145 2.654 30.444 -23.190 1.00 0.00 C ATOM 692 C ALA A 145 3.324 31.573 -22.382 1.00 0.00 C ATOM 693 O ALA A 145 2.630 32.345 -21.719 1.00 0.00 O ATOM 694 CB ALA A 145 2.630 29.123 -22.410 1.00 0.00 C ATOM 0 H ALA A 145 3.778 29.312 -24.541 1.00 0.00 H new ATOM 0 HA ALA A 145 1.634 30.785 -23.367 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.152 29.280 -21.443 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.071 28.377 -22.975 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.651 28.772 -22.257 1.00 0.00 H new