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=-0.018) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.353 21.628 -31.401 1.00 0.00 N ATOM 557 CA GLU A 136 10.871 22.979 -31.717 1.00 0.00 C ATOM 558 C GLU A 136 9.394 23.181 -31.337 1.00 0.00 C ATOM 559 O GLU A 136 8.980 24.307 -31.066 1.00 0.00 O ATOM 560 CB GLU A 136 11.077 23.275 -33.213 1.00 0.00 C ATOM 561 CG GLU A 136 12.551 23.321 -33.641 1.00 0.00 C ATOM 562 CD GLU A 136 13.316 24.482 -32.989 1.00 0.00 C ATOM 563 OE1 GLU A 136 13.101 25.651 -33.389 1.00 0.00 O ATOM 564 OE2 GLU A 136 14.150 24.232 -32.088 1.00 0.00 O ATOM 0 HA GLU A 136 11.455 23.678 -31.119 1.00 0.00 H new ATOM 0 HB2 GLU A 136 10.563 22.513 -33.798 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.609 24.230 -33.452 1.00 0.00 H new ATOM 0 HG2 GLU A 136 13.032 22.379 -33.377 1.00 0.00 H new ATOM 0 HG3 GLU A 136 12.608 23.416 -34.725 1.00 0.00 H new ATOM 571 N ASP A 137 8.599 22.108 -31.264 1.00 0.00 N ATOM 572 CA ASP A 137 7.200 22.160 -30.823 1.00 0.00 C ATOM 573 C ASP A 137 7.090 22.216 -29.289 1.00 0.00 C ATOM 574 O ASP A 137 6.278 22.974 -28.755 1.00 0.00 O ATOM 575 CB ASP A 137 6.436 20.959 -31.400 1.00 0.00 C ATOM 576 CG ASP A 137 4.939 21.009 -31.055 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.213 21.834 -31.661 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.491 20.208 -30.202 1.00 0.00 O ATOM 0 H ASP A 137 8.912 21.169 -31.512 1.00 0.00 H new ATOM 0 HA ASP A 137 6.748 23.078 -31.200 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.558 20.938 -32.483 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.867 20.035 -31.013 1.00 0.00 H new ATOM 583 N ALA A 138 7.958 21.486 -28.578 1.00 0.00 N ATOM 584 CA ALA A 138 8.117 21.598 -27.127 1.00 0.00 C ATOM 585 C ALA A 138 8.626 22.991 -26.715 1.00 0.00 C ATOM 586 O ALA A 138 8.110 23.583 -25.762 1.00 0.00 O ATOM 587 CB ALA A 138 9.060 20.480 -26.658 1.00 0.00 C ATOM 0 H ALA A 138 8.576 20.793 -29.001 1.00 0.00 H new ATOM 0 HA ALA A 138 7.148 21.481 -26.642 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.193 20.545 -25.578 1.00 0.00 H new ATOM 0 HB2 ALA A 138 8.631 19.511 -26.913 1.00 0.00 H new ATOM 0 HB3 ALA A 138 10.027 20.589 -27.149 1.00 0.00 H new ATOM 593 N LYS A 139 9.581 23.553 -27.469 1.00 0.00 N ATOM 594 CA LYS A 139 10.061 24.931 -27.308 1.00 0.00 C ATOM 595 C LYS A 139 8.934 25.955 -27.535 1.00 0.00 C ATOM 596 O LYS A 139 8.716 26.831 -26.692 1.00 0.00 O ATOM 597 CB LYS A 139 11.249 25.148 -28.261 1.00 0.00 C ATOM 598 CG LYS A 139 11.938 26.508 -28.064 1.00 0.00 C ATOM 599 CD LYS A 139 13.031 26.768 -29.117 1.00 0.00 C ATOM 600 CE LYS A 139 14.149 25.716 -29.157 1.00 0.00 C ATOM 601 NZ LYS A 139 14.970 25.704 -27.919 1.00 0.00 N ATOM 0 H LYS A 139 10.050 23.051 -28.223 1.00 0.00 H new ATOM 0 HA LYS A 139 10.396 25.086 -26.283 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.979 24.352 -28.110 1.00 0.00 H new ATOM 0 HB3 LYS A 139 10.900 25.070 -29.291 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.192 27.301 -28.114 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.379 26.548 -27.068 1.00 0.00 H new ATOM 0 HD2 LYS A 139 12.564 26.819 -30.100 1.00 0.00 H new ATOM 0 HD3 LYS A 139 13.476 27.744 -28.925 1.00 0.00 H new ATOM 0 HE2 LYS A 139 13.709 24.730 -29.306 1.00 0.00 H new ATOM 0 HE3 LYS A 139 14.794 25.910 -30.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 15.709 24.976 -27.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 15.414 26.635 -27.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 14.363 25.492 -27.102 1.00 0.00 H new ATOM 615 N ASN A 140 8.173 25.817 -28.626 1.00 0.00 N ATOM 616 CA ASN A 140 7.029 26.683 -28.922 1.00 0.00 C ATOM 617 C ASN A 140 5.974 26.649 -27.801 1.00 0.00 C ATOM 618 O ASN A 140 5.545 27.707 -27.345 1.00 0.00 O ATOM 619 CB ASN A 140 6.429 26.291 -30.282 1.00 0.00 C ATOM 620 CG ASN A 140 5.240 27.171 -30.654 1.00 0.00 C ATOM 621 OD1 ASN A 140 4.094 26.861 -30.350 1.00 0.00 O ATOM 622 ND2 ASN A 140 5.475 28.295 -31.307 1.00 0.00 N ATOM 0 H ASN A 140 8.335 25.098 -29.331 1.00 0.00 H new ATOM 0 HA ASN A 140 7.379 27.714 -28.976 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.195 26.371 -31.053 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.114 25.248 -30.253 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.701 28.909 -31.560 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.431 28.549 -31.558 1.00 0.00 H new ATOM 629 N ALA A 141 5.617 25.462 -27.296 1.00 0.00 N ATOM 630 CA ALA A 141 4.641 25.299 -26.217 1.00 0.00 C ATOM 631 C ALA A 141 5.097 25.950 -24.898 1.00 0.00 C ATOM 632 O ALA A 141 4.347 26.743 -24.316 1.00 0.00 O ATOM 633 CB ALA A 141 4.352 23.800 -26.048 1.00 0.00 C ATOM 0 H ALA A 141 6.003 24.579 -27.630 1.00 0.00 H new ATOM 0 HA ALA A 141 3.724 25.822 -26.489 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.626 23.657 -25.248 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.949 23.400 -26.979 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.275 23.277 -25.798 1.00 0.00 H new ATOM 639 N ARG A 142 6.328 25.668 -24.444 1.00 0.00 N ATOM 640 CA ARG A 142 6.841 26.203 -23.171 1.00 0.00 C ATOM 641 C ARG A 142 7.105 27.718 -23.215 1.00 0.00 C ATOM 642 O ARG A 142 6.943 28.387 -22.193 1.00 0.00 O ATOM 643 CB ARG A 142 8.054 25.394 -22.675 1.00 0.00 C ATOM 644 CG ARG A 142 9.361 25.678 -23.432 1.00 0.00 C ATOM 645 CD ARG A 142 10.468 24.663 -23.118 1.00 0.00 C ATOM 646 NE ARG A 142 10.894 24.724 -21.705 1.00 0.00 N ATOM 647 CZ ARG A 142 10.618 23.852 -20.739 1.00 0.00 C ATOM 648 NH1 ARG A 142 9.881 22.779 -20.940 1.00 0.00 N ATOM 649 NH2 ARG A 142 11.090 24.057 -19.529 1.00 0.00 N ATOM 0 H ARG A 142 6.989 25.071 -24.941 1.00 0.00 H new ATOM 0 HA ARG A 142 6.050 26.078 -22.432 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.208 25.606 -21.617 1.00 0.00 H new ATOM 0 HB3 ARG A 142 7.825 24.332 -22.757 1.00 0.00 H new ATOM 0 HG2 ARG A 142 9.163 25.671 -24.504 1.00 0.00 H new ATOM 0 HG3 ARG A 142 9.711 26.679 -23.179 1.00 0.00 H new ATOM 0 HD2 ARG A 142 10.113 23.658 -23.346 1.00 0.00 H new ATOM 0 HD3 ARG A 142 11.326 24.852 -23.763 1.00 0.00 H new ATOM 0 HE ARG A 142 11.465 25.526 -21.440 1.00 0.00 H new ATOM 0 HH11 ARG A 142 9.497 22.590 -21.866 1.00 0.00 H new ATOM 0 HH12 ARG A 142 9.695 22.137 -20.170 1.00 0.00 H new ATOM 0 HH21 ARG A 142 11.662 24.879 -19.337 1.00 0.00 H new ATOM 0 HH22 ARG A 142 10.884 23.394 -18.782 1.00 0.00 H new ATOM 663 N GLU A 143 7.439 28.274 -24.386 1.00 0.00 N ATOM 664 CA GLU A 143 7.503 29.725 -24.594 1.00 0.00 C ATOM 665 C GLU A 143 6.104 30.358 -24.589 1.00 0.00 C ATOM 666 O GLU A 143 5.861 31.296 -23.831 1.00 0.00 O ATOM 667 CB GLU A 143 8.221 30.054 -25.914 1.00 0.00 C ATOM 668 CG GLU A 143 9.751 30.001 -25.793 1.00 0.00 C ATOM 669 CD GLU A 143 10.313 31.075 -24.844 1.00 0.00 C ATOM 670 OE1 GLU A 143 9.851 32.241 -24.886 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.240 30.759 -24.060 1.00 0.00 O ATOM 0 H GLU A 143 7.673 27.730 -25.216 1.00 0.00 H new ATOM 0 HA GLU A 143 8.071 30.147 -23.765 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.898 29.351 -26.682 1.00 0.00 H new ATOM 0 HB3 GLU A 143 7.922 31.048 -26.246 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.048 29.015 -25.435 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.193 30.128 -26.781 1.00 0.00 H new ATOM 678 N ASP A 144 5.165 29.841 -25.388 1.00 0.00 N ATOM 679 CA ASP A 144 3.818 30.409 -25.533 1.00 0.00 C ATOM 680 C ASP A 144 3.047 30.429 -24.204 1.00 0.00 C ATOM 681 O ASP A 144 2.364 31.407 -23.903 1.00 0.00 O ATOM 682 CB ASP A 144 3.043 29.638 -26.612 1.00 0.00 C ATOM 683 CG ASP A 144 1.785 30.394 -27.054 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.891 31.209 -27.999 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.697 30.199 -26.463 1.00 0.00 O ATOM 0 H ASP A 144 5.319 29.009 -25.958 1.00 0.00 H new ATOM 0 HA ASP A 144 3.924 31.449 -25.843 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.689 29.470 -27.474 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.762 28.657 -26.228 1.00 0.00 H new ATOM 690 N ALA A 145 3.226 29.398 -23.367 1.00 0.00 N ATOM 691 CA ALA A 145 2.632 29.320 -22.033 1.00 0.00 C ATOM 692 C ALA A 145 3.125 30.413 -21.058 1.00 0.00 C ATOM 693 O ALA A 145 2.393 30.762 -20.129 1.00 0.00 O ATOM 694 CB ALA A 145 2.898 27.914 -21.478 1.00 0.00 C ATOM 0 H ALA A 145 3.796 28.586 -23.604 1.00 0.00 H new ATOM 0 HA ALA A 145 1.562 29.505 -22.129 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.465 27.828 -20.482 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.446 27.172 -22.136 1.00 0.00 H new ATOM 0 HB3 ALA A 145 3.973 27.742 -21.422 1.00 0.00 H new