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= 1.03 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 556 N GLU A 136 11.149 20.995 -30.877 1.00 0.00 N ATOM 557 CA GLU A 136 10.931 22.410 -31.181 1.00 0.00 C ATOM 558 C GLU A 136 9.469 22.824 -30.957 1.00 0.00 C ATOM 559 O GLU A 136 9.212 23.957 -30.556 1.00 0.00 O ATOM 560 CB GLU A 136 11.425 22.716 -32.604 1.00 0.00 C ATOM 561 CG GLU A 136 11.326 24.208 -32.947 1.00 0.00 C ATOM 562 CD GLU A 136 12.241 24.574 -34.122 1.00 0.00 C ATOM 563 OE1 GLU A 136 11.832 24.404 -35.295 1.00 0.00 O ATOM 564 OE2 GLU A 136 13.375 25.046 -33.868 1.00 0.00 O ATOM 0 HA GLU A 136 11.515 23.014 -30.487 1.00 0.00 H new ATOM 0 HB2 GLU A 136 12.460 22.390 -32.705 1.00 0.00 H new ATOM 0 HB3 GLU A 136 10.839 22.141 -33.321 1.00 0.00 H new ATOM 0 HG2 GLU A 136 10.295 24.458 -33.195 1.00 0.00 H new ATOM 0 HG3 GLU A 136 11.597 24.802 -32.074 1.00 0.00 H new ATOM 571 N ASP A 137 8.509 21.913 -31.127 1.00 0.00 N ATOM 572 CA ASP A 137 7.107 22.149 -30.782 1.00 0.00 C ATOM 573 C ASP A 137 6.891 22.227 -29.259 1.00 0.00 C ATOM 574 O ASP A 137 6.150 23.092 -28.790 1.00 0.00 O ATOM 575 CB ASP A 137 6.236 21.058 -31.419 1.00 0.00 C ATOM 576 CG ASP A 137 4.738 21.311 -31.191 1.00 0.00 C ATOM 577 OD1 ASP A 137 4.183 22.238 -31.829 1.00 0.00 O ATOM 578 OD2 ASP A 137 4.116 20.567 -30.395 1.00 0.00 O ATOM 0 H ASP A 137 8.684 20.984 -31.511 1.00 0.00 H new ATOM 0 HA ASP A 137 6.811 23.119 -31.181 1.00 0.00 H new ATOM 0 HB2 ASP A 137 6.437 21.013 -32.489 1.00 0.00 H new ATOM 0 HB3 ASP A 137 6.507 20.088 -31.002 1.00 0.00 H new ATOM 583 N ALA A 138 7.589 21.391 -28.478 1.00 0.00 N ATOM 584 CA ALA A 138 7.614 21.474 -27.015 1.00 0.00 C ATOM 585 C ALA A 138 8.281 22.774 -26.525 1.00 0.00 C ATOM 586 O ALA A 138 7.754 23.448 -25.638 1.00 0.00 O ATOM 587 CB ALA A 138 8.319 20.228 -26.465 1.00 0.00 C ATOM 0 H ALA A 138 8.158 20.631 -28.850 1.00 0.00 H new ATOM 0 HA ALA A 138 6.591 21.504 -26.639 1.00 0.00 H new ATOM 0 HB1 ALA A 138 8.345 20.276 -25.376 1.00 0.00 H new ATOM 0 HB2 ALA A 138 7.776 19.336 -26.776 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.337 20.186 -26.851 1.00 0.00 H new ATOM 593 N LYS A 139 9.394 23.178 -27.149 1.00 0.00 N ATOM 594 CA LYS A 139 10.035 24.478 -26.908 1.00 0.00 C ATOM 595 C LYS A 139 9.070 25.646 -27.190 1.00 0.00 C ATOM 596 O LYS A 139 8.893 26.520 -26.339 1.00 0.00 O ATOM 597 CB LYS A 139 11.319 24.550 -27.755 1.00 0.00 C ATOM 598 CG LYS A 139 12.116 25.848 -27.539 1.00 0.00 C ATOM 599 CD LYS A 139 13.429 25.873 -28.340 1.00 0.00 C ATOM 600 CE LYS A 139 13.180 25.843 -29.856 1.00 0.00 C ATOM 601 NZ LYS A 139 14.445 25.911 -30.632 1.00 0.00 N ATOM 0 H LYS A 139 9.880 22.608 -27.841 1.00 0.00 H new ATOM 0 HA LYS A 139 10.303 24.572 -25.856 1.00 0.00 H new ATOM 0 HB2 LYS A 139 11.954 23.697 -27.514 1.00 0.00 H new ATOM 0 HB3 LYS A 139 11.056 24.464 -28.809 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.501 26.700 -27.828 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.339 25.961 -26.478 1.00 0.00 H new ATOM 0 HD2 LYS A 139 13.993 26.770 -28.083 1.00 0.00 H new ATOM 0 HD3 LYS A 139 14.043 25.018 -28.057 1.00 0.00 H new ATOM 0 HE2 LYS A 139 12.644 24.930 -30.117 1.00 0.00 H new ATOM 0 HE3 LYS A 139 12.539 26.680 -30.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 14.230 25.888 -31.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 14.945 26.794 -30.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 15.047 25.099 -30.387 1.00 0.00 H new ATOM 615 N ASN A 140 8.382 25.635 -28.337 1.00 0.00 N ATOM 616 CA ASN A 140 7.397 26.663 -28.695 1.00 0.00 C ATOM 617 C ASN A 140 6.166 26.672 -27.769 1.00 0.00 C ATOM 618 O ASN A 140 5.643 27.748 -27.488 1.00 0.00 O ATOM 619 CB ASN A 140 6.986 26.525 -30.170 1.00 0.00 C ATOM 620 CG ASN A 140 7.953 27.261 -31.092 1.00 0.00 C ATOM 621 OD1 ASN A 140 7.784 28.440 -31.384 1.00 0.00 O ATOM 622 ND2 ASN A 140 8.993 26.604 -31.568 1.00 0.00 N ATOM 0 H ASN A 140 8.493 24.910 -29.046 1.00 0.00 H new ATOM 0 HA ASN A 140 7.884 27.628 -28.554 1.00 0.00 H new ATOM 0 HB2 ASN A 140 6.954 25.470 -30.442 1.00 0.00 H new ATOM 0 HB3 ASN A 140 5.979 26.920 -30.307 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.658 27.077 -32.180 1.00 0.00 H new ATOM 0 HD22 ASN A 140 9.132 25.623 -31.324 1.00 0.00 H new ATOM 629 N ALA A 141 5.742 25.526 -27.223 1.00 0.00 N ATOM 630 CA ALA A 141 4.669 25.457 -26.225 1.00 0.00 C ATOM 631 C ALA A 141 5.084 26.081 -24.878 1.00 0.00 C ATOM 632 O ALA A 141 4.313 26.850 -24.296 1.00 0.00 O ATOM 633 CB ALA A 141 4.231 23.994 -26.072 1.00 0.00 C ATOM 0 H ALA A 141 6.136 24.616 -27.463 1.00 0.00 H new ATOM 0 HA ALA A 141 3.823 26.050 -26.572 1.00 0.00 H new ATOM 0 HB1 ALA A 141 3.433 23.929 -25.332 1.00 0.00 H new ATOM 0 HB2 ALA A 141 3.869 23.620 -27.030 1.00 0.00 H new ATOM 0 HB3 ALA A 141 5.079 23.393 -25.745 1.00 0.00 H new ATOM 639 N ARG A 142 6.314 25.822 -24.415 1.00 0.00 N ATOM 640 CA ARG A 142 6.856 26.441 -23.193 1.00 0.00 C ATOM 641 C ARG A 142 7.106 27.950 -23.357 1.00 0.00 C ATOM 642 O ARG A 142 6.853 28.708 -22.419 1.00 0.00 O ATOM 643 CB ARG A 142 8.129 25.716 -22.730 1.00 0.00 C ATOM 644 CG ARG A 142 7.815 24.303 -22.204 1.00 0.00 C ATOM 645 CD ARG A 142 9.048 23.613 -21.608 1.00 0.00 C ATOM 646 NE ARG A 142 9.452 24.229 -20.330 1.00 0.00 N ATOM 647 CZ ARG A 142 10.484 23.871 -19.575 1.00 0.00 C ATOM 648 NH1 ARG A 142 11.299 22.894 -19.918 1.00 0.00 N ATOM 649 NH2 ARG A 142 10.713 24.503 -18.443 1.00 0.00 N ATOM 0 H ARG A 142 6.961 25.180 -24.873 1.00 0.00 H new ATOM 0 HA ARG A 142 6.096 26.333 -22.419 1.00 0.00 H new ATOM 0 HB2 ARG A 142 8.832 25.648 -23.560 1.00 0.00 H new ATOM 0 HB3 ARG A 142 8.615 26.297 -21.946 1.00 0.00 H new ATOM 0 HG2 ARG A 142 7.035 24.366 -21.445 1.00 0.00 H new ATOM 0 HG3 ARG A 142 7.420 23.695 -23.018 1.00 0.00 H new ATOM 0 HD2 ARG A 142 8.833 22.556 -21.451 1.00 0.00 H new ATOM 0 HD3 ARG A 142 9.875 23.669 -22.316 1.00 0.00 H new ATOM 0 HE ARG A 142 8.883 25.006 -19.993 1.00 0.00 H new ATOM 0 HH11 ARG A 142 11.147 22.385 -20.789 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.082 22.647 -19.313 1.00 0.00 H new ATOM 0 HH21 ARG A 142 10.099 25.263 -18.150 1.00 0.00 H new ATOM 0 HH22 ARG A 142 11.504 24.232 -17.859 1.00 0.00 H new ATOM 663 N GLU A 143 7.523 28.402 -24.543 1.00 0.00 N ATOM 664 CA GLU A 143 7.604 29.829 -24.884 1.00 0.00 C ATOM 665 C GLU A 143 6.208 30.473 -24.902 1.00 0.00 C ATOM 666 O GLU A 143 5.998 31.497 -24.254 1.00 0.00 O ATOM 667 CB GLU A 143 8.295 30.025 -26.245 1.00 0.00 C ATOM 668 CG GLU A 143 9.808 29.764 -26.222 1.00 0.00 C ATOM 669 CD GLU A 143 10.577 30.867 -25.482 1.00 0.00 C ATOM 670 OE1 GLU A 143 10.708 31.990 -26.027 1.00 0.00 O ATOM 671 OE2 GLU A 143 11.077 30.614 -24.360 1.00 0.00 O ATOM 0 H GLU A 143 7.816 27.785 -25.300 1.00 0.00 H new ATOM 0 HA GLU A 143 8.199 30.321 -24.115 1.00 0.00 H new ATOM 0 HB2 GLU A 143 7.833 29.359 -26.974 1.00 0.00 H new ATOM 0 HB3 GLU A 143 8.118 31.045 -26.587 1.00 0.00 H new ATOM 0 HG2 GLU A 143 10.002 28.804 -25.743 1.00 0.00 H new ATOM 0 HG3 GLU A 143 10.177 29.690 -27.245 1.00 0.00 H new ATOM 678 N ASP A 144 5.228 29.865 -25.578 1.00 0.00 N ATOM 679 CA ASP A 144 3.851 30.369 -25.663 1.00 0.00 C ATOM 680 C ASP A 144 3.183 30.494 -24.284 1.00 0.00 C ATOM 681 O ASP A 144 2.490 31.476 -24.030 1.00 0.00 O ATOM 682 CB ASP A 144 3.028 29.469 -26.595 1.00 0.00 C ATOM 683 CG ASP A 144 1.592 29.984 -26.781 1.00 0.00 C ATOM 684 OD1 ASP A 144 1.409 31.000 -27.494 1.00 0.00 O ATOM 685 OD2 ASP A 144 0.651 29.356 -26.240 1.00 0.00 O ATOM 0 H ASP A 144 5.370 28.995 -26.090 1.00 0.00 H new ATOM 0 HA ASP A 144 3.890 31.377 -26.076 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.519 29.409 -27.566 1.00 0.00 H new ATOM 0 HB3 ASP A 144 3.000 28.458 -26.189 1.00 0.00 H new ATOM 690 N ALA A 145 3.456 29.566 -23.359 1.00 0.00 N ATOM 691 CA ALA A 145 2.984 29.645 -21.974 1.00 0.00 C ATOM 692 C ALA A 145 3.589 30.819 -21.173 1.00 0.00 C ATOM 693 O ALA A 145 2.962 31.296 -20.222 1.00 0.00 O ATOM 694 CB ALA A 145 3.267 28.296 -21.299 1.00 0.00 C ATOM 0 H ALA A 145 4.014 28.735 -23.553 1.00 0.00 H new ATOM 0 HA ALA A 145 1.914 29.851 -21.990 1.00 0.00 H new ATOM 0 HB1 ALA A 145 2.925 28.328 -20.265 1.00 0.00 H new ATOM 0 HB2 ALA A 145 2.739 27.505 -21.832 1.00 0.00 H new ATOM 0 HB3 ALA A 145 4.338 28.096 -21.321 1.00 0.00 H new