USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 38 HIS : no HD1:sc= -0.371 K(o=-0.37,f=-2.2!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 490 N GLY A 35 7.700 11.921 8.926 1.00 74.03 N ATOM 491 CA GLY A 35 6.351 11.705 9.387 1.00 42.53 C ATOM 492 C GLY A 35 6.338 10.955 10.699 1.00 14.20 C ATOM 493 O GLY A 35 5.691 9.914 10.822 1.00 62.00 O ATOM 0 HA2 GLY A 35 5.847 12.664 9.508 1.00 42.53 H new ATOM 0 HA3 GLY A 35 5.793 11.143 8.638 1.00 42.53 H new ATOM 497 N ALA A 36 7.064 11.487 11.680 1.00 22.41 N ATOM 498 CA ALA A 36 7.181 10.859 12.997 1.00 12.44 C ATOM 499 C ALA A 36 5.812 10.666 13.642 1.00 15.14 C ATOM 500 O ALA A 36 5.609 9.738 14.423 1.00 20.42 O ATOM 501 CB ALA A 36 8.083 11.691 13.898 1.00 13.31 C ATOM 0 H ALA A 36 7.585 12.359 11.587 1.00 22.41 H new ATOM 0 HA ALA A 36 7.628 9.874 12.864 1.00 12.44 H new ATOM 0 HB1 ALA A 36 8.162 11.213 14.875 1.00 13.31 H new ATOM 0 HB2 ALA A 36 9.074 11.767 13.450 1.00 13.31 H new ATOM 0 HB3 ALA A 36 7.660 12.689 14.015 1.00 13.31 H new ATOM 507 N VAL A 37 4.873 11.540 13.290 1.00 31.15 N ATOM 508 CA VAL A 37 3.506 11.467 13.800 1.00 31.25 C ATOM 509 C VAL A 37 2.820 10.181 13.327 1.00 1.22 C ATOM 510 O VAL A 37 1.872 9.696 13.946 1.00 2.53 O ATOM 511 CB VAL A 37 2.683 12.696 13.343 1.00 24.23 C ATOM 512 CG1 VAL A 37 1.329 12.738 14.035 1.00 31.34 C ATOM 513 CG2 VAL A 37 3.455 13.984 13.601 1.00 71.00 C ATOM 0 H VAL A 37 5.036 12.315 12.647 1.00 31.15 H new ATOM 0 HA VAL A 37 3.556 11.462 14.889 1.00 31.25 H new ATOM 0 HB VAL A 37 2.510 12.604 12.271 1.00 24.23 H new ATOM 0 HG11 VAL A 37 0.773 13.612 13.694 1.00 31.34 H new ATOM 0 HG12 VAL A 37 0.769 11.835 13.793 1.00 31.34 H new ATOM 0 HG13 VAL A 37 1.473 12.798 15.114 1.00 31.34 H new ATOM 0 HG21 VAL A 37 2.860 14.837 13.273 1.00 71.00 H new ATOM 0 HG22 VAL A 37 3.664 14.076 14.667 1.00 71.00 H new ATOM 0 HG23 VAL A 37 4.394 13.962 13.048 1.00 71.00 H new ATOM 523 N HIS A 38 3.317 9.626 12.232 1.00 74.21 N ATOM 524 CA HIS A 38 2.798 8.374 11.704 1.00 63.21 C ATOM 525 C HIS A 38 3.682 7.212 12.141 1.00 63.41 C ATOM 526 O HIS A 38 3.190 6.204 12.645 1.00 13.21 O ATOM 527 CB HIS A 38 2.718 8.433 10.173 1.00 4.30 C ATOM 528 CG HIS A 38 2.195 7.175 9.539 1.00 23.42 C ATOM 529 ND1 HIS A 38 0.883 7.015 9.151 1.00 10.25 N ATOM 530 CD2 HIS A 38 2.818 6.015 9.226 1.00 74.11 C ATOM 531 CE1 HIS A 38 0.723 5.811 8.632 1.00 0.12 C ATOM 532 NE2 HIS A 38 1.883 5.182 8.669 1.00 74.34 N ATOM 0 H HIS A 38 4.083 10.026 11.690 1.00 74.21 H new ATOM 0 HA HIS A 38 1.794 8.219 12.099 1.00 63.21 H new ATOM 0 HB2 HIS A 38 2.077 9.266 9.885 1.00 4.30 H new ATOM 0 HB3 HIS A 38 3.711 8.642 9.775 1.00 4.30 H new ATOM 0 HD2 HIS A 38 3.862 5.787 9.386 1.00 74.11 H new ATOM 0 HE1 HIS A 38 -0.201 5.409 8.243 1.00 0.12 H new ATOM 0 HE2 HIS A 38 2.055 4.233 8.338 1.00 74.34 H new ATOM 541 N ASP A 39 4.991 7.371 11.953 1.00 21.20 N ATOM 542 CA ASP A 39 5.962 6.312 12.246 1.00 32.33 C ATOM 543 C ASP A 39 5.867 5.823 13.685 1.00 20.32 C ATOM 544 O ASP A 39 6.037 4.632 13.947 1.00 25.40 O ATOM 545 CB ASP A 39 7.387 6.791 11.955 1.00 41.41 C ATOM 546 CG ASP A 39 7.755 6.667 10.491 1.00 23.41 C ATOM 547 OD1 ASP A 39 7.464 7.593 9.714 1.00 53.00 O ATOM 548 OD2 ASP A 39 8.339 5.634 10.107 1.00 11.23 O ATOM 0 H ASP A 39 5.409 8.230 11.596 1.00 21.20 H new ATOM 0 HA ASP A 39 5.720 5.473 11.594 1.00 32.33 H new ATOM 0 HB2 ASP A 39 7.487 7.831 12.264 1.00 41.41 H new ATOM 0 HB3 ASP A 39 8.090 6.212 12.553 1.00 41.41 H new ATOM 553 N VAL A 40 5.575 6.736 14.610 1.00 24.04 N ATOM 554 CA VAL A 40 5.477 6.391 16.026 1.00 64.42 C ATOM 555 C VAL A 40 4.450 5.274 16.257 1.00 3.24 C ATOM 556 O VAL A 40 4.629 4.429 17.129 1.00 44.14 O ATOM 557 CB VAL A 40 5.123 7.627 16.892 1.00 21.41 C ATOM 558 CG1 VAL A 40 3.745 8.175 16.545 1.00 22.31 C ATOM 559 CG2 VAL A 40 5.213 7.292 18.374 1.00 70.33 C ATOM 0 H VAL A 40 5.402 7.720 14.404 1.00 24.04 H new ATOM 0 HA VAL A 40 6.458 6.030 16.334 1.00 64.42 H new ATOM 0 HB VAL A 40 5.853 8.405 16.670 1.00 21.41 H new ATOM 0 HG11 VAL A 40 3.530 9.041 17.171 1.00 22.31 H new ATOM 0 HG12 VAL A 40 3.725 8.472 15.496 1.00 22.31 H new ATOM 0 HG13 VAL A 40 2.993 7.405 16.719 1.00 22.31 H new ATOM 0 HG21 VAL A 40 4.960 8.174 18.962 1.00 70.33 H new ATOM 0 HG22 VAL A 40 4.516 6.488 18.608 1.00 70.33 H new ATOM 0 HG23 VAL A 40 6.228 6.974 18.614 1.00 70.33 H new ATOM 569 N LYS A 41 3.395 5.257 15.452 1.00 43.45 N ATOM 570 CA LYS A 41 2.351 4.248 15.582 1.00 53.22 C ATOM 571 C LYS A 41 2.528 3.154 14.540 1.00 63.44 C ATOM 572 O LYS A 41 2.092 2.017 14.736 1.00 62.54 O ATOM 573 CB LYS A 41 0.969 4.889 15.434 1.00 54.44 C ATOM 574 CG LYS A 41 0.625 5.860 16.553 1.00 34.23 C ATOM 575 CD LYS A 41 -0.697 6.563 16.298 1.00 65.20 C ATOM 576 CE LYS A 41 -0.613 7.483 15.091 1.00 30.55 C ATOM 577 NZ LYS A 41 -1.889 8.204 14.856 1.00 1.55 N ATOM 0 H LYS A 41 3.240 5.931 14.702 1.00 43.45 H new ATOM 0 HA LYS A 41 2.431 3.802 16.573 1.00 53.22 H new ATOM 0 HB2 LYS A 41 0.922 5.415 14.481 1.00 54.44 H new ATOM 0 HB3 LYS A 41 0.215 4.103 15.402 1.00 54.44 H new ATOM 0 HG2 LYS A 41 0.575 5.322 17.500 1.00 34.23 H new ATOM 0 HG3 LYS A 41 1.419 6.601 16.649 1.00 34.23 H new ATOM 0 HD2 LYS A 41 -1.480 5.822 16.138 1.00 65.20 H new ATOM 0 HD3 LYS A 41 -0.979 7.140 17.178 1.00 65.20 H new ATOM 0 HE2 LYS A 41 0.190 8.205 15.240 1.00 30.55 H new ATOM 0 HE3 LYS A 41 -0.357 6.899 14.207 1.00 30.55 H new ATOM 0 HZ1 LYS A 41 -1.791 8.821 14.025 1.00 1.55 H new ATOM 0 HZ2 LYS A 41 -2.651 7.516 14.689 1.00 1.55 H new ATOM 0 HZ3 LYS A 41 -2.120 8.781 15.690 1.00 1.55 H new ATOM 591 N ASP A 42 3.176 3.503 13.438 1.00 20.23 N ATOM 592 CA ASP A 42 3.402 2.566 12.344 1.00 3.43 C ATOM 593 C ASP A 42 4.330 1.443 12.786 1.00 32.44 C ATOM 594 O ASP A 42 4.039 0.265 12.579 1.00 12.20 O ATOM 595 CB ASP A 42 3.999 3.292 11.136 1.00 64.13 C ATOM 596 CG ASP A 42 3.960 2.451 9.876 1.00 52.34 C ATOM 597 OD1 ASP A 42 4.835 1.579 9.699 1.00 62.12 O ATOM 598 OD2 ASP A 42 3.055 2.671 9.044 1.00 32.44 O ATOM 0 H ASP A 42 3.558 4.435 13.276 1.00 20.23 H new ATOM 0 HA ASP A 42 2.442 2.135 12.058 1.00 3.43 H new ATOM 0 HB2 ASP A 42 3.452 4.220 10.967 1.00 64.13 H new ATOM 0 HB3 ASP A 42 5.031 3.566 11.354 1.00 64.13 H new ATOM 603 N VAL A 43 5.437 1.816 13.423 1.00 55.33 N ATOM 604 CA VAL A 43 6.401 0.841 13.919 1.00 12.22 C ATOM 605 C VAL A 43 5.760 -0.047 14.984 1.00 65.44 C ATOM 606 O VAL A 43 6.040 -1.244 15.063 1.00 44.54 O ATOM 607 CB VAL A 43 7.657 1.535 14.498 1.00 1.41 C ATOM 608 CG1 VAL A 43 8.651 0.510 15.027 1.00 55.13 C ATOM 609 CG2 VAL A 43 8.311 2.416 13.442 1.00 50.30 C ATOM 0 H VAL A 43 5.688 2.787 13.607 1.00 55.33 H new ATOM 0 HA VAL A 43 6.711 0.223 13.076 1.00 12.22 H new ATOM 0 HB VAL A 43 7.344 2.164 15.332 1.00 1.41 H new ATOM 0 HG11 VAL A 43 9.525 1.024 15.428 1.00 55.13 H new ATOM 0 HG12 VAL A 43 8.182 -0.078 15.816 1.00 55.13 H new ATOM 0 HG13 VAL A 43 8.959 -0.150 14.216 1.00 55.13 H new ATOM 0 HG21 VAL A 43 9.193 2.897 13.865 1.00 50.30 H new ATOM 0 HG22 VAL A 43 8.605 1.804 12.589 1.00 50.30 H new ATOM 0 HG23 VAL A 43 7.604 3.178 13.115 1.00 50.30 H new ATOM 619 N LEU A 44 4.868 0.538 15.778 1.00 3.43 N ATOM 620 CA LEU A 44 4.161 -0.210 16.811 1.00 3.55 C ATOM 621 C LEU A 44 3.244 -1.256 16.188 1.00 61.54 C ATOM 622 O LEU A 44 3.052 -2.329 16.745 1.00 33.34 O ATOM 623 CB LEU A 44 3.354 0.725 17.715 1.00 2.40 C ATOM 624 CG LEU A 44 4.184 1.675 18.581 1.00 42.20 C ATOM 625 CD1 LEU A 44 3.280 2.528 19.458 1.00 14.12 C ATOM 626 CD2 LEU A 44 5.174 0.893 19.435 1.00 3.13 C ATOM 0 H LEU A 44 4.618 1.526 15.726 1.00 3.43 H new ATOM 0 HA LEU A 44 4.908 -0.717 17.422 1.00 3.55 H new ATOM 0 HB2 LEU A 44 2.686 1.319 17.091 1.00 2.40 H new ATOM 0 HB3 LEU A 44 2.726 0.119 18.368 1.00 2.40 H new ATOM 0 HG LEU A 44 4.746 2.337 17.922 1.00 42.20 H new ATOM 0 HD11 LEU A 44 3.889 3.197 20.066 1.00 14.12 H new ATOM 0 HD12 LEU A 44 2.613 3.117 18.829 1.00 14.12 H new ATOM 0 HD13 LEU A 44 2.690 1.883 20.108 1.00 14.12 H new ATOM 0 HD21 LEU A 44 5.755 1.585 20.044 1.00 3.13 H new ATOM 0 HD22 LEU A 44 4.631 0.206 20.084 1.00 3.13 H new ATOM 0 HD23 LEU A 44 5.845 0.327 18.788 1.00 3.13 H new ATOM 638 N ASP A 45 2.690 -0.939 15.024 1.00 32.43 N ATOM 639 CA ASP A 45 1.843 -1.882 14.298 1.00 1.14 C ATOM 640 C ASP A 45 2.648 -3.099 13.851 1.00 54.22 C ATOM 641 O ASP A 45 2.120 -4.205 13.743 1.00 54.34 O ATOM 642 CB ASP A 45 1.194 -1.192 13.095 1.00 62.22 C ATOM 643 CG ASP A 45 0.517 -2.164 12.146 1.00 22.45 C ATOM 644 OD1 ASP A 45 -0.409 -2.883 12.574 1.00 45.34 O ATOM 645 OD2 ASP A 45 0.893 -2.192 10.956 1.00 40.21 O ATOM 0 H ASP A 45 2.811 -0.038 14.562 1.00 32.43 H new ATOM 0 HA ASP A 45 1.055 -2.226 14.968 1.00 1.14 H new ATOM 0 HB2 ASP A 45 0.460 -0.469 13.451 1.00 62.22 H new ATOM 0 HB3 ASP A 45 1.955 -0.632 12.551 1.00 62.22 H new ATOM 650 N SER A 46 3.940 -2.896 13.634 1.00 40.40 N ATOM 651 CA SER A 46 4.826 -3.973 13.217 1.00 12.14 C ATOM 652 C SER A 46 5.341 -4.761 14.427 1.00 60.14 C ATOM 653 O SER A 46 6.257 -5.579 14.314 1.00 54.14 O ATOM 654 CB SER A 46 5.992 -3.389 12.424 1.00 11.11 C ATOM 655 OG SER A 46 5.524 -2.601 11.338 1.00 42.04 O ATOM 0 H SER A 46 4.399 -1.991 13.740 1.00 40.40 H new ATOM 0 HA SER A 46 4.268 -4.664 12.585 1.00 12.14 H new ATOM 0 HB2 SER A 46 6.613 -2.779 13.080 1.00 11.11 H new ATOM 0 HB3 SER A 46 6.621 -4.196 12.048 1.00 11.11 H new ATOM 0 HG SER A 46 6.289 -2.236 10.845 1.00 42.04 H new