USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 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 HE2:sc= 1.1 K(o=1.1,f=-4.9!) 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 6.050 13.095 10.448 1.00 54.31 N ATOM 491 CA GLY A 35 7.134 12.177 10.751 1.00 73.40 C ATOM 492 C GLY A 35 6.877 11.403 12.030 1.00 34.11 C ATOM 493 O GLY A 35 7.098 10.194 12.089 1.00 62.00 O ATOM 0 HA2 GLY A 35 7.261 11.479 9.923 1.00 73.40 H new ATOM 0 HA3 GLY A 35 8.066 12.734 10.844 1.00 73.40 H new ATOM 497 N ALA A 36 6.387 12.103 13.046 1.00 60.55 N ATOM 498 CA ALA A 36 6.050 11.474 14.312 1.00 74.11 C ATOM 499 C ALA A 36 4.778 10.650 14.170 1.00 14.35 C ATOM 500 O ALA A 36 4.697 9.528 14.667 1.00 22.53 O ATOM 501 CB ALA A 36 5.888 12.525 15.403 1.00 64.03 C ATOM 0 H ALA A 36 6.215 13.108 13.015 1.00 60.55 H new ATOM 0 HA ALA A 36 6.864 10.807 14.597 1.00 74.11 H new ATOM 0 HB1 ALA A 36 5.636 12.037 16.344 1.00 64.03 H new ATOM 0 HB2 ALA A 36 6.821 13.076 15.519 1.00 64.03 H new ATOM 0 HB3 ALA A 36 5.091 13.215 15.128 1.00 64.03 H new ATOM 507 N VAL A 37 3.796 11.210 13.471 1.00 13.40 N ATOM 508 CA VAL A 37 2.519 10.538 13.255 1.00 33.32 C ATOM 509 C VAL A 37 2.722 9.179 12.584 1.00 20.33 C ATOM 510 O VAL A 37 2.115 8.183 12.980 1.00 31.04 O ATOM 511 CB VAL A 37 1.568 11.397 12.390 1.00 54.13 C ATOM 512 CG1 VAL A 37 0.240 10.688 12.160 1.00 61.21 C ATOM 513 CG2 VAL A 37 1.339 12.761 13.027 1.00 23.43 C ATOM 0 H VAL A 37 3.861 12.133 13.042 1.00 13.40 H new ATOM 0 HA VAL A 37 2.066 10.391 14.235 1.00 33.32 H new ATOM 0 HB VAL A 37 2.045 11.544 11.421 1.00 54.13 H new ATOM 0 HG11 VAL A 37 -0.407 11.317 11.549 1.00 61.21 H new ATOM 0 HG12 VAL A 37 0.416 9.742 11.647 1.00 61.21 H new ATOM 0 HG13 VAL A 37 -0.241 10.497 13.119 1.00 61.21 H new ATOM 0 HG21 VAL A 37 0.667 13.347 12.400 1.00 23.43 H new ATOM 0 HG22 VAL A 37 0.895 12.632 14.014 1.00 23.43 H new ATOM 0 HG23 VAL A 37 2.292 13.282 13.124 1.00 23.43 H new ATOM 523 N HIS A 38 3.584 9.140 11.578 1.00 11.34 N ATOM 524 CA HIS A 38 3.830 7.909 10.846 1.00 3.11 C ATOM 525 C HIS A 38 4.623 6.907 11.676 1.00 71.23 C ATOM 526 O HIS A 38 4.101 5.868 12.054 1.00 3.11 O ATOM 527 CB HIS A 38 4.573 8.179 9.533 1.00 71.51 C ATOM 528 CG HIS A 38 5.050 6.921 8.860 1.00 70.15 C ATOM 529 ND1 HIS A 38 6.376 6.558 8.804 1.00 23.21 N ATOM 530 CD2 HIS A 38 4.365 5.913 8.266 1.00 75.33 C ATOM 531 CE1 HIS A 38 6.487 5.386 8.211 1.00 73.05 C ATOM 532 NE2 HIS A 38 5.281 4.968 7.874 1.00 33.32 N ATOM 0 H HIS A 38 4.122 9.943 11.252 1.00 11.34 H new ATOM 0 HA HIS A 38 2.853 7.481 10.622 1.00 3.11 H new ATOM 0 HB2 HIS A 38 3.915 8.721 8.854 1.00 71.51 H new ATOM 0 HB3 HIS A 38 5.428 8.825 9.732 1.00 71.51 H new ATOM 0 HD1 HIS A 38 7.153 7.111 9.166 1.00 23.21 H new ATOM 0 HD2 HIS A 38 3.295 5.863 8.127 1.00 75.33 H new ATOM 0 HE1 HIS A 38 7.411 4.856 8.031 1.00 73.05 H new ATOM 541 N ASP A 39 5.882 7.227 11.951 1.00 70.10 N ATOM 542 CA ASP A 39 6.830 6.240 12.469 1.00 35.35 C ATOM 543 C ASP A 39 6.433 5.697 13.837 1.00 61.42 C ATOM 544 O ASP A 39 6.667 4.520 14.130 1.00 54.20 O ATOM 545 CB ASP A 39 8.243 6.822 12.503 1.00 70.21 C ATOM 546 CG ASP A 39 8.897 6.797 11.135 1.00 43.42 C ATOM 547 OD1 ASP A 39 8.441 7.533 10.234 1.00 31.32 O ATOM 548 OD2 ASP A 39 9.847 6.007 10.947 1.00 73.34 O ATOM 0 H ASP A 39 6.273 8.161 11.825 1.00 70.10 H new ATOM 0 HA ASP A 39 6.810 5.393 11.783 1.00 35.35 H new ATOM 0 HB2 ASP A 39 8.204 7.848 12.868 1.00 70.21 H new ATOM 0 HB3 ASP A 39 8.852 6.256 13.207 1.00 70.21 H new ATOM 553 N VAL A 40 5.825 6.531 14.669 1.00 74.21 N ATOM 554 CA VAL A 40 5.354 6.072 15.969 1.00 0.35 C ATOM 555 C VAL A 40 4.203 5.085 15.789 1.00 2.54 C ATOM 556 O VAL A 40 4.141 4.057 16.457 1.00 13.24 O ATOM 557 CB VAL A 40 4.913 7.241 16.877 1.00 72.43 C ATOM 558 CG1 VAL A 40 4.347 6.728 18.196 1.00 2.32 C ATOM 559 CG2 VAL A 40 6.085 8.180 17.132 1.00 31.10 C ATOM 0 H VAL A 40 5.648 7.516 14.472 1.00 74.21 H new ATOM 0 HA VAL A 40 6.190 5.575 16.462 1.00 0.35 H new ATOM 0 HB VAL A 40 4.124 7.791 16.364 1.00 72.43 H new ATOM 0 HG11 VAL A 40 4.045 7.573 18.815 1.00 2.32 H new ATOM 0 HG12 VAL A 40 3.482 6.095 17.999 1.00 2.32 H new ATOM 0 HG13 VAL A 40 5.109 6.149 18.718 1.00 2.32 H new ATOM 0 HG21 VAL A 40 5.761 9.000 17.773 1.00 31.10 H new ATOM 0 HG22 VAL A 40 6.890 7.632 17.622 1.00 31.10 H new ATOM 0 HG23 VAL A 40 6.443 8.581 16.184 1.00 31.10 H new ATOM 569 N LYS A 41 3.317 5.381 14.848 1.00 61.11 N ATOM 570 CA LYS A 41 2.193 4.503 14.557 1.00 54.10 C ATOM 571 C LYS A 41 2.550 3.585 13.383 1.00 1.54 C ATOM 572 O LYS A 41 1.698 3.205 12.577 1.00 62.21 O ATOM 573 CB LYS A 41 0.943 5.339 14.245 1.00 44.22 C ATOM 574 CG LYS A 41 -0.355 4.548 14.274 1.00 2.41 C ATOM 575 CD LYS A 41 -0.572 3.882 15.623 1.00 4.31 C ATOM 576 CE LYS A 41 -1.839 3.045 15.628 1.00 1.14 C ATOM 577 NZ LYS A 41 -2.010 2.290 16.895 1.00 13.15 N ATOM 0 H LYS A 41 3.355 6.223 14.273 1.00 61.11 H new ATOM 0 HA LYS A 41 1.977 3.883 15.427 1.00 54.10 H new ATOM 0 HB2 LYS A 41 0.875 6.155 14.965 1.00 44.22 H new ATOM 0 HB3 LYS A 41 1.058 5.792 13.260 1.00 44.22 H new ATOM 0 HG2 LYS A 41 -1.192 5.212 14.056 1.00 2.41 H new ATOM 0 HG3 LYS A 41 -0.338 3.790 13.491 1.00 2.41 H new ATOM 0 HD2 LYS A 41 0.284 3.251 15.861 1.00 4.31 H new ATOM 0 HD3 LYS A 41 -0.633 4.643 16.401 1.00 4.31 H new ATOM 0 HE2 LYS A 41 -2.701 3.694 15.475 1.00 1.14 H new ATOM 0 HE3 LYS A 41 -1.814 2.346 14.792 1.00 1.14 H new ATOM 0 HZ1 LYS A 41 -2.888 1.734 16.852 1.00 13.15 H new ATOM 0 HZ2 LYS A 41 -1.201 1.650 17.030 1.00 13.15 H new ATOM 0 HZ3 LYS A 41 -2.061 2.956 17.692 1.00 13.15 H new ATOM 591 N ASP A 42 3.826 3.232 13.305 1.00 62.21 N ATOM 592 CA ASP A 42 4.331 2.355 12.253 1.00 53.53 C ATOM 593 C ASP A 42 5.082 1.182 12.872 1.00 64.35 C ATOM 594 O ASP A 42 4.724 0.018 12.674 1.00 2.21 O ATOM 595 CB ASP A 42 5.259 3.141 11.315 1.00 23.12 C ATOM 596 CG ASP A 42 5.816 2.310 10.173 1.00 64.41 C ATOM 597 OD1 ASP A 42 6.849 1.632 10.369 1.00 65.13 O ATOM 598 OD2 ASP A 42 5.245 2.363 9.062 1.00 42.54 O ATOM 0 H ASP A 42 4.539 3.543 13.965 1.00 62.21 H new ATOM 0 HA ASP A 42 3.490 1.971 11.675 1.00 53.53 H new ATOM 0 HB2 ASP A 42 4.712 3.989 10.903 1.00 23.12 H new ATOM 0 HB3 ASP A 42 6.088 3.548 11.895 1.00 23.12 H new ATOM 603 N VAL A 43 6.109 1.506 13.650 1.00 45.55 N ATOM 604 CA VAL A 43 6.956 0.497 14.275 1.00 2.23 C ATOM 605 C VAL A 43 6.164 -0.362 15.259 1.00 72.44 C ATOM 606 O VAL A 43 6.026 -1.572 15.073 1.00 12.24 O ATOM 607 CB VAL A 43 8.143 1.152 15.010 1.00 22.24 C ATOM 608 CG1 VAL A 43 9.070 0.095 15.589 1.00 25.02 C ATOM 609 CG2 VAL A 43 8.905 2.081 14.078 1.00 3.24 C ATOM 0 H VAL A 43 6.376 2.467 13.864 1.00 45.55 H new ATOM 0 HA VAL A 43 7.336 -0.142 13.478 1.00 2.23 H new ATOM 0 HB VAL A 43 7.746 1.744 15.835 1.00 22.24 H new ATOM 0 HG11 VAL A 43 9.900 0.581 16.103 1.00 25.02 H new ATOM 0 HG12 VAL A 43 8.518 -0.525 16.296 1.00 25.02 H new ATOM 0 HG13 VAL A 43 9.457 -0.530 14.784 1.00 25.02 H new ATOM 0 HG21 VAL A 43 9.738 2.533 14.616 1.00 3.24 H new ATOM 0 HG22 VAL A 43 9.286 1.513 13.230 1.00 3.24 H new ATOM 0 HG23 VAL A 43 8.237 2.864 13.719 1.00 3.24 H new ATOM 619 N LEU A 44 5.623 0.273 16.294 1.00 51.44 N ATOM 620 CA LEU A 44 4.867 -0.441 17.323 1.00 30.31 C ATOM 621 C LEU A 44 3.413 -0.630 16.900 1.00 2.12 C ATOM 622 O LEU A 44 2.545 -0.950 17.713 1.00 24.11 O ATOM 623 CB LEU A 44 4.949 0.280 18.679 1.00 53.34 C ATOM 624 CG LEU A 44 4.719 1.792 18.654 1.00 74.41 C ATOM 625 CD1 LEU A 44 4.125 2.257 19.972 1.00 55.41 C ATOM 626 CD2 LEU A 44 6.028 2.523 18.393 1.00 10.12 C ATOM 0 H LEU A 44 5.693 1.279 16.444 1.00 51.44 H new ATOM 0 HA LEU A 44 5.319 -1.426 17.440 1.00 30.31 H new ATOM 0 HB2 LEU A 44 4.216 -0.167 19.350 1.00 53.34 H new ATOM 0 HB3 LEU A 44 5.932 0.090 19.109 1.00 53.34 H new ATOM 0 HG LEU A 44 4.020 2.020 17.849 1.00 74.41 H new ATOM 0 HD11 LEU A 44 3.967 3.335 19.940 1.00 55.41 H new ATOM 0 HD12 LEU A 44 3.172 1.755 20.139 1.00 55.41 H new ATOM 0 HD13 LEU A 44 4.809 2.015 20.785 1.00 55.41 H new ATOM 0 HD21 LEU A 44 5.848 3.598 18.378 1.00 10.12 H new ATOM 0 HD22 LEU A 44 6.741 2.285 19.182 1.00 10.12 H new ATOM 0 HD23 LEU A 44 6.434 2.210 17.431 1.00 10.12 H new ATOM 638 N ASP A 45 3.158 -0.429 15.618 1.00 23.30 N ATOM 639 CA ASP A 45 1.855 -0.712 15.041 1.00 61.12 C ATOM 640 C ASP A 45 1.914 -2.049 14.314 1.00 73.43 C ATOM 641 O ASP A 45 0.891 -2.616 13.924 1.00 31.41 O ATOM 642 CB ASP A 45 1.444 0.410 14.090 1.00 12.24 C ATOM 643 CG ASP A 45 0.042 0.242 13.545 1.00 23.11 C ATOM 644 OD1 ASP A 45 -0.924 0.407 14.318 1.00 52.13 O ATOM 645 OD2 ASP A 45 -0.105 -0.040 12.338 1.00 22.24 O ATOM 0 H ASP A 45 3.842 -0.068 14.953 1.00 23.30 H new ATOM 0 HA ASP A 45 1.106 -0.770 15.831 1.00 61.12 H new ATOM 0 HB2 ASP A 45 1.513 1.364 14.612 1.00 12.24 H new ATOM 0 HB3 ASP A 45 2.148 0.450 13.259 1.00 12.24 H new ATOM 650 N SER A 46 3.142 -2.541 14.156 1.00 74.51 N ATOM 651 CA SER A 46 3.412 -3.836 13.541 1.00 70.34 C ATOM 652 C SER A 46 2.987 -3.857 12.074 1.00 54.05 C ATOM 653 O SER A 46 2.705 -4.917 11.514 1.00 54.20 O ATOM 654 CB SER A 46 2.722 -4.958 14.327 1.00 50.30 C ATOM 655 OG SER A 46 3.170 -4.982 15.673 1.00 64.23 O ATOM 0 H SER A 46 3.983 -2.047 14.454 1.00 74.51 H new ATOM 0 HA SER A 46 4.489 -4.004 13.572 1.00 70.34 H new ATOM 0 HB2 SER A 46 1.642 -4.814 14.301 1.00 50.30 H new ATOM 0 HB3 SER A 46 2.927 -5.918 13.854 1.00 50.30 H new ATOM 0 HG SER A 46 2.716 -5.704 16.156 1.00 64.23 H new