USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -126:sc= 0.72 (180deg=-0.232!) USER MOD Single : A 8 SER OG : rot 69:sc= 0.432 USER MOD Single : A 11 SER OG : rot 59:sc= -0.0939 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -11.750 1.416 -0.511 1.00 0.00 N ATOM 11 CA LEU A 2 -11.107 0.105 -0.531 1.00 0.00 C ATOM 12 C LEU A 2 -9.719 0.203 -1.140 1.00 0.00 C ATOM 13 O LEU A 2 -8.723 0.323 -0.426 1.00 0.00 O ATOM 14 CB LEU A 2 -11.958 -0.880 -1.344 1.00 0.00 C ATOM 15 CG LEU A 2 -11.348 -2.292 -1.283 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.445 -3.327 -1.536 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.251 -2.457 -2.351 1.00 0.00 C ATOM 0 HA LEU A 2 -11.016 -0.253 0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.976 -0.899 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.020 -0.548 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.908 -2.438 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.017 -4.329 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.219 -3.231 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.882 -3.161 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.833 -3.462 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.680 -2.301 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.462 -1.725 -2.178 1.00 0.00 H new ATOM 29 N PHE A 3 -9.658 0.144 -2.462 1.00 0.00 N ATOM 30 CA PHE A 3 -8.385 0.218 -3.156 1.00 0.00 C ATOM 31 C PHE A 3 -7.673 1.518 -2.804 1.00 0.00 C ATOM 32 O PHE A 3 -6.444 1.581 -2.796 1.00 0.00 O ATOM 33 CB PHE A 3 -8.609 0.125 -4.669 1.00 0.00 C ATOM 34 CG PHE A 3 -8.346 -1.293 -5.124 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.050 -1.814 -5.048 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.392 -2.083 -5.616 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.796 -3.125 -5.466 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.138 -3.395 -6.034 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.840 -3.916 -5.960 1.00 0.00 C ATOM 0 H PHE A 3 -10.471 0.046 -3.071 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.759 -0.617 -2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.630 0.416 -4.916 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.946 0.816 -5.190 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.245 -1.204 -4.666 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.393 -1.681 -5.673 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.795 -3.526 -5.408 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.944 -4.006 -6.414 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.645 -4.928 -6.284 1.00 0.00 H new ATOM 49 N ASP A 4 -8.453 2.550 -2.501 1.00 0.00 N ATOM 50 CA ASP A 4 -7.877 3.836 -2.136 1.00 0.00 C ATOM 51 C ASP A 4 -6.973 3.671 -0.924 1.00 0.00 C ATOM 52 O ASP A 4 -5.892 4.255 -0.857 1.00 0.00 O ATOM 53 CB ASP A 4 -8.987 4.841 -1.823 1.00 0.00 C ATOM 54 CG ASP A 4 -8.380 6.208 -1.521 1.00 0.00 C ATOM 55 OD1 ASP A 4 -8.079 6.922 -2.464 1.00 0.00 O ATOM 56 OD2 ASP A 4 -8.225 6.520 -0.352 1.00 0.00 O ATOM 0 H ASP A 4 -9.473 2.522 -2.501 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.289 4.210 -2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.671 4.916 -2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.572 4.496 -0.970 1.00 0.00 H new ATOM 61 N LYS A 5 -7.417 2.855 0.026 1.00 0.00 N ATOM 62 CA LYS A 5 -6.631 2.603 1.225 1.00 0.00 C ATOM 63 C LYS A 5 -5.563 1.562 0.918 1.00 0.00 C ATOM 64 O LYS A 5 -4.522 1.509 1.572 1.00 0.00 O ATOM 65 CB LYS A 5 -7.542 2.110 2.357 1.00 0.00 C ATOM 66 CG LYS A 5 -7.013 2.607 3.709 1.00 0.00 C ATOM 67 CD LYS A 5 -7.499 4.041 3.965 1.00 0.00 C ATOM 68 CE LYS A 5 -8.870 4.010 4.650 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.521 5.343 4.513 1.00 0.00 N ATOM 0 H LYS A 5 -8.309 2.361 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.150 3.528 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.559 2.470 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.585 1.021 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.356 1.949 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.923 2.576 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.781 4.572 4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.565 4.586 3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.496 3.239 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.757 3.755 5.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.452 5.324 4.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.925 6.068 4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.641 5.569 3.505 1.00 0.00 H new ATOM 83 N LEU A 6 -5.833 0.746 -0.094 1.00 0.00 N ATOM 84 CA LEU A 6 -4.897 -0.289 -0.508 1.00 0.00 C ATOM 85 C LEU A 6 -3.765 0.334 -1.315 1.00 0.00 C ATOM 86 O LEU A 6 -2.600 -0.035 -1.164 1.00 0.00 O ATOM 87 CB LEU A 6 -5.633 -1.327 -1.364 1.00 0.00 C ATOM 88 CG LEU A 6 -4.899 -2.678 -1.338 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.915 -3.809 -1.509 1.00 0.00 C ATOM 90 CD2 LEU A 6 -3.887 -2.734 -2.487 1.00 0.00 C ATOM 0 H LEU A 6 -6.692 0.782 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.480 -0.775 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.650 -1.454 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.709 -0.970 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.378 -2.789 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.398 -4.768 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.640 -3.772 -0.696 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.432 -3.693 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.367 -3.692 -2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.409 -2.624 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.164 -1.926 -2.374 1.00 0.00 H new ATOM 102 N LYS A 7 -4.120 1.287 -2.171 1.00 0.00 N ATOM 103 CA LYS A 7 -3.132 1.962 -2.999 1.00 0.00 C ATOM 104 C LYS A 7 -2.149 2.734 -2.121 1.00 0.00 C ATOM 105 O LYS A 7 -1.060 3.097 -2.565 1.00 0.00 O ATOM 106 CB LYS A 7 -3.834 2.924 -3.974 1.00 0.00 C ATOM 107 CG LYS A 7 -3.773 2.371 -5.403 1.00 0.00 C ATOM 108 CD LYS A 7 -4.658 1.126 -5.517 1.00 0.00 C ATOM 109 CE LYS A 7 -4.437 0.471 -6.881 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.452 -0.600 -7.088 1.00 0.00 N ATOM 0 H LYS A 7 -5.079 1.606 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.581 1.215 -3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.873 3.062 -3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.358 3.904 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.105 3.130 -6.111 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.744 2.122 -5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.419 0.422 -4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.706 1.399 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.514 1.217 -7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.433 0.051 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.972 -1.493 -7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.010 -0.722 -6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.084 -0.333 -7.870 1.00 0.00 H new ATOM 124 N SER A 8 -2.543 2.983 -0.876 1.00 0.00 N ATOM 125 CA SER A 8 -1.688 3.714 0.051 1.00 0.00 C ATOM 126 C SER A 8 -0.576 2.817 0.583 1.00 0.00 C ATOM 127 O SER A 8 0.571 3.244 0.716 1.00 0.00 O ATOM 128 CB SER A 8 -2.517 4.249 1.218 1.00 0.00 C ATOM 129 OG SER A 8 -3.530 5.112 0.717 1.00 0.00 O ATOM 0 H SER A 8 -3.441 2.692 -0.489 1.00 0.00 H new ATOM 0 HA SER A 8 -1.237 4.548 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.967 3.423 1.769 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.877 4.788 1.917 1.00 0.00 H new ATOM 0 HG SER A 8 -4.189 4.587 0.216 1.00 0.00 H new ATOM 135 N LEU A 9 -0.923 1.573 0.888 1.00 0.00 N ATOM 136 CA LEU A 9 0.054 0.622 1.408 1.00 0.00 C ATOM 137 C LEU A 9 1.124 0.326 0.362 1.00 0.00 C ATOM 138 O LEU A 9 2.320 0.399 0.645 1.00 0.00 O ATOM 139 CB LEU A 9 -0.646 -0.684 1.810 1.00 0.00 C ATOM 140 CG LEU A 9 -1.320 -0.520 3.179 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.646 0.223 3.017 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.586 -1.901 3.783 1.00 0.00 C ATOM 0 H LEU A 9 -1.867 1.200 0.786 1.00 0.00 H new ATOM 0 HA LEU A 9 0.530 1.063 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.389 -0.953 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.078 -1.498 1.847 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.664 0.050 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.121 0.337 3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.461 1.207 2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.303 -0.344 2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.065 -1.787 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.240 -2.468 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.642 -2.433 3.903 1.00 0.00 H new ATOM 154 N VAL A 10 0.687 -0.012 -0.843 1.00 0.00 N ATOM 155 CA VAL A 10 1.615 -0.325 -1.925 1.00 0.00 C ATOM 156 C VAL A 10 2.415 0.909 -2.328 1.00 0.00 C ATOM 157 O VAL A 10 3.553 0.801 -2.785 1.00 0.00 O ATOM 158 CB VAL A 10 0.846 -0.862 -3.133 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.077 0.280 -3.804 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.832 -1.470 -4.133 1.00 0.00 C ATOM 0 H VAL A 10 -0.299 -0.077 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 10 2.310 -1.086 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 10 0.142 -1.626 -2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.470 -0.106 -4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.625 0.713 -3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.778 1.046 -4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.286 -1.853 -4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.536 -0.705 -4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.377 -2.285 -3.657 1.00 0.00 H new ATOM 170 N SER A 11 1.813 2.079 -2.157 1.00 0.00 N ATOM 171 CA SER A 11 2.480 3.330 -2.508 1.00 0.00 C ATOM 172 C SER A 11 3.300 3.845 -1.329 1.00 0.00 C ATOM 173 O SER A 11 2.901 4.786 -0.645 1.00 0.00 O ATOM 174 CB SER A 11 1.446 4.382 -2.911 1.00 0.00 C ATOM 175 OG SER A 11 0.675 4.743 -1.773 1.00 0.00 O ATOM 0 H SER A 11 0.872 2.190 -1.781 1.00 0.00 H new ATOM 0 HA SER A 11 3.148 3.141 -3.348 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.945 5.261 -3.320 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.798 3.990 -3.694 1.00 0.00 H new ATOM 0 HG SER A 11 1.266 5.098 -1.077 1.00 0.00 H new