USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 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 24 HIS : no HD1:sc= -0.0286 X(o=-0.029,f=-0.33) USER MOD Single : A 31 HIS : no HD1:sc= -0.824 K(o=-0.82,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.293 0.190 9.783 1.00 0.00 N ATOM 18 CA HIS A 24 -4.365 0.376 10.891 1.00 0.00 C ATOM 19 C HIS A 24 -2.938 0.343 10.348 1.00 0.00 C ATOM 20 O HIS A 24 -2.665 -0.337 9.360 1.00 0.00 O ATOM 21 CB HIS A 24 -4.580 -0.706 11.957 1.00 0.00 C ATOM 22 CG HIS A 24 -4.199 -2.098 11.517 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.118 -2.998 11.000 1.00 0.00 N ATOM 24 CD2 HIS A 24 -2.997 -2.765 11.510 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.448 -4.125 10.706 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.150 -4.050 11.001 1.00 0.00 N ATOM 0 HA HIS A 24 -4.543 1.341 11.366 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.000 -0.447 12.843 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.629 -0.706 12.251 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.062 -2.348 11.853 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.912 -5.000 10.276 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.436 -4.768 10.881 1.00 0.00 H new ATOM 34 N TRP A 25 -2.027 1.076 10.994 1.00 0.00 N ATOM 35 CA TRP A 25 -0.631 1.104 10.599 1.00 0.00 C ATOM 36 C TRP A 25 0.081 -0.140 11.127 1.00 0.00 C ATOM 37 O TRP A 25 0.228 -0.299 12.338 1.00 0.00 O ATOM 38 CB TRP A 25 0.040 2.374 11.126 1.00 0.00 C ATOM 39 CG TRP A 25 1.492 2.492 10.779 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.523 2.355 11.641 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.095 2.753 9.478 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.718 2.536 10.977 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.511 2.793 9.638 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.591 2.967 8.179 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.379 3.053 8.567 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.450 3.245 7.101 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.841 3.293 7.294 1.00 0.00 C ATOM 0 H TRP A 25 -2.243 1.661 11.801 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.566 1.108 9.511 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.488 3.241 10.730 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.066 2.404 12.210 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.426 2.136 12.694 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.636 2.486 11.419 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.526 2.917 8.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.448 3.068 8.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.038 3.423 6.119 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.495 3.514 6.463 1.00 0.00 H new ATOM 58 N ASP A 26 0.543 -1.001 10.215 1.00 0.00 N ATOM 59 CA ASP A 26 1.403 -2.122 10.543 1.00 0.00 C ATOM 60 C ASP A 26 2.848 -1.636 10.457 1.00 0.00 C ATOM 61 O ASP A 26 3.431 -1.578 9.375 1.00 0.00 O ATOM 62 CB ASP A 26 1.133 -3.294 9.594 1.00 0.00 C ATOM 63 CG ASP A 26 2.114 -4.438 9.837 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.886 -5.188 10.810 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.082 -4.535 9.051 1.00 0.00 O ATOM 0 H ASP A 26 0.323 -0.931 9.221 1.00 0.00 H new ATOM 0 HA ASP A 26 1.205 -2.486 11.551 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.112 -3.651 9.733 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.214 -2.955 8.561 1.00 0.00 H new ATOM 70 N LEU A 27 3.410 -1.288 11.619 1.00 0.00 N ATOM 71 CA LEU A 27 4.781 -0.826 11.781 1.00 0.00 C ATOM 72 C LEU A 27 5.795 -1.907 11.396 1.00 0.00 C ATOM 73 O LEU A 27 6.898 -1.573 10.970 1.00 0.00 O ATOM 74 CB LEU A 27 4.966 -0.374 13.239 1.00 0.00 C ATOM 75 CG LEU A 27 6.367 0.161 13.585 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.724 1.419 12.785 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.421 0.491 15.080 1.00 0.00 C ATOM 0 H LEU A 27 2.899 -1.324 12.501 1.00 0.00 H new ATOM 0 HA LEU A 27 4.964 0.012 11.108 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.233 0.403 13.458 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.744 -1.216 13.895 1.00 0.00 H new ATOM 0 HG LEU A 27 7.089 -0.613 13.327 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.722 1.757 13.065 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.704 1.190 11.719 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.000 2.205 13.001 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.411 0.871 15.333 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.672 1.247 15.313 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.219 -0.410 15.659 1.00 0.00 H new ATOM 89 N LEU A 28 5.435 -3.189 11.549 1.00 0.00 N ATOM 90 CA LEU A 28 6.317 -4.323 11.291 1.00 0.00 C ATOM 91 C LEU A 28 6.907 -4.257 9.879 1.00 0.00 C ATOM 92 O LEU A 28 8.123 -4.333 9.716 1.00 0.00 O ATOM 93 CB LEU A 28 5.570 -5.649 11.506 1.00 0.00 C ATOM 94 CG LEU A 28 4.910 -5.795 12.890 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.216 -7.159 12.967 1.00 0.00 C ATOM 96 CD2 LEU A 28 5.927 -5.677 14.031 1.00 0.00 C ATOM 0 H LEU A 28 4.504 -3.466 11.861 1.00 0.00 H new ATOM 0 HA LEU A 28 7.143 -4.273 12.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.801 -5.747 10.739 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.270 -6.473 11.363 1.00 0.00 H new ATOM 0 HG LEU A 28 4.190 -4.985 13.007 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.745 -7.273 13.943 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.457 -7.225 12.188 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.952 -7.950 12.825 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.415 -5.786 14.987 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.679 -6.459 13.930 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.411 -4.701 13.988 1.00 0.00 H new ATOM 108 N VAL A 29 6.044 -4.098 8.870 1.00 0.00 N ATOM 109 CA VAL A 29 6.447 -3.932 7.478 1.00 0.00 C ATOM 110 C VAL A 29 6.650 -2.445 7.170 1.00 0.00 C ATOM 111 O VAL A 29 7.529 -2.113 6.379 1.00 0.00 O ATOM 112 CB VAL A 29 5.393 -4.562 6.553 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.770 -4.392 5.075 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.223 -6.059 6.847 1.00 0.00 C ATOM 0 H VAL A 29 5.033 -4.081 9.004 1.00 0.00 H new ATOM 0 HA VAL A 29 7.394 -4.443 7.305 1.00 0.00 H new ATOM 0 HB VAL A 29 4.455 -4.042 6.747 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.003 -4.849 4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.846 -3.331 4.839 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.728 -4.876 4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.471 -6.478 6.178 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.173 -6.570 6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.904 -6.193 7.881 1.00 0.00 H new ATOM 124 N ARG A 30 5.839 -1.578 7.798 1.00 0.00 N ATOM 125 CA ARG A 30 5.778 -0.126 7.641 1.00 0.00 C ATOM 126 C ARG A 30 4.824 0.219 6.498 1.00 0.00 C ATOM 127 O ARG A 30 5.204 0.899 5.547 1.00 0.00 O ATOM 128 CB ARG A 30 7.157 0.540 7.477 1.00 0.00 C ATOM 129 CG ARG A 30 8.123 0.208 8.626 1.00 0.00 C ATOM 130 CD ARG A 30 9.572 0.450 8.205 1.00 0.00 C ATOM 131 NE ARG A 30 9.974 -0.521 7.180 1.00 0.00 N ATOM 132 CZ ARG A 30 11.195 -0.604 6.630 1.00 0.00 C ATOM 133 NH1 ARG A 30 12.174 0.233 7.004 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.436 -1.534 5.697 1.00 0.00 N ATOM 0 H ARG A 30 5.157 -1.906 8.482 1.00 0.00 H new ATOM 0 HA ARG A 30 5.389 0.291 8.570 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.599 0.220 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.028 1.621 7.418 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.885 0.821 9.495 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.996 -0.832 8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.681 1.463 7.818 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.228 0.367 9.071 1.00 0.00 H new ATOM 0 HE ARG A 30 9.269 -1.185 6.861 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.995 0.943 7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.098 0.160 6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.694 -2.172 5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.361 -1.604 5.274 1.00 0.00 H new ATOM 148 N HIS A 31 3.575 -0.256 6.597 1.00 0.00 N ATOM 149 CA HIS A 31 2.514 0.056 5.649 1.00 0.00 C ATOM 150 C HIS A 31 1.148 0.017 6.333 1.00 0.00 C ATOM 151 O HIS A 31 1.018 -0.513 7.435 1.00 0.00 O ATOM 152 CB HIS A 31 2.575 -0.870 4.425 1.00 0.00 C ATOM 153 CG HIS A 31 2.401 -2.348 4.688 1.00 0.00 C ATOM 154 ND1 HIS A 31 2.046 -2.872 5.921 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.514 -3.439 3.859 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.953 -4.206 5.782 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.230 -4.615 4.544 1.00 0.00 N ATOM 0 H HIS A 31 3.276 -0.875 7.350 1.00 0.00 H new ATOM 0 HA HIS A 31 2.666 1.072 5.285 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.805 -0.556 3.721 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.536 -0.722 3.933 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.787 -3.389 2.815 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.683 -4.874 6.587 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.233 -5.569 4.183 1.00 0.00 H new ATOM 165 N TRP A 32 0.133 0.564 5.660 1.00 0.00 N ATOM 166 CA TRP A 32 -1.252 0.514 6.106 1.00 0.00 C ATOM 167 C TRP A 32 -1.866 -0.839 5.747 1.00 0.00 C ATOM 168 O TRP A 32 -1.608 -1.368 4.667 1.00 0.00 O ATOM 169 CB TRP A 32 -2.039 1.662 5.470 1.00 0.00 C ATOM 170 CG TRP A 32 -1.666 3.018 5.984 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.855 3.906 5.367 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.044 3.636 7.248 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.703 5.029 6.156 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.411 4.910 7.336 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.846 3.241 8.340 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.564 5.747 8.450 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.006 4.073 9.463 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.367 5.323 9.521 1.00 0.00 C ATOM 0 H TRP A 32 0.257 1.060 4.778 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.292 0.628 7.189 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.885 1.639 4.391 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.103 1.499 5.644 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.395 3.759 4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.141 5.841 5.901 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.345 2.284 8.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.070 6.707 8.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.625 3.749 10.287 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.493 5.956 10.387 1.00 0.00 H new ATOM 189 N VAL A 33 -2.669 -1.392 6.664 1.00 0.00 N ATOM 190 CA VAL A 33 -3.330 -2.680 6.524 1.00 0.00 C ATOM 191 C VAL A 33 -4.775 -2.541 7.003 1.00 0.00 C ATOM 192 O VAL A 33 -5.013 -2.184 8.154 1.00 0.00 O ATOM 193 CB VAL A 33 -2.581 -3.746 7.345 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.293 -5.104 7.280 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.146 -3.923 6.840 1.00 0.00 C ATOM 0 H VAL A 33 -2.879 -0.934 7.551 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.325 -2.995 5.480 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.566 -3.395 8.377 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.739 -5.834 7.870 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.302 -5.005 7.680 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.345 -5.439 6.244 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.641 -4.682 7.438 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.164 -4.236 5.796 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.611 -2.977 6.926 1.00 0.00 H new