USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 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 Set 1.1: A 4 TYR OH : rot 30:sc= -0.0553 USER MOD Set 1.2: A 9 HIS : no HE2:sc= -0.103 X(o=-0.16,f=-0.4) USER MOD Single : A 1 ASP N :NH3+ 160:sc= 1.09 (180deg=0.776) USER MOD Single : A 6 HIS : no HD1:sc= -0.809 K(o=-0.81,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.897 -8.780 -3.290 1.00 1.34 N ATOM 2 CA ASP A 1 -4.239 -8.578 -4.594 1.00 0.30 C ATOM 3 C ASP A 1 -3.709 -7.154 -4.671 1.00 0.26 C ATOM 4 O ASP A 1 -4.400 -6.273 -5.173 1.00 0.36 O ATOM 5 CB ASP A 1 -5.202 -8.853 -5.759 1.00 1.79 C ATOM 6 CG ASP A 1 -5.641 -10.311 -5.765 1.00 2.37 C ATOM 7 OD1 ASP A 1 -5.937 -10.787 -4.647 1.00 2.60 O ATOM 8 OD2 ASP A 1 -5.634 -10.919 -6.853 1.00 3.30 O ATOM 0 H1 ASP A 1 -5.540 -9.595 -3.348 1.00 1.34 H new ATOM 0 H2 ASP A 1 -4.177 -8.959 -2.562 1.00 1.34 H new ATOM 0 H3 ASP A 1 -5.439 -7.929 -3.039 1.00 1.34 H new ATOM 0 HA ASP A 1 -3.413 -9.284 -4.680 1.00 0.30 H new ATOM 0 HB2 ASP A 1 -6.075 -8.206 -5.675 1.00 1.79 H new ATOM 0 HB3 ASP A 1 -4.715 -8.611 -6.704 1.00 1.79 H new ATOM 15 N ARG A 2 -2.499 -6.893 -4.163 1.00 0.22 N ATOM 16 CA ARG A 2 -1.844 -5.612 -4.378 1.00 0.26 C ATOM 17 C ARG A 2 -0.382 -5.894 -4.687 1.00 0.25 C ATOM 18 O ARG A 2 0.226 -6.728 -4.024 1.00 0.40 O ATOM 19 CB ARG A 2 -1.963 -4.691 -3.158 1.00 0.48 C ATOM 20 CG ARG A 2 -3.409 -4.353 -2.769 1.00 1.07 C ATOM 21 CD ARG A 2 -3.502 -2.947 -2.159 1.00 1.16 C ATOM 22 NE ARG A 2 -3.881 -1.947 -3.170 1.00 1.40 N ATOM 23 CZ ARG A 2 -3.949 -0.623 -2.973 1.00 2.16 C ATOM 24 NH1 ARG A 2 -3.566 -0.095 -1.810 1.00 3.08 N ATOM 25 NH2 ARG A 2 -4.409 0.169 -3.942 1.00 2.83 N ATOM 0 H ARG A 2 -1.961 -7.554 -3.603 1.00 0.22 H new ATOM 0 HA ARG A 2 -2.328 -5.092 -5.205 1.00 0.26 H new ATOM 0 HB2 ARG A 2 -1.470 -5.165 -2.309 1.00 0.48 H new ATOM 0 HB3 ARG A 2 -1.426 -3.764 -3.362 1.00 0.48 H new ATOM 0 HG2 ARG A 2 -4.050 -4.414 -3.649 1.00 1.07 H new ATOM 0 HG3 ARG A 2 -3.778 -5.088 -2.054 1.00 1.07 H new ATOM 0 HD2 ARG A 2 -4.235 -2.947 -1.352 1.00 1.16 H new ATOM 0 HD3 ARG A 2 -2.543 -2.676 -1.718 1.00 1.16 H new ATOM 0 HE ARG A 2 -4.112 -2.292 -4.102 1.00 1.40 H new ATOM 0 HH11 ARG A 2 -3.219 -0.699 -1.065 1.00 3.08 H new ATOM 0 HH12 ARG A 2 -3.620 0.913 -1.665 1.00 3.08 H new ATOM 0 HH21 ARG A 2 -4.708 -0.233 -4.830 1.00 2.83 H new ATOM 0 HH22 ARG A 2 -4.462 1.177 -3.795 1.00 2.83 H new ATOM 39 N VAL A 3 0.171 -5.202 -5.682 1.00 0.18 N ATOM 40 CA VAL A 3 1.586 -5.277 -6.031 1.00 0.15 C ATOM 41 C VAL A 3 2.403 -4.421 -5.067 1.00 0.14 C ATOM 42 O VAL A 3 3.612 -4.586 -4.944 1.00 0.17 O ATOM 43 CB VAL A 3 1.762 -4.854 -7.502 1.00 0.17 C ATOM 44 CG1 VAL A 3 3.222 -4.907 -7.960 1.00 0.22 C ATOM 45 CG2 VAL A 3 0.944 -5.786 -8.409 1.00 0.23 C ATOM 0 H VAL A 3 -0.360 -4.565 -6.276 1.00 0.18 H new ATOM 0 HA VAL A 3 1.955 -6.298 -5.934 1.00 0.15 H new ATOM 0 HB VAL A 3 1.416 -3.823 -7.575 1.00 0.17 H new ATOM 0 HG11 VAL A 3 3.287 -4.599 -9.004 1.00 0.22 H new ATOM 0 HG12 VAL A 3 3.821 -4.235 -7.345 1.00 0.22 H new ATOM 0 HG13 VAL A 3 3.599 -5.925 -7.858 1.00 0.22 H new ATOM 0 HG21 VAL A 3 1.070 -5.485 -9.449 1.00 0.23 H new ATOM 0 HG22 VAL A 3 1.291 -6.812 -8.284 1.00 0.23 H new ATOM 0 HG23 VAL A 3 -0.110 -5.724 -8.139 1.00 0.23 H new ATOM 55 N TYR A 4 1.739 -3.505 -4.370 1.00 0.13 N ATOM 56 CA TYR A 4 2.359 -2.565 -3.473 1.00 0.13 C ATOM 57 C TYR A 4 1.335 -2.290 -2.383 1.00 0.16 C ATOM 58 O TYR A 4 0.161 -2.062 -2.673 1.00 0.34 O ATOM 59 CB TYR A 4 2.711 -1.322 -4.291 1.00 0.13 C ATOM 60 CG TYR A 4 2.925 -0.045 -3.499 1.00 0.12 C ATOM 61 CD1 TYR A 4 3.846 -0.005 -2.434 1.00 1.88 C ATOM 62 CD2 TYR A 4 2.195 1.111 -3.833 1.00 1.85 C ATOM 63 CE1 TYR A 4 4.036 1.185 -1.711 1.00 1.85 C ATOM 64 CE2 TYR A 4 2.391 2.309 -3.126 1.00 1.90 C ATOM 65 CZ TYR A 4 3.321 2.351 -2.063 1.00 0.21 C ATOM 66 OH TYR A 4 3.540 3.514 -1.392 1.00 0.31 O ATOM 0 H TYR A 4 0.726 -3.402 -4.423 1.00 0.13 H new ATOM 0 HA TYR A 4 3.278 -2.923 -3.009 1.00 0.13 H new ATOM 0 HB2 TYR A 4 3.617 -1.530 -4.860 1.00 0.13 H new ATOM 0 HB3 TYR A 4 1.914 -1.149 -5.014 1.00 0.13 H new ATOM 0 HD1 TYR A 4 4.407 -0.890 -2.173 1.00 1.88 H new ATOM 0 HD2 TYR A 4 1.478 1.077 -4.640 1.00 1.85 H new ATOM 0 HE1 TYR A 4 4.730 1.208 -0.884 1.00 1.85 H new ATOM 0 HE2 TYR A 4 1.833 3.194 -3.394 1.00 1.90 H new ATOM 0 HH TYR A 4 4.466 3.538 -1.073 1.00 0.31 H new ATOM 76 N ILE A 5 1.780 -2.346 -1.133 1.00 0.09 N ATOM 77 CA ILE A 5 0.977 -2.026 0.030 1.00 0.07 C ATOM 78 C ILE A 5 1.651 -0.854 0.707 1.00 0.08 C ATOM 79 O ILE A 5 2.871 -0.714 0.657 1.00 0.14 O ATOM 80 CB ILE A 5 0.855 -3.258 0.959 1.00 0.10 C ATOM 81 CG1 ILE A 5 -0.451 -4.020 0.688 1.00 0.19 C ATOM 82 CG2 ILE A 5 0.995 -2.973 2.466 1.00 0.15 C ATOM 83 CD1 ILE A 5 -1.716 -3.226 1.034 1.00 0.16 C ATOM 0 H ILE A 5 2.734 -2.623 -0.900 1.00 0.09 H new ATOM 0 HA ILE A 5 -0.044 -1.758 -0.242 1.00 0.07 H new ATOM 0 HB ILE A 5 1.718 -3.873 0.703 1.00 0.10 H new ATOM 0 HG12 ILE A 5 -0.486 -4.299 -0.365 1.00 0.19 H new ATOM 0 HG13 ILE A 5 -0.446 -4.946 1.263 1.00 0.19 H new ATOM 0 HG21 ILE A 5 0.893 -3.904 3.023 1.00 0.15 H new ATOM 0 HG22 ILE A 5 1.974 -2.536 2.664 1.00 0.15 H new ATOM 0 HG23 ILE A 5 0.217 -2.276 2.778 1.00 0.15 H new ATOM 0 HD11 ILE A 5 -2.596 -3.831 0.815 1.00 0.16 H new ATOM 0 HD12 ILE A 5 -1.706 -2.969 2.093 1.00 0.16 H new ATOM 0 HD13 ILE A 5 -1.746 -2.313 0.440 1.00 0.16 H new ATOM 95 N HIS A 6 0.842 -0.053 1.391 1.00 0.07 N ATOM 96 CA HIS A 6 1.343 0.932 2.316 1.00 0.08 C ATOM 97 C HIS A 6 0.479 0.870 3.565 1.00 0.09 C ATOM 98 O HIS A 6 -0.741 0.759 3.457 1.00 0.11 O ATOM 99 CB HIS A 6 1.320 2.331 1.683 1.00 0.09 C ATOM 100 CG HIS A 6 -0.063 2.817 1.314 1.00 0.10 C ATOM 101 ND1 HIS A 6 -0.988 3.410 2.150 1.00 0.11 N ATOM 102 CD2 HIS A 6 -0.612 2.761 0.063 1.00 0.17 C ATOM 103 CE1 HIS A 6 -2.089 3.657 1.415 1.00 0.17 C ATOM 104 NE2 HIS A 6 -1.910 3.274 0.139 1.00 0.20 N ATOM 0 H HIS A 6 -0.175 -0.075 1.314 1.00 0.07 H new ATOM 0 HA HIS A 6 2.381 0.724 2.575 1.00 0.08 H new ATOM 0 HB2 HIS A 6 1.770 3.040 2.378 1.00 0.09 H new ATOM 0 HB3 HIS A 6 1.942 2.324 0.788 1.00 0.09 H new ATOM 0 HD2 HIS A 6 -0.128 2.386 -0.827 1.00 0.17 H new ATOM 0 HE1 HIS A 6 -2.994 4.103 1.799 1.00 0.17 H new ATOM 0 HE2 HIS A 6 -2.586 3.344 -0.622 1.00 0.20 H new ATOM 112 N PRO A 7 1.078 0.972 4.755 1.00 0.12 N ATOM 113 CA PRO A 7 0.333 1.255 5.965 1.00 0.15 C ATOM 114 C PRO A 7 -0.187 2.682 5.982 1.00 0.14 C ATOM 115 O PRO A 7 -1.120 3.012 6.706 1.00 0.16 O ATOM 116 CB PRO A 7 1.292 0.933 7.111 1.00 0.19 C ATOM 117 CG PRO A 7 2.675 1.178 6.504 1.00 0.18 C ATOM 118 CD PRO A 7 2.504 0.893 5.012 1.00 0.14 C ATOM 0 HA PRO A 7 -0.571 0.652 6.049 1.00 0.15 H new ATOM 0 HB2 PRO A 7 1.114 1.574 7.974 1.00 0.19 H new ATOM 0 HB3 PRO A 7 1.180 -0.097 7.450 1.00 0.19 H new ATOM 0 HG2 PRO A 7 3.006 2.202 6.675 1.00 0.18 H new ATOM 0 HG3 PRO A 7 3.424 0.522 6.949 1.00 0.18 H new ATOM 0 HD2 PRO A 7 3.051 1.619 4.410 1.00 0.14 H new ATOM 0 HD3 PRO A 7 2.894 -0.092 4.755 1.00 0.14 H new ATOM 126 N PHE A 8 0.429 3.527 5.170 1.00 0.11 N ATOM 127 CA PHE A 8 0.240 4.955 5.200 1.00 0.11 C ATOM 128 C PHE A 8 0.970 5.504 3.979 1.00 0.10 C ATOM 129 O PHE A 8 2.163 5.269 3.816 1.00 0.13 O ATOM 130 CB PHE A 8 0.826 5.476 6.515 1.00 0.13 C ATOM 131 CG PHE A 8 1.068 6.972 6.545 1.00 0.15 C ATOM 132 CD1 PHE A 8 -0.002 7.850 6.797 1.00 1.91 C ATOM 133 CD2 PHE A 8 2.352 7.489 6.296 1.00 1.82 C ATOM 134 CE1 PHE A 8 0.208 9.240 6.787 1.00 1.91 C ATOM 135 CE2 PHE A 8 2.564 8.879 6.294 1.00 1.82 C ATOM 136 CZ PHE A 8 1.490 9.754 6.531 1.00 0.24 C ATOM 0 H PHE A 8 1.090 3.223 4.456 1.00 0.11 H new ATOM 0 HA PHE A 8 -0.805 5.261 5.161 1.00 0.11 H new ATOM 0 HB2 PHE A 8 0.150 5.213 7.329 1.00 0.13 H new ATOM 0 HB3 PHE A 8 1.769 4.964 6.706 1.00 0.13 H new ATOM 0 HD1 PHE A 8 -0.987 7.455 6.999 1.00 1.91 H new ATOM 0 HD2 PHE A 8 3.176 6.817 6.106 1.00 1.82 H new ATOM 0 HE1 PHE A 8 -0.616 9.912 6.976 1.00 1.91 H new ATOM 0 HE2 PHE A 8 3.552 9.274 6.110 1.00 1.82 H new ATOM 0 HZ PHE A 8 1.650 10.822 6.516 1.00 0.24 H new ATOM 146 N HIS A 9 0.227 6.159 3.092 1.00 0.09 N ATOM 147 CA HIS A 9 0.735 6.836 1.910 1.00 0.12 C ATOM 148 C HIS A 9 -0.291 7.928 1.634 1.00 0.13 C ATOM 149 O HIS A 9 -1.020 7.890 0.642 1.00 0.27 O ATOM 150 CB HIS A 9 0.878 5.855 0.747 1.00 0.20 C ATOM 151 CG HIS A 9 1.451 6.459 -0.504 1.00 0.27 C ATOM 152 ND1 HIS A 9 0.729 7.103 -1.479 1.00 1.57 N ATOM 153 CD2 HIS A 9 2.755 6.402 -0.911 1.00 1.69 C ATOM 154 CE1 HIS A 9 1.579 7.395 -2.479 1.00 1.03 C ATOM 155 NE2 HIS A 9 2.820 6.970 -2.186 1.00 1.06 N ATOM 0 H HIS A 9 -0.786 6.234 3.184 1.00 0.09 H new ATOM 0 HA HIS A 9 1.732 7.255 2.048 1.00 0.12 H new ATOM 0 HB2 HIS A 9 1.514 5.027 1.061 1.00 0.20 H new ATOM 0 HB3 HIS A 9 -0.102 5.435 0.518 1.00 0.20 H new ATOM 0 HD1 HIS A 9 -0.267 7.320 -1.450 1.00 1.57 H new ATOM 0 HD2 HIS A 9 3.583 5.993 -0.350 1.00 1.69 H new ATOM 0 HE1 HIS A 9 1.303 7.901 -3.392 1.00 1.03 H new ATOM 163 N LEU A 10 -0.423 8.830 2.607 1.00 0.12 N ATOM 164 CA LEU A 10 -1.457 9.842 2.668 1.00 0.18 C ATOM 165 C LEU A 10 -0.749 11.158 2.949 1.00 0.28 C ATOM 166 O LEU A 10 -1.304 12.201 2.551 1.00 1.45 O ATOM 167 CB LEU A 10 -2.447 9.549 3.806 1.00 0.41 C ATOM 168 CG LEU A 10 -3.269 8.267 3.625 1.00 0.63 C ATOM 169 CD1 LEU A 10 -3.747 7.773 4.992 1.00 0.98 C ATOM 170 CD2 LEU A 10 -4.484 8.509 2.729 1.00 0.81 C ATOM 171 OXT LEU A 10 0.323 11.077 3.592 1.00 1.35 O ATOM 0 H LEU A 10 0.216 8.870 3.401 1.00 0.12 H new ATOM 0 HA LEU A 10 -2.022 9.867 1.736 1.00 0.18 H new ATOM 0 HB2 LEU A 10 -1.893 9.480 4.742 1.00 0.41 H new ATOM 0 HB3 LEU A 10 -3.131 10.393 3.901 1.00 0.41 H new ATOM 0 HG LEU A 10 -2.633 7.519 3.151 1.00 0.63 H new ATOM 0 HD11 LEU A 10 -4.332 6.862 4.866 1.00 0.98 H new ATOM 0 HD12 LEU A 10 -2.885 7.566 5.626 1.00 0.98 H new ATOM 0 HD13 LEU A 10 -4.366 8.539 5.460 1.00 0.98 H new ATOM 0 HD21 LEU A 10 -5.046 7.582 2.620 1.00 0.81 H new ATOM 0 HD22 LEU A 10 -5.122 9.270 3.179 1.00 0.81 H new ATOM 0 HD23 LEU A 10 -4.151 8.849 1.748 1.00 0.81 H new TER 183 LEU A 10