USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 1 GLU N :NH3+ 138:sc= 0.00649 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.633 K(o=-0.63,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.110 -2.678 -0.019 1.00 50.01 N ATOM 2 CA GLU A 1 2.928 -2.422 -1.181 1.00 23.41 C ATOM 3 C GLU A 1 2.835 -3.589 -2.175 1.00 71.44 C ATOM 4 O GLU A 1 2.844 -4.763 -1.791 1.00 10.32 O ATOM 5 CB GLU A 1 4.392 -2.147 -0.776 1.00 21.32 C ATOM 6 CG GLU A 1 5.324 -1.820 -1.944 1.00 20.02 C ATOM 7 CD GLU A 1 4.912 -0.572 -2.719 1.00 74.43 C ATOM 8 OE1 GLU A 1 5.672 0.420 -2.727 1.00 32.23 O ATOM 9 OE2 GLU A 1 3.824 -0.568 -3.332 1.00 11.34 O ATOM 0 H1 GLU A 1 2.625 -2.391 0.838 1.00 50.01 H new ATOM 0 H2 GLU A 1 1.226 -2.135 -0.090 1.00 50.01 H new ATOM 0 H3 GLU A 1 1.890 -3.693 0.034 1.00 50.01 H new ATOM 0 HA GLU A 1 2.549 -1.528 -1.676 1.00 23.41 H new ATOM 0 HB2 GLU A 1 4.410 -1.317 -0.070 1.00 21.32 H new ATOM 0 HB3 GLU A 1 4.780 -3.020 -0.251 1.00 21.32 H new ATOM 0 HG2 GLU A 1 6.337 -1.684 -1.564 1.00 20.02 H new ATOM 0 HG3 GLU A 1 5.351 -2.670 -2.626 1.00 20.02 H new ATOM 16 N CYS A 2 2.748 -3.256 -3.422 1.00 60.32 N ATOM 17 CA CYS A 2 2.645 -4.207 -4.484 1.00 54.33 C ATOM 18 C CYS A 2 3.561 -3.759 -5.594 1.00 32.43 C ATOM 19 O CYS A 2 4.170 -2.697 -5.495 1.00 72.00 O ATOM 20 CB CYS A 2 1.188 -4.337 -4.975 1.00 31.35 C ATOM 21 SG CYS A 2 0.011 -4.951 -3.703 1.00 54.13 S ATOM 0 H CYS A 2 2.746 -2.287 -3.740 1.00 60.32 H new ATOM 0 HA CYS A 2 2.943 -5.195 -4.133 1.00 54.33 H new ATOM 0 HB2 CYS A 2 0.848 -3.363 -5.328 1.00 31.35 H new ATOM 0 HB3 CYS A 2 1.164 -5.012 -5.831 1.00 31.35 H new ATOM 26 N CYS A 3 3.705 -4.542 -6.614 1.00 71.41 N ATOM 27 CA CYS A 3 4.569 -4.164 -7.690 1.00 2.33 C ATOM 28 C CYS A 3 3.787 -4.113 -8.975 1.00 52.14 C ATOM 29 O CYS A 3 3.025 -5.022 -9.273 1.00 52.21 O ATOM 30 CB CYS A 3 5.780 -5.109 -7.773 1.00 1.35 C ATOM 31 SG CYS A 3 5.352 -6.880 -7.743 1.00 23.43 S ATOM 0 H CYS A 3 3.240 -5.443 -6.727 1.00 71.41 H new ATOM 0 HA CYS A 3 4.966 -3.166 -7.506 1.00 2.33 H new ATOM 0 HB2 CYS A 3 6.331 -4.896 -8.689 1.00 1.35 H new ATOM 0 HB3 CYS A 3 6.451 -4.895 -6.941 1.00 1.35 H new ATOM 36 N HIS A 4 3.944 -3.030 -9.707 1.00 75.44 N ATOM 37 CA HIS A 4 3.260 -2.806 -10.987 1.00 71.45 C ATOM 38 C HIS A 4 3.775 -3.809 -12.030 1.00 73.00 C ATOM 39 O HIS A 4 3.130 -4.083 -13.041 1.00 12.45 O ATOM 40 CB HIS A 4 3.518 -1.360 -11.449 1.00 52.12 C ATOM 41 CG HIS A 4 2.773 -0.943 -12.686 1.00 43.44 C ATOM 42 ND1 HIS A 4 3.359 -0.862 -13.925 1.00 4.31 N ATOM 43 CD2 HIS A 4 1.496 -0.540 -12.852 1.00 24.13 C ATOM 44 CE1 HIS A 4 2.481 -0.426 -14.799 1.00 15.43 C ATOM 45 NE2 HIS A 4 1.338 -0.222 -14.173 1.00 21.22 N ATOM 0 H HIS A 4 4.558 -2.262 -9.435 1.00 75.44 H new ATOM 0 HA HIS A 4 2.187 -2.954 -10.868 1.00 71.45 H new ATOM 0 HB2 HIS A 4 3.251 -0.683 -10.638 1.00 52.12 H new ATOM 0 HB3 HIS A 4 4.586 -1.238 -11.628 1.00 52.12 H new ATOM 0 HD2 HIS A 4 0.739 -0.480 -12.084 1.00 24.13 H new ATOM 0 HE1 HIS A 4 2.664 -0.262 -15.851 1.00 15.43 H new ATOM 0 HE2 HIS A 4 0.478 0.117 -14.603 1.00 21.22 H new ATOM 54 N ARG A 5 4.949 -4.317 -11.755 1.00 4.32 N ATOM 55 CA ARG A 5 5.621 -5.328 -12.543 1.00 45.41 C ATOM 56 C ARG A 5 4.796 -6.630 -12.611 1.00 52.43 C ATOM 57 O ARG A 5 4.724 -7.279 -13.669 1.00 23.13 O ATOM 58 CB ARG A 5 6.974 -5.597 -11.874 1.00 51.23 C ATOM 59 CG ARG A 5 7.844 -6.667 -12.497 1.00 63.45 C ATOM 60 CD ARG A 5 9.117 -6.825 -11.682 1.00 51.41 C ATOM 61 NE ARG A 5 10.030 -7.836 -12.226 1.00 5.45 N ATOM 62 CZ ARG A 5 11.344 -7.908 -11.935 1.00 54.34 C ATOM 63 NH1 ARG A 5 11.881 -7.059 -11.063 1.00 1.11 N ATOM 64 NH2 ARG A 5 12.109 -8.843 -12.484 1.00 31.33 N ATOM 0 H ARG A 5 5.490 -4.027 -10.940 1.00 4.32 H new ATOM 0 HA ARG A 5 5.748 -4.977 -13.567 1.00 45.41 H new ATOM 0 HB2 ARG A 5 7.538 -4.665 -11.863 1.00 51.23 H new ATOM 0 HB3 ARG A 5 6.790 -5.871 -10.835 1.00 51.23 H new ATOM 0 HG2 ARG A 5 7.304 -7.613 -12.535 1.00 63.45 H new ATOM 0 HG3 ARG A 5 8.089 -6.399 -13.525 1.00 63.45 H new ATOM 0 HD2 ARG A 5 9.633 -5.866 -11.636 1.00 51.41 H new ATOM 0 HD3 ARG A 5 8.855 -7.095 -10.659 1.00 51.41 H new ATOM 0 HE ARG A 5 9.645 -8.530 -12.867 1.00 5.45 H new ATOM 0 HH11 ARG A 5 11.298 -6.353 -10.614 1.00 1.11 H new ATOM 0 HH12 ARG A 5 12.876 -7.114 -10.844 1.00 1.11 H new ATOM 0 HH21 ARG A 5 11.704 -9.517 -13.134 1.00 31.33 H new ATOM 0 HH22 ARG A 5 13.102 -8.888 -12.256 1.00 31.33 H new ATOM 78 N GLN A 6 4.143 -6.969 -11.509 1.00 2.53 N ATOM 79 CA GLN A 6 3.449 -8.244 -11.372 1.00 64.42 C ATOM 80 C GLN A 6 1.997 -8.044 -10.963 1.00 2.14 C ATOM 81 O GLN A 6 1.509 -6.915 -10.853 1.00 4.13 O ATOM 82 CB GLN A 6 4.167 -9.102 -10.310 1.00 11.41 C ATOM 83 CG GLN A 6 5.608 -9.473 -10.651 1.00 12.33 C ATOM 84 CD GLN A 6 5.728 -10.467 -11.797 1.00 64.43 C ATOM 85 OE1 GLN A 6 4.889 -10.526 -12.692 1.00 33.02 O ATOM 86 NE2 GLN A 6 6.771 -11.236 -11.785 1.00 60.41 N ATOM 0 H GLN A 6 4.079 -6.370 -10.686 1.00 2.53 H new ATOM 0 HA GLN A 6 3.463 -8.747 -12.339 1.00 64.42 H new ATOM 0 HB2 GLN A 6 4.160 -8.562 -9.363 1.00 11.41 H new ATOM 0 HB3 GLN A 6 3.597 -10.019 -10.159 1.00 11.41 H new ATOM 0 HG2 GLN A 6 6.156 -8.567 -10.909 1.00 12.33 H new ATOM 0 HG3 GLN A 6 6.085 -9.893 -9.766 1.00 12.33 H new ATOM 0 HE21 GLN A 6 7.450 -11.163 -11.027 1.00 60.41 H new ATOM 0 HE22 GLN A 6 6.913 -11.915 -12.533 1.00 60.41 H new ATOM 95 N LEU A 7 1.294 -9.145 -10.785 1.00 11.02 N ATOM 96 CA LEU A 7 -0.075 -9.128 -10.282 1.00 75.02 C ATOM 97 C LEU A 7 0.007 -9.431 -8.800 1.00 1.30 C ATOM 98 O LEU A 7 -0.900 -9.135 -8.007 1.00 32.02 O ATOM 99 CB LEU A 7 -0.904 -10.204 -10.979 1.00 71.41 C ATOM 100 CG LEU A 7 -2.422 -10.163 -10.745 1.00 0.55 C ATOM 101 CD1 LEU A 7 -3.018 -8.864 -11.267 1.00 23.13 C ATOM 102 CD2 LEU A 7 -3.096 -11.356 -11.403 1.00 33.20 C ATOM 0 H LEU A 7 1.651 -10.079 -10.984 1.00 11.02 H new ATOM 0 HA LEU A 7 -0.548 -8.164 -10.468 1.00 75.02 H new ATOM 0 HB2 LEU A 7 -0.723 -10.132 -12.051 1.00 71.41 H new ATOM 0 HB3 LEU A 7 -0.536 -11.179 -10.658 1.00 71.41 H new ATOM 0 HG LEU A 7 -2.599 -10.212 -9.671 1.00 0.55 H new ATOM 0 HD11 LEU A 7 -4.093 -8.860 -11.089 1.00 23.13 H new ATOM 0 HD12 LEU A 7 -2.561 -8.020 -10.749 1.00 23.13 H new ATOM 0 HD13 LEU A 7 -2.827 -8.780 -12.337 1.00 23.13 H new ATOM 0 HD21 LEU A 7 -4.171 -11.310 -11.227 1.00 33.20 H new ATOM 0 HD22 LEU A 7 -2.903 -11.337 -12.476 1.00 33.20 H new ATOM 0 HD23 LEU A 7 -2.698 -12.278 -10.979 1.00 33.20 H new ATOM 114 N LEU A 8 1.101 -10.057 -8.456 1.00 43.45 N ATOM 115 CA LEU A 8 1.466 -10.356 -7.112 1.00 63.11 C ATOM 116 C LEU A 8 2.019 -9.076 -6.471 1.00 72.05 C ATOM 117 O LEU A 8 2.323 -8.099 -7.168 1.00 31.30 O ATOM 118 CB LEU A 8 2.516 -11.485 -7.093 1.00 32.30 C ATOM 119 CG LEU A 8 2.945 -12.019 -5.716 1.00 23.41 C ATOM 120 CD1 LEU A 8 1.759 -12.613 -4.969 1.00 51.50 C ATOM 121 CD2 LEU A 8 4.050 -13.049 -5.869 1.00 34.12 C ATOM 0 H LEU A 8 1.785 -10.383 -9.139 1.00 43.45 H new ATOM 0 HA LEU A 8 0.600 -10.700 -6.546 1.00 63.11 H new ATOM 0 HB2 LEU A 8 2.125 -12.321 -7.673 1.00 32.30 H new ATOM 0 HB3 LEU A 8 3.407 -11.128 -7.610 1.00 32.30 H new ATOM 0 HG LEU A 8 3.328 -11.183 -5.130 1.00 23.41 H new ATOM 0 HD11 LEU A 8 2.089 -12.984 -3.998 1.00 51.50 H new ATOM 0 HD12 LEU A 8 0.998 -11.846 -4.825 1.00 51.50 H new ATOM 0 HD13 LEU A 8 1.339 -13.436 -5.548 1.00 51.50 H new ATOM 0 HD21 LEU A 8 4.343 -13.417 -4.886 1.00 34.12 H new ATOM 0 HD22 LEU A 8 3.691 -13.880 -6.476 1.00 34.12 H new ATOM 0 HD23 LEU A 8 4.911 -12.590 -6.355 1.00 34.12 H new ATOM 133 N CYS A 9 2.137 -9.053 -5.189 1.00 14.52 N ATOM 134 CA CYS A 9 2.621 -7.884 -4.537 1.00 1.25 C ATOM 135 C CYS A 9 4.036 -8.101 -4.050 1.00 15.52 C ATOM 136 O CYS A 9 4.330 -9.054 -3.342 1.00 44.41 O ATOM 137 CB CYS A 9 1.693 -7.484 -3.384 1.00 52.23 C ATOM 138 SG CYS A 9 0.015 -6.978 -3.927 1.00 70.42 S ATOM 0 H CYS A 9 1.905 -9.830 -4.570 1.00 14.52 H new ATOM 0 HA CYS A 9 2.632 -7.064 -5.255 1.00 1.25 H new ATOM 0 HB2 CYS A 9 1.604 -8.323 -2.694 1.00 52.23 H new ATOM 0 HB3 CYS A 9 2.149 -6.663 -2.831 1.00 52.23 H new ATOM 143 N CYS A 10 4.903 -7.215 -4.453 1.00 22.11 N ATOM 144 CA CYS A 10 6.282 -7.255 -4.078 1.00 62.24 C ATOM 145 C CYS A 10 6.418 -6.322 -2.909 1.00 1.32 C ATOM 146 O CYS A 10 6.243 -5.104 -3.037 1.00 14.04 O ATOM 147 CB CYS A 10 7.152 -6.793 -5.257 1.00 71.44 C ATOM 148 SG CYS A 10 6.924 -7.768 -6.796 1.00 43.25 S ATOM 0 H CYS A 10 4.663 -6.432 -5.062 1.00 22.11 H new ATOM 0 HA CYS A 10 6.608 -8.261 -3.812 1.00 62.24 H new ATOM 0 HB2 CYS A 10 6.931 -5.747 -5.468 1.00 71.44 H new ATOM 0 HB3 CYS A 10 8.200 -6.844 -4.961 1.00 71.44 H new ATOM 153 N LEU A 11 6.660 -6.903 -1.773 1.00 53.41 N ATOM 154 CA LEU A 11 6.614 -6.205 -0.523 1.00 51.40 C ATOM 155 C LEU A 11 7.919 -5.527 -0.156 1.00 55.33 C ATOM 156 O LEU A 11 9.013 -5.913 -0.600 1.00 71.21 O ATOM 157 CB LEU A 11 6.246 -7.187 0.595 1.00 21.44 C ATOM 158 CG LEU A 11 4.912 -7.918 0.461 1.00 32.10 C ATOM 159 CD1 LEU A 11 4.768 -8.937 1.574 1.00 2.02 C ATOM 160 CD2 LEU A 11 3.753 -6.934 0.502 1.00 2.43 C ATOM 0 H LEU A 11 6.899 -7.891 -1.687 1.00 53.41 H new ATOM 0 HA LEU A 11 5.863 -5.423 -0.637 1.00 51.40 H new ATOM 0 HB2 LEU A 11 7.037 -7.934 0.664 1.00 21.44 H new ATOM 0 HB3 LEU A 11 6.240 -6.641 1.538 1.00 21.44 H new ATOM 0 HG LEU A 11 4.893 -8.431 -0.500 1.00 32.10 H new ATOM 0 HD11 LEU A 11 3.814 -9.455 1.472 1.00 2.02 H new ATOM 0 HD12 LEU A 11 5.582 -9.660 1.513 1.00 2.02 H new ATOM 0 HD13 LEU A 11 4.805 -8.430 2.538 1.00 2.02 H new ATOM 0 HD21 LEU A 11 2.812 -7.476 0.405 1.00 2.43 H new ATOM 0 HD22 LEU A 11 3.766 -6.396 1.450 1.00 2.43 H new ATOM 0 HD23 LEU A 11 3.849 -6.224 -0.319 1.00 2.43 H new ATOM 172 N ARG A 12 7.768 -4.511 0.634 1.00 14.11 N ATOM 173 CA ARG A 12 8.819 -3.849 1.322 1.00 55.34 C ATOM 174 C ARG A 12 8.234 -3.505 2.640 1.00 75.14 C ATOM 175 O ARG A 12 7.101 -3.015 2.685 1.00 54.00 O ATOM 176 CB ARG A 12 9.269 -2.549 0.655 1.00 43.13 C ATOM 177 CG ARG A 12 10.464 -1.958 1.400 1.00 42.14 C ATOM 178 CD ARG A 12 10.982 -0.693 0.794 1.00 3.34 C ATOM 179 NE ARG A 12 10.086 0.471 0.997 1.00 65.33 N ATOM 180 CZ ARG A 12 10.497 1.761 1.031 1.00 23.11 C ATOM 181 NH1 ARG A 12 11.789 2.058 1.151 1.00 35.51 N ATOM 182 NH2 ARG A 12 9.602 2.745 0.989 1.00 55.21 N ATOM 0 H ARG A 12 6.853 -4.102 0.823 1.00 14.11 H new ATOM 0 HA ARG A 12 9.698 -4.493 1.355 1.00 55.34 H new ATOM 0 HB2 ARG A 12 9.537 -2.739 -0.384 1.00 43.13 H new ATOM 0 HB3 ARG A 12 8.447 -1.833 0.646 1.00 43.13 H new ATOM 0 HG2 ARG A 12 10.178 -1.765 2.434 1.00 42.14 H new ATOM 0 HG3 ARG A 12 11.267 -2.695 1.424 1.00 42.14 H new ATOM 0 HD2 ARG A 12 11.959 -0.468 1.222 1.00 3.34 H new ATOM 0 HD3 ARG A 12 11.130 -0.846 -0.275 1.00 3.34 H new ATOM 0 HE ARG A 12 9.090 0.287 1.120 1.00 65.33 H new ATOM 0 HH11 ARG A 12 12.480 1.311 1.218 1.00 35.51 H new ATOM 0 HH12 ARG A 12 12.088 3.033 1.176 1.00 35.51 H new ATOM 0 HH21 ARG A 12 8.607 2.527 0.931 1.00 55.21 H new ATOM 0 HH22 ARG A 12 9.911 3.717 1.015 1.00 55.21 H new ATOM 196 N PHE A 13 8.908 -3.793 3.700 1.00 71.51 N ATOM 197 CA PHE A 13 8.421 -3.397 4.983 1.00 31.13 C ATOM 198 C PHE A 13 8.917 -2.001 5.238 1.00 11.32 C ATOM 199 O PHE A 13 10.028 -1.789 5.736 1.00 22.44 O ATOM 200 CB PHE A 13 8.826 -4.381 6.079 1.00 24.12 C ATOM 201 CG PHE A 13 8.299 -5.773 5.845 1.00 70.52 C ATOM 202 CD1 PHE A 13 6.978 -6.078 6.119 1.00 74.35 C ATOM 203 CD2 PHE A 13 9.121 -6.770 5.349 1.00 74.24 C ATOM 204 CE1 PHE A 13 6.489 -7.347 5.901 1.00 23.31 C ATOM 205 CE2 PHE A 13 8.637 -8.042 5.130 1.00 5.54 C ATOM 206 CZ PHE A 13 7.319 -8.330 5.407 1.00 61.02 C ATOM 0 H PHE A 13 9.794 -4.299 3.708 1.00 71.51 H new ATOM 0 HA PHE A 13 7.331 -3.405 4.996 1.00 31.13 H new ATOM 0 HB2 PHE A 13 9.913 -4.416 6.144 1.00 24.12 H new ATOM 0 HB3 PHE A 13 8.461 -4.017 7.039 1.00 24.12 H new ATOM 0 HD1 PHE A 13 6.323 -5.313 6.508 1.00 74.35 H new ATOM 0 HD2 PHE A 13 10.155 -6.548 5.131 1.00 74.24 H new ATOM 0 HE1 PHE A 13 5.455 -7.572 6.117 1.00 23.31 H new ATOM 0 HE2 PHE A 13 9.289 -8.810 4.742 1.00 5.54 H new ATOM 0 HZ PHE A 13 6.936 -9.325 5.237 1.00 61.02 H new ATOM 216 N VAL A 14 8.119 -1.059 4.791 1.00 42.01 N ATOM 217 CA VAL A 14 8.445 0.344 4.799 1.00 53.00 C ATOM 218 C VAL A 14 8.523 0.855 6.226 1.00 64.32 C ATOM 219 O VAL A 14 7.497 1.138 6.856 1.00 2.54 O ATOM 220 CB VAL A 14 7.384 1.152 4.016 1.00 41.40 C ATOM 221 CG1 VAL A 14 7.764 2.625 3.918 1.00 70.12 C ATOM 222 CG2 VAL A 14 7.178 0.553 2.642 1.00 44.53 C ATOM 0 H VAL A 14 7.198 -1.256 4.400 1.00 42.01 H new ATOM 0 HA VAL A 14 9.414 0.473 4.317 1.00 53.00 H new ATOM 0 HB VAL A 14 6.444 1.096 4.564 1.00 41.40 H new ATOM 0 HG11 VAL A 14 6.996 3.163 3.362 1.00 70.12 H new ATOM 0 HG12 VAL A 14 7.848 3.046 4.920 1.00 70.12 H new ATOM 0 HG13 VAL A 14 8.720 2.721 3.403 1.00 70.12 H new ATOM 0 HG21 VAL A 14 6.429 1.131 2.102 1.00 44.53 H new ATOM 0 HG22 VAL A 14 8.119 0.573 2.091 1.00 44.53 H new ATOM 0 HG23 VAL A 14 6.838 -0.478 2.742 1.00 44.53 H new HETATM 232 N NH2 A 15 9.708 0.924 6.745 1.00 45.41 N TER 235 NH2 A 15