USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 1 TRP N :NH3+ 143:sc= 0.345 (180deg=-1.83!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -5.040 3.913 0.196 1.00 0.00 N ATOM 2 CA TRP A 1 -4.968 2.693 1.048 1.00 0.00 C ATOM 3 C TRP A 1 -3.868 2.865 2.085 1.00 0.00 C ATOM 4 O TRP A 1 -3.728 3.918 2.706 1.00 0.00 O ATOM 5 CB TRP A 1 -4.631 1.474 0.183 1.00 0.00 C ATOM 6 CG TRP A 1 -5.558 1.394 -0.973 1.00 0.00 C ATOM 7 CD1 TRP A 1 -6.511 0.457 -1.137 1.00 0.00 C ATOM 8 CD2 TRP A 1 -5.621 2.258 -2.128 1.00 0.00 C ATOM 9 NE1 TRP A 1 -7.175 0.702 -2.328 1.00 0.00 N ATOM 10 CE2 TRP A 1 -6.657 1.807 -2.977 1.00 0.00 C ATOM 11 CE3 TRP A 1 -4.886 3.383 -2.513 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -6.951 2.459 -4.175 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -5.171 4.038 -3.708 1.00 0.00 C ATOM 14 CH2 TRP A 1 -6.203 3.583 -4.543 1.00 0.00 C ATOM 0 H1 TRP A 1 -5.254 3.640 -0.784 1.00 0.00 H new ATOM 0 H2 TRP A 1 -5.789 4.541 0.552 1.00 0.00 H new ATOM 0 H3 TRP A 1 -4.128 4.411 0.225 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.931 2.546 1.538 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -3.602 1.543 -0.171 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -4.703 0.565 0.780 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -6.723 -0.352 -0.453 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -7.948 0.138 -2.681 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -4.091 3.747 -1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.747 2.100 -4.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.593 4.904 -3.995 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -6.419 4.099 -5.467 1.00 0.00 H new ATOM 27 N TRP A 2 -3.082 1.809 2.237 1.00 0.00 N ATOM 28 CA TRP A 2 -1.965 1.799 3.163 1.00 0.00 C ATOM 29 C TRP A 2 -0.988 0.716 2.742 1.00 0.00 C ATOM 30 O TRP A 2 0.226 0.913 2.770 1.00 0.00 O ATOM 31 CB TRP A 2 -2.440 1.536 4.580 1.00 0.00 C ATOM 32 CG TRP A 2 -2.999 0.174 4.633 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.297 -0.142 4.507 1.00 0.00 C ATOM 34 CD2 TRP A 2 -2.281 -1.058 4.795 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.425 -1.518 4.602 1.00 0.00 N ATOM 36 CE2 TRP A 2 -3.198 -2.127 4.785 1.00 0.00 C ATOM 37 CE3 TRP A 2 -0.927 -1.330 4.956 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -2.773 -3.446 4.935 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -0.485 -2.652 5.106 1.00 0.00 C ATOM 40 CH2 TRP A 2 -1.410 -3.710 5.098 1.00 0.00 C ATOM 0 H TRP A 2 -3.203 0.937 1.721 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.478 2.774 3.143 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.613 1.635 5.283 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.194 2.268 4.870 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.105 0.558 4.357 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.312 -2.018 4.544 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.213 -0.520 4.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.489 -4.255 4.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.568 -2.858 5.228 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.068 -4.727 5.218 1.00 0.00 H new ATOM 51 N TRP A 3 -1.529 -0.427 2.323 1.00 0.00 N ATOM 52 CA TRP A 3 -0.683 -1.517 1.871 1.00 0.00 C ATOM 53 C TRP A 3 -0.041 -1.133 0.551 1.00 0.00 C ATOM 54 O TRP A 3 1.077 -1.542 0.245 1.00 0.00 O ATOM 55 CB TRP A 3 -1.473 -2.801 1.686 1.00 0.00 C ATOM 56 CG TRP A 3 -2.668 -2.514 0.889 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.770 -1.921 1.351 1.00 0.00 C ATOM 58 CD2 TRP A 3 -2.882 -2.787 -0.500 1.00 0.00 C ATOM 59 NE1 TRP A 3 -4.681 -1.826 0.318 1.00 0.00 N ATOM 60 CE2 TRP A 3 -4.172 -2.350 -0.856 1.00 0.00 C ATOM 61 CE3 TRP A 3 -2.078 -3.375 -1.468 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -4.655 -2.496 -2.155 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -2.545 -3.523 -2.773 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.834 -3.086 -3.124 1.00 0.00 C ATOM 0 H TRP A 3 -2.531 -0.616 2.289 1.00 0.00 H new ATOM 0 HA TRP A 3 0.077 -1.694 2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.860 -3.552 1.188 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.756 -3.212 2.655 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.924 -1.574 2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.612 -1.420 0.409 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.088 -3.719 -1.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.649 -2.159 -2.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.911 -3.977 -3.520 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.190 -3.205 -4.137 1.00 0.00 H new ATOM 75 N LEU A 4 -0.757 -0.321 -0.221 1.00 0.00 N ATOM 76 CA LEU A 4 -0.245 0.133 -1.505 1.00 0.00 C ATOM 77 C LEU A 4 1.061 0.880 -1.278 1.00 0.00 C ATOM 78 O LEU A 4 2.073 0.613 -1.914 1.00 0.00 O ATOM 79 CB LEU A 4 -1.272 1.075 -2.169 1.00 0.00 C ATOM 80 CG LEU A 4 -1.699 0.584 -3.571 1.00 0.00 C ATOM 81 CD1 LEU A 4 -1.760 -0.938 -3.633 1.00 0.00 C ATOM 82 CD2 LEU A 4 -3.093 1.124 -3.867 1.00 0.00 C ATOM 0 H LEU A 4 -1.684 0.032 0.019 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.073 -0.723 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.152 1.156 -1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.845 2.074 -2.251 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.966 0.936 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.063 -1.250 -4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.777 -1.351 -3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.483 -1.303 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.412 0.787 -4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.792 0.758 -3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.074 2.214 -3.844 1.00 0.00 H new ATOM 94 N ARG A 5 1.029 1.822 -0.359 1.00 0.00 N ATOM 95 CA ARG A 5 2.211 2.605 -0.062 1.00 0.00 C ATOM 96 C ARG A 5 3.275 1.751 0.632 1.00 0.00 C ATOM 97 O ARG A 5 4.470 1.933 0.403 1.00 0.00 O ATOM 98 CB ARG A 5 1.809 3.803 0.809 1.00 0.00 C ATOM 99 CG ARG A 5 2.143 3.540 2.286 1.00 0.00 C ATOM 100 CD ARG A 5 1.410 4.549 3.178 1.00 0.00 C ATOM 101 NE ARG A 5 2.355 5.215 4.067 1.00 0.00 N ATOM 102 CZ ARG A 5 2.025 6.331 4.709 1.00 0.00 C ATOM 103 NH1 ARG A 5 2.889 6.909 5.498 1.00 0.00 N ATOM 104 NH2 ARG A 5 0.837 6.849 4.550 1.00 0.00 N ATOM 0 H ARG A 5 0.205 2.063 0.192 1.00 0.00 H new ATOM 0 HA ARG A 5 2.648 2.968 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.330 4.698 0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.741 3.995 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.853 2.525 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.219 3.618 2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.898 5.287 2.560 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.645 4.039 3.764 1.00 0.00 H new ATOM 0 HE ARG A 5 3.285 4.818 4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.817 6.504 5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.636 7.765 5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.162 6.397 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.584 7.705 5.043 1.00 0.00 H new ATOM 118 N LYS A 6 2.838 0.818 1.476 1.00 0.00 N ATOM 119 CA LYS A 6 3.776 -0.048 2.178 1.00 0.00 C ATOM 120 C LYS A 6 4.411 -1.015 1.185 1.00 0.00 C ATOM 121 O LYS A 6 5.598 -1.328 1.283 1.00 0.00 O ATOM 122 CB LYS A 6 3.059 -0.780 3.330 1.00 0.00 C ATOM 123 CG LYS A 6 3.553 -2.231 3.470 1.00 0.00 C ATOM 124 CD LYS A 6 2.808 -3.146 2.478 1.00 0.00 C ATOM 125 CE LYS A 6 2.392 -4.451 3.168 1.00 0.00 C ATOM 126 NZ LYS A 6 3.587 -5.320 3.352 1.00 0.00 N ATOM 0 H LYS A 6 1.855 0.646 1.687 1.00 0.00 H new ATOM 0 HA LYS A 6 4.575 0.546 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.229 -0.245 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.984 -0.776 3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.626 -2.277 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.392 -2.581 4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.927 -2.634 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.449 -3.366 1.624 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.935 -4.234 4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.642 -4.968 2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.304 -6.205 3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.005 -5.537 2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.288 -4.826 3.940 1.00 0.00 H new ATOM 140 N ILE A 7 3.630 -1.449 0.200 1.00 0.00 N ATOM 141 CA ILE A 7 4.154 -2.333 -0.831 1.00 0.00 C ATOM 142 C ILE A 7 4.951 -1.477 -1.813 1.00 0.00 C ATOM 143 O ILE A 7 5.873 -1.945 -2.480 1.00 0.00 O ATOM 144 CB ILE A 7 2.997 -3.065 -1.547 1.00 0.00 C ATOM 145 CG1 ILE A 7 3.454 -4.440 -2.055 1.00 0.00 C ATOM 146 CG2 ILE A 7 2.511 -2.246 -2.732 1.00 0.00 C ATOM 147 CD1 ILE A 7 4.715 -4.302 -2.910 1.00 0.00 C ATOM 0 H ILE A 7 2.645 -1.206 0.096 1.00 0.00 H new ATOM 0 HA ILE A 7 4.799 -3.095 -0.394 1.00 0.00 H new ATOM 0 HB ILE A 7 2.189 -3.195 -0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.651 -5.100 -1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.659 -4.901 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.696 -2.772 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.157 -1.276 -2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.331 -2.102 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.025 -5.286 -3.262 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.506 -3.660 -3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.513 -3.862 -2.312 1.00 0.00 H new ATOM 159 N TRP A 8 4.582 -0.198 -1.868 1.00 0.00 N ATOM 160 CA TRP A 8 5.246 0.765 -2.739 1.00 0.00 C ATOM 161 C TRP A 8 6.009 1.781 -1.902 1.00 0.00 C ATOM 162 O TRP A 8 6.163 2.936 -2.301 1.00 0.00 O ATOM 163 CB TRP A 8 4.202 1.474 -3.607 1.00 0.00 C ATOM 164 CG TRP A 8 3.410 0.446 -4.344 1.00 0.00 C ATOM 165 CD1 TRP A 8 2.062 0.386 -4.363 1.00 0.00 C ATOM 166 CD2 TRP A 8 3.881 -0.673 -5.159 1.00 0.00 C ATOM 167 NE1 TRP A 8 1.673 -0.709 -5.094 1.00 0.00 N ATOM 168 CE2 TRP A 8 2.751 -1.391 -5.617 1.00 0.00 C ATOM 169 CE3 TRP A 8 5.157 -1.140 -5.534 1.00 0.00 C ATOM 170 CZ2 TRP A 8 2.879 -2.529 -6.411 1.00 0.00 C ATOM 171 CZ3 TRP A 8 5.287 -2.284 -6.338 1.00 0.00 C ATOM 172 CH2 TRP A 8 4.149 -2.978 -6.772 1.00 0.00 C ATOM 0 H TRP A 8 3.821 0.195 -1.314 1.00 0.00 H new ATOM 0 HA TRP A 8 5.952 0.242 -3.384 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.545 2.082 -2.985 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.691 2.149 -4.310 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.396 1.087 -3.881 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.701 -0.985 -5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.040 -0.615 -5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.000 -3.060 -6.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.269 -2.631 -6.624 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.256 -3.860 -7.386 1.00 0.00 H new