USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 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+ 146:sc= 0.663 (180deg=-1.19!) USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= 0.527 (180deg=-0.635) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -4.905 3.965 0.078 1.00 0.00 N ATOM 2 CA TRP A 1 -4.928 2.741 0.926 1.00 0.00 C ATOM 3 C TRP A 1 -3.896 2.877 2.039 1.00 0.00 C ATOM 4 O TRP A 1 -3.832 3.890 2.734 1.00 0.00 O ATOM 5 CB TRP A 1 -4.577 1.516 0.075 1.00 0.00 C ATOM 6 CG TRP A 1 -5.485 1.434 -1.098 1.00 0.00 C ATOM 7 CD1 TRP A 1 -6.459 0.516 -1.266 1.00 0.00 C ATOM 8 CD2 TRP A 1 -5.506 2.277 -2.271 1.00 0.00 C ATOM 9 NE1 TRP A 1 -7.091 0.754 -2.474 1.00 0.00 N ATOM 10 CE2 TRP A 1 -6.534 1.834 -3.132 1.00 0.00 C ATOM 11 CE3 TRP A 1 -4.738 3.379 -2.661 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -6.789 2.470 -4.348 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -4.984 4.018 -3.875 1.00 0.00 C ATOM 14 CH2 TRP A 1 -6.010 3.569 -4.723 1.00 0.00 C ATOM 0 H1 TRP A 1 -5.109 3.708 -0.909 1.00 0.00 H new ATOM 0 H2 TRP A 1 -5.624 4.636 0.417 1.00 0.00 H new ATOM 0 H3 TRP A 1 -3.966 4.408 0.133 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.924 2.620 1.352 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -3.542 1.580 -0.260 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -4.662 0.610 0.675 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -6.705 -0.274 -0.572 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -7.870 0.202 -2.833 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -3.949 3.737 -2.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.580 2.117 -4.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.381 4.865 -4.166 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -6.196 4.071 -5.661 1.00 0.00 H new ATOM 27 N TRP A 2 -3.081 1.840 2.174 1.00 0.00 N ATOM 28 CA TRP A 2 -2.024 1.804 3.169 1.00 0.00 C ATOM 29 C TRP A 2 -1.047 0.700 2.808 1.00 0.00 C ATOM 30 O TRP A 2 0.167 0.861 2.935 1.00 0.00 O ATOM 31 CB TRP A 2 -2.595 1.561 4.555 1.00 0.00 C ATOM 32 CG TRP A 2 -3.220 0.227 4.568 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.515 -0.032 4.330 1.00 0.00 C ATOM 34 CD2 TRP A 2 -2.577 -1.032 4.806 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.712 -1.399 4.424 1.00 0.00 N ATOM 36 CE2 TRP A 2 -3.535 -2.061 4.722 1.00 0.00 C ATOM 37 CE3 TRP A 2 -1.256 -1.360 5.091 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.186 -3.394 4.921 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -0.891 -2.700 5.293 1.00 0.00 C ATOM 40 CH2 TRP A 2 -1.857 -3.717 5.210 1.00 0.00 C ATOM 0 H TRP A 2 -3.136 1.001 1.596 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.511 2.766 3.181 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.807 1.619 5.306 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.329 2.327 4.803 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.275 0.702 4.104 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.612 -1.860 4.290 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.510 -0.582 5.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.934 -4.170 4.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.136 -2.950 5.513 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.573 -4.747 5.369 1.00 0.00 H new ATOM 51 N TRP A 3 -1.581 -0.417 2.324 1.00 0.00 N ATOM 52 CA TRP A 3 -0.729 -1.516 1.910 1.00 0.00 C ATOM 53 C TRP A 3 -0.049 -1.141 0.602 1.00 0.00 C ATOM 54 O TRP A 3 1.081 -1.547 0.332 1.00 0.00 O ATOM 55 CB TRP A 3 -1.525 -2.796 1.723 1.00 0.00 C ATOM 56 CG TRP A 3 -2.687 -2.511 0.876 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.801 -1.901 1.284 1.00 0.00 C ATOM 58 CD2 TRP A 3 -2.851 -2.804 -0.517 1.00 0.00 C ATOM 59 NE1 TRP A 3 -4.673 -1.817 0.218 1.00 0.00 N ATOM 60 CE2 TRP A 3 -4.124 -2.362 -0.926 1.00 0.00 C ATOM 61 CE3 TRP A 3 -2.019 -3.413 -1.446 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -4.561 -2.525 -2.241 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -2.440 -3.577 -2.765 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.712 -3.135 -3.168 1.00 0.00 C ATOM 0 H TRP A 3 -2.582 -0.580 2.212 1.00 0.00 H new ATOM 0 HA TRP A 3 0.012 -1.696 2.689 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.902 -3.564 1.264 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.848 -3.184 2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.989 -1.534 2.282 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.605 -1.405 0.268 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.042 -3.761 -1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.542 -2.184 -2.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.784 -4.047 -3.482 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.032 -3.266 -4.191 1.00 0.00 H new ATOM 75 N LEU A 4 -0.750 -0.343 -0.205 1.00 0.00 N ATOM 76 CA LEU A 4 -0.204 0.103 -1.483 1.00 0.00 C ATOM 77 C LEU A 4 1.095 0.869 -1.242 1.00 0.00 C ATOM 78 O LEU A 4 2.123 0.582 -1.842 1.00 0.00 O ATOM 79 CB LEU A 4 -1.219 1.027 -2.190 1.00 0.00 C ATOM 80 CG LEU A 4 -1.586 0.525 -3.605 1.00 0.00 C ATOM 81 CD1 LEU A 4 -1.635 -0.999 -3.658 1.00 0.00 C ATOM 82 CD2 LEU A 4 -2.969 1.056 -3.960 1.00 0.00 C ATOM 0 H LEU A 4 -1.687 0.003 0.002 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.006 -0.765 -2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.124 1.098 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.804 2.032 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.827 0.876 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.896 -1.320 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.659 -1.404 -3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.385 -1.364 -2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.246 0.712 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.696 0.691 -3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.956 2.146 -3.943 1.00 0.00 H new ATOM 94 N ARG A 5 1.047 1.844 -0.350 1.00 0.00 N ATOM 95 CA ARG A 5 2.241 2.622 -0.057 1.00 0.00 C ATOM 96 C ARG A 5 3.290 1.744 0.619 1.00 0.00 C ATOM 97 O ARG A 5 4.485 1.893 0.369 1.00 0.00 O ATOM 98 CB ARG A 5 1.913 3.833 0.843 1.00 0.00 C ATOM 99 CG ARG A 5 0.513 3.687 1.467 1.00 0.00 C ATOM 100 CD ARG A 5 0.458 4.417 2.816 1.00 0.00 C ATOM 101 NE ARG A 5 -0.849 5.035 3.001 1.00 0.00 N ATOM 102 CZ ARG A 5 -1.253 5.443 4.200 1.00 0.00 C ATOM 103 NH1 ARG A 5 -2.427 5.994 4.340 1.00 0.00 N ATOM 104 NH2 ARG A 5 -0.475 5.292 5.237 1.00 0.00 N ATOM 0 H ARG A 5 0.214 2.113 0.174 1.00 0.00 H new ATOM 0 HA ARG A 5 2.637 2.995 -1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.660 3.919 1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.961 4.751 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.239 4.096 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.276 2.632 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.654 3.715 3.626 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.237 5.178 2.858 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.464 5.157 2.197 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.035 6.112 3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.737 6.307 5.260 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.443 4.861 5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.785 5.605 6.157 1.00 0.00 H new ATOM 118 N LYS A 6 2.843 0.822 1.469 1.00 0.00 N ATOM 119 CA LYS A 6 3.776 -0.067 2.150 1.00 0.00 C ATOM 120 C LYS A 6 4.437 -0.987 1.130 1.00 0.00 C ATOM 121 O LYS A 6 5.643 -1.226 1.184 1.00 0.00 O ATOM 122 CB LYS A 6 3.052 -0.861 3.260 1.00 0.00 C ATOM 123 CG LYS A 6 2.900 -2.346 2.887 1.00 0.00 C ATOM 124 CD LYS A 6 2.603 -3.167 4.152 1.00 0.00 C ATOM 125 CE LYS A 6 1.586 -4.266 3.830 1.00 0.00 C ATOM 126 NZ LYS A 6 1.270 -5.028 5.071 1.00 0.00 N ATOM 0 H LYS A 6 1.860 0.674 1.698 1.00 0.00 H new ATOM 0 HA LYS A 6 4.557 0.520 2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.610 -0.775 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.068 -0.427 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.094 -2.469 2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.812 -2.707 2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.523 -3.610 4.533 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.214 -2.517 4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.677 -3.826 3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.987 -4.937 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.245 -6.045 4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.001 -4.843 5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.343 -4.728 5.436 1.00 0.00 H new ATOM 140 N ILE A 7 3.645 -1.473 0.179 1.00 0.00 N ATOM 141 CA ILE A 7 4.177 -2.331 -0.867 1.00 0.00 C ATOM 142 C ILE A 7 4.961 -1.457 -1.841 1.00 0.00 C ATOM 143 O ILE A 7 5.883 -1.910 -2.518 1.00 0.00 O ATOM 144 CB ILE A 7 3.021 -3.063 -1.585 1.00 0.00 C ATOM 145 CG1 ILE A 7 3.484 -4.430 -2.107 1.00 0.00 C ATOM 146 CG2 ILE A 7 2.526 -2.237 -2.762 1.00 0.00 C ATOM 147 CD1 ILE A 7 4.738 -4.277 -2.971 1.00 0.00 C ATOM 0 H ILE A 7 2.644 -1.288 0.113 1.00 0.00 H new ATOM 0 HA ILE A 7 4.837 -3.089 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 7 2.216 -3.203 -0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.692 -5.095 -1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.687 -4.892 -2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.712 -2.764 -3.259 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.169 -1.271 -2.404 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.343 -2.083 -3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.052 -5.256 -3.333 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.518 -3.630 -3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.538 -3.836 -2.376 1.00 0.00 H new ATOM 159 N TRP A 8 4.584 -0.180 -1.879 1.00 0.00 N ATOM 160 CA TRP A 8 5.242 0.792 -2.743 1.00 0.00 C ATOM 161 C TRP A 8 6.007 1.804 -1.900 1.00 0.00 C ATOM 162 O TRP A 8 6.140 2.966 -2.282 1.00 0.00 O ATOM 163 CB TRP A 8 4.195 1.507 -3.604 1.00 0.00 C ATOM 164 CG TRP A 8 3.397 0.484 -4.340 1.00 0.00 C ATOM 165 CD1 TRP A 8 2.051 0.418 -4.340 1.00 0.00 C ATOM 166 CD2 TRP A 8 3.862 -0.624 -5.173 1.00 0.00 C ATOM 167 NE1 TRP A 8 1.656 -0.671 -5.081 1.00 0.00 N ATOM 168 CE2 TRP A 8 2.729 -1.341 -5.626 1.00 0.00 C ATOM 169 CE3 TRP A 8 5.135 -1.081 -5.569 1.00 0.00 C ATOM 170 CZ2 TRP A 8 2.853 -2.469 -6.435 1.00 0.00 C ATOM 171 CZ3 TRP A 8 5.259 -2.215 -6.387 1.00 0.00 C ATOM 172 CH2 TRP A 8 4.120 -2.909 -6.816 1.00 0.00 C ATOM 0 H TRP A 8 3.823 0.204 -1.318 1.00 0.00 H new ATOM 0 HA TRP A 8 5.947 0.275 -3.394 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.543 2.115 -2.977 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.682 2.183 -4.307 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.389 1.109 -3.839 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.684 -0.950 -5.212 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.020 -0.556 -5.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.972 -3.000 -6.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.239 -2.555 -6.688 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.223 -3.784 -7.441 1.00 0.00 H new