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+ 163:sc= 1.15 (180deg=-0.639!) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.295) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -4.696 4.147 0.172 1.00 0.00 N ATOM 2 CA TRP A 1 -4.790 2.891 0.968 1.00 0.00 C ATOM 3 C TRP A 1 -3.781 2.937 2.109 1.00 0.00 C ATOM 4 O TRP A 1 -3.690 3.918 2.847 1.00 0.00 O ATOM 5 CB TRP A 1 -4.463 1.691 0.074 1.00 0.00 C ATOM 6 CG TRP A 1 -5.377 1.662 -1.095 1.00 0.00 C ATOM 7 CD1 TRP A 1 -6.385 0.784 -1.273 1.00 0.00 C ATOM 8 CD2 TRP A 1 -5.369 2.522 -2.254 1.00 0.00 C ATOM 9 NE1 TRP A 1 -7.012 1.065 -2.476 1.00 0.00 N ATOM 10 CE2 TRP A 1 -6.415 2.133 -3.119 1.00 0.00 C ATOM 11 CE3 TRP A 1 -4.559 3.597 -2.627 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -6.647 2.796 -4.324 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -4.783 4.265 -3.830 1.00 0.00 C ATOM 14 CH2 TRP A 1 -5.825 3.869 -4.682 1.00 0.00 C ATOM 0 H1 TRP A 1 -5.157 4.009 -0.750 1.00 0.00 H new ATOM 0 H2 TRP A 1 -5.170 4.919 0.684 1.00 0.00 H new ATOM 0 H3 TRP A 1 -3.696 4.392 0.026 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.800 2.794 1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -3.429 1.751 -0.265 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -4.559 0.767 0.643 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -6.658 -0.007 -0.591 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -7.813 0.549 -2.841 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -3.754 3.913 -1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.452 2.484 -4.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.149 5.094 -4.108 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -5.992 4.392 -5.612 1.00 0.00 H new ATOM 27 N TRP A 2 -3.014 1.860 2.216 1.00 0.00 N ATOM 28 CA TRP A 2 -1.981 1.734 3.228 1.00 0.00 C ATOM 29 C TRP A 2 -1.049 0.609 2.832 1.00 0.00 C ATOM 30 O TRP A 2 0.168 0.719 2.964 1.00 0.00 O ATOM 31 CB TRP A 2 -2.586 1.455 4.594 1.00 0.00 C ATOM 32 CG TRP A 2 -3.294 0.164 4.538 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.596 -0.003 4.255 1.00 0.00 C ATOM 34 CD2 TRP A 2 -2.743 -1.143 4.755 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.884 -1.357 4.297 1.00 0.00 N ATOM 36 CE2 TRP A 2 -3.762 -2.103 4.606 1.00 0.00 C ATOM 37 CE3 TRP A 2 -1.456 -1.567 5.067 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.508 -3.464 4.770 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -1.183 -2.936 5.234 1.00 0.00 C ATOM 40 CH2 TRP A 2 -2.211 -3.884 5.088 1.00 0.00 C ATOM 0 H TRP A 2 -3.093 1.050 1.601 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.430 2.672 3.295 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.806 1.426 5.355 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.274 2.253 4.873 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.300 0.785 4.032 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.807 -1.754 4.122 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.663 -0.842 5.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.303 -4.186 4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.181 -3.260 5.475 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.000 -4.935 5.221 1.00 0.00 H new ATOM 51 N TRP A 3 -1.625 -0.467 2.309 1.00 0.00 N ATOM 52 CA TRP A 3 -0.817 -1.582 1.858 1.00 0.00 C ATOM 53 C TRP A 3 -0.158 -1.216 0.537 1.00 0.00 C ATOM 54 O TRP A 3 0.873 -1.772 0.168 1.00 0.00 O ATOM 55 CB TRP A 3 -1.661 -2.827 1.659 1.00 0.00 C ATOM 56 CG TRP A 3 -2.790 -2.483 0.790 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.887 -1.838 1.188 1.00 0.00 C ATOM 58 CD2 TRP A 3 -2.931 -2.728 -0.616 1.00 0.00 C ATOM 59 NE1 TRP A 3 -4.727 -1.691 0.105 1.00 0.00 N ATOM 60 CE2 TRP A 3 -4.176 -2.227 -1.041 1.00 0.00 C ATOM 61 CE3 TRP A 3 -2.102 -3.345 -1.546 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -4.590 -2.335 -2.368 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -2.500 -3.453 -2.877 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.744 -2.951 -3.295 1.00 0.00 C ATOM 0 H TRP A 3 -2.631 -0.586 2.190 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.065 -1.791 2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.065 -3.622 1.211 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.020 -3.200 2.618 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.084 -1.489 2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.642 -1.242 0.146 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.147 -3.742 -1.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.550 -1.948 -2.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.846 -3.927 -3.594 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.045 -3.041 -4.328 1.00 0.00 H new ATOM 75 N LEU A 4 -0.770 -0.270 -0.175 1.00 0.00 N ATOM 76 CA LEU A 4 -0.239 0.167 -1.462 1.00 0.00 C ATOM 77 C LEU A 4 1.070 0.918 -1.260 1.00 0.00 C ATOM 78 O LEU A 4 2.075 0.621 -1.895 1.00 0.00 O ATOM 79 CB LEU A 4 -1.256 1.095 -2.160 1.00 0.00 C ATOM 80 CG LEU A 4 -1.550 0.659 -3.609 1.00 0.00 C ATOM 81 CD1 LEU A 4 -1.602 -0.864 -3.730 1.00 0.00 C ATOM 82 CD2 LEU A 4 -2.912 1.216 -4.010 1.00 0.00 C ATOM 0 H LEU A 4 -1.626 0.203 0.115 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.059 -0.711 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.185 1.105 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.872 2.115 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.756 1.035 -4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.811 -1.140 -4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.643 -1.286 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.389 -1.254 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.140 0.919 -5.034 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.677 0.824 -3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.894 2.304 -3.944 1.00 0.00 H new ATOM 94 N ARG A 5 1.060 1.898 -0.373 1.00 0.00 N ATOM 95 CA ARG A 5 2.268 2.668 -0.132 1.00 0.00 C ATOM 96 C ARG A 5 3.311 1.825 0.596 1.00 0.00 C ATOM 97 O ARG A 5 4.511 2.031 0.419 1.00 0.00 O ATOM 98 CB ARG A 5 1.942 3.925 0.677 1.00 0.00 C ATOM 99 CG ARG A 5 0.824 3.625 1.686 1.00 0.00 C ATOM 100 CD ARG A 5 1.149 4.285 3.026 1.00 0.00 C ATOM 101 NE ARG A 5 0.975 5.729 2.937 1.00 0.00 N ATOM 102 CZ ARG A 5 0.888 6.480 4.030 1.00 0.00 C ATOM 103 NH1 ARG A 5 0.730 7.772 3.925 1.00 0.00 N ATOM 104 NH2 ARG A 5 0.962 5.927 5.210 1.00 0.00 N ATOM 0 H ARG A 5 0.249 2.175 0.181 1.00 0.00 H new ATOM 0 HA ARG A 5 2.682 2.967 -1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.833 4.271 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.633 4.728 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.129 3.996 1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.718 2.548 1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.501 3.882 3.804 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.174 4.053 3.314 1.00 0.00 H new ATOM 0 HE ARG A 5 0.919 6.171 2.020 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.673 8.206 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.663 8.348 4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.087 4.918 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.895 6.504 6.049 1.00 0.00 H new ATOM 118 N LYS A 6 2.860 0.864 1.400 1.00 0.00 N ATOM 119 CA LYS A 6 3.798 0.006 2.114 1.00 0.00 C ATOM 120 C LYS A 6 4.460 -0.944 1.126 1.00 0.00 C ATOM 121 O LYS A 6 5.675 -1.142 1.158 1.00 0.00 O ATOM 122 CB LYS A 6 3.085 -0.764 3.244 1.00 0.00 C ATOM 123 CG LYS A 6 2.828 -2.224 2.847 1.00 0.00 C ATOM 124 CD LYS A 6 2.315 -2.992 4.065 1.00 0.00 C ATOM 125 CE LYS A 6 1.544 -4.232 3.608 1.00 0.00 C ATOM 126 NZ LYS A 6 2.411 -5.054 2.717 1.00 0.00 N ATOM 0 H LYS A 6 1.874 0.664 1.570 1.00 0.00 H new ATOM 0 HA LYS A 6 4.568 0.620 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.693 -0.732 4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.139 -0.277 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.098 -2.271 2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.746 -2.679 2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.151 -3.286 4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.669 -2.351 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.232 -4.819 4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.638 -3.936 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.999 -6.003 2.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.480 -4.600 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.361 -5.134 3.134 1.00 0.00 H new ATOM 140 N ILE A 7 3.659 -1.504 0.223 1.00 0.00 N ATOM 141 CA ILE A 7 4.194 -2.397 -0.790 1.00 0.00 C ATOM 142 C ILE A 7 5.018 -1.554 -1.756 1.00 0.00 C ATOM 143 O ILE A 7 5.944 -2.036 -2.408 1.00 0.00 O ATOM 144 CB ILE A 7 3.041 -3.119 -1.527 1.00 0.00 C ATOM 145 CG1 ILE A 7 3.489 -4.508 -2.003 1.00 0.00 C ATOM 146 CG2 ILE A 7 2.602 -2.307 -2.737 1.00 0.00 C ATOM 147 CD1 ILE A 7 4.778 -4.401 -2.821 1.00 0.00 C ATOM 0 H ILE A 7 2.651 -1.356 0.175 1.00 0.00 H new ATOM 0 HA ILE A 7 4.821 -3.165 -0.338 1.00 0.00 H new ATOM 0 HB ILE A 7 2.210 -3.225 -0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.649 -5.160 -1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.704 -4.963 -2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.790 -2.825 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.258 -1.325 -2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.443 -2.188 -3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.083 -5.394 -3.151 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.606 -3.766 -3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.565 -3.966 -2.205 1.00 0.00 H new ATOM 159 N TRP A 8 4.668 -0.271 -1.814 1.00 0.00 N ATOM 160 CA TRP A 8 5.359 0.680 -2.673 1.00 0.00 C ATOM 161 C TRP A 8 6.105 1.699 -1.823 1.00 0.00 C ATOM 162 O TRP A 8 6.295 2.842 -2.237 1.00 0.00 O ATOM 163 CB TRP A 8 4.345 1.387 -3.578 1.00 0.00 C ATOM 164 CG TRP A 8 3.569 0.358 -4.330 1.00 0.00 C ATOM 165 CD1 TRP A 8 2.221 0.311 -4.392 1.00 0.00 C ATOM 166 CD2 TRP A 8 4.056 -0.771 -5.119 1.00 0.00 C ATOM 167 NE1 TRP A 8 1.847 -0.788 -5.128 1.00 0.00 N ATOM 168 CE2 TRP A 8 2.935 -1.483 -5.609 1.00 0.00 C ATOM 169 CE3 TRP A 8 5.339 -1.253 -5.447 1.00 0.00 C ATOM 170 CZ2 TRP A 8 3.080 -2.629 -6.390 1.00 0.00 C ATOM 171 CZ3 TRP A 8 5.485 -2.405 -6.236 1.00 0.00 C ATOM 172 CH2 TRP A 8 4.356 -3.093 -6.703 1.00 0.00 C ATOM 0 H TRP A 8 3.905 0.133 -1.271 1.00 0.00 H new ATOM 0 HA TRP A 8 6.079 0.148 -3.294 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.673 2.004 -2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.859 2.053 -4.271 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.546 1.021 -3.937 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.878 -1.057 -5.298 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.215 -0.733 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.208 -3.154 -6.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.473 -2.763 -6.485 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.475 -3.982 -7.305 1.00 0.00 H new