USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 TRP N :NH3+ 153:sc= 1.1 (180deg=-0.704!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -4.715 4.124 0.174 1.00 0.00 N ATOM 2 CA TRP A 1 -4.801 2.870 0.974 1.00 0.00 C ATOM 3 C TRP A 1 -3.787 2.924 2.110 1.00 0.00 C ATOM 4 O TRP A 1 -3.690 3.910 2.839 1.00 0.00 O ATOM 5 CB TRP A 1 -4.474 1.669 0.083 1.00 0.00 C ATOM 6 CG TRP A 1 -5.386 1.636 -1.087 1.00 0.00 C ATOM 7 CD1 TRP A 1 -6.387 0.751 -1.267 1.00 0.00 C ATOM 8 CD2 TRP A 1 -5.384 2.499 -2.244 1.00 0.00 C ATOM 9 NE1 TRP A 1 -7.016 1.029 -2.469 1.00 0.00 N ATOM 10 CE2 TRP A 1 -6.428 2.103 -3.110 1.00 0.00 C ATOM 11 CE3 TRP A 1 -4.584 3.582 -2.616 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -6.666 2.768 -4.314 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -4.813 4.250 -3.817 1.00 0.00 C ATOM 14 CH2 TRP A 1 -5.853 3.848 -4.670 1.00 0.00 C ATOM 0 H1 TRP A 1 -5.024 3.936 -0.801 1.00 0.00 H new ATOM 0 H2 TRP A 1 -5.329 4.849 0.598 1.00 0.00 H new ATOM 0 H3 TRP A 1 -3.732 4.464 0.166 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.809 2.770 1.376 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -3.439 1.728 -0.255 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -4.570 0.746 0.655 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -6.654 -0.044 -0.586 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -7.812 0.507 -2.835 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -3.782 3.904 -1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.469 2.452 -4.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.185 5.084 -4.094 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -6.025 4.372 -5.599 1.00 0.00 H new ATOM 27 N TRP A 2 -3.023 1.846 2.224 1.00 0.00 N ATOM 28 CA TRP A 2 -1.986 1.726 3.234 1.00 0.00 C ATOM 29 C TRP A 2 -1.050 0.603 2.839 1.00 0.00 C ATOM 30 O TRP A 2 0.166 0.712 2.986 1.00 0.00 O ATOM 31 CB TRP A 2 -2.587 1.451 4.601 1.00 0.00 C ATOM 32 CG TRP A 2 -3.283 0.151 4.551 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.580 -0.032 4.258 1.00 0.00 C ATOM 34 CD2 TRP A 2 -2.718 -1.148 4.783 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.853 -1.388 4.306 1.00 0.00 N ATOM 36 CE2 TRP A 2 -3.726 -2.120 4.632 1.00 0.00 C ATOM 37 CE3 TRP A 2 -1.430 -1.555 5.112 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.458 -3.476 4.807 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -1.145 -2.920 5.291 1.00 0.00 C ATOM 40 CH2 TRP A 2 -2.161 -3.879 5.141 1.00 0.00 C ATOM 0 H TRP A 2 -3.107 1.030 1.617 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.436 2.665 3.296 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.807 1.434 5.362 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.283 2.244 4.876 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.290 0.747 4.024 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.770 -1.796 4.124 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.647 -0.821 5.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.243 -4.208 4.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.143 -3.232 5.544 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.941 -4.927 5.284 1.00 0.00 H new ATOM 51 N TRP A 3 -1.620 -0.469 2.301 1.00 0.00 N ATOM 52 CA TRP A 3 -0.805 -1.581 1.850 1.00 0.00 C ATOM 53 C TRP A 3 -0.155 -1.213 0.525 1.00 0.00 C ATOM 54 O TRP A 3 0.871 -1.769 0.146 1.00 0.00 O ATOM 55 CB TRP A 3 -1.641 -2.834 1.659 1.00 0.00 C ATOM 56 CG TRP A 3 -2.777 -2.497 0.798 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.877 -1.862 1.203 1.00 0.00 C ATOM 58 CD2 TRP A 3 -2.924 -2.742 -0.607 1.00 0.00 C ATOM 59 NE1 TRP A 3 -4.725 -1.719 0.126 1.00 0.00 N ATOM 60 CE2 TRP A 3 -4.175 -2.250 -1.024 1.00 0.00 C ATOM 61 CE3 TRP A 3 -2.095 -3.350 -1.542 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -4.594 -2.360 -2.349 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -2.499 -3.460 -2.871 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.749 -2.968 -3.282 1.00 0.00 C ATOM 0 H TRP A 3 -2.624 -0.588 2.170 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.048 -1.783 2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.043 -3.625 1.207 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.991 -3.208 2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.071 -1.517 2.208 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.643 -1.277 0.172 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.134 -3.739 -1.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.559 -1.980 -2.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.845 -3.928 -3.592 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.056 -3.059 -4.314 1.00 0.00 H new ATOM 75 N LEU A 4 -0.769 -0.263 -0.181 1.00 0.00 N ATOM 76 CA LEU A 4 -0.239 0.173 -1.468 1.00 0.00 C ATOM 77 C LEU A 4 1.072 0.923 -1.263 1.00 0.00 C ATOM 78 O LEU A 4 2.077 0.623 -1.895 1.00 0.00 O ATOM 79 CB LEU A 4 -1.254 1.103 -2.164 1.00 0.00 C ATOM 80 CG LEU A 4 -1.566 0.655 -3.608 1.00 0.00 C ATOM 81 CD1 LEU A 4 -1.618 -0.867 -3.718 1.00 0.00 C ATOM 82 CD2 LEU A 4 -2.932 1.208 -3.996 1.00 0.00 C ATOM 0 H LEU A 4 -1.622 0.212 0.113 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.061 -0.704 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.178 1.126 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.861 2.120 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.780 1.026 -4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.840 -1.150 -4.747 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.655 -1.286 -3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.396 -1.253 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.172 0.903 -5.014 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.688 0.821 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.914 2.296 -3.938 1.00 0.00 H new ATOM 94 N ARG A 5 1.062 1.902 -0.377 1.00 0.00 N ATOM 95 CA ARG A 5 2.271 2.669 -0.133 1.00 0.00 C ATOM 96 C ARG A 5 3.317 1.819 0.583 1.00 0.00 C ATOM 97 O ARG A 5 4.516 2.006 0.378 1.00 0.00 O ATOM 98 CB ARG A 5 1.946 3.916 0.690 1.00 0.00 C ATOM 99 CG ARG A 5 0.820 3.600 1.684 1.00 0.00 C ATOM 100 CD ARG A 5 1.071 4.332 3.003 1.00 0.00 C ATOM 101 NE ARG A 5 0.719 5.741 2.879 1.00 0.00 N ATOM 102 CZ ARG A 5 0.543 6.502 3.954 1.00 0.00 C ATOM 103 NH1 ARG A 5 0.229 7.761 3.818 1.00 0.00 N ATOM 104 NH2 ARG A 5 0.685 5.990 5.146 1.00 0.00 N ATOM 0 H ARG A 5 0.251 2.181 0.175 1.00 0.00 H new ATOM 0 HA ARG A 5 2.683 2.978 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.834 4.252 1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.645 4.730 0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.141 3.902 1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.768 2.525 1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.484 3.873 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.119 4.236 3.285 1.00 0.00 H new ATOM 0 HE ARG A 5 0.606 6.150 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.119 8.161 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.094 8.345 4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.931 5.006 5.252 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.550 6.574 5.971 1.00 0.00 H new ATOM 118 N LYS A 6 2.869 0.878 1.410 1.00 0.00 N ATOM 119 CA LYS A 6 3.809 0.016 2.117 1.00 0.00 C ATOM 120 C LYS A 6 4.462 -0.939 1.126 1.00 0.00 C ATOM 121 O LYS A 6 5.677 -1.135 1.147 1.00 0.00 O ATOM 122 CB LYS A 6 3.100 -0.756 3.246 1.00 0.00 C ATOM 123 CG LYS A 6 2.770 -2.189 2.810 1.00 0.00 C ATOM 124 CD LYS A 6 2.090 -2.923 3.964 1.00 0.00 C ATOM 125 CE LYS A 6 1.323 -4.144 3.437 1.00 0.00 C ATOM 126 NZ LYS A 6 1.493 -5.281 4.385 1.00 0.00 N ATOM 0 H LYS A 6 1.884 0.696 1.604 1.00 0.00 H new ATOM 0 HA LYS A 6 4.583 0.630 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.736 -0.779 4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.183 -0.237 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.117 -2.175 1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.681 -2.711 2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.836 -3.240 4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.406 -2.250 4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.266 -3.903 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.692 -4.421 2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.974 -6.109 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.503 -5.515 4.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.121 -5.013 5.318 1.00 0.00 H new ATOM 140 N ILE A 7 3.651 -1.505 0.236 1.00 0.00 N ATOM 141 CA ILE A 7 4.177 -2.403 -0.777 1.00 0.00 C ATOM 142 C ILE A 7 4.996 -1.566 -1.753 1.00 0.00 C ATOM 143 O ILE A 7 5.928 -2.048 -2.395 1.00 0.00 O ATOM 144 CB ILE A 7 3.019 -3.127 -1.504 1.00 0.00 C ATOM 145 CG1 ILE A 7 3.467 -4.512 -1.991 1.00 0.00 C ATOM 146 CG2 ILE A 7 2.562 -2.312 -2.703 1.00 0.00 C ATOM 147 CD1 ILE A 7 4.742 -4.396 -2.830 1.00 0.00 C ATOM 0 H ILE A 7 2.642 -1.358 0.198 1.00 0.00 H new ATOM 0 HA ILE A 7 4.806 -3.170 -0.325 1.00 0.00 H new ATOM 0 HB ILE A 7 2.197 -3.240 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.645 -5.165 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.675 -4.970 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.747 -2.831 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.217 -1.334 -2.368 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.394 -2.185 -3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.047 -5.387 -3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.552 -3.760 -3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.537 -3.958 -2.226 1.00 0.00 H new ATOM 159 N TRP A 8 4.634 -0.286 -1.830 1.00 0.00 N ATOM 160 CA TRP A 8 5.320 0.659 -2.699 1.00 0.00 C ATOM 161 C TRP A 8 6.081 1.678 -1.862 1.00 0.00 C ATOM 162 O TRP A 8 6.261 2.822 -2.278 1.00 0.00 O ATOM 163 CB TRP A 8 4.300 1.370 -3.596 1.00 0.00 C ATOM 164 CG TRP A 8 3.507 0.343 -4.332 1.00 0.00 C ATOM 165 CD1 TRP A 8 2.159 0.298 -4.369 1.00 0.00 C ATOM 166 CD2 TRP A 8 3.976 -0.790 -5.128 1.00 0.00 C ATOM 167 NE1 TRP A 8 1.767 -0.800 -5.095 1.00 0.00 N ATOM 168 CE2 TRP A 8 2.845 -1.500 -5.596 1.00 0.00 C ATOM 169 CE3 TRP A 8 5.252 -1.276 -5.480 1.00 0.00 C ATOM 170 CZ2 TRP A 8 2.971 -2.647 -6.376 1.00 0.00 C ATOM 171 CZ3 TRP A 8 5.380 -2.430 -6.270 1.00 0.00 C ATOM 172 CH2 TRP A 8 4.241 -3.114 -6.714 1.00 0.00 C ATOM 0 H TRP A 8 3.865 0.118 -1.296 1.00 0.00 H new ATOM 0 HA TRP A 8 6.030 0.119 -3.325 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.641 1.996 -2.995 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.810 2.028 -4.299 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.495 1.011 -3.903 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.794 -1.066 -5.246 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.136 -0.758 -5.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.091 -3.172 -6.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.362 -2.792 -6.537 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.346 -4.003 -7.318 1.00 0.00 H new HETATM 183 N NH2 A 9 6.545 1.320 -0.696 1.00 0.00 N TER 186 NH2 A 9