USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 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 ARG N :NH3+ -140:sc= -0.0329 (180deg=-0.893) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.0933 (180deg=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.140 1.517 1.800 1.00 0.00 N ATOM 2 CA ARG A 1 -6.211 1.809 0.672 1.00 0.00 C ATOM 3 C ARG A 1 -6.015 0.545 -0.161 1.00 0.00 C ATOM 4 O ARG A 1 -6.921 0.119 -0.877 1.00 0.00 O ATOM 5 CB ARG A 1 -4.868 2.289 1.230 1.00 0.00 C ATOM 6 CG ARG A 1 -5.061 3.618 1.969 1.00 0.00 C ATOM 7 CD ARG A 1 -5.445 4.723 0.971 1.00 0.00 C ATOM 8 NE ARG A 1 -4.699 5.953 1.245 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.514 6.409 2.483 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.798 7.483 2.678 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.064 5.803 3.499 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.784 2.322 1.936 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.693 0.664 1.582 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.592 1.362 2.670 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.631 2.591 0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.457 1.541 1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.150 2.413 0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.839 3.513 2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.143 3.890 2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.241 4.388 -0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.515 4.920 1.033 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.308 6.478 0.462 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.382 7.970 1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.654 7.835 3.624 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.640 4.975 3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.918 6.157 4.444 1.00 0.00 H new ATOM 27 N LYS A 2 -4.830 -0.053 -0.066 1.00 0.00 N ATOM 28 CA LYS A 2 -4.540 -1.269 -0.822 1.00 0.00 C ATOM 29 C LYS A 2 -3.227 -1.899 -0.378 1.00 0.00 C ATOM 30 O LYS A 2 -3.217 -2.789 0.472 1.00 0.00 O ATOM 31 CB LYS A 2 -4.493 -0.950 -2.317 1.00 0.00 C ATOM 32 CG LYS A 2 -4.523 -2.259 -3.122 1.00 0.00 C ATOM 33 CD LYS A 2 -3.600 -2.153 -4.342 1.00 0.00 C ATOM 34 CE LYS A 2 -4.353 -1.505 -5.506 1.00 0.00 C ATOM 35 NZ LYS A 2 -5.402 -2.441 -6.002 1.00 0.00 N ATOM 0 H LYS A 2 -4.063 0.279 0.519 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.336 -1.988 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.340 -0.322 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.589 -0.387 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.209 -3.090 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.542 -2.472 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.719 -1.562 -4.093 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.248 -3.143 -4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.809 -0.569 -5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.659 -1.260 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.617 -2.226 -6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.058 -3.420 -5.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.264 -2.331 -5.430 1.00 0.00 H new ATOM 49 N ILE A 3 -2.127 -1.446 -0.964 1.00 0.00 N ATOM 50 CA ILE A 3 -0.806 -1.974 -0.631 1.00 0.00 C ATOM 51 C ILE A 3 0.095 -0.849 -0.118 1.00 0.00 C ATOM 52 O ILE A 3 1.290 -1.027 0.095 1.00 0.00 O ATOM 53 CB ILE A 3 -0.206 -2.609 -1.877 1.00 0.00 C ATOM 54 CG1 ILE A 3 -0.116 -1.558 -2.995 1.00 0.00 C ATOM 55 CG2 ILE A 3 -1.097 -3.771 -2.325 1.00 0.00 C ATOM 56 CD1 ILE A 3 0.018 -2.252 -4.351 1.00 0.00 C ATOM 0 H ILE A 3 -2.121 -0.713 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.893 -2.724 0.155 1.00 0.00 H new ATOM 0 HB ILE A 3 0.794 -2.982 -1.658 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.005 -0.927 -2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.740 -0.905 -2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.673 -4.231 -3.218 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.156 -4.512 -1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.096 -3.398 -2.549 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.081 -1.502 -5.139 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.920 -2.864 -4.359 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.852 -2.886 -4.523 1.00 0.00 H new ATOM 68 N TRP A 4 -0.516 0.304 0.061 1.00 0.00 N ATOM 69 CA TRP A 4 0.156 1.519 0.521 1.00 0.00 C ATOM 70 C TRP A 4 0.636 1.450 1.957 1.00 0.00 C ATOM 71 O TRP A 4 0.579 2.448 2.676 1.00 0.00 O ATOM 72 CB TRP A 4 -0.814 2.664 0.347 1.00 0.00 C ATOM 73 CG TRP A 4 -1.243 2.577 -1.065 1.00 0.00 C ATOM 74 CD1 TRP A 4 -2.261 1.823 -1.523 1.00 0.00 C ATOM 75 CD2 TRP A 4 -0.620 3.183 -2.221 1.00 0.00 C ATOM 76 NE1 TRP A 4 -2.311 1.935 -2.894 1.00 0.00 N ATOM 77 CE2 TRP A 4 -1.320 2.774 -3.374 1.00 0.00 C ATOM 78 CE3 TRP A 4 0.472 4.051 -2.374 1.00 0.00 C ATOM 79 CZ2 TRP A 4 -0.945 3.208 -4.642 1.00 0.00 C ATOM 80 CZ3 TRP A 4 0.854 4.491 -3.645 1.00 0.00 C ATOM 81 CH2 TRP A 4 0.147 4.071 -4.781 1.00 0.00 C ATOM 0 H TRP A 4 -1.513 0.434 -0.110 1.00 0.00 H new ATOM 0 HA TRP A 4 1.059 1.655 -0.075 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.662 2.572 1.026 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.339 3.622 0.559 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.927 1.229 -0.915 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.994 1.459 -3.483 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.021 4.381 -1.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.493 2.881 -5.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 1.697 5.157 -3.752 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.445 4.413 -5.761 1.00 0.00 H new ATOM 92 N TRP A 5 1.070 0.283 2.393 1.00 0.00 N ATOM 93 CA TRP A 5 1.507 0.137 3.772 1.00 0.00 C ATOM 94 C TRP A 5 2.887 -0.509 3.910 1.00 0.00 C ATOM 95 O TRP A 5 3.791 0.052 4.529 1.00 0.00 O ATOM 96 CB TRP A 5 0.499 -0.743 4.497 1.00 0.00 C ATOM 97 CG TRP A 5 -0.682 -0.997 3.621 1.00 0.00 C ATOM 98 CD1 TRP A 5 -0.623 -1.621 2.430 1.00 0.00 C ATOM 99 CD2 TRP A 5 -2.083 -0.652 3.829 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.886 -1.724 1.915 1.00 0.00 N ATOM 101 CE2 TRP A 5 -2.825 -1.140 2.731 1.00 0.00 C ATOM 102 CE3 TRP A 5 -2.775 0.012 4.851 1.00 0.00 C ATOM 103 CZ2 TRP A 5 -4.204 -0.979 2.646 1.00 0.00 C ATOM 104 CZ3 TRP A 5 -4.168 0.183 4.772 1.00 0.00 C ATOM 105 CH2 TRP A 5 -4.882 -0.316 3.672 1.00 0.00 C ATOM 0 H TRP A 5 1.130 -0.564 1.827 1.00 0.00 H new ATOM 0 HA TRP A 5 1.575 1.138 4.197 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.964 -1.688 4.777 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.180 -0.259 5.420 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.278 -1.983 1.956 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.105 -2.181 1.030 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.235 0.395 5.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.746 -1.363 1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.691 0.701 5.562 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.953 -0.188 3.619 1.00 0.00 H new ATOM 116 N TRP A 6 2.997 -1.730 3.414 1.00 0.00 N ATOM 117 CA TRP A 6 4.227 -2.512 3.570 1.00 0.00 C ATOM 118 C TRP A 6 5.363 -2.183 2.580 1.00 0.00 C ATOM 119 O TRP A 6 6.408 -1.676 2.988 1.00 0.00 O ATOM 120 CB TRP A 6 3.872 -4.000 3.471 1.00 0.00 C ATOM 121 CG TRP A 6 2.854 -4.222 2.415 1.00 0.00 C ATOM 122 CD1 TRP A 6 1.541 -3.959 2.541 1.00 0.00 C ATOM 123 CD2 TRP A 6 3.037 -4.780 1.086 1.00 0.00 C ATOM 124 NE1 TRP A 6 0.908 -4.291 1.363 1.00 0.00 N ATOM 125 CE2 TRP A 6 1.785 -4.817 0.438 1.00 0.00 C ATOM 126 CE3 TRP A 6 4.159 -5.246 0.387 1.00 0.00 C ATOM 127 CZ2 TRP A 6 1.649 -5.306 -0.861 1.00 0.00 C ATOM 128 CZ3 TRP A 6 4.029 -5.741 -0.922 1.00 0.00 C ATOM 129 CH2 TRP A 6 2.774 -5.774 -1.543 1.00 0.00 C ATOM 0 H TRP A 6 2.256 -2.206 2.900 1.00 0.00 H new ATOM 0 HA TRP A 6 4.629 -2.243 4.547 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.768 -4.580 3.248 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.493 -4.354 4.430 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.062 -3.554 3.420 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.090 -4.163 1.195 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.131 -5.225 0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.679 -5.323 -1.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.900 -6.097 -1.451 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.677 -6.160 -2.547 1.00 0.00 H new ATOM 140 N TRP A 7 5.191 -2.522 1.305 1.00 0.00 N ATOM 141 CA TRP A 7 6.255 -2.308 0.307 1.00 0.00 C ATOM 142 C TRP A 7 6.775 -0.869 0.267 1.00 0.00 C ATOM 143 O TRP A 7 7.606 -0.542 -0.579 1.00 0.00 O ATOM 144 CB TRP A 7 5.749 -2.674 -1.085 1.00 0.00 C ATOM 145 CG TRP A 7 4.627 -1.779 -1.419 1.00 0.00 C ATOM 146 CD1 TRP A 7 3.345 -2.005 -1.106 1.00 0.00 C ATOM 147 CD2 TRP A 7 4.670 -0.507 -2.110 1.00 0.00 C ATOM 148 NE1 TRP A 7 2.591 -0.946 -1.545 1.00 0.00 N ATOM 149 CE2 TRP A 7 3.360 0.004 -2.185 1.00 0.00 C ATOM 150 CE3 TRP A 7 5.712 0.244 -2.670 1.00 0.00 C ATOM 151 CZ2 TRP A 7 3.090 1.228 -2.799 1.00 0.00 C ATOM 152 CZ3 TRP A 7 5.450 1.474 -3.286 1.00 0.00 C ATOM 153 CH2 TRP A 7 4.142 1.965 -3.352 1.00 0.00 C ATOM 0 H TRP A 7 4.339 -2.942 0.934 1.00 0.00 H new ATOM 0 HA TRP A 7 7.081 -2.951 0.610 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.548 -2.571 -1.819 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.425 -3.715 -1.110 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.967 -2.877 -0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.582 -0.870 -1.414 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.725 -0.129 -2.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.078 1.602 -2.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.261 2.046 -3.712 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.944 2.913 -3.830 1.00 0.00 H new ATOM 164 N LEU A 8 6.313 -0.010 1.167 1.00 0.00 N ATOM 165 CA LEU A 8 6.787 1.372 1.171 1.00 0.00 C ATOM 166 C LEU A 8 8.071 1.467 1.980 1.00 0.00 C ATOM 167 O LEU A 8 8.895 2.352 1.751 1.00 0.00 O ATOM 168 CB LEU A 8 5.732 2.304 1.774 1.00 0.00 C ATOM 169 CG LEU A 8 4.332 1.782 1.455 1.00 0.00 C ATOM 170 CD1 LEU A 8 3.284 2.688 2.109 1.00 0.00 C ATOM 171 CD2 LEU A 8 4.111 1.771 -0.052 1.00 0.00 C ATOM 0 H LEU A 8 5.627 -0.235 1.888 1.00 0.00 H new ATOM 0 HA LEU A 8 6.975 1.678 0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.867 2.370 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.853 3.311 1.375 1.00 0.00 H new ATOM 0 HG LEU A 8 4.237 0.768 1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.286 2.314 1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.431 2.693 3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.388 3.702 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.111 1.397 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.213 2.784 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.851 1.124 -0.523 1.00 0.00 H new HETATM 183 N NH2 A 9 8.287 0.592 2.922 1.00 0.00 N TER 186 NH2 A 9