USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 4 -6.340 -0.598 2.395 1.00 0.00 N ATOM 52 CA TRP A 4 -6.023 -1.944 1.834 1.00 0.00 C ATOM 53 C TRP A 4 -4.982 -1.809 0.725 1.00 0.00 C ATOM 54 O TRP A 4 -3.899 -2.355 0.804 1.00 0.00 O ATOM 55 CB TRP A 4 -7.341 -2.473 1.270 1.00 0.00 C ATOM 56 CG TRP A 4 -7.646 -3.796 1.895 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.718 -4.057 2.675 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.889 -5.038 1.810 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.671 -5.382 3.072 1.00 0.00 N ATOM 60 CE2 TRP A 4 -7.562 -6.028 2.563 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.695 -5.399 1.157 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -7.069 -7.330 2.666 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -5.198 -6.708 1.259 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.883 -7.671 2.012 1.00 0.00 C ATOM 0 HA TRP A 4 -5.612 -2.617 2.586 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.147 -1.767 1.472 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.272 -2.576 0.187 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.486 -3.347 2.945 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -9.370 -5.827 3.667 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.158 -4.665 0.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.601 -8.068 3.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.281 -6.975 0.754 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.494 -8.676 2.087 1.00 0.00 H new ATOM 75 N LYS A 5 -5.297 -1.071 -0.300 1.00 0.00 N ATOM 76 CA LYS A 5 -4.323 -0.881 -1.411 1.00 0.00 C ATOM 77 C LYS A 5 -3.146 -0.026 -0.927 1.00 0.00 C ATOM 78 O LYS A 5 -2.179 0.179 -1.634 1.00 0.00 O ATOM 79 CB LYS A 5 -5.104 -0.151 -2.505 1.00 0.00 C ATOM 80 CG LYS A 5 -5.973 -1.155 -3.266 1.00 0.00 C ATOM 81 CD LYS A 5 -5.339 -1.454 -4.625 1.00 0.00 C ATOM 82 CE LYS A 5 -5.637 -2.904 -5.019 1.00 0.00 C ATOM 83 NZ LYS A 5 -6.088 -2.830 -6.436 1.00 0.00 N ATOM 0 H LYS A 5 -6.188 -0.590 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.911 -1.824 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.728 0.626 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.416 0.343 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.073 -2.075 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.977 -0.753 -3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.732 -0.773 -5.380 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.262 -1.292 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.751 -3.531 -4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.408 -3.337 -4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.312 -3.786 -6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.936 -2.232 -6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.331 -2.420 -7.020 1.00 0.00 H new ATOM 97 N TRP A 6 -3.222 0.468 0.280 1.00 0.00 N ATOM 98 CA TRP A 6 -2.104 1.303 0.820 1.00 0.00 C ATOM 99 C TRP A 6 -1.015 0.398 1.401 1.00 0.00 C ATOM 100 O TRP A 6 0.158 0.568 1.133 1.00 0.00 O ATOM 101 CB TRP A 6 -2.714 2.175 1.928 1.00 0.00 C ATOM 102 CG TRP A 6 -2.412 3.613 1.651 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.327 4.612 1.636 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.128 4.230 1.351 1.00 0.00 C ATOM 105 NE1 TRP A 6 -2.683 5.801 1.345 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.327 5.617 1.161 1.00 0.00 C ATOM 107 CE3 TRP A 6 0.179 3.724 1.227 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.268 6.473 0.858 1.00 0.00 C ATOM 109 CZ3 TRP A 6 1.248 4.583 0.922 1.00 0.00 C ATOM 110 CH2 TRP A 6 1.024 5.955 0.739 1.00 0.00 C ATOM 0 H TRP A 6 -4.007 0.331 0.916 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.649 1.915 0.041 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.792 2.021 1.975 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.308 1.887 2.898 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.385 4.499 1.821 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.153 6.704 1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.362 2.669 1.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.446 7.529 0.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.247 4.185 0.828 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.850 6.611 0.506 1.00 0.00 H new ATOM 121 N ALA A 7 -1.398 -0.563 2.197 1.00 0.00 N ATOM 122 CA ALA A 7 -0.393 -1.484 2.799 1.00 0.00 C ATOM 123 C ALA A 7 0.467 -2.124 1.705 1.00 0.00 C ATOM 124 O ALA A 7 1.566 -2.577 1.952 1.00 0.00 O ATOM 125 CB ALA A 7 -1.222 -2.549 3.520 1.00 0.00 C ATOM 0 H ALA A 7 -2.366 -0.750 2.457 1.00 0.00 H new ATOM 0 HA ALA A 7 0.290 -0.967 3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.556 -3.270 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.842 -2.074 4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.860 -3.062 2.801 1.00 0.00 H new ATOM 131 N TRP A 8 -0.026 -2.164 0.497 1.00 0.00 N ATOM 132 CA TRP A 8 0.766 -2.776 -0.609 1.00 0.00 C ATOM 133 C TRP A 8 1.989 -1.921 -0.923 1.00 0.00 C ATOM 134 O TRP A 8 3.080 -2.168 -0.448 1.00 0.00 O ATOM 135 CB TRP A 8 -0.176 -2.796 -1.817 1.00 0.00 C ATOM 136 CG TRP A 8 0.619 -2.931 -3.088 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.670 -2.015 -4.083 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.481 -4.026 -3.506 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.488 -2.491 -5.092 1.00 0.00 N ATOM 140 CE2 TRP A 8 2.012 -3.728 -4.782 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.840 -5.236 -2.907 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.869 -4.609 -5.440 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.704 -6.130 -3.562 1.00 0.00 C ATOM 144 CH2 TRP A 8 3.216 -5.817 -4.828 1.00 0.00 C ATOM 0 H TRP A 8 -0.940 -1.801 0.228 1.00 0.00 H new ATOM 0 HA TRP A 8 1.123 -3.772 -0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.878 -3.625 -1.728 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.766 -1.880 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.155 -1.066 -4.088 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.680 -1.989 -5.959 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.450 -5.487 -1.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.262 -4.360 -6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.974 -7.062 -3.088 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.877 -6.508 -5.330 1.00 0.00 H new ATOM 155 N TRP A 9 1.809 -0.929 -1.744 1.00 0.00 N ATOM 156 CA TRP A 9 2.950 -0.066 -2.127 1.00 0.00 C ATOM 157 C TRP A 9 3.815 0.271 -0.906 1.00 0.00 C ATOM 158 O TRP A 9 4.992 0.545 -1.030 1.00 0.00 O ATOM 159 CB TRP A 9 2.317 1.186 -2.732 1.00 0.00 C ATOM 160 CG TRP A 9 3.382 2.014 -3.371 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.724 1.983 -4.679 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.250 2.988 -2.743 1.00 0.00 C ATOM 163 NE1 TRP A 9 4.754 2.888 -4.890 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.111 3.532 -3.720 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.363 3.445 -1.427 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.060 4.503 -3.397 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.314 4.420 -1.090 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.163 4.949 -2.074 1.00 0.00 C ATOM 0 H TRP A 9 0.915 -0.679 -2.167 1.00 0.00 H new ATOM 0 HA TRP A 9 3.618 -0.557 -2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.564 0.907 -3.470 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.808 1.761 -1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.271 1.358 -5.434 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.193 3.057 -5.795 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.713 3.044 -0.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.709 4.906 -4.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.393 4.765 -0.069 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.895 5.699 -1.811 1.00 0.00 H new ATOM 179 N ALA A 10 3.252 0.240 0.272 1.00 0.00 N ATOM 180 CA ALA A 10 4.061 0.545 1.490 1.00 0.00 C ATOM 181 C ALA A 10 5.106 -0.552 1.704 1.00 0.00 C ATOM 182 O ALA A 10 6.190 -0.306 2.194 1.00 0.00 O ATOM 183 CB ALA A 10 3.058 0.573 2.641 1.00 0.00 C ATOM 0 H ALA A 10 2.272 0.018 0.445 1.00 0.00 H new ATOM 0 HA ALA A 10 4.600 1.489 1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.579 0.792 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.311 1.344 2.454 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.567 -0.397 2.719 1.00 0.00 H new ATOM 189 N TRP A 11 4.789 -1.761 1.330 1.00 0.00 N ATOM 190 CA TRP A 11 5.764 -2.876 1.499 1.00 0.00 C ATOM 191 C TRP A 11 6.916 -2.712 0.501 1.00 0.00 C ATOM 192 O TRP A 11 8.075 -2.866 0.831 1.00 0.00 O ATOM 193 CB TRP A 11 4.953 -4.156 1.205 1.00 0.00 C ATOM 194 CG TRP A 11 5.281 -4.683 -0.167 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.514 -4.528 -1.269 1.00 0.00 C ATOM 196 CD2 TRP A 11 6.462 -5.421 -0.594 1.00 0.00 C ATOM 197 NE1 TRP A 11 5.145 -5.133 -2.341 1.00 0.00 N ATOM 198 CE2 TRP A 11 6.347 -5.700 -1.975 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.606 -5.875 0.079 1.00 0.00 C ATOM 200 CZ2 TRP A 11 7.334 -6.405 -2.664 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.605 -6.584 -0.609 1.00 0.00 C ATOM 202 CH2 TRP A 11 8.468 -6.850 -1.978 1.00 0.00 C ATOM 0 H TRP A 11 3.896 -2.025 0.914 1.00 0.00 H new ATOM 0 HA TRP A 11 6.210 -2.903 2.493 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.175 -4.915 1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.886 -3.942 1.274 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.564 -4.016 -1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.767 -5.157 -3.288 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.720 -5.678 1.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.223 -6.606 -3.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.483 -6.926 -0.080 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.237 -7.398 -2.502 1.00 0.00 H new ATOM 213 N ARG A 12 6.584 -2.426 -0.727 1.00 0.00 N ATOM 214 CA ARG A 12 7.631 -2.275 -1.776 1.00 0.00 C ATOM 215 C ARG A 12 8.765 -1.381 -1.266 1.00 0.00 C ATOM 216 O ARG A 12 9.901 -1.508 -1.678 1.00 0.00 O ATOM 217 CB ARG A 12 6.924 -1.622 -2.966 1.00 0.00 C ATOM 218 CG ARG A 12 5.838 -2.563 -3.515 1.00 0.00 C ATOM 219 CD ARG A 12 5.421 -2.114 -4.922 1.00 0.00 C ATOM 220 NE ARG A 12 5.349 -0.628 -4.854 1.00 0.00 N ATOM 221 CZ ARG A 12 6.210 0.098 -5.513 1.00 0.00 C ATOM 222 NH1 ARG A 12 6.072 0.267 -6.800 1.00 0.00 N ATOM 223 NH2 ARG A 12 7.210 0.654 -4.886 1.00 0.00 N ATOM 0 H ARG A 12 5.627 -2.290 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 12 8.077 -3.231 -2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.476 -0.677 -2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.648 -1.393 -3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.213 -3.586 -3.546 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.973 -2.561 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.145 -2.439 -5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.459 -2.542 -5.203 1.00 0.00 H new ATOM 0 HE ARG A 12 4.627 -0.178 -4.292 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.291 -0.168 -7.291 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.745 0.835 -7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.319 0.521 -3.881 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.883 1.221 -5.401 1.00 0.00 H new ATOM 237 N ARG A 13 8.465 -0.480 -0.373 1.00 0.00 N ATOM 238 CA ARG A 13 9.525 0.422 0.162 1.00 0.00 C ATOM 239 C ARG A 13 10.612 -0.398 0.863 1.00 0.00 C ATOM 240 O ARG A 13 11.789 -0.138 0.706 1.00 0.00 O ATOM 241 CB ARG A 13 8.807 1.327 1.163 1.00 0.00 C ATOM 242 CG ARG A 13 9.837 2.046 2.034 1.00 0.00 C ATOM 243 CD ARG A 13 9.587 3.557 1.979 1.00 0.00 C ATOM 244 NE ARG A 13 10.276 4.019 0.735 1.00 0.00 N ATOM 245 CZ ARG A 13 9.885 3.575 -0.428 1.00 0.00 C ATOM 246 NH1 ARG A 13 8.636 3.701 -0.789 1.00 0.00 N ATOM 247 NH2 ARG A 13 10.741 3.004 -1.230 1.00 0.00 N ATOM 0 H ARG A 13 7.532 -0.328 0.010 1.00 0.00 H new ATOM 0 HA ARG A 13 10.016 0.994 -0.625 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.191 2.055 0.634 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.137 0.736 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.769 1.693 3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.845 1.820 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.520 3.779 1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.989 4.056 2.861 1.00 0.00 H new ATOM 0 HE ARG A 13 11.050 4.680 0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.966 4.147 -0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.330 3.354 -1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.716 2.905 -0.948 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.435 2.657 -2.139 1.00 0.00 H new