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 -7.136 -0.637 4.266 1.00 0.00 N ATOM 52 CA TRP A 4 -6.409 -1.919 4.036 1.00 0.00 C ATOM 53 C TRP A 4 -5.412 -1.790 2.880 1.00 0.00 C ATOM 54 O TRP A 4 -4.344 -2.370 2.904 1.00 0.00 O ATOM 55 CB TRP A 4 -7.498 -2.933 3.696 1.00 0.00 C ATOM 56 CG TRP A 4 -7.383 -4.102 4.616 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.310 -4.467 5.530 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.292 -5.058 4.733 1.00 0.00 C ATOM 59 NE1 TRP A 4 -7.859 -5.592 6.198 1.00 0.00 N ATOM 60 CE2 TRP A 4 -6.619 -5.995 5.742 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.063 -5.203 4.066 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -5.756 -7.039 6.077 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -4.192 -6.253 4.400 1.00 0.00 C ATOM 64 CH2 TRP A 4 -4.538 -7.169 5.405 1.00 0.00 C ATOM 0 HA TRP A 4 -5.826 -2.215 4.908 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.482 -2.474 3.793 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.398 -3.258 2.661 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.248 -3.963 5.709 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.379 -6.066 6.937 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.787 -4.502 3.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -6.028 -7.742 6.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.251 -6.356 3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.864 -7.974 5.659 1.00 0.00 H new ATOM 75 N LYS A 5 -5.746 -1.040 1.868 1.00 0.00 N ATOM 76 CA LYS A 5 -4.811 -0.887 0.716 1.00 0.00 C ATOM 77 C LYS A 5 -3.686 0.090 1.068 1.00 0.00 C ATOM 78 O LYS A 5 -2.851 0.412 0.246 1.00 0.00 O ATOM 79 CB LYS A 5 -5.669 -0.333 -0.421 1.00 0.00 C ATOM 80 CG LYS A 5 -6.506 -1.460 -1.028 1.00 0.00 C ATOM 81 CD LYS A 5 -6.114 -1.652 -2.494 1.00 0.00 C ATOM 82 CE LYS A 5 -4.992 -2.688 -2.591 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.255 -2.341 -3.837 1.00 0.00 N ATOM 0 H LYS A 5 -6.624 -0.527 1.787 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.335 -1.829 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.321 0.457 -0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.033 0.114 -1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.347 -2.385 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.567 -1.221 -0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.978 -1.980 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.786 -0.704 -2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.338 -2.644 -1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.393 -3.701 -2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.469 -3.008 -3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.901 -2.398 -4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.879 -1.374 -3.760 1.00 0.00 H new ATOM 97 N TRP A 6 -3.657 0.561 2.283 1.00 0.00 N ATOM 98 CA TRP A 6 -2.580 1.516 2.684 1.00 0.00 C ATOM 99 C TRP A 6 -1.394 0.756 3.288 1.00 0.00 C ATOM 100 O TRP A 6 -0.257 0.966 2.914 1.00 0.00 O ATOM 101 CB TRP A 6 -3.219 2.438 3.728 1.00 0.00 C ATOM 102 CG TRP A 6 -2.716 3.835 3.535 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.483 4.905 3.218 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.349 4.331 3.640 1.00 0.00 C ATOM 105 NE1 TRP A 6 -2.675 6.024 3.123 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.351 5.721 3.374 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.119 3.717 3.938 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.178 6.475 3.402 1.00 0.00 C ATOM 109 CZ3 TRP A 6 1.065 4.472 3.967 1.00 0.00 C ATOM 110 CH2 TRP A 6 1.036 5.848 3.700 1.00 0.00 C ATOM 0 H TRP A 6 -4.328 0.329 3.015 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.196 2.078 1.833 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.305 2.415 3.633 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.979 2.089 4.732 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.552 4.888 3.064 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.015 6.958 2.895 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.085 2.658 4.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.207 7.535 3.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.004 3.990 4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.950 6.423 3.724 1.00 0.00 H new ATOM 121 N ALA A 7 -1.646 -0.127 4.218 1.00 0.00 N ATOM 122 CA ALA A 7 -0.529 -0.895 4.840 1.00 0.00 C ATOM 123 C ALA A 7 0.326 -1.558 3.756 1.00 0.00 C ATOM 124 O ALA A 7 1.475 -1.889 3.975 1.00 0.00 O ATOM 125 CB ALA A 7 -1.212 -1.955 5.706 1.00 0.00 C ATOM 0 H ALA A 7 -2.576 -0.349 4.573 1.00 0.00 H new ATOM 0 HA ALA A 7 0.136 -0.258 5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.455 -2.564 6.200 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.832 -1.466 6.458 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.836 -2.591 5.078 1.00 0.00 H new ATOM 131 N TRP A 8 -0.224 -1.754 2.589 1.00 0.00 N ATOM 132 CA TRP A 8 0.560 -2.396 1.495 1.00 0.00 C ATOM 133 C TRP A 8 1.855 -1.630 1.254 1.00 0.00 C ATOM 134 O TRP A 8 2.906 -1.980 1.752 1.00 0.00 O ATOM 135 CB TRP A 8 -0.335 -2.307 0.253 1.00 0.00 C ATOM 136 CG TRP A 8 0.495 -2.451 -0.996 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.653 -1.500 -1.946 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.283 -3.592 -1.436 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.465 -1.995 -2.949 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.879 -3.282 -2.681 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.526 -4.853 -0.884 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.687 -4.199 -3.353 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.340 -5.781 -1.553 1.00 0.00 C ATOM 144 CH2 TRP A 8 2.918 -5.455 -2.789 1.00 0.00 C ATOM 0 H TRP A 8 -1.181 -1.498 2.346 1.00 0.00 H new ATOM 0 HA TRP A 8 0.829 -3.424 1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.095 -3.088 0.286 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.860 -1.352 0.242 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.215 -0.513 -1.924 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.726 -1.472 -3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.084 -5.116 0.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.131 -3.939 -4.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.522 -6.751 -1.114 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.540 -6.173 -3.303 1.00 0.00 H new ATOM 155 N TRP A 9 1.783 -0.599 0.466 1.00 0.00 N ATOM 156 CA TRP A 9 3.000 0.183 0.153 1.00 0.00 C ATOM 157 C TRP A 9 3.856 0.386 1.410 1.00 0.00 C ATOM 158 O TRP A 9 5.057 0.552 1.330 1.00 0.00 O ATOM 159 CB TRP A 9 2.491 1.513 -0.401 1.00 0.00 C ATOM 160 CG TRP A 9 3.637 2.267 -0.989 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.993 2.267 -2.294 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.584 3.124 -0.306 1.00 0.00 C ATOM 163 NE1 TRP A 9 5.105 3.080 -2.450 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.505 3.631 -1.249 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.723 3.503 1.032 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.538 4.491 -0.868 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.755 4.367 1.425 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.663 4.861 0.477 1.00 0.00 C ATOM 0 H TRP A 9 0.927 -0.264 0.024 1.00 0.00 H new ATOM 0 HA TRP A 9 3.642 -0.327 -0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.728 1.337 -1.159 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.024 2.097 0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.494 1.724 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.570 3.250 -3.342 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.029 3.127 1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.234 4.867 -1.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.851 4.653 2.462 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.457 5.526 0.784 1.00 0.00 H new ATOM 179 N ALA A 10 3.256 0.362 2.571 1.00 0.00 N ATOM 180 CA ALA A 10 4.052 0.538 3.822 1.00 0.00 C ATOM 181 C ALA A 10 4.981 -0.661 4.017 1.00 0.00 C ATOM 182 O ALA A 10 6.078 -0.535 4.523 1.00 0.00 O ATOM 183 CB ALA A 10 3.020 0.614 4.944 1.00 0.00 C ATOM 0 H ALA A 10 2.254 0.229 2.707 1.00 0.00 H new ATOM 0 HA ALA A 10 4.681 1.428 3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.530 0.744 5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.355 1.460 4.770 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.438 -0.307 4.966 1.00 0.00 H new ATOM 189 N TRP A 11 4.552 -1.824 3.608 1.00 0.00 N ATOM 190 CA TRP A 11 5.413 -3.030 3.757 1.00 0.00 C ATOM 191 C TRP A 11 6.618 -2.920 2.816 1.00 0.00 C ATOM 192 O TRP A 11 7.739 -3.228 3.172 1.00 0.00 O ATOM 193 CB TRP A 11 4.506 -4.214 3.361 1.00 0.00 C ATOM 194 CG TRP A 11 4.848 -4.704 1.980 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.163 -4.410 0.853 1.00 0.00 C ATOM 196 CD2 TRP A 11 5.962 -5.548 1.570 1.00 0.00 C ATOM 197 NE1 TRP A 11 4.782 -5.025 -0.220 1.00 0.00 N ATOM 198 CE2 TRP A 11 5.894 -5.742 0.171 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.010 -6.161 2.270 1.00 0.00 C ATOM 200 CZ2 TRP A 11 6.833 -6.517 -0.508 1.00 0.00 C ATOM 201 CZ3 TRP A 11 7.960 -6.943 1.593 1.00 0.00 C ATOM 202 CH2 TRP A 11 7.871 -7.122 0.205 1.00 0.00 C ATOM 0 H TRP A 11 3.642 -1.990 3.177 1.00 0.00 H new ATOM 0 HA TRP A 11 5.808 -3.149 4.766 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.623 -5.025 4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.461 -3.906 3.395 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.277 -3.795 0.799 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.456 -4.957 -1.184 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.088 -6.031 3.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.759 -6.649 -1.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.763 -7.409 2.144 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.603 -7.726 -0.311 1.00 0.00 H new ATOM 213 N ARG A 12 6.373 -2.500 1.607 1.00 0.00 N ATOM 214 CA ARG A 12 7.476 -2.382 0.614 1.00 0.00 C ATOM 215 C ARG A 12 8.640 -1.587 1.211 1.00 0.00 C ATOM 216 O ARG A 12 9.794 -1.896 0.991 1.00 0.00 O ATOM 217 CB ARG A 12 6.870 -1.638 -0.579 1.00 0.00 C ATOM 218 CG ARG A 12 5.742 -2.476 -1.205 1.00 0.00 C ATOM 219 CD ARG A 12 5.430 -1.960 -2.615 1.00 0.00 C ATOM 220 NE ARG A 12 5.465 -0.475 -2.505 1.00 0.00 N ATOM 221 CZ ARG A 12 6.395 0.204 -3.119 1.00 0.00 C ATOM 222 NH1 ARG A 12 6.749 -0.123 -4.332 1.00 0.00 N ATOM 223 NH2 ARG A 12 6.973 1.210 -2.521 1.00 0.00 N ATOM 0 H ARG A 12 5.451 -2.232 1.262 1.00 0.00 H new ATOM 0 HA ARG A 12 7.871 -3.355 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.480 -0.673 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.641 -1.438 -1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.037 -3.524 -1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.849 -2.422 -0.583 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.164 -2.319 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.454 -2.307 -2.954 1.00 0.00 H new ATOM 0 HE ARG A 12 4.762 0.012 -1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.299 -0.909 -4.800 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.476 0.408 -4.812 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.698 1.466 -1.573 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.700 1.740 -3.002 1.00 0.00 H new ATOM 237 N ARG A 13 8.345 -0.564 1.967 1.00 0.00 N ATOM 238 CA ARG A 13 9.432 0.251 2.579 1.00 0.00 C ATOM 239 C ARG A 13 10.488 -0.661 3.211 1.00 0.00 C ATOM 240 O ARG A 13 11.647 -0.309 3.295 1.00 0.00 O ATOM 241 CB ARG A 13 8.739 1.093 3.651 1.00 0.00 C ATOM 242 CG ARG A 13 9.732 2.103 4.229 1.00 0.00 C ATOM 243 CD ARG A 13 9.110 3.504 4.205 1.00 0.00 C ATOM 244 NE ARG A 13 9.223 3.950 2.786 1.00 0.00 N ATOM 245 CZ ARG A 13 10.243 4.669 2.410 1.00 0.00 C ATOM 246 NH1 ARG A 13 10.474 5.822 2.976 1.00 0.00 N ATOM 247 NH2 ARG A 13 11.034 4.237 1.465 1.00 0.00 N ATOM 0 H ARG A 13 7.397 -0.258 2.187 1.00 0.00 H new ATOM 0 HA ARG A 13 9.948 0.869 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.883 1.614 3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.357 0.449 4.443 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.994 1.827 5.251 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.655 2.094 3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.070 3.480 4.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.638 4.182 4.876 1.00 0.00 H new ATOM 0 HE ARG A 13 8.503 3.693 2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.856 6.161 3.713 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.272 6.384 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.854 3.337 1.021 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.832 4.800 1.171 1.00 0.00 H new