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 -6.379 -0.522 2.676 1.00 0.00 N ATOM 52 CA TRP A 4 -6.016 -1.881 2.172 1.00 0.00 C ATOM 53 C TRP A 4 -4.974 -1.755 1.064 1.00 0.00 C ATOM 54 O TRP A 4 -3.873 -2.261 1.168 1.00 0.00 O ATOM 55 CB TRP A 4 -7.313 -2.474 1.620 1.00 0.00 C ATOM 56 CG TRP A 4 -7.517 -3.837 2.197 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.557 -4.201 2.981 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.677 -5.019 2.054 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.411 -5.534 3.326 1.00 0.00 N ATOM 60 CE2 TRP A 4 -7.268 -6.081 2.778 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.473 -5.270 1.371 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -6.685 -7.348 2.824 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -4.883 -6.544 1.415 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.488 -7.581 2.140 1.00 0.00 C ATOM 0 HA TRP A 4 -5.590 -2.511 2.953 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.156 -1.830 1.871 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.267 -2.530 0.532 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.368 -3.558 3.288 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -9.067 -6.049 3.913 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.999 -4.478 0.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.155 -8.143 3.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.958 -6.726 0.888 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.030 -8.559 2.170 1.00 0.00 H new ATOM 75 N LYS A 5 -5.310 -1.071 0.009 1.00 0.00 N ATOM 76 CA LYS A 5 -4.339 -0.892 -1.107 1.00 0.00 C ATOM 77 C LYS A 5 -3.190 0.015 -0.655 1.00 0.00 C ATOM 78 O LYS A 5 -2.227 0.220 -1.369 1.00 0.00 O ATOM 79 CB LYS A 5 -5.139 -0.227 -2.228 1.00 0.00 C ATOM 80 CG LYS A 5 -4.412 -0.422 -3.560 1.00 0.00 C ATOM 81 CD LYS A 5 -5.431 -0.725 -4.660 1.00 0.00 C ATOM 82 CE LYS A 5 -5.847 -2.197 -4.581 1.00 0.00 C ATOM 83 NZ LYS A 5 -6.229 -2.562 -5.973 1.00 0.00 N ATOM 0 H LYS A 5 -6.217 -0.626 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.897 -1.835 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.139 -0.658 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.261 0.836 -2.021 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.846 0.475 -3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.695 -1.239 -3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.305 -0.083 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.001 -0.510 -5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.029 -2.820 -4.220 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.681 -2.336 -3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.527 -3.558 -6.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.014 -1.957 -6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.413 -2.426 -6.604 1.00 0.00 H new ATOM 97 N TRP A 6 -3.281 0.553 0.533 1.00 0.00 N ATOM 98 CA TRP A 6 -2.186 1.439 1.037 1.00 0.00 C ATOM 99 C TRP A 6 -1.066 0.585 1.635 1.00 0.00 C ATOM 100 O TRP A 6 0.098 0.776 1.343 1.00 0.00 O ATOM 101 CB TRP A 6 -2.814 2.328 2.122 1.00 0.00 C ATOM 102 CG TRP A 6 -2.546 3.764 1.804 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.483 4.742 1.766 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.277 4.401 1.479 1.00 0.00 C ATOM 105 NE1 TRP A 6 -2.867 5.937 1.438 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.508 5.778 1.252 1.00 0.00 C ATOM 107 CE3 TRP A 6 0.041 3.921 1.362 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.469 6.649 0.919 1.00 0.00 C ATOM 109 CZ3 TRP A 6 1.089 4.794 1.027 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.834 6.156 0.806 1.00 0.00 C ATOM 0 H TRP A 6 -4.062 0.419 1.175 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.756 2.041 0.237 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.888 2.150 2.176 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.400 2.077 3.098 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.537 4.611 1.960 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.357 6.827 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.248 2.875 1.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.671 7.696 0.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.096 4.415 0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.644 6.823 0.549 1.00 0.00 H new ATOM 121 N ALA A 7 -1.412 -0.360 2.466 1.00 0.00 N ATOM 122 CA ALA A 7 -0.373 -1.234 3.080 1.00 0.00 C ATOM 123 C ALA A 7 0.506 -1.852 1.990 1.00 0.00 C ATOM 124 O ALA A 7 1.635 -2.230 2.229 1.00 0.00 O ATOM 125 CB ALA A 7 -1.158 -2.320 3.817 1.00 0.00 C ATOM 0 H ALA A 7 -2.371 -0.565 2.747 1.00 0.00 H new ATOM 0 HA ALA A 7 0.290 -0.685 3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.463 -3.008 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.795 -1.859 4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.776 -2.868 3.106 1.00 0.00 H new ATOM 131 N TRP A 8 -0.006 -1.957 0.794 1.00 0.00 N ATOM 132 CA TRP A 8 0.799 -2.550 -0.313 1.00 0.00 C ATOM 133 C TRP A 8 2.052 -1.718 -0.559 1.00 0.00 C ATOM 134 O TRP A 8 3.123 -2.015 -0.069 1.00 0.00 O ATOM 135 CB TRP A 8 -0.112 -2.494 -1.543 1.00 0.00 C ATOM 136 CG TRP A 8 0.707 -2.594 -2.802 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.806 -1.635 -3.753 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.545 -3.693 -3.255 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.628 -2.089 -4.768 1.00 0.00 N ATOM 140 CE2 TRP A 8 2.109 -3.353 -4.506 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.857 -4.942 -2.707 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.952 -4.228 -5.192 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.708 -5.828 -3.389 1.00 0.00 C ATOM 144 CH2 TRP A 8 3.251 -5.473 -4.631 1.00 0.00 C ATOM 0 H TRP A 8 -0.946 -1.658 0.535 1.00 0.00 H new ATOM 0 HA TRP A 8 1.122 -3.565 -0.083 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.836 -3.308 -1.506 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.679 -1.563 -1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.321 -0.671 -3.723 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.851 -1.554 -5.607 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.440 -5.227 -1.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.370 -3.946 -6.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.945 -6.788 -2.954 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.900 -6.160 -5.154 1.00 0.00 H new ATOM 155 N TRP A 9 1.922 -0.686 -1.341 1.00 0.00 N ATOM 156 CA TRP A 9 3.095 0.159 -1.655 1.00 0.00 C ATOM 157 C TRP A 9 3.939 0.405 -0.398 1.00 0.00 C ATOM 158 O TRP A 9 5.130 0.635 -0.479 1.00 0.00 O ATOM 159 CB TRP A 9 2.512 1.459 -2.205 1.00 0.00 C ATOM 160 CG TRP A 9 3.612 2.290 -2.776 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.983 2.321 -4.077 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.492 3.206 -2.079 1.00 0.00 C ATOM 163 NE1 TRP A 9 5.039 3.207 -4.217 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.388 3.778 -3.008 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.589 3.587 -0.738 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.356 4.704 -2.612 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.558 4.516 -0.329 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.440 5.074 -1.265 1.00 0.00 C ATOM 0 H TRP A 9 1.047 -0.393 -1.777 1.00 0.00 H new ATOM 0 HA TRP A 9 3.764 -0.313 -2.375 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.769 1.242 -2.972 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.001 2.006 -1.412 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.531 1.750 -4.874 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.501 3.412 -5.103 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.913 3.163 -0.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.033 5.130 -3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.625 4.802 0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.184 5.789 -0.947 1.00 0.00 H new ATOM 179 N ALA A 10 3.343 0.343 0.762 1.00 0.00 N ATOM 180 CA ALA A 10 4.128 0.556 2.014 1.00 0.00 C ATOM 181 C ALA A 10 5.131 -0.584 2.194 1.00 0.00 C ATOM 182 O ALA A 10 6.205 -0.404 2.735 1.00 0.00 O ATOM 183 CB ALA A 10 3.095 0.550 3.140 1.00 0.00 C ATOM 0 H ALA A 10 2.350 0.155 0.898 1.00 0.00 H new ATOM 0 HA ALA A 10 4.697 1.486 1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.597 0.702 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.375 1.352 2.977 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.575 -0.408 3.151 1.00 0.00 H new ATOM 189 N TRP A 11 4.791 -1.756 1.733 1.00 0.00 N ATOM 190 CA TRP A 11 5.725 -2.909 1.863 1.00 0.00 C ATOM 191 C TRP A 11 6.907 -2.732 0.904 1.00 0.00 C ATOM 192 O TRP A 11 8.052 -2.940 1.253 1.00 0.00 O ATOM 193 CB TRP A 11 4.879 -4.142 1.481 1.00 0.00 C ATOM 194 CG TRP A 11 5.227 -4.612 0.095 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.505 -4.361 -1.021 1.00 0.00 C ATOM 196 CD2 TRP A 11 6.381 -5.390 -0.335 1.00 0.00 C ATOM 197 NE1 TRP A 11 5.139 -4.943 -2.103 1.00 0.00 N ATOM 198 CE2 TRP A 11 6.299 -5.591 -1.731 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.476 -5.938 0.349 1.00 0.00 C ATOM 200 CZ2 TRP A 11 7.271 -6.311 -2.425 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.460 -6.663 -0.344 1.00 0.00 C ATOM 202 CH2 TRP A 11 8.356 -6.851 -1.729 1.00 0.00 C ATOM 0 H TRP A 11 3.906 -1.965 1.271 1.00 0.00 H new ATOM 0 HA TRP A 11 6.146 -3.003 2.864 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.052 -4.945 2.198 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.819 -3.893 1.531 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.584 -3.798 -1.060 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.791 -4.899 -3.061 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.563 -5.802 1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.186 -6.450 -3.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.300 -7.077 0.193 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.113 -7.412 -2.257 1.00 0.00 H new ATOM 213 N ARG A 12 6.618 -2.366 -0.314 1.00 0.00 N ATOM 214 CA ARG A 12 7.699 -2.192 -1.325 1.00 0.00 C ATOM 215 C ARG A 12 8.835 -1.346 -0.743 1.00 0.00 C ATOM 216 O ARG A 12 9.978 -1.470 -1.136 1.00 0.00 O ATOM 217 CB ARG A 12 7.041 -1.470 -2.505 1.00 0.00 C ATOM 218 CG ARG A 12 5.940 -2.353 -3.116 1.00 0.00 C ATOM 219 CD ARG A 12 5.545 -1.808 -4.494 1.00 0.00 C ATOM 220 NE ARG A 12 5.459 -0.330 -4.317 1.00 0.00 N ATOM 221 CZ ARG A 12 6.474 0.424 -4.637 1.00 0.00 C ATOM 222 NH1 ARG A 12 7.054 0.281 -5.797 1.00 0.00 N ATOM 223 NH2 ARG A 12 6.910 1.322 -3.795 1.00 0.00 N ATOM 0 H ARG A 12 5.675 -2.179 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 12 8.133 -3.145 -1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.616 -0.524 -2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.790 -1.234 -3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.294 -3.380 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.070 -2.373 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.285 -2.072 -5.249 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.592 -2.222 -4.823 1.00 0.00 H new ATOM 0 HE ARG A 12 4.607 0.091 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.714 -0.421 -6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.848 0.871 -6.047 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.457 1.433 -2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.704 1.912 -4.044 1.00 0.00 H new ATOM 237 N ARG A 13 8.529 -0.485 0.188 1.00 0.00 N ATOM 238 CA ARG A 13 9.591 0.368 0.793 1.00 0.00 C ATOM 239 C ARG A 13 10.215 -0.337 2.000 1.00 0.00 C ATOM 240 O ARG A 13 10.086 0.113 3.121 1.00 0.00 O ATOM 241 CB ARG A 13 8.871 1.645 1.232 1.00 0.00 C ATOM 242 CG ARG A 13 9.799 2.846 1.045 1.00 0.00 C ATOM 243 CD ARG A 13 9.166 3.832 0.059 1.00 0.00 C ATOM 244 NE ARG A 13 9.766 3.494 -1.265 1.00 0.00 N ATOM 245 CZ ARG A 13 10.931 3.981 -1.595 1.00 0.00 C ATOM 246 NH1 ARG A 13 11.154 5.263 -1.499 1.00 0.00 N ATOM 247 NH2 ARG A 13 11.874 3.185 -2.021 1.00 0.00 N ATOM 0 H ARG A 13 7.590 -0.335 0.556 1.00 0.00 H new ATOM 0 HA ARG A 13 10.401 0.575 0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.961 1.781 0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.570 1.564 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.975 3.336 2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.769 2.515 0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.081 3.728 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.382 4.863 0.339 1.00 0.00 H new ATOM 0 HE ARG A 13 9.266 2.883 -1.911 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.418 5.885 -1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.065 5.643 -1.757 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.700 2.183 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.785 3.565 -2.279 1.00 0.00 H new