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 -6.103 -0.682 2.226 1.00 0.00 N ATOM 52 CA TRP A 4 -5.655 -2.006 1.701 1.00 0.00 C ATOM 53 C TRP A 4 -4.812 -1.799 0.445 1.00 0.00 C ATOM 54 O TRP A 4 -3.651 -2.154 0.394 1.00 0.00 O ATOM 55 CB TRP A 4 -6.936 -2.771 1.366 1.00 0.00 C ATOM 56 CG TRP A 4 -6.897 -4.111 2.024 1.00 0.00 C ATOM 57 CD1 TRP A 4 -7.773 -4.542 2.959 1.00 0.00 C ATOM 58 CD2 TRP A 4 -5.948 -5.199 1.820 1.00 0.00 C ATOM 59 NE1 TRP A 4 -7.427 -5.827 3.339 1.00 0.00 N ATOM 60 CE2 TRP A 4 -6.309 -6.275 2.665 1.00 0.00 C ATOM 61 CE3 TRP A 4 -4.823 -5.355 0.990 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -5.578 -7.464 2.685 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -4.086 -6.550 1.009 1.00 0.00 C ATOM 64 CH2 TRP A 4 -4.463 -7.602 1.855 1.00 0.00 C ATOM 0 HA TRP A 4 -5.044 -2.551 2.421 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -7.807 -2.211 1.706 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.033 -2.886 0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.607 -3.976 3.346 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.936 -6.376 4.032 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.524 -4.551 0.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.873 -8.272 3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.224 -6.659 0.368 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.892 -8.519 1.865 1.00 0.00 H new ATOM 75 N LYS A 5 -5.388 -1.208 -0.564 1.00 0.00 N ATOM 76 CA LYS A 5 -4.622 -0.955 -1.816 1.00 0.00 C ATOM 77 C LYS A 5 -3.567 0.128 -1.568 1.00 0.00 C ATOM 78 O LYS A 5 -2.763 0.437 -2.425 1.00 0.00 O ATOM 79 CB LYS A 5 -5.662 -0.472 -2.828 1.00 0.00 C ATOM 80 CG LYS A 5 -6.385 -1.677 -3.432 1.00 0.00 C ATOM 81 CD LYS A 5 -6.430 -1.537 -4.955 1.00 0.00 C ATOM 82 CE LYS A 5 -5.182 -2.178 -5.565 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.593 -2.594 -6.934 1.00 0.00 N ATOM 0 H LYS A 5 -6.357 -0.889 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.096 -1.842 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.379 0.189 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.178 0.107 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.871 -2.598 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.397 -1.745 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.327 -2.016 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.483 -0.484 -5.232 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.352 -1.472 -5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.849 -3.033 -4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.789 -3.043 -7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.380 -3.271 -6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.898 -1.759 -7.474 1.00 0.00 H new ATOM 97 N TRP A 6 -3.559 0.697 -0.392 1.00 0.00 N ATOM 98 CA TRP A 6 -2.546 1.752 -0.077 1.00 0.00 C ATOM 99 C TRP A 6 -1.246 1.089 0.381 1.00 0.00 C ATOM 100 O TRP A 6 -0.174 1.395 -0.103 1.00 0.00 O ATOM 101 CB TRP A 6 -3.143 2.596 1.060 1.00 0.00 C ATOM 102 CG TRP A 6 -3.101 4.041 0.681 1.00 0.00 C ATOM 103 CD1 TRP A 6 -4.150 4.896 0.752 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.976 4.816 0.174 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.737 6.144 0.321 1.00 0.00 N ATOM 106 CE2 TRP A 6 -2.406 6.146 -0.046 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.637 4.496 -0.113 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -1.538 7.124 -0.533 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.240 5.478 -0.604 1.00 0.00 C ATOM 110 CH2 TRP A 6 -0.211 6.789 -0.813 1.00 0.00 C ATOM 0 H TRP A 6 -4.208 0.479 0.364 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.320 2.370 -0.946 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.171 2.289 1.254 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.583 2.434 1.981 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.145 4.645 1.089 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.343 6.964 0.279 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.280 3.489 0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.890 8.133 -0.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.266 5.222 -0.821 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.467 7.540 -1.190 1.00 0.00 H new ATOM 121 N ALA A 7 -1.338 0.176 1.311 1.00 0.00 N ATOM 122 CA ALA A 7 -0.114 -0.517 1.804 1.00 0.00 C ATOM 123 C ALA A 7 0.713 -1.030 0.623 1.00 0.00 C ATOM 124 O ALA A 7 1.921 -1.140 0.698 1.00 0.00 O ATOM 125 CB ALA A 7 -0.637 -1.684 2.642 1.00 0.00 C ATOM 0 H ALA A 7 -2.210 -0.120 1.751 1.00 0.00 H new ATOM 0 HA ALA A 7 0.534 0.142 2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.204 -2.249 3.044 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.242 -1.300 3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.246 -2.337 2.017 1.00 0.00 H new ATOM 131 N TRP A 8 0.070 -1.344 -0.468 1.00 0.00 N ATOM 132 CA TRP A 8 0.815 -1.851 -1.656 1.00 0.00 C ATOM 133 C TRP A 8 2.069 -1.009 -1.889 1.00 0.00 C ATOM 134 O TRP A 8 3.157 -1.367 -1.490 1.00 0.00 O ATOM 135 CB TRP A 8 -0.161 -1.700 -2.831 1.00 0.00 C ATOM 136 CG TRP A 8 0.589 -1.616 -4.133 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.598 -0.544 -4.959 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.435 -2.618 -4.766 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.379 -0.832 -6.062 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.918 -2.099 -5.991 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.821 -3.915 -4.403 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.754 -2.843 -6.824 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.664 -4.670 -5.237 1.00 0.00 C ATOM 144 CH2 TRP A 8 3.127 -4.134 -6.446 1.00 0.00 C ATOM 0 H TRP A 8 -0.940 -1.271 -0.589 1.00 0.00 H new ATOM 0 HA TRP A 8 1.143 -2.883 -1.530 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.846 -2.548 -2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.767 -0.804 -2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.079 0.387 -4.784 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.538 -0.186 -6.835 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.468 -4.338 -3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.110 -2.424 -7.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.956 -5.668 -4.945 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.772 -4.719 -7.085 1.00 0.00 H new ATOM 155 N TRP A 9 1.916 0.105 -2.548 1.00 0.00 N ATOM 156 CA TRP A 9 3.090 0.970 -2.831 1.00 0.00 C ATOM 157 C TRP A 9 3.956 1.142 -1.577 1.00 0.00 C ATOM 158 O TRP A 9 5.133 1.430 -1.664 1.00 0.00 O ATOM 159 CB TRP A 9 2.498 2.305 -3.281 1.00 0.00 C ATOM 160 CG TRP A 9 3.581 3.147 -3.869 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.871 3.246 -5.186 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.525 4.005 -3.177 1.00 0.00 C ATOM 163 NE1 TRP A 9 4.935 4.118 -5.344 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.373 4.611 -4.130 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.718 4.308 -1.824 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.384 5.495 -3.747 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.732 5.194 -1.431 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.565 5.787 -2.391 1.00 0.00 C ATOM 0 H TRP A 9 1.025 0.453 -2.903 1.00 0.00 H new ATOM 0 HA TRP A 9 3.743 0.540 -3.591 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.711 2.138 -4.016 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.041 2.818 -2.435 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.357 2.730 -5.984 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.345 4.366 -6.245 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.082 3.856 -1.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.021 5.949 -4.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.872 5.421 -0.384 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.345 6.468 -2.084 1.00 0.00 H new ATOM 179 N ALA A 10 3.391 0.961 -0.415 1.00 0.00 N ATOM 180 CA ALA A 10 4.196 1.106 0.834 1.00 0.00 C ATOM 181 C ALA A 10 5.080 -0.127 1.029 1.00 0.00 C ATOM 182 O ALA A 10 6.292 -0.038 1.027 1.00 0.00 O ATOM 183 CB ALA A 10 3.169 1.219 1.960 1.00 0.00 C ATOM 0 H ALA A 10 2.410 0.720 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 10 4.857 1.972 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.685 1.329 2.914 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.535 2.089 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.553 0.320 1.982 1.00 0.00 H new ATOM 189 N TRP A 11 4.487 -1.278 1.187 1.00 0.00 N ATOM 190 CA TRP A 11 5.303 -2.511 1.369 1.00 0.00 C ATOM 191 C TRP A 11 6.435 -2.532 0.341 1.00 0.00 C ATOM 192 O TRP A 11 7.569 -2.845 0.645 1.00 0.00 O ATOM 193 CB TRP A 11 4.321 -3.675 1.130 1.00 0.00 C ATOM 194 CG TRP A 11 4.533 -4.281 -0.233 1.00 0.00 C ATOM 195 CD1 TRP A 11 3.666 -4.203 -1.263 1.00 0.00 C ATOM 196 CD2 TRP A 11 5.682 -5.028 -0.726 1.00 0.00 C ATOM 197 NE1 TRP A 11 4.196 -4.876 -2.349 1.00 0.00 N ATOM 198 CE2 TRP A 11 5.439 -5.399 -2.068 1.00 0.00 C ATOM 199 CE3 TRP A 11 6.895 -5.420 -0.142 1.00 0.00 C ATOM 200 CZ2 TRP A 11 6.368 -6.137 -2.804 1.00 0.00 C ATOM 201 CZ3 TRP A 11 7.835 -6.161 -0.877 1.00 0.00 C ATOM 202 CH2 TRP A 11 7.571 -6.521 -2.206 1.00 0.00 C ATOM 0 H TRP A 11 3.477 -1.418 1.198 1.00 0.00 H new ATOM 0 HA TRP A 11 5.764 -2.572 2.355 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.459 -4.437 1.897 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.296 -3.316 1.218 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.712 -3.697 -1.243 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.724 -4.973 -3.248 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.108 -5.150 0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.158 -6.409 -3.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.766 -6.455 -0.416 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.296 -7.094 -2.766 1.00 0.00 H new ATOM 213 N ARG A 12 6.105 -2.224 -0.883 1.00 0.00 N ATOM 214 CA ARG A 12 7.119 -2.239 -1.971 1.00 0.00 C ATOM 215 C ARG A 12 8.467 -1.727 -1.455 1.00 0.00 C ATOM 216 O ARG A 12 9.513 -2.231 -1.811 1.00 0.00 O ATOM 217 CB ARG A 12 6.568 -1.298 -3.041 1.00 0.00 C ATOM 218 CG ARG A 12 5.316 -1.913 -3.673 1.00 0.00 C ATOM 219 CD ARG A 12 4.870 -1.049 -4.856 1.00 0.00 C ATOM 220 NE ARG A 12 5.631 -1.570 -6.025 1.00 0.00 N ATOM 221 CZ ARG A 12 6.496 -0.803 -6.633 1.00 0.00 C ATOM 222 NH1 ARG A 12 6.133 0.372 -7.068 1.00 0.00 N ATOM 223 NH2 ARG A 12 7.722 -1.214 -6.807 1.00 0.00 N ATOM 0 H ARG A 12 5.165 -1.960 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 12 7.289 -3.244 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.327 -0.331 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.323 -1.120 -3.806 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.525 -2.929 -4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.517 -1.979 -2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.795 -1.128 -5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.090 0.004 -4.680 1.00 0.00 H new ATOM 0 HE ARG A 12 5.477 -2.524 -6.351 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.174 0.692 -6.933 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.808 0.971 -7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.004 -2.134 -6.468 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.398 -0.616 -7.282 1.00 0.00 H new ATOM 237 N ARG A 13 8.445 -0.727 -0.617 1.00 0.00 N ATOM 238 CA ARG A 13 9.719 -0.176 -0.074 1.00 0.00 C ATOM 239 C ARG A 13 10.479 -1.260 0.696 1.00 0.00 C ATOM 240 O ARG A 13 11.690 -1.337 0.634 1.00 0.00 O ATOM 241 CB ARG A 13 9.290 0.950 0.868 1.00 0.00 C ATOM 242 CG ARG A 13 10.528 1.591 1.497 1.00 0.00 C ATOM 243 CD ARG A 13 10.327 3.109 1.587 1.00 0.00 C ATOM 244 NE ARG A 13 10.598 3.615 0.211 1.00 0.00 N ATOM 245 CZ ARG A 13 11.795 4.018 -0.111 1.00 0.00 C ATOM 246 NH1 ARG A 13 12.292 5.094 0.435 1.00 0.00 N ATOM 247 NH2 ARG A 13 12.498 3.345 -0.981 1.00 0.00 N ATOM 0 H ARG A 13 7.598 -0.267 -0.284 1.00 0.00 H new ATOM 0 HA ARG A 13 10.385 0.180 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.719 1.699 0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.636 0.557 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.700 1.177 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.411 1.365 0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.314 3.355 1.906 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.007 3.555 2.313 1.00 0.00 H new ATOM 0 HE ARG A 13 9.847 3.646 -0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.744 5.621 1.115 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.229 5.408 0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.111 2.504 -1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.435 3.660 -1.233 1.00 0.00 H new