USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 -6.378 0.398 -1.039 1.00 0.00 N ATOM 42 CA GLY A 3 -5.222 -0.534 -1.164 1.00 0.00 C ATOM 43 C GLY A 3 -4.824 -1.047 0.221 1.00 0.00 C ATOM 44 O GLY A 3 -4.011 -0.454 0.903 1.00 0.00 O ATOM 0 HA2 GLY A 3 -5.485 -1.371 -1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.379 -0.023 -1.630 1.00 0.00 H new ATOM 48 N LYS A 4 -5.387 -2.146 0.641 1.00 0.00 N ATOM 49 CA LYS A 4 -5.038 -2.697 1.982 1.00 0.00 C ATOM 50 C LYS A 4 -3.675 -3.391 1.927 1.00 0.00 C ATOM 51 O LYS A 4 -3.127 -3.787 2.937 1.00 0.00 O ATOM 52 CB LYS A 4 -6.143 -3.706 2.297 1.00 0.00 C ATOM 53 CG LYS A 4 -6.689 -3.444 3.702 1.00 0.00 C ATOM 54 CD LYS A 4 -7.427 -2.103 3.721 1.00 0.00 C ATOM 55 CE LYS A 4 -7.201 -1.415 5.069 1.00 0.00 C ATOM 56 NZ LYS A 4 -7.778 -0.052 4.906 1.00 0.00 N ATOM 0 H LYS A 4 -6.073 -2.687 0.115 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.969 -1.920 2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.945 -3.624 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.752 -4.721 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.364 -4.247 3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.873 -3.432 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.069 -1.467 2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.493 -2.260 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.692 -1.958 5.877 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.140 -1.368 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.661 0.482 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.286 0.443 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.790 -0.128 4.679 1.00 0.00 H new ATOM 70 N ILE A 5 -3.122 -3.539 0.754 1.00 0.00 N ATOM 71 CA ILE A 5 -1.794 -4.205 0.633 1.00 0.00 C ATOM 72 C ILE A 5 -0.961 -3.521 -0.453 1.00 0.00 C ATOM 73 O ILE A 5 0.046 -4.037 -0.896 1.00 0.00 O ATOM 74 CB ILE A 5 -2.107 -5.649 0.241 1.00 0.00 C ATOM 75 CG1 ILE A 5 -0.847 -6.503 0.400 1.00 0.00 C ATOM 76 CG2 ILE A 5 -2.572 -5.695 -1.216 1.00 0.00 C ATOM 77 CD1 ILE A 5 -0.535 -6.682 1.887 1.00 0.00 C ATOM 0 H ILE A 5 -3.533 -3.227 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.218 -4.152 1.557 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.896 -6.037 0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.992 -7.475 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.006 -6.027 -0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.795 -6.725 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.469 -5.086 -1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.784 -5.307 -1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.362 -7.290 2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.372 -5.706 2.345 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.373 -7.177 2.378 1.00 0.00 H new ATOM 89 N TRP A 6 -1.373 -2.360 -0.885 1.00 0.00 N ATOM 90 CA TRP A 6 -0.606 -1.640 -1.940 1.00 0.00 C ATOM 91 C TRP A 6 -0.195 -0.255 -1.437 1.00 0.00 C ATOM 92 O TRP A 6 0.793 0.306 -1.868 1.00 0.00 O ATOM 93 CB TRP A 6 -1.573 -1.519 -3.118 1.00 0.00 C ATOM 94 CG TRP A 6 -1.385 -2.680 -4.040 1.00 0.00 C ATOM 95 CD1 TRP A 6 -2.355 -3.552 -4.399 1.00 0.00 C ATOM 96 CD2 TRP A 6 -0.173 -3.112 -4.725 1.00 0.00 C ATOM 97 NE1 TRP A 6 -1.816 -4.491 -5.260 1.00 0.00 N ATOM 98 CE2 TRP A 6 -0.474 -4.262 -5.492 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.146 -2.621 -4.755 1.00 0.00 C ATOM 100 CZ2 TRP A 6 0.498 -4.903 -6.261 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.126 -3.264 -5.528 1.00 0.00 C ATOM 102 CH2 TRP A 6 1.803 -4.403 -6.280 1.00 0.00 C ATOM 0 H TRP A 6 -2.209 -1.879 -0.552 1.00 0.00 H new ATOM 0 HA TRP A 6 0.310 -2.162 -2.218 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.601 -1.491 -2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.397 -0.585 -3.652 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.382 -3.520 -4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.345 -5.259 -5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.406 -1.744 -4.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.244 -5.780 -6.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.135 -2.879 -5.544 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.561 -4.893 -6.873 1.00 0.00 H new ATOM 113 N LYS A 7 -0.947 0.300 -0.527 1.00 0.00 N ATOM 114 CA LYS A 7 -0.602 1.649 0.007 1.00 0.00 C ATOM 115 C LYS A 7 0.733 1.597 0.756 1.00 0.00 C ATOM 116 O LYS A 7 1.560 2.474 0.612 1.00 0.00 O ATOM 117 CB LYS A 7 -1.741 1.998 0.966 1.00 0.00 C ATOM 118 CG LYS A 7 -2.693 2.988 0.293 1.00 0.00 C ATOM 119 CD LYS A 7 -3.476 3.751 1.362 1.00 0.00 C ATOM 120 CE LYS A 7 -4.009 5.059 0.771 1.00 0.00 C ATOM 121 NZ LYS A 7 -5.031 5.532 1.746 1.00 0.00 N ATOM 0 H LYS A 7 -1.786 -0.122 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.493 2.391 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.281 1.095 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.339 2.430 1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.130 3.685 -0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.380 2.457 -0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.303 3.141 1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.834 3.961 2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.211 5.791 0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.447 4.898 -0.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.443 6.426 1.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.781 4.817 1.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.583 5.683 2.672 1.00 0.00 H new ATOM 135 N PRO A 8 0.895 0.562 1.535 1.00 0.00 N ATOM 136 CA PRO A 8 2.162 0.428 2.301 1.00 0.00 C ATOM 137 C PRO A 8 3.245 -0.219 1.434 1.00 0.00 C ATOM 138 O PRO A 8 4.404 0.139 1.502 1.00 0.00 O ATOM 139 CB PRO A 8 1.793 -0.477 3.472 1.00 0.00 C ATOM 140 CG PRO A 8 0.619 -1.263 2.995 1.00 0.00 C ATOM 141 CD PRO A 8 -0.113 -0.403 2.000 1.00 0.00 C ATOM 0 HA PRO A 8 2.563 1.388 2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.622 -1.131 3.743 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.544 0.106 4.359 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.942 -2.196 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.032 -1.528 3.828 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.504 -0.997 1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.963 0.101 2.461 1.00 0.00 H new ATOM 149 N ILE A 9 2.877 -1.169 0.618 1.00 0.00 N ATOM 150 CA ILE A 9 3.888 -1.834 -0.253 1.00 0.00 C ATOM 151 C ILE A 9 4.711 -0.777 -0.998 1.00 0.00 C ATOM 152 O ILE A 9 5.923 -0.847 -1.054 1.00 0.00 O ATOM 153 CB ILE A 9 3.070 -2.688 -1.229 1.00 0.00 C ATOM 154 CG1 ILE A 9 2.723 -4.024 -0.565 1.00 0.00 C ATOM 155 CG2 ILE A 9 3.881 -2.956 -2.500 1.00 0.00 C ATOM 156 CD1 ILE A 9 2.048 -3.768 0.784 1.00 0.00 C ATOM 0 H ILE A 9 1.922 -1.513 0.517 1.00 0.00 H new ATOM 0 HA ILE A 9 4.596 -2.441 0.312 1.00 0.00 H new ATOM 0 HB ILE A 9 2.157 -2.153 -1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.061 -4.601 -1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.627 -4.617 -0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.291 -3.563 -3.187 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.133 -2.009 -2.978 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.797 -3.487 -2.242 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.802 -4.720 1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.725 -3.209 1.429 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.135 -3.193 0.631 1.00 0.00 H new ATOM 168 N LYS A 10 4.063 0.203 -1.566 1.00 0.00 N ATOM 169 CA LYS A 10 4.812 1.262 -2.301 1.00 0.00 C ATOM 170 C LYS A 10 5.669 2.071 -1.324 1.00 0.00 C ATOM 171 O LYS A 10 6.592 2.758 -1.714 1.00 0.00 O ATOM 172 CB LYS A 10 3.736 2.147 -2.931 1.00 0.00 C ATOM 173 CG LYS A 10 4.392 3.374 -3.568 1.00 0.00 C ATOM 174 CD LYS A 10 4.608 4.449 -2.501 1.00 0.00 C ATOM 175 CE LYS A 10 3.991 5.768 -2.972 1.00 0.00 C ATOM 176 NZ LYS A 10 5.075 6.447 -3.735 1.00 0.00 N ATOM 0 H LYS A 10 3.049 0.316 -1.553 1.00 0.00 H new ATOM 0 HA LYS A 10 5.486 0.848 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.183 1.585 -3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.017 2.458 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.345 3.097 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.762 3.762 -4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.154 4.139 -1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.674 4.581 -2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.116 5.594 -3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.663 6.374 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.729 7.361 -4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.892 6.606 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.362 5.849 -4.536 1.00 0.00 H new ATOM 190 N LYS A 11 5.370 1.994 -0.056 1.00 0.00 N ATOM 191 CA LYS A 11 6.167 2.756 0.947 1.00 0.00 C ATOM 192 C LYS A 11 7.441 1.986 1.302 1.00 0.00 C ATOM 193 O LYS A 11 8.542 2.442 1.064 1.00 0.00 O ATOM 194 CB LYS A 11 5.256 2.879 2.168 1.00 0.00 C ATOM 195 CG LYS A 11 5.720 4.050 3.036 1.00 0.00 C ATOM 196 CD LYS A 11 4.672 4.335 4.114 1.00 0.00 C ATOM 197 CE LYS A 11 4.990 5.669 4.794 1.00 0.00 C ATOM 198 NZ LYS A 11 5.355 5.310 6.193 1.00 0.00 N ATOM 0 H LYS A 11 4.608 1.436 0.329 1.00 0.00 H new ATOM 0 HA LYS A 11 6.479 3.731 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.225 3.034 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.277 1.954 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.679 3.815 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.872 4.936 2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.677 4.369 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.665 3.532 4.851 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.810 6.183 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.131 6.339 4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.587 6.174 6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.553 4.828 6.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.180 4.677 6.185 1.00 0.00 H new ATOM 212 N LEU A 12 7.301 0.818 1.869 1.00 0.00 N ATOM 213 CA LEU A 12 8.506 0.020 2.236 1.00 0.00 C ATOM 214 C LEU A 12 9.417 -0.145 1.017 1.00 0.00 C ATOM 215 O LEU A 12 10.599 -0.396 1.143 1.00 0.00 O ATOM 216 CB LEU A 12 7.960 -1.336 2.685 1.00 0.00 C ATOM 217 CG LEU A 12 7.388 -1.215 4.098 1.00 0.00 C ATOM 218 CD1 LEU A 12 6.817 -2.565 4.536 1.00 0.00 C ATOM 219 CD2 LEU A 12 8.499 -0.795 5.064 1.00 0.00 C ATOM 0 H LEU A 12 6.406 0.383 2.094 1.00 0.00 H new ATOM 0 HA LEU A 12 9.099 0.498 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.186 -1.674 1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.753 -2.084 2.665 1.00 0.00 H new ATOM 0 HG LEU A 12 6.596 -0.466 4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.409 -2.478 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.026 -2.866 3.849 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.608 -3.315 4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.092 -0.709 6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.291 -1.544 5.056 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.907 0.167 4.754 1.00 0.00 H new ATOM 231 N PHE A 13 8.875 -0.006 -0.161 1.00 0.00 N ATOM 232 CA PHE A 13 9.708 -0.154 -1.389 1.00 0.00 C ATOM 233 C PHE A 13 9.379 0.959 -2.388 1.00 0.00 C ATOM 234 O PHE A 13 9.019 0.696 -3.518 1.00 0.00 O ATOM 235 CB PHE A 13 9.328 -1.519 -1.962 1.00 0.00 C ATOM 236 CG PHE A 13 10.533 -2.140 -2.627 1.00 0.00 C ATOM 237 CD1 PHE A 13 10.842 -1.821 -3.955 1.00 0.00 C ATOM 238 CD2 PHE A 13 11.342 -3.033 -1.915 1.00 0.00 C ATOM 239 CE1 PHE A 13 11.960 -2.396 -4.571 1.00 0.00 C ATOM 240 CE2 PHE A 13 12.460 -3.609 -2.531 1.00 0.00 C ATOM 241 CZ PHE A 13 12.769 -3.290 -3.859 1.00 0.00 C ATOM 0 H PHE A 13 7.891 0.204 -0.327 1.00 0.00 H new ATOM 0 HA PHE A 13 10.775 -0.084 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.962 -2.170 -1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.518 -1.410 -2.683 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.218 -1.131 -4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.104 -3.278 -0.890 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.198 -2.150 -5.595 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.084 -4.299 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.631 -3.734 -4.334 1.00 0.00 H new