USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 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+ -121:sc= 0 (180deg=-0.124) 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 6.208 -2.178 1.389 1.00 0.00 N ATOM 42 CA GLY A 3 5.077 -2.670 0.554 1.00 0.00 C ATOM 43 C GLY A 3 4.708 -1.610 -0.483 1.00 0.00 C ATOM 44 O GLY A 3 3.638 -1.037 -0.449 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.356 -3.599 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.216 -2.892 1.184 1.00 0.00 H new ATOM 48 N LYS A 4 5.589 -1.347 -1.404 1.00 0.00 N ATOM 49 CA LYS A 4 5.298 -0.324 -2.449 1.00 0.00 C ATOM 50 C LYS A 4 3.893 -0.534 -3.020 1.00 0.00 C ATOM 51 O LYS A 4 3.280 0.378 -3.539 1.00 0.00 O ATOM 52 CB LYS A 4 6.354 -0.551 -3.531 1.00 0.00 C ATOM 53 CG LYS A 4 7.314 0.639 -3.565 1.00 0.00 C ATOM 54 CD LYS A 4 8.750 0.133 -3.714 1.00 0.00 C ATOM 55 CE LYS A 4 9.664 1.294 -4.110 1.00 0.00 C ATOM 56 NZ LYS A 4 9.826 2.096 -2.866 1.00 0.00 N ATOM 0 H LYS A 4 6.501 -1.796 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 4 5.331 0.691 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.904 -1.470 -3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.874 -0.673 -4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.062 1.299 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.217 1.225 -2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.090 -0.308 -2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.793 -0.651 -4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.625 0.933 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.223 1.889 -4.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.489 3.066 -3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.273 1.663 -2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.830 2.120 -2.597 1.00 0.00 H new ATOM 70 N ILE A 5 3.378 -1.730 -2.929 1.00 0.00 N ATOM 71 CA ILE A 5 2.014 -1.997 -3.467 1.00 0.00 C ATOM 72 C ILE A 5 1.002 -2.087 -2.322 1.00 0.00 C ATOM 73 O ILE A 5 -0.180 -2.265 -2.539 1.00 0.00 O ATOM 74 CB ILE A 5 2.129 -3.339 -4.190 1.00 0.00 C ATOM 75 CG1 ILE A 5 0.876 -3.570 -5.037 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.264 -4.463 -3.161 1.00 0.00 C ATOM 77 CD1 ILE A 5 0.999 -2.800 -6.353 1.00 0.00 C ATOM 0 H ILE A 5 3.843 -2.533 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 5 1.670 -1.205 -4.132 1.00 0.00 H new ATOM 0 HB ILE A 5 3.007 -3.330 -4.835 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.751 -4.634 -5.237 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.009 -3.241 -4.493 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.346 -5.420 -3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.156 -4.298 -2.557 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.386 -4.473 -2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.106 -2.965 -6.956 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.104 -1.735 -6.143 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.875 -3.150 -6.899 1.00 0.00 H new ATOM 89 N TRP A 6 1.456 -1.965 -1.105 1.00 0.00 N ATOM 90 CA TRP A 6 0.517 -2.044 0.051 1.00 0.00 C ATOM 91 C TRP A 6 0.127 -0.638 0.511 1.00 0.00 C ATOM 92 O TRP A 6 -0.976 -0.406 0.963 1.00 0.00 O ATOM 93 CB TRP A 6 1.295 -2.773 1.146 1.00 0.00 C ATOM 94 CG TRP A 6 0.868 -4.205 1.188 1.00 0.00 C ATOM 95 CD1 TRP A 6 1.686 -5.265 0.996 1.00 0.00 C ATOM 96 CD2 TRP A 6 -0.460 -4.751 1.431 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.944 -6.428 1.106 1.00 0.00 N ATOM 98 CE2 TRP A 6 -0.384 -6.163 1.374 1.00 0.00 C ATOM 99 CE3 TRP A 6 -1.712 -4.165 1.693 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -1.510 -6.965 1.570 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -2.847 -4.969 1.890 1.00 0.00 C ATOM 102 CH2 TRP A 6 -2.746 -6.366 1.829 1.00 0.00 C ATOM 0 H TRP A 6 2.435 -1.814 -0.861 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.408 -2.562 -0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.366 -2.707 0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.116 -2.300 2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.745 -5.212 0.790 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.331 -7.366 1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.801 -3.090 1.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.426 -8.041 1.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.803 -4.508 2.090 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.622 -6.979 1.982 1.00 0.00 H new ATOM 113 N LYS A 7 1.023 0.301 0.397 1.00 0.00 N ATOM 114 CA LYS A 7 0.701 1.692 0.826 1.00 0.00 C ATOM 115 C LYS A 7 -0.554 2.187 0.102 1.00 0.00 C ATOM 116 O LYS A 7 -1.357 2.900 0.669 1.00 0.00 O ATOM 117 CB LYS A 7 1.918 2.526 0.424 1.00 0.00 C ATOM 118 CG LYS A 7 2.231 3.537 1.529 1.00 0.00 C ATOM 119 CD LYS A 7 2.208 4.953 0.948 1.00 0.00 C ATOM 120 CE LYS A 7 0.826 5.241 0.356 1.00 0.00 C ATOM 121 NZ LYS A 7 0.825 6.704 0.078 1.00 0.00 N ATOM 0 H LYS A 7 1.964 0.167 0.026 1.00 0.00 H new ATOM 0 HA LYS A 7 0.500 1.759 1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.778 1.877 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.723 3.045 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.500 3.451 2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.209 3.326 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.441 5.680 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.973 5.054 0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.659 4.666 -0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.033 4.971 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.091 6.979 -0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.980 7.226 0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.586 6.930 -0.594 1.00 0.00 H new ATOM 135 N PRO A 8 -0.681 1.783 -1.134 1.00 0.00 N ATOM 136 CA PRO A 8 -1.873 2.211 -1.911 1.00 0.00 C ATOM 137 C PRO A 8 -2.989 1.172 -1.779 1.00 0.00 C ATOM 138 O PRO A 8 -4.155 1.504 -1.698 1.00 0.00 O ATOM 139 CB PRO A 8 -1.371 2.288 -3.349 1.00 0.00 C ATOM 140 CG PRO A 8 -0.208 1.356 -3.401 1.00 0.00 C ATOM 141 CD PRO A 8 0.398 1.326 -2.023 1.00 0.00 C ATOM 0 HA PRO A 8 -2.289 3.158 -1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.147 1.991 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.075 3.304 -3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.527 0.359 -3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.523 1.693 -4.136 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.732 0.323 -1.758 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.268 1.979 -1.958 1.00 0.00 H new ATOM 149 N ILE A 9 -2.640 -0.086 -1.754 1.00 0.00 N ATOM 150 CA ILE A 9 -3.680 -1.146 -1.624 1.00 0.00 C ATOM 151 C ILE A 9 -4.307 -1.096 -0.227 1.00 0.00 C ATOM 152 O ILE A 9 -5.435 -1.499 -0.028 1.00 0.00 O ATOM 153 CB ILE A 9 -2.931 -2.463 -1.833 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.657 -2.659 -3.326 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.782 -3.625 -1.317 1.00 0.00 C ATOM 156 CD1 ILE A 9 -2.110 -4.069 -3.563 1.00 0.00 C ATOM 0 H ILE A 9 -1.680 -0.425 -1.818 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.491 -1.024 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.988 -2.434 -1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.574 -2.512 -3.897 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.941 -1.916 -3.676 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.247 -4.563 -1.467 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.981 -3.486 -0.254 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.726 -3.655 -1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.915 -4.210 -4.626 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.184 -4.199 -3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.842 -4.804 -3.228 1.00 0.00 H new ATOM 168 N LYS A 10 -3.583 -0.603 0.740 1.00 0.00 N ATOM 169 CA LYS A 10 -4.138 -0.526 2.122 1.00 0.00 C ATOM 170 C LYS A 10 -5.182 0.589 2.208 1.00 0.00 C ATOM 171 O LYS A 10 -6.110 0.526 2.990 1.00 0.00 O ATOM 172 CB LYS A 10 -2.938 -0.208 3.015 1.00 0.00 C ATOM 173 CG LYS A 10 -3.304 -0.474 4.477 1.00 0.00 C ATOM 174 CD LYS A 10 -4.356 0.539 4.933 1.00 0.00 C ATOM 175 CE LYS A 10 -4.030 1.011 6.352 1.00 0.00 C ATOM 176 NZ LYS A 10 -4.656 -0.002 7.247 1.00 0.00 N ATOM 0 H LYS A 10 -2.632 -0.250 0.634 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.633 -1.450 2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.084 -0.820 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.642 0.833 2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.688 -1.488 4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.416 -0.399 5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.377 1.389 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.347 0.086 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.953 1.068 6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.433 2.006 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.476 0.253 8.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.682 -0.029 7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.248 -0.938 7.050 1.00 0.00 H new ATOM 190 N LYS A 11 -5.038 1.608 1.408 1.00 0.00 N ATOM 191 CA LYS A 11 -6.023 2.728 1.441 1.00 0.00 C ATOM 192 C LYS A 11 -7.140 2.476 0.425 1.00 0.00 C ATOM 193 O LYS A 11 -8.297 2.741 0.682 1.00 0.00 O ATOM 194 CB LYS A 11 -5.220 3.972 1.061 1.00 0.00 C ATOM 195 CG LYS A 11 -4.902 4.779 2.321 1.00 0.00 C ATOM 196 CD LYS A 11 -4.371 6.158 1.924 1.00 0.00 C ATOM 197 CE LYS A 11 -5.446 7.215 2.186 1.00 0.00 C ATOM 198 NZ LYS A 11 -4.945 8.447 1.515 1.00 0.00 N ATOM 0 H LYS A 11 -4.281 1.715 0.732 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.499 2.834 2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.297 3.683 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.787 4.583 0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.797 4.885 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.163 4.253 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.471 6.390 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.091 6.162 0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.409 6.908 1.779 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.588 7.377 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.629 9.219 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.030 8.719 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.826 8.264 0.498 1.00 0.00 H new ATOM 212 N LEU A 12 -6.801 1.966 -0.727 1.00 0.00 N ATOM 213 CA LEU A 12 -7.844 1.696 -1.758 1.00 0.00 C ATOM 214 C LEU A 12 -8.926 0.776 -1.187 1.00 0.00 C ATOM 215 O LEU A 12 -10.055 0.776 -1.635 1.00 0.00 O ATOM 216 CB LEU A 12 -7.101 1.004 -2.902 1.00 0.00 C ATOM 217 CG LEU A 12 -6.874 1.999 -4.041 1.00 0.00 C ATOM 218 CD1 LEU A 12 -5.375 2.249 -4.210 1.00 0.00 C ATOM 219 CD2 LEU A 12 -7.444 1.424 -5.340 1.00 0.00 C ATOM 0 H LEU A 12 -5.848 1.725 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.343 2.607 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.146 0.617 -2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.677 0.151 -3.260 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.374 2.939 -3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.214 2.958 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.968 2.657 -3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.874 1.310 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.283 2.132 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.943 0.484 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.513 1.245 -5.221 1.00 0.00 H new ATOM 231 N PHE A 13 -8.588 -0.009 -0.201 1.00 0.00 N ATOM 232 CA PHE A 13 -9.596 -0.929 0.399 1.00 0.00 C ATOM 233 C PHE A 13 -10.819 -0.139 0.873 1.00 0.00 C ATOM 234 O PHE A 13 -10.895 0.266 2.016 1.00 0.00 O ATOM 235 CB PHE A 13 -8.883 -1.577 1.586 1.00 0.00 C ATOM 236 CG PHE A 13 -8.214 -2.854 1.137 1.00 0.00 C ATOM 237 CD1 PHE A 13 -7.756 -2.978 -0.180 1.00 0.00 C ATOM 238 CD2 PHE A 13 -8.052 -3.913 2.038 1.00 0.00 C ATOM 239 CE1 PHE A 13 -7.135 -4.162 -0.596 1.00 0.00 C ATOM 240 CE2 PHE A 13 -7.432 -5.097 1.621 1.00 0.00 C ATOM 241 CZ PHE A 13 -6.973 -5.222 0.305 1.00 0.00 C ATOM 0 H PHE A 13 -7.658 -0.053 0.215 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.955 -1.670 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.142 -0.891 1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.598 -1.789 2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.882 -2.161 -0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.405 -3.817 3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.781 -4.258 -1.612 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.308 -5.915 2.316 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.494 -6.135 -0.016 1.00 0.00 H new