USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 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 13 LYS NZ :NH3+ 169:sc=-0.000731 (180deg=-0.0952) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.397 -0.707 -0.037 1.00 0.00 N ATOM 72 CA LEU A 4 -4.365 -0.079 -0.811 1.00 0.00 C ATOM 73 C LEU A 4 -3.332 0.492 0.135 1.00 0.00 C ATOM 74 O LEU A 4 -2.158 0.589 -0.204 1.00 0.00 O ATOM 75 CB LEU A 4 -4.914 1.001 -1.695 1.00 0.00 C ATOM 76 CG LEU A 4 -4.907 0.691 -3.194 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.307 0.340 -3.673 1.00 0.00 C ATOM 78 CD2 LEU A 4 -4.351 1.869 -3.983 1.00 0.00 C ATOM 0 HA LEU A 4 -3.910 -0.825 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.939 1.211 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.339 1.912 -1.527 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.260 -0.170 -3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.282 0.123 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.668 -0.535 -3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.976 1.181 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.354 1.629 -5.046 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.970 2.749 -3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.330 2.074 -3.660 1.00 0.00 H new ATOM 90 N PHE A 5 -3.762 0.803 1.366 1.00 0.00 N ATOM 91 CA PHE A 5 -2.834 1.289 2.370 1.00 0.00 C ATOM 92 C PHE A 5 -1.821 0.202 2.593 1.00 0.00 C ATOM 93 O PHE A 5 -0.673 0.436 2.972 1.00 0.00 O ATOM 94 CB PHE A 5 -3.563 1.594 3.666 1.00 0.00 C ATOM 95 CG PHE A 5 -2.646 1.748 4.846 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.333 0.663 5.647 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.077 2.976 5.134 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.470 0.800 6.717 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.216 3.122 6.206 1.00 0.00 C ATOM 100 CZ PHE A 5 -0.911 2.032 6.997 1.00 0.00 C ATOM 0 H PHE A 5 -4.730 0.725 1.677 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.355 2.210 2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.140 2.510 3.542 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.275 0.794 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.769 -0.302 5.433 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.308 3.830 4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.233 -0.054 7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.783 4.087 6.424 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.237 2.142 7.833 1.00 0.00 H new ATOM 110 N LYS A 6 -2.281 -0.994 2.298 1.00 0.00 N ATOM 111 CA LYS A 6 -1.481 -2.167 2.398 1.00 0.00 C ATOM 112 C LYS A 6 -0.671 -2.303 1.121 1.00 0.00 C ATOM 113 O LYS A 6 0.447 -2.818 1.132 1.00 0.00 O ATOM 114 CB LYS A 6 -2.364 -3.387 2.663 1.00 0.00 C ATOM 115 CG LYS A 6 -3.105 -3.912 1.446 1.00 0.00 C ATOM 116 CD LYS A 6 -3.071 -5.432 1.382 1.00 0.00 C ATOM 117 CE LYS A 6 -2.732 -5.931 -0.015 1.00 0.00 C ATOM 118 NZ LYS A 6 -3.826 -6.762 -0.587 1.00 0.00 N ATOM 0 H LYS A 6 -3.234 -1.168 1.979 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.791 -2.095 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.743 -4.187 3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.093 -3.131 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.140 -3.572 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.659 -3.499 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.335 -5.809 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.039 -5.830 1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.543 -5.080 -0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.813 -6.516 0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.557 -7.083 -1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.990 -7.588 0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.697 -6.197 -0.645 1.00 0.00 H new ATOM 132 N LYS A 7 -1.224 -1.779 0.018 1.00 0.00 N ATOM 133 CA LYS A 7 -0.516 -1.798 -1.247 1.00 0.00 C ATOM 134 C LYS A 7 0.459 -0.651 -1.290 1.00 0.00 C ATOM 135 O LYS A 7 1.399 -0.643 -2.086 1.00 0.00 O ATOM 136 CB LYS A 7 -1.487 -1.730 -2.428 1.00 0.00 C ATOM 137 CG LYS A 7 -1.060 -2.578 -3.616 1.00 0.00 C ATOM 138 CD LYS A 7 -0.209 -1.782 -4.594 1.00 0.00 C ATOM 139 CE LYS A 7 -0.978 -0.607 -5.176 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.571 -0.315 -6.578 1.00 0.00 N ATOM 0 H LYS A 7 -2.147 -1.345 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 7 0.030 -2.738 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.473 -2.055 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.584 -0.693 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.498 -3.443 -3.263 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.943 -2.959 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.685 -1.418 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.126 -2.434 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.046 -0.822 -5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.813 0.276 -4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.119 0.493 -6.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.443 -0.085 -6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.752 -1.149 -7.173 1.00 0.00 H new ATOM 154 N ILE A 8 0.250 0.308 -0.405 1.00 0.00 N ATOM 155 CA ILE A 8 1.131 1.447 -0.331 1.00 0.00 C ATOM 156 C ILE A 8 2.128 1.271 0.799 1.00 0.00 C ATOM 157 O ILE A 8 3.257 1.758 0.739 1.00 0.00 O ATOM 158 CB ILE A 8 0.342 2.767 -0.155 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.282 3.192 -1.487 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.233 3.872 0.397 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.793 3.266 -1.448 1.00 0.00 C ATOM 0 H ILE A 8 -0.518 0.316 0.266 1.00 0.00 H new ATOM 0 HA ILE A 8 1.673 1.509 -1.275 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.456 2.592 0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.115 4.167 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.020 2.487 -2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.651 4.787 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.627 3.571 1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.060 4.050 -0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.168 3.573 -2.425 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.199 2.286 -1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.102 3.992 -0.696 1.00 0.00 H new ATOM 173 N GLY A 9 1.702 0.550 1.814 1.00 0.00 N ATOM 174 CA GLY A 9 2.560 0.281 2.945 1.00 0.00 C ATOM 175 C GLY A 9 3.631 -0.719 2.584 1.00 0.00 C ATOM 176 O GLY A 9 4.761 -0.659 3.073 1.00 0.00 O ATOM 0 H GLY A 9 0.770 0.141 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.022 1.208 3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.965 -0.101 3.775 1.00 0.00 H new ATOM 180 N ALA A 10 3.294 -1.644 1.703 1.00 0.00 N ATOM 181 CA ALA A 10 4.263 -2.628 1.289 1.00 0.00 C ATOM 182 C ALA A 10 5.226 -2.014 0.308 1.00 0.00 C ATOM 183 O ALA A 10 6.422 -2.291 0.355 1.00 0.00 O ATOM 184 CB ALA A 10 3.605 -3.866 0.708 1.00 0.00 C ATOM 0 H ALA A 10 2.374 -1.730 1.271 1.00 0.00 H new ATOM 0 HA ALA A 10 4.814 -2.952 2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.373 -4.580 0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.959 -4.321 1.459 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.011 -3.588 -0.162 1.00 0.00 H new ATOM 190 N VAL A 11 4.733 -1.134 -0.554 1.00 0.00 N ATOM 191 CA VAL A 11 5.627 -0.467 -1.476 1.00 0.00 C ATOM 192 C VAL A 11 6.697 0.227 -0.652 1.00 0.00 C ATOM 193 O VAL A 11 7.852 0.336 -1.057 1.00 0.00 O ATOM 194 CB VAL A 11 4.902 0.552 -2.369 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.899 1.297 -3.245 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.846 -0.143 -3.212 1.00 0.00 C ATOM 0 H VAL A 11 3.749 -0.875 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 11 6.059 -1.208 -2.149 1.00 0.00 H new ATOM 0 HB VAL A 11 4.402 1.283 -1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.368 2.015 -3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.614 1.825 -2.614 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.429 0.586 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.340 0.591 -3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.321 -0.894 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.118 -0.625 -2.559 1.00 0.00 H new ATOM 206 N LEU A 12 6.295 0.627 0.552 1.00 0.00 N ATOM 207 CA LEU A 12 7.195 1.239 1.509 1.00 0.00 C ATOM 208 C LEU A 12 8.406 0.340 1.672 1.00 0.00 C ATOM 209 O LEU A 12 9.535 0.795 1.862 1.00 0.00 O ATOM 210 CB LEU A 12 6.484 1.350 2.853 1.00 0.00 C ATOM 211 CG LEU A 12 7.323 1.934 3.991 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.711 3.373 3.686 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.565 1.850 5.309 1.00 0.00 C ATOM 0 H LEU A 12 5.336 0.533 0.885 1.00 0.00 H new ATOM 0 HA LEU A 12 7.498 2.228 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.595 1.968 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.143 0.358 3.148 1.00 0.00 H new ATOM 0 HG LEU A 12 8.236 1.346 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.307 3.771 4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.294 3.405 2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.810 3.975 3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.176 2.270 6.108 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.635 2.413 5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.340 0.807 5.534 1.00 0.00 H new ATOM 225 N LYS A 13 8.129 -0.954 1.583 1.00 0.00 N ATOM 226 CA LYS A 13 9.139 -1.987 1.704 1.00 0.00 C ATOM 227 C LYS A 13 9.865 -2.168 0.384 1.00 0.00 C ATOM 228 O LYS A 13 11.073 -2.394 0.339 1.00 0.00 O ATOM 229 CB LYS A 13 8.479 -3.305 2.101 1.00 0.00 C ATOM 230 CG LYS A 13 7.951 -3.320 3.527 1.00 0.00 C ATOM 231 CD LYS A 13 7.811 -4.738 4.056 1.00 0.00 C ATOM 232 CE LYS A 13 9.163 -5.347 4.388 1.00 0.00 C ATOM 233 NZ LYS A 13 9.756 -4.749 5.617 1.00 0.00 N ATOM 0 H LYS A 13 7.188 -1.315 1.424 1.00 0.00 H new ATOM 0 HA LYS A 13 9.856 -1.689 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.656 -3.510 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.201 -4.113 1.982 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.625 -2.755 4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.983 -2.820 3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.184 -4.734 4.948 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.305 -5.356 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.053 -6.423 4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.843 -5.200 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.579 -5.311 5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.057 -3.774 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.047 -4.744 6.378 1.00 0.00 H new ATOM 247 N VAL A 14 9.094 -2.068 -0.687 1.00 0.00 N ATOM 248 CA VAL A 14 9.604 -2.219 -2.030 1.00 0.00 C ATOM 249 C VAL A 14 10.368 -0.971 -2.468 1.00 0.00 C ATOM 250 O VAL A 14 10.998 -0.945 -3.526 1.00 0.00 O ATOM 251 CB VAL A 14 8.432 -2.497 -2.993 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.796 -2.178 -4.438 1.00 0.00 C ATOM 253 CG2 VAL A 14 7.969 -3.940 -2.861 1.00 0.00 C ATOM 0 H VAL A 14 8.093 -1.879 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 14 10.298 -3.059 -2.051 1.00 0.00 H new ATOM 0 HB VAL A 14 7.611 -1.836 -2.713 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.943 -2.388 -5.083 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.064 -1.125 -4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.642 -2.793 -4.744 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.141 -4.121 -3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.794 -4.610 -3.103 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.640 -4.124 -1.838 1.00 0.00 H new ATOM 263 N LEU A 15 10.298 0.061 -1.642 1.00 0.00 N ATOM 264 CA LEU A 15 10.960 1.325 -1.917 1.00 0.00 C ATOM 265 C LEU A 15 12.388 1.327 -1.377 1.00 0.00 C ATOM 266 O LEU A 15 12.553 1.237 -0.142 1.00 0.00 O ATOM 267 CB LEU A 15 10.151 2.455 -1.286 1.00 0.00 C ATOM 268 CG LEU A 15 9.742 3.573 -2.246 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.895 3.020 -3.381 1.00 0.00 C ATOM 270 CD2 LEU A 15 8.991 4.666 -1.500 1.00 0.00 C ATOM 271 OXT LEU A 15 13.328 1.416 -2.194 1.00 0.00 O ATOM 0 H LEU A 15 9.781 0.045 -0.763 1.00 0.00 H new ATOM 0 HA LEU A 15 11.017 1.470 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.251 2.032 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.734 2.889 -0.474 1.00 0.00 H new ATOM 0 HG LEU A 15 10.645 4.007 -2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.614 3.830 -4.053 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.467 2.274 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.996 2.559 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.707 5.454 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.095 4.245 -1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.632 5.083 -0.723 1.00 0.00 H new