USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0071 (180deg=-0.292) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.369 6.576 6.767 1.00 0.00 N ATOM 36 CA LYS A 3 -5.972 6.211 6.977 1.00 0.00 C ATOM 37 C LYS A 3 -5.704 4.773 6.560 1.00 0.00 C ATOM 38 O LYS A 3 -4.611 4.254 6.785 1.00 0.00 O ATOM 39 CB LYS A 3 -5.579 6.417 8.441 1.00 0.00 C ATOM 40 CG LYS A 3 -6.622 5.918 9.428 1.00 0.00 C ATOM 41 CD LYS A 3 -6.011 5.634 10.790 1.00 0.00 C ATOM 42 CE LYS A 3 -7.072 5.244 11.807 1.00 0.00 C ATOM 43 NZ LYS A 3 -6.595 4.171 12.723 1.00 0.00 N ATOM 0 HA LYS A 3 -5.363 6.863 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.636 5.904 8.631 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.405 7.479 8.616 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.412 6.662 9.531 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.086 5.011 9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.279 4.832 10.701 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.476 6.516 11.141 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.355 6.120 12.390 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.967 4.905 11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.347 3.934 13.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.349 3.326 12.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.756 4.503 13.239 1.00 0.00 H new ATOM 57 N VAL A 4 -6.676 4.140 5.900 1.00 0.00 N ATOM 58 CA VAL A 4 -6.476 2.782 5.409 1.00 0.00 C ATOM 59 C VAL A 4 -5.248 2.768 4.506 1.00 0.00 C ATOM 60 O VAL A 4 -4.646 1.726 4.248 1.00 0.00 O ATOM 61 CB VAL A 4 -7.701 2.263 4.630 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.000 3.160 3.439 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.483 0.825 4.184 1.00 0.00 C ATOM 0 H VAL A 4 -7.592 4.540 5.698 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.334 2.123 6.265 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.564 2.285 5.295 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.868 2.776 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.208 4.171 3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.139 3.177 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.359 0.477 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.607 0.773 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.327 0.193 5.058 1.00 0.00 H new ATOM 73 N PHE A 5 -4.882 3.969 4.061 1.00 0.00 N ATOM 74 CA PHE A 5 -3.725 4.195 3.216 1.00 0.00 C ATOM 75 C PHE A 5 -2.538 3.362 3.669 1.00 0.00 C ATOM 76 O PHE A 5 -1.708 2.947 2.863 1.00 0.00 O ATOM 77 CB PHE A 5 -3.366 5.679 3.268 1.00 0.00 C ATOM 78 CG PHE A 5 -2.453 6.123 2.162 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.758 5.844 0.840 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.289 6.820 2.445 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.919 6.251 -0.180 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.446 7.230 1.429 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.762 6.945 0.115 1.00 0.00 C ATOM 0 H PHE A 5 -5.394 4.822 4.285 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.969 3.897 2.196 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.283 6.266 3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.892 5.895 4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.662 5.302 0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.038 7.045 3.471 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.168 6.027 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.458 7.772 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.105 7.264 -0.681 1.00 0.00 H new ATOM 93 N LYS A 6 -2.474 3.122 4.965 1.00 0.00 N ATOM 94 CA LYS A 6 -1.398 2.332 5.544 1.00 0.00 C ATOM 95 C LYS A 6 -1.432 0.918 4.989 1.00 0.00 C ATOM 96 O LYS A 6 -0.421 0.406 4.507 1.00 0.00 O ATOM 97 CB LYS A 6 -1.508 2.305 7.070 1.00 0.00 C ATOM 98 CG LYS A 6 -0.167 2.168 7.774 1.00 0.00 C ATOM 99 CD LYS A 6 -0.149 0.976 8.719 1.00 0.00 C ATOM 100 CE LYS A 6 -0.375 1.403 10.160 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.557 2.298 10.294 1.00 0.00 N ATOM 0 H LYS A 6 -3.157 3.464 5.642 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.448 2.794 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.994 3.220 7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.150 1.475 7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.624 2.057 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.046 3.079 8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.921 0.265 8.424 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.808 0.460 8.637 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.516 0.520 10.783 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.513 1.916 10.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.873 2.309 11.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.297 3.262 10.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.327 1.949 9.689 1.00 0.00 H new ATOM 115 N ARG A 7 -2.606 0.296 5.035 1.00 0.00 N ATOM 116 CA ARG A 7 -2.761 -1.050 4.507 1.00 0.00 C ATOM 117 C ARG A 7 -2.504 -1.038 3.009 1.00 0.00 C ATOM 118 O ARG A 7 -1.890 -1.954 2.462 1.00 0.00 O ATOM 119 CB ARG A 7 -4.161 -1.590 4.798 1.00 0.00 C ATOM 120 CG ARG A 7 -4.227 -2.486 6.025 1.00 0.00 C ATOM 121 CD ARG A 7 -3.685 -1.782 7.259 1.00 0.00 C ATOM 122 NE ARG A 7 -4.277 -2.302 8.489 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.488 -1.965 8.929 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.236 -1.110 8.243 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.951 -2.485 10.057 1.00 0.00 N ATOM 0 H ARG A 7 -3.455 0.700 5.429 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.039 -1.705 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.843 -0.751 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.513 -2.149 3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.259 -2.788 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.655 -3.396 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.602 -1.902 7.299 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.885 -0.713 7.184 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.731 -2.962 9.043 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.884 -0.708 7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.163 -0.855 8.584 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.380 -3.143 10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.878 -2.227 10.394 1.00 0.00 H new ATOM 139 N LEU A 8 -2.963 0.024 2.354 1.00 0.00 N ATOM 140 CA LEU A 8 -2.764 0.177 0.924 1.00 0.00 C ATOM 141 C LEU A 8 -1.283 0.357 0.635 1.00 0.00 C ATOM 142 O LEU A 8 -0.746 -0.226 -0.307 1.00 0.00 O ATOM 143 CB LEU A 8 -3.556 1.375 0.394 1.00 0.00 C ATOM 144 CG LEU A 8 -4.965 1.050 -0.105 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.795 2.319 -0.222 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.901 0.327 -1.442 1.00 0.00 C ATOM 0 H LEU A 8 -3.475 0.789 2.794 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.125 -0.719 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.630 2.121 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.994 1.830 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.445 0.392 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.794 2.069 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.867 2.798 0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.319 3.001 -0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.912 0.103 -1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.403 0.961 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.343 -0.602 -1.327 1.00 0.00 H new ATOM 158 N GLU A 9 -0.619 1.156 1.468 1.00 0.00 N ATOM 159 CA GLU A 9 0.806 1.393 1.311 1.00 0.00 C ATOM 160 C GLU A 9 1.576 0.089 1.489 1.00 0.00 C ATOM 161 O GLU A 9 2.660 -0.084 0.931 1.00 0.00 O ATOM 162 CB GLU A 9 1.293 2.434 2.321 1.00 0.00 C ATOM 163 CG GLU A 9 2.582 3.125 1.909 1.00 0.00 C ATOM 164 CD GLU A 9 3.188 3.946 3.030 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.704 3.345 3.995 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.145 5.192 2.943 1.00 0.00 O ATOM 0 H GLU A 9 -1.047 1.646 2.254 1.00 0.00 H new ATOM 0 HA GLU A 9 0.985 1.777 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.516 3.186 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.443 1.950 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.303 2.376 1.582 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.386 3.773 1.055 1.00 0.00 H new ATOM 173 N LYS A 10 1.004 -0.833 2.263 1.00 0.00 N ATOM 174 CA LYS A 10 1.637 -2.123 2.498 1.00 0.00 C ATOM 175 C LYS A 10 1.608 -2.966 1.229 1.00 0.00 C ATOM 176 O LYS A 10 2.594 -3.614 0.878 1.00 0.00 O ATOM 177 CB LYS A 10 0.934 -2.864 3.637 1.00 0.00 C ATOM 178 CG LYS A 10 1.873 -3.711 4.482 1.00 0.00 C ATOM 179 CD LYS A 10 1.814 -5.177 4.083 1.00 0.00 C ATOM 180 CE LYS A 10 0.945 -5.980 5.037 1.00 0.00 C ATOM 181 NZ LYS A 10 1.741 -6.580 6.143 1.00 0.00 N ATOM 0 H LYS A 10 0.108 -0.708 2.734 1.00 0.00 H new ATOM 0 HA LYS A 10 2.675 -1.951 2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.436 -2.138 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.158 -3.504 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.893 -3.344 4.372 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.609 -3.609 5.535 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.420 -5.264 3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.822 -5.592 4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.172 -5.334 5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.436 -6.771 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.111 -7.119 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.462 -7.216 5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.207 -5.824 6.685 1.00 0.00 H new ATOM 195 N SER A 11 0.469 -2.948 0.543 1.00 0.00 N ATOM 196 CA SER A 11 0.309 -3.705 -0.692 1.00 0.00 C ATOM 197 C SER A 11 1.145 -3.094 -1.813 1.00 0.00 C ATOM 198 O SER A 11 1.634 -3.803 -2.693 1.00 0.00 O ATOM 199 CB SER A 11 -1.164 -3.748 -1.103 1.00 0.00 C ATOM 200 OG SER A 11 -1.411 -4.815 -2.003 1.00 0.00 O ATOM 0 H SER A 11 -0.356 -2.417 0.822 1.00 0.00 H new ATOM 0 HA SER A 11 0.657 -4.722 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.789 -3.863 -0.217 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.443 -2.803 -1.569 1.00 0.00 H new ATOM 0 HG SER A 11 -2.359 -4.822 -2.249 1.00 0.00 H new