USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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+ -175:sc= 0 (180deg=-0.053) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0607 X(o=-0.061,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.841 -1.642 -1.828 1.00 0.00 N ATOM 72 CA LEU A 4 6.467 -1.401 -2.354 1.00 0.00 C ATOM 73 C LEU A 4 5.429 -1.812 -1.306 1.00 0.00 C ATOM 74 O LEU A 4 4.241 -1.815 -1.562 1.00 0.00 O ATOM 75 CB LEU A 4 6.353 -2.289 -3.594 1.00 0.00 C ATOM 76 CG LEU A 4 7.447 -1.920 -4.597 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.482 -2.958 -5.721 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.148 -0.541 -5.189 1.00 0.00 C ATOM 0 HA LEU A 4 6.291 -0.351 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.445 -3.338 -3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.371 -2.167 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 4 8.412 -1.900 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.262 -2.694 -6.435 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.692 -3.942 -5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.517 -2.978 -6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.926 -0.276 -5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.183 -0.564 -5.695 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.122 0.200 -4.390 1.00 0.00 H new ATOM 90 N PHE A 5 5.872 -2.167 -0.129 1.00 0.00 N ATOM 91 CA PHE A 5 4.914 -2.587 0.934 1.00 0.00 C ATOM 92 C PHE A 5 3.996 -1.428 1.312 1.00 0.00 C ATOM 93 O PHE A 5 2.835 -1.612 1.618 1.00 0.00 O ATOM 94 CB PHE A 5 5.792 -2.989 2.120 1.00 0.00 C ATOM 95 CG PHE A 5 5.615 -4.460 2.416 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.357 -4.956 2.778 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.712 -5.327 2.331 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.196 -6.319 3.056 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.549 -6.690 2.609 1.00 0.00 C ATOM 100 CZ PHE A 5 5.292 -7.185 2.970 1.00 0.00 C ATOM 0 H PHE A 5 6.855 -2.184 0.142 1.00 0.00 H new ATOM 0 HA PHE A 5 4.269 -3.403 0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.838 -2.777 1.898 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.527 -2.398 2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.511 -4.288 2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.683 -4.945 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.226 -6.702 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.394 -7.359 2.545 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.167 -8.236 3.183 1.00 0.00 H new ATOM 110 N LYS A 6 4.511 -0.240 1.289 1.00 0.00 N ATOM 111 CA LYS A 6 3.675 0.942 1.644 1.00 0.00 C ATOM 112 C LYS A 6 2.701 1.252 0.507 1.00 0.00 C ATOM 113 O LYS A 6 1.879 2.142 0.603 1.00 0.00 O ATOM 114 CB LYS A 6 4.666 2.094 1.842 1.00 0.00 C ATOM 115 CG LYS A 6 5.142 2.611 0.482 1.00 0.00 C ATOM 116 CD LYS A 6 4.191 3.703 -0.014 1.00 0.00 C ATOM 117 CE LYS A 6 4.867 5.070 0.117 1.00 0.00 C ATOM 118 NZ LYS A 6 4.620 5.495 1.525 1.00 0.00 N ATOM 0 H LYS A 6 5.477 -0.029 1.040 1.00 0.00 H new ATOM 0 HA LYS A 6 3.076 0.772 2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.193 2.900 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.518 1.755 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.154 3.007 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.179 1.793 -0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.919 3.518 -1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.267 3.686 0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.935 5.003 -0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.448 5.786 -0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.981 6.460 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.599 5.476 1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.108 4.846 2.174 1.00 0.00 H new ATOM 132 N LYS A 7 2.787 0.522 -0.568 1.00 0.00 N ATOM 133 CA LYS A 7 1.866 0.772 -1.710 1.00 0.00 C ATOM 134 C LYS A 7 0.851 -0.361 -1.819 1.00 0.00 C ATOM 135 O LYS A 7 -0.162 -0.245 -2.480 1.00 0.00 O ATOM 136 CB LYS A 7 2.767 0.813 -2.945 1.00 0.00 C ATOM 137 CG LYS A 7 1.910 0.678 -4.204 1.00 0.00 C ATOM 138 CD LYS A 7 2.571 1.436 -5.356 1.00 0.00 C ATOM 139 CE LYS A 7 1.685 2.615 -5.766 1.00 0.00 C ATOM 140 NZ LYS A 7 1.657 2.586 -7.256 1.00 0.00 N ATOM 0 H LYS A 7 3.455 -0.237 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 7 1.299 1.696 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.325 1.749 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.499 0.006 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.794 -0.374 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.911 1.073 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.555 1.795 -5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.723 0.769 -6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.682 2.516 -5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.090 3.558 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.067 3.367 -7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.624 2.690 -7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.260 1.680 -7.578 1.00 0.00 H new ATOM 154 N ILE A 8 1.117 -1.456 -1.172 1.00 0.00 N ATOM 155 CA ILE A 8 0.171 -2.607 -1.227 1.00 0.00 C ATOM 156 C ILE A 8 -0.906 -2.464 -0.160 1.00 0.00 C ATOM 157 O ILE A 8 -2.043 -2.848 -0.349 1.00 0.00 O ATOM 158 CB ILE A 8 1.029 -3.842 -0.962 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.011 -4.036 -2.119 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.129 -5.074 -0.846 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.886 -5.258 -1.843 1.00 0.00 C ATOM 0 H ILE A 8 1.951 -1.608 -0.604 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.344 -2.667 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 8 1.582 -3.708 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.467 -4.169 -3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.633 -3.148 -2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.742 -5.956 -0.657 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.572 -4.936 -0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.424 -5.209 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.586 -5.398 -2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.441 -5.107 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.256 -6.143 -1.748 1.00 0.00 H new ATOM 173 N LYS A 9 -0.554 -1.916 0.959 1.00 0.00 N ATOM 174 CA LYS A 9 -1.553 -1.748 2.048 1.00 0.00 C ATOM 175 C LYS A 9 -2.604 -0.719 1.630 1.00 0.00 C ATOM 176 O LYS A 9 -3.724 -0.728 2.098 1.00 0.00 O ATOM 177 CB LYS A 9 -0.738 -1.295 3.277 1.00 0.00 C ATOM 178 CG LYS A 9 -1.077 0.151 3.666 1.00 0.00 C ATOM 179 CD LYS A 9 -0.569 1.104 2.583 1.00 0.00 C ATOM 180 CE LYS A 9 0.468 2.056 3.187 1.00 0.00 C ATOM 181 NZ LYS A 9 0.013 3.424 2.808 1.00 0.00 N ATOM 0 H LYS A 9 0.383 -1.575 1.172 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.102 -2.663 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.943 -1.958 4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.327 -1.376 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.154 0.263 3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.621 0.397 4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.125 0.538 1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.400 1.672 2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.520 1.945 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.465 1.851 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.677 4.128 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.020 3.504 1.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.935 3.595 3.199 1.00 0.00 H new ATOM 195 N PHE A 10 -2.247 0.162 0.745 1.00 0.00 N ATOM 196 CA PHE A 10 -3.221 1.190 0.287 1.00 0.00 C ATOM 197 C PHE A 10 -4.211 0.567 -0.686 1.00 0.00 C ATOM 198 O PHE A 10 -5.377 0.904 -0.710 1.00 0.00 O ATOM 199 CB PHE A 10 -2.393 2.276 -0.402 1.00 0.00 C ATOM 200 CG PHE A 10 -3.230 3.528 -0.536 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.826 4.094 0.598 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.410 4.121 -1.791 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.602 5.252 0.477 1.00 0.00 C ATOM 204 CE2 PHE A 10 -4.186 5.281 -1.911 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.782 5.846 -0.778 1.00 0.00 C ATOM 0 H PHE A 10 -1.323 0.217 0.317 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.798 1.603 1.115 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.493 2.486 0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.068 1.934 -1.385 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.687 3.636 1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.951 3.685 -2.666 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.062 5.688 1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.324 5.740 -2.879 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.381 6.740 -0.872 1.00 0.00 H new ATOM 215 N LEU A 11 -3.757 -0.352 -1.479 1.00 0.00 N ATOM 216 CA LEU A 11 -4.674 -1.013 -2.446 1.00 0.00 C ATOM 217 C LEU A 11 -5.763 -1.772 -1.688 1.00 0.00 C ATOM 218 O LEU A 11 -6.737 -2.222 -2.259 1.00 0.00 O ATOM 219 CB LEU A 11 -3.789 -1.973 -3.240 1.00 0.00 C ATOM 220 CG LEU A 11 -3.162 -1.226 -4.416 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.638 -1.286 -4.309 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.603 -1.881 -5.720 1.00 0.00 C ATOM 0 H LEU A 11 -2.791 -0.677 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.179 -0.302 -3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.010 -2.383 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.379 -2.815 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.485 -0.185 -4.399 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.193 -0.753 -5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.320 -0.822 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.313 -2.326 -4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.158 -1.351 -6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.278 -2.921 -5.733 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.689 -1.840 -5.799 1.00 0.00 H new ATOM 234 N HIS A 12 -5.600 -1.915 -0.403 1.00 0.00 N ATOM 235 CA HIS A 12 -6.606 -2.639 0.410 1.00 0.00 C ATOM 236 C HIS A 12 -7.580 -1.655 1.054 1.00 0.00 C ATOM 237 O HIS A 12 -8.783 -1.793 0.961 1.00 0.00 O ATOM 238 CB HIS A 12 -5.773 -3.351 1.472 1.00 0.00 C ATOM 239 CG HIS A 12 -5.151 -4.585 0.879 1.00 0.00 C ATOM 240 ND1 HIS A 12 -4.597 -5.586 1.662 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.981 -4.990 -0.422 1.00 0.00 C ATOM 242 CE1 HIS A 12 -4.124 -6.534 0.833 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.331 -6.222 -0.448 1.00 0.00 N ATOM 0 H HIS A 12 -4.802 -1.556 0.121 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.212 -3.328 -0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.997 -2.684 1.848 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.401 -3.620 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.302 -4.438 -1.293 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.636 -7.439 1.164 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.070 -6.768 -1.269 1.00 0.00 H new ATOM 251 N SER A 13 -7.060 -0.666 1.710 1.00 0.00 N ATOM 252 CA SER A 13 -7.937 0.341 2.376 1.00 0.00 C ATOM 253 C SER A 13 -8.346 1.436 1.392 1.00 0.00 C ATOM 254 O SER A 13 -9.362 2.084 1.552 1.00 0.00 O ATOM 255 CB SER A 13 -7.091 0.923 3.505 1.00 0.00 C ATOM 256 OG SER A 13 -6.665 -0.129 4.361 1.00 0.00 O ATOM 0 H SER A 13 -6.059 -0.505 1.818 1.00 0.00 H new ATOM 0 HA SER A 13 -8.860 -0.106 2.746 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.227 1.447 3.095 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.670 1.655 4.069 1.00 0.00 H new ATOM 0 HG SER A 13 -6.120 0.240 5.087 1.00 0.00 H new ATOM 262 N ALA A 14 -7.564 1.646 0.379 1.00 0.00 N ATOM 263 CA ALA A 14 -7.899 2.702 -0.622 1.00 0.00 C ATOM 264 C ALA A 14 -8.852 2.144 -1.684 1.00 0.00 C ATOM 265 O ALA A 14 -9.043 2.732 -2.729 1.00 0.00 O ATOM 266 CB ALA A 14 -6.563 3.095 -1.253 1.00 0.00 C ATOM 0 H ALA A 14 -6.702 1.133 0.195 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.399 3.556 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.728 3.870 -2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.893 3.473 -0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.114 2.222 -1.727 1.00 0.00 H new