USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 Set 1.1: A 6 LYS NZ :NH3+ -138:sc= -0.23 (180deg=-2.41!) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 143:sc= -0.905 (180deg=-3.1!) USER MOD Single : A 7 LYS NZ :NH3+ -123:sc= -0.0361 (180deg=-0.504) USER MOD Single : A 12 HIS : no HD1:sc=-0.00106 X(o=-0.0011,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.684 -1.980 -2.269 1.00 0.00 N ATOM 72 CA LEU A 4 6.345 -1.506 -2.719 1.00 0.00 C ATOM 73 C LEU A 4 5.277 -1.927 -1.706 1.00 0.00 C ATOM 74 O LEU A 4 4.101 -1.673 -1.886 1.00 0.00 O ATOM 75 CB LEU A 4 6.108 -2.191 -4.065 1.00 0.00 C ATOM 76 CG LEU A 4 7.327 -1.997 -4.969 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.045 -2.609 -6.341 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.614 -0.502 -5.128 1.00 0.00 C ATOM 0 HA LEU A 4 6.297 -0.421 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.922 -3.254 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.220 -1.776 -4.543 1.00 0.00 H new ATOM 0 HG LEU A 4 8.192 -2.487 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.913 -2.471 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.841 -3.674 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.180 -2.119 -6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.483 -0.365 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.750 -0.011 -5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.815 -0.064 -4.150 1.00 0.00 H new ATOM 90 N PHE A 5 5.675 -2.571 -0.642 1.00 0.00 N ATOM 91 CA PHE A 5 4.681 -3.007 0.378 1.00 0.00 C ATOM 92 C PHE A 5 3.937 -1.799 0.936 1.00 0.00 C ATOM 93 O PHE A 5 2.771 -1.870 1.273 1.00 0.00 O ATOM 94 CB PHE A 5 5.499 -3.690 1.473 1.00 0.00 C ATOM 95 CG PHE A 5 4.822 -4.981 1.864 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.426 -5.068 1.840 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.588 -6.090 2.246 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.793 -6.263 2.197 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.953 -7.286 2.605 1.00 0.00 C ATOM 100 CZ PHE A 5 3.557 -7.372 2.580 1.00 0.00 C ATOM 0 H PHE A 5 6.644 -2.813 -0.436 1.00 0.00 H new ATOM 0 HA PHE A 5 3.930 -3.677 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.510 -3.888 1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.588 -3.035 2.340 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.837 -4.212 1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.666 -6.023 2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.715 -6.330 2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.541 -8.142 2.901 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.068 -8.295 2.856 1.00 0.00 H new ATOM 110 N LYS A 6 4.602 -0.690 1.027 1.00 0.00 N ATOM 111 CA LYS A 6 3.939 0.533 1.553 1.00 0.00 C ATOM 112 C LYS A 6 2.848 0.978 0.592 1.00 0.00 C ATOM 113 O LYS A 6 2.010 1.796 0.914 1.00 0.00 O ATOM 114 CB LYS A 6 5.043 1.584 1.639 1.00 0.00 C ATOM 115 CG LYS A 6 5.123 2.094 3.073 1.00 0.00 C ATOM 116 CD LYS A 6 5.380 3.601 3.074 1.00 0.00 C ATOM 117 CE LYS A 6 4.883 4.201 4.392 1.00 0.00 C ATOM 118 NZ LYS A 6 3.399 4.067 4.341 1.00 0.00 N ATOM 0 H LYS A 6 5.579 -0.574 0.760 1.00 0.00 H new ATOM 0 HA LYS A 6 3.468 0.367 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.998 1.154 1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.834 2.408 0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.194 1.874 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.922 1.579 3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.445 3.800 2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.868 4.069 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.298 3.670 5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.182 5.245 4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.959 4.938 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.098 3.907 3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.103 3.262 4.929 1.00 0.00 H new ATOM 132 N LYS A 7 2.849 0.438 -0.589 1.00 0.00 N ATOM 133 CA LYS A 7 1.809 0.817 -1.577 1.00 0.00 C ATOM 134 C LYS A 7 0.686 -0.222 -1.571 1.00 0.00 C ATOM 135 O LYS A 7 -0.326 -0.066 -2.224 1.00 0.00 O ATOM 136 CB LYS A 7 2.529 0.832 -2.926 1.00 0.00 C ATOM 137 CG LYS A 7 1.742 1.686 -3.922 1.00 0.00 C ATOM 138 CD LYS A 7 2.641 2.045 -5.108 1.00 0.00 C ATOM 139 CE LYS A 7 1.928 3.062 -6.001 1.00 0.00 C ATOM 140 NZ LYS A 7 2.032 4.354 -5.269 1.00 0.00 N ATOM 0 H LYS A 7 3.527 -0.251 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 7 1.352 1.782 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.536 1.231 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.632 -0.185 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.864 1.142 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.384 2.593 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.584 2.458 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.881 1.149 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.399 3.125 -6.982 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.887 2.783 -6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.080 4.739 -5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.503 4.198 -4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.587 5.029 -5.833 1.00 0.00 H new ATOM 154 N ILE A 8 0.863 -1.284 -0.834 1.00 0.00 N ATOM 155 CA ILE A 8 -0.185 -2.343 -0.774 1.00 0.00 C ATOM 156 C ILE A 8 -1.233 -2.000 0.282 1.00 0.00 C ATOM 157 O ILE A 8 -2.409 -1.889 -0.003 1.00 0.00 O ATOM 158 CB ILE A 8 0.569 -3.621 -0.401 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.296 -4.157 -1.639 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.417 -4.674 0.114 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.289 -4.811 -2.590 1.00 0.00 C ATOM 0 H ILE A 8 1.692 -1.465 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.721 -2.448 -1.717 1.00 0.00 H new ATOM 0 HB ILE A 8 1.294 -3.400 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.815 -3.344 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.053 -4.882 -1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.125 -5.582 0.378 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.932 -4.290 0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.147 -4.900 -0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.811 -5.190 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.210 -5.635 -2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.452 -4.073 -2.899 1.00 0.00 H new ATOM 173 N LYS A 9 -0.812 -1.837 1.497 1.00 0.00 N ATOM 174 CA LYS A 9 -1.777 -1.506 2.585 1.00 0.00 C ATOM 175 C LYS A 9 -2.599 -0.275 2.197 1.00 0.00 C ATOM 176 O LYS A 9 -3.682 -0.049 2.700 1.00 0.00 O ATOM 177 CB LYS A 9 -0.911 -1.263 3.838 1.00 0.00 C ATOM 178 CG LYS A 9 -0.721 0.238 4.106 1.00 0.00 C ATOM 179 CD LYS A 9 0.195 0.840 3.041 1.00 0.00 C ATOM 180 CE LYS A 9 1.211 1.770 3.710 1.00 0.00 C ATOM 181 NZ LYS A 9 1.827 0.954 4.793 1.00 0.00 N ATOM 0 H LYS A 9 0.161 -1.918 1.791 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.499 -2.302 2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.380 -1.732 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.062 -1.737 3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.686 0.744 4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.291 0.389 5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.712 0.047 2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.394 1.393 2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.962 2.112 2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.726 2.659 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.838 1.187 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.353 1.160 5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.721 -0.056 4.570 1.00 0.00 H new ATOM 195 N PHE A 10 -2.093 0.510 1.296 1.00 0.00 N ATOM 196 CA PHE A 10 -2.839 1.723 0.855 1.00 0.00 C ATOM 197 C PHE A 10 -3.754 1.358 -0.308 1.00 0.00 C ATOM 198 O PHE A 10 -4.732 2.024 -0.587 1.00 0.00 O ATOM 199 CB PHE A 10 -1.763 2.718 0.412 1.00 0.00 C ATOM 200 CG PHE A 10 -2.391 3.801 -0.436 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.079 4.856 0.172 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.285 3.746 -1.831 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.662 5.858 -0.616 1.00 0.00 C ATOM 204 CE2 PHE A 10 -2.866 4.746 -2.619 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.554 5.802 -2.011 1.00 0.00 C ATOM 0 H PHE A 10 -1.191 0.367 0.841 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.466 2.142 1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.280 3.159 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.988 2.202 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.161 4.899 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.754 2.931 -2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.194 6.673 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.783 4.703 -3.695 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.002 6.575 -2.618 1.00 0.00 H new ATOM 215 N LEU A 11 -3.442 0.290 -0.976 1.00 0.00 N ATOM 216 CA LEU A 11 -4.285 -0.153 -2.120 1.00 0.00 C ATOM 217 C LEU A 11 -5.369 -1.107 -1.620 1.00 0.00 C ATOM 218 O LEU A 11 -6.298 -1.440 -2.328 1.00 0.00 O ATOM 219 CB LEU A 11 -3.323 -0.874 -3.064 1.00 0.00 C ATOM 220 CG LEU A 11 -2.767 0.118 -4.089 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.788 -0.603 -5.018 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.919 0.698 -4.914 1.00 0.00 C ATOM 0 H LEU A 11 -2.634 -0.301 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.790 0.676 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.507 -1.321 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.839 -1.687 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.249 0.924 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.392 0.103 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.968 -1.017 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.306 -1.409 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.524 1.404 -5.644 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.437 -0.109 -5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.617 1.212 -4.253 1.00 0.00 H new ATOM 234 N HIS A 12 -5.252 -1.544 -0.399 1.00 0.00 N ATOM 235 CA HIS A 12 -6.262 -2.470 0.170 1.00 0.00 C ATOM 236 C HIS A 12 -7.361 -1.674 0.866 1.00 0.00 C ATOM 237 O HIS A 12 -8.524 -2.021 0.828 1.00 0.00 O ATOM 238 CB HIS A 12 -5.480 -3.304 1.179 1.00 0.00 C ATOM 239 CG HIS A 12 -4.857 -4.485 0.485 1.00 0.00 C ATOM 240 ND1 HIS A 12 -4.711 -5.717 1.103 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.331 -4.634 -0.775 1.00 0.00 C ATOM 242 CE1 HIS A 12 -4.121 -6.545 0.223 1.00 0.00 C ATOM 243 NE2 HIS A 12 -3.868 -5.936 -0.938 1.00 0.00 N ATOM 0 H HIS A 12 -4.491 -1.295 0.234 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.749 -3.086 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.706 -2.695 1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.142 -3.645 1.975 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.284 -3.858 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.881 -7.577 0.430 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.430 -6.339 -1.766 1.00 0.00 H new ATOM 251 N SER A 13 -6.986 -0.605 1.497 1.00 0.00 N ATOM 252 CA SER A 13 -7.988 0.241 2.207 1.00 0.00 C ATOM 253 C SER A 13 -8.739 1.116 1.210 1.00 0.00 C ATOM 254 O SER A 13 -9.946 1.243 1.257 1.00 0.00 O ATOM 255 CB SER A 13 -7.172 1.103 3.170 1.00 0.00 C ATOM 256 OG SER A 13 -7.618 0.873 4.500 1.00 0.00 O ATOM 0 H SER A 13 -6.023 -0.274 1.555 1.00 0.00 H new ATOM 0 HA SER A 13 -8.734 -0.356 2.731 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.112 0.862 3.083 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.282 2.157 2.915 1.00 0.00 H new ATOM 0 HG SER A 13 -7.095 1.423 5.120 1.00 0.00 H new ATOM 262 N ALA A 14 -8.026 1.713 0.311 1.00 0.00 N ATOM 263 CA ALA A 14 -8.676 2.589 -0.709 1.00 0.00 C ATOM 264 C ALA A 14 -9.157 1.756 -1.901 1.00 0.00 C ATOM 265 O ALA A 14 -9.292 2.256 -3.001 1.00 0.00 O ATOM 266 CB ALA A 14 -7.585 3.567 -1.144 1.00 0.00 C ATOM 0 H ALA A 14 -7.012 1.637 0.231 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.551 3.103 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.985 4.247 -1.896 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.244 4.139 -0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.747 3.013 -1.566 1.00 0.00 H new