USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.879 (180deg=0.473) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0316) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.057 -0.243 -3.461 1.00 0.00 N ATOM 55 CA ILE A 4 -4.416 0.181 -3.758 1.00 0.00 C ATOM 56 C ILE A 4 -4.915 1.405 -3.021 1.00 0.00 C ATOM 57 O ILE A 4 -5.794 2.099 -3.511 1.00 0.00 O ATOM 58 CB ILE A 4 -5.423 -0.967 -3.609 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.441 -1.579 -2.185 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.108 -2.024 -4.693 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.537 -2.634 -1.990 1.00 0.00 C ATOM 0 HA ILE A 4 -4.348 0.487 -4.802 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.430 -0.575 -3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.471 -2.031 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.581 -0.781 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.811 -2.853 -4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.198 -1.571 -5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.092 -2.395 -4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.493 -3.021 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.513 -2.181 -2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.385 -3.451 -2.695 1.00 0.00 H new ATOM 73 N LEU A 5 -4.411 1.672 -1.804 1.00 0.00 N ATOM 74 CA LEU A 5 -4.649 2.840 -0.972 1.00 0.00 C ATOM 75 C LEU A 5 -4.875 4.181 -1.672 1.00 0.00 C ATOM 76 O LEU A 5 -5.809 4.903 -1.333 1.00 0.00 O ATOM 77 CB LEU A 5 -3.499 2.969 0.057 1.00 0.00 C ATOM 78 CG LEU A 5 -3.179 1.675 0.845 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.017 1.924 1.818 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.389 1.122 1.615 1.00 0.00 C ATOM 0 H LEU A 5 -3.776 1.016 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.614 2.641 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.598 3.291 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.753 3.756 0.767 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.899 0.923 0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.800 1.008 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.133 2.230 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.292 2.711 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.099 0.215 2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.736 1.867 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.192 0.891 0.914 1.00 0.00 H new ATOM 92 N ALA A 6 -4.071 4.534 -2.698 1.00 0.00 N ATOM 93 CA ALA A 6 -4.281 5.730 -3.502 1.00 0.00 C ATOM 94 C ALA A 6 -5.616 5.722 -4.258 1.00 0.00 C ATOM 95 O ALA A 6 -6.386 6.683 -4.263 1.00 0.00 O ATOM 96 CB ALA A 6 -3.130 5.838 -4.523 1.00 0.00 C ATOM 0 H ALA A 6 -3.259 3.987 -2.983 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.304 6.582 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.269 6.729 -5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.180 5.907 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.127 4.955 -5.162 1.00 0.00 H new ATOM 102 N SER A 7 -5.954 4.582 -4.881 1.00 0.00 N ATOM 103 CA SER A 7 -7.234 4.327 -5.512 1.00 0.00 C ATOM 104 C SER A 7 -8.375 4.159 -4.524 1.00 0.00 C ATOM 105 O SER A 7 -9.526 4.469 -4.814 1.00 0.00 O ATOM 106 CB SER A 7 -7.226 3.024 -6.356 1.00 0.00 C ATOM 107 OG SER A 7 -6.127 3.006 -7.265 1.00 0.00 O ATOM 0 H SER A 7 -5.313 3.792 -4.955 1.00 0.00 H new ATOM 0 HA SER A 7 -7.390 5.211 -6.131 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.169 2.159 -5.695 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.161 2.940 -6.910 1.00 0.00 H new ATOM 0 HG SER A 7 -6.144 2.174 -7.783 1.00 0.00 H new ATOM 113 N LEU A 8 -8.114 3.643 -3.312 1.00 0.00 N ATOM 114 CA LEU A 8 -9.096 3.624 -2.245 1.00 0.00 C ATOM 115 C LEU A 8 -9.454 4.997 -1.730 1.00 0.00 C ATOM 116 O LEU A 8 -10.629 5.290 -1.516 1.00 0.00 O ATOM 117 CB LEU A 8 -8.698 2.716 -1.056 1.00 0.00 C ATOM 118 CG LEU A 8 -8.639 1.208 -1.385 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.186 0.426 -0.145 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.988 0.650 -1.869 1.00 0.00 C ATOM 0 H LEU A 8 -7.216 3.232 -3.057 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.980 3.198 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.722 3.032 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.410 2.869 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.924 1.088 -2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.145 -0.638 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.197 0.768 0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.893 0.591 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.885 -0.413 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.740 0.792 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.296 1.176 -2.773 1.00 0.00 H new ATOM 132 N ALA A 9 -8.457 5.893 -1.591 1.00 0.00 N ATOM 133 CA ALA A 9 -8.668 7.298 -1.319 1.00 0.00 C ATOM 134 C ALA A 9 -9.510 7.948 -2.399 1.00 0.00 C ATOM 135 O ALA A 9 -10.471 8.651 -2.113 1.00 0.00 O ATOM 136 CB ALA A 9 -7.311 8.016 -1.190 1.00 0.00 C ATOM 0 H ALA A 9 -7.472 5.640 -1.669 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.211 7.386 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.477 9.074 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.741 7.573 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.753 7.910 -2.120 1.00 0.00 H new ATOM 142 N ALA A 10 -9.224 7.640 -3.674 1.00 0.00 N ATOM 143 CA ALA A 10 -10.033 8.054 -4.795 1.00 0.00 C ATOM 144 C ALA A 10 -11.483 7.565 -4.792 1.00 0.00 C ATOM 145 O ALA A 10 -12.425 8.308 -5.049 1.00 0.00 O ATOM 146 CB ALA A 10 -9.389 7.476 -6.069 1.00 0.00 C ATOM 0 H ALA A 10 -8.409 7.088 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.068 9.142 -4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.976 7.770 -6.939 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.374 7.860 -6.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.361 6.388 -6.001 1.00 0.00 H new ATOM 152 N LYS A 11 -11.698 6.269 -4.522 1.00 0.00 N ATOM 153 CA LYS A 11 -13.011 5.671 -4.582 1.00 0.00 C ATOM 154 C LYS A 11 -13.883 5.936 -3.371 1.00 0.00 C ATOM 155 O LYS A 11 -15.079 6.199 -3.487 1.00 0.00 O ATOM 156 CB LYS A 11 -12.858 4.134 -4.798 1.00 0.00 C ATOM 157 CG LYS A 11 -14.171 3.329 -4.939 1.00 0.00 C ATOM 158 CD LYS A 11 -14.697 2.763 -3.604 1.00 0.00 C ATOM 159 CE LYS A 11 -16.126 2.221 -3.671 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.637 2.026 -2.296 1.00 0.00 N ATOM 0 H LYS A 11 -10.958 5.619 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.526 6.143 -5.419 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.259 3.972 -5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.294 3.725 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.935 3.971 -5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.009 2.505 -5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.033 1.964 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.653 3.547 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.766 2.916 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.145 1.277 -4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.308 1.231 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.843 1.818 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.120 2.891 -1.979 1.00 0.00 H new ATOM 174 N PHE A 12 -13.330 5.824 -2.147 1.00 0.00 N ATOM 175 CA PHE A 12 -14.109 6.030 -0.939 1.00 0.00 C ATOM 176 C PHE A 12 -14.157 7.483 -0.566 1.00 0.00 C ATOM 177 O PHE A 12 -15.059 7.942 0.133 1.00 0.00 O ATOM 178 CB PHE A 12 -13.551 5.214 0.256 1.00 0.00 C ATOM 179 CG PHE A 12 -14.055 3.797 0.215 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.291 3.483 0.808 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.286 2.762 -0.340 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.736 2.156 0.876 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.731 1.433 -0.284 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.953 1.129 0.332 1.00 0.00 C ATOM 0 H PHE A 12 -12.350 5.593 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.118 5.680 -1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.461 5.218 0.228 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.848 5.684 1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.904 4.273 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.343 2.991 -0.814 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.680 1.925 1.347 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.132 0.644 -0.715 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.291 0.105 0.387 1.00 0.00 H new ATOM 194 N GLY A 13 -13.224 8.263 -1.115 1.00 0.00 N ATOM 195 CA GLY A 13 -13.330 9.694 -1.162 1.00 0.00 C ATOM 196 C GLY A 13 -13.627 10.147 -2.555 1.00 0.00 C ATOM 197 O GLY A 13 -12.692 10.574 -3.219 1.00 0.00 O ATOM 0 H GLY A 13 -12.371 7.900 -1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.118 10.029 -0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.400 10.146 -0.816 1.00 0.00 H new ATOM 201 N PRO A 14 -14.857 10.207 -3.064 1.00 0.00 N ATOM 202 CA PRO A 14 -15.162 11.016 -4.239 1.00 0.00 C ATOM 203 C PRO A 14 -14.893 12.476 -3.931 1.00 0.00 C ATOM 204 O PRO A 14 -14.527 13.235 -4.818 1.00 0.00 O ATOM 205 CB PRO A 14 -16.637 10.708 -4.542 1.00 0.00 C ATOM 206 CG PRO A 14 -17.223 10.272 -3.194 1.00 0.00 C ATOM 207 CD PRO A 14 -16.051 9.554 -2.522 1.00 0.00 C ATOM 0 HA PRO A 14 -14.546 10.793 -5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.153 11.584 -4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.733 9.921 -5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.563 11.125 -2.607 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.081 9.611 -3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.097 9.650 -1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.057 8.488 -2.749 1.00 0.00 H new ATOM 215 N LYS A 15 -15.007 12.858 -2.639 1.00 0.00 N ATOM 216 CA LYS A 15 -14.483 14.100 -2.118 1.00 0.00 C ATOM 217 C LYS A 15 -12.966 14.210 -2.287 1.00 0.00 C ATOM 218 O LYS A 15 -12.446 15.229 -2.726 1.00 0.00 O ATOM 219 CB LYS A 15 -14.753 14.282 -0.592 1.00 0.00 C ATOM 220 CG LYS A 15 -16.213 14.151 -0.112 1.00 0.00 C ATOM 221 CD LYS A 15 -16.560 12.744 0.418 1.00 0.00 C ATOM 222 CE LYS A 15 -17.851 12.658 1.254 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.694 13.341 2.563 1.00 0.00 N ATOM 0 H LYS A 15 -15.476 12.290 -1.934 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.002 14.865 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.154 13.548 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.389 15.267 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.396 14.883 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.882 14.396 -0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.650 12.066 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.728 12.387 1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.675 13.111 0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.112 11.612 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.542 13.179 3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.860 12.961 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.570 14.362 2.409 1.00 0.00 H new