USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 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+ 134:sc= 1.73 (180deg=-0.382) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.182 -0.378 -3.190 1.00 0.00 N ATOM 55 CA ILE A 4 -4.546 0.045 -3.476 1.00 0.00 C ATOM 56 C ILE A 4 -5.029 1.324 -2.814 1.00 0.00 C ATOM 57 O ILE A 4 -5.925 1.983 -3.324 1.00 0.00 O ATOM 58 CB ILE A 4 -5.559 -1.081 -3.235 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.554 -1.595 -1.773 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.276 -2.212 -4.250 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.659 -2.621 -1.487 1.00 0.00 C ATOM 0 HA ILE A 4 -4.490 0.290 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.565 -0.690 -3.389 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.585 -2.045 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.670 -0.748 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.986 -3.025 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.380 -1.826 -5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.262 -2.584 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.599 -2.940 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.633 -2.168 -1.672 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.531 -3.485 -2.139 1.00 0.00 H new ATOM 73 N LEU A 5 -4.482 1.690 -1.643 1.00 0.00 N ATOM 74 CA LEU A 5 -4.740 2.900 -0.880 1.00 0.00 C ATOM 75 C LEU A 5 -4.922 4.199 -1.669 1.00 0.00 C ATOM 76 O LEU A 5 -5.853 4.957 -1.408 1.00 0.00 O ATOM 77 CB LEU A 5 -3.629 3.068 0.187 1.00 0.00 C ATOM 78 CG LEU A 5 -3.340 1.802 1.034 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.214 2.081 2.041 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.576 1.272 1.778 1.00 0.00 C ATOM 0 H LEU A 5 -3.797 1.094 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.722 2.742 -0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.709 3.371 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.910 3.880 0.858 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.035 1.027 0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.021 1.184 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.308 2.365 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.512 2.893 2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.304 0.386 2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.951 2.040 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.352 1.014 1.057 1.00 0.00 H new ATOM 92 N ALA A 6 -4.081 4.472 -2.690 1.00 0.00 N ATOM 93 CA ALA A 6 -4.251 5.614 -3.579 1.00 0.00 C ATOM 94 C ALA A 6 -5.561 5.570 -4.382 1.00 0.00 C ATOM 95 O ALA A 6 -6.298 6.548 -4.506 1.00 0.00 O ATOM 96 CB ALA A 6 -3.054 5.658 -4.549 1.00 0.00 C ATOM 0 H ALA A 6 -3.267 3.898 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.298 6.510 -2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.163 6.507 -5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.129 5.762 -3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.022 4.736 -5.129 1.00 0.00 H new ATOM 102 N SER A 7 -5.914 4.391 -4.916 1.00 0.00 N ATOM 103 CA SER A 7 -7.189 4.124 -5.560 1.00 0.00 C ATOM 104 C SER A 7 -8.366 4.102 -4.604 1.00 0.00 C ATOM 105 O SER A 7 -9.481 4.478 -4.948 1.00 0.00 O ATOM 106 CB SER A 7 -7.213 2.740 -6.263 1.00 0.00 C ATOM 107 OG SER A 7 -6.082 2.572 -7.113 1.00 0.00 O ATOM 0 H SER A 7 -5.296 3.580 -4.906 1.00 0.00 H new ATOM 0 HA SER A 7 -7.287 4.947 -6.268 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.228 1.949 -5.513 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.128 2.642 -6.848 1.00 0.00 H new ATOM 0 HG SER A 7 -6.122 1.691 -7.541 1.00 0.00 H new ATOM 113 N LEU A 8 -8.170 3.637 -3.358 1.00 0.00 N ATOM 114 CA LEU A 8 -9.173 3.712 -2.313 1.00 0.00 C ATOM 115 C LEU A 8 -9.506 5.126 -1.906 1.00 0.00 C ATOM 116 O LEU A 8 -10.673 5.448 -1.680 1.00 0.00 O ATOM 117 CB LEU A 8 -8.813 2.882 -1.058 1.00 0.00 C ATOM 118 CG LEU A 8 -8.813 1.351 -1.272 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.356 0.654 0.017 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.190 0.802 -1.684 1.00 0.00 C ATOM 0 H LEU A 8 -7.300 3.197 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.060 3.272 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.826 3.186 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.520 3.124 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.124 1.144 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.356 -0.426 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.349 0.985 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.038 0.907 0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.126 -0.278 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.919 1.027 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.502 1.267 -2.619 1.00 0.00 H new ATOM 132 N ALA A 9 -8.493 6.018 -1.882 1.00 0.00 N ATOM 133 CA ALA A 9 -8.682 7.446 -1.753 1.00 0.00 C ATOM 134 C ALA A 9 -9.568 7.986 -2.862 1.00 0.00 C ATOM 135 O ALA A 9 -10.492 8.742 -2.603 1.00 0.00 O ATOM 136 CB ALA A 9 -7.325 8.175 -1.726 1.00 0.00 C ATOM 0 H ALA A 9 -7.513 5.744 -1.954 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.188 7.633 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.490 9.248 -1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.738 7.820 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.785 7.974 -2.651 1.00 0.00 H new ATOM 142 N ALA A 10 -9.381 7.540 -4.119 1.00 0.00 N ATOM 143 CA ALA A 10 -10.338 7.823 -5.168 1.00 0.00 C ATOM 144 C ALA A 10 -11.751 7.290 -4.973 1.00 0.00 C ATOM 145 O ALA A 10 -12.750 7.986 -5.136 1.00 0.00 O ATOM 146 CB ALA A 10 -9.856 7.210 -6.502 1.00 0.00 C ATOM 0 H ALA A 10 -8.577 6.987 -4.416 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.390 8.912 -5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.582 7.428 -7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.891 7.639 -6.772 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.755 6.130 -6.391 1.00 0.00 H new ATOM 152 N LYS A 11 -11.866 5.999 -4.633 1.00 0.00 N ATOM 153 CA LYS A 11 -13.130 5.303 -4.624 1.00 0.00 C ATOM 154 C LYS A 11 -14.017 5.618 -3.434 1.00 0.00 C ATOM 155 O LYS A 11 -15.241 5.739 -3.555 1.00 0.00 O ATOM 156 CB LYS A 11 -12.866 3.769 -4.731 1.00 0.00 C ATOM 157 CG LYS A 11 -14.015 2.805 -4.343 1.00 0.00 C ATOM 158 CD LYS A 11 -15.334 2.978 -5.124 1.00 0.00 C ATOM 159 CE LYS A 11 -16.599 2.612 -4.325 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.695 3.454 -3.107 1.00 0.00 N ATOM 0 H LYS A 11 -11.074 5.419 -4.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.691 5.660 -5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.580 3.550 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.006 3.533 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.666 1.781 -4.480 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.225 2.931 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.414 4.014 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.294 2.361 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.484 2.754 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.571 1.558 -4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.665 3.818 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.456 2.884 -2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.032 4.251 -3.183 1.00 0.00 H new ATOM 174 N PHE A 12 -13.445 5.711 -2.228 1.00 0.00 N ATOM 175 CA PHE A 12 -14.218 5.996 -1.035 1.00 0.00 C ATOM 176 C PHE A 12 -14.074 7.430 -0.629 1.00 0.00 C ATOM 177 O PHE A 12 -14.808 7.934 0.219 1.00 0.00 O ATOM 178 CB PHE A 12 -13.812 5.053 0.123 1.00 0.00 C ATOM 179 CG PHE A 12 -14.510 3.738 -0.078 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.861 3.610 0.285 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.849 2.638 -0.645 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.544 2.404 0.084 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.530 1.430 -0.855 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.878 1.314 -0.490 1.00 0.00 C ATOM 0 H PHE A 12 -12.446 5.591 -2.062 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.268 5.817 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.731 4.912 0.137 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.089 5.488 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.378 4.450 0.724 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.808 2.722 -0.922 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.581 2.315 0.371 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -14.016 0.590 -1.298 1.00 0.00 H new ATOM 0 HZ PHE A 12 -16.403 0.384 -0.651 1.00 0.00 H new ATOM 194 N GLY A 13 -13.201 8.156 -1.331 1.00 0.00 N ATOM 195 CA GLY A 13 -13.176 9.592 -1.299 1.00 0.00 C ATOM 196 C GLY A 13 -13.582 10.158 -2.622 1.00 0.00 C ATOM 197 O GLY A 13 -12.710 10.586 -3.371 1.00 0.00 O ATOM 0 H GLY A 13 -12.492 7.745 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.848 9.955 -0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.175 9.937 -1.042 1.00 0.00 H new ATOM 201 N PRO A 14 -14.859 10.297 -2.968 1.00 0.00 N ATOM 202 CA PRO A 14 -15.263 11.170 -4.063 1.00 0.00 C ATOM 203 C PRO A 14 -14.891 12.602 -3.737 1.00 0.00 C ATOM 204 O PRO A 14 -14.545 13.359 -4.634 1.00 0.00 O ATOM 205 CB PRO A 14 -16.775 10.926 -4.196 1.00 0.00 C ATOM 206 CG PRO A 14 -17.215 10.443 -2.809 1.00 0.00 C ATOM 207 CD PRO A 14 -16.000 9.655 -2.317 1.00 0.00 C ATOM 0 HA PRO A 14 -14.766 10.968 -5.012 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.299 11.838 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.990 10.180 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.450 11.277 -2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.106 9.818 -2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.913 9.697 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.072 8.602 -2.590 1.00 0.00 H new ATOM 215 N LYS A 15 -14.895 12.978 -2.441 1.00 0.00 N ATOM 216 CA LYS A 15 -14.218 14.173 -1.986 1.00 0.00 C ATOM 217 C LYS A 15 -12.699 14.117 -2.163 1.00 0.00 C ATOM 218 O LYS A 15 -12.095 15.064 -2.656 1.00 0.00 O ATOM 219 CB LYS A 15 -14.511 14.490 -0.494 1.00 0.00 C ATOM 220 CG LYS A 15 -15.925 15.037 -0.212 1.00 0.00 C ATOM 221 CD LYS A 15 -16.840 14.071 0.567 1.00 0.00 C ATOM 222 CE LYS A 15 -18.104 14.769 1.097 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.892 13.872 1.978 1.00 0.00 N ATOM 0 H LYS A 15 -15.367 12.457 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.621 14.962 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.365 13.582 0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.779 15.217 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.836 15.966 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.402 15.283 -1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.129 13.244 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.286 13.643 1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.822 15.666 1.648 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.721 15.091 0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.737 14.374 2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -19.182 13.028 1.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.310 13.585 2.791 1.00 0.00 H new