USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 22 N LEU A 2 7.931 1.632 -0.632 1.00 0.00 N ATOM 23 CA LEU A 2 6.734 2.519 -0.670 1.00 0.00 C ATOM 24 C LEU A 2 5.562 1.787 -1.326 1.00 0.00 C ATOM 25 O LEU A 2 4.450 1.809 -0.835 1.00 0.00 O ATOM 26 CB LEU A 2 7.159 3.722 -1.513 1.00 0.00 C ATOM 27 CG LEU A 2 8.494 4.261 -0.997 1.00 0.00 C ATOM 28 CD1 LEU A 2 9.472 4.407 -2.164 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.272 5.628 -0.346 1.00 0.00 C ATOM 0 HA LEU A 2 6.406 2.818 0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.252 3.431 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.397 4.500 -1.465 1.00 0.00 H new ATOM 0 HG LEU A 2 8.906 3.569 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.423 4.791 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.630 3.435 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.061 5.099 -2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.222 6.014 0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.860 6.319 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.575 5.526 0.486 1.00 0.00 H new ATOM 41 N GLY A 3 5.803 1.134 -2.430 1.00 0.00 N ATOM 42 CA GLY A 3 4.703 0.397 -3.114 1.00 0.00 C ATOM 43 C GLY A 3 4.045 -0.562 -2.122 1.00 0.00 C ATOM 44 O GLY A 3 2.842 -0.730 -2.109 1.00 0.00 O ATOM 0 H GLY A 3 6.713 1.079 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.965 1.099 -3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.096 -0.157 -3.967 1.00 0.00 H new ATOM 48 N LYS A 4 4.826 -1.191 -1.285 1.00 0.00 N ATOM 49 CA LYS A 4 4.245 -2.137 -0.291 1.00 0.00 C ATOM 50 C LYS A 4 3.236 -1.405 0.595 1.00 0.00 C ATOM 51 O LYS A 4 2.272 -1.979 1.064 1.00 0.00 O ATOM 52 CB LYS A 4 5.434 -2.625 0.537 1.00 0.00 C ATOM 53 CG LYS A 4 6.202 -3.688 -0.250 1.00 0.00 C ATOM 54 CD LYS A 4 5.454 -5.020 -0.175 1.00 0.00 C ATOM 55 CE LYS A 4 6.442 -6.173 -0.371 1.00 0.00 C ATOM 56 NZ LYS A 4 6.424 -6.451 -1.835 1.00 0.00 N ATOM 0 H LYS A 4 5.840 -1.090 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 4 3.716 -2.964 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.091 -1.789 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.086 -3.039 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.311 -3.378 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.207 -3.800 0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.955 -5.115 0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.679 -5.057 -0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.441 -5.898 -0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.143 -7.051 0.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.078 -7.231 -2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.462 -6.717 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.720 -5.600 -2.354 1.00 0.00 H new ATOM 70 N ILE A 5 3.447 -0.138 0.824 1.00 0.00 N ATOM 71 CA ILE A 5 2.499 0.635 1.675 1.00 0.00 C ATOM 72 C ILE A 5 1.207 0.904 0.902 1.00 0.00 C ATOM 73 O ILE A 5 0.125 0.567 1.341 1.00 0.00 O ATOM 74 CB ILE A 5 3.221 1.945 1.986 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.322 1.687 3.019 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.223 2.958 2.550 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.480 2.657 2.785 1.00 0.00 C ATOM 0 H ILE A 5 4.236 0.396 0.458 1.00 0.00 H new ATOM 0 HA ILE A 5 2.224 0.099 2.584 1.00 0.00 H new ATOM 0 HB ILE A 5 3.663 2.341 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.926 1.813 4.027 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.674 0.658 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.739 3.892 2.772 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.438 3.142 1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.780 2.562 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.263 2.473 3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.882 2.509 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.122 3.682 2.885 1.00 0.00 H new ATOM 89 N TRP A 6 1.317 1.505 -0.247 1.00 0.00 N ATOM 90 CA TRP A 6 0.106 1.799 -1.061 1.00 0.00 C ATOM 91 C TRP A 6 -0.658 0.506 -1.356 1.00 0.00 C ATOM 92 O TRP A 6 -1.846 0.519 -1.612 1.00 0.00 O ATOM 93 CB TRP A 6 0.659 2.405 -2.345 1.00 0.00 C ATOM 94 CG TRP A 6 1.622 3.489 -1.994 1.00 0.00 C ATOM 95 CD1 TRP A 6 1.535 4.274 -0.899 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.819 3.908 -2.706 1.00 0.00 C ATOM 97 NE1 TRP A 6 2.602 5.149 -0.893 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.421 4.967 -1.989 1.00 0.00 C ATOM 99 CE3 TRP A 6 3.432 3.477 -3.894 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.593 5.579 -2.436 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.610 4.089 -4.348 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.190 5.139 -3.621 1.00 0.00 C ATOM 0 H TRP A 6 2.199 1.807 -0.661 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.594 2.465 -0.556 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.155 1.638 -2.940 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.153 2.805 -2.953 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.758 4.225 -0.151 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.766 5.846 -0.166 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.994 2.669 -4.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.035 6.386 -1.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.073 3.750 -5.263 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.096 5.607 -3.976 1.00 0.00 H new ATOM 113 N LYS A 7 0.015 -0.611 -1.320 1.00 0.00 N ATOM 114 CA LYS A 7 -0.673 -1.905 -1.598 1.00 0.00 C ATOM 115 C LYS A 7 -1.592 -2.274 -0.432 1.00 0.00 C ATOM 116 O LYS A 7 -2.638 -2.865 -0.614 1.00 0.00 O ATOM 117 CB LYS A 7 0.452 -2.931 -1.742 1.00 0.00 C ATOM 118 CG LYS A 7 -0.138 -4.343 -1.700 1.00 0.00 C ATOM 119 CD LYS A 7 0.766 -5.298 -2.480 1.00 0.00 C ATOM 120 CE LYS A 7 0.131 -6.689 -2.515 1.00 0.00 C ATOM 121 NZ LYS A 7 1.224 -7.621 -2.121 1.00 0.00 N ATOM 0 H LYS A 7 1.011 -0.685 -1.110 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.296 -1.858 -2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.983 -2.775 -2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.179 -2.805 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.233 -4.678 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.140 -4.343 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.913 -4.928 -3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.750 -5.347 -2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.712 -6.756 -1.827 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.249 -6.924 -3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.865 -8.597 -2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.010 -7.541 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.562 -7.377 -1.168 1.00 0.00 H new ATOM 135 N GLY A 8 -1.209 -1.929 0.765 1.00 0.00 N ATOM 136 CA GLY A 8 -2.058 -2.256 1.945 1.00 0.00 C ATOM 137 C GLY A 8 -3.114 -1.166 2.130 1.00 0.00 C ATOM 138 O GLY A 8 -4.174 -1.400 2.675 1.00 0.00 O ATOM 0 H GLY A 8 -0.343 -1.434 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.539 -3.224 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.441 -2.335 2.840 1.00 0.00 H new ATOM 142 N ILE A 9 -2.833 0.026 1.679 1.00 0.00 N ATOM 143 CA ILE A 9 -3.821 1.134 1.828 1.00 0.00 C ATOM 144 C ILE A 9 -4.901 1.028 0.748 1.00 0.00 C ATOM 145 O ILE A 9 -6.016 1.480 0.926 1.00 0.00 O ATOM 146 CB ILE A 9 -3.008 2.415 1.648 1.00 0.00 C ATOM 147 CG1 ILE A 9 -1.985 2.531 2.781 1.00 0.00 C ATOM 148 CG2 ILE A 9 -3.944 3.623 1.683 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.711 2.544 4.126 1.00 0.00 C ATOM 0 H ILE A 9 -1.962 0.281 1.214 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.331 1.106 2.791 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.490 2.385 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.286 1.695 2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.399 3.442 2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.364 4.537 1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.674 3.541 0.878 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.462 3.654 2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.982 2.627 4.932 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.392 3.394 4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.278 1.620 4.243 1.00 0.00 H new ATOM 161 N LYS A 10 -4.581 0.434 -0.367 1.00 0.00 N ATOM 162 CA LYS A 10 -5.590 0.300 -1.458 1.00 0.00 C ATOM 163 C LYS A 10 -6.460 -0.938 -1.226 1.00 0.00 C ATOM 164 O LYS A 10 -7.571 -1.025 -1.709 1.00 0.00 O ATOM 165 CB LYS A 10 -4.769 0.147 -2.739 1.00 0.00 C ATOM 166 CG LYS A 10 -4.048 -1.203 -2.726 1.00 0.00 C ATOM 167 CD LYS A 10 -3.333 -1.413 -4.062 1.00 0.00 C ATOM 168 CE LYS A 10 -4.308 -2.019 -5.074 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.556 -2.053 -6.360 1.00 0.00 N ATOM 0 H LYS A 10 -3.665 0.035 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.264 1.156 -1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.420 0.215 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.044 0.957 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.329 -1.235 -1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.763 -2.007 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.950 -0.463 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.475 -2.072 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.619 -3.019 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.212 -1.416 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.160 -2.457 -7.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.278 -1.087 -6.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.704 -2.639 -6.249 1.00 0.00 H new ATOM 183 N SER A 11 -5.965 -1.894 -0.490 1.00 0.00 N ATOM 184 CA SER A 11 -6.766 -3.125 -0.230 1.00 0.00 C ATOM 185 C SER A 11 -7.789 -2.866 0.880 1.00 0.00 C ATOM 186 O SER A 11 -8.823 -3.500 0.945 1.00 0.00 O ATOM 187 CB SER A 11 -5.749 -4.175 0.214 1.00 0.00 C ATOM 188 OG SER A 11 -6.391 -5.128 1.050 1.00 0.00 O ATOM 0 H SER A 11 -5.041 -1.877 -0.057 1.00 0.00 H new ATOM 0 HA SER A 11 -7.325 -3.446 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.317 -4.670 -0.656 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.928 -3.699 0.750 1.00 0.00 H new ATOM 0 HG SER A 11 -5.741 -5.804 1.335 1.00 0.00 H new ATOM 194 N LEU A 12 -7.507 -1.937 1.753 1.00 0.00 N ATOM 195 CA LEU A 12 -8.464 -1.637 2.857 1.00 0.00 C ATOM 196 C LEU A 12 -9.529 -0.647 2.377 1.00 0.00 C ATOM 197 O LEU A 12 -10.640 -0.628 2.870 1.00 0.00 O ATOM 198 CB LEU A 12 -7.611 -1.014 3.962 1.00 0.00 C ATOM 199 CG LEU A 12 -7.546 -1.967 5.157 1.00 0.00 C ATOM 200 CD1 LEU A 12 -6.728 -3.203 4.780 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.880 -1.257 6.338 1.00 0.00 C ATOM 0 H LEU A 12 -6.657 -1.374 1.750 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.990 -2.527 3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.607 -0.812 3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.036 -0.058 4.269 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.555 -2.270 5.436 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.682 -3.882 5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.200 -3.709 3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.718 -2.900 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.833 -1.935 7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.871 -0.955 6.059 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.461 -0.375 6.607 1.00 0.00 H new ATOM 213 N PHE A 13 -9.199 0.175 1.419 1.00 0.00 N ATOM 214 CA PHE A 13 -10.193 1.163 0.909 1.00 0.00 C ATOM 215 C PHE A 13 -11.524 0.468 0.609 1.00 0.00 C ATOM 216 O PHE A 13 -12.581 1.009 0.864 1.00 0.00 O ATOM 217 CB PHE A 13 -9.576 1.717 -0.375 1.00 0.00 C ATOM 218 CG PHE A 13 -9.376 3.208 -0.236 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.485 4.057 -0.149 1.00 0.00 C ATOM 220 CD2 PHE A 13 -8.081 3.739 -0.194 1.00 0.00 C ATOM 221 CE1 PHE A 13 -10.301 5.439 -0.022 1.00 0.00 C ATOM 222 CE2 PHE A 13 -7.897 5.122 -0.066 1.00 0.00 C ATOM 223 CZ PHE A 13 -9.006 5.971 0.020 1.00 0.00 C ATOM 0 H PHE A 13 -8.285 0.206 0.967 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.403 1.950 1.633 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.622 1.228 -0.573 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.225 1.504 -1.224 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.483 3.646 -0.180 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.225 3.083 -0.260 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.157 6.094 0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.899 5.533 -0.034 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.863 7.037 0.119 1.00 0.00 H new