USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 16 TYR OH : rot -26:sc= 0.726 USER MOD Set 1.2: A 18 THR OG1 : rot 61:sc= 0.0797 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.579 F(o=-1.7,f=-0.58) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.876 -2.568 -3.127 1.00 0.00 N ATOM 50 CA ARG A 6 2.536 -2.110 -3.459 1.00 0.00 C ATOM 51 C ARG A 6 2.088 -1.007 -2.509 1.00 0.00 C ATOM 52 O ARG A 6 2.072 -1.188 -1.292 1.00 0.00 O ATOM 53 CB ARG A 6 1.545 -3.277 -3.423 1.00 0.00 C ATOM 54 CG ARG A 6 0.583 -3.294 -4.599 1.00 0.00 C ATOM 55 CD ARG A 6 1.072 -4.212 -5.709 1.00 0.00 C ATOM 56 NE ARG A 6 0.033 -5.140 -6.148 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.345 -6.212 -5.456 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.228 -6.496 -4.292 1.00 0.00 N ATOM 59 NH2 ARG A 6 -1.298 -7.004 -5.927 1.00 0.00 N ATOM 0 HA ARG A 6 2.559 -1.703 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.101 -4.214 -3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.973 -3.228 -2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.400 -3.622 -4.261 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.465 -2.283 -4.988 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.404 -3.612 -6.556 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.937 -4.775 -5.359 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.430 -4.955 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.962 -5.891 -3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.066 -7.319 -3.766 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.742 -6.792 -6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.587 -7.825 -5.396 1.00 0.00 H new ATOM 73 N ILE A 7 1.730 0.140 -3.076 1.00 0.00 N ATOM 74 CA ILE A 7 1.289 1.279 -2.282 1.00 0.00 C ATOM 75 C ILE A 7 -0.044 1.821 -2.788 1.00 0.00 C ATOM 76 O ILE A 7 -0.124 2.377 -3.883 1.00 0.00 O ATOM 77 CB ILE A 7 2.332 2.414 -2.305 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.746 1.858 -2.104 1.00 0.00 C ATOM 79 CG2 ILE A 7 2.010 3.451 -1.239 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.785 2.530 -2.975 1.00 0.00 C ATOM 0 H ILE A 7 1.737 0.305 -4.083 1.00 0.00 H new ATOM 0 HA ILE A 7 1.168 0.924 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 7 2.292 2.896 -3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.029 1.975 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.742 0.789 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.755 4.246 -1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.023 3.872 -1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.021 2.979 -0.257 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.763 2.088 -2.782 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.525 2.391 -4.024 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.817 3.595 -2.747 1.00 0.00 H new ATOM 92 N HIS A 8 -1.090 1.656 -1.984 1.00 0.00 N ATOM 93 CA HIS A 8 -2.419 2.130 -2.350 1.00 0.00 C ATOM 94 C HIS A 8 -3.225 2.503 -1.109 1.00 0.00 C ATOM 95 O HIS A 8 -3.342 1.712 -0.173 1.00 0.00 O ATOM 96 CB HIS A 8 -3.161 1.061 -3.153 1.00 0.00 C ATOM 97 CG HIS A 8 -2.954 1.176 -4.632 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.412 2.169 -5.375 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -3.325 0.190 -5.522 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -2.466 1.769 -6.689 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -3.020 0.572 -6.750 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.042 1.197 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.303 3.021 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.831 0.076 -2.823 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.227 1.130 -2.937 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.792 -0.747 -5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.113 2.341 -7.534 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.185 0.034 -7.600 1.00 0.00 H new ATOM 110 N ILE A 9 -3.777 3.712 -1.107 1.00 0.00 N ATOM 111 CA ILE A 9 -4.570 4.188 0.020 1.00 0.00 C ATOM 112 C ILE A 9 -5.913 4.742 -0.444 1.00 0.00 C ATOM 113 O ILE A 9 -5.988 5.463 -1.439 1.00 0.00 O ATOM 114 CB ILE A 9 -3.825 5.279 0.811 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.402 4.821 1.138 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.582 5.623 2.085 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.351 3.598 2.027 1.00 0.00 C ATOM 0 H ILE A 9 -3.690 4.380 -1.873 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.740 3.329 0.669 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.766 6.176 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.875 4.607 0.208 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.869 5.637 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.042 6.396 2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.577 5.988 1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.671 4.733 2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.312 3.330 2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.849 3.814 2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.855 2.768 1.533 1.00 0.00 H new ATOM 129 N GLY A 10 -6.971 4.401 0.285 1.00 0.00 N ATOM 130 CA GLY A 10 -8.298 4.873 -0.065 1.00 0.00 C ATOM 131 C GLY A 10 -8.977 5.595 1.085 1.00 0.00 C ATOM 132 O GLY A 10 -8.315 6.274 1.871 1.00 0.00 O ATOM 0 H GLY A 10 -6.933 3.806 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.228 5.544 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.912 4.027 -0.373 1.00 0.00 H new ATOM 136 N PRO A 11 -10.311 5.468 1.214 1.00 0.00 N ATOM 137 CA PRO A 11 -11.064 6.122 2.285 1.00 0.00 C ATOM 138 C PRO A 11 -10.916 5.406 3.621 1.00 0.00 C ATOM 139 O PRO A 11 -11.846 4.756 4.098 1.00 0.00 O ATOM 140 CB PRO A 11 -12.506 6.050 1.788 1.00 0.00 C ATOM 141 CG PRO A 11 -12.555 4.828 0.937 1.00 0.00 C ATOM 142 CD PRO A 11 -11.186 4.680 0.323 1.00 0.00 C ATOM 0 HA PRO A 11 -10.714 7.137 2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.208 5.982 2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.773 6.940 1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.811 3.951 1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.318 4.923 0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.877 3.635 0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.163 5.060 -0.698 1.00 0.00 H new ATOM 150 N GLY A 12 -9.733 5.524 4.216 1.00 0.00 N ATOM 151 CA GLY A 12 -9.475 4.877 5.486 1.00 0.00 C ATOM 152 C GLY A 12 -8.974 3.458 5.308 1.00 0.00 C ATOM 153 O GLY A 12 -9.055 2.642 6.226 1.00 0.00 O ATOM 0 H GLY A 12 -8.949 6.057 3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.738 5.454 6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.389 4.867 6.080 1.00 0.00 H new ATOM 157 N ARG A 13 -8.458 3.165 4.117 1.00 0.00 N ATOM 158 CA ARG A 13 -7.944 1.836 3.809 1.00 0.00 C ATOM 159 C ARG A 13 -6.420 1.825 3.876 1.00 0.00 C ATOM 160 O ARG A 13 -5.742 1.928 2.854 1.00 0.00 O ATOM 161 CB ARG A 13 -8.413 1.377 2.419 1.00 0.00 C ATOM 162 CG ARG A 13 -9.525 2.228 1.810 1.00 0.00 C ATOM 163 CD ARG A 13 -10.755 2.313 2.705 1.00 0.00 C ATOM 164 NE ARG A 13 -11.077 1.040 3.353 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.293 0.716 3.787 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.306 1.564 3.648 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.499 -0.460 4.363 1.00 0.00 N ATOM 0 H ARG A 13 -8.385 3.832 3.349 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.335 1.142 4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.559 1.381 1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.760 0.346 2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.147 3.233 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.811 1.809 0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.590 3.073 3.469 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.609 2.639 2.111 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.326 0.362 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.155 2.471 3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.235 1.308 3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.726 -1.116 4.474 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.431 -0.709 4.696 1.00 0.00 H new ATOM 181 N ALA A 14 -5.887 1.709 5.087 1.00 0.00 N ATOM 182 CA ALA A 14 -4.443 1.693 5.288 1.00 0.00 C ATOM 183 C ALA A 14 -3.859 0.310 5.020 1.00 0.00 C ATOM 184 O ALA A 14 -3.824 -0.543 5.909 1.00 0.00 O ATOM 185 CB ALA A 14 -4.104 2.145 6.700 1.00 0.00 C ATOM 0 H ALA A 14 -6.433 1.625 5.944 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.997 2.387 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.023 2.129 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.474 3.158 6.857 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.571 1.473 7.419 1.00 0.00 H new ATOM 191 N PHE A 15 -3.395 0.093 3.793 1.00 0.00 N ATOM 192 CA PHE A 15 -2.806 -1.186 3.414 1.00 0.00 C ATOM 193 C PHE A 15 -1.594 -0.976 2.508 1.00 0.00 C ATOM 194 O PHE A 15 -1.337 -1.768 1.602 1.00 0.00 O ATOM 195 CB PHE A 15 -3.846 -2.071 2.718 1.00 0.00 C ATOM 196 CG PHE A 15 -4.201 -1.621 1.327 1.00 0.00 C ATOM 197 CD1 PHE A 15 -5.096 -0.582 1.129 1.00 0.00 C ATOM 198 CD2 PHE A 15 -3.642 -2.239 0.221 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.426 -0.168 -0.149 1.00 0.00 C ATOM 200 CE2 PHE A 15 -3.968 -1.830 -1.058 1.00 0.00 C ATOM 201 CZ PHE A 15 -4.862 -0.792 -1.243 1.00 0.00 C ATOM 0 H PHE A 15 -3.416 0.786 3.045 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.473 -1.690 4.321 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.467 -3.092 2.673 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.752 -2.094 3.324 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.541 -0.090 1.981 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.943 -3.050 0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.125 0.643 -0.291 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.525 -2.321 -1.912 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.118 -0.470 -2.242 1.00 0.00 H new ATOM 211 N TYR A 16 -0.854 0.099 2.763 1.00 0.00 N ATOM 212 CA TYR A 16 0.331 0.422 1.976 1.00 0.00 C ATOM 213 C TYR A 16 1.577 -0.224 2.581 1.00 0.00 C ATOM 214 O TYR A 16 1.795 -0.161 3.791 1.00 0.00 O ATOM 215 CB TYR A 16 0.494 1.948 1.880 1.00 0.00 C ATOM 216 CG TYR A 16 1.909 2.444 2.100 1.00 0.00 C ATOM 217 CD1 TYR A 16 2.940 2.062 1.250 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.212 3.291 3.160 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.231 2.510 1.450 1.00 0.00 C ATOM 220 CE2 TYR A 16 3.502 3.742 3.365 1.00 0.00 C ATOM 221 CZ TYR A 16 4.508 3.349 2.508 1.00 0.00 C ATOM 222 OH TYR A 16 5.794 3.795 2.710 1.00 0.00 O ATOM 0 H TYR A 16 -1.055 0.763 3.511 1.00 0.00 H new ATOM 0 HA TYR A 16 0.206 0.021 0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.156 2.276 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.160 2.418 2.614 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.728 1.404 0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.427 3.601 3.834 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.021 2.204 0.780 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.721 4.400 4.193 1.00 0.00 H new ATOM 0 HH TYR A 16 6.427 3.150 2.332 1.00 0.00 H new ATOM 232 N THR A 17 2.392 -0.839 1.729 1.00 0.00 N ATOM 233 CA THR A 17 3.616 -1.492 2.180 1.00 0.00 C ATOM 234 C THR A 17 4.687 -1.467 1.091 1.00 0.00 C ATOM 235 O THR A 17 4.539 -2.107 0.048 1.00 0.00 O ATOM 236 CB THR A 17 3.328 -2.935 2.591 1.00 0.00 C ATOM 237 OG1 THR A 17 4.513 -3.580 3.023 1.00 0.00 O ATOM 238 CG2 THR A 17 2.732 -3.768 1.476 1.00 0.00 C ATOM 0 H THR A 17 2.227 -0.899 0.724 1.00 0.00 H new ATOM 0 HA THR A 17 3.990 -0.941 3.043 1.00 0.00 H new ATOM 0 HB THR A 17 2.600 -2.865 3.399 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.307 -4.502 3.283 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.552 -4.781 1.835 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.790 -3.324 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.424 -3.799 0.635 1.00 0.00 H new ATOM 246 N THR A 18 5.765 -0.729 1.340 1.00 0.00 N ATOM 247 CA THR A 18 6.860 -0.630 0.384 1.00 0.00 C ATOM 248 C THR A 18 8.026 -1.520 0.801 1.00 0.00 C ATOM 249 O THR A 18 8.988 -1.054 1.414 1.00 0.00 O ATOM 250 CB THR A 18 7.333 0.819 0.256 1.00 0.00 C ATOM 251 OG1 THR A 18 7.031 1.555 1.428 1.00 0.00 O ATOM 252 CG2 THR A 18 6.715 1.547 -0.918 1.00 0.00 C ATOM 0 H THR A 18 5.902 -0.191 2.196 1.00 0.00 H new ATOM 0 HA THR A 18 6.491 -0.968 -0.584 1.00 0.00 H new ATOM 0 HB THR A 18 8.410 0.757 0.099 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.494 1.155 2.194 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.092 2.569 -0.952 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.976 1.033 -1.843 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.631 1.564 -0.806 1.00 0.00 H new