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 180:sc= 0.867 USER MOD Set 1.2: A 18 THR OG1 : rot -105:sc= 1.69 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.201 F(o=-0.79,f=-0.2) USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.744 -3.013 -2.653 1.00 0.00 N ATOM 50 CA ARG A 6 2.356 -3.211 -2.262 1.00 0.00 C ATOM 51 C ARG A 6 1.763 -1.908 -1.737 1.00 0.00 C ATOM 52 O ARG A 6 1.174 -1.870 -0.657 1.00 0.00 O ATOM 53 CB ARG A 6 2.254 -4.303 -1.196 1.00 0.00 C ATOM 54 CG ARG A 6 0.863 -4.901 -1.068 1.00 0.00 C ATOM 55 CD ARG A 6 0.726 -6.172 -1.891 1.00 0.00 C ATOM 56 NE ARG A 6 -0.671 -6.556 -2.077 1.00 0.00 N ATOM 57 CZ ARG A 6 -1.061 -7.625 -2.768 1.00 0.00 C ATOM 58 NH1 ARG A 6 -0.163 -8.419 -3.337 1.00 0.00 N ATOM 59 NH2 ARG A 6 -2.352 -7.902 -2.889 1.00 0.00 N ATOM 0 HA ARG A 6 1.791 -3.525 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.961 -5.098 -1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.552 -3.888 -0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.655 -5.120 -0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.121 -4.173 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.194 -6.026 -2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.262 -6.983 -1.398 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.390 -5.971 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.832 -8.212 -3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.467 -9.237 -3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.047 -7.296 -2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.650 -8.721 -3.419 1.00 0.00 H new ATOM 73 N ILE A 7 1.927 -0.840 -2.510 1.00 0.00 N ATOM 74 CA ILE A 7 1.416 0.467 -2.125 1.00 0.00 C ATOM 75 C ILE A 7 -0.006 0.668 -2.637 1.00 0.00 C ATOM 76 O ILE A 7 -0.234 0.777 -3.842 1.00 0.00 O ATOM 77 CB ILE A 7 2.308 1.607 -2.661 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.790 1.250 -2.518 1.00 0.00 C ATOM 79 CG2 ILE A 7 2.001 2.904 -1.930 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.693 2.036 -3.443 1.00 0.00 C ATOM 0 H ILE A 7 2.411 -0.856 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 7 1.420 0.499 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 7 2.092 1.743 -3.721 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.099 1.424 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.920 0.186 -2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.637 3.700 -2.318 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.955 3.169 -2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.191 2.775 -0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.728 1.731 -3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.410 1.843 -4.478 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.593 3.101 -3.231 1.00 0.00 H new ATOM 92 N HIS A 8 -0.959 0.712 -1.713 1.00 0.00 N ATOM 93 CA HIS A 8 -2.360 0.897 -2.067 1.00 0.00 C ATOM 94 C HIS A 8 -3.109 1.618 -0.950 1.00 0.00 C ATOM 95 O HIS A 8 -3.052 1.213 0.211 1.00 0.00 O ATOM 96 CB HIS A 8 -3.016 -0.454 -2.356 1.00 0.00 C ATOM 97 CG HIS A 8 -3.253 -0.705 -3.813 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.853 -0.016 -4.909 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -3.983 -1.777 -4.283 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -3.344 -0.678 -6.007 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -4.021 -1.737 -5.603 1.00 0.00 N flip ATOM 0 H HIS A 8 -0.786 0.622 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.408 1.512 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.385 -1.248 -1.957 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.968 -0.507 -1.827 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.451 -2.531 -3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.200 -0.381 -7.035 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.493 -2.410 -6.207 1.00 0.00 H new ATOM 110 N ILE A 9 -3.811 2.690 -1.305 1.00 0.00 N ATOM 111 CA ILE A 9 -4.567 3.461 -0.326 1.00 0.00 C ATOM 112 C ILE A 9 -6.029 3.602 -0.742 1.00 0.00 C ATOM 113 O ILE A 9 -6.338 3.766 -1.922 1.00 0.00 O ATOM 114 CB ILE A 9 -3.966 4.867 -0.127 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.443 4.785 -0.001 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.570 5.531 1.100 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.975 3.872 1.113 1.00 0.00 C ATOM 0 H ILE A 9 -3.872 3.043 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.510 2.913 0.614 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.205 5.474 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.027 4.435 -0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.047 5.786 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.136 6.523 1.228 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.649 5.621 0.971 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.359 4.926 1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.885 3.863 1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.361 4.233 2.066 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.341 2.861 0.933 1.00 0.00 H new ATOM 129 N GLY A 10 -6.925 3.535 0.239 1.00 0.00 N ATOM 130 CA GLY A 10 -8.345 3.656 -0.040 1.00 0.00 C ATOM 131 C GLY A 10 -8.956 4.889 0.600 1.00 0.00 C ATOM 132 O GLY A 10 -8.247 5.848 0.903 1.00 0.00 O ATOM 0 H GLY A 10 -6.692 3.399 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.499 3.695 -1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.861 2.767 0.323 1.00 0.00 H new ATOM 136 N PRO A 11 -10.280 4.891 0.828 1.00 0.00 N ATOM 137 CA PRO A 11 -10.967 6.023 1.445 1.00 0.00 C ATOM 138 C PRO A 11 -10.720 6.078 2.947 1.00 0.00 C ATOM 139 O PRO A 11 -11.614 5.807 3.749 1.00 0.00 O ATOM 140 CB PRO A 11 -12.440 5.756 1.141 1.00 0.00 C ATOM 141 CG PRO A 11 -12.551 4.278 0.967 1.00 0.00 C ATOM 142 CD PRO A 11 -11.202 3.784 0.509 1.00 0.00 C ATOM 0 HA PRO A 11 -10.619 6.982 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.078 6.104 1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.756 6.282 0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.839 3.800 1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.320 4.033 0.235 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.917 2.868 1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.201 3.561 -0.558 1.00 0.00 H new ATOM 150 N GLY A 12 -9.490 6.415 3.316 1.00 0.00 N ATOM 151 CA GLY A 12 -9.126 6.479 4.718 1.00 0.00 C ATOM 152 C GLY A 12 -8.624 5.140 5.225 1.00 0.00 C ATOM 153 O GLY A 12 -8.484 4.933 6.431 1.00 0.00 O ATOM 0 H GLY A 12 -8.737 6.645 2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.354 7.235 4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.990 6.791 5.305 1.00 0.00 H new ATOM 157 N ARG A 13 -8.359 4.226 4.291 1.00 0.00 N ATOM 158 CA ARG A 13 -7.876 2.893 4.627 1.00 0.00 C ATOM 159 C ARG A 13 -6.579 2.590 3.884 1.00 0.00 C ATOM 160 O ARG A 13 -6.596 2.027 2.790 1.00 0.00 O ATOM 161 CB ARG A 13 -8.936 1.837 4.283 1.00 0.00 C ATOM 162 CG ARG A 13 -9.968 2.306 3.265 1.00 0.00 C ATOM 163 CD ARG A 13 -11.057 3.136 3.920 1.00 0.00 C ATOM 164 NE ARG A 13 -12.042 2.308 4.612 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.896 1.495 3.993 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.885 1.392 2.671 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.761 0.782 4.701 1.00 0.00 N ATOM 0 H ARG A 13 -8.473 4.389 3.291 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.681 2.861 5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.437 0.948 3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.450 1.542 5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.476 2.895 2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.414 1.442 2.773 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.606 3.830 4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.559 3.737 3.162 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.078 2.356 5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.220 1.937 2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.542 0.768 2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.772 0.857 5.718 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.416 0.159 4.228 1.00 0.00 H new ATOM 181 N ALA A 14 -5.455 2.972 4.482 1.00 0.00 N ATOM 182 CA ALA A 14 -4.152 2.745 3.870 1.00 0.00 C ATOM 183 C ALA A 14 -3.594 1.375 4.241 1.00 0.00 C ATOM 184 O ALA A 14 -3.477 1.040 5.420 1.00 0.00 O ATOM 185 CB ALA A 14 -3.180 3.841 4.280 1.00 0.00 C ATOM 0 H ALA A 14 -5.421 3.439 5.388 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.280 2.771 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.210 3.660 3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.563 4.808 3.954 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.069 3.842 5.364 1.00 0.00 H new ATOM 191 N PHE A 15 -3.246 0.591 3.226 1.00 0.00 N ATOM 192 CA PHE A 15 -2.691 -0.742 3.439 1.00 0.00 C ATOM 193 C PHE A 15 -1.454 -0.951 2.568 1.00 0.00 C ATOM 194 O PHE A 15 -1.407 -1.862 1.739 1.00 0.00 O ATOM 195 CB PHE A 15 -3.739 -1.827 3.148 1.00 0.00 C ATOM 196 CG PHE A 15 -4.894 -1.357 2.309 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.690 -0.903 1.016 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.184 -1.371 2.815 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.752 -0.471 0.243 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.250 -0.940 2.047 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.032 -0.489 0.760 1.00 0.00 C ATOM 0 H PHE A 15 -3.339 0.856 2.245 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.399 -0.823 4.486 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.252 -2.661 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.123 -2.209 4.094 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.690 -0.886 0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.359 -1.723 3.821 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.580 -0.120 -0.764 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.251 -0.956 2.453 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.862 -0.151 0.158 1.00 0.00 H new ATOM 211 N TYR A 16 -0.456 -0.095 2.763 1.00 0.00 N ATOM 212 CA TYR A 16 0.785 -0.173 2.002 1.00 0.00 C ATOM 213 C TYR A 16 1.793 -1.073 2.716 1.00 0.00 C ATOM 214 O TYR A 16 1.828 -1.126 3.945 1.00 0.00 O ATOM 215 CB TYR A 16 1.355 1.239 1.795 1.00 0.00 C ATOM 216 CG TYR A 16 2.862 1.336 1.912 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.684 0.905 0.880 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.456 1.862 3.051 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.058 0.994 0.981 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.830 1.954 3.160 1.00 0.00 C ATOM 221 CZ TYR A 16 5.627 1.519 2.123 1.00 0.00 C ATOM 222 OH TYR A 16 6.995 1.609 2.228 1.00 0.00 O ATOM 0 H TYR A 16 -0.483 0.663 3.444 1.00 0.00 H new ATOM 0 HA TYR A 16 0.580 -0.611 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.057 1.596 0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.903 1.909 2.526 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.242 0.494 -0.016 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.834 2.205 3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.685 0.654 0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.277 2.365 4.053 1.00 0.00 H new ATOM 0 HH TYR A 16 7.231 2.002 3.094 1.00 0.00 H new ATOM 232 N THR A 17 2.611 -1.782 1.939 1.00 0.00 N ATOM 233 CA THR A 17 3.610 -2.678 2.509 1.00 0.00 C ATOM 234 C THR A 17 4.829 -2.797 1.599 1.00 0.00 C ATOM 235 O THR A 17 4.704 -2.852 0.372 1.00 0.00 O ATOM 236 CB THR A 17 3.003 -4.061 2.756 1.00 0.00 C ATOM 237 OG1 THR A 17 1.934 -4.307 1.859 1.00 0.00 O ATOM 238 CG2 THR A 17 2.471 -4.238 4.162 1.00 0.00 C ATOM 0 H THR A 17 2.600 -1.752 0.919 1.00 0.00 H new ATOM 0 HA THR A 17 3.936 -2.255 3.460 1.00 0.00 H new ATOM 0 HB THR A 17 3.819 -4.767 2.601 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.560 -5.196 2.031 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.055 -5.240 4.270 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.282 -4.103 4.878 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.693 -3.499 4.352 1.00 0.00 H new ATOM 246 N THR A 18 6.009 -2.843 2.213 1.00 0.00 N ATOM 247 CA THR A 18 7.256 -2.963 1.469 1.00 0.00 C ATOM 248 C THR A 18 8.125 -4.079 2.042 1.00 0.00 C ATOM 249 O THR A 18 7.704 -4.808 2.941 1.00 0.00 O ATOM 250 CB THR A 18 8.023 -1.639 1.497 1.00 0.00 C ATOM 251 OG1 THR A 18 7.713 -0.904 2.667 1.00 0.00 O ATOM 252 CG2 THR A 18 7.732 -0.752 0.307 1.00 0.00 C ATOM 0 H THR A 18 6.126 -2.799 3.225 1.00 0.00 H new ATOM 0 HA THR A 18 7.011 -3.210 0.436 1.00 0.00 H new ATOM 0 HB THR A 18 9.077 -1.917 1.473 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.120 -0.158 2.437 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.308 0.169 0.390 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.009 -1.271 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.669 -0.514 0.282 1.00 0.00 H new