USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 Single : A 8 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.024) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.28 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 60:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.520 -3.034 -2.844 1.00 0.00 N ATOM 50 CA ARG A 6 2.083 -2.768 -2.921 1.00 0.00 C ATOM 51 C ARG A 6 1.705 -1.474 -2.204 1.00 0.00 C ATOM 52 O ARG A 6 1.893 -1.343 -0.994 1.00 0.00 O ATOM 53 CB ARG A 6 1.298 -3.938 -2.325 1.00 0.00 C ATOM 54 CG ARG A 6 -0.179 -3.925 -2.683 1.00 0.00 C ATOM 55 CD ARG A 6 -0.843 -5.250 -2.348 1.00 0.00 C ATOM 56 NE ARG A 6 -2.302 -5.161 -2.393 1.00 0.00 N ATOM 57 CZ ARG A 6 -3.043 -4.638 -1.420 1.00 0.00 C ATOM 58 NH1 ARG A 6 -2.469 -4.145 -0.331 1.00 0.00 N ATOM 59 NH2 ARG A 6 -4.364 -4.605 -1.539 1.00 0.00 N ATOM 0 HA ARG A 6 1.827 -2.654 -3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.739 -4.873 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.400 -3.918 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.678 -3.120 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.295 -3.717 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.505 -6.012 -3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.530 -5.571 -1.354 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.780 -5.521 -3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.454 -4.165 -0.236 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.043 -3.745 0.412 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.810 -4.980 -2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.933 -4.204 -0.794 1.00 0.00 H new ATOM 73 N ILE A 7 1.156 -0.526 -2.960 1.00 0.00 N ATOM 74 CA ILE A 7 0.736 0.756 -2.402 1.00 0.00 C ATOM 75 C ILE A 7 -0.726 1.034 -2.737 1.00 0.00 C ATOM 76 O ILE A 7 -1.074 1.251 -3.899 1.00 0.00 O ATOM 77 CB ILE A 7 1.597 1.924 -2.934 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.041 1.469 -3.155 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.544 3.099 -1.968 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.437 1.403 -4.615 1.00 0.00 C ATOM 0 H ILE A 7 0.992 -0.622 -3.962 1.00 0.00 H new ATOM 0 HA ILE A 7 0.866 0.688 -1.322 1.00 0.00 H new ATOM 0 HB ILE A 7 1.193 2.247 -3.893 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.712 2.152 -2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.176 0.485 -2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.155 3.915 -2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.513 3.436 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.927 2.788 -0.996 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.473 1.073 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.790 0.698 -5.136 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.334 2.390 -5.065 1.00 0.00 H new ATOM 92 N HIS A 8 -1.581 1.022 -1.720 1.00 0.00 N ATOM 93 CA HIS A 8 -3.005 1.269 -1.920 1.00 0.00 C ATOM 94 C HIS A 8 -3.574 2.155 -0.817 1.00 0.00 C ATOM 95 O HIS A 8 -3.402 1.876 0.369 1.00 0.00 O ATOM 96 CB HIS A 8 -3.768 -0.056 -1.969 1.00 0.00 C ATOM 97 CG HIS A 8 -3.633 -0.773 -3.276 1.00 0.00 C ATOM 98 ND1 HIS A 8 -4.161 -0.293 -4.457 1.00 0.00 N ATOM 99 CD2 HIS A 8 -3.025 -1.943 -3.587 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.883 -1.137 -5.436 1.00 0.00 C ATOM 101 NE2 HIS A 8 -3.194 -2.145 -4.934 1.00 0.00 N ATOM 0 H HIS A 8 -1.314 0.844 -0.752 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.124 1.790 -2.870 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.408 -0.703 -1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.824 0.134 -1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.504 -2.596 -2.902 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.171 -1.021 -6.471 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.844 -2.945 -5.462 1.00 0.00 H new ATOM 110 N ILE A 9 -4.254 3.224 -1.217 1.00 0.00 N ATOM 111 CA ILE A 9 -4.851 4.151 -0.263 1.00 0.00 C ATOM 112 C ILE A 9 -6.324 4.392 -0.581 1.00 0.00 C ATOM 113 O ILE A 9 -6.656 5.122 -1.516 1.00 0.00 O ATOM 114 CB ILE A 9 -4.113 5.503 -0.251 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.604 5.284 -0.129 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.621 6.373 0.887 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.930 4.981 -1.449 1.00 0.00 C ATOM 0 H ILE A 9 -4.405 3.470 -2.195 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.763 3.691 0.721 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.311 6.017 -1.192 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.150 6.174 0.306 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.419 4.461 0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.090 7.325 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.689 6.552 0.759 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.449 5.866 1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.862 4.837 -1.287 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.358 4.074 -1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.084 5.813 -2.136 1.00 0.00 H new ATOM 129 N GLY A 10 -7.201 3.776 0.203 1.00 0.00 N ATOM 130 CA GLY A 10 -8.628 3.935 -0.009 1.00 0.00 C ATOM 131 C GLY A 10 -9.268 4.861 1.007 1.00 0.00 C ATOM 132 O GLY A 10 -8.616 5.777 1.510 1.00 0.00 O ATOM 0 H GLY A 10 -6.949 3.168 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.801 4.326 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.110 2.959 0.040 1.00 0.00 H new ATOM 136 N PRO A 11 -10.554 4.645 1.332 1.00 0.00 N ATOM 137 CA PRO A 11 -11.280 5.472 2.303 1.00 0.00 C ATOM 138 C PRO A 11 -10.713 5.322 3.712 1.00 0.00 C ATOM 139 O PRO A 11 -11.374 4.801 4.609 1.00 0.00 O ATOM 140 CB PRO A 11 -12.719 4.932 2.244 1.00 0.00 C ATOM 141 CG PRO A 11 -12.785 4.119 0.994 1.00 0.00 C ATOM 142 CD PRO A 11 -11.403 3.580 0.780 1.00 0.00 C ATOM 0 HA PRO A 11 -11.207 6.534 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.947 4.325 3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.444 5.746 2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.509 3.310 1.092 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.102 4.729 0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.253 2.633 1.298 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.196 3.403 -0.275 1.00 0.00 H new ATOM 150 N GLY A 12 -9.478 5.773 3.895 1.00 0.00 N ATOM 151 CA GLY A 12 -8.836 5.665 5.191 1.00 0.00 C ATOM 152 C GLY A 12 -8.269 4.279 5.425 1.00 0.00 C ATOM 153 O GLY A 12 -8.042 3.876 6.567 1.00 0.00 O ATOM 0 H GLY A 12 -8.910 6.211 3.170 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.036 6.402 5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.557 5.900 5.974 1.00 0.00 H new ATOM 157 N ARG A 13 -8.045 3.546 4.338 1.00 0.00 N ATOM 158 CA ARG A 13 -7.504 2.194 4.418 1.00 0.00 C ATOM 159 C ARG A 13 -6.085 2.152 3.858 1.00 0.00 C ATOM 160 O ARG A 13 -5.864 1.715 2.728 1.00 0.00 O ATOM 161 CB ARG A 13 -8.400 1.196 3.664 1.00 0.00 C ATOM 162 CG ARG A 13 -9.578 1.832 2.935 1.00 0.00 C ATOM 163 CD ARG A 13 -10.661 2.273 3.904 1.00 0.00 C ATOM 164 NE ARG A 13 -11.362 1.137 4.500 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.510 0.639 4.040 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.095 1.165 2.971 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.073 -0.394 4.652 1.00 0.00 N ATOM 0 H ARG A 13 -8.231 3.868 3.388 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.477 1.905 5.469 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.791 0.654 2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.781 0.461 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.231 2.691 2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.994 1.119 2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.216 2.878 4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.378 2.907 3.382 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.946 0.697 5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.666 1.958 2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.973 0.776 2.627 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.628 -0.805 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.951 -0.777 4.302 1.00 0.00 H new ATOM 181 N ALA A 14 -5.127 2.615 4.654 1.00 0.00 N ATOM 182 CA ALA A 14 -3.730 2.636 4.239 1.00 0.00 C ATOM 183 C ALA A 14 -3.206 1.227 3.984 1.00 0.00 C ATOM 184 O ALA A 14 -3.029 0.441 4.914 1.00 0.00 O ATOM 185 CB ALA A 14 -2.880 3.335 5.290 1.00 0.00 C ATOM 0 H ALA A 14 -5.293 2.981 5.591 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.665 3.191 3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.839 3.344 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.229 4.360 5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.962 2.803 6.238 1.00 0.00 H new ATOM 191 N PHE A 15 -2.955 0.917 2.715 1.00 0.00 N ATOM 192 CA PHE A 15 -2.445 -0.395 2.333 1.00 0.00 C ATOM 193 C PHE A 15 -1.039 -0.276 1.751 1.00 0.00 C ATOM 194 O PHE A 15 -0.720 -0.889 0.732 1.00 0.00 O ATOM 195 CB PHE A 15 -3.382 -1.054 1.318 1.00 0.00 C ATOM 196 CG PHE A 15 -4.502 -1.831 1.950 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.235 -2.840 2.862 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.822 -1.551 1.633 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.264 -3.556 3.445 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.855 -2.264 2.213 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.575 -3.268 3.120 1.00 0.00 C ATOM 0 H PHE A 15 -3.097 1.557 1.934 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.399 -1.019 3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.804 -0.284 0.672 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.802 -1.722 0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.212 -3.069 3.120 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.046 -0.767 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.043 -4.340 4.154 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.879 -2.036 1.957 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.380 -3.827 3.574 1.00 0.00 H new ATOM 211 N TYR A 16 -0.204 0.522 2.410 1.00 0.00 N ATOM 212 CA TYR A 16 1.171 0.735 1.971 1.00 0.00 C ATOM 213 C TYR A 16 2.104 -0.294 2.606 1.00 0.00 C ATOM 214 O TYR A 16 2.180 -0.399 3.830 1.00 0.00 O ATOM 215 CB TYR A 16 1.618 2.152 2.338 1.00 0.00 C ATOM 216 CG TYR A 16 3.044 2.473 1.954 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.112 1.989 2.699 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.322 3.268 0.849 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.417 2.288 2.355 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.623 3.570 0.497 1.00 0.00 C ATOM 221 CZ TYR A 16 5.666 3.079 1.252 1.00 0.00 C ATOM 222 OH TYR A 16 6.964 3.380 0.905 1.00 0.00 O ATOM 0 H TYR A 16 -0.458 1.034 3.255 1.00 0.00 H new ATOM 0 HA TYR A 16 1.216 0.615 0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.954 2.867 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.504 2.289 3.413 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.919 1.368 3.562 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.507 3.656 0.256 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.236 1.905 2.946 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.822 4.188 -0.366 1.00 0.00 H new ATOM 0 HH TYR A 16 6.966 3.945 0.104 1.00 0.00 H new ATOM 232 N THR A 17 2.805 -1.054 1.770 1.00 0.00 N ATOM 233 CA THR A 17 3.723 -2.076 2.260 1.00 0.00 C ATOM 234 C THR A 17 4.874 -2.282 1.286 1.00 0.00 C ATOM 235 O THR A 17 4.688 -2.829 0.196 1.00 0.00 O ATOM 236 CB THR A 17 2.979 -3.395 2.476 1.00 0.00 C ATOM 237 OG1 THR A 17 3.879 -4.422 2.852 1.00 0.00 O ATOM 238 CG2 THR A 17 2.230 -3.865 1.249 1.00 0.00 C ATOM 0 H THR A 17 2.755 -0.982 0.754 1.00 0.00 H new ATOM 0 HA THR A 17 4.133 -1.738 3.212 1.00 0.00 H new ATOM 0 HB THR A 17 2.257 -3.195 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.384 -5.257 2.987 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.724 -4.805 1.469 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.493 -3.115 0.963 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.932 -4.014 0.429 1.00 0.00 H new ATOM 246 N THR A 18 6.063 -1.836 1.683 1.00 0.00 N ATOM 247 CA THR A 18 7.249 -1.965 0.845 1.00 0.00 C ATOM 248 C THR A 18 8.062 -3.198 1.232 1.00 0.00 C ATOM 249 O THR A 18 9.286 -3.136 1.340 1.00 0.00 O ATOM 250 CB THR A 18 8.113 -0.708 0.961 1.00 0.00 C ATOM 251 OG1 THR A 18 8.734 -0.641 2.232 1.00 0.00 O ATOM 252 CG2 THR A 18 7.330 0.573 0.764 1.00 0.00 C ATOM 0 H THR A 18 6.230 -1.382 2.581 1.00 0.00 H new ATOM 0 HA THR A 18 6.924 -2.082 -0.189 1.00 0.00 H new ATOM 0 HB THR A 18 8.853 -0.790 0.165 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.305 -1.427 2.359 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.000 1.427 0.859 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.878 0.574 -0.228 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.547 0.641 1.519 1.00 0.00 H new