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= -0.475 X(o=-0.48,f=-0.045) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0941 USER MOD Single : A 17 THR OG1 : rot -170:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.917 -2.273 -3.250 1.00 0.00 N ATOM 50 CA ARG A 6 2.537 -1.976 -3.597 1.00 0.00 C ATOM 51 C ARG A 6 1.920 -1.020 -2.582 1.00 0.00 C ATOM 52 O ARG A 6 1.854 -1.318 -1.390 1.00 0.00 O ATOM 53 CB ARG A 6 1.713 -3.263 -3.687 1.00 0.00 C ATOM 54 CG ARG A 6 1.586 -4.005 -2.368 1.00 0.00 C ATOM 55 CD ARG A 6 0.795 -5.293 -2.532 1.00 0.00 C ATOM 56 NE ARG A 6 0.224 -5.752 -1.267 1.00 0.00 N ATOM 57 CZ ARG A 6 0.895 -6.469 -0.368 1.00 0.00 C ATOM 58 NH1 ARG A 6 2.162 -6.801 -0.581 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.296 -6.853 0.751 1.00 0.00 N ATOM 0 HA ARG A 6 2.530 -1.493 -4.574 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.716 -3.020 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.170 -3.925 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.579 -4.232 -1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.095 -3.365 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.005 -5.137 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.445 -6.068 -2.938 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.745 -5.509 -1.061 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.629 -6.507 -1.439 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.669 -7.351 0.113 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.677 -6.599 0.922 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.808 -7.402 1.441 1.00 0.00 H new ATOM 73 N ILE A 7 1.478 0.137 -3.065 1.00 0.00 N ATOM 74 CA ILE A 7 0.874 1.144 -2.202 1.00 0.00 C ATOM 75 C ILE A 7 -0.575 1.412 -2.600 1.00 0.00 C ATOM 76 O ILE A 7 -0.854 1.801 -3.734 1.00 0.00 O ATOM 77 CB ILE A 7 1.660 2.472 -2.248 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.164 2.203 -2.362 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.359 3.308 -1.013 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.677 2.247 -3.785 1.00 0.00 C ATOM 0 H ILE A 7 1.527 0.400 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 7 0.904 0.748 -1.187 1.00 0.00 H new ATOM 0 HB ILE A 7 1.344 3.031 -3.129 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.703 2.940 -1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.384 1.225 -1.935 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.920 4.241 -1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.292 3.528 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.649 2.755 -0.120 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.749 2.048 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.164 1.492 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.488 3.233 -4.209 1.00 0.00 H new ATOM 92 N HIS A 8 -1.491 1.201 -1.661 1.00 0.00 N ATOM 93 CA HIS A 8 -2.911 1.420 -1.916 1.00 0.00 C ATOM 94 C HIS A 8 -3.555 2.194 -0.770 1.00 0.00 C ATOM 95 O HIS A 8 -3.427 1.818 0.395 1.00 0.00 O ATOM 96 CB HIS A 8 -3.628 0.083 -2.111 1.00 0.00 C ATOM 97 CG HIS A 8 -2.932 -0.837 -3.066 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.629 -2.148 -2.764 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.478 -0.628 -4.325 1.00 0.00 C ATOM 100 CE1 HIS A 8 -2.020 -2.706 -3.795 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.916 -1.806 -4.755 1.00 0.00 N ATOM 0 H HIS A 8 -1.276 0.879 -0.717 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.005 2.010 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.723 -0.413 -1.145 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.639 0.272 -2.473 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.545 0.292 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.667 -3.726 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.488 -1.960 -5.668 1.00 0.00 H new ATOM 110 N ILE A 9 -4.248 3.277 -1.109 1.00 0.00 N ATOM 111 CA ILE A 9 -4.910 4.103 -0.109 1.00 0.00 C ATOM 112 C ILE A 9 -6.361 4.377 -0.493 1.00 0.00 C ATOM 113 O ILE A 9 -6.636 5.156 -1.404 1.00 0.00 O ATOM 114 CB ILE A 9 -4.181 5.447 0.084 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.680 5.217 0.259 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.752 6.193 1.281 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.890 5.386 -1.020 1.00 0.00 C ATOM 0 H ILE A 9 -4.365 3.602 -2.069 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.883 3.545 0.827 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.334 6.057 -0.806 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.299 5.913 1.007 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.517 4.211 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.227 7.140 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.813 6.385 1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.626 5.589 2.180 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.833 5.208 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.244 4.672 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.022 6.400 -1.398 1.00 0.00 H new ATOM 129 N GLY A 10 -7.285 3.730 0.210 1.00 0.00 N ATOM 130 CA GLY A 10 -8.697 3.918 -0.070 1.00 0.00 C ATOM 131 C GLY A 10 -9.347 4.905 0.881 1.00 0.00 C ATOM 132 O GLY A 10 -8.690 5.829 1.361 1.00 0.00 O ATOM 0 H GLY A 10 -7.081 3.079 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.818 4.271 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.210 2.959 -0.000 1.00 0.00 H new ATOM 136 N PRO A 11 -10.647 4.737 1.177 1.00 0.00 N ATOM 137 CA PRO A 11 -11.366 5.631 2.084 1.00 0.00 C ATOM 138 C PRO A 11 -10.985 5.405 3.541 1.00 0.00 C ATOM 139 O PRO A 11 -11.797 4.943 4.343 1.00 0.00 O ATOM 140 CB PRO A 11 -12.833 5.281 1.839 1.00 0.00 C ATOM 141 CG PRO A 11 -12.822 3.868 1.368 1.00 0.00 C ATOM 142 CD PRO A 11 -11.512 3.662 0.651 1.00 0.00 C ATOM 0 HA PRO A 11 -11.134 6.680 1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.421 5.388 2.750 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.277 5.941 1.094 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.916 3.179 2.208 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.663 3.675 0.702 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.094 2.676 0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.632 3.738 -0.430 1.00 0.00 H new ATOM 150 N GLY A 12 -9.738 5.723 3.871 1.00 0.00 N ATOM 151 CA GLY A 12 -9.255 5.538 5.225 1.00 0.00 C ATOM 152 C GLY A 12 -8.693 4.149 5.437 1.00 0.00 C ATOM 153 O GLY A 12 -8.665 3.644 6.559 1.00 0.00 O ATOM 0 H GLY A 12 -9.052 6.107 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.485 6.278 5.440 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.069 5.712 5.928 1.00 0.00 H new ATOM 157 N ARG A 13 -8.249 3.526 4.348 1.00 0.00 N ATOM 158 CA ARG A 13 -7.690 2.181 4.405 1.00 0.00 C ATOM 159 C ARG A 13 -6.178 2.214 4.201 1.00 0.00 C ATOM 160 O ARG A 13 -5.684 1.957 3.103 1.00 0.00 O ATOM 161 CB ARG A 13 -8.343 1.275 3.348 1.00 0.00 C ATOM 162 CG ARG A 13 -9.565 1.882 2.665 1.00 0.00 C ATOM 163 CD ARG A 13 -10.676 2.197 3.657 1.00 0.00 C ATOM 164 NE ARG A 13 -10.771 1.202 4.723 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.294 1.444 5.924 1.00 0.00 C ATOM 166 NH1 ARG A 13 -11.784 2.644 6.214 1.00 0.00 N ATOM 167 NH2 ARG A 13 -11.332 0.483 6.835 1.00 0.00 N ATOM 0 H ARG A 13 -8.266 3.934 3.413 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.900 1.773 5.394 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.601 1.031 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.635 0.337 3.821 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.274 2.795 2.145 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.939 1.191 1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.500 3.179 4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.627 2.250 3.128 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.415 0.265 4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.761 3.387 5.515 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.183 2.823 7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.961 -0.442 6.617 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.732 0.668 7.755 1.00 0.00 H new ATOM 181 N ALA A 14 -5.450 2.532 5.265 1.00 0.00 N ATOM 182 CA ALA A 14 -3.994 2.597 5.202 1.00 0.00 C ATOM 183 C ALA A 14 -3.404 1.256 4.777 1.00 0.00 C ATOM 184 O ALA A 14 -3.055 0.427 5.616 1.00 0.00 O ATOM 185 CB ALA A 14 -3.426 3.021 6.548 1.00 0.00 C ATOM 0 H ALA A 14 -5.843 2.749 6.181 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.720 3.340 4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.339 3.065 6.486 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.815 4.004 6.814 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.717 2.298 7.310 1.00 0.00 H new ATOM 191 N PHE A 15 -3.298 1.050 3.468 1.00 0.00 N ATOM 192 CA PHE A 15 -2.752 -0.192 2.933 1.00 0.00 C ATOM 193 C PHE A 15 -1.424 0.058 2.222 1.00 0.00 C ATOM 194 O PHE A 15 -1.298 -0.172 1.020 1.00 0.00 O ATOM 195 CB PHE A 15 -3.750 -0.838 1.969 1.00 0.00 C ATOM 196 CG PHE A 15 -4.881 -1.543 2.663 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.635 -2.387 3.734 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.190 -1.361 2.245 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.674 -3.038 4.374 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.232 -2.008 2.881 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.974 -2.847 3.948 1.00 0.00 C ATOM 0 H PHE A 15 -3.583 1.726 2.759 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.573 -0.871 3.767 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.159 -0.070 1.313 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.222 -1.551 1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.621 -2.538 4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.398 -0.706 1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.469 -3.695 5.206 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.247 -1.858 2.544 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.787 -3.352 4.448 1.00 0.00 H new ATOM 211 N TYR A 16 -0.438 0.530 2.977 1.00 0.00 N ATOM 212 CA TYR A 16 0.882 0.812 2.424 1.00 0.00 C ATOM 213 C TYR A 16 1.868 -0.295 2.782 1.00 0.00 C ATOM 214 O TYR A 16 2.242 -0.453 3.944 1.00 0.00 O ATOM 215 CB TYR A 16 1.393 2.160 2.941 1.00 0.00 C ATOM 216 CG TYR A 16 2.778 2.521 2.449 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.199 2.170 1.173 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.663 3.215 3.264 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.464 2.500 0.723 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.929 3.550 2.822 1.00 0.00 C ATOM 221 CZ TYR A 16 5.325 3.191 1.551 1.00 0.00 C ATOM 222 OH TYR A 16 6.585 3.523 1.108 1.00 0.00 O ATOM 0 H TYR A 16 -0.528 0.726 3.974 1.00 0.00 H new ATOM 0 HA TYR A 16 0.796 0.857 1.338 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.696 2.942 2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.399 2.141 4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.527 1.631 0.522 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.357 3.498 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.777 2.218 -0.272 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.605 4.090 3.469 1.00 0.00 H new ATOM 0 HH TYR A 16 7.062 4.008 1.813 1.00 0.00 H new ATOM 232 N THR A 17 2.284 -1.062 1.778 1.00 0.00 N ATOM 233 CA THR A 17 3.224 -2.155 1.993 1.00 0.00 C ATOM 234 C THR A 17 4.375 -2.094 0.992 1.00 0.00 C ATOM 235 O THR A 17 4.181 -2.298 -0.206 1.00 0.00 O ATOM 236 CB THR A 17 2.506 -3.502 1.882 1.00 0.00 C ATOM 237 OG1 THR A 17 1.363 -3.394 1.055 1.00 0.00 O ATOM 238 CG2 THR A 17 2.056 -4.049 3.219 1.00 0.00 C ATOM 0 H THR A 17 1.985 -0.946 0.810 1.00 0.00 H new ATOM 0 HA THR A 17 3.637 -2.052 2.997 1.00 0.00 H new ATOM 0 HB THR A 17 3.238 -4.187 1.454 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.832 -4.215 1.121 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.554 -5.005 3.071 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.923 -4.190 3.865 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.366 -3.346 3.686 1.00 0.00 H new ATOM 246 N THR A 18 5.572 -1.818 1.497 1.00 0.00 N ATOM 247 CA THR A 18 6.759 -1.733 0.655 1.00 0.00 C ATOM 248 C THR A 18 7.439 -3.094 0.540 1.00 0.00 C ATOM 249 O THR A 18 6.885 -4.112 0.953 1.00 0.00 O ATOM 250 CB THR A 18 7.738 -0.707 1.226 1.00 0.00 C ATOM 251 OG1 THR A 18 8.375 -1.213 2.385 1.00 0.00 O ATOM 252 CG2 THR A 18 7.077 0.603 1.601 1.00 0.00 C ATOM 0 H THR A 18 5.746 -1.649 2.488 1.00 0.00 H new ATOM 0 HA THR A 18 6.450 -1.415 -0.341 1.00 0.00 H new ATOM 0 HB THR A 18 8.459 -0.519 0.430 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.999 -0.543 2.735 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.826 1.287 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.616 1.044 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.313 0.422 2.356 1.00 0.00 H new