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 Single : A 8 HIS : no HE2:sc= -3.08 K(o=-3.1,f=-3.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.57 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.723 -1.876 -3.728 1.00 0.00 N ATOM 50 CA ARG A 6 2.420 -1.380 -4.150 1.00 0.00 C ATOM 51 C ARG A 6 1.878 -0.369 -3.145 1.00 0.00 C ATOM 52 O ARG A 6 1.643 -0.699 -1.983 1.00 0.00 O ATOM 53 CB ARG A 6 1.437 -2.539 -4.313 1.00 0.00 C ATOM 54 CG ARG A 6 1.419 -3.124 -5.717 1.00 0.00 C ATOM 55 CD ARG A 6 0.132 -2.779 -6.450 1.00 0.00 C ATOM 56 NE ARG A 6 -0.205 -1.363 -6.327 1.00 0.00 N ATOM 57 CZ ARG A 6 0.437 -0.390 -6.969 1.00 0.00 C ATOM 58 NH1 ARG A 6 1.449 -0.674 -7.778 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.065 0.872 -6.801 1.00 0.00 N ATOM 0 HA ARG A 6 2.539 -0.882 -5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.693 -3.325 -3.603 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.435 -2.194 -4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.272 -2.746 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.528 -4.207 -5.662 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.235 -3.037 -7.504 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.684 -3.382 -6.052 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.978 -1.105 -5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.739 -1.643 -7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.937 0.076 -8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.713 1.096 -6.180 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.557 1.618 -7.293 1.00 0.00 H new ATOM 73 N ILE A 7 1.686 0.865 -3.600 1.00 0.00 N ATOM 74 CA ILE A 7 1.177 1.926 -2.738 1.00 0.00 C ATOM 75 C ILE A 7 -0.224 2.354 -3.160 1.00 0.00 C ATOM 76 O ILE A 7 -0.410 2.948 -4.223 1.00 0.00 O ATOM 77 CB ILE A 7 2.103 3.161 -2.756 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.570 2.731 -2.816 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.849 4.029 -1.532 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.065 2.474 -4.224 1.00 0.00 C ATOM 0 H ILE A 7 1.875 1.155 -4.560 1.00 0.00 H new ATOM 0 HA ILE A 7 1.143 1.520 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 7 1.882 3.747 -3.648 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.186 3.504 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.700 1.826 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.509 4.896 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.811 4.362 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.045 3.451 -0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.112 2.173 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.473 1.680 -4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.967 3.384 -4.816 1.00 0.00 H new ATOM 92 N HIS A 8 -1.207 2.055 -2.317 1.00 0.00 N ATOM 93 CA HIS A 8 -2.592 2.414 -2.598 1.00 0.00 C ATOM 94 C HIS A 8 -3.364 2.648 -1.305 1.00 0.00 C ATOM 95 O HIS A 8 -3.579 1.723 -0.522 1.00 0.00 O ATOM 96 CB HIS A 8 -3.272 1.319 -3.425 1.00 0.00 C ATOM 97 CG HIS A 8 -2.964 -0.070 -2.959 1.00 0.00 C ATOM 98 ND1 HIS A 8 -1.774 -0.710 -3.235 1.00 0.00 N ATOM 99 CD2 HIS A 8 -3.699 -0.946 -2.234 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.792 -1.919 -2.702 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.949 -2.087 -2.089 1.00 0.00 N ATOM 0 H HIS A 8 -1.070 1.565 -1.433 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.591 3.340 -3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.351 1.471 -3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.965 1.419 -4.466 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.000 -0.312 -3.768 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.691 -0.778 -1.842 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.995 -2.646 -2.758 1.00 0.00 H new ATOM 110 N ILE A 9 -3.782 3.891 -1.087 1.00 0.00 N ATOM 111 CA ILE A 9 -4.533 4.246 0.112 1.00 0.00 C ATOM 112 C ILE A 9 -5.900 4.817 -0.247 1.00 0.00 C ATOM 113 O ILE A 9 -6.039 5.558 -1.220 1.00 0.00 O ATOM 114 CB ILE A 9 -3.771 5.271 0.973 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.328 4.815 1.194 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.479 5.473 2.305 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.364 5.337 0.151 1.00 0.00 C ATOM 0 H ILE A 9 -3.613 4.669 -1.725 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.663 3.329 0.686 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.752 6.224 0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.998 5.144 2.179 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.296 3.725 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.929 6.200 2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.490 5.840 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.526 4.524 2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.360 4.974 0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.670 4.986 -0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.367 6.427 0.165 1.00 0.00 H new ATOM 129 N GLY A 10 -6.907 4.467 0.546 1.00 0.00 N ATOM 130 CA GLY A 10 -8.252 4.952 0.298 1.00 0.00 C ATOM 131 C GLY A 10 -8.932 5.442 1.562 1.00 0.00 C ATOM 132 O GLY A 10 -8.273 5.981 2.451 1.00 0.00 O ATOM 0 H GLY A 10 -6.815 3.855 1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.215 5.763 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.847 4.154 -0.145 1.00 0.00 H new ATOM 136 N PRO A 11 -10.261 5.268 1.672 1.00 0.00 N ATOM 137 CA PRO A 11 -11.024 5.701 2.850 1.00 0.00 C ATOM 138 C PRO A 11 -10.608 4.948 4.111 1.00 0.00 C ATOM 139 O PRO A 11 -11.363 4.130 4.638 1.00 0.00 O ATOM 140 CB PRO A 11 -12.480 5.372 2.486 1.00 0.00 C ATOM 141 CG PRO A 11 -12.483 5.179 1.007 1.00 0.00 C ATOM 142 CD PRO A 11 -11.125 4.642 0.662 1.00 0.00 C ATOM 0 HA PRO A 11 -10.860 6.755 3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.820 4.473 3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.151 6.180 2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.267 4.484 0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.674 6.119 0.490 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.093 3.554 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.827 4.915 -0.350 1.00 0.00 H new ATOM 150 N GLY A 12 -9.400 5.225 4.587 1.00 0.00 N ATOM 151 CA GLY A 12 -8.905 4.559 5.776 1.00 0.00 C ATOM 152 C GLY A 12 -8.536 3.114 5.508 1.00 0.00 C ATOM 153 O GLY A 12 -8.563 2.280 6.413 1.00 0.00 O ATOM 0 H GLY A 12 -8.756 5.898 4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.032 5.092 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.665 4.600 6.557 1.00 0.00 H new ATOM 157 N ARG A 13 -8.188 2.819 4.258 1.00 0.00 N ATOM 158 CA ARG A 13 -7.807 1.465 3.867 1.00 0.00 C ATOM 159 C ARG A 13 -6.293 1.358 3.713 1.00 0.00 C ATOM 160 O ARG A 13 -5.773 1.292 2.600 1.00 0.00 O ATOM 161 CB ARG A 13 -8.503 1.048 2.559 1.00 0.00 C ATOM 162 CG ARG A 13 -9.536 2.043 2.046 1.00 0.00 C ATOM 163 CD ARG A 13 -10.774 2.075 2.928 1.00 0.00 C ATOM 164 NE ARG A 13 -11.648 0.927 2.685 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.561 -0.230 3.342 1.00 0.00 C ATOM 166 NH1 ARG A 13 -10.647 -0.401 4.289 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.393 -1.219 3.049 1.00 0.00 N ATOM 0 H ARG A 13 -8.162 3.500 3.499 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.130 0.787 4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.745 0.902 1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.990 0.085 2.713 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.093 3.038 2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.822 1.778 1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.473 2.087 3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.326 2.997 2.745 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.368 1.017 1.969 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.004 0.356 4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.588 -1.290 4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.098 -1.094 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.329 -2.105 3.550 1.00 0.00 H new ATOM 181 N ALA A 14 -5.591 1.345 4.841 1.00 0.00 N ATOM 182 CA ALA A 14 -4.136 1.251 4.837 1.00 0.00 C ATOM 183 C ALA A 14 -3.663 0.008 4.089 1.00 0.00 C ATOM 184 O ALA A 14 -3.607 -1.084 4.652 1.00 0.00 O ATOM 185 CB ALA A 14 -3.606 1.245 6.263 1.00 0.00 C ATOM 0 H ALA A 14 -6.007 1.398 5.771 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.743 2.124 4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.518 1.174 6.247 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.902 2.166 6.765 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.017 0.390 6.800 1.00 0.00 H new ATOM 191 N PHE A 15 -3.321 0.185 2.817 1.00 0.00 N ATOM 192 CA PHE A 15 -2.849 -0.920 1.990 1.00 0.00 C ATOM 193 C PHE A 15 -1.513 -0.576 1.339 1.00 0.00 C ATOM 194 O PHE A 15 -1.211 -1.031 0.236 1.00 0.00 O ATOM 195 CB PHE A 15 -3.882 -1.260 0.916 1.00 0.00 C ATOM 196 CG PHE A 15 -5.108 -1.940 1.456 1.00 0.00 C ATOM 197 CD1 PHE A 15 -5.009 -3.157 2.110 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.359 -1.361 1.308 1.00 0.00 C ATOM 199 CE1 PHE A 15 -6.135 -3.786 2.607 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.489 -1.985 1.804 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.377 -3.200 2.454 1.00 0.00 C ATOM 0 H PHE A 15 -3.362 1.084 2.336 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.708 -1.789 2.633 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.179 -0.343 0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.419 -1.904 0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.041 -3.620 2.233 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.452 -0.413 0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.044 -4.735 3.115 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.458 -1.524 1.684 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.258 -3.690 2.841 1.00 0.00 H new ATOM 211 N TYR A 16 -0.717 0.230 2.034 1.00 0.00 N ATOM 212 CA TYR A 16 0.590 0.641 1.533 1.00 0.00 C ATOM 213 C TYR A 16 1.687 -0.262 2.093 1.00 0.00 C ATOM 214 O TYR A 16 1.871 -0.352 3.306 1.00 0.00 O ATOM 215 CB TYR A 16 0.853 2.106 1.905 1.00 0.00 C ATOM 216 CG TYR A 16 2.310 2.515 1.853 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.055 2.367 0.690 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.937 3.053 2.971 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.385 2.743 0.643 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.266 3.431 2.931 1.00 0.00 C ATOM 221 CZ TYR A 16 4.985 3.274 1.766 1.00 0.00 C ATOM 222 OH TYR A 16 6.309 3.650 1.724 1.00 0.00 O ATOM 0 H TYR A 16 -0.955 0.613 2.949 1.00 0.00 H new ATOM 0 HA TYR A 16 0.597 0.548 0.447 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.285 2.747 1.231 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.474 2.286 2.911 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.588 1.952 -0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.377 3.178 3.886 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.951 2.622 -0.269 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.738 3.847 3.808 1.00 0.00 H new ATOM 0 HH TYR A 16 6.576 4.006 2.597 1.00 0.00 H new ATOM 232 N THR A 17 2.411 -0.933 1.201 1.00 0.00 N ATOM 233 CA THR A 17 3.485 -1.831 1.610 1.00 0.00 C ATOM 234 C THR A 17 4.692 -1.700 0.686 1.00 0.00 C ATOM 235 O THR A 17 4.559 -1.748 -0.538 1.00 0.00 O ATOM 236 CB THR A 17 2.992 -3.278 1.622 1.00 0.00 C ATOM 237 OG1 THR A 17 3.995 -4.145 2.118 1.00 0.00 O ATOM 238 CG2 THR A 17 2.583 -3.783 0.255 1.00 0.00 C ATOM 0 H THR A 17 2.273 -0.872 0.192 1.00 0.00 H new ATOM 0 HA THR A 17 3.792 -1.550 2.617 1.00 0.00 H new ATOM 0 HB THR A 17 2.114 -3.278 2.269 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.660 -5.066 2.119 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.244 -4.816 0.335 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.774 -3.164 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.436 -3.733 -0.422 1.00 0.00 H new ATOM 246 N THR A 18 5.869 -1.535 1.281 1.00 0.00 N ATOM 247 CA THR A 18 7.102 -1.398 0.515 1.00 0.00 C ATOM 248 C THR A 18 7.991 -2.624 0.690 1.00 0.00 C ATOM 249 O THR A 18 8.104 -3.455 -0.212 1.00 0.00 O ATOM 250 CB THR A 18 7.856 -0.138 0.945 1.00 0.00 C ATOM 251 OG1 THR A 18 8.234 -0.219 2.308 1.00 0.00 O ATOM 252 CG2 THR A 18 7.051 1.130 0.767 1.00 0.00 C ATOM 0 H THR A 18 5.995 -1.493 2.292 1.00 0.00 H new ATOM 0 HA THR A 18 6.838 -1.313 -0.539 1.00 0.00 H new ATOM 0 HB THR A 18 8.730 -0.089 0.296 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.716 0.595 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.644 1.986 1.091 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.786 1.248 -0.284 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.142 1.071 1.366 1.00 0.00 H new