USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 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 7 HIS : no HD1:sc= -0.96 K(o=-0.96,f=-0.017) USER MOD Single : A 13 CYS SG : rot 180:sc= -0.579 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.971 -3.080 2.763 1.00 0.00 N ATOM 79 CA VAL A 6 -2.510 -1.728 3.023 1.00 0.00 C ATOM 80 C VAL A 6 -3.678 -0.802 3.345 1.00 0.00 C ATOM 81 O VAL A 6 -4.840 -1.194 3.232 1.00 0.00 O ATOM 82 CB VAL A 6 -1.714 -1.147 1.832 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.400 -0.558 2.319 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.462 -2.192 0.755 1.00 0.00 C ATOM 0 HA VAL A 6 -1.846 -1.789 3.885 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.317 -0.357 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.153 -0.152 1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.602 0.238 3.036 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.192 -1.337 2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.900 -1.743 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.890 -3.019 1.177 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.415 -2.564 0.379 1.00 0.00 H new ATOM 94 N HIS A 7 -3.361 0.418 3.757 1.00 0.00 N ATOM 95 CA HIS A 7 -4.373 1.419 4.073 1.00 0.00 C ATOM 96 C HIS A 7 -5.091 1.902 2.812 1.00 0.00 C ATOM 97 O HIS A 7 -6.301 1.732 2.675 1.00 0.00 O ATOM 98 CB HIS A 7 -3.722 2.599 4.803 1.00 0.00 C ATOM 99 CG HIS A 7 -4.641 3.753 5.061 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.620 3.749 6.030 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.721 4.953 4.451 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.264 4.900 6.000 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.737 5.648 5.051 1.00 0.00 N ATOM 0 H HIS A 7 -2.402 0.741 3.881 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.119 0.960 4.722 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.326 2.247 5.755 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.874 2.950 4.215 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.099 5.301 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.084 5.182 6.644 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.037 6.591 4.804 1.00 0.00 H new ATOM 112 N ARG A 8 -4.347 2.518 1.899 1.00 0.00 N ATOM 113 CA ARG A 8 -4.935 3.034 0.672 1.00 0.00 C ATOM 114 C ARG A 8 -5.118 1.912 -0.339 1.00 0.00 C ATOM 115 O ARG A 8 -4.367 0.942 -0.335 1.00 0.00 O ATOM 116 CB ARG A 8 -4.058 4.130 0.066 1.00 0.00 C ATOM 117 CG ARG A 8 -3.580 5.150 1.072 1.00 0.00 C ATOM 118 CD ARG A 8 -3.234 6.463 0.410 1.00 0.00 C ATOM 119 NE ARG A 8 -2.229 6.324 -0.641 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.996 7.261 -1.557 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.724 8.370 -1.562 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.039 7.098 -2.462 1.00 0.00 N ATOM 0 H ARG A 8 -3.342 2.671 1.986 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.908 3.460 0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.193 3.669 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.619 4.640 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.354 5.313 1.822 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.705 4.764 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.138 6.899 -0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.869 7.159 1.165 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.678 5.466 -0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.458 8.501 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.550 9.091 -2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.474 6.249 -2.460 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.868 7.822 -3.160 1.00 0.00 H new ATOM 136 N PRO A 9 -6.120 2.034 -1.215 1.00 0.00 N ATOM 137 CA PRO A 9 -6.385 1.056 -2.253 1.00 0.00 C ATOM 138 C PRO A 9 -5.675 1.406 -3.559 1.00 0.00 C ATOM 139 O PRO A 9 -5.756 0.674 -4.545 1.00 0.00 O ATOM 140 CB PRO A 9 -7.900 1.160 -2.411 1.00 0.00 C ATOM 141 CG PRO A 9 -8.237 2.579 -2.076 1.00 0.00 C ATOM 142 CD PRO A 9 -7.091 3.137 -1.259 1.00 0.00 C ATOM 0 HA PRO A 9 -6.030 0.056 -2.003 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.207 0.912 -3.427 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.413 0.466 -1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.381 3.164 -2.984 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.169 2.629 -1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.665 4.026 -1.723 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.416 3.424 -0.259 1.00 0.00 H new ATOM 150 N ASP A 10 -4.975 2.534 -3.547 1.00 0.00 N ATOM 151 CA ASP A 10 -4.296 3.043 -4.733 1.00 0.00 C ATOM 152 C ASP A 10 -2.795 2.799 -4.648 1.00 0.00 C ATOM 153 O ASP A 10 -2.109 2.716 -5.662 1.00 0.00 O ATOM 154 CB ASP A 10 -4.573 4.543 -4.884 1.00 0.00 C ATOM 155 CG ASP A 10 -3.845 5.162 -6.060 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.266 4.926 -7.212 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.872 5.908 -5.832 1.00 0.00 O ATOM 0 H ASP A 10 -4.862 3.119 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.680 2.512 -5.604 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.645 4.699 -5.004 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.277 5.056 -3.969 1.00 0.00 H new ATOM 162 N TRP A 11 -2.292 2.656 -3.429 1.00 0.00 N ATOM 163 CA TRP A 11 -0.858 2.543 -3.218 1.00 0.00 C ATOM 164 C TRP A 11 -0.454 1.083 -2.950 1.00 0.00 C ATOM 165 O TRP A 11 -1.313 0.242 -2.677 1.00 0.00 O ATOM 166 CB TRP A 11 -0.426 3.500 -2.084 1.00 0.00 C ATOM 167 CG TRP A 11 -0.748 3.072 -0.682 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.432 1.969 -0.267 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.387 3.783 0.504 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.516 1.953 1.094 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.877 3.052 1.595 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.310 4.970 0.750 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.696 3.463 2.909 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.490 5.376 2.055 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.011 4.624 3.119 1.00 0.00 C ATOM 0 H TRP A 11 -2.852 2.616 -2.578 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.331 2.842 -4.124 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.652 3.648 -2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.893 4.469 -2.260 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.847 1.217 -0.921 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.982 1.235 1.649 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.700 5.558 -0.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.083 2.885 3.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.027 6.291 2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.147 4.969 4.130 1.00 0.00 H new ATOM 186 N PRO A 12 0.851 0.756 -3.054 1.00 0.00 N ATOM 187 CA PRO A 12 1.355 -0.598 -2.786 1.00 0.00 C ATOM 188 C PRO A 12 1.475 -0.885 -1.291 1.00 0.00 C ATOM 189 O PRO A 12 0.983 -0.126 -0.464 1.00 0.00 O ATOM 190 CB PRO A 12 2.742 -0.576 -3.424 1.00 0.00 C ATOM 191 CG PRO A 12 3.178 0.838 -3.289 1.00 0.00 C ATOM 192 CD PRO A 12 1.936 1.671 -3.447 1.00 0.00 C ATOM 0 HA PRO A 12 0.691 -1.369 -3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.426 -1.255 -2.915 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.706 -0.884 -4.469 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.644 1.012 -2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.918 1.092 -4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.964 2.556 -2.811 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.815 2.019 -4.473 1.00 0.00 H new ATOM 200 N CYS A 13 2.152 -1.973 -0.946 1.00 0.00 N ATOM 201 CA CYS A 13 2.336 -2.343 0.452 1.00 0.00 C ATOM 202 C CYS A 13 3.640 -1.773 1.003 1.00 0.00 C ATOM 203 O CYS A 13 4.011 -2.036 2.146 1.00 0.00 O ATOM 204 CB CYS A 13 2.347 -3.858 0.596 1.00 0.00 C ATOM 205 SG CYS A 13 3.758 -4.652 -0.242 1.00 0.00 S ATOM 0 H CYS A 13 2.582 -2.614 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 13 1.505 -1.927 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.371 -4.115 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.419 -4.261 0.191 1.00 0.00 H new ATOM 0 HG CYS A 13 3.696 -5.939 -0.071 1.00 0.00 H new ATOM 210 N TRP A 14 4.328 -0.987 0.187 1.00 0.00 N ATOM 211 CA TRP A 14 5.655 -0.500 0.542 1.00 0.00 C ATOM 212 C TRP A 14 5.799 1.001 0.298 1.00 0.00 C ATOM 213 O TRP A 14 6.260 1.719 1.178 1.00 0.00 O ATOM 214 CB TRP A 14 6.717 -1.284 -0.239 1.00 0.00 C ATOM 215 CG TRP A 14 6.412 -1.420 -1.703 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.667 -2.394 -2.289 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.830 -0.547 -2.755 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.604 -2.190 -3.642 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.305 -1.058 -3.954 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.594 0.617 -2.799 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.521 -0.442 -5.182 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.805 1.231 -4.011 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.270 0.702 -5.190 1.00 0.00 C ATOM 0 H TRP A 14 3.991 -0.673 -0.723 1.00 0.00 H new ATOM 0 HA TRP A 14 5.800 -0.661 1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.681 -0.788 -0.122 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.815 -2.278 0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.193 -3.210 -1.764 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.114 -2.786 -4.309 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.014 1.031 -1.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.113 -0.851 -6.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.393 2.136 -4.053 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.452 1.208 -6.127 1.00 0.00 H new ATOM 234 N TYR A 15 5.386 1.443 -0.900 1.00 0.00 N ATOM 235 CA TYR A 15 5.411 2.859 -1.329 1.00 0.00 C ATOM 236 C TYR A 15 6.652 3.615 -0.852 1.00 0.00 C ATOM 237 O TYR A 15 6.673 4.202 0.229 1.00 0.00 O ATOM 238 CB TYR A 15 4.131 3.599 -0.913 1.00 0.00 C ATOM 239 CG TYR A 15 3.640 3.232 0.466 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.021 3.955 1.590 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.819 2.133 0.640 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.592 3.589 2.845 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.384 1.762 1.886 1.00 0.00 C ATOM 244 CZ TYR A 15 2.772 2.492 2.990 1.00 0.00 C ATOM 245 OH TYR A 15 2.335 2.124 4.239 1.00 0.00 O ATOM 0 H TYR A 15 5.017 0.817 -1.616 1.00 0.00 H new ATOM 0 HA TYR A 15 5.459 2.835 -2.418 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.314 4.673 -0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.346 3.384 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.663 4.816 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.515 1.557 -0.221 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.896 4.158 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.741 0.902 2.003 1.00 0.00 H new ATOM 0 HH TYR A 15 1.765 1.331 4.165 1.00 0.00 H new