USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 18:sc= 0.0449 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.428 X(o=-0.43,f=-0.0038) USER MOD Single : A 16 THR OG1 : rot -130:sc= -0.58 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.234 -7.413 -5.090 1.00 34.20 N ATOM 83 CA ARG A 5 4.638 -7.596 -6.408 1.00 34.52 C ATOM 84 C ARG A 5 5.563 -7.069 -7.501 1.00 35.21 C ATOM 85 O ARG A 5 5.631 -7.630 -8.595 1.00 35.32 O ATOM 86 CB ARG A 5 3.285 -6.886 -6.483 1.00 0.33 C ATOM 87 CG ARG A 5 2.619 -6.986 -7.845 1.00 72.21 C ATOM 88 CD ARG A 5 2.237 -8.421 -8.174 1.00 64.03 C ATOM 89 NE ARG A 5 1.111 -8.886 -7.370 1.00 34.11 N ATOM 90 CZ ARG A 5 0.427 -9.994 -7.633 1.00 65.44 C ATOM 91 NH1 ARG A 5 0.755 -10.748 -8.674 1.00 43.52 N ATOM 92 NH2 ARG A 5 -0.586 -10.352 -6.855 1.00 3.33 N ATOM 0 HA ARG A 5 4.489 -8.664 -6.566 1.00 34.52 H new ATOM 0 HB2 ARG A 5 2.620 -7.310 -5.731 1.00 0.33 H new ATOM 0 HB3 ARG A 5 3.422 -5.834 -6.231 1.00 0.33 H new ATOM 0 HG2 ARG A 5 1.728 -6.358 -7.863 1.00 72.21 H new ATOM 0 HG3 ARG A 5 3.294 -6.603 -8.610 1.00 72.21 H new ATOM 0 HD2 ARG A 5 1.982 -8.495 -9.231 1.00 64.03 H new ATOM 0 HD3 ARG A 5 3.095 -9.072 -8.007 1.00 64.03 H new ATOM 0 HE ARG A 5 0.834 -8.329 -6.561 1.00 34.11 H new ATOM 0 HH11 ARG A 5 1.534 -10.477 -9.274 1.00 43.52 H new ATOM 0 HH12 ARG A 5 0.228 -11.598 -8.874 1.00 43.52 H new ATOM 0 HH21 ARG A 5 -0.841 -9.776 -6.053 1.00 3.33 H new ATOM 0 HH22 ARG A 5 -1.110 -11.203 -7.059 1.00 3.33 H new ATOM 106 N TYR A 6 6.272 -5.988 -7.197 1.00 70.04 N ATOM 107 CA TYR A 6 7.191 -5.383 -8.155 1.00 35.14 C ATOM 108 C TYR A 6 8.353 -6.322 -8.463 1.00 31.15 C ATOM 109 O TYR A 6 8.925 -6.284 -9.553 1.00 24.35 O ATOM 110 CB TYR A 6 7.723 -4.055 -7.613 1.00 72.23 C ATOM 111 CG TYR A 6 6.650 -3.008 -7.416 1.00 60.02 C ATOM 112 CD1 TYR A 6 5.716 -2.747 -8.411 1.00 51.41 C ATOM 113 CD2 TYR A 6 6.571 -2.280 -6.236 1.00 11.52 C ATOM 114 CE1 TYR A 6 4.734 -1.790 -8.236 1.00 23.41 C ATOM 115 CE2 TYR A 6 5.592 -1.323 -6.051 1.00 50.43 C ATOM 116 CZ TYR A 6 4.676 -1.081 -7.054 1.00 62.52 C ATOM 117 OH TYR A 6 3.700 -0.128 -6.875 1.00 3.02 O ATOM 0 H TYR A 6 6.229 -5.513 -6.296 1.00 70.04 H new ATOM 0 HA TYR A 6 6.643 -5.198 -9.079 1.00 35.14 H new ATOM 0 HB2 TYR A 6 8.223 -4.235 -6.661 1.00 72.23 H new ATOM 0 HB3 TYR A 6 8.475 -3.667 -8.300 1.00 72.23 H new ATOM 0 HD1 TYR A 6 5.758 -3.301 -9.337 1.00 51.41 H new ATOM 0 HD2 TYR A 6 7.287 -2.465 -5.449 1.00 11.52 H new ATOM 0 HE1 TYR A 6 4.016 -1.598 -9.020 1.00 23.41 H new ATOM 0 HE2 TYR A 6 5.544 -0.767 -5.126 1.00 50.43 H new ATOM 0 HH TYR A 6 3.798 0.278 -5.989 1.00 3.02 H new ATOM 127 N LEU A 7 8.696 -7.165 -7.495 1.00 0.12 N ATOM 128 CA LEU A 7 9.790 -8.116 -7.661 1.00 13.14 C ATOM 129 C LEU A 7 9.350 -9.310 -8.502 1.00 3.02 C ATOM 130 O LEU A 7 10.138 -9.867 -9.266 1.00 50.14 O ATOM 131 CB LEU A 7 10.287 -8.595 -6.295 1.00 52.34 C ATOM 132 CG LEU A 7 11.388 -7.753 -5.649 1.00 70.22 C ATOM 133 CD1 LEU A 7 12.689 -7.889 -6.425 1.00 73.24 C ATOM 134 CD2 LEU A 7 10.965 -6.294 -5.566 1.00 15.02 C ATOM 0 H LEU A 7 8.233 -7.209 -6.587 1.00 0.12 H new ATOM 0 HA LEU A 7 10.604 -7.610 -8.180 1.00 13.14 H new ATOM 0 HB2 LEU A 7 9.437 -8.631 -5.613 1.00 52.34 H new ATOM 0 HB3 LEU A 7 10.653 -9.616 -6.401 1.00 52.34 H new ATOM 0 HG LEU A 7 11.553 -8.121 -4.636 1.00 70.22 H new ATOM 0 HD11 LEU A 7 13.461 -7.283 -5.951 1.00 73.24 H new ATOM 0 HD12 LEU A 7 13.001 -8.933 -6.432 1.00 73.24 H new ATOM 0 HD13 LEU A 7 12.539 -7.548 -7.449 1.00 73.24 H new ATOM 0 HD21 LEU A 7 11.761 -5.710 -5.104 1.00 15.02 H new ATOM 0 HD22 LEU A 7 10.772 -5.914 -6.569 1.00 15.02 H new ATOM 0 HD23 LEU A 7 10.059 -6.211 -4.966 1.00 15.02 H new ATOM 146 N SER A 8 8.087 -9.697 -8.357 1.00 12.43 N ATOM 147 CA SER A 8 7.543 -10.826 -9.102 1.00 15.40 C ATOM 148 C SER A 8 7.238 -10.429 -10.543 1.00 52.13 C ATOM 149 O SER A 8 7.614 -11.128 -11.485 1.00 12.34 O ATOM 150 CB SER A 8 6.273 -11.346 -8.425 1.00 62.42 C ATOM 151 OG SER A 8 5.455 -10.277 -7.984 1.00 1.22 O ATOM 0 H SER A 8 7.421 -9.245 -7.730 1.00 12.43 H new ATOM 0 HA SER A 8 8.292 -11.618 -9.112 1.00 15.40 H new ATOM 0 HB2 SER A 8 5.715 -11.971 -9.123 1.00 62.42 H new ATOM 0 HB3 SER A 8 6.541 -11.976 -7.577 1.00 62.42 H new ATOM 0 HG SER A 8 5.722 -9.451 -8.439 1.00 1.22 H new ATOM 157 N VAL A 9 6.553 -9.301 -10.708 1.00 63.30 N ATOM 158 CA VAL A 9 6.198 -8.809 -12.034 1.00 20.43 C ATOM 159 C VAL A 9 7.433 -8.667 -12.916 1.00 41.51 C ATOM 160 O VAL A 9 7.364 -8.842 -14.133 1.00 32.23 O ATOM 161 CB VAL A 9 5.478 -7.450 -11.954 1.00 32.34 C ATOM 162 CG1 VAL A 9 4.199 -7.571 -11.139 1.00 53.34 C ATOM 163 CG2 VAL A 9 6.399 -6.394 -11.362 1.00 52.10 C ATOM 0 H VAL A 9 6.233 -8.711 -9.940 1.00 63.30 H new ATOM 0 HA VAL A 9 5.524 -9.543 -12.474 1.00 20.43 H new ATOM 0 HB VAL A 9 5.209 -7.140 -12.964 1.00 32.34 H new ATOM 0 HG11 VAL A 9 3.704 -6.601 -11.093 1.00 53.34 H new ATOM 0 HG12 VAL A 9 3.535 -8.296 -11.610 1.00 53.34 H new ATOM 0 HG13 VAL A 9 4.441 -7.903 -10.129 1.00 53.34 H new ATOM 0 HG21 VAL A 9 5.874 -5.440 -11.313 1.00 52.10 H new ATOM 0 HG22 VAL A 9 6.700 -6.695 -10.358 1.00 52.10 H new ATOM 0 HG23 VAL A 9 7.284 -6.289 -11.990 1.00 52.10 H new ATOM 173 N PHE A 10 8.564 -8.347 -12.295 1.00 35.01 N ATOM 174 CA PHE A 10 9.815 -8.180 -13.024 1.00 5.13 C ATOM 175 C PHE A 10 10.308 -9.516 -13.572 1.00 42.10 C ATOM 176 O PHE A 10 11.013 -9.564 -14.580 1.00 72.05 O ATOM 177 CB PHE A 10 10.881 -7.565 -12.114 1.00 43.34 C ATOM 178 CG PHE A 10 12.102 -7.096 -12.854 1.00 20.24 C ATOM 179 CD1 PHE A 10 11.984 -6.274 -13.963 1.00 35.51 C ATOM 180 CD2 PHE A 10 13.368 -7.477 -12.439 1.00 30.12 C ATOM 181 CE1 PHE A 10 13.105 -5.843 -14.645 1.00 42.32 C ATOM 182 CE2 PHE A 10 14.493 -7.048 -13.117 1.00 24.00 C ATOM 183 CZ PHE A 10 14.362 -6.229 -14.221 1.00 53.11 C ATOM 0 H PHE A 10 8.639 -8.198 -11.289 1.00 35.01 H new ATOM 0 HA PHE A 10 9.631 -7.509 -13.863 1.00 5.13 H new ATOM 0 HB2 PHE A 10 10.446 -6.723 -11.576 1.00 43.34 H new ATOM 0 HB3 PHE A 10 11.179 -8.301 -11.367 1.00 43.34 H new ATOM 0 HD1 PHE A 10 11.004 -5.967 -14.298 1.00 35.51 H new ATOM 0 HD2 PHE A 10 13.477 -8.117 -11.576 1.00 30.12 H new ATOM 0 HE1 PHE A 10 12.999 -5.204 -15.510 1.00 42.32 H new ATOM 0 HE2 PHE A 10 15.474 -7.353 -12.784 1.00 24.00 H new ATOM 0 HZ PHE A 10 15.240 -5.891 -14.752 1.00 53.11 H new ATOM 193 N PHE A 11 9.933 -10.599 -12.900 1.00 34.10 N ATOM 194 CA PHE A 11 10.337 -11.936 -13.318 1.00 32.41 C ATOM 195 C PHE A 11 9.330 -12.527 -14.301 1.00 0.40 C ATOM 196 O PHE A 11 9.708 -13.146 -15.295 1.00 74.35 O ATOM 197 CB PHE A 11 10.476 -12.854 -12.101 1.00 44.42 C ATOM 198 CG PHE A 11 11.832 -12.794 -11.458 1.00 24.10 C ATOM 199 CD1 PHE A 11 12.446 -11.576 -11.215 1.00 54.30 C ATOM 200 CD2 PHE A 11 12.494 -13.957 -11.097 1.00 0.32 C ATOM 201 CE1 PHE A 11 13.693 -11.517 -10.623 1.00 23.31 C ATOM 202 CE2 PHE A 11 13.741 -13.905 -10.504 1.00 44.51 C ATOM 203 CZ PHE A 11 14.342 -12.683 -10.268 1.00 24.50 C ATOM 0 H PHE A 11 9.350 -10.577 -12.063 1.00 34.10 H new ATOM 0 HA PHE A 11 11.303 -11.856 -13.818 1.00 32.41 H new ATOM 0 HB2 PHE A 11 9.720 -12.583 -11.363 1.00 44.42 H new ATOM 0 HB3 PHE A 11 10.272 -13.881 -12.405 1.00 44.42 H new ATOM 0 HD1 PHE A 11 11.943 -10.661 -11.492 1.00 54.30 H new ATOM 0 HD2 PHE A 11 12.030 -14.915 -11.281 1.00 0.32 H new ATOM 0 HE1 PHE A 11 14.159 -10.561 -10.438 1.00 23.31 H new ATOM 0 HE2 PHE A 11 14.245 -14.818 -10.225 1.00 44.51 H new ATOM 0 HZ PHE A 11 15.318 -12.640 -9.807 1.00 24.50 H new ATOM 213 N ARG A 12 8.047 -12.330 -14.015 1.00 3.24 N ATOM 214 CA ARG A 12 6.986 -12.844 -14.872 1.00 14.55 C ATOM 215 C ARG A 12 7.160 -12.353 -16.306 1.00 35.10 C ATOM 216 O ARG A 12 6.725 -13.007 -17.254 1.00 53.23 O ATOM 217 CB ARG A 12 5.618 -12.415 -14.337 1.00 74.22 C ATOM 218 CG ARG A 12 5.355 -12.862 -12.908 1.00 52.23 C ATOM 219 CD ARG A 12 3.964 -13.458 -12.758 1.00 11.22 C ATOM 220 NE ARG A 12 3.628 -13.718 -11.360 1.00 41.35 N ATOM 221 CZ ARG A 12 4.173 -14.694 -10.643 1.00 1.31 C ATOM 222 NH1 ARG A 12 5.076 -15.497 -11.188 1.00 74.43 N ATOM 223 NH2 ARG A 12 3.816 -14.867 -9.377 1.00 31.02 N ATOM 0 H ARG A 12 7.718 -11.818 -13.197 1.00 3.24 H new ATOM 0 HA ARG A 12 7.045 -13.932 -14.869 1.00 14.55 H new ATOM 0 HB2 ARG A 12 5.541 -11.329 -14.389 1.00 74.22 H new ATOM 0 HB3 ARG A 12 4.841 -12.821 -14.984 1.00 74.22 H new ATOM 0 HG2 ARG A 12 6.102 -13.599 -12.613 1.00 52.23 H new ATOM 0 HG3 ARG A 12 5.463 -12.012 -12.234 1.00 52.23 H new ATOM 0 HD2 ARG A 12 3.229 -12.776 -13.187 1.00 11.22 H new ATOM 0 HD3 ARG A 12 3.905 -14.388 -13.324 1.00 11.22 H new ATOM 0 HE ARG A 12 2.937 -13.117 -10.910 1.00 41.35 H new ATOM 0 HH11 ARG A 12 5.354 -15.366 -12.161 1.00 74.43 H new ATOM 0 HH12 ARG A 12 5.493 -16.246 -10.635 1.00 74.43 H new ATOM 0 HH21 ARG A 12 3.123 -14.250 -8.954 1.00 31.02 H new ATOM 0 HH22 ARG A 12 4.235 -15.617 -8.827 1.00 31.02 H new ATOM 237 N LYS A 13 7.798 -11.198 -16.457 1.00 51.34 N ATOM 238 CA LYS A 13 8.031 -10.619 -17.775 1.00 52.31 C ATOM 239 C LYS A 13 8.729 -11.617 -18.693 1.00 20.44 C ATOM 240 O LYS A 13 8.216 -11.960 -19.759 1.00 4.14 O ATOM 241 CB LYS A 13 8.872 -9.346 -17.654 1.00 65.32 C ATOM 242 CG LYS A 13 8.941 -8.538 -18.938 1.00 70.04 C ATOM 243 CD LYS A 13 7.757 -7.594 -19.067 1.00 5.32 C ATOM 244 CE LYS A 13 7.914 -6.378 -18.166 1.00 31.42 C ATOM 245 NZ LYS A 13 8.770 -5.332 -18.790 1.00 4.04 N ATOM 0 H LYS A 13 8.163 -10.644 -15.683 1.00 51.34 H new ATOM 0 HA LYS A 13 7.064 -10.368 -18.210 1.00 52.31 H new ATOM 0 HB2 LYS A 13 8.458 -8.721 -16.863 1.00 65.32 H new ATOM 0 HB3 LYS A 13 9.883 -9.616 -17.350 1.00 65.32 H new ATOM 0 HG2 LYS A 13 9.868 -7.965 -18.959 1.00 70.04 H new ATOM 0 HG3 LYS A 13 8.964 -9.213 -19.793 1.00 70.04 H new ATOM 0 HD2 LYS A 13 7.659 -7.270 -20.103 1.00 5.32 H new ATOM 0 HD3 LYS A 13 6.839 -8.123 -18.810 1.00 5.32 H new ATOM 0 HE2 LYS A 13 6.932 -5.960 -17.946 1.00 31.42 H new ATOM 0 HE3 LYS A 13 8.350 -6.684 -17.215 1.00 31.42 H new ATOM 0 HZ1 LYS A 13 8.852 -4.520 -18.145 1.00 4.04 H new ATOM 0 HZ2 LYS A 13 9.715 -5.723 -18.977 1.00 4.04 H new ATOM 0 HZ3 LYS A 13 8.341 -5.021 -19.685 1.00 4.04 H new ATOM 259 N HIS A 14 9.901 -12.083 -18.271 1.00 52.51 N ATOM 260 CA HIS A 14 10.668 -13.044 -19.055 1.00 22.25 C ATOM 261 C HIS A 14 10.208 -14.470 -18.766 1.00 62.13 C ATOM 262 O HIS A 14 9.737 -15.173 -19.661 1.00 24.21 O ATOM 263 CB HIS A 14 12.160 -12.906 -18.751 1.00 64.11 C ATOM 264 CG HIS A 14 12.650 -11.491 -18.783 1.00 15.13 C ATOM 265 ND1 HIS A 14 13.411 -10.981 -19.813 1.00 10.42 N ATOM 266 CD2 HIS A 14 12.480 -10.476 -17.903 1.00 43.24 C ATOM 267 CE1 HIS A 14 13.690 -9.713 -19.565 1.00 24.40 C ATOM 268 NE2 HIS A 14 13.137 -9.382 -18.412 1.00 72.44 N ATOM 0 H HIS A 14 10.339 -11.811 -17.391 1.00 52.51 H new ATOM 0 HA HIS A 14 10.499 -12.833 -20.111 1.00 22.25 H new ATOM 0 HB2 HIS A 14 12.363 -13.330 -17.767 1.00 64.11 H new ATOM 0 HB3 HIS A 14 12.725 -13.494 -19.474 1.00 64.11 H new ATOM 0 HD2 HIS A 14 11.930 -10.519 -16.974 1.00 43.24 H new ATOM 0 HE1 HIS A 14 14.271 -9.059 -20.198 1.00 24.40 H new ATOM 0 HE2 HIS A 14 13.189 -8.464 -17.971 1.00 72.44 H new ATOM 276 N ILE A 15 10.348 -14.890 -17.513 1.00 44.15 N ATOM 277 CA ILE A 15 9.947 -16.231 -17.108 1.00 70.45 C ATOM 278 C ILE A 15 8.510 -16.524 -17.525 1.00 34.21 C ATOM 279 O ILE A 15 8.264 -17.304 -18.446 1.00 43.12 O ATOM 280 CB ILE A 15 10.077 -16.422 -15.586 1.00 25.42 C ATOM 281 CG1 ILE A 15 11.518 -16.165 -15.139 1.00 50.51 C ATOM 282 CG2 ILE A 15 9.636 -17.823 -15.188 1.00 65.11 C ATOM 283 CD1 ILE A 15 11.653 -15.908 -13.655 1.00 4.34 C ATOM 0 H ILE A 15 10.736 -14.321 -16.761 1.00 44.15 H new ATOM 0 HA ILE A 15 10.618 -16.927 -17.612 1.00 70.45 H new ATOM 0 HB ILE A 15 9.427 -15.702 -15.088 1.00 25.42 H new ATOM 0 HG12 ILE A 15 12.132 -17.024 -15.408 1.00 50.51 H new ATOM 0 HG13 ILE A 15 11.912 -15.308 -15.685 1.00 50.51 H new ATOM 0 HG21 ILE A 15 9.734 -17.942 -14.109 1.00 65.11 H new ATOM 0 HG22 ILE A 15 8.596 -17.973 -15.477 1.00 65.11 H new ATOM 0 HG23 ILE A 15 10.262 -18.559 -15.693 1.00 65.11 H new ATOM 0 HD11 ILE A 15 12.701 -15.734 -13.410 1.00 4.34 H new ATOM 0 HD12 ILE A 15 11.066 -15.031 -13.383 1.00 4.34 H new ATOM 0 HD13 ILE A 15 11.290 -16.774 -13.101 1.00 4.34 H new ATOM 295 N THR A 16 7.561 -15.892 -16.841 1.00 75.40 N ATOM 296 CA THR A 16 6.147 -16.084 -17.140 1.00 30.03 C ATOM 297 C THR A 16 5.780 -15.463 -18.482 1.00 54.24 C ATOM 298 O THR A 16 5.445 -16.169 -19.434 1.00 32.00 O ATOM 299 CB THR A 16 5.253 -15.474 -16.043 1.00 64.31 C ATOM 300 OG1 THR A 16 5.756 -15.827 -14.749 1.00 73.15 O ATOM 301 CG2 THR A 16 3.818 -15.957 -16.184 1.00 72.33 C ATOM 0 H THR A 16 7.746 -15.243 -16.076 1.00 75.40 H new ATOM 0 HA THR A 16 5.976 -17.160 -17.182 1.00 30.03 H new ATOM 0 HB THR A 16 5.267 -14.390 -16.155 1.00 64.31 H new ATOM 0 HG1 THR A 16 5.027 -16.185 -14.201 1.00 73.15 H new ATOM 0 HG21 THR A 16 3.206 -15.513 -15.399 1.00 72.33 H new ATOM 0 HG22 THR A 16 3.429 -15.662 -17.158 1.00 72.33 H new ATOM 0 HG23 THR A 16 3.789 -17.043 -16.096 1.00 72.33 H new