USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 1 TRP N :NH3+ 151:sc= 0.712 (180deg=0.32) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -0:sc= 0.775 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0556 K(o=-0.056,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.435 1.846 -2.789 1.00 30.03 N ATOM 7 CA TRP A 1 1.972 2.800 -3.789 1.00 73.11 C ATOM 8 C TRP A 1 2.048 2.202 -5.189 1.00 52.10 C ATOM 9 O TRP A 1 2.278 1.004 -5.351 1.00 21.51 O ATOM 10 CB TRP A 1 2.804 4.083 -3.723 1.00 0.05 C ATOM 11 CG TRP A 1 3.042 4.565 -2.325 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.104 4.753 -1.351 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.302 4.922 -1.745 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.703 5.206 -0.200 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.051 5.317 -0.416 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.616 4.944 -2.217 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.067 5.729 0.442 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.623 5.355 -1.365 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.345 5.742 -0.047 1.00 34.22 C ATOM 0 H1 TRP A 1 2.838 2.360 -1.980 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.635 1.265 -2.467 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.163 1.231 -3.206 1.00 30.03 H new ATOM 0 HA TRP A 1 0.931 3.038 -3.573 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.764 3.910 -4.208 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.298 4.865 -4.288 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.046 4.572 -1.468 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.222 5.424 0.673 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.841 4.645 -3.230 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.854 6.028 1.458 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.642 5.378 -1.721 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.155 6.056 0.595 1.00 34.22 H new ATOM 30 N LYS A 2 1.853 3.042 -6.199 1.00 24.10 N ATOM 31 CA LYS A 2 1.901 2.597 -7.586 1.00 50.50 C ATOM 32 C LYS A 2 3.272 2.869 -8.198 1.00 32.35 C ATOM 33 O LYS A 2 3.949 3.828 -7.829 1.00 54.50 O ATOM 34 CB LYS A 2 0.816 3.300 -8.407 1.00 32.41 C ATOM 35 CG LYS A 2 0.736 2.820 -9.845 1.00 4.13 C ATOM 36 CD LYS A 2 -0.469 3.407 -10.563 1.00 41.14 C ATOM 37 CE LYS A 2 -0.982 2.471 -11.647 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.045 1.562 -11.137 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.660 4.037 -6.083 1.00 24.10 H new ATOM 0 HA LYS A 2 1.722 1.522 -7.603 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.150 3.144 -7.926 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.006 4.373 -8.401 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.647 3.099 -10.374 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.677 1.732 -9.864 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.264 3.602 -9.843 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.199 4.365 -11.006 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.374 3.058 -12.478 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.154 1.879 -12.037 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.368 0.940 -11.905 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -1.664 0.984 -10.361 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.846 2.126 -10.788 1.00 64.30 H new ATOM 52 N THR A 3 3.674 2.019 -9.138 1.00 41.33 N ATOM 53 CA THR A 3 4.963 2.168 -9.801 1.00 30.24 C ATOM 54 C THR A 3 4.812 2.107 -11.317 1.00 65.04 C ATOM 55 O THR A 3 4.284 1.136 -11.859 1.00 55.11 O ATOM 56 CB THR A 3 5.956 1.078 -9.352 1.00 4.10 C ATOM 57 OG1 THR A 3 5.943 0.964 -7.924 1.00 12.45 O ATOM 58 CG2 THR A 3 7.364 1.399 -9.828 1.00 64.14 C ATOM 0 H THR A 3 3.125 1.221 -9.457 1.00 41.33 H new ATOM 0 HA THR A 3 5.353 3.145 -9.516 1.00 30.24 H new ATOM 0 HB THR A 3 5.648 0.131 -9.795 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.575 0.269 -7.646 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.047 0.616 -9.499 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.376 1.457 -10.916 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.680 2.355 -9.410 1.00 64.14 H new ATOM 66 N ILE A 4 5.280 3.149 -11.995 1.00 32.41 N ATOM 67 CA ILE A 4 5.198 3.212 -13.449 1.00 71.33 C ATOM 68 C ILE A 4 6.402 3.939 -14.037 1.00 71.42 C ATOM 69 O ILE A 4 6.727 5.055 -13.629 1.00 52.21 O ATOM 70 CB ILE A 4 3.910 3.919 -13.910 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.689 3.293 -13.236 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.780 3.850 -15.425 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.381 3.946 -13.626 1.00 11.41 C ATOM 0 H ILE A 4 5.720 3.961 -11.561 1.00 32.41 H new ATOM 0 HA ILE A 4 5.187 2.183 -13.809 1.00 71.33 H new ATOM 0 HB ILE A 4 3.965 4.968 -13.617 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.647 2.234 -13.491 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.809 3.356 -12.154 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.865 4.354 -15.735 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.638 4.339 -15.886 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.744 2.807 -15.740 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.559 3.450 -13.110 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.403 4.999 -13.346 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.238 3.859 -14.703 1.00 11.41 H new ATOM 144 N THR A 8 8.450 7.170 -8.626 1.00 22.11 N ATOM 145 CA THR A 8 7.593 7.192 -7.447 1.00 25.22 C ATOM 146 C THR A 8 6.768 8.474 -7.390 1.00 43.01 C ATOM 147 O THR A 8 6.831 9.303 -8.298 1.00 74.23 O ATOM 148 CB THR A 8 8.416 7.066 -6.151 1.00 3.42 C ATOM 149 OG1 THR A 8 9.772 6.726 -6.463 1.00 13.10 O ATOM 150 CG2 THR A 8 7.821 6.010 -5.233 1.00 53.44 C ATOM 0 HA THR A 8 6.923 6.336 -7.528 1.00 25.22 H new ATOM 0 HB THR A 8 8.392 8.027 -5.636 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.873 6.643 -7.434 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.419 5.939 -4.324 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.799 6.287 -4.974 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.818 5.046 -5.742 1.00 53.44 H new ATOM 158 N TRP A 9 5.999 8.628 -6.320 1.00 71.44 N ATOM 159 CA TRP A 9 5.162 9.811 -6.145 1.00 31.23 C ATOM 160 C TRP A 9 4.404 9.752 -4.823 1.00 71.24 C ATOM 161 O TRP A 9 4.171 10.777 -4.185 1.00 51.54 O ATOM 162 CB TRP A 9 4.175 9.939 -7.307 1.00 74.52 C ATOM 163 CG TRP A 9 3.543 8.637 -7.696 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.576 7.959 -7.011 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.835 7.856 -8.861 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.250 6.803 -7.679 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.008 6.718 -8.817 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.714 8.009 -9.935 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.036 5.740 -9.807 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.741 7.037 -10.917 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.906 5.915 -10.849 1.00 10.22 C ATOM 0 H TRP A 9 5.936 7.950 -5.560 1.00 71.44 H new ATOM 0 HA TRP A 9 5.812 10.686 -6.131 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.393 10.647 -7.033 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.694 10.355 -8.171 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.133 8.283 -6.081 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.556 6.119 -7.377 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.361 8.871 -9.997 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.394 4.873 -9.755 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.418 7.145 -11.752 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.949 5.174 -11.633 1.00 10.22 H new ATOM 182 N ARG A 10 4.023 8.544 -4.419 1.00 15.41 N ATOM 183 CA ARG A 10 3.291 8.352 -3.172 1.00 63.43 C ATOM 184 C ARG A 10 1.927 9.032 -3.233 1.00 23.11 C ATOM 185 O ARG A 10 1.830 10.260 -3.188 1.00 2.32 O ATOM 186 CB ARG A 10 4.095 8.903 -1.994 1.00 14.11 C ATOM 187 CG ARG A 10 3.560 8.474 -0.638 1.00 21.01 C ATOM 188 CD ARG A 10 2.777 9.592 0.031 1.00 75.32 C ATOM 189 NE ARG A 10 3.610 10.380 0.936 1.00 11.51 N ATOM 190 CZ ARG A 10 3.134 11.325 1.739 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.837 11.597 1.750 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 3.956 11.998 2.533 1.00 54.31 N ATOM 0 H ARG A 10 4.209 7.685 -4.936 1.00 15.41 H new ATOM 0 HA ARG A 10 3.139 7.282 -3.030 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.130 8.575 -2.087 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.099 9.992 -2.046 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.919 7.601 -0.758 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.389 8.175 0.003 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.354 10.245 -0.732 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.941 9.167 0.586 1.00 75.32 H new ATOM 0 HE ARG A 10 4.613 10.194 0.952 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.202 11.080 1.141 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.473 12.323 2.367 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.955 11.790 2.527 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.590 12.724 3.149 1.00 54.31 H new ATOM 206 N THR A 11 0.874 8.228 -3.337 1.00 21.04 N ATOM 207 CA THR A 11 -0.484 8.752 -3.406 1.00 13.24 C ATOM 208 C THR A 11 -1.263 8.431 -2.135 1.00 61.00 C ATOM 209 O THR A 11 -2.027 9.258 -1.638 1.00 23.33 O ATOM 210 CB THR A 11 -1.246 8.182 -4.618 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.635 8.515 -4.525 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.086 6.672 -4.696 1.00 25.31 C ATOM 0 H THR A 11 0.936 7.211 -3.375 1.00 21.04 H new ATOM 0 HA THR A 11 -0.400 9.833 -3.514 1.00 13.24 H new ATOM 0 HB THR A 11 -0.827 8.623 -5.522 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.111 8.150 -5.300 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.633 6.292 -5.559 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.030 6.423 -4.797 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.481 6.217 -3.788 1.00 25.31 H new ATOM 246 N GLN A 13 -1.255 5.782 1.748 1.00 43.14 N ATOM 247 CA GLN A 13 -0.407 5.341 2.848 1.00 11.11 C ATOM 248 C GLN A 13 -0.214 3.828 2.815 1.00 14.44 C ATOM 249 O GLN A 13 -0.948 3.083 3.465 1.00 41.43 O ATOM 250 CB GLN A 13 -1.015 5.759 4.188 1.00 72.13 C ATOM 251 CG GLN A 13 -1.137 7.265 4.357 1.00 34.30 C ATOM 252 CD GLN A 13 -0.689 7.736 5.727 1.00 55.41 C ATOM 253 OE1 GLN A 13 -0.764 6.995 6.707 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.220 8.977 5.802 1.00 22.21 N ATOM 0 HA GLN A 13 0.567 5.816 2.734 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.003 5.310 4.285 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.402 5.359 4.996 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.540 7.762 3.593 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.173 7.562 4.195 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -0.175 9.557 4.964 1.00 22.21 H new ATOM 0 HE22 GLN A 13 0.096 9.350 6.698 1.00 22.21 H new ATOM 263 N CYS A 14 0.776 3.380 2.051 1.00 74.43 N ATOM 264 CA CYS A 14 1.066 1.955 1.931 1.00 61.11 C ATOM 265 C CYS A 14 1.215 1.313 3.307 1.00 74.43 C ATOM 266 O CYS A 14 0.917 0.131 3.486 1.00 21.50 O ATOM 267 CB CYS A 14 2.342 1.740 1.114 1.00 32.13 C ATOM 268 SG CYS A 14 2.346 0.205 0.133 1.00 52.11 S ATOM 0 H CYS A 14 1.392 3.983 1.505 1.00 74.43 H new ATOM 0 HA CYS A 14 0.230 1.481 1.417 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.478 2.588 0.443 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.196 1.729 1.791 1.00 32.13 H new ATOM 0 HG CYS A 14 3.464 0.113 -0.524 1.00 52.11 H new