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= 0.624 (180deg=0.315) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.0926 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 9:sc= 0.763 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.454 1.836 -2.795 1.00 30.03 N ATOM 7 CA TRP A 1 1.988 2.787 -3.798 1.00 73.11 C ATOM 8 C TRP A 1 2.063 2.183 -5.196 1.00 52.10 C ATOM 9 O TRP A 1 2.295 0.984 -5.353 1.00 21.51 O ATOM 10 CB TRP A 1 2.819 4.070 -3.737 1.00 0.05 C ATOM 11 CG TRP A 1 3.058 4.558 -2.341 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.119 4.750 -1.368 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.317 4.918 -1.763 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.719 5.207 -0.220 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.067 5.319 -0.436 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.632 4.940 -2.236 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.083 5.736 0.420 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.639 5.355 -1.387 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.361 5.747 -0.070 1.00 34.22 C ATOM 0 H1 TRP A 1 2.858 2.353 -1.988 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.655 1.255 -2.470 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.182 1.221 -3.212 1.00 30.03 H new ATOM 0 HA TRP A 1 0.947 3.026 -3.582 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.779 3.896 -4.222 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.312 4.850 -4.305 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.061 4.569 -1.484 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.238 5.427 0.652 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.857 4.638 -3.248 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.870 6.040 1.434 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.658 5.378 -1.744 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.171 6.064 0.570 1.00 34.22 H new ATOM 30 N LYS A 2 1.866 3.020 -6.208 1.00 24.10 N ATOM 31 CA LYS A 2 1.912 2.570 -7.595 1.00 50.50 C ATOM 32 C LYS A 2 3.281 2.845 -8.210 1.00 32.35 C ATOM 33 O LYS A 2 3.959 3.804 -7.840 1.00 54.50 O ATOM 34 CB LYS A 2 0.823 3.264 -8.415 1.00 32.41 C ATOM 35 CG LYS A 2 0.757 2.796 -9.858 1.00 4.13 C ATOM 36 CD LYS A 2 -0.437 3.392 -10.584 1.00 41.14 C ATOM 37 CE LYS A 2 -0.900 2.498 -11.723 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.916 1.507 -11.273 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.673 4.015 -6.094 1.00 24.10 H new ATOM 0 HA LYS A 2 1.736 1.494 -7.608 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.143 3.090 -7.941 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.997 4.340 -8.398 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.675 3.076 -10.375 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.695 1.708 -9.886 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.256 3.539 -9.880 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.173 4.374 -10.976 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.320 3.113 -12.519 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.043 1.973 -12.144 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.206 0.917 -12.079 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -1.507 0.904 -10.531 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.745 2.008 -10.894 1.00 64.30 H new ATOM 52 N THR A 3 3.682 1.997 -9.153 1.00 41.33 N ATOM 53 CA THR A 3 4.968 2.149 -9.820 1.00 30.24 C ATOM 54 C THR A 3 4.811 2.098 -11.335 1.00 65.04 C ATOM 55 O THR A 3 4.286 1.127 -11.882 1.00 55.11 O ATOM 56 CB THR A 3 5.962 1.057 -9.381 1.00 4.10 C ATOM 57 OG1 THR A 3 5.991 0.968 -7.951 1.00 12.45 O ATOM 58 CG2 THR A 3 7.358 1.353 -9.904 1.00 64.14 C ATOM 0 H THR A 3 3.134 1.198 -9.471 1.00 41.33 H new ATOM 0 HA THR A 3 5.360 3.124 -9.531 1.00 30.24 H new ATOM 0 HB THR A 3 5.630 0.106 -9.798 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.624 0.271 -7.679 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.042 0.568 -9.581 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.338 1.391 -10.993 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.697 2.313 -9.514 1.00 64.14 H new ATOM 66 N ILE A 4 5.272 3.146 -12.010 1.00 32.41 N ATOM 67 CA ILE A 4 5.183 3.217 -13.463 1.00 71.33 C ATOM 68 C ILE A 4 6.382 3.955 -14.050 1.00 71.42 C ATOM 69 O ILE A 4 6.683 5.082 -13.660 1.00 52.21 O ATOM 70 CB ILE A 4 3.890 3.922 -13.915 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.674 3.286 -13.238 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.754 3.859 -15.429 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.364 3.942 -13.612 1.00 11.41 C ATOM 0 H ILE A 4 5.711 3.957 -11.574 1.00 32.41 H new ATOM 0 HA ILE A 4 5.174 2.190 -13.829 1.00 71.33 H new ATOM 0 HB ILE A 4 3.941 4.970 -13.618 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.631 2.230 -13.504 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.802 3.338 -12.157 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.836 4.361 -15.733 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.608 4.353 -15.892 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.721 2.817 -15.748 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.545 3.440 -13.096 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.387 4.992 -13.321 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.214 3.867 -14.689 1.00 11.41 H new ATOM 144 N THR A 8 8.453 7.153 -8.618 1.00 22.11 N ATOM 145 CA THR A 8 7.588 7.174 -7.445 1.00 25.22 C ATOM 146 C THR A 8 6.766 8.455 -7.390 1.00 43.01 C ATOM 147 O THR A 8 6.825 9.281 -8.302 1.00 74.23 O ATOM 148 CB THR A 8 8.402 7.043 -6.143 1.00 3.42 C ATOM 149 OG1 THR A 8 9.736 6.615 -6.441 1.00 13.10 O ATOM 150 CG2 THR A 8 7.747 6.053 -5.192 1.00 53.44 C ATOM 0 HA THR A 8 6.917 6.319 -7.533 1.00 25.22 H new ATOM 0 HB THR A 8 8.433 8.020 -5.660 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.877 6.634 -7.411 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.340 5.978 -4.280 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.743 6.396 -4.944 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.689 5.075 -5.669 1.00 53.44 H new ATOM 158 N TRP A 9 6.001 8.616 -6.317 1.00 71.44 N ATOM 159 CA TRP A 9 5.167 9.800 -6.143 1.00 31.23 C ATOM 160 C TRP A 9 4.411 9.745 -4.820 1.00 71.24 C ATOM 161 O TRP A 9 4.179 10.774 -4.184 1.00 51.54 O ATOM 162 CB TRP A 9 4.179 9.928 -7.304 1.00 74.52 C ATOM 163 CG TRP A 9 3.545 8.625 -7.690 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.582 7.946 -7.001 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.832 7.844 -8.856 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.253 6.790 -7.668 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.005 6.705 -8.808 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.706 7.999 -9.936 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.029 5.727 -9.800 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.728 7.027 -10.919 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.893 5.904 -10.846 1.00 10.22 C ATOM 0 H TRP A 9 5.941 7.942 -5.554 1.00 71.44 H new ATOM 0 HA TRP A 9 5.819 10.674 -6.131 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.398 10.637 -7.031 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.697 10.342 -8.169 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.143 8.269 -6.069 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.560 6.106 -7.363 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.352 8.862 -10.001 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.388 4.860 -9.745 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.400 7.135 -11.757 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.932 5.163 -11.631 1.00 10.22 H new ATOM 182 N ARG A 10 4.031 8.539 -4.411 1.00 15.41 N ATOM 183 CA ARG A 10 3.300 8.351 -3.163 1.00 63.43 C ATOM 184 C ARG A 10 1.936 9.032 -3.224 1.00 23.11 C ATOM 185 O ARG A 10 1.839 10.258 -3.179 1.00 2.32 O ATOM 186 CB ARG A 10 4.106 8.906 -1.987 1.00 14.11 C ATOM 187 CG ARG A 10 3.573 8.482 -0.628 1.00 21.01 C ATOM 188 CD ARG A 10 2.789 9.601 0.037 1.00 75.32 C ATOM 189 NE ARG A 10 3.639 10.438 0.881 1.00 11.51 N ATOM 190 CZ ARG A 10 3.232 11.575 1.435 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.996 12.009 1.234 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.065 12.281 2.191 1.00 54.31 N ATOM 0 H ARG A 10 4.217 7.678 -4.925 1.00 15.41 H new ATOM 0 HA ARG A 10 3.147 7.282 -3.018 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.141 8.578 -2.080 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.111 9.995 -2.042 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.933 7.607 -0.744 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.403 8.187 0.014 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.318 10.218 -0.728 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.988 9.174 0.640 1.00 75.32 H new ATOM 0 HE ARG A 10 4.597 10.133 1.054 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.354 11.470 0.653 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.686 12.882 1.661 1.00 42.42 H new ATOM 0 HH21 ARG A 10 5.017 11.950 2.346 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.752 13.154 2.616 1.00 54.31 H new ATOM 206 N THR A 11 0.883 8.227 -3.326 1.00 21.04 N ATOM 207 CA THR A 11 -0.476 8.750 -3.395 1.00 13.24 C ATOM 208 C THR A 11 -1.253 8.431 -2.123 1.00 61.00 C ATOM 209 O THR A 11 -2.019 9.258 -1.628 1.00 23.33 O ATOM 210 CB THR A 11 -1.237 8.178 -4.605 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.626 8.514 -4.513 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.080 6.667 -4.679 1.00 25.31 C ATOM 0 H THR A 11 0.945 7.210 -3.363 1.00 21.04 H new ATOM 0 HA THR A 11 -0.393 9.831 -3.505 1.00 13.24 H new ATOM 0 HB THR A 11 -0.816 8.616 -5.510 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.103 8.148 -5.287 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.626 6.286 -5.542 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.024 6.415 -4.778 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.477 6.215 -3.770 1.00 25.31 H new ATOM 246 N GLN A 13 -1.239 5.781 1.763 1.00 43.14 N ATOM 247 CA GLN A 13 -0.391 5.333 2.861 1.00 11.11 C ATOM 248 C GLN A 13 -0.191 3.822 2.811 1.00 14.44 C ATOM 249 O GLN A 13 -0.923 3.066 3.451 1.00 41.43 O ATOM 250 CB GLN A 13 -1.002 5.735 4.204 1.00 72.13 C ATOM 251 CG GLN A 13 -0.975 7.233 4.460 1.00 34.30 C ATOM 252 CD GLN A 13 -2.106 7.691 5.360 1.00 55.41 C ATOM 253 OE1 GLN A 13 -3.189 8.039 4.888 1.00 41.13 O ATOM 254 NE2 GLN A 13 -1.861 7.694 6.665 1.00 22.21 N ATOM 0 HA GLN A 13 0.581 5.814 2.755 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.034 5.387 4.243 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.464 5.228 5.005 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.022 7.503 4.914 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.036 7.762 3.509 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -0.949 7.398 7.013 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -2.585 7.993 7.319 1.00 22.21 H new ATOM 263 N CYS A 14 0.806 3.386 2.048 1.00 74.43 N ATOM 264 CA CYS A 14 1.102 1.965 1.914 1.00 61.11 C ATOM 265 C CYS A 14 1.249 1.308 3.283 1.00 74.43 C ATOM 266 O CYS A 14 0.545 0.350 3.601 1.00 21.50 O ATOM 267 CB CYS A 14 2.382 1.764 1.100 1.00 32.13 C ATOM 268 SG CYS A 14 2.378 0.265 0.064 1.00 52.11 S ATOM 0 H CYS A 14 1.423 3.997 1.513 1.00 74.43 H new ATOM 0 HA CYS A 14 0.269 1.494 1.392 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.534 2.634 0.461 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.230 1.718 1.783 1.00 32.13 H new ATOM 0 HG CYS A 14 3.500 0.184 -0.587 1.00 52.11 H new