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+ 153:sc= 0.57 (180deg=0.327) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.12 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 6:sc= 0.72 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.358 1.782 -2.847 1.00 30.03 N ATOM 7 CA TRP A 1 1.916 2.754 -3.840 1.00 73.11 C ATOM 8 C TRP A 1 1.996 2.172 -5.247 1.00 52.10 C ATOM 9 O TRP A 1 2.213 0.973 -5.422 1.00 21.51 O ATOM 10 CB TRP A 1 2.762 4.025 -3.752 1.00 0.05 C ATOM 11 CG TRP A 1 2.996 4.486 -2.344 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.053 4.674 -1.375 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.256 4.819 -1.750 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.650 5.102 -0.215 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.001 5.200 -0.418 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.574 4.831 -2.214 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.016 5.588 0.452 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.581 5.217 -1.348 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.298 5.590 -0.028 1.00 34.22 C ATOM 0 H1 TRP A 1 2.730 2.281 -2.014 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.555 1.186 -2.563 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.105 1.185 -3.255 1.00 30.03 H new ATOM 0 HA TRP A 1 0.876 3.003 -3.629 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.724 3.847 -4.233 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.269 4.821 -4.310 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.993 4.510 -1.502 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.165 5.313 0.657 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.802 4.544 -3.230 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.800 5.877 1.470 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.603 5.231 -1.696 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.107 5.885 0.624 1.00 34.22 H new ATOM 30 N LYS A 2 1.819 3.028 -6.247 1.00 24.10 N ATOM 31 CA LYS A 2 1.873 2.598 -7.640 1.00 50.50 C ATOM 32 C LYS A 2 3.250 2.870 -8.240 1.00 32.35 C ATOM 33 O LYS A 2 3.930 3.822 -7.855 1.00 54.50 O ATOM 34 CB LYS A 2 0.799 3.317 -8.459 1.00 32.41 C ATOM 35 CG LYS A 2 0.701 2.830 -9.894 1.00 4.13 C ATOM 36 CD LYS A 2 -0.610 3.251 -10.538 1.00 41.14 C ATOM 37 CE LYS A 2 -1.041 2.270 -11.617 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.295 1.557 -11.250 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.637 4.023 -6.120 1.00 24.10 H new ATOM 0 HA LYS A 2 1.687 1.524 -7.670 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.167 3.184 -7.972 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.010 4.386 -8.461 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.535 3.228 -10.472 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.786 1.744 -9.917 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.386 3.319 -9.775 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.501 4.245 -10.971 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.189 2.804 -12.556 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.246 1.543 -11.785 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.555 0.898 -12.011 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.147 1.026 -10.368 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -3.060 2.248 -11.114 1.00 64.30 H new ATOM 52 N THR A 3 3.654 2.028 -9.186 1.00 41.33 N ATOM 53 CA THR A 3 4.948 2.177 -9.839 1.00 30.24 C ATOM 54 C THR A 3 4.808 2.133 -11.356 1.00 65.04 C ATOM 55 O THR A 3 4.279 1.171 -11.912 1.00 55.11 O ATOM 56 CB THR A 3 5.932 1.078 -9.394 1.00 4.10 C ATOM 57 OG1 THR A 3 6.004 1.034 -7.965 1.00 12.45 O ATOM 58 CG2 THR A 3 7.318 1.327 -9.970 1.00 64.14 C ATOM 0 H THR A 3 3.103 1.236 -9.517 1.00 41.33 H new ATOM 0 HA THR A 3 5.341 3.149 -9.542 1.00 30.24 H new ATOM 0 HB THR A 3 5.567 0.121 -9.768 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.630 0.332 -7.690 1.00 12.45 H new ATOM 0 HG21 THR A 3 7.995 0.538 -9.642 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.264 1.330 -11.059 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.689 2.291 -9.622 1.00 64.14 H new ATOM 66 N ILE A 4 5.284 3.182 -12.020 1.00 32.41 N ATOM 67 CA ILE A 4 5.211 3.261 -13.474 1.00 71.33 C ATOM 68 C ILE A 4 6.428 3.981 -14.046 1.00 71.42 C ATOM 69 O ILE A 4 6.791 5.066 -13.590 1.00 52.21 O ATOM 70 CB ILE A 4 3.935 3.987 -13.935 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.703 3.381 -13.258 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.802 3.916 -15.450 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.410 4.078 -13.618 1.00 11.41 C ATOM 0 H ILE A 4 5.724 3.988 -11.575 1.00 32.41 H new ATOM 0 HA ILE A 4 5.189 2.237 -13.846 1.00 71.33 H new ATOM 0 HB ILE A 4 4.007 5.035 -13.645 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.628 2.329 -13.534 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.837 3.418 -12.177 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.895 4.434 -15.760 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.667 4.390 -15.914 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.749 2.873 -15.762 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.580 3.595 -13.102 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.465 5.124 -13.317 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.252 4.018 -14.695 1.00 11.41 H new ATOM 144 N THR A 8 8.483 7.115 -8.573 1.00 22.11 N ATOM 145 CA THR A 8 7.617 7.130 -7.399 1.00 25.22 C ATOM 146 C THR A 8 6.808 8.420 -7.330 1.00 43.01 C ATOM 147 O THR A 8 6.886 9.262 -8.226 1.00 74.23 O ATOM 148 CB THR A 8 8.430 6.976 -6.100 1.00 3.42 C ATOM 149 OG1 THR A 8 9.785 6.631 -6.407 1.00 13.10 O ATOM 150 CG2 THR A 8 7.819 5.909 -5.204 1.00 53.44 C ATOM 0 HA THR A 8 6.937 6.283 -7.496 1.00 25.22 H new ATOM 0 HB THR A 8 8.411 7.928 -5.570 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.917 6.654 -7.378 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.410 5.817 -4.292 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.798 6.190 -4.948 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.811 4.954 -5.729 1.00 53.44 H new ATOM 158 N TRP A 9 6.033 8.569 -6.262 1.00 71.44 N ATOM 159 CA TRP A 9 5.209 9.759 -6.077 1.00 31.23 C ATOM 160 C TRP A 9 4.440 9.688 -4.762 1.00 71.24 C ATOM 161 O TRP A 9 4.213 10.707 -4.110 1.00 51.54 O ATOM 162 CB TRP A 9 4.234 9.916 -7.244 1.00 74.52 C ATOM 163 CG TRP A 9 3.590 8.627 -7.659 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.613 7.947 -6.990 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.882 7.863 -8.833 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.278 6.806 -7.680 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.042 6.731 -8.815 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.769 8.025 -9.901 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.065 5.770 -9.821 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.791 7.069 -10.899 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.944 5.954 -10.853 1.00 10.22 C ATOM 0 H TRP A 9 5.957 7.882 -5.512 1.00 71.44 H new ATOM 0 HA TRP A 9 5.868 10.626 -6.045 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.457 10.629 -6.966 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.765 10.340 -8.097 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.169 8.259 -6.056 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.574 6.125 -7.393 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.425 8.882 -9.946 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.413 4.910 -9.788 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.473 7.184 -11.729 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.986 5.225 -11.649 1.00 10.22 H new ATOM 182 N ARG A 10 4.043 8.480 -4.377 1.00 15.41 N ATOM 183 CA ARG A 10 3.300 8.278 -3.139 1.00 63.43 C ATOM 184 C ARG A 10 1.944 8.976 -3.200 1.00 23.11 C ATOM 185 O ARG A 10 1.860 10.203 -3.130 1.00 2.32 O ATOM 186 CB ARG A 10 4.101 8.801 -1.947 1.00 14.11 C ATOM 187 CG ARG A 10 3.547 8.363 -0.601 1.00 21.01 C ATOM 188 CD ARG A 10 2.771 9.483 0.073 1.00 75.32 C ATOM 189 NE ARG A 10 3.600 10.234 1.014 1.00 11.51 N ATOM 190 CZ ARG A 10 4.025 9.743 2.173 1.00 52.11 C ATOM 191 NH1 ARG A 10 3.701 8.508 2.532 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.775 10.487 2.975 1.00 54.31 N ATOM 0 H ARG A 10 4.223 7.626 -4.905 1.00 15.41 H new ATOM 0 HA ARG A 10 3.134 7.208 -3.014 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.132 8.459 -2.035 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.123 9.890 -1.984 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.896 7.499 -0.738 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.366 8.046 0.045 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.379 10.160 -0.686 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.913 9.064 0.600 1.00 75.32 H new ATOM 0 HE ARG A 10 3.867 11.187 0.767 1.00 11.51 H new ATOM 0 HH11 ARG A 10 3.124 7.933 1.918 1.00 42.42 H new ATOM 0 HH12 ARG A 10 4.028 8.133 3.422 1.00 42.42 H new ATOM 0 HH21 ARG A 10 5.026 11.437 2.702 1.00 54.31 H new ATOM 0 HH22 ARG A 10 5.101 10.109 3.865 1.00 54.31 H new ATOM 206 N THR A 11 0.882 8.186 -3.331 1.00 21.04 N ATOM 207 CA THR A 11 -0.469 8.728 -3.403 1.00 13.24 C ATOM 208 C THR A 11 -1.260 8.400 -2.141 1.00 61.00 C ATOM 209 O THR A 11 -2.022 9.230 -1.643 1.00 23.33 O ATOM 210 CB THR A 11 -1.228 8.182 -4.626 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.613 8.533 -4.541 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.088 6.670 -4.721 1.00 25.31 C ATOM 0 H THR A 11 0.932 7.169 -3.389 1.00 21.04 H new ATOM 0 HA THR A 11 -0.372 9.810 -3.498 1.00 13.24 H new ATOM 0 HB THR A 11 -0.795 8.628 -5.522 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.088 8.183 -5.324 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.633 6.308 -5.593 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.034 6.407 -4.817 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.496 6.210 -3.821 1.00 25.31 H new ATOM 246 N GLN A 13 -1.303 5.715 1.716 1.00 43.14 N ATOM 247 CA GLN A 13 -0.468 5.255 2.820 1.00 11.11 C ATOM 248 C GLN A 13 -0.297 3.740 2.777 1.00 14.44 C ATOM 249 O GLN A 13 -1.058 3.002 3.403 1.00 41.43 O ATOM 250 CB GLN A 13 -1.077 5.674 4.158 1.00 72.13 C ATOM 251 CG GLN A 13 -0.308 6.786 4.854 1.00 34.30 C ATOM 252 CD GLN A 13 -0.933 7.188 6.176 1.00 55.41 C ATOM 253 OE1 GLN A 13 -1.821 6.506 6.689 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.470 8.299 6.736 1.00 22.21 N ATOM 0 HA GLN A 13 0.514 5.717 2.717 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.104 6.001 3.994 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -1.120 4.806 4.816 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.718 6.461 5.025 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -0.262 7.656 4.199 1.00 34.30 H new ATOM 0 HE21 GLN A 13 0.267 8.833 6.276 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.851 8.618 7.627 1.00 22.21 H new ATOM 263 N CYS A 14 0.707 3.283 2.036 1.00 74.43 N ATOM 264 CA CYS A 14 0.978 1.856 1.910 1.00 61.11 C ATOM 265 C CYS A 14 1.082 1.200 3.284 1.00 74.43 C ATOM 266 O CYS A 14 1.763 1.707 4.175 1.00 21.50 O ATOM 267 CB CYS A 14 2.270 1.628 1.125 1.00 32.13 C ATOM 268 SG CYS A 14 2.209 0.204 -0.010 1.00 52.11 S ATOM 0 H CYS A 14 1.347 3.881 1.513 1.00 74.43 H new ATOM 0 HA CYS A 14 0.148 1.400 1.370 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.497 2.527 0.552 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.090 1.483 1.829 1.00 32.13 H new ATOM 0 HG CYS A 14 3.346 0.094 -0.630 1.00 52.11 H new