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+ 152:sc= 0.6 (180deg=0.323) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.121 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 16:sc= 0.782 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 2.382 1.832 -2.802 1.00 30.03 N ATOM 7 CA TRP A 1 1.931 2.791 -3.804 1.00 73.11 C ATOM 8 C TRP A 1 2.014 2.195 -5.205 1.00 52.10 C ATOM 9 O TRP A 1 2.239 0.996 -5.368 1.00 21.51 O ATOM 10 CB TRP A 1 2.770 4.068 -3.730 1.00 0.05 C ATOM 11 CG TRP A 1 3.005 4.544 -2.328 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.062 4.736 -1.359 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.263 4.891 -1.741 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.659 5.180 -0.204 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.009 5.284 -0.412 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.580 4.908 -2.206 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.022 5.687 0.452 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.586 5.309 -1.347 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.303 5.694 -0.030 1.00 34.22 C ATOM 0 H1 TRP A 1 2.767 2.342 -1.981 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.580 1.243 -2.499 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.122 1.225 -3.210 1.00 30.03 H new ATOM 0 HA TRP A 1 0.890 3.035 -3.595 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.732 3.891 -4.212 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.271 4.855 -4.295 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.003 4.564 -1.482 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.175 5.397 0.667 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.808 4.613 -3.219 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.805 5.984 1.468 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.608 5.326 -1.697 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.111 6.002 0.617 1.00 34.22 H new ATOM 30 N LYS A 2 1.830 3.039 -6.214 1.00 24.10 N ATOM 31 CA LYS A 2 1.885 2.596 -7.603 1.00 50.50 C ATOM 32 C LYS A 2 3.261 2.864 -8.205 1.00 32.35 C ATOM 33 O LYS A 2 3.939 3.822 -7.830 1.00 54.50 O ATOM 34 CB LYS A 2 0.809 3.304 -8.428 1.00 32.41 C ATOM 35 CG LYS A 2 0.721 2.813 -9.863 1.00 4.13 C ATOM 36 CD LYS A 2 -0.706 2.464 -10.247 1.00 41.14 C ATOM 37 CE LYS A 2 -0.747 1.462 -11.391 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.979 1.610 -12.214 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.641 4.034 -6.096 1.00 24.10 H new ATOM 0 HA LYS A 2 1.702 1.522 -7.624 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.158 3.164 -7.945 1.00 32.41 H new ATOM 0 HB3 LYS A 2 1.012 4.375 -8.431 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.102 3.582 -10.535 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.357 1.937 -9.988 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.226 2.052 -9.382 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.238 3.370 -10.537 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.131 1.597 -12.023 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.698 0.450 -10.989 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.969 0.910 -12.983 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.816 1.456 -11.616 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.013 2.568 -12.618 1.00 64.30 H new ATOM 52 N THR A 3 3.668 2.013 -9.142 1.00 41.33 N ATOM 53 CA THR A 3 4.962 2.158 -9.796 1.00 30.24 C ATOM 54 C THR A 3 4.820 2.101 -11.313 1.00 65.04 C ATOM 55 O THR A 3 4.293 1.131 -11.861 1.00 55.11 O ATOM 56 CB THR A 3 5.947 1.063 -9.343 1.00 4.10 C ATOM 57 OG1 THR A 3 5.925 0.946 -7.916 1.00 12.45 O ATOM 58 CG2 THR A 3 7.359 1.380 -9.810 1.00 64.14 C ATOM 0 H THR A 3 3.119 1.216 -9.465 1.00 41.33 H new ATOM 0 HA THR A 3 5.355 3.132 -9.506 1.00 30.24 H new ATOM 0 HB THR A 3 5.638 0.118 -9.789 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.552 0.247 -7.635 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.037 0.593 -9.479 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.377 1.440 -10.898 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.676 2.334 -9.388 1.00 64.14 H new ATOM 66 N ILE A 4 5.294 3.144 -11.986 1.00 32.41 N ATOM 67 CA ILE A 4 5.222 3.210 -13.441 1.00 71.33 C ATOM 68 C ILE A 4 6.434 3.933 -14.018 1.00 71.42 C ATOM 69 O ILE A 4 6.794 5.021 -13.568 1.00 52.21 O ATOM 70 CB ILE A 4 3.940 3.925 -13.908 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.712 3.310 -13.234 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.814 3.849 -15.422 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.411 3.972 -13.630 1.00 11.41 C ATOM 0 H ILE A 4 5.732 3.954 -11.548 1.00 32.41 H new ATOM 0 HA ILE A 4 5.208 2.183 -13.805 1.00 71.33 H new ATOM 0 HB ILE A 4 4.001 4.974 -13.620 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.662 2.250 -13.485 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.830 3.376 -12.152 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.903 4.358 -15.737 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.677 4.329 -15.883 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.771 2.805 -15.732 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.583 3.485 -13.114 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.440 5.026 -13.354 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.270 3.883 -14.707 1.00 11.41 H new ATOM 144 N THR A 8 8.470 7.142 -8.586 1.00 22.11 N ATOM 145 CA THR A 8 7.606 7.164 -7.413 1.00 25.22 C ATOM 146 C THR A 8 6.789 8.449 -7.357 1.00 43.01 C ATOM 147 O THR A 8 6.863 9.283 -8.260 1.00 74.23 O ATOM 148 CB THR A 8 8.420 7.029 -6.113 1.00 3.42 C ATOM 149 OG1 THR A 8 9.774 6.678 -6.417 1.00 13.10 O ATOM 150 CG2 THR A 8 7.810 5.977 -5.200 1.00 53.44 C ATOM 0 HA THR A 8 6.932 6.312 -7.500 1.00 25.22 H new ATOM 0 HB THR A 8 8.402 7.989 -5.597 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.950 6.844 -7.367 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.402 5.899 -4.288 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.789 6.263 -4.947 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.801 5.014 -5.710 1.00 53.44 H new ATOM 158 N TRP A 9 6.011 8.604 -6.291 1.00 71.44 N ATOM 159 CA TRP A 9 5.181 9.790 -6.117 1.00 31.23 C ATOM 160 C TRP A 9 4.414 9.730 -4.802 1.00 71.24 C ATOM 161 O TRP A 9 4.183 10.755 -4.159 1.00 51.54 O ATOM 162 CB TRP A 9 4.202 9.929 -7.285 1.00 74.52 C ATOM 163 CG TRP A 9 3.567 8.632 -7.685 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.591 7.955 -7.009 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.864 7.854 -8.850 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.264 6.804 -7.685 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.030 6.720 -8.818 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.751 8.007 -9.918 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.060 5.746 -9.812 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.780 7.040 -10.905 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.938 5.921 -10.847 1.00 10.22 C ATOM 0 H TRP A 9 5.938 7.923 -5.535 1.00 71.44 H new ATOM 0 HA TRP A 9 5.837 10.661 -6.095 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.421 10.639 -7.013 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.728 10.348 -8.143 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.143 8.277 -6.081 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.564 6.123 -7.391 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.403 8.866 -9.972 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.413 4.882 -9.768 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.463 7.148 -11.735 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.983 5.183 -11.634 1.00 10.22 H new ATOM 182 N ARG A 10 4.024 8.524 -4.404 1.00 15.41 N ATOM 183 CA ARG A 10 3.281 8.331 -3.164 1.00 63.43 C ATOM 184 C ARG A 10 1.922 9.021 -3.230 1.00 23.11 C ATOM 185 O ARG A 10 1.833 10.248 -3.174 1.00 2.32 O ATOM 186 CB ARG A 10 4.082 8.871 -1.977 1.00 14.11 C ATOM 187 CG ARG A 10 3.532 8.442 -0.626 1.00 21.01 C ATOM 188 CD ARG A 10 2.751 9.565 0.038 1.00 75.32 C ATOM 189 NE ARG A 10 3.601 10.398 0.883 1.00 11.51 N ATOM 190 CZ ARG A 10 3.243 11.597 1.330 1.00 52.11 C ATOM 191 NH1 ARG A 10 2.057 12.100 1.014 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.073 12.297 2.094 1.00 54.31 N ATOM 0 H ARG A 10 4.210 7.665 -4.922 1.00 15.41 H new ATOM 0 HA ARG A 10 3.119 7.262 -3.029 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.115 8.534 -2.063 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.097 9.960 -2.025 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.886 7.574 -0.754 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.353 8.135 0.022 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.284 10.184 -0.728 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.947 9.141 0.639 1.00 75.32 H new ATOM 0 HE ARG A 10 4.520 10.040 1.145 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.417 11.566 0.426 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.785 13.021 1.359 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.986 11.914 2.338 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.797 13.217 2.437 1.00 54.31 H new ATOM 206 N THR A 11 0.865 8.223 -3.349 1.00 21.04 N ATOM 207 CA THR A 11 -0.489 8.757 -3.425 1.00 13.24 C ATOM 208 C THR A 11 -1.275 8.442 -2.158 1.00 61.00 C ATOM 209 O THR A 11 -2.042 9.273 -1.668 1.00 23.33 O ATOM 210 CB THR A 11 -1.248 8.191 -4.640 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.636 8.535 -4.555 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.100 6.679 -4.716 1.00 25.31 C ATOM 0 H THR A 11 0.921 7.206 -3.395 1.00 21.04 H new ATOM 0 HA THR A 11 -0.398 9.838 -3.534 1.00 13.24 H new ATOM 0 HB THR A 11 -0.820 8.628 -5.542 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.111 8.173 -5.332 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.645 6.303 -5.582 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.045 6.421 -4.811 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.504 6.228 -3.810 1.00 25.31 H new ATOM 246 N GLN A 13 -1.298 5.796 1.730 1.00 43.14 N ATOM 247 CA GLN A 13 -0.458 5.348 2.834 1.00 11.11 C ATOM 248 C GLN A 13 -0.282 3.832 2.803 1.00 14.44 C ATOM 249 O GLN A 13 -1.042 3.095 3.431 1.00 41.43 O ATOM 250 CB GLN A 13 -1.065 5.774 4.171 1.00 72.13 C ATOM 251 CG GLN A 13 -0.426 7.022 4.759 1.00 34.30 C ATOM 252 CD GLN A 13 -1.116 7.490 6.025 1.00 55.41 C ATOM 253 OE1 GLN A 13 -1.006 6.857 7.075 1.00 41.13 O ATOM 254 NE2 GLN A 13 -1.831 8.606 5.932 1.00 22.21 N ATOM 0 HA GLN A 13 0.522 5.813 2.723 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.132 5.951 4.036 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.966 4.955 4.883 1.00 72.13 H new ATOM 0 HG2 GLN A 13 0.623 6.821 4.975 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -0.452 7.822 4.019 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -1.894 9.098 5.041 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -2.316 8.970 6.752 1.00 22.21 H new ATOM 263 N CYS A 14 0.725 3.374 2.066 1.00 74.43 N ATOM 264 CA CYS A 14 1.001 1.948 1.952 1.00 61.11 C ATOM 265 C CYS A 14 1.104 1.301 3.331 1.00 74.43 C ATOM 266 O CYS A 14 1.761 0.273 3.496 1.00 21.50 O ATOM 267 CB CYS A 14 2.297 1.718 1.172 1.00 32.13 C ATOM 268 SG CYS A 14 2.246 0.283 0.052 1.00 52.11 S ATOM 0 H CYS A 14 1.363 3.971 1.539 1.00 74.43 H new ATOM 0 HA CYS A 14 0.173 1.486 1.414 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.522 2.612 0.590 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.115 1.584 1.879 1.00 32.13 H new ATOM 0 HG CYS A 14 3.386 0.172 -0.564 1.00 52.11 H new