USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=6 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= 0.587 (180deg=0.312) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.115 USER MOD Single : A 2 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.506) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.732 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.342 1.803 -2.829 1.00 30.03 N ATOM 7 CA TRP A 1 1.905 2.771 -3.828 1.00 73.11 C ATOM 8 C TRP A 1 1.985 2.178 -5.231 1.00 52.10 C ATOM 9 O TRP A 1 2.198 0.977 -5.397 1.00 21.51 O ATOM 10 CB TRP A 1 2.756 4.039 -3.747 1.00 0.05 C ATOM 11 CG TRP A 1 2.985 4.513 -2.344 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.037 4.714 -1.382 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.242 4.846 -1.746 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.629 5.152 -0.223 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.981 5.240 -0.419 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.564 4.847 -2.202 1.00 55.03 C ATOM 17 CZ2 TRP A 1 4.993 5.633 0.454 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.566 5.238 -1.334 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.278 5.625 -0.020 1.00 34.22 C ATOM 0 H1 TRP A 1 2.731 2.305 -2.005 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.532 1.223 -2.530 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.075 1.189 -3.238 1.00 30.03 H new ATOM 0 HA TRP A 1 0.866 3.027 -3.620 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.719 3.852 -4.221 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.269 4.831 -4.316 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.977 4.552 -1.513 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.140 5.376 0.644 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.798 4.548 -3.213 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.772 5.933 1.468 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.590 5.245 -1.676 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.085 5.923 0.633 1.00 34.22 H new ATOM 30 N LYS A 2 1.814 3.028 -6.239 1.00 24.10 N ATOM 31 CA LYS A 2 1.869 2.589 -7.628 1.00 50.50 C ATOM 32 C LYS A 2 3.245 2.858 -8.229 1.00 32.35 C ATOM 33 O LYS A 2 3.924 3.813 -7.851 1.00 54.50 O ATOM 34 CB LYS A 2 0.792 3.299 -8.451 1.00 32.41 C ATOM 35 CG LYS A 2 0.717 2.824 -9.892 1.00 4.13 C ATOM 36 CD LYS A 2 -0.711 2.497 -10.297 1.00 41.14 C ATOM 37 CE LYS A 2 -0.751 1.510 -11.453 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.596 2.006 -12.576 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.636 4.025 -6.119 1.00 24.10 H new ATOM 0 HA LYS A 2 1.686 1.515 -7.652 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.177 3.146 -7.976 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.986 4.372 -8.440 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.116 3.595 -10.551 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.343 1.941 -10.018 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.246 2.081 -9.443 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.228 3.413 -10.582 1.00 41.14 H new ATOM 0 HE2 LYS A 2 0.262 1.330 -11.813 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -1.139 0.554 -11.101 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.296 1.553 -13.463 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.593 1.775 -12.389 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -1.490 3.037 -12.661 1.00 64.30 H new ATOM 52 N THR A 3 3.650 2.011 -9.170 1.00 41.33 N ATOM 53 CA THR A 3 4.944 2.158 -9.824 1.00 30.24 C ATOM 54 C THR A 3 4.801 2.117 -11.342 1.00 65.04 C ATOM 55 O THR A 3 4.282 1.149 -11.900 1.00 55.11 O ATOM 56 CB THR A 3 5.926 1.056 -9.383 1.00 4.10 C ATOM 57 OG1 THR A 3 5.912 0.931 -7.957 1.00 12.45 O ATOM 58 CG2 THR A 3 7.337 1.365 -9.858 1.00 64.14 C ATOM 0 H THR A 3 3.100 1.216 -9.496 1.00 41.33 H new ATOM 0 HA THR A 3 5.340 3.128 -9.525 1.00 30.24 H new ATOM 0 HB THR A 3 5.608 0.115 -9.833 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.537 0.227 -7.684 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.012 0.572 -9.534 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.349 1.430 -10.946 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.664 2.315 -9.435 1.00 64.14 H new ATOM 66 N ILE A 4 5.264 3.172 -12.004 1.00 32.41 N ATOM 67 CA ILE A 4 5.188 3.254 -13.456 1.00 71.33 C ATOM 68 C ILE A 4 6.400 3.981 -14.030 1.00 71.42 C ATOM 69 O ILE A 4 6.733 5.086 -13.601 1.00 52.21 O ATOM 70 CB ILE A 4 3.907 3.977 -13.914 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.682 3.378 -13.220 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.760 3.889 -15.426 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.391 4.096 -13.544 1.00 11.41 C ATOM 0 H ILE A 4 5.695 3.981 -11.557 1.00 32.41 H new ATOM 0 HA ILE A 4 5.170 2.230 -13.828 1.00 71.33 H new ATOM 0 HB ILE A 4 3.982 5.028 -13.636 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.588 2.331 -13.508 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.839 3.399 -12.142 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.850 4.404 -15.734 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.621 4.357 -15.903 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.703 2.843 -15.726 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.566 3.617 -13.017 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.465 5.137 -13.231 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.210 4.052 -14.618 1.00 11.41 H new ATOM 144 N THR A 8 8.479 7.116 -8.568 1.00 22.11 N ATOM 145 CA THR A 8 7.611 7.137 -7.398 1.00 25.22 C ATOM 146 C THR A 8 6.803 8.429 -7.335 1.00 43.01 C ATOM 147 O THR A 8 6.879 9.264 -8.236 1.00 74.23 O ATOM 148 CB THR A 8 8.418 6.986 -6.095 1.00 3.42 C ATOM 149 OG1 THR A 8 9.780 6.663 -6.397 1.00 13.10 O ATOM 150 CG2 THR A 8 7.820 5.904 -5.209 1.00 53.44 C ATOM 0 HA THR A 8 6.931 6.291 -7.495 1.00 25.22 H new ATOM 0 HB THR A 8 8.380 7.934 -5.559 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.947 6.809 -7.352 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.407 5.816 -4.295 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.793 6.167 -4.956 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.831 4.952 -5.740 1.00 53.44 H new ATOM 158 N TRP A 9 6.031 8.587 -6.266 1.00 71.44 N ATOM 159 CA TRP A 9 5.209 9.779 -6.086 1.00 31.23 C ATOM 160 C TRP A 9 4.443 9.718 -4.769 1.00 71.24 C ATOM 161 O TRP A 9 4.217 10.742 -4.124 1.00 51.54 O ATOM 162 CB TRP A 9 4.232 9.931 -7.253 1.00 74.52 C ATOM 163 CG TRP A 9 3.585 8.641 -7.658 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.607 7.967 -6.983 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.872 7.869 -8.829 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.268 6.823 -7.664 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.029 6.740 -8.800 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.756 8.021 -9.900 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.048 5.771 -9.800 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.775 7.058 -10.891 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.924 5.946 -10.837 1.00 10.22 C ATOM 0 H TRP A 9 5.957 7.905 -5.511 1.00 71.44 H new ATOM 0 HA TRP A 9 5.870 10.645 -6.060 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.457 10.647 -6.978 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.762 10.348 -8.109 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.165 8.287 -6.051 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.564 6.145 -7.371 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.413 8.876 -9.953 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.395 4.912 -9.759 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.457 7.164 -11.721 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.960 5.213 -11.629 1.00 10.22 H new ATOM 182 N ARG A 10 4.045 8.512 -4.377 1.00 15.41 N ATOM 183 CA ARG A 10 3.303 8.319 -3.137 1.00 63.43 C ATOM 184 C ARG A 10 1.946 9.015 -3.201 1.00 23.11 C ATOM 185 O ARG A 10 1.863 10.243 -3.146 1.00 2.32 O ATOM 186 CB ARG A 10 4.106 8.851 -1.948 1.00 14.11 C ATOM 187 CG ARG A 10 3.557 8.417 -0.599 1.00 21.01 C ATOM 188 CD ARG A 10 2.787 9.541 0.077 1.00 75.32 C ATOM 189 NE ARG A 10 3.652 10.665 0.424 1.00 11.51 N ATOM 190 CZ ARG A 10 4.524 10.639 1.427 1.00 52.11 C ATOM 191 NH1 ARG A 10 4.645 9.552 2.176 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 5.276 11.702 1.681 1.00 54.31 N ATOM 0 H ARG A 10 4.224 7.655 -4.900 1.00 15.41 H new ATOM 0 HA ARG A 10 3.138 7.250 -3.005 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.138 8.512 -2.037 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.123 9.940 -1.990 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.903 7.555 -0.731 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.378 8.099 0.044 1.00 21.01 H new ATOM 0 HD2 ARG A 10 1.993 9.886 -0.585 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.307 9.161 0.979 1.00 75.32 H new ATOM 0 HE ARG A 10 3.583 11.516 -0.134 1.00 11.51 H new ATOM 0 HH11 ARG A 10 4.068 8.733 1.983 1.00 42.42 H new ATOM 0 HH12 ARG A 10 5.315 9.535 2.945 1.00 42.42 H new ATOM 0 HH21 ARG A 10 5.185 12.540 1.107 1.00 54.31 H new ATOM 0 HH22 ARG A 10 5.945 11.681 2.451 1.00 54.31 H new ATOM 206 N THR A 11 0.885 8.223 -3.318 1.00 21.04 N ATOM 207 CA THR A 11 -0.467 8.763 -3.393 1.00 13.24 C ATOM 208 C THR A 11 -1.264 8.420 -2.140 1.00 61.00 C ATOM 209 O THR A 11 -2.022 9.245 -1.629 1.00 23.33 O ATOM 210 CB THR A 11 -1.218 8.229 -4.627 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.605 8.578 -4.545 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.076 6.719 -4.737 1.00 25.31 C ATOM 0 H THR A 11 0.936 7.205 -3.363 1.00 21.04 H new ATOM 0 HA THR A 11 -0.371 9.846 -3.476 1.00 13.24 H new ATOM 0 HB THR A 11 -0.780 8.684 -5.516 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.075 8.236 -5.334 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.615 6.366 -5.616 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.022 6.458 -4.829 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.490 6.249 -3.845 1.00 25.31 H new ATOM 246 N GLN A 13 -1.336 5.711 1.690 1.00 43.14 N ATOM 247 CA GLN A 13 -0.507 5.262 2.802 1.00 11.11 C ATOM 248 C GLN A 13 -0.306 3.751 2.758 1.00 14.44 C ATOM 249 O GLN A 13 -1.034 2.999 3.406 1.00 41.43 O ATOM 250 CB GLN A 13 -1.142 5.665 4.134 1.00 72.13 C ATOM 251 CG GLN A 13 -1.417 7.155 4.251 1.00 34.30 C ATOM 252 CD GLN A 13 -0.388 7.874 5.102 1.00 55.41 C ATOM 253 OE1 GLN A 13 -0.129 7.490 6.243 1.00 41.13 O ATOM 254 NE2 GLN A 13 0.208 8.925 4.549 1.00 22.21 N ATOM 0 HA GLN A 13 0.468 5.742 2.711 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.078 5.120 4.260 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.484 5.361 4.948 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -1.432 7.597 3.255 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.407 7.305 4.681 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -0.036 9.209 3.600 1.00 22.21 H new ATOM 0 HE22 GLN A 13 0.910 9.447 5.073 1.00 22.21 H new ATOM 263 N CYS A 14 0.685 3.313 1.989 1.00 74.43 N ATOM 264 CA CYS A 14 0.981 1.892 1.858 1.00 61.11 C ATOM 265 C CYS A 14 1.137 1.240 3.229 1.00 74.43 C ATOM 266 O CYS A 14 2.164 1.400 3.889 1.00 21.50 O ATOM 267 CB CYS A 14 2.255 1.689 1.036 1.00 32.13 C ATOM 268 SG CYS A 14 2.238 0.194 -0.005 1.00 52.11 S ATOM 0 H CYS A 14 1.297 3.923 1.447 1.00 74.43 H new ATOM 0 HA CYS A 14 0.145 1.418 1.343 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.406 2.561 0.399 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.107 1.637 1.713 1.00 32.13 H new ATOM 0 HG CYS A 14 3.356 0.111 -0.663 1.00 52.11 H new