USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 Single : A 8 LYS NZ :NH3+ -115:sc= -2.17 (180deg=-3.86!) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.81 F(o=-10!,f=-1.8) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.975 6.430 0.770 1.00 0.24 N ATOM 60 CA LEU A 5 9.842 4.976 1.041 1.00 0.45 C ATOM 61 C LEU A 5 9.730 4.272 -0.309 1.00 0.61 C ATOM 62 O LEU A 5 10.394 3.280 -0.563 1.00 0.88 O ATOM 63 CB LEU A 5 8.583 4.717 1.874 1.00 0.55 C ATOM 64 CG LEU A 5 8.781 5.262 3.291 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.434 5.309 4.013 1.00 0.72 C ATOM 66 CD2 LEU A 5 9.737 4.347 4.062 1.00 0.74 C ATOM 0 HA LEU A 5 10.701 4.604 1.599 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.722 5.195 1.407 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.373 3.648 1.911 1.00 0.55 H new ATOM 0 HG LEU A 5 9.201 6.266 3.236 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.575 5.697 5.022 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.751 5.959 3.467 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.014 4.304 4.066 1.00 0.72 H new ATOM 0 HD21 LEU A 5 9.878 4.735 5.071 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.316 3.343 4.115 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.698 4.311 3.550 1.00 0.74 H new ATOM 78 N ALA A 6 8.914 4.803 -1.195 1.00 0.51 N ATOM 79 CA ALA A 6 8.782 4.191 -2.548 1.00 0.72 C ATOM 80 C ALA A 6 10.153 4.239 -3.234 1.00 0.81 C ATOM 81 O ALA A 6 10.577 3.295 -3.868 1.00 1.10 O ATOM 82 CB ALA A 6 7.759 4.982 -3.370 1.00 0.65 C ATOM 0 H ALA A 6 8.339 5.630 -1.035 1.00 0.51 H new ATOM 0 HA ALA A 6 8.443 3.158 -2.466 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.663 4.534 -4.359 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.793 4.960 -2.866 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.093 6.015 -3.470 1.00 0.65 H new ATOM 105 N LYS A 8 12.746 3.886 -1.912 1.00 0.76 N ATOM 106 CA LYS A 8 13.654 3.197 -0.959 1.00 0.77 C ATOM 107 C LYS A 8 13.319 1.719 -0.867 1.00 0.69 C ATOM 108 O LYS A 8 14.139 0.876 -1.171 1.00 0.64 O ATOM 109 CB LYS A 8 13.505 3.815 0.427 1.00 0.88 C ATOM 110 CG LYS A 8 14.629 3.288 1.314 1.00 0.86 C ATOM 111 CD LYS A 8 15.763 4.322 1.377 1.00 0.98 C ATOM 112 CE LYS A 8 16.365 4.563 -0.016 1.00 1.01 C ATOM 113 NZ LYS A 8 15.585 5.621 -0.735 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.676 3.312 -1.320 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.550 4.902 0.364 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.535 3.560 0.853 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.251 3.086 2.316 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.005 2.344 0.919 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.382 5.260 1.780 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.540 3.974 2.058 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.407 4.868 0.077 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.354 3.637 -0.591 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.121 5.205 -1.568 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.864 6.014 -0.097 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.228 6.379 -1.040 1.00 1.41 H new ATOM 127 N ALA A 9 12.142 1.393 -0.406 1.00 0.71 N ATOM 128 CA ALA A 9 11.784 -0.041 -0.245 1.00 0.66 C ATOM 129 C ALA A 9 12.778 -0.634 0.762 1.00 0.62 C ATOM 130 O ALA A 9 13.772 -1.219 0.379 1.00 0.54 O ATOM 131 CB ALA A 9 11.889 -0.765 -1.597 1.00 0.61 C ATOM 0 H ALA A 9 11.416 2.057 -0.135 1.00 0.71 H new ATOM 0 HA ALA A 9 10.760 -0.156 0.110 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.625 -1.815 -1.469 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.207 -0.304 -2.311 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.910 -0.691 -1.971 1.00 0.61 H new ATOM 137 N PRO A 10 12.525 -0.436 2.044 1.00 0.69 N ATOM 138 CA PRO A 10 13.405 -0.896 3.175 1.00 0.67 C ATOM 139 C PRO A 10 14.061 -2.278 2.984 1.00 0.56 C ATOM 140 O PRO A 10 14.732 -2.777 3.869 1.00 0.56 O ATOM 141 CB PRO A 10 12.473 -0.900 4.400 1.00 0.78 C ATOM 142 CG PRO A 10 11.130 -0.438 3.916 1.00 0.85 C ATOM 143 CD PRO A 10 11.354 0.261 2.579 1.00 0.81 C ATOM 0 HA PRO A 10 14.263 -0.230 3.264 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.407 -1.898 4.834 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.853 -0.239 5.179 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.450 -1.282 3.801 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.674 0.242 4.635 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.490 0.164 1.922 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.540 1.327 2.706 1.00 0.81 H new ATOM 168 N PHE A 12 16.041 -2.650 0.350 1.00 0.36 N ATOM 169 CA PHE A 12 17.332 -2.229 -0.264 1.00 0.35 C ATOM 170 C PHE A 12 18.386 -2.187 0.847 1.00 0.35 C ATOM 171 O PHE A 12 19.527 -2.562 0.661 1.00 0.33 O ATOM 172 CB PHE A 12 17.172 -0.827 -0.871 1.00 0.47 C ATOM 173 CG PHE A 12 17.328 0.205 0.221 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.364 0.303 1.229 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.451 1.040 0.245 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.517 1.232 2.258 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.602 1.976 1.275 1.00 0.77 C ATOM 178 CZ PHE A 12 17.634 2.067 2.282 1.00 0.80 C ATOM 0 HA PHE A 12 17.631 -2.924 -1.049 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.918 -0.667 -1.649 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.194 -0.731 -1.342 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.498 -0.343 1.211 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.200 0.962 -0.530 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.771 1.305 3.036 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.464 2.627 1.293 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.752 2.786 3.080 1.00 0.80 H new ATOM 188 N ALA A 13 17.985 -1.731 2.008 1.00 0.44 N ATOM 189 CA ALA A 13 18.915 -1.645 3.162 1.00 0.47 C ATOM 190 C ALA A 13 19.585 -3.004 3.349 1.00 0.33 C ATOM 191 O ALA A 13 20.791 -3.121 3.333 1.00 0.34 O ATOM 192 CB ALA A 13 18.117 -1.281 4.422 1.00 0.61 C ATOM 0 H ALA A 13 17.036 -1.411 2.202 1.00 0.44 H new ATOM 0 HA ALA A 13 19.673 -0.883 2.984 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.793 -1.216 5.275 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.624 -0.320 4.275 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.367 -2.048 4.612 1.00 0.61 H new ATOM 198 N ARG A 14 18.806 -4.036 3.515 1.00 0.27 N ATOM 199 CA ARG A 14 19.393 -5.388 3.694 1.00 0.21 C ATOM 200 C ARG A 14 19.949 -5.900 2.355 1.00 0.17 C ATOM 201 O ARG A 14 20.968 -6.583 2.317 1.00 0.25 O ATOM 202 CB ARG A 14 18.321 -6.337 4.241 1.00 0.34 C ATOM 203 CG ARG A 14 17.712 -5.702 5.485 1.00 0.45 C ATOM 204 CD ARG A 14 16.778 -6.701 6.174 1.00 0.58 C ATOM 205 NE ARG A 14 15.407 -6.594 5.592 1.00 0.63 N ATOM 206 CZ ARG A 14 14.377 -6.484 6.371 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.202 -5.403 7.061 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.527 -7.456 6.457 1.00 0.90 N ATOM 0 H ARG A 14 17.787 -3.999 3.534 1.00 0.27 H new ATOM 0 HA ARG A 14 20.216 -5.341 4.407 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.552 -6.515 3.490 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.759 -7.305 4.484 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.501 -5.395 6.171 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.160 -4.803 5.212 1.00 0.45 H new ATOM 0 HD2 ARG A 14 17.158 -7.715 6.049 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.745 -6.503 7.245 1.00 0.58 H new ATOM 0 HE ARG A 14 15.281 -6.607 4.580 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.874 -4.639 6.991 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.392 -5.315 7.674 1.00 0.78 H new ATOM 0 HH21 ARG A 14 13.668 -8.307 5.912 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.716 -7.371 7.070 1.00 0.90 H new ATOM 239 N LEU A 16 21.590 -4.449 0.302 1.00 0.35 N ATOM 240 CA LEU A 16 22.997 -4.002 0.161 1.00 0.48 C ATOM 241 C LEU A 16 23.706 -4.332 1.461 1.00 0.45 C ATOM 242 O LEU A 16 24.889 -4.566 1.487 1.00 0.55 O ATOM 243 CB LEU A 16 23.124 -2.517 -0.139 1.00 0.57 C ATOM 244 CG LEU A 16 22.490 -1.681 0.981 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.539 -1.361 2.049 1.00 0.64 C ATOM 246 CD2 LEU A 16 21.950 -0.372 0.399 1.00 0.68 C ATOM 0 HA LEU A 16 23.445 -4.517 -0.689 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.176 -2.251 -0.247 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.639 -2.290 -1.088 1.00 0.57 H new ATOM 0 HG LEU A 16 21.675 -2.248 1.431 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.082 -0.767 2.841 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.926 -2.290 2.469 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.356 -0.798 1.599 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.500 0.222 1.195 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.767 0.189 -0.054 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.198 -0.593 -0.358 1.00 0.68 H new ATOM 258 N ALA A 17 22.978 -4.380 2.547 1.00 0.34 N ATOM 259 CA ALA A 17 23.615 -4.734 3.844 1.00 0.36 C ATOM 260 C ALA A 17 24.494 -5.955 3.599 1.00 0.42 C ATOM 261 O ALA A 17 25.606 -6.038 4.078 1.00 0.50 O ATOM 262 CB ALA A 17 22.548 -5.065 4.892 1.00 0.34 C ATOM 0 H ALA A 17 21.977 -4.190 2.589 1.00 0.34 H new ATOM 0 HA ALA A 17 24.204 -3.897 4.218 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.031 -5.322 5.835 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.902 -4.200 5.039 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.951 -5.910 4.549 1.00 0.34 H new ATOM 268 N ASN A 18 24.014 -6.898 2.820 1.00 0.44 N ATOM 269 CA ASN A 18 24.865 -8.093 2.523 1.00 0.59 C ATOM 270 C ASN A 18 26.003 -7.695 1.555 1.00 0.69 C ATOM 271 O ASN A 18 26.945 -8.437 1.364 1.00 0.82 O ATOM 272 CB ASN A 18 24.018 -9.211 1.901 1.00 0.63 C ATOM 273 CG ASN A 18 23.127 -8.654 0.798 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.236 -7.412 0.453 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.319 -9.363 0.239 1.00 0.52 N flip ATOM 0 H ASN A 18 23.091 -6.893 2.386 1.00 0.44 H new ATOM 0 HA ASN A 18 25.295 -8.459 3.455 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.669 -9.985 1.495 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.405 -9.681 2.670 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.229 -10.343 0.507 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.729 -8.980 -0.500 1.00 0.52 H new ATOM 282 N TYR A 19 25.928 -6.521 0.963 1.00 0.68 N ATOM 283 CA TYR A 19 27.001 -6.051 0.028 1.00 0.82 C ATOM 284 C TYR A 19 26.696 -4.630 -0.468 1.00 0.82 C ATOM 285 O TYR A 19 27.486 -3.726 -0.295 1.00 0.89 O ATOM 286 CB TYR A 19 27.126 -7.013 -1.167 1.00 0.95 C ATOM 287 CG TYR A 19 25.988 -6.791 -2.137 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.130 -5.873 -3.187 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.783 -7.483 -1.972 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.065 -5.649 -4.067 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.722 -7.260 -2.857 1.00 0.78 C ATOM 292 CZ TYR A 19 23.862 -6.341 -3.901 1.00 0.88 C ATOM 293 OH TYR A 19 22.812 -6.118 -4.765 1.00 0.91 O ATOM 0 H TYR A 19 25.159 -5.863 1.091 1.00 0.68 H new ATOM 0 HA TYR A 19 27.948 -6.036 0.568 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.079 -6.856 -1.671 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.118 -8.045 -0.815 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.060 -5.339 -3.317 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.672 -8.189 -1.162 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.173 -4.941 -4.875 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.794 -7.799 -2.733 1.00 0.78 H new ATOM 0 HH TYR A 19 22.052 -6.681 -4.508 1.00 0.91 H new