USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 121 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 132:sc= 1.07 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc=0.000383 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.514 -0.812 -0.086 1.00 0.79 N ATOM 77 CA CYS A 7 -2.462 -0.738 -1.528 1.00 0.57 C ATOM 78 C CYS A 7 -2.800 -2.089 -2.155 1.00 0.39 C ATOM 79 O CYS A 7 -3.958 -2.375 -2.450 1.00 0.42 O ATOM 80 CB CYS A 7 -1.071 -0.299 -1.954 1.00 0.53 C ATOM 81 SG CYS A 7 -0.511 1.248 -1.178 1.00 0.84 S ATOM 0 HA CYS A 7 -3.200 -0.013 -1.872 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.362 -1.091 -1.713 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -1.056 -0.176 -3.037 1.00 0.53 H new ATOM 86 N LEU A 8 -1.784 -2.921 -2.358 1.00 0.39 N ATOM 87 CA LEU A 8 -1.993 -4.247 -2.922 1.00 0.33 C ATOM 88 C LEU A 8 -2.194 -5.272 -1.808 1.00 0.26 C ATOM 89 O LEU A 8 -2.322 -4.914 -0.635 1.00 0.31 O ATOM 90 CB LEU A 8 -0.816 -4.660 -3.822 1.00 0.51 C ATOM 91 CG LEU A 8 -0.636 -3.854 -5.113 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.042 -2.483 -4.834 1.00 1.33 C ATOM 93 CD2 LEU A 8 0.247 -4.615 -6.081 1.00 1.36 C ATOM 0 H LEU A 8 -0.812 -2.701 -2.141 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.892 -4.213 -3.537 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.103 -4.585 -3.240 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -0.940 -5.710 -4.088 1.00 0.51 H new ATOM 0 HG LEU A 8 -1.620 -3.709 -5.558 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.072 -1.938 -5.771 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.704 -1.928 -4.170 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.933 -2.598 -4.360 1.00 1.33 H new ATOM 0 HD21 LEU A 8 0.369 -4.034 -6.995 1.00 1.36 H new ATOM 0 HD22 LEU A 8 1.223 -4.786 -5.626 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -0.215 -5.573 -6.319 1.00 1.36 H new ATOM 105 N THR A 9 -2.202 -6.543 -2.184 1.00 0.32 N ATOM 106 CA THR A 9 -2.424 -7.624 -1.237 1.00 0.43 C ATOM 107 C THR A 9 -1.282 -7.700 -0.216 1.00 0.57 C ATOM 108 O THR A 9 -0.148 -8.055 -0.541 1.00 1.35 O ATOM 109 CB THR A 9 -2.596 -8.978 -1.981 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.840 -10.042 -1.056 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.378 -9.303 -2.837 1.00 0.65 C ATOM 0 H THR A 9 -2.056 -6.851 -3.145 1.00 0.32 H new ATOM 0 HA THR A 9 -3.346 -7.416 -0.693 1.00 0.43 H new ATOM 0 HB THR A 9 -3.459 -8.878 -2.639 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.947 -10.884 -1.546 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.533 -10.256 -3.343 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.235 -8.518 -3.579 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.494 -9.368 -2.202 1.00 0.65 H new ATOM 119 N GLY A 10 -1.581 -7.314 1.015 1.00 0.36 N ATOM 120 CA GLY A 10 -0.588 -7.356 2.067 1.00 0.30 C ATOM 121 C GLY A 10 0.377 -6.189 2.008 1.00 0.20 C ATOM 122 O GLY A 10 1.524 -6.306 2.425 1.00 0.29 O ATOM 0 H GLY A 10 -2.497 -6.971 1.305 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.090 -7.358 3.035 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.028 -8.289 1.996 1.00 0.30 H new ATOM 126 N PHE A 11 -0.078 -5.064 1.478 1.00 0.18 N ATOM 127 CA PHE A 11 0.765 -3.883 1.372 1.00 0.15 C ATOM 128 C PHE A 11 0.347 -2.822 2.370 1.00 0.21 C ATOM 129 O PHE A 11 -0.756 -2.274 2.288 1.00 0.35 O ATOM 130 CB PHE A 11 0.711 -3.296 -0.036 1.00 0.20 C ATOM 131 CG PHE A 11 1.544 -4.035 -1.039 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.391 -5.396 -1.203 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.481 -3.369 -1.806 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.162 -6.088 -2.117 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.256 -4.048 -2.726 1.00 0.42 C ATOM 136 CZ PHE A 11 3.076 -5.396 -2.911 1.00 0.42 C ATOM 0 H PHE A 11 -1.024 -4.944 1.115 1.00 0.18 H new ATOM 0 HA PHE A 11 1.786 -4.196 1.591 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.325 -3.288 -0.375 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.042 -2.258 0.002 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.660 -5.927 -0.610 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.609 -2.304 -1.684 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.057 -7.158 -2.216 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.003 -3.519 -3.299 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.640 -5.919 -3.669 1.00 0.42 H new ATOM 146 N MET A 12 1.231 -2.521 3.296 1.00 0.22 N ATOM 147 CA MET A 12 0.982 -1.472 4.266 1.00 0.32 C ATOM 148 C MET A 12 1.232 -0.110 3.633 1.00 0.28 C ATOM 149 O MET A 12 2.381 0.298 3.427 1.00 0.28 O ATOM 150 CB MET A 12 1.858 -1.661 5.506 1.00 0.46 C ATOM 151 CG MET A 12 1.411 -2.810 6.396 1.00 1.00 C ATOM 152 SD MET A 12 -0.228 -2.544 7.104 1.00 1.85 S ATOM 153 CE MET A 12 -0.410 -4.032 8.092 1.00 2.55 C ATOM 0 H MET A 12 2.132 -2.988 3.399 1.00 0.22 H new ATOM 0 HA MET A 12 -0.060 -1.527 4.580 1.00 0.32 H new ATOM 0 HB2 MET A 12 2.887 -1.835 5.191 1.00 0.46 H new ATOM 0 HB3 MET A 12 1.854 -0.739 6.087 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.407 -3.733 5.816 1.00 1.00 H new ATOM 0 HG3 MET A 12 2.133 -2.943 7.201 1.00 1.00 H new ATOM 0 HE1 MET A 12 -1.377 -4.018 8.595 1.00 2.55 H new ATOM 0 HE2 MET A 12 -0.350 -4.908 7.446 1.00 2.55 H new ATOM 0 HE3 MET A 12 0.386 -4.075 8.836 1.00 2.55 H new ATOM 163 N ARG A 13 0.145 0.563 3.284 1.00 0.30 N ATOM 164 CA ARG A 13 0.215 1.887 2.687 1.00 0.30 C ATOM 165 C ARG A 13 0.475 2.940 3.752 1.00 0.29 C ATOM 166 O ARG A 13 -0.140 2.930 4.817 1.00 0.46 O ATOM 167 CB ARG A 13 -1.091 2.220 1.961 1.00 0.43 C ATOM 168 CG ARG A 13 -1.061 3.563 1.243 1.00 0.53 C ATOM 169 CD ARG A 13 -2.417 3.921 0.655 1.00 0.67 C ATOM 170 NE ARG A 13 -3.419 4.145 1.694 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.716 4.327 1.455 1.00 1.26 C ATOM 172 NH1 ARG A 13 -5.178 4.338 0.209 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.553 4.513 2.467 1.00 1.65 N ATOM 0 H ARG A 13 -0.804 0.209 3.406 1.00 0.30 H new ATOM 0 HA ARG A 13 1.036 1.887 1.970 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.305 1.434 1.237 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.908 2.220 2.682 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.751 4.341 1.941 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.317 3.533 0.447 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.322 4.818 0.043 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.750 3.119 -0.004 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.105 4.163 2.664 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.537 4.206 -0.574 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -6.173 4.478 0.035 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.202 4.516 3.425 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.547 4.653 2.287 1.00 1.65 H new ATOM 187 N THR A 14 1.396 3.836 3.457 1.00 0.20 N ATOM 188 CA THR A 14 1.704 4.940 4.347 1.00 0.24 C ATOM 189 C THR A 14 1.159 6.239 3.758 1.00 0.19 C ATOM 190 O THR A 14 0.826 6.287 2.569 1.00 0.20 O ATOM 191 CB THR A 14 3.228 5.079 4.587 1.00 0.34 C ATOM 192 OG1 THR A 14 3.901 5.515 3.398 1.00 0.72 O ATOM 193 CG2 THR A 14 3.825 3.759 5.052 1.00 0.72 C ATOM 0 H THR A 14 1.949 3.821 2.600 1.00 0.20 H new ATOM 0 HA THR A 14 1.232 4.735 5.308 1.00 0.24 H new ATOM 0 HB THR A 14 3.368 5.829 5.366 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.498 6.261 3.615 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.896 3.881 5.214 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.350 3.453 5.984 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.658 2.996 4.292 1.00 0.72 H new ATOM 201 N PRO A 15 1.059 7.310 4.568 1.00 0.27 N ATOM 202 CA PRO A 15 0.592 8.621 4.104 1.00 0.29 C ATOM 203 C PRO A 15 1.516 9.255 3.060 1.00 0.29 C ATOM 204 O PRO A 15 1.213 10.315 2.518 1.00 0.46 O ATOM 205 CB PRO A 15 0.561 9.471 5.379 1.00 0.45 C ATOM 206 CG PRO A 15 1.477 8.782 6.324 1.00 0.75 C ATOM 207 CD PRO A 15 1.362 7.318 6.009 1.00 0.42 C ATOM 0 HA PRO A 15 -0.373 8.541 3.604 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.892 10.491 5.182 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.448 9.536 5.785 1.00 0.45 H new ATOM 0 HG2 PRO A 15 2.502 9.130 6.199 1.00 0.75 H new ATOM 0 HG3 PRO A 15 1.196 8.983 7.358 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.286 6.784 6.230 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.572 6.841 6.590 1.00 0.42 H new ATOM 215 N ASP A 16 2.637 8.600 2.777 1.00 0.29 N ATOM 216 CA ASP A 16 3.548 9.064 1.735 1.00 0.42 C ATOM 217 C ASP A 16 3.013 8.655 0.373 1.00 0.37 C ATOM 218 O ASP A 16 3.298 9.289 -0.641 1.00 0.60 O ATOM 219 CB ASP A 16 4.942 8.441 1.886 1.00 0.64 C ATOM 220 CG ASP A 16 5.551 8.593 3.260 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.143 9.664 3.520 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.383 7.685 4.099 1.00 1.99 O ATOM 0 H ASP A 16 2.937 7.749 3.252 1.00 0.29 H new ATOM 0 HA ASP A 16 3.622 10.148 1.827 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.880 7.380 1.646 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.610 8.895 1.154 1.00 0.64 H new ATOM 227 N GLY A 17 2.228 7.589 0.364 1.00 0.27 N ATOM 228 CA GLY A 17 1.849 6.960 -0.883 1.00 0.34 C ATOM 229 C GLY A 17 2.683 5.723 -1.129 1.00 0.35 C ATOM 230 O GLY A 17 2.623 5.115 -2.195 1.00 0.66 O ATOM 0 H GLY A 17 1.846 7.147 1.200 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.792 6.694 -0.856 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.980 7.663 -1.706 1.00 0.34 H new ATOM 234 N ARG A 18 3.472 5.359 -0.124 1.00 0.26 N ATOM 235 CA ARG A 18 4.311 4.172 -0.196 1.00 0.27 C ATOM 236 C ARG A 18 3.542 2.959 0.302 1.00 0.25 C ATOM 237 O ARG A 18 2.640 3.087 1.126 1.00 0.46 O ATOM 238 CB ARG A 18 5.588 4.348 0.631 1.00 0.41 C ATOM 239 CG ARG A 18 6.574 5.326 0.023 1.00 1.37 C ATOM 240 CD ARG A 18 7.826 5.453 0.873 1.00 1.54 C ATOM 241 NE ARG A 18 7.545 6.082 2.167 1.00 1.94 N ATOM 242 CZ ARG A 18 8.481 6.416 3.058 1.00 2.66 C ATOM 243 NH1 ARG A 18 9.739 6.061 2.865 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.148 7.077 4.157 1.00 3.54 N ATOM 0 H ARG A 18 3.547 5.873 0.754 1.00 0.26 H new ATOM 0 HA ARG A 18 4.593 4.021 -1.238 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.319 4.690 1.631 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.074 3.379 0.745 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.845 4.995 -0.980 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.102 6.303 -0.081 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.257 4.465 1.035 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.571 6.041 0.337 1.00 1.54 H new ATOM 0 HE ARG A 18 6.572 6.277 2.402 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.997 5.530 2.033 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.452 6.318 3.548 1.00 2.99 H new ATOM 0 HH21 ARG A 18 7.174 7.332 4.324 1.00 3.54 H new ATOM 0 HH22 ARG A 18 8.865 7.331 4.836 1.00 3.54 H new ATOM 258 N CYS A 19 3.901 1.791 -0.200 1.00 0.27 N ATOM 259 CA CYS A 19 3.223 0.560 0.173 1.00 0.38 C ATOM 260 C CYS A 19 4.247 -0.530 0.496 1.00 0.30 C ATOM 261 O CYS A 19 4.885 -1.070 -0.407 1.00 0.38 O ATOM 262 CB CYS A 19 2.312 0.095 -0.972 1.00 0.57 C ATOM 263 SG CYS A 19 1.408 1.440 -1.815 1.00 0.70 S ATOM 0 H CYS A 19 4.661 1.668 -0.869 1.00 0.27 H new ATOM 0 HA CYS A 19 2.616 0.749 1.059 1.00 0.38 H new ATOM 0 HB2 CYS A 19 2.916 -0.436 -1.707 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.590 -0.619 -0.577 1.00 0.57 H new ATOM 268 N LYS A 20 4.416 -0.844 1.774 1.00 0.29 N ATOM 269 CA LYS A 20 5.396 -1.845 2.182 1.00 0.35 C ATOM 270 C LYS A 20 4.722 -3.190 2.430 1.00 0.25 C ATOM 271 O LYS A 20 3.896 -3.312 3.336 1.00 0.32 O ATOM 272 CB LYS A 20 6.140 -1.408 3.448 1.00 0.57 C ATOM 273 CG LYS A 20 6.741 -0.012 3.367 1.00 1.23 C ATOM 274 CD LYS A 20 8.034 0.104 4.176 1.00 1.33 C ATOM 275 CE LYS A 20 7.868 -0.381 5.614 1.00 1.62 C ATOM 276 NZ LYS A 20 6.975 0.494 6.417 1.00 1.70 N ATOM 0 H LYS A 20 3.892 -0.424 2.542 1.00 0.29 H new ATOM 0 HA LYS A 20 6.115 -1.947 1.370 1.00 0.35 H new ATOM 0 HB2 LYS A 20 5.452 -1.447 4.292 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.937 -2.123 3.653 1.00 0.57 H new ATOM 0 HG2 LYS A 20 6.942 0.236 2.325 1.00 1.23 H new ATOM 0 HG3 LYS A 20 6.017 0.716 3.734 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.817 -0.476 3.688 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.363 1.143 4.182 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.466 -1.394 5.607 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.847 -0.430 6.091 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.898 0.118 7.384 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 7.369 1.456 6.450 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.032 0.521 5.980 1.00 1.70 H new ATOM 290 N PRO A 21 5.040 -4.207 1.613 1.00 0.24 N ATOM 291 CA PRO A 21 4.513 -5.571 1.787 1.00 0.30 C ATOM 292 C PRO A 21 4.860 -6.185 3.137 1.00 0.39 C ATOM 293 O PRO A 21 5.953 -5.972 3.673 1.00 0.50 O ATOM 294 CB PRO A 21 5.202 -6.367 0.676 1.00 0.46 C ATOM 295 CG PRO A 21 5.556 -5.352 -0.350 1.00 0.47 C ATOM 296 CD PRO A 21 5.909 -4.111 0.424 1.00 0.35 C ATOM 0 HA PRO A 21 3.424 -5.574 1.743 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.089 -6.880 1.048 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.540 -7.130 0.267 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.395 -5.686 -0.961 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.721 -5.169 -1.027 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.964 -4.090 0.695 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.710 -3.206 -0.150 1.00 0.35 H new ATOM 304 N THR A 22 3.926 -6.944 3.679 1.00 0.47 N ATOM 305 CA THR A 22 4.164 -7.681 4.898 1.00 0.67 C ATOM 306 C THR A 22 4.577 -9.113 4.583 1.00 1.03 C ATOM 307 O THR A 22 3.978 -9.767 3.725 1.00 1.75 O ATOM 308 CB THR A 22 2.911 -7.688 5.790 1.00 0.97 C ATOM 309 OG1 THR A 22 1.775 -8.134 5.036 1.00 1.67 O ATOM 310 CG2 THR A 22 2.637 -6.304 6.359 1.00 0.83 C ATOM 0 H THR A 22 2.991 -7.064 3.289 1.00 0.47 H new ATOM 0 HA THR A 22 4.972 -7.185 5.435 1.00 0.67 H new ATOM 0 HB THR A 22 3.089 -8.372 6.620 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.981 -8.137 5.611 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.746 -6.338 6.986 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.489 -5.981 6.957 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.480 -5.599 5.542 1.00 0.83 H new