USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 134:sc= -0.251 (180deg=-1.16) USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.801 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.495 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0462 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -7.047 -3.530 -0.001 1.00 0.63 N ATOM 88 CA VAL A 8 -7.395 -4.945 0.052 1.00 0.60 C ATOM 89 C VAL A 8 -6.221 -5.802 0.520 1.00 0.39 C ATOM 90 O VAL A 8 -5.134 -5.290 0.832 1.00 0.36 O ATOM 91 CB VAL A 8 -7.901 -5.453 -1.316 1.00 0.85 C ATOM 92 CG1 VAL A 8 -9.130 -4.674 -1.744 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.819 -5.351 -2.376 1.00 1.26 C ATOM 0 HA VAL A 8 -8.200 -5.040 0.781 1.00 0.60 H new ATOM 0 HB VAL A 8 -8.167 -6.504 -1.207 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -9.476 -5.042 -2.710 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.919 -4.803 -1.003 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.880 -3.616 -1.828 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.206 -5.716 -3.327 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -6.513 -4.311 -2.484 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -5.960 -5.953 -2.079 1.00 1.26 H new ATOM 103 N ALA A 9 -6.453 -7.111 0.558 1.00 0.42 N ATOM 104 CA ALA A 9 -5.478 -8.060 1.072 1.00 0.42 C ATOM 105 C ALA A 9 -4.184 -8.025 0.280 1.00 0.38 C ATOM 106 O ALA A 9 -4.168 -8.249 -0.930 1.00 0.84 O ATOM 107 CB ALA A 9 -6.059 -9.468 1.083 1.00 0.66 C ATOM 0 H ALA A 9 -7.320 -7.540 0.234 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.243 -7.767 2.095 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.316 -10.165 1.470 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -6.944 -9.491 1.718 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.333 -9.757 0.068 1.00 0.66 H new ATOM 113 N GLY A 10 -3.109 -7.730 0.982 1.00 0.32 N ATOM 114 CA GLY A 10 -1.813 -7.690 0.363 1.00 0.28 C ATOM 115 C GLY A 10 -1.394 -6.285 0.015 1.00 0.22 C ATOM 116 O GLY A 10 -0.487 -6.092 -0.790 1.00 0.32 O ATOM 0 H GLY A 10 -3.113 -7.516 1.979 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.077 -8.131 1.035 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.825 -8.299 -0.541 1.00 0.28 H new ATOM 120 N TYR A 11 -2.063 -5.287 0.591 1.00 0.14 N ATOM 121 CA TYR A 11 -1.676 -3.906 0.334 1.00 0.14 C ATOM 122 C TYR A 11 -1.456 -3.092 1.599 1.00 0.21 C ATOM 123 O TYR A 11 -2.384 -2.831 2.371 1.00 0.35 O ATOM 124 CB TYR A 11 -2.691 -3.235 -0.581 1.00 0.20 C ATOM 125 CG TYR A 11 -2.627 -3.818 -1.960 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.714 -3.349 -2.887 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.513 -4.807 -2.345 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.679 -3.854 -4.164 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.495 -5.318 -3.621 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.442 -4.947 -4.481 1.00 0.38 C ATOM 131 OH TYR A 11 -2.555 -5.348 -5.809 1.00 0.49 O ATOM 0 H TYR A 11 -2.855 -5.405 1.222 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.708 -3.941 -0.167 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.694 -3.361 -0.174 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.497 -2.163 -0.624 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -1.018 -2.574 -2.603 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.231 -5.184 -1.632 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -1.054 -3.392 -4.914 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.271 -5.989 -3.957 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.130 -6.139 -5.864 1.00 0.49 H new ATOM 141 N MET A 12 -0.206 -2.687 1.789 1.00 0.28 N ATOM 142 CA MET A 12 0.153 -1.766 2.848 1.00 0.40 C ATOM 143 C MET A 12 0.037 -0.353 2.300 1.00 0.34 C ATOM 144 O MET A 12 0.108 -0.151 1.085 1.00 0.41 O ATOM 145 CB MET A 12 1.567 -2.044 3.377 1.00 0.57 C ATOM 146 CG MET A 12 2.697 -1.701 2.411 1.00 1.09 C ATOM 147 SD MET A 12 3.185 0.040 2.472 1.00 2.12 S ATOM 148 CE MET A 12 3.753 0.181 4.165 1.00 2.36 C ATOM 0 H MET A 12 0.580 -2.989 1.214 1.00 0.28 H new ATOM 0 HA MET A 12 -0.523 -1.894 3.694 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.712 -1.478 4.297 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.640 -3.100 3.637 1.00 0.57 H new ATOM 0 HG2 MET A 12 3.563 -2.322 2.640 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.386 -1.949 1.396 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.703 0.715 4.187 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.016 0.729 4.752 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.886 -0.815 4.588 1.00 2.36 H new ATOM 158 N ARG A 13 -0.152 0.618 3.172 1.00 0.39 N ATOM 159 CA ARG A 13 -0.460 1.964 2.723 1.00 0.33 C ATOM 160 C ARG A 13 0.399 2.987 3.440 1.00 0.26 C ATOM 161 O ARG A 13 0.670 2.856 4.634 1.00 0.34 O ATOM 162 CB ARG A 13 -1.942 2.245 2.960 1.00 0.41 C ATOM 163 CG ARG A 13 -2.835 1.127 2.446 1.00 0.56 C ATOM 164 CD ARG A 13 -4.035 0.901 3.343 1.00 0.78 C ATOM 165 NE ARG A 13 -3.674 0.920 4.763 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.029 -0.064 5.404 1.00 2.35 C ATOM 167 NH1 ARG A 13 -2.682 -1.185 4.772 1.00 2.82 N ATOM 168 NH2 ARG A 13 -2.740 0.081 6.691 1.00 3.00 N ATOM 0 H ARG A 13 -0.099 0.504 4.184 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.242 2.042 1.658 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.116 2.384 4.027 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.215 3.179 2.468 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.175 1.369 1.439 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.257 0.205 2.374 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.782 1.671 3.149 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.494 -0.057 3.099 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.933 1.745 5.304 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -2.907 -1.304 3.784 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -2.191 -1.924 5.276 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -3.009 0.934 7.181 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -2.249 -0.661 7.190 1.00 3.00 H new ATOM 182 N THR A 14 0.842 3.989 2.701 1.00 0.20 N ATOM 183 CA THR A 14 1.615 5.073 3.277 1.00 0.24 C ATOM 184 C THR A 14 0.675 6.154 3.821 1.00 0.20 C ATOM 185 O THR A 14 -0.529 6.111 3.560 1.00 0.20 O ATOM 186 CB THR A 14 2.571 5.682 2.235 1.00 0.34 C ATOM 187 OG1 THR A 14 1.847 6.100 1.070 1.00 0.39 O ATOM 188 CG2 THR A 14 3.640 4.682 1.836 1.00 0.50 C ATOM 0 H THR A 14 0.678 4.074 1.698 1.00 0.20 H new ATOM 0 HA THR A 14 2.213 4.671 4.095 1.00 0.24 H new ATOM 0 HB THR A 14 3.050 6.550 2.688 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.436 6.627 0.490 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.304 5.134 1.099 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.216 4.395 2.716 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.169 3.798 1.406 1.00 0.50 H new ATOM 196 N PRO A 15 1.196 7.130 4.592 1.00 0.30 N ATOM 197 CA PRO A 15 0.386 8.242 5.118 1.00 0.35 C ATOM 198 C PRO A 15 -0.289 9.064 4.014 1.00 0.32 C ATOM 199 O PRO A 15 -1.259 9.780 4.264 1.00 0.44 O ATOM 200 CB PRO A 15 1.402 9.105 5.875 1.00 0.50 C ATOM 201 CG PRO A 15 2.527 8.180 6.196 1.00 0.79 C ATOM 202 CD PRO A 15 2.596 7.206 5.055 1.00 0.44 C ATOM 0 HA PRO A 15 -0.433 7.877 5.737 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.741 9.943 5.265 1.00 0.50 H new ATOM 0 HB3 PRO A 15 0.966 9.526 6.781 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.464 8.726 6.301 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.352 7.664 7.140 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.263 7.556 4.267 1.00 0.44 H new ATOM 0 HD3 PRO A 15 2.967 6.233 5.378 1.00 0.44 H new ATOM 210 N ASP A 16 0.236 8.954 2.796 1.00 0.30 N ATOM 211 CA ASP A 16 -0.339 9.639 1.638 1.00 0.39 C ATOM 212 C ASP A 16 -1.552 8.885 1.110 1.00 0.38 C ATOM 213 O ASP A 16 -2.308 9.401 0.288 1.00 0.58 O ATOM 214 CB ASP A 16 0.696 9.773 0.515 1.00 0.55 C ATOM 215 CG ASP A 16 1.841 10.697 0.875 1.00 1.26 C ATOM 216 OD1 ASP A 16 1.723 11.921 0.648 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.866 10.200 1.390 1.00 1.95 O ATOM 0 H ASP A 16 1.062 8.395 2.584 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.647 10.632 1.964 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.093 8.787 0.275 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.204 10.146 -0.383 1.00 0.55 H new ATOM 222 N GLY A 17 -1.735 7.661 1.586 1.00 0.28 N ATOM 223 CA GLY A 17 -2.827 6.833 1.118 1.00 0.35 C ATOM 224 C GLY A 17 -2.465 6.099 -0.151 1.00 0.27 C ATOM 225 O GLY A 17 -3.320 5.842 -1.000 1.00 0.38 O ATOM 0 H GLY A 17 -1.142 7.225 2.292 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.096 6.113 1.891 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.705 7.454 0.942 1.00 0.35 H new ATOM 229 N ARG A 18 -1.186 5.786 -0.290 1.00 0.20 N ATOM 230 CA ARG A 18 -0.699 5.054 -1.449 1.00 0.23 C ATOM 231 C ARG A 18 -0.695 3.566 -1.150 1.00 0.24 C ATOM 232 O ARG A 18 -0.056 3.121 -0.192 1.00 0.33 O ATOM 233 CB ARG A 18 0.714 5.516 -1.822 1.00 0.37 C ATOM 234 CG ARG A 18 1.261 4.880 -3.094 1.00 0.93 C ATOM 235 CD ARG A 18 2.697 5.306 -3.358 1.00 1.57 C ATOM 236 NE ARG A 18 2.838 6.759 -3.458 1.00 2.09 N ATOM 237 CZ ARG A 18 3.919 7.377 -3.938 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.948 6.675 -4.393 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.968 8.703 -3.959 1.00 3.79 N ATOM 0 H ARG A 18 -0.464 6.029 0.388 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.361 5.251 -2.292 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.710 6.599 -1.943 1.00 0.37 H new ATOM 0 HB3 ARG A 18 1.389 5.290 -0.996 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.212 3.794 -3.009 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.635 5.162 -3.941 1.00 0.93 H new ATOM 0 HD2 ARG A 18 3.336 4.936 -2.556 1.00 1.57 H new ATOM 0 HD3 ARG A 18 3.046 4.845 -4.282 1.00 1.57 H new ATOM 0 HE ARG A 18 2.060 7.337 -3.140 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.917 5.656 -4.378 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.771 7.154 -4.758 1.00 3.52 H new ATOM 0 HH21 ARG A 18 3.180 9.248 -3.609 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.793 9.177 -4.325 1.00 3.79 H new ATOM 253 N CYS A 19 -1.408 2.806 -1.964 1.00 0.31 N ATOM 254 CA CYS A 19 -1.515 1.369 -1.765 1.00 0.36 C ATOM 255 C CYS A 19 -0.433 0.627 -2.523 1.00 0.36 C ATOM 256 O CYS A 19 -0.447 0.545 -3.754 1.00 0.58 O ATOM 257 CB CYS A 19 -2.898 0.862 -2.176 1.00 0.50 C ATOM 258 SG CYS A 19 -4.244 1.433 -1.088 1.00 0.70 S ATOM 0 H CYS A 19 -1.922 3.160 -2.770 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.378 1.173 -0.701 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.105 1.186 -3.196 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.888 -0.228 -2.184 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.377 0.957 -1.513 1.00 0.70 H new ATOM 263 N LYS A 20 0.520 0.114 -1.767 1.00 0.32 N ATOM 264 CA LYS A 20 1.573 -0.728 -2.299 1.00 0.37 C ATOM 265 C LYS A 20 1.336 -2.153 -1.828 1.00 0.28 C ATOM 266 O LYS A 20 0.559 -2.366 -0.902 1.00 0.33 O ATOM 267 CB LYS A 20 2.940 -0.260 -1.789 1.00 0.57 C ATOM 268 CG LYS A 20 3.344 1.125 -2.251 1.00 0.95 C ATOM 269 CD LYS A 20 4.689 1.521 -1.665 1.00 1.22 C ATOM 270 CE LYS A 20 4.626 1.654 -0.152 1.00 1.60 C ATOM 271 NZ LYS A 20 5.930 2.079 0.414 1.00 2.50 N ATOM 0 H LYS A 20 0.585 0.271 -0.761 1.00 0.32 H new ATOM 0 HA LYS A 20 1.563 -0.672 -3.388 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.932 -0.277 -0.699 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.698 -0.973 -2.114 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.396 1.149 -3.340 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.585 1.848 -1.952 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.437 0.775 -1.934 1.00 1.22 H new ATOM 0 HD3 LYS A 20 5.011 2.467 -2.100 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.858 2.379 0.118 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.332 0.700 0.286 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.850 2.159 1.448 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.658 1.375 0.177 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.198 3.001 0.015 1.00 2.50 H new ATOM 285 N PRO A 21 1.974 -3.146 -2.456 1.00 0.28 N ATOM 286 CA PRO A 21 1.961 -4.522 -1.957 1.00 0.33 C ATOM 287 C PRO A 21 2.354 -4.587 -0.480 1.00 0.37 C ATOM 288 O PRO A 21 2.938 -3.644 0.056 1.00 0.50 O ATOM 289 CB PRO A 21 3.019 -5.212 -2.820 1.00 0.54 C ATOM 290 CG PRO A 21 3.006 -4.450 -4.093 1.00 0.60 C ATOM 291 CD PRO A 21 2.749 -3.019 -3.701 1.00 0.37 C ATOM 0 HA PRO A 21 0.975 -4.982 -2.019 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.001 -5.180 -2.347 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.777 -6.262 -2.982 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.955 -4.549 -4.619 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.230 -4.819 -4.764 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.678 -2.472 -3.543 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.191 -2.485 -4.470 1.00 0.37 H new ATOM 299 N THR A 22 2.027 -5.690 0.179 1.00 0.39 N ATOM 300 CA THR A 22 2.431 -5.907 1.562 1.00 0.50 C ATOM 301 C THR A 22 3.947 -5.826 1.694 1.00 0.71 C ATOM 302 O THR A 22 4.483 -5.565 2.773 1.00 0.94 O ATOM 303 CB THR A 22 1.945 -7.274 2.068 1.00 0.59 C ATOM 304 OG1 THR A 22 1.851 -8.188 0.966 1.00 1.00 O ATOM 305 CG2 THR A 22 0.599 -7.153 2.762 1.00 0.67 C ATOM 0 H THR A 22 1.481 -6.452 -0.224 1.00 0.39 H new ATOM 0 HA THR A 22 1.975 -5.125 2.169 1.00 0.50 H new ATOM 0 HB THR A 22 2.665 -7.651 2.794 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.543 -9.060 1.290 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.279 -8.135 3.110 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.688 -6.478 3.613 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.137 -6.759 2.062 1.00 0.67 H new