USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 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 -157:sc= -0.216 (180deg=-0.909) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0.0374 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.249 (180deg=-0.932) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0224 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.743 -3.294 -0.471 1.00 0.63 N ATOM 88 CA VAL A 8 -7.205 -4.624 -0.109 1.00 0.60 C ATOM 89 C VAL A 8 -6.077 -5.447 0.535 1.00 0.39 C ATOM 90 O VAL A 8 -4.964 -4.949 0.742 1.00 0.36 O ATOM 91 CB VAL A 8 -7.805 -5.348 -1.349 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.714 -5.893 -2.263 1.00 1.46 C ATOM 93 CG2 VAL A 8 -8.784 -6.445 -0.941 1.00 1.26 C ATOM 0 HA VAL A 8 -7.995 -4.522 0.635 1.00 0.60 H new ATOM 0 HB VAL A 8 -8.365 -4.603 -1.915 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.171 -6.392 -3.118 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.089 -5.072 -2.614 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -6.101 -6.606 -1.712 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -9.182 -6.928 -1.834 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.268 -7.184 -0.328 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -9.603 -6.008 -0.369 1.00 1.26 H new ATOM 103 N ALA A 9 -6.385 -6.688 0.894 1.00 0.42 N ATOM 104 CA ALA A 9 -5.416 -7.575 1.517 1.00 0.42 C ATOM 105 C ALA A 9 -4.189 -7.750 0.643 1.00 0.38 C ATOM 106 O ALA A 9 -4.294 -7.958 -0.566 1.00 0.84 O ATOM 107 CB ALA A 9 -6.049 -8.922 1.823 1.00 0.66 C ATOM 0 H ALA A 9 -7.307 -7.103 0.762 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.097 -7.118 2.454 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.310 -9.574 2.289 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -6.890 -8.783 2.502 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.402 -9.377 0.897 1.00 0.66 H new ATOM 113 N GLY A 10 -3.031 -7.659 1.265 1.00 0.32 N ATOM 114 CA GLY A 10 -1.794 -7.726 0.529 1.00 0.28 C ATOM 115 C GLY A 10 -1.285 -6.349 0.160 1.00 0.22 C ATOM 116 O GLY A 10 -0.322 -6.225 -0.593 1.00 0.32 O ATOM 0 H GLY A 10 -2.925 -7.539 2.272 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.043 -8.243 1.126 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.941 -8.314 -0.377 1.00 0.28 H new ATOM 120 N TYR A 11 -1.945 -5.311 0.672 1.00 0.14 N ATOM 121 CA TYR A 11 -1.523 -3.943 0.413 1.00 0.14 C ATOM 122 C TYR A 11 -1.383 -3.129 1.689 1.00 0.21 C ATOM 123 O TYR A 11 -2.354 -2.922 2.425 1.00 0.35 O ATOM 124 CB TYR A 11 -2.494 -3.262 -0.539 1.00 0.20 C ATOM 125 CG TYR A 11 -2.503 -3.892 -1.903 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.588 -3.494 -2.864 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.436 -4.860 -2.241 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.597 -4.042 -4.124 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.458 -5.415 -3.502 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.503 -5.101 -4.400 1.00 0.38 C ATOM 131 OH TYR A 11 -2.554 -5.554 -5.704 1.00 0.49 O ATOM 0 H TYR A 11 -2.770 -5.395 1.266 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.537 -3.994 -0.049 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.498 -3.302 -0.118 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.229 -2.209 -0.631 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.855 -2.740 -2.619 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.157 -5.184 -1.505 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.929 -3.675 -4.889 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.244 -6.105 -3.772 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.208 -6.280 -5.773 1.00 0.49 H new ATOM 141 N MET A 12 -0.165 -2.673 1.941 1.00 0.28 N ATOM 142 CA MET A 12 0.089 -1.739 3.021 1.00 0.40 C ATOM 143 C MET A 12 -0.066 -0.328 2.474 1.00 0.34 C ATOM 144 O MET A 12 -0.084 -0.129 1.258 1.00 0.41 O ATOM 145 CB MET A 12 1.488 -1.937 3.616 1.00 0.57 C ATOM 146 CG MET A 12 2.623 -1.558 2.685 1.00 1.09 C ATOM 147 SD MET A 12 4.243 -1.759 3.453 1.00 2.12 S ATOM 148 CE MET A 12 4.106 -0.648 4.855 1.00 2.36 C ATOM 0 H MET A 12 0.664 -2.937 1.409 1.00 0.28 H new ATOM 0 HA MET A 12 -0.625 -1.912 3.826 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.569 -1.345 4.528 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.603 -2.982 3.903 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.572 -2.172 1.786 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.500 -0.522 2.370 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.102 -0.346 5.179 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.535 0.234 4.566 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.597 -1.157 5.674 1.00 2.36 H new ATOM 158 N ARG A 13 -0.195 0.650 3.342 1.00 0.39 N ATOM 159 CA ARG A 13 -0.468 1.999 2.884 1.00 0.33 C ATOM 160 C ARG A 13 0.639 2.953 3.284 1.00 0.26 C ATOM 161 O ARG A 13 1.291 2.780 4.315 1.00 0.34 O ATOM 162 CB ARG A 13 -1.808 2.503 3.429 1.00 0.41 C ATOM 163 CG ARG A 13 -3.032 1.793 2.860 1.00 0.56 C ATOM 164 CD ARG A 13 -3.201 0.389 3.416 1.00 0.78 C ATOM 165 NE ARG A 13 -3.254 0.363 4.883 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.264 -0.759 5.617 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.177 -1.946 5.029 1.00 2.82 N ATOM 168 NH2 ARG A 13 -3.329 -0.686 6.941 1.00 3.00 N ATOM 0 H ARG A 13 -0.117 0.543 4.353 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.519 1.966 1.796 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.810 2.390 4.513 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.893 3.569 3.219 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.924 2.378 3.083 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.947 1.743 1.774 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.116 -0.048 3.016 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.374 -0.234 3.075 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.285 1.256 5.375 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.102 -2.008 4.014 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -3.185 -2.796 5.593 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -3.371 0.224 7.400 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -3.337 -1.540 7.499 1.00 3.00 H new ATOM 182 N THR A 14 0.862 3.946 2.444 1.00 0.20 N ATOM 183 CA THR A 14 1.753 5.040 2.787 1.00 0.24 C ATOM 184 C THR A 14 1.008 6.019 3.697 1.00 0.20 C ATOM 185 O THR A 14 -0.198 5.862 3.898 1.00 0.20 O ATOM 186 CB THR A 14 2.228 5.780 1.520 1.00 0.34 C ATOM 187 OG1 THR A 14 1.110 6.392 0.863 1.00 0.39 O ATOM 188 CG2 THR A 14 2.910 4.824 0.563 1.00 0.50 C ATOM 0 H THR A 14 0.439 4.018 1.519 1.00 0.20 H new ATOM 0 HA THR A 14 2.627 4.636 3.298 1.00 0.24 H new ATOM 0 HB THR A 14 2.942 6.546 1.821 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.388 6.723 -0.016 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.237 5.368 -0.323 1.00 0.50 H new ATOM 0 HG22 THR A 14 3.774 4.374 1.052 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.210 4.041 0.271 1.00 0.50 H new ATOM 196 N PRO A 15 1.686 7.042 4.251 1.00 0.30 N ATOM 197 CA PRO A 15 1.006 8.130 4.974 1.00 0.35 C ATOM 198 C PRO A 15 0.042 8.888 4.055 1.00 0.32 C ATOM 199 O PRO A 15 -0.807 9.658 4.508 1.00 0.44 O ATOM 200 CB PRO A 15 2.155 9.040 5.430 1.00 0.50 C ATOM 201 CG PRO A 15 3.374 8.181 5.375 1.00 0.79 C ATOM 202 CD PRO A 15 3.147 7.214 4.251 1.00 0.44 C ATOM 0 HA PRO A 15 0.399 7.766 5.803 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.254 9.908 4.778 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.983 9.417 6.438 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.267 8.781 5.199 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.524 7.655 6.318 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.507 7.608 3.301 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.664 6.270 4.421 1.00 0.44 H new ATOM 210 N ASP A 16 0.193 8.658 2.758 1.00 0.30 N ATOM 211 CA ASP A 16 -0.664 9.257 1.741 1.00 0.39 C ATOM 212 C ASP A 16 -1.857 8.343 1.450 1.00 0.38 C ATOM 213 O ASP A 16 -2.820 8.737 0.791 1.00 0.58 O ATOM 214 CB ASP A 16 0.172 9.502 0.477 1.00 0.55 C ATOM 215 CG ASP A 16 -0.642 9.894 -0.740 1.00 1.26 C ATOM 216 OD1 ASP A 16 -1.392 10.892 -0.652 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.550 9.204 -1.777 1.00 1.95 O ATOM 0 H ASP A 16 0.917 8.048 2.379 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.060 10.209 2.096 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.899 10.288 0.682 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.736 8.598 0.247 1.00 0.55 H new ATOM 222 N GLY A 17 -1.796 7.123 1.981 1.00 0.28 N ATOM 223 CA GLY A 17 -2.843 6.144 1.754 1.00 0.35 C ATOM 224 C GLY A 17 -2.731 5.537 0.380 1.00 0.27 C ATOM 225 O GLY A 17 -3.721 5.119 -0.217 1.00 0.38 O ATOM 0 H GLY A 17 -1.031 6.795 2.570 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.780 5.359 2.508 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.818 6.617 1.867 1.00 0.35 H new ATOM 229 N ARG A 18 -1.508 5.498 -0.121 1.00 0.20 N ATOM 230 CA ARG A 18 -1.223 4.902 -1.406 1.00 0.23 C ATOM 231 C ARG A 18 -1.160 3.393 -1.232 1.00 0.24 C ATOM 232 O ARG A 18 -0.453 2.896 -0.341 1.00 0.33 O ATOM 233 CB ARG A 18 0.102 5.442 -1.949 1.00 0.37 C ATOM 234 CG ARG A 18 0.317 5.195 -3.430 1.00 0.93 C ATOM 235 CD ARG A 18 -0.727 5.909 -4.273 1.00 1.57 C ATOM 236 NE ARG A 18 -0.823 7.339 -3.945 1.00 2.09 N ATOM 237 CZ ARG A 18 -1.362 8.264 -4.742 1.00 3.01 C ATOM 238 NH1 ARG A 18 -1.787 7.944 -5.960 1.00 3.52 N ATOM 239 NH2 ARG A 18 -1.479 9.514 -4.315 1.00 3.79 N ATOM 0 H ARG A 18 -0.689 5.879 0.354 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.006 5.153 -2.122 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.148 6.515 -1.761 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.922 4.986 -1.394 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.312 5.536 -3.716 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.277 4.124 -3.631 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -0.479 5.796 -5.328 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -1.698 5.437 -4.122 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.452 7.645 -3.046 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -1.703 6.984 -6.294 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -2.197 8.659 -6.561 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -1.158 9.766 -3.380 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -1.890 10.224 -4.921 1.00 3.79 H new ATOM 253 N CYS A 19 -1.927 2.676 -2.042 1.00 0.31 N ATOM 254 CA CYS A 19 -2.003 1.227 -1.946 1.00 0.36 C ATOM 255 C CYS A 19 -0.811 0.576 -2.630 1.00 0.36 C ATOM 256 O CYS A 19 -0.746 0.486 -3.855 1.00 0.58 O ATOM 257 CB CYS A 19 -3.304 0.705 -2.562 1.00 0.50 C ATOM 258 SG CYS A 19 -4.810 1.577 -2.004 1.00 0.70 S ATOM 0 H CYS A 19 -2.508 3.079 -2.777 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.987 0.965 -0.888 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.235 0.784 -3.647 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.404 -0.354 -2.325 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.851 1.060 -2.586 1.00 0.70 H new ATOM 263 N LYS A 20 0.141 0.154 -1.825 1.00 0.32 N ATOM 264 CA LYS A 20 1.280 -0.600 -2.305 1.00 0.37 C ATOM 265 C LYS A 20 1.210 -1.993 -1.706 1.00 0.28 C ATOM 266 O LYS A 20 0.515 -2.189 -0.720 1.00 0.33 O ATOM 267 CB LYS A 20 2.582 0.098 -1.904 1.00 0.57 C ATOM 268 CG LYS A 20 2.677 0.373 -0.416 1.00 0.95 C ATOM 269 CD LYS A 20 3.951 1.114 -0.055 1.00 1.22 C ATOM 270 CE LYS A 20 3.927 1.534 1.402 1.00 1.60 C ATOM 271 NZ LYS A 20 5.123 2.330 1.787 1.00 2.50 N ATOM 0 H LYS A 20 0.147 0.324 -0.819 1.00 0.32 H new ATOM 0 HA LYS A 20 1.260 -0.665 -3.393 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.427 -0.520 -2.208 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.665 1.039 -2.447 1.00 0.57 H new ATOM 0 HG2 LYS A 20 1.814 0.960 -0.100 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.639 -0.570 0.130 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.815 0.476 -0.241 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.060 1.992 -0.691 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.028 2.120 1.593 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.868 0.646 2.031 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.901 2.908 2.623 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.911 1.688 2.009 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.395 2.952 0.999 1.00 2.50 H new ATOM 285 N PRO A 21 1.894 -2.985 -2.296 1.00 0.28 N ATOM 286 CA PRO A 21 1.897 -4.358 -1.769 1.00 0.33 C ATOM 287 C PRO A 21 2.322 -4.435 -0.298 1.00 0.37 C ATOM 288 O PRO A 21 2.728 -3.437 0.296 1.00 0.50 O ATOM 289 CB PRO A 21 2.929 -5.066 -2.652 1.00 0.54 C ATOM 290 CG PRO A 21 2.936 -4.291 -3.923 1.00 0.60 C ATOM 291 CD PRO A 21 2.700 -2.864 -3.525 1.00 0.37 C ATOM 0 HA PRO A 21 0.901 -4.800 -1.795 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.914 -5.069 -2.185 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.655 -6.107 -2.825 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.887 -4.401 -4.444 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.159 -4.643 -4.601 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.636 -2.337 -3.342 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.170 -2.312 -4.301 1.00 0.37 H new ATOM 299 N THR A 22 2.210 -5.624 0.290 1.00 0.39 N ATOM 300 CA THR A 22 2.694 -5.865 1.648 1.00 0.50 C ATOM 301 C THR A 22 4.183 -5.524 1.777 1.00 0.71 C ATOM 302 O THR A 22 4.705 -5.340 2.878 1.00 0.94 O ATOM 303 CB THR A 22 2.464 -7.333 2.061 1.00 0.59 C ATOM 304 OG1 THR A 22 2.737 -8.202 0.950 1.00 1.00 O ATOM 305 CG2 THR A 22 1.039 -7.547 2.542 1.00 0.67 C ATOM 0 H THR A 22 1.787 -6.439 -0.154 1.00 0.39 H new ATOM 0 HA THR A 22 2.128 -5.214 2.314 1.00 0.50 H new ATOM 0 HB THR A 22 3.142 -7.566 2.882 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.591 -9.133 1.219 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.904 -8.590 2.827 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.846 -6.908 3.403 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.343 -7.297 1.741 1.00 0.67 H new