USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 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 -132:sc= -0.246 (180deg=-1.51) USER MOD Single : A 14 THR OG1 : rot 69:sc= 0.824 USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 1.21 (180deg=-0.4) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00229 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.458 -0.773 0.908 1.00 0.79 N ATOM 77 CA CYS A 7 -2.183 -0.567 -0.508 1.00 0.57 C ATOM 78 C CYS A 7 -2.695 -1.756 -1.328 1.00 0.39 C ATOM 79 O CYS A 7 -3.898 -1.912 -1.521 1.00 0.42 O ATOM 80 CB CYS A 7 -0.680 -0.361 -0.726 1.00 0.53 C ATOM 81 SG CYS A 7 -0.223 0.203 -2.397 1.00 0.84 S ATOM 0 HA CYS A 7 -2.706 0.328 -0.845 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.318 0.367 0.000 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.165 -1.299 -0.521 1.00 0.53 H new ATOM 86 N LEU A 8 -1.780 -2.595 -1.795 1.00 0.39 N ATOM 87 CA LEU A 8 -2.143 -3.777 -2.556 1.00 0.33 C ATOM 88 C LEU A 8 -2.319 -4.983 -1.634 1.00 0.26 C ATOM 89 O LEU A 8 -2.386 -4.840 -0.410 1.00 0.31 O ATOM 90 CB LEU A 8 -1.077 -4.072 -3.614 1.00 0.51 C ATOM 91 CG LEU A 8 -0.862 -2.971 -4.658 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.230 -3.375 -5.636 1.00 1.33 C ATOM 93 CD2 LEU A 8 -2.157 -2.659 -5.401 1.00 1.36 C ATOM 0 H LEU A 8 -0.776 -2.475 -1.658 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.093 -3.585 -3.055 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.130 -4.259 -3.108 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.349 -4.992 -4.132 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.547 -2.067 -4.137 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.371 -2.583 -6.371 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.162 -3.537 -5.094 1.00 1.33 H new ATOM 0 HD13 LEU A 8 -0.059 -4.295 -6.144 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.975 -1.874 -6.135 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -2.510 -3.556 -5.909 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.912 -2.323 -4.691 1.00 1.36 H new ATOM 105 N THR A 9 -2.382 -6.165 -2.235 1.00 0.32 N ATOM 106 CA THR A 9 -2.557 -7.408 -1.499 1.00 0.43 C ATOM 107 C THR A 9 -1.336 -7.695 -0.606 1.00 0.57 C ATOM 108 O THR A 9 -0.261 -8.062 -1.082 1.00 1.35 O ATOM 109 CB THR A 9 -2.823 -8.583 -2.481 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.986 -9.822 -1.772 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.698 -8.719 -3.508 1.00 0.65 C ATOM 0 H THR A 9 -2.313 -6.287 -3.245 1.00 0.32 H new ATOM 0 HA THR A 9 -3.425 -7.305 -0.847 1.00 0.43 H new ATOM 0 HB THR A 9 -3.748 -8.355 -3.010 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.154 -10.545 -2.412 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.916 -9.550 -4.179 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.619 -7.798 -4.085 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.756 -8.906 -2.993 1.00 0.65 H new ATOM 119 N GLY A 10 -1.497 -7.468 0.693 1.00 0.36 N ATOM 120 CA GLY A 10 -0.406 -7.698 1.625 1.00 0.30 C ATOM 121 C GLY A 10 0.490 -6.482 1.767 1.00 0.20 C ATOM 122 O GLY A 10 1.540 -6.543 2.408 1.00 0.29 O ATOM 0 H GLY A 10 -2.361 -7.130 1.118 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.813 -7.963 2.601 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.187 -8.547 1.285 1.00 0.30 H new ATOM 126 N PHE A 11 0.068 -5.371 1.174 1.00 0.18 N ATOM 127 CA PHE A 11 0.850 -4.142 1.186 1.00 0.15 C ATOM 128 C PHE A 11 0.281 -3.129 2.162 1.00 0.21 C ATOM 129 O PHE A 11 -0.878 -2.724 2.052 1.00 0.35 O ATOM 130 CB PHE A 11 0.888 -3.509 -0.206 1.00 0.20 C ATOM 131 CG PHE A 11 1.779 -4.214 -1.188 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.518 -5.526 -1.543 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.874 -3.577 -1.752 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.330 -6.194 -2.442 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.690 -4.236 -2.653 1.00 0.42 C ATOM 136 CZ PHE A 11 3.436 -5.491 -3.022 1.00 0.42 C ATOM 0 H PHE A 11 -0.819 -5.297 0.675 1.00 0.18 H new ATOM 0 HA PHE A 11 1.859 -4.412 1.499 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.125 -3.484 -0.607 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.219 -2.475 -0.112 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.669 -6.035 -1.112 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.092 -2.554 -1.484 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.134 -7.224 -2.701 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.548 -3.725 -3.065 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.062 -5.977 -3.756 1.00 0.42 H new ATOM 146 N MET A 12 1.108 -2.713 3.106 1.00 0.22 N ATOM 147 CA MET A 12 0.755 -1.636 4.011 1.00 0.32 C ATOM 148 C MET A 12 1.072 -0.304 3.352 1.00 0.28 C ATOM 149 O MET A 12 2.239 0.055 3.182 1.00 0.28 O ATOM 150 CB MET A 12 1.526 -1.754 5.328 1.00 0.46 C ATOM 151 CG MET A 12 1.224 -0.629 6.306 1.00 1.00 C ATOM 152 SD MET A 12 2.278 -0.681 7.769 1.00 1.85 S ATOM 153 CE MET A 12 1.785 -2.248 8.481 1.00 2.55 C ATOM 0 H MET A 12 2.034 -3.109 3.265 1.00 0.22 H new ATOM 0 HA MET A 12 -0.311 -1.699 4.231 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.286 -2.708 5.797 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.595 -1.764 5.115 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.354 0.329 5.803 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.180 -0.689 6.613 1.00 1.00 H new ATOM 0 HE1 MET A 12 1.587 -2.118 9.545 1.00 2.55 H new ATOM 0 HE2 MET A 12 0.883 -2.605 7.985 1.00 2.55 H new ATOM 0 HE3 MET A 12 2.585 -2.976 8.347 1.00 2.55 H new ATOM 163 N ARG A 13 0.035 0.396 2.936 1.00 0.30 N ATOM 164 CA ARG A 13 0.207 1.725 2.369 1.00 0.30 C ATOM 165 C ARG A 13 0.393 2.745 3.473 1.00 0.29 C ATOM 166 O ARG A 13 -0.370 2.778 4.438 1.00 0.46 O ATOM 167 CB ARG A 13 -0.994 2.127 1.511 1.00 0.43 C ATOM 168 CG ARG A 13 -0.847 3.491 0.850 1.00 0.53 C ATOM 169 CD ARG A 13 -2.115 3.897 0.118 1.00 0.67 C ATOM 170 NE ARG A 13 -3.252 3.992 1.028 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.503 4.244 0.635 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.769 4.481 -0.645 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.492 4.257 1.516 1.00 1.65 N ATOM 0 H ARG A 13 -0.931 0.072 2.978 1.00 0.30 H new ATOM 0 HA ARG A 13 1.094 1.699 1.735 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.145 1.373 0.738 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.889 2.130 2.133 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.607 4.239 1.606 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.013 3.468 0.149 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.960 4.857 -0.374 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.333 3.170 -0.664 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.081 3.858 2.025 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.016 4.471 -1.333 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.726 4.673 -0.940 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.300 4.074 2.501 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.445 4.450 1.210 1.00 1.65 H new ATOM 187 N THR A 14 1.402 3.569 3.327 1.00 0.20 N ATOM 188 CA THR A 14 1.648 4.633 4.274 1.00 0.24 C ATOM 189 C THR A 14 1.150 5.958 3.701 1.00 0.19 C ATOM 190 O THR A 14 1.025 6.097 2.483 1.00 0.20 O ATOM 191 CB THR A 14 3.144 4.716 4.637 1.00 0.34 C ATOM 192 OG1 THR A 14 3.947 4.452 3.483 1.00 0.72 O ATOM 193 CG2 THR A 14 3.486 3.718 5.734 1.00 0.72 C ATOM 0 H THR A 14 2.070 3.524 2.558 1.00 0.20 H new ATOM 0 HA THR A 14 1.101 4.419 5.192 1.00 0.24 H new ATOM 0 HB THR A 14 3.352 5.723 4.999 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.858 5.192 2.846 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.546 3.792 5.976 1.00 0.72 H new ATOM 0 HG22 THR A 14 2.895 3.938 6.623 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.262 2.708 5.390 1.00 0.72 H new ATOM 201 N PRO A 15 0.837 6.938 4.566 1.00 0.27 N ATOM 202 CA PRO A 15 0.271 8.238 4.149 1.00 0.29 C ATOM 203 C PRO A 15 1.238 9.109 3.338 1.00 0.29 C ATOM 204 O PRO A 15 1.019 10.311 3.180 1.00 0.46 O ATOM 205 CB PRO A 15 -0.074 8.919 5.475 1.00 0.45 C ATOM 206 CG PRO A 15 0.814 8.271 6.479 1.00 0.75 C ATOM 207 CD PRO A 15 0.991 6.851 6.027 1.00 0.42 C ATOM 0 HA PRO A 15 -0.578 8.094 3.481 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.103 9.993 5.426 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.125 8.781 5.729 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.774 8.783 6.538 1.00 0.75 H new ATOM 0 HG3 PRO A 15 0.370 8.310 7.474 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.969 6.459 6.306 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.245 6.192 6.471 1.00 0.42 H new ATOM 215 N ASP A 16 2.296 8.508 2.824 1.00 0.29 N ATOM 216 CA ASP A 16 3.239 9.208 1.965 1.00 0.42 C ATOM 217 C ASP A 16 3.178 8.649 0.549 1.00 0.37 C ATOM 218 O ASP A 16 3.876 9.122 -0.350 1.00 0.60 O ATOM 219 CB ASP A 16 4.668 9.101 2.518 1.00 0.64 C ATOM 220 CG ASP A 16 5.210 7.682 2.543 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.401 6.733 2.447 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.441 7.508 2.631 1.00 1.99 O ATOM 0 H ASP A 16 2.526 7.528 2.988 1.00 0.29 H new ATOM 0 HA ASP A 16 2.961 10.262 1.941 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.329 9.722 1.914 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.687 9.506 3.530 1.00 0.64 H new ATOM 227 N GLY A 17 2.330 7.643 0.357 1.00 0.27 N ATOM 228 CA GLY A 17 2.156 7.058 -0.958 1.00 0.34 C ATOM 229 C GLY A 17 3.067 5.873 -1.192 1.00 0.35 C ATOM 230 O GLY A 17 3.229 5.415 -2.324 1.00 0.66 O ATOM 0 H GLY A 17 1.760 7.223 1.091 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.119 6.744 -1.078 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.349 7.816 -1.717 1.00 0.34 H new ATOM 234 N ARG A 18 3.664 5.380 -0.126 1.00 0.26 N ATOM 235 CA ARG A 18 4.552 4.234 -0.207 1.00 0.27 C ATOM 236 C ARG A 18 3.812 2.951 0.172 1.00 0.25 C ATOM 237 O ARG A 18 2.970 2.941 1.069 1.00 0.46 O ATOM 238 CB ARG A 18 5.767 4.477 0.693 1.00 0.41 C ATOM 239 CG ARG A 18 6.636 3.256 0.956 1.00 1.37 C ATOM 240 CD ARG A 18 7.924 3.650 1.670 1.00 1.54 C ATOM 241 NE ARG A 18 7.730 4.785 2.574 1.00 1.94 N ATOM 242 CZ ARG A 18 8.513 5.065 3.609 1.00 2.66 C ATOM 243 NH1 ARG A 18 9.498 4.242 3.957 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.303 6.170 4.301 1.00 3.54 N ATOM 0 H ARG A 18 3.550 5.757 0.815 1.00 0.26 H new ATOM 0 HA ARG A 18 4.900 4.109 -1.232 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.385 5.252 0.239 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.418 4.867 1.649 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.085 2.536 1.561 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.874 2.764 0.013 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.299 2.797 2.236 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.685 3.902 0.931 1.00 1.54 H new ATOM 0 HE ARG A 18 6.939 5.403 2.396 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.658 3.385 3.427 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.093 4.467 4.754 1.00 2.99 H new ATOM 0 HH21 ARG A 18 7.545 6.800 4.039 1.00 3.54 H new ATOM 0 HH22 ARG A 18 8.899 6.394 5.098 1.00 3.54 H new ATOM 258 N CYS A 19 4.116 1.877 -0.540 1.00 0.27 N ATOM 259 CA CYS A 19 3.474 0.594 -0.307 1.00 0.38 C ATOM 260 C CYS A 19 4.518 -0.463 0.011 1.00 0.30 C ATOM 261 O CYS A 19 5.363 -0.781 -0.825 1.00 0.38 O ATOM 262 CB CYS A 19 2.683 0.166 -1.543 1.00 0.57 C ATOM 263 SG CYS A 19 1.412 1.361 -2.076 1.00 0.70 S ATOM 0 H CYS A 19 4.808 1.870 -1.289 1.00 0.27 H new ATOM 0 HA CYS A 19 2.794 0.697 0.538 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.379 0.003 -2.366 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.202 -0.790 -1.338 1.00 0.57 H new ATOM 268 N LYS A 20 4.474 -1.003 1.216 1.00 0.29 N ATOM 269 CA LYS A 20 5.415 -2.042 1.596 1.00 0.35 C ATOM 270 C LYS A 20 4.677 -3.281 2.094 1.00 0.25 C ATOM 271 O LYS A 20 3.786 -3.185 2.938 1.00 0.32 O ATOM 272 CB LYS A 20 6.406 -1.526 2.655 1.00 0.57 C ATOM 273 CG LYS A 20 5.785 -1.207 4.009 1.00 1.23 C ATOM 274 CD LYS A 20 6.805 -0.582 4.947 1.00 1.33 C ATOM 275 CE LYS A 20 6.306 -0.546 6.386 1.00 1.62 C ATOM 276 NZ LYS A 20 5.025 0.197 6.530 1.00 1.70 N ATOM 0 H LYS A 20 3.805 -0.743 1.941 1.00 0.29 H new ATOM 0 HA LYS A 20 5.988 -2.322 0.712 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.187 -2.273 2.796 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.890 -0.627 2.272 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.944 -0.526 3.875 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.388 -2.119 4.454 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.736 -1.147 4.900 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.030 0.432 4.615 1.00 1.33 H new ATOM 0 HE2 LYS A 20 6.172 -1.566 6.746 1.00 1.62 H new ATOM 0 HE3 LYS A 20 7.064 -0.082 7.018 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 5.142 0.958 7.229 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 4.756 0.607 5.613 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 4.280 -0.454 6.849 1.00 1.70 H new ATOM 290 N PRO A 21 5.007 -4.458 1.533 1.00 0.24 N ATOM 291 CA PRO A 21 4.428 -5.735 1.964 1.00 0.30 C ATOM 292 C PRO A 21 4.756 -6.034 3.416 1.00 0.39 C ATOM 293 O PRO A 21 5.894 -5.851 3.853 1.00 0.50 O ATOM 294 CB PRO A 21 5.092 -6.769 1.050 1.00 0.46 C ATOM 295 CG PRO A 21 5.588 -5.988 -0.115 1.00 0.47 C ATOM 296 CD PRO A 21 5.962 -4.640 0.428 1.00 0.35 C ATOM 0 HA PRO A 21 3.340 -5.733 1.896 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.909 -7.280 1.560 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.382 -7.535 0.739 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.447 -6.476 -0.576 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.820 -5.901 -0.883 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.994 -4.617 0.777 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.863 -3.859 -0.325 1.00 0.35 H new ATOM 304 N THR A 22 3.763 -6.478 4.163 1.00 0.47 N ATOM 305 CA THR A 22 3.953 -6.772 5.567 1.00 0.67 C ATOM 306 C THR A 22 4.631 -8.123 5.747 1.00 1.03 C ATOM 307 O THR A 22 5.592 -8.247 6.507 1.00 1.75 O ATOM 308 CB THR A 22 2.612 -6.737 6.316 1.00 0.97 C ATOM 309 OG1 THR A 22 1.651 -7.569 5.652 1.00 1.67 O ATOM 310 CG2 THR A 22 2.091 -5.309 6.402 1.00 0.83 C ATOM 0 H THR A 22 2.817 -6.642 3.819 1.00 0.47 H new ATOM 0 HA THR A 22 4.601 -6.005 5.990 1.00 0.67 H new ATOM 0 HB THR A 22 2.770 -7.115 7.326 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.801 -7.540 6.139 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.140 -5.300 6.935 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.812 -4.690 6.936 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.947 -4.913 5.397 1.00 0.83 H new