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 151:sc= -1.29 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 45:sc= 0.169 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.546 -0.807 0.622 1.00 0.79 N ATOM 77 CA CYS A 7 -2.201 -0.631 -0.779 1.00 0.57 C ATOM 78 C CYS A 7 -2.594 -1.867 -1.590 1.00 0.39 C ATOM 79 O CYS A 7 -3.772 -2.068 -1.895 1.00 0.42 O ATOM 80 CB CYS A 7 -0.707 -0.324 -0.925 1.00 0.53 C ATOM 81 SG CYS A 7 -0.195 0.143 -2.611 1.00 0.84 S ATOM 0 HA CYS A 7 -2.761 0.217 -1.173 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.446 0.485 -0.242 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.137 -1.199 -0.615 1.00 0.53 H new ATOM 86 N LEU A 8 -1.617 -2.701 -1.918 1.00 0.39 N ATOM 87 CA LEU A 8 -1.876 -3.925 -2.662 1.00 0.33 C ATOM 88 C LEU A 8 -2.136 -5.072 -1.691 1.00 0.26 C ATOM 89 O LEU A 8 -2.323 -4.849 -0.489 1.00 0.31 O ATOM 90 CB LEU A 8 -0.693 -4.260 -3.577 1.00 0.51 C ATOM 91 CG LEU A 8 -0.229 -3.121 -4.493 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.927 -3.582 -5.369 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.384 -2.605 -5.345 1.00 1.36 C ATOM 0 H LEU A 8 -0.636 -2.552 -1.680 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.758 -3.778 -3.285 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.148 -4.571 -2.957 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -0.965 -5.114 -4.197 1.00 0.51 H new ATOM 0 HG LEU A 8 0.120 -2.299 -3.869 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.245 -2.762 -6.013 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.760 -3.892 -4.738 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.605 -4.423 -5.984 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.031 -1.798 -5.986 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.771 -3.416 -5.962 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.177 -2.232 -4.696 1.00 1.36 H new ATOM 105 N THR A 9 -2.127 -6.289 -2.213 1.00 0.32 N ATOM 106 CA THR A 9 -2.383 -7.477 -1.411 1.00 0.43 C ATOM 107 C THR A 9 -1.267 -7.692 -0.378 1.00 0.57 C ATOM 108 O THR A 9 -0.155 -8.114 -0.697 1.00 1.35 O ATOM 109 CB THR A 9 -2.558 -8.726 -2.317 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.896 -9.876 -1.532 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.307 -9.009 -3.147 1.00 0.65 C ATOM 0 H THR A 9 -1.943 -6.481 -3.198 1.00 0.32 H new ATOM 0 HA THR A 9 -3.315 -7.326 -0.866 1.00 0.43 H new ATOM 0 HB THR A 9 -3.374 -8.511 -3.007 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.004 -10.653 -2.120 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.473 -9.891 -3.766 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.093 -8.152 -3.786 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.462 -9.186 -2.482 1.00 0.65 H new ATOM 119 N GLY A 10 -1.567 -7.351 0.872 1.00 0.36 N ATOM 120 CA GLY A 10 -0.579 -7.445 1.924 1.00 0.30 C ATOM 121 C GLY A 10 0.440 -6.330 1.846 1.00 0.20 C ATOM 122 O GLY A 10 1.629 -6.550 2.063 1.00 0.29 O ATOM 0 H GLY A 10 -2.480 -7.011 1.172 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.077 -7.414 2.893 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.070 -8.407 1.858 1.00 0.30 H new ATOM 126 N PHE A 11 -0.023 -5.132 1.504 1.00 0.18 N ATOM 127 CA PHE A 11 0.853 -3.971 1.417 1.00 0.15 C ATOM 128 C PHE A 11 0.405 -2.864 2.354 1.00 0.21 C ATOM 129 O PHE A 11 -0.737 -2.401 2.293 1.00 0.35 O ATOM 130 CB PHE A 11 0.898 -3.432 -0.011 1.00 0.20 C ATOM 131 CG PHE A 11 1.814 -4.188 -0.925 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.575 -5.514 -1.227 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.899 -3.557 -1.500 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.407 -6.206 -2.087 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.738 -4.240 -2.359 1.00 0.42 C ATOM 136 CZ PHE A 11 3.492 -5.565 -2.655 1.00 0.42 C ATOM 0 H PHE A 11 -1.000 -4.941 1.283 1.00 0.18 H new ATOM 0 HA PHE A 11 1.849 -4.299 1.714 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.109 -3.452 -0.427 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.211 -2.388 0.016 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.727 -6.017 -0.786 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.094 -2.519 -1.276 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.210 -7.243 -2.314 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.586 -3.737 -2.799 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.145 -6.100 -3.329 1.00 0.42 H new ATOM 146 N MET A 12 1.323 -2.420 3.193 1.00 0.22 N ATOM 147 CA MET A 12 1.069 -1.307 4.080 1.00 0.32 C ATOM 148 C MET A 12 1.193 -0.008 3.303 1.00 0.28 C ATOM 149 O MET A 12 2.290 0.402 2.923 1.00 0.28 O ATOM 150 CB MET A 12 2.039 -1.318 5.263 1.00 0.46 C ATOM 151 CG MET A 12 1.798 -0.192 6.253 1.00 1.00 C ATOM 152 SD MET A 12 0.148 -0.246 6.978 1.00 1.85 S ATOM 153 CE MET A 12 0.194 1.209 8.029 1.00 2.55 C ATOM 0 H MET A 12 2.258 -2.819 3.276 1.00 0.22 H new ATOM 0 HA MET A 12 0.059 -1.396 4.479 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.955 -2.272 5.783 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.060 -1.248 4.887 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.542 -0.247 7.048 1.00 1.00 H new ATOM 0 HG3 MET A 12 1.939 0.765 5.750 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.759 1.313 8.548 1.00 2.55 H new ATOM 0 HE2 MET A 12 0.996 1.104 8.760 1.00 2.55 H new ATOM 0 HE3 MET A 12 0.373 2.094 7.418 1.00 2.55 H new ATOM 163 N ARG A 13 0.050 0.588 3.020 1.00 0.30 N ATOM 164 CA ARG A 13 -0.014 1.882 2.357 1.00 0.30 C ATOM 165 C ARG A 13 0.253 2.984 3.381 1.00 0.29 C ATOM 166 O ARG A 13 -0.603 3.286 4.210 1.00 0.46 O ATOM 167 CB ARG A 13 -1.403 2.064 1.724 1.00 0.43 C ATOM 168 CG ARG A 13 -1.487 3.112 0.619 1.00 0.53 C ATOM 169 CD ARG A 13 -1.299 4.536 1.128 1.00 0.67 C ATOM 170 NE ARG A 13 -2.181 4.851 2.257 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.119 5.799 2.234 1.00 1.26 C ATOM 172 NH1 ARG A 13 -3.332 6.499 1.127 1.00 1.56 N ATOM 173 NH2 ARG A 13 -3.840 6.051 3.317 1.00 1.65 N ATOM 0 H ARG A 13 -0.863 0.190 3.242 1.00 0.30 H new ATOM 0 HA ARG A 13 0.740 1.936 1.571 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.727 1.106 1.318 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -2.109 2.332 2.510 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.728 2.899 -0.134 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -2.456 3.034 0.126 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -0.262 4.676 1.432 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -1.490 5.237 0.315 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.070 4.310 3.115 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -2.778 6.313 0.291 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.050 7.223 1.112 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -3.679 5.519 4.172 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -4.556 6.777 3.295 1.00 1.65 H new ATOM 187 N THR A 14 1.441 3.562 3.329 1.00 0.20 N ATOM 188 CA THR A 14 1.802 4.635 4.251 1.00 0.24 C ATOM 189 C THR A 14 1.201 5.955 3.777 1.00 0.19 C ATOM 190 O THR A 14 0.863 6.089 2.603 1.00 0.20 O ATOM 191 CB THR A 14 3.335 4.777 4.370 1.00 0.34 C ATOM 192 OG1 THR A 14 3.904 5.074 3.088 1.00 0.72 O ATOM 193 CG2 THR A 14 3.953 3.500 4.929 1.00 0.72 C ATOM 0 H THR A 14 2.172 3.311 2.663 1.00 0.20 H new ATOM 0 HA THR A 14 1.403 4.383 5.233 1.00 0.24 H new ATOM 0 HB THR A 14 3.551 5.596 5.056 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.723 5.599 3.207 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.034 3.622 5.005 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.540 3.299 5.918 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.727 2.666 4.265 1.00 0.72 H new ATOM 201 N PRO A 15 1.066 6.948 4.674 1.00 0.27 N ATOM 202 CA PRO A 15 0.447 8.241 4.339 1.00 0.29 C ATOM 203 C PRO A 15 1.149 8.963 3.183 1.00 0.29 C ATOM 204 O PRO A 15 0.552 9.807 2.510 1.00 0.46 O ATOM 205 CB PRO A 15 0.586 9.054 5.629 1.00 0.45 C ATOM 206 CG PRO A 15 0.778 8.047 6.709 1.00 0.75 C ATOM 207 CD PRO A 15 1.497 6.891 6.080 1.00 0.42 C ATOM 0 HA PRO A 15 -0.582 8.110 4.004 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.433 9.738 5.574 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.302 9.660 5.810 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.358 8.465 7.532 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.180 7.731 7.122 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.578 6.991 6.173 1.00 0.42 H new ATOM 0 HD3 PRO A 15 1.223 5.945 6.547 1.00 0.42 H new ATOM 215 N ASP A 16 2.412 8.619 2.946 1.00 0.29 N ATOM 216 CA ASP A 16 3.190 9.239 1.876 1.00 0.42 C ATOM 217 C ASP A 16 3.017 8.492 0.557 1.00 0.37 C ATOM 218 O ASP A 16 3.664 8.810 -0.442 1.00 0.60 O ATOM 219 CB ASP A 16 4.674 9.298 2.245 1.00 0.64 C ATOM 220 CG ASP A 16 4.954 10.261 3.379 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.973 11.483 3.130 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.153 9.806 4.525 1.00 1.99 O ATOM 0 H ASP A 16 2.919 7.914 3.481 1.00 0.29 H new ATOM 0 HA ASP A 16 2.814 10.254 1.750 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.014 8.302 2.527 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.251 9.596 1.369 1.00 0.64 H new ATOM 227 N GLY A 17 2.151 7.490 0.562 1.00 0.27 N ATOM 228 CA GLY A 17 1.829 6.782 -0.660 1.00 0.34 C ATOM 229 C GLY A 17 2.786 5.650 -0.966 1.00 0.35 C ATOM 230 O GLY A 17 2.857 5.187 -2.104 1.00 0.66 O ATOM 0 H GLY A 17 1.664 7.154 1.393 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.817 6.383 -0.585 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.833 7.487 -1.492 1.00 0.34 H new ATOM 234 N ARG A 18 3.521 5.190 0.041 1.00 0.26 N ATOM 235 CA ARG A 18 4.449 4.086 -0.151 1.00 0.27 C ATOM 236 C ARG A 18 3.752 2.768 0.152 1.00 0.25 C ATOM 237 O ARG A 18 2.931 2.688 1.065 1.00 0.46 O ATOM 238 CB ARG A 18 5.688 4.247 0.741 1.00 0.41 C ATOM 239 CG ARG A 18 6.440 5.550 0.527 1.00 1.37 C ATOM 240 CD ARG A 18 6.902 5.703 -0.907 1.00 1.54 C ATOM 241 NE ARG A 18 7.856 4.668 -1.303 1.00 1.94 N ATOM 242 CZ ARG A 18 8.365 4.558 -2.530 1.00 2.66 C ATOM 243 NH1 ARG A 18 8.012 5.417 -3.479 1.00 2.99 N ATOM 244 NH2 ARG A 18 9.238 3.599 -2.801 1.00 3.54 N ATOM 0 H ARG A 18 3.492 5.562 0.990 1.00 0.26 H new ATOM 0 HA ARG A 18 4.778 4.089 -1.190 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.382 4.184 1.785 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.366 3.414 0.557 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.797 6.389 0.793 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.302 5.586 1.193 1.00 1.37 H new ATOM 0 HD2 ARG A 18 6.037 5.668 -1.569 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.361 6.683 -1.034 1.00 1.54 H new ATOM 0 HE ARG A 18 8.149 3.991 -0.599 1.00 1.94 H new ATOM 0 HH11 ARG A 18 7.349 6.164 -3.270 1.00 2.99 H new ATOM 0 HH12 ARG A 18 8.403 5.330 -4.417 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.520 2.945 -2.071 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.628 3.514 -3.740 1.00 3.54 H new ATOM 258 N CYS A 19 4.066 1.745 -0.621 1.00 0.27 N ATOM 259 CA CYS A 19 3.448 0.443 -0.454 1.00 0.38 C ATOM 260 C CYS A 19 4.503 -0.606 -0.115 1.00 0.30 C ATOM 261 O CYS A 19 5.267 -1.022 -0.982 1.00 0.38 O ATOM 262 CB CYS A 19 2.710 0.042 -1.732 1.00 0.57 C ATOM 263 SG CYS A 19 1.476 1.255 -2.312 1.00 0.70 S ATOM 0 H CYS A 19 4.750 1.792 -1.376 1.00 0.27 H new ATOM 0 HA CYS A 19 2.733 0.502 0.367 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.442 -0.118 -2.523 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.210 -0.912 -1.563 1.00 0.57 H new ATOM 268 N LYS A 20 4.557 -1.014 1.145 1.00 0.29 N ATOM 269 CA LYS A 20 5.513 -2.033 1.576 1.00 0.35 C ATOM 270 C LYS A 20 4.790 -3.325 1.967 1.00 0.25 C ATOM 271 O LYS A 20 3.830 -3.293 2.732 1.00 0.32 O ATOM 272 CB LYS A 20 6.353 -1.524 2.757 1.00 0.57 C ATOM 273 CG LYS A 20 5.526 -0.998 3.917 1.00 1.23 C ATOM 274 CD LYS A 20 6.356 -0.849 5.183 1.00 1.33 C ATOM 275 CE LYS A 20 5.513 -0.309 6.321 1.00 1.62 C ATOM 276 NZ LYS A 20 6.209 -0.407 7.628 1.00 1.70 N ATOM 0 H LYS A 20 3.954 -0.659 1.887 1.00 0.29 H new ATOM 0 HA LYS A 20 6.178 -2.245 0.739 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.989 -2.334 3.114 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.014 -0.732 2.406 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.097 -0.033 3.649 1.00 1.23 H new ATOM 0 HG3 LYS A 20 4.694 -1.676 4.106 1.00 1.23 H new ATOM 0 HD2 LYS A 20 6.776 -1.815 5.463 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.195 -0.178 4.996 1.00 1.33 H new ATOM 0 HE2 LYS A 20 5.261 0.733 6.122 1.00 1.62 H new ATOM 0 HE3 LYS A 20 4.574 -0.860 6.369 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 5.596 -0.027 8.377 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.427 -1.403 7.832 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.093 0.140 7.593 1.00 1.70 H new ATOM 290 N PRO A 21 5.224 -4.472 1.428 1.00 0.24 N ATOM 291 CA PRO A 21 4.655 -5.783 1.777 1.00 0.30 C ATOM 292 C PRO A 21 4.782 -6.097 3.265 1.00 0.39 C ATOM 293 O PRO A 21 5.875 -6.050 3.832 1.00 0.50 O ATOM 294 CB PRO A 21 5.494 -6.771 0.956 1.00 0.46 C ATOM 295 CG PRO A 21 6.045 -5.956 -0.161 1.00 0.47 C ATOM 296 CD PRO A 21 6.290 -4.592 0.422 1.00 0.35 C ATOM 0 HA PRO A 21 3.587 -5.827 1.564 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.290 -7.210 1.557 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.885 -7.594 0.583 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.968 -6.390 -0.546 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.344 -5.907 -0.994 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.280 -4.516 0.871 1.00 0.35 H new ATOM 0 HD3 PRO A 21 6.222 -3.810 -0.335 1.00 0.35 H new ATOM 304 N THR A 22 3.660 -6.411 3.890 1.00 0.47 N ATOM 305 CA THR A 22 3.637 -6.749 5.299 1.00 0.67 C ATOM 306 C THR A 22 3.852 -8.247 5.497 1.00 1.03 C ATOM 307 O THR A 22 3.007 -9.061 5.109 1.00 1.75 O ATOM 308 CB THR A 22 2.312 -6.309 5.956 1.00 0.97 C ATOM 309 OG1 THR A 22 1.201 -6.735 5.156 1.00 1.67 O ATOM 310 CG2 THR A 22 2.267 -4.800 6.120 1.00 0.83 C ATOM 0 H THR A 22 2.746 -6.438 3.437 1.00 0.47 H new ATOM 0 HA THR A 22 4.452 -6.211 5.783 1.00 0.67 H new ATOM 0 HB THR A 22 2.251 -6.772 6.941 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.338 -7.664 4.874 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.324 -4.513 6.585 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.096 -4.478 6.750 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.349 -4.325 5.142 1.00 0.83 H new