USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 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 -68:sc= 0.259 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0132) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0227 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.611 0.528 -1.509 1.00 0.79 N ATOM 77 CA CYS A 7 -1.828 -0.464 -2.225 1.00 0.57 C ATOM 78 C CYS A 7 -2.565 -1.807 -2.255 1.00 0.39 C ATOM 79 O CYS A 7 -3.732 -1.885 -1.867 1.00 0.42 O ATOM 80 CB CYS A 7 -0.462 -0.605 -1.562 1.00 0.53 C ATOM 81 SG CYS A 7 0.848 -1.235 -2.656 1.00 0.84 S ATOM 0 HA CYS A 7 -1.687 -0.139 -3.256 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.158 0.368 -1.175 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.555 -1.273 -0.706 1.00 0.53 H new ATOM 86 N LEU A 8 -1.882 -2.857 -2.702 1.00 0.39 N ATOM 87 CA LEU A 8 -2.512 -4.164 -2.888 1.00 0.33 C ATOM 88 C LEU A 8 -2.465 -5.011 -1.617 1.00 0.26 C ATOM 89 O LEU A 8 -2.085 -4.537 -0.544 1.00 0.31 O ATOM 90 CB LEU A 8 -1.846 -4.928 -4.043 1.00 0.51 C ATOM 91 CG LEU A 8 -2.182 -4.440 -5.463 1.00 0.80 C ATOM 92 CD1 LEU A 8 -3.688 -4.346 -5.653 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.512 -3.103 -5.764 1.00 1.36 C ATOM 0 H LEU A 8 -0.891 -2.830 -2.943 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.559 -3.979 -3.130 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.765 -4.877 -3.910 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -2.127 -5.978 -3.966 1.00 0.51 H new ATOM 0 HG LEU A 8 -1.790 -5.171 -6.170 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -3.906 -3.999 -6.663 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -4.136 -5.328 -5.502 1.00 1.33 H new ATOM 0 HD13 LEU A 8 -4.103 -3.643 -4.931 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.770 -2.786 -6.775 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.856 -2.355 -5.050 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -0.430 -3.211 -5.682 1.00 1.36 H new ATOM 105 N THR A 9 -2.854 -6.275 -1.760 1.00 0.32 N ATOM 106 CA THR A 9 -2.960 -7.201 -0.640 1.00 0.43 C ATOM 107 C THR A 9 -1.604 -7.442 0.028 1.00 0.57 C ATOM 108 O THR A 9 -0.607 -7.724 -0.638 1.00 1.35 O ATOM 109 CB THR A 9 -3.554 -8.553 -1.104 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.718 -9.439 0.011 1.00 0.68 O ATOM 111 CG2 THR A 9 -2.668 -9.212 -2.157 1.00 0.65 C ATOM 0 H THR A 9 -3.105 -6.686 -2.659 1.00 0.32 H new ATOM 0 HA THR A 9 -3.626 -6.743 0.092 1.00 0.43 H new ATOM 0 HB THR A 9 -4.529 -8.351 -1.548 1.00 0.52 H new ATOM 0 HG1 THR A 9 -4.096 -10.288 -0.299 1.00 0.68 H new ATOM 0 HG21 THR A 9 -3.111 -10.160 -2.464 1.00 0.65 H new ATOM 0 HG22 THR A 9 -2.581 -8.555 -3.022 1.00 0.65 H new ATOM 0 HG23 THR A 9 -1.678 -9.393 -1.738 1.00 0.65 H new ATOM 119 N GLY A 10 -1.573 -7.303 1.345 1.00 0.36 N ATOM 120 CA GLY A 10 -0.358 -7.557 2.090 1.00 0.30 C ATOM 121 C GLY A 10 0.553 -6.352 2.141 1.00 0.20 C ATOM 122 O GLY A 10 1.587 -6.374 2.804 1.00 0.29 O ATOM 0 H GLY A 10 -2.371 -7.018 1.913 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.615 -7.857 3.106 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.175 -8.392 1.636 1.00 0.30 H new ATOM 126 N PHE A 11 0.168 -5.299 1.446 1.00 0.18 N ATOM 127 CA PHE A 11 0.978 -4.100 1.377 1.00 0.15 C ATOM 128 C PHE A 11 0.504 -3.055 2.373 1.00 0.21 C ATOM 129 O PHE A 11 -0.660 -2.657 2.376 1.00 0.35 O ATOM 130 CB PHE A 11 0.943 -3.507 -0.029 1.00 0.20 C ATOM 131 CG PHE A 11 1.685 -4.319 -1.056 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.225 -5.570 -1.433 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.840 -3.833 -1.638 1.00 0.33 C ATOM 134 CE1 PHE A 11 1.908 -6.318 -2.375 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.529 -4.571 -2.580 1.00 0.42 C ATOM 136 CZ PHE A 11 3.044 -5.818 -2.963 1.00 0.42 C ATOM 0 H PHE A 11 -0.704 -5.251 0.920 1.00 0.18 H new ATOM 0 HA PHE A 11 2.000 -4.384 1.626 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.096 -3.405 -0.343 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.367 -2.503 0.001 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.324 -5.965 -0.987 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.210 -2.860 -1.351 1.00 0.33 H new ATOM 0 HE1 PHE A 11 1.547 -7.298 -2.649 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.438 -4.183 -3.016 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.559 -6.391 -3.720 1.00 0.42 H new ATOM 146 N MET A 12 1.414 -2.608 3.210 1.00 0.22 N ATOM 147 CA MET A 12 1.150 -1.476 4.067 1.00 0.32 C ATOM 148 C MET A 12 1.312 -0.197 3.271 1.00 0.28 C ATOM 149 O MET A 12 2.429 0.214 2.952 1.00 0.28 O ATOM 150 CB MET A 12 2.082 -1.470 5.277 1.00 0.46 C ATOM 151 CG MET A 12 1.953 -0.219 6.135 1.00 1.00 C ATOM 152 SD MET A 12 0.283 0.032 6.772 1.00 1.85 S ATOM 153 CE MET A 12 0.452 1.643 7.550 1.00 2.55 C ATOM 0 H MET A 12 2.344 -3.013 3.315 1.00 0.22 H new ATOM 0 HA MET A 12 0.128 -1.549 4.438 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.873 -2.346 5.891 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.112 -1.561 4.933 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.649 -0.286 6.972 1.00 1.00 H new ATOM 0 HG3 MET A 12 2.245 0.650 5.546 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.501 1.936 7.991 1.00 2.55 H new ATOM 0 HE2 MET A 12 1.212 1.593 8.330 1.00 2.55 H new ATOM 0 HE3 MET A 12 0.748 2.379 6.802 1.00 2.55 H new ATOM 163 N ARG A 13 0.188 0.388 2.895 1.00 0.30 N ATOM 164 CA ARG A 13 0.186 1.669 2.215 1.00 0.30 C ATOM 165 C ARG A 13 0.301 2.770 3.257 1.00 0.29 C ATOM 166 O ARG A 13 -0.559 2.909 4.121 1.00 0.46 O ATOM 167 CB ARG A 13 -1.087 1.833 1.366 1.00 0.43 C ATOM 168 CG ARG A 13 -1.021 2.967 0.342 1.00 0.53 C ATOM 169 CD ARG A 13 -1.233 4.338 0.971 1.00 0.67 C ATOM 170 NE ARG A 13 -2.529 4.447 1.638 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.262 5.557 1.662 1.00 1.26 C ATOM 172 NH1 ARG A 13 -2.813 6.666 1.084 1.00 1.56 N ATOM 173 NH2 ARG A 13 -4.447 5.558 2.264 1.00 1.65 N ATOM 0 H ARG A 13 -0.739 -0.007 3.051 1.00 0.30 H new ATOM 0 HA ARG A 13 1.035 1.728 1.533 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.283 0.897 0.842 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.933 2.009 2.031 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.052 2.946 -0.156 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -1.777 2.803 -0.426 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -0.438 4.532 1.692 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -1.158 5.105 0.200 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.894 3.622 2.114 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -1.904 6.668 0.620 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -3.377 7.516 1.104 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.794 4.708 2.708 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.009 6.409 2.282 1.00 1.65 H new ATOM 187 N THR A 14 1.367 3.533 3.170 1.00 0.20 N ATOM 188 CA THR A 14 1.665 4.544 4.166 1.00 0.24 C ATOM 189 C THR A 14 0.981 5.862 3.827 1.00 0.19 C ATOM 190 O THR A 14 0.604 6.086 2.677 1.00 0.20 O ATOM 191 CB THR A 14 3.185 4.769 4.271 1.00 0.34 C ATOM 192 OG1 THR A 14 3.711 5.164 2.996 1.00 0.72 O ATOM 193 CG2 THR A 14 3.885 3.505 4.742 1.00 0.72 C ATOM 0 H THR A 14 2.049 3.473 2.414 1.00 0.20 H new ATOM 0 HA THR A 14 1.287 4.186 5.124 1.00 0.24 H new ATOM 0 HB THR A 14 3.365 5.560 4.999 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.651 4.412 2.370 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.958 3.687 4.809 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.503 3.221 5.723 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.697 2.699 4.033 1.00 0.72 H new ATOM 201 N PRO A 15 0.813 6.755 4.823 1.00 0.27 N ATOM 202 CA PRO A 15 0.297 8.115 4.597 1.00 0.29 C ATOM 203 C PRO A 15 1.216 8.927 3.685 1.00 0.29 C ATOM 204 O PRO A 15 0.902 10.054 3.294 1.00 0.46 O ATOM 205 CB PRO A 15 0.251 8.732 6.001 1.00 0.45 C ATOM 206 CG PRO A 15 0.283 7.572 6.939 1.00 0.75 C ATOM 207 CD PRO A 15 1.077 6.500 6.250 1.00 0.42 C ATOM 0 HA PRO A 15 -0.673 8.105 4.100 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.099 9.396 6.167 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.652 9.327 6.141 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.744 7.850 7.887 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.726 7.226 7.165 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.139 6.572 6.483 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.753 5.503 6.548 1.00 0.42 H new ATOM 215 N ASP A 16 2.358 8.343 3.367 1.00 0.29 N ATOM 216 CA ASP A 16 3.299 8.930 2.433 1.00 0.42 C ATOM 217 C ASP A 16 2.845 8.681 0.996 1.00 0.37 C ATOM 218 O ASP A 16 2.958 9.552 0.133 1.00 0.60 O ATOM 219 CB ASP A 16 4.680 8.315 2.652 1.00 0.64 C ATOM 220 CG ASP A 16 5.625 8.569 1.499 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.580 7.814 0.511 1.00 1.99 O ATOM 222 OD2 ASP A 16 6.410 9.539 1.568 1.00 1.86 O ATOM 0 H ASP A 16 2.658 7.447 3.751 1.00 0.29 H new ATOM 0 HA ASP A 16 3.346 10.006 2.603 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.113 8.721 3.566 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.575 7.240 2.799 1.00 0.64 H new ATOM 227 N GLY A 17 2.313 7.489 0.757 1.00 0.27 N ATOM 228 CA GLY A 17 1.884 7.114 -0.572 1.00 0.34 C ATOM 229 C GLY A 17 2.502 5.803 -1.013 1.00 0.35 C ATOM 230 O GLY A 17 1.887 5.037 -1.756 1.00 0.66 O ATOM 0 H GLY A 17 2.171 6.771 1.468 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.798 7.029 -0.593 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.156 7.900 -1.277 1.00 0.34 H new ATOM 234 N ARG A 18 3.708 5.533 -0.531 1.00 0.26 N ATOM 235 CA ARG A 18 4.412 4.297 -0.854 1.00 0.27 C ATOM 236 C ARG A 18 3.884 3.134 -0.015 1.00 0.25 C ATOM 237 O ARG A 18 3.269 3.340 1.036 1.00 0.46 O ATOM 238 CB ARG A 18 5.916 4.478 -0.640 1.00 0.41 C ATOM 239 CG ARG A 18 6.579 5.326 -1.710 1.00 1.37 C ATOM 240 CD ARG A 18 7.963 5.785 -1.284 1.00 1.54 C ATOM 241 NE ARG A 18 7.898 6.839 -0.270 1.00 1.94 N ATOM 242 CZ ARG A 18 8.958 7.365 0.347 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.182 6.919 0.090 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.788 8.355 1.215 1.00 3.54 N ATOM 0 H ARG A 18 4.223 6.158 0.089 1.00 0.26 H new ATOM 0 HA ARG A 18 4.233 4.061 -1.903 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.084 4.938 0.334 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.393 3.498 -0.616 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.654 4.753 -2.634 1.00 1.37 H new ATOM 0 HG3 ARG A 18 5.957 6.195 -1.923 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.522 4.936 -0.891 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.508 6.151 -2.154 1.00 1.54 H new ATOM 0 HE ARG A 18 6.977 7.197 -0.017 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.319 6.167 -0.585 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.985 7.329 0.568 1.00 2.99 H new ATOM 0 HH21 ARG A 18 7.851 8.710 1.407 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.594 8.761 1.690 1.00 3.54 H new ATOM 258 N CYS A 19 4.109 1.917 -0.494 1.00 0.27 N ATOM 259 CA CYS A 19 3.593 0.724 0.170 1.00 0.38 C ATOM 260 C CYS A 19 4.585 -0.434 0.105 1.00 0.30 C ATOM 261 O CYS A 19 5.325 -0.572 -0.867 1.00 0.38 O ATOM 262 CB CYS A 19 2.277 0.312 -0.484 1.00 0.57 C ATOM 263 SG CYS A 19 2.389 0.026 -2.285 1.00 0.70 S ATOM 0 H CYS A 19 4.646 1.729 -1.341 1.00 0.27 H new ATOM 0 HA CYS A 19 3.433 0.964 1.221 1.00 0.38 H new ATOM 0 HB2 CYS A 19 1.916 -0.598 -0.005 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.534 1.087 -0.297 1.00 0.57 H new ATOM 268 N LYS A 20 4.595 -1.262 1.147 1.00 0.29 N ATOM 269 CA LYS A 20 5.456 -2.443 1.176 1.00 0.35 C ATOM 270 C LYS A 20 4.726 -3.625 1.817 1.00 0.25 C ATOM 271 O LYS A 20 3.929 -3.433 2.732 1.00 0.32 O ATOM 272 CB LYS A 20 6.752 -2.170 1.956 1.00 0.57 C ATOM 273 CG LYS A 20 6.585 -2.194 3.472 1.00 1.23 C ATOM 274 CD LYS A 20 7.927 -2.214 4.189 1.00 1.33 C ATOM 275 CE LYS A 20 7.761 -2.538 5.668 1.00 1.62 C ATOM 276 NZ LYS A 20 6.921 -1.534 6.380 1.00 1.70 N ATOM 0 H LYS A 20 4.019 -1.138 1.980 1.00 0.29 H new ATOM 0 HA LYS A 20 5.710 -2.685 0.144 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.497 -2.913 1.672 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.143 -1.197 1.660 1.00 0.57 H new ATOM 0 HG2 LYS A 20 6.017 -1.319 3.789 1.00 1.23 H new ATOM 0 HG3 LYS A 20 6.006 -3.072 3.760 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.579 -2.953 3.724 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.414 -1.245 4.079 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.309 -3.525 5.772 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.743 -2.585 6.139 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.921 -1.741 7.399 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 7.308 -0.582 6.220 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 5.947 -1.577 6.018 1.00 1.70 H new ATOM 290 N PRO A 21 4.967 -4.856 1.338 1.00 0.24 N ATOM 291 CA PRO A 21 4.445 -6.067 1.986 1.00 0.30 C ATOM 292 C PRO A 21 4.921 -6.187 3.430 1.00 0.39 C ATOM 293 O PRO A 21 6.119 -6.084 3.714 1.00 0.50 O ATOM 294 CB PRO A 21 5.015 -7.208 1.141 1.00 0.46 C ATOM 295 CG PRO A 21 5.284 -6.586 -0.186 1.00 0.47 C ATOM 296 CD PRO A 21 5.728 -5.180 0.118 1.00 0.35 C ATOM 0 HA PRO A 21 3.356 -6.067 2.035 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.926 -7.613 1.582 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.307 -8.033 1.057 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.055 -7.134 -0.728 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.391 -6.590 -0.811 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.804 -5.122 0.285 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.495 -4.496 -0.698 1.00 0.35 H new ATOM 304 N THR A 22 3.974 -6.393 4.333 1.00 0.47 N ATOM 305 CA THR A 22 4.266 -6.508 5.750 1.00 0.67 C ATOM 306 C THR A 22 4.834 -7.882 6.088 1.00 1.03 C ATOM 307 O THR A 22 5.500 -8.056 7.111 1.00 1.75 O ATOM 308 CB THR A 22 2.997 -6.256 6.584 1.00 0.97 C ATOM 309 OG1 THR A 22 1.884 -6.974 6.024 1.00 1.67 O ATOM 310 CG2 THR A 22 2.673 -4.776 6.636 1.00 0.83 C ATOM 0 H THR A 22 2.985 -6.485 4.103 1.00 0.47 H new ATOM 0 HA THR A 22 5.014 -5.754 5.994 1.00 0.67 H new ATOM 0 HB THR A 22 3.182 -6.610 7.598 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.083 -6.808 6.563 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.773 -4.621 7.230 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.505 -4.237 7.090 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.508 -4.404 5.625 1.00 0.83 H new