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 174:sc= -0.195 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.159 (180deg=-0.68) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00303 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.255 -0.768 0.546 1.00 0.79 N ATOM 77 CA CYS A 7 -2.034 -0.585 -0.880 1.00 0.57 C ATOM 78 C CYS A 7 -2.488 -1.827 -1.658 1.00 0.39 C ATOM 79 O CYS A 7 -3.611 -1.880 -2.163 1.00 0.42 O ATOM 80 CB CYS A 7 -0.553 -0.294 -1.137 1.00 0.53 C ATOM 81 SG CYS A 7 -0.206 0.636 -2.662 1.00 0.84 S ATOM 0 HA CYS A 7 -2.625 0.263 -1.227 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.156 0.265 -0.290 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.014 -1.240 -1.176 1.00 0.53 H new ATOM 86 N LEU A 8 -1.612 -2.820 -1.765 1.00 0.39 N ATOM 87 CA LEU A 8 -1.945 -4.070 -2.441 1.00 0.33 C ATOM 88 C LEU A 8 -2.480 -5.087 -1.440 1.00 0.26 C ATOM 89 O LEU A 8 -2.702 -4.757 -0.276 1.00 0.31 O ATOM 90 CB LEU A 8 -0.725 -4.644 -3.178 1.00 0.51 C ATOM 91 CG LEU A 8 -0.309 -3.920 -4.468 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.302 -2.561 -4.166 1.00 1.33 C ATOM 93 CD2 LEU A 8 0.664 -4.773 -5.267 1.00 1.36 C ATOM 0 H LEU A 8 -0.664 -2.784 -1.392 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.718 -3.857 -3.179 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.123 -4.638 -2.493 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -0.931 -5.686 -3.421 1.00 0.51 H new ATOM 0 HG LEU A 8 -1.207 -3.759 -5.065 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.586 -2.074 -5.099 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.427 -1.943 -3.641 1.00 1.33 H new ATOM 0 HD13 LEU A 8 1.185 -2.690 -3.541 1.00 1.33 H new ATOM 0 HD21 LEU A 8 0.948 -4.245 -6.177 1.00 1.36 H new ATOM 0 HD22 LEU A 8 1.554 -4.968 -4.668 1.00 1.36 H new ATOM 0 HD23 LEU A 8 0.189 -5.718 -5.529 1.00 1.36 H new ATOM 105 N THR A 9 -2.653 -6.324 -1.895 1.00 0.32 N ATOM 106 CA THR A 9 -3.230 -7.388 -1.077 1.00 0.43 C ATOM 107 C THR A 9 -2.493 -7.562 0.258 1.00 0.57 C ATOM 108 O THR A 9 -3.117 -7.820 1.286 1.00 1.35 O ATOM 109 CB THR A 9 -3.244 -8.730 -1.844 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.903 -9.742 -1.066 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.830 -9.186 -2.202 1.00 0.65 C ATOM 0 H THR A 9 -2.398 -6.618 -2.838 1.00 0.32 H new ATOM 0 HA THR A 9 -4.255 -7.088 -0.857 1.00 0.43 H new ATOM 0 HB THR A 9 -3.794 -8.574 -2.772 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.907 -10.586 -1.563 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.878 -10.133 -2.740 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.354 -8.434 -2.832 1.00 0.65 H new ATOM 0 HG23 THR A 9 -1.248 -9.317 -1.290 1.00 0.65 H new ATOM 119 N GLY A 10 -1.173 -7.433 0.236 1.00 0.36 N ATOM 120 CA GLY A 10 -0.399 -7.556 1.455 1.00 0.30 C ATOM 121 C GLY A 10 0.551 -6.400 1.628 1.00 0.20 C ATOM 122 O GLY A 10 1.624 -6.540 2.219 1.00 0.29 O ATOM 0 H GLY A 10 -0.625 -7.246 -0.604 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.072 -7.605 2.311 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.163 -8.490 1.437 1.00 0.30 H new ATOM 126 N PHE A 11 0.149 -5.251 1.114 1.00 0.18 N ATOM 127 CA PHE A 11 0.994 -4.070 1.135 1.00 0.15 C ATOM 128 C PHE A 11 0.428 -3.010 2.054 1.00 0.21 C ATOM 129 O PHE A 11 -0.661 -2.493 1.827 1.00 0.35 O ATOM 130 CB PHE A 11 1.137 -3.475 -0.263 1.00 0.20 C ATOM 131 CG PHE A 11 2.133 -4.165 -1.140 1.00 0.24 C ATOM 132 CD1 PHE A 11 2.053 -5.522 -1.387 1.00 0.29 C ATOM 133 CD2 PHE A 11 3.146 -3.436 -1.728 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.973 -6.143 -2.204 1.00 0.38 C ATOM 135 CE2 PHE A 11 4.071 -4.048 -2.548 1.00 0.42 C ATOM 136 CZ PHE A 11 3.984 -5.405 -2.788 1.00 0.42 C ATOM 0 H PHE A 11 -0.761 -5.111 0.675 1.00 0.18 H new ATOM 0 HA PHE A 11 1.971 -4.384 1.501 1.00 0.15 H new ATOM 0 HB2 PHE A 11 0.164 -3.499 -0.754 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.421 -2.427 -0.169 1.00 0.20 H new ATOM 0 HD1 PHE A 11 1.262 -6.102 -0.935 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.216 -2.374 -1.544 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.904 -7.205 -2.387 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.861 -3.467 -3.001 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.705 -5.888 -3.431 1.00 0.42 H new ATOM 146 N MET A 12 1.186 -2.673 3.072 1.00 0.22 N ATOM 147 CA MET A 12 0.826 -1.575 3.937 1.00 0.32 C ATOM 148 C MET A 12 1.209 -0.273 3.256 1.00 0.28 C ATOM 149 O MET A 12 2.395 0.019 3.077 1.00 0.28 O ATOM 150 CB MET A 12 1.521 -1.686 5.299 1.00 0.46 C ATOM 151 CG MET A 12 1.196 -0.529 6.234 1.00 1.00 C ATOM 152 SD MET A 12 -0.574 -0.352 6.544 1.00 1.85 S ATOM 153 CE MET A 12 -0.584 1.105 7.582 1.00 2.55 C ATOM 0 H MET A 12 2.056 -3.144 3.321 1.00 0.22 H new ATOM 0 HA MET A 12 -0.249 -1.602 4.116 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.228 -2.622 5.774 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.599 -1.730 5.147 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.713 -0.679 7.182 1.00 1.00 H new ATOM 0 HG3 MET A 12 1.579 0.397 5.805 1.00 1.00 H new ATOM 0 HE1 MET A 12 -1.610 1.346 7.860 1.00 2.55 H new ATOM 0 HE2 MET A 12 0.001 0.915 8.482 1.00 2.55 H new ATOM 0 HE3 MET A 12 -0.149 1.943 7.037 1.00 2.55 H new ATOM 163 N ARG A 13 0.210 0.474 2.821 1.00 0.30 N ATOM 164 CA ARG A 13 0.440 1.767 2.233 1.00 0.30 C ATOM 165 C ARG A 13 0.546 2.822 3.317 1.00 0.29 C ATOM 166 O ARG A 13 -0.323 2.927 4.187 1.00 0.46 O ATOM 167 CB ARG A 13 -0.692 2.131 1.282 1.00 0.43 C ATOM 168 CG ARG A 13 -0.599 3.555 0.789 1.00 0.53 C ATOM 169 CD ARG A 13 -1.903 4.024 0.191 1.00 0.67 C ATOM 170 NE ARG A 13 -2.006 5.471 0.265 1.00 0.88 N ATOM 171 CZ ARG A 13 -2.977 6.181 -0.301 1.00 1.26 C ATOM 172 NH1 ARG A 13 -3.950 5.555 -0.954 1.00 1.56 N ATOM 173 NH2 ARG A 13 -2.983 7.511 -0.207 1.00 1.65 N ATOM 0 H ARG A 13 -0.771 0.199 2.868 1.00 0.30 H new ATOM 0 HA ARG A 13 1.375 1.726 1.674 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -0.677 1.453 0.429 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.647 1.987 1.787 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.321 4.209 1.616 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.192 3.631 0.043 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.970 3.702 -0.848 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.738 3.567 0.721 1.00 0.67 H new ATOM 0 HE ARG A 13 -1.287 5.975 0.785 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.948 4.537 -1.018 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.699 6.092 -1.391 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -2.240 7.990 0.302 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -3.731 8.050 -0.644 1.00 1.65 H new ATOM 187 N THR A 14 1.608 3.589 3.264 1.00 0.20 N ATOM 188 CA THR A 14 1.781 4.697 4.180 1.00 0.24 C ATOM 189 C THR A 14 0.987 5.896 3.671 1.00 0.19 C ATOM 190 O THR A 14 0.688 5.981 2.476 1.00 0.20 O ATOM 191 CB THR A 14 3.269 5.083 4.326 1.00 0.34 C ATOM 192 OG1 THR A 14 3.824 5.417 3.048 1.00 0.72 O ATOM 193 CG2 THR A 14 4.065 3.945 4.943 1.00 0.72 C ATOM 0 H THR A 14 2.369 3.468 2.595 1.00 0.20 H new ATOM 0 HA THR A 14 1.417 4.392 5.161 1.00 0.24 H new ATOM 0 HB THR A 14 3.328 5.950 4.984 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.737 5.753 3.166 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.110 4.240 5.036 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.664 3.714 5.930 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.992 3.063 4.306 1.00 0.72 H new ATOM 201 N PRO A 15 0.620 6.835 4.561 1.00 0.27 N ATOM 202 CA PRO A 15 -0.056 8.076 4.160 1.00 0.29 C ATOM 203 C PRO A 15 0.835 8.928 3.267 1.00 0.29 C ATOM 204 O PRO A 15 0.393 9.904 2.667 1.00 0.46 O ATOM 205 CB PRO A 15 -0.339 8.791 5.487 1.00 0.45 C ATOM 206 CG PRO A 15 -0.215 7.731 6.531 1.00 0.75 C ATOM 207 CD PRO A 15 0.806 6.758 6.018 1.00 0.42 C ATOM 0 HA PRO A 15 -0.960 7.886 3.581 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.372 9.599 5.659 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.334 9.235 5.492 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.098 8.158 7.484 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -1.172 7.238 6.701 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.817 7.039 6.313 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.632 5.751 6.396 1.00 0.42 H new ATOM 215 N ASP A 16 2.093 8.524 3.181 1.00 0.29 N ATOM 216 CA ASP A 16 3.071 9.191 2.344 1.00 0.42 C ATOM 217 C ASP A 16 2.928 8.750 0.887 1.00 0.37 C ATOM 218 O ASP A 16 3.253 9.495 -0.037 1.00 0.60 O ATOM 219 CB ASP A 16 4.469 8.869 2.854 1.00 0.64 C ATOM 220 CG ASP A 16 5.552 9.525 2.036 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.616 10.771 2.020 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.326 8.795 1.387 1.00 1.99 O ATOM 0 H ASP A 16 2.463 7.722 3.692 1.00 0.29 H new ATOM 0 HA ASP A 16 2.903 10.267 2.390 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.556 9.193 3.891 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.615 7.789 2.844 1.00 0.64 H new ATOM 227 N GLY A 17 2.438 7.532 0.690 1.00 0.27 N ATOM 228 CA GLY A 17 2.227 7.021 -0.652 1.00 0.34 C ATOM 229 C GLY A 17 3.093 5.813 -0.974 1.00 0.35 C ATOM 230 O GLY A 17 3.013 5.256 -2.068 1.00 0.66 O ATOM 0 H GLY A 17 2.182 6.887 1.438 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.178 6.750 -0.770 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.435 7.812 -1.372 1.00 0.34 H new ATOM 234 N ARG A 18 3.920 5.406 -0.024 1.00 0.26 N ATOM 235 CA ARG A 18 4.774 4.236 -0.201 1.00 0.27 C ATOM 236 C ARG A 18 3.992 2.963 0.105 1.00 0.25 C ATOM 237 O ARG A 18 3.187 2.930 1.036 1.00 0.46 O ATOM 238 CB ARG A 18 6.015 4.344 0.698 1.00 0.41 C ATOM 239 CG ARG A 18 6.814 3.053 0.813 1.00 1.37 C ATOM 240 CD ARG A 18 8.134 3.266 1.541 1.00 1.54 C ATOM 241 NE ARG A 18 7.964 3.914 2.849 1.00 1.94 N ATOM 242 CZ ARG A 18 8.557 3.499 3.978 1.00 2.66 C ATOM 243 NH1 ARG A 18 9.271 2.377 3.995 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.416 4.207 5.092 1.00 3.54 N ATOM 0 H ARG A 18 4.020 5.868 0.880 1.00 0.26 H new ATOM 0 HA ARG A 18 5.106 4.193 -1.238 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.665 5.128 0.309 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.702 4.655 1.695 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.223 2.306 1.343 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.009 2.656 -0.183 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.627 2.304 1.679 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.791 3.876 0.921 1.00 1.54 H new ATOM 0 HE ARG A 18 7.356 4.731 2.902 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.372 1.824 3.144 1.00 2.99 H new ATOM 0 HH12 ARG A 18 9.718 2.070 4.859 1.00 2.99 H new ATOM 0 HH21 ARG A 18 7.859 5.062 5.086 1.00 3.54 H new ATOM 0 HH22 ARG A 18 8.865 3.896 5.954 1.00 3.54 H new ATOM 258 N CYS A 19 4.223 1.924 -0.689 1.00 0.27 N ATOM 259 CA CYS A 19 3.519 0.658 -0.524 1.00 0.38 C ATOM 260 C CYS A 19 4.510 -0.476 -0.304 1.00 0.30 C ATOM 261 O CYS A 19 5.278 -0.814 -1.206 1.00 0.38 O ATOM 262 CB CYS A 19 2.671 0.361 -1.763 1.00 0.57 C ATOM 263 SG CYS A 19 1.476 1.672 -2.196 1.00 0.70 S ATOM 0 H CYS A 19 4.895 1.934 -1.456 1.00 0.27 H new ATOM 0 HA CYS A 19 2.869 0.737 0.348 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.335 0.198 -2.612 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.127 -0.570 -1.601 1.00 0.57 H new ATOM 268 N LYS A 20 4.503 -1.067 0.883 1.00 0.29 N ATOM 269 CA LYS A 20 5.433 -2.147 1.181 1.00 0.35 C ATOM 270 C LYS A 20 4.714 -3.331 1.819 1.00 0.25 C ATOM 271 O LYS A 20 3.787 -3.148 2.607 1.00 0.32 O ATOM 272 CB LYS A 20 6.550 -1.644 2.099 1.00 0.57 C ATOM 273 CG LYS A 20 6.074 -1.260 3.492 1.00 1.23 C ATOM 274 CD LYS A 20 7.223 -0.761 4.351 1.00 1.33 C ATOM 275 CE LYS A 20 6.896 -0.862 5.831 1.00 1.62 C ATOM 276 NZ LYS A 20 6.717 -2.277 6.253 1.00 1.70 N ATOM 0 H LYS A 20 3.873 -0.821 1.646 1.00 0.29 H new ATOM 0 HA LYS A 20 5.872 -2.486 0.243 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.312 -2.418 2.186 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.026 -0.779 1.637 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.311 -0.486 3.417 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.608 -2.122 3.970 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.119 -1.342 4.135 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.446 0.275 4.096 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.696 -0.406 6.414 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.987 -0.300 6.043 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.949 -2.370 7.263 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.730 -2.564 6.096 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.347 -2.888 5.695 1.00 1.70 H new ATOM 290 N PRO A 21 5.110 -4.561 1.454 1.00 0.24 N ATOM 291 CA PRO A 21 4.552 -5.787 2.035 1.00 0.30 C ATOM 292 C PRO A 21 4.734 -5.846 3.550 1.00 0.39 C ATOM 293 O PRO A 21 5.685 -5.285 4.102 1.00 0.50 O ATOM 294 CB PRO A 21 5.344 -6.908 1.352 1.00 0.46 C ATOM 295 CG PRO A 21 5.837 -6.294 0.092 1.00 0.47 C ATOM 296 CD PRO A 21 6.120 -4.860 0.427 1.00 0.35 C ATOM 0 HA PRO A 21 3.476 -5.857 1.876 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.169 -7.250 1.977 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.714 -7.775 1.152 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.735 -6.798 -0.265 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.092 -6.372 -0.700 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.134 -4.725 0.805 1.00 0.35 H new ATOM 0 HD3 PRO A 21 6.016 -4.213 -0.444 1.00 0.35 H new ATOM 304 N THR A 22 3.809 -6.512 4.218 1.00 0.47 N ATOM 305 CA THR A 22 3.827 -6.601 5.666 1.00 0.67 C ATOM 306 C THR A 22 4.533 -7.868 6.146 1.00 1.03 C ATOM 307 O THR A 22 5.140 -7.886 7.222 1.00 1.75 O ATOM 308 CB THR A 22 2.393 -6.558 6.213 1.00 0.97 C ATOM 309 OG1 THR A 22 1.581 -7.525 5.528 1.00 1.67 O ATOM 310 CG2 THR A 22 1.800 -5.170 6.027 1.00 0.83 C ATOM 0 H THR A 22 3.031 -7.002 3.776 1.00 0.47 H new ATOM 0 HA THR A 22 4.387 -5.746 6.045 1.00 0.67 H new ATOM 0 HB THR A 22 2.417 -6.794 7.277 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.668 -7.495 5.882 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.783 -5.153 6.419 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.407 -4.440 6.562 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.784 -4.920 4.966 1.00 0.83 H new