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 -166:sc= -0.059 (180deg=-0.365) USER MOD Single : A 14 THR OG1 : rot -67:sc= 0.34 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.027 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0352) USER MOD Single : A 22 THR OG1 : rot -29:sc= 0.27 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.433 -5.035 -0.254 1.00 0.55 N ATOM 88 CA VAL A 8 1.757 -6.328 0.350 1.00 0.45 C ATOM 89 C VAL A 8 2.512 -6.143 1.680 1.00 0.31 C ATOM 90 O VAL A 8 2.957 -5.045 1.995 1.00 0.30 O ATOM 91 CB VAL A 8 2.616 -7.177 -0.625 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.745 -8.620 -0.159 1.00 0.82 C ATOM 93 CG2 VAL A 8 2.041 -7.123 -2.033 1.00 0.76 C ATOM 0 HA VAL A 8 0.821 -6.848 0.552 1.00 0.45 H new ATOM 0 HB VAL A 8 3.617 -6.745 -0.636 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.354 -9.179 -0.870 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.219 -8.644 0.822 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.755 -9.072 -0.095 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.658 -7.724 -2.701 1.00 0.76 H new ATOM 0 HG22 VAL A 8 1.024 -7.515 -2.026 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.029 -6.090 -2.382 1.00 0.76 H new ATOM 103 N ALA A 9 2.649 -7.216 2.459 1.00 0.32 N ATOM 104 CA ALA A 9 3.383 -7.164 3.723 1.00 0.34 C ATOM 105 C ALA A 9 4.837 -6.741 3.509 1.00 0.30 C ATOM 106 O ALA A 9 5.396 -5.982 4.305 1.00 0.36 O ATOM 107 CB ALA A 9 3.315 -8.514 4.419 1.00 0.48 C ATOM 0 H ALA A 9 2.261 -8.133 2.236 1.00 0.32 H new ATOM 0 HA ALA A 9 2.913 -6.412 4.358 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.864 -8.467 5.359 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.274 -8.768 4.619 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.758 -9.276 3.778 1.00 0.48 H new ATOM 113 N GLY A 10 5.435 -7.220 2.419 1.00 0.27 N ATOM 114 CA GLY A 10 6.781 -6.808 2.056 1.00 0.28 C ATOM 115 C GLY A 10 6.771 -5.538 1.240 1.00 0.19 C ATOM 116 O GLY A 10 7.734 -5.222 0.539 1.00 0.24 O ATOM 0 H GLY A 10 5.008 -7.889 1.779 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.372 -6.656 2.959 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.265 -7.603 1.488 1.00 0.28 H new ATOM 120 N TYR A 11 5.660 -4.829 1.322 1.00 0.12 N ATOM 121 CA TYR A 11 5.497 -3.552 0.665 1.00 0.14 C ATOM 122 C TYR A 11 4.916 -2.547 1.649 1.00 0.20 C ATOM 123 O TYR A 11 3.714 -2.326 1.680 1.00 0.33 O ATOM 124 CB TYR A 11 4.580 -3.676 -0.557 1.00 0.21 C ATOM 125 CG TYR A 11 5.288 -4.080 -1.829 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.530 -5.416 -2.100 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.720 -3.135 -2.747 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.178 -5.807 -3.249 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.371 -3.516 -3.903 1.00 0.34 C ATOM 130 CZ TYR A 11 6.578 -4.787 -4.181 1.00 0.43 C ATOM 131 OH TYR A 11 7.239 -5.240 -5.298 1.00 0.53 O ATOM 0 H TYR A 11 4.841 -5.128 1.851 1.00 0.12 H new ATOM 0 HA TYR A 11 6.474 -3.210 0.323 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.802 -4.408 -0.340 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.081 -2.721 -0.721 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.204 -6.166 -1.395 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.545 -2.087 -2.555 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.380 -6.850 -3.445 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.717 -2.759 -4.591 1.00 0.34 H new ATOM 0 HH TYR A 11 7.470 -4.480 -5.872 1.00 0.53 H new ATOM 141 N MET A 12 5.762 -1.958 2.470 1.00 0.22 N ATOM 142 CA MET A 12 5.282 -1.022 3.479 1.00 0.32 C ATOM 143 C MET A 12 5.245 0.384 2.905 1.00 0.29 C ATOM 144 O MET A 12 6.283 0.948 2.576 1.00 0.31 O ATOM 145 CB MET A 12 6.154 -1.080 4.739 1.00 0.44 C ATOM 146 CG MET A 12 6.039 -2.396 5.493 1.00 0.53 C ATOM 147 SD MET A 12 6.980 -2.418 7.033 1.00 1.55 S ATOM 148 CE MET A 12 8.653 -2.272 6.414 1.00 2.14 C ATOM 0 H MET A 12 6.771 -2.104 2.464 1.00 0.22 H new ATOM 0 HA MET A 12 4.270 -1.306 3.767 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.195 -0.920 4.459 1.00 0.44 H new ATOM 0 HB3 MET A 12 5.874 -0.263 5.404 1.00 0.44 H new ATOM 0 HG2 MET A 12 4.989 -2.590 5.713 1.00 0.53 H new ATOM 0 HG3 MET A 12 6.385 -3.206 4.852 1.00 0.53 H new ATOM 0 HE1 MET A 12 9.358 -2.518 7.208 1.00 2.14 H new ATOM 0 HE2 MET A 12 8.793 -2.958 5.579 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.828 -1.250 6.077 1.00 2.14 H new ATOM 158 N ARG A 13 4.043 0.939 2.754 1.00 0.32 N ATOM 159 CA ARG A 13 3.880 2.222 2.075 1.00 0.29 C ATOM 160 C ARG A 13 4.704 3.323 2.730 1.00 0.23 C ATOM 161 O ARG A 13 4.866 3.369 3.951 1.00 0.38 O ATOM 162 CB ARG A 13 2.413 2.658 2.025 1.00 0.38 C ATOM 163 CG ARG A 13 1.835 3.069 3.363 1.00 1.17 C ATOM 164 CD ARG A 13 0.475 3.717 3.188 1.00 0.93 C ATOM 165 NE ARG A 13 -0.043 4.247 4.450 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.343 4.277 4.767 1.00 1.44 C ATOM 167 NH1 ARG A 13 -2.258 3.904 3.876 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.732 4.712 5.966 1.00 1.90 N ATOM 0 H ARG A 13 3.174 0.523 3.090 1.00 0.32 H new ATOM 0 HA ARG A 13 4.240 2.070 1.058 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.319 3.493 1.331 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.817 1.839 1.622 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.746 2.196 4.009 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.513 3.764 3.858 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.548 4.523 2.458 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.227 2.986 2.786 1.00 0.93 H new ATOM 0 HE ARG A 13 0.625 4.615 5.127 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.970 3.594 2.948 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -3.248 3.928 4.121 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -1.038 5.023 6.645 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.724 4.733 6.204 1.00 1.90 H new ATOM 182 N THR A 14 5.228 4.198 1.900 1.00 0.19 N ATOM 183 CA THR A 14 5.990 5.331 2.363 1.00 0.21 C ATOM 184 C THR A 14 5.162 6.598 2.218 1.00 0.19 C ATOM 185 O THR A 14 4.141 6.599 1.532 1.00 0.17 O ATOM 186 CB THR A 14 7.292 5.476 1.551 1.00 0.34 C ATOM 187 OG1 THR A 14 6.979 5.619 0.161 1.00 0.40 O ATOM 188 CG2 THR A 14 8.181 4.259 1.738 1.00 0.42 C ATOM 0 H THR A 14 5.136 4.142 0.886 1.00 0.19 H new ATOM 0 HA THR A 14 6.244 5.174 3.411 1.00 0.21 H new ATOM 0 HB THR A 14 7.823 6.359 1.907 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.593 4.783 -0.175 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.094 4.383 1.156 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.434 4.152 2.793 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.653 3.367 1.400 1.00 0.42 H new ATOM 196 N PRO A 15 5.559 7.676 2.899 1.00 0.31 N ATOM 197 CA PRO A 15 4.986 9.018 2.695 1.00 0.40 C ATOM 198 C PRO A 15 5.120 9.520 1.244 1.00 0.39 C ATOM 199 O PRO A 15 4.585 10.573 0.891 1.00 0.52 O ATOM 200 CB PRO A 15 5.790 9.914 3.645 1.00 0.57 C ATOM 201 CG PRO A 15 6.957 9.095 4.094 1.00 0.67 C ATOM 202 CD PRO A 15 6.537 7.659 3.990 1.00 0.41 C ATOM 0 HA PRO A 15 3.914 9.019 2.892 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.121 10.821 3.139 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.183 10.226 4.494 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.830 9.290 3.471 1.00 0.67 H new ATOM 0 HG3 PRO A 15 7.235 9.344 5.118 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.381 7.008 3.764 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.097 7.300 4.920 1.00 0.41 H new ATOM 210 N ASP A 16 5.840 8.763 0.414 1.00 0.33 N ATOM 211 CA ASP A 16 5.948 9.047 -1.019 1.00 0.41 C ATOM 212 C ASP A 16 4.693 8.548 -1.735 1.00 0.35 C ATOM 213 O ASP A 16 4.370 8.973 -2.845 1.00 0.57 O ATOM 214 CB ASP A 16 7.197 8.352 -1.600 1.00 0.50 C ATOM 215 CG ASP A 16 7.361 8.543 -3.103 1.00 1.22 C ATOM 216 OD1 ASP A 16 7.622 9.686 -3.542 1.00 1.45 O ATOM 217 OD2 ASP A 16 7.212 7.554 -3.853 1.00 1.95 O ATOM 0 H ASP A 16 6.362 7.940 0.714 1.00 0.33 H new ATOM 0 HA ASP A 16 6.042 10.123 -1.167 1.00 0.41 H new ATOM 0 HB2 ASP A 16 8.083 8.736 -1.095 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.143 7.285 -1.382 1.00 0.50 H new ATOM 222 N GLY A 17 3.978 7.658 -1.065 1.00 0.21 N ATOM 223 CA GLY A 17 2.800 7.040 -1.641 1.00 0.27 C ATOM 224 C GLY A 17 3.158 5.776 -2.380 1.00 0.27 C ATOM 225 O GLY A 17 2.318 5.140 -3.015 1.00 0.51 O ATOM 0 H GLY A 17 4.196 7.348 -0.118 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.082 6.813 -0.853 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.315 7.739 -2.323 1.00 0.27 H new ATOM 229 N ARG A 18 4.425 5.422 -2.287 1.00 0.24 N ATOM 230 CA ARG A 18 4.945 4.223 -2.906 1.00 0.33 C ATOM 231 C ARG A 18 5.129 3.162 -1.837 1.00 0.33 C ATOM 232 O ARG A 18 5.541 3.476 -0.720 1.00 0.51 O ATOM 233 CB ARG A 18 6.282 4.544 -3.567 1.00 0.47 C ATOM 234 CG ARG A 18 6.715 3.563 -4.637 1.00 0.68 C ATOM 235 CD ARG A 18 7.989 4.043 -5.302 1.00 0.91 C ATOM 236 NE ARG A 18 7.936 5.482 -5.574 1.00 1.56 N ATOM 237 CZ ARG A 18 8.254 6.042 -6.737 1.00 2.33 C ATOM 238 NH1 ARG A 18 8.677 5.294 -7.753 1.00 2.70 N ATOM 239 NH2 ARG A 18 8.156 7.358 -6.880 1.00 3.05 N ATOM 0 H ARG A 18 5.124 5.962 -1.777 1.00 0.24 H new ATOM 0 HA ARG A 18 4.254 3.854 -3.664 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.223 5.539 -4.009 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.052 4.582 -2.796 1.00 0.47 H new ATOM 0 HG2 ARG A 18 6.875 2.579 -4.196 1.00 0.68 H new ATOM 0 HG3 ARG A 18 5.926 3.454 -5.381 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.842 3.823 -4.660 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.143 3.500 -6.234 1.00 0.91 H new ATOM 0 HE ARG A 18 7.634 6.097 -4.818 1.00 1.56 H new ATOM 0 HH11 ARG A 18 8.759 4.283 -7.643 1.00 2.70 H new ATOM 0 HH12 ARG A 18 8.919 5.731 -8.642 1.00 2.70 H new ATOM 0 HH21 ARG A 18 7.838 7.933 -6.100 1.00 3.05 H new ATOM 0 HH22 ARG A 18 8.399 7.794 -7.770 1.00 3.05 H new ATOM 253 N CYS A 19 4.820 1.921 -2.153 1.00 0.25 N ATOM 254 CA CYS A 19 4.980 0.855 -1.188 1.00 0.29 C ATOM 255 C CYS A 19 6.443 0.446 -1.172 1.00 0.25 C ATOM 256 O CYS A 19 7.040 0.270 -2.233 1.00 0.26 O ATOM 257 CB CYS A 19 4.087 -0.333 -1.564 1.00 0.39 C ATOM 258 SG CYS A 19 2.456 0.134 -2.245 1.00 0.60 S ATOM 0 H CYS A 19 4.460 1.628 -3.061 1.00 0.25 H new ATOM 0 HA CYS A 19 4.683 1.193 -0.195 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.610 -0.948 -2.296 1.00 0.39 H new ATOM 0 HB3 CYS A 19 3.934 -0.951 -0.679 1.00 0.39 H new ATOM 0 HG CYS A 19 1.782 -0.940 -2.532 1.00 0.60 H new ATOM 263 N LYS A 20 7.023 0.311 0.014 1.00 0.24 N ATOM 264 CA LYS A 20 8.437 -0.016 0.135 1.00 0.24 C ATOM 265 C LYS A 20 8.633 -1.491 -0.142 1.00 0.19 C ATOM 266 O LYS A 20 8.230 -2.342 0.655 1.00 0.16 O ATOM 267 CB LYS A 20 8.980 0.339 1.529 1.00 0.29 C ATOM 268 CG LYS A 20 10.410 -0.129 1.775 1.00 0.35 C ATOM 269 CD LYS A 20 11.375 0.453 0.755 1.00 0.47 C ATOM 270 CE LYS A 20 12.783 -0.095 0.942 1.00 0.60 C ATOM 271 NZ LYS A 20 13.391 0.334 2.231 1.00 1.38 N ATOM 0 H LYS A 20 6.537 0.423 0.904 1.00 0.24 H new ATOM 0 HA LYS A 20 8.992 0.575 -0.594 1.00 0.24 H new ATOM 0 HB2 LYS A 20 8.935 1.420 1.661 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.329 -0.102 2.284 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.721 0.163 2.778 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.449 -1.218 1.733 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.025 0.223 -0.251 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.391 1.539 0.846 1.00 0.47 H new ATOM 0 HE2 LYS A 20 12.755 -1.184 0.901 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.413 0.239 0.117 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.377 0.008 2.275 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.366 1.372 2.298 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 12.855 -0.077 3.022 1.00 1.38 H new ATOM 285 N PRO A 21 9.254 -1.796 -1.285 1.00 0.22 N ATOM 286 CA PRO A 21 9.390 -3.154 -1.779 1.00 0.26 C ATOM 287 C PRO A 21 10.609 -3.867 -1.202 1.00 0.33 C ATOM 288 O PRO A 21 11.727 -3.719 -1.696 1.00 0.59 O ATOM 289 CB PRO A 21 9.523 -2.932 -3.287 1.00 0.37 C ATOM 290 CG PRO A 21 10.269 -1.647 -3.407 1.00 0.41 C ATOM 291 CD PRO A 21 9.890 -0.821 -2.200 1.00 0.30 C ATOM 0 HA PRO A 21 8.557 -3.799 -1.498 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.062 -3.751 -3.763 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.547 -2.871 -3.768 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.344 -1.823 -3.435 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.006 -1.130 -4.330 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.764 -0.357 -1.744 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.204 -0.017 -2.466 1.00 0.30 H new ATOM 299 N THR A 22 10.390 -4.612 -0.133 1.00 0.36 N ATOM 300 CA THR A 22 11.458 -5.378 0.483 1.00 0.50 C ATOM 301 C THR A 22 11.268 -6.868 0.186 1.00 0.86 C ATOM 302 O THR A 22 12.157 -7.682 0.452 1.00 1.19 O ATOM 303 CB THR A 22 11.529 -5.134 2.014 1.00 0.91 C ATOM 304 OG1 THR A 22 12.701 -5.761 2.555 1.00 1.80 O ATOM 305 CG2 THR A 22 10.291 -5.673 2.720 1.00 0.56 C ATOM 0 H THR A 22 9.484 -4.703 0.326 1.00 0.36 H new ATOM 0 HA THR A 22 12.403 -5.043 0.056 1.00 0.50 H new ATOM 0 HB THR A 22 11.576 -4.058 2.180 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.934 -6.543 2.012 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.372 -5.486 3.791 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.404 -5.173 2.331 1.00 0.56 H new ATOM 0 HG23 THR A 22 10.210 -6.746 2.544 1.00 0.56 H new