USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 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 -159:sc= -0.222 (180deg=-0.888) USER MOD Single : A 14 THR OG1 : rot -63:sc= -0.26! USER MOD Single : A 19 CYS SG : rot 180:sc= -0.204 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -25:sc= 0.945 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.349 -5.559 0.135 1.00 0.55 N ATOM 88 CA VAL A 8 1.340 -6.625 1.132 1.00 0.45 C ATOM 89 C VAL A 8 2.389 -6.335 2.211 1.00 0.31 C ATOM 90 O VAL A 8 2.915 -5.228 2.279 1.00 0.30 O ATOM 91 CB VAL A 8 1.642 -7.998 0.475 1.00 0.65 C ATOM 92 CG1 VAL A 8 0.977 -9.135 1.240 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.207 -8.009 -0.984 1.00 0.76 C ATOM 0 HA VAL A 8 0.348 -6.664 1.583 1.00 0.45 H new ATOM 0 HB VAL A 8 2.720 -8.152 0.513 1.00 0.65 H new ATOM 0 HG11 VAL A 8 1.207 -10.084 0.755 1.00 0.82 H new ATOM 0 HG12 VAL A 8 1.350 -9.151 2.264 1.00 0.82 H new ATOM 0 HG13 VAL A 8 -0.103 -8.985 1.249 1.00 0.82 H new ATOM 0 HG21 VAL A 8 1.429 -8.982 -1.423 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.135 -7.819 -1.046 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.745 -7.234 -1.530 1.00 0.76 H new ATOM 103 N ALA A 9 2.709 -7.332 3.032 1.00 0.32 N ATOM 104 CA ALA A 9 3.714 -7.175 4.077 1.00 0.34 C ATOM 105 C ALA A 9 5.086 -6.879 3.476 1.00 0.30 C ATOM 106 O ALA A 9 5.961 -6.318 4.135 1.00 0.36 O ATOM 107 CB ALA A 9 3.777 -8.427 4.933 1.00 0.48 C ATOM 0 H ALA A 9 2.285 -8.259 2.993 1.00 0.32 H new ATOM 0 HA ALA A 9 3.427 -6.330 4.702 1.00 0.34 H new ATOM 0 HB1 ALA A 9 4.531 -8.299 5.710 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.805 -8.601 5.395 1.00 0.48 H new ATOM 0 HB3 ALA A 9 4.040 -9.281 4.309 1.00 0.48 H new ATOM 113 N GLY A 10 5.261 -7.263 2.217 1.00 0.27 N ATOM 114 CA GLY A 10 6.498 -6.973 1.512 1.00 0.28 C ATOM 115 C GLY A 10 6.464 -5.611 0.848 1.00 0.19 C ATOM 116 O GLY A 10 7.304 -5.304 0.004 1.00 0.24 O ATOM 0 H GLY A 10 4.567 -7.772 1.669 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.333 -7.015 2.211 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.675 -7.740 0.758 1.00 0.28 H new ATOM 120 N TYR A 11 5.484 -4.803 1.225 1.00 0.12 N ATOM 121 CA TYR A 11 5.346 -3.452 0.713 1.00 0.14 C ATOM 122 C TYR A 11 4.935 -2.495 1.825 1.00 0.20 C ATOM 123 O TYR A 11 3.753 -2.365 2.137 1.00 0.33 O ATOM 124 CB TYR A 11 4.308 -3.397 -0.407 1.00 0.21 C ATOM 125 CG TYR A 11 4.830 -3.805 -1.766 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.520 -2.910 -2.571 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.652 -5.103 -2.231 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.016 -3.298 -3.802 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.138 -5.494 -3.458 1.00 0.48 C ATOM 130 CZ TYR A 11 5.756 -4.519 -4.285 1.00 0.43 C ATOM 131 OH TYR A 11 6.316 -4.992 -5.456 1.00 0.53 O ATOM 0 H TYR A 11 4.762 -5.068 1.895 1.00 0.12 H new ATOM 0 HA TYR A 11 6.315 -3.149 0.316 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.473 -4.045 -0.143 1.00 0.21 H new ATOM 0 HB3 TYR A 11 3.916 -2.382 -0.472 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.672 -1.896 -2.231 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.123 -5.818 -1.618 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.618 -2.611 -4.378 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.051 -6.520 -3.785 1.00 0.48 H new ATOM 0 HH TYR A 11 5.997 -5.903 -5.627 1.00 0.53 H new ATOM 141 N MET A 12 5.915 -1.845 2.436 1.00 0.22 N ATOM 142 CA MET A 12 5.643 -0.848 3.468 1.00 0.32 C ATOM 143 C MET A 12 5.520 0.519 2.820 1.00 0.29 C ATOM 144 O MET A 12 6.513 1.084 2.372 1.00 0.31 O ATOM 145 CB MET A 12 6.762 -0.829 4.515 1.00 0.44 C ATOM 146 CG MET A 12 6.952 -2.155 5.232 1.00 0.53 C ATOM 147 SD MET A 12 8.288 -2.101 6.443 1.00 1.55 S ATOM 148 CE MET A 12 9.678 -1.648 5.409 1.00 2.14 C ATOM 0 H MET A 12 6.905 -1.988 2.237 1.00 0.22 H new ATOM 0 HA MET A 12 4.711 -1.105 3.971 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.697 -0.552 4.029 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.545 -0.056 5.252 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.023 -2.430 5.732 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.162 -2.934 4.499 1.00 0.53 H new ATOM 0 HE1 MET A 12 10.607 -1.931 5.904 1.00 2.14 H new ATOM 0 HE2 MET A 12 9.604 -2.166 4.453 1.00 2.14 H new ATOM 0 HE3 MET A 12 9.670 -0.571 5.240 1.00 2.14 H new ATOM 158 N ARG A 13 4.304 1.041 2.746 1.00 0.32 N ATOM 159 CA ARG A 13 4.068 2.292 2.040 1.00 0.29 C ATOM 160 C ARG A 13 4.819 3.445 2.688 1.00 0.23 C ATOM 161 O ARG A 13 5.071 3.450 3.894 1.00 0.38 O ATOM 162 CB ARG A 13 2.579 2.639 1.950 1.00 0.38 C ATOM 163 CG ARG A 13 1.989 3.255 3.209 1.00 1.17 C ATOM 164 CD ARG A 13 0.577 3.749 2.953 1.00 0.93 C ATOM 165 NE ARG A 13 0.082 4.608 4.031 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.205 4.882 4.234 1.00 1.44 C ATOM 167 NH1 ARG A 13 -2.138 4.324 3.467 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.557 5.721 5.202 1.00 1.90 N ATOM 0 H ARG A 13 3.472 0.622 3.162 1.00 0.32 H new ATOM 0 HA ARG A 13 4.444 2.143 1.028 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.431 3.331 1.121 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.023 1.732 1.712 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.982 2.518 4.012 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.615 4.083 3.542 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.553 4.300 2.013 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.089 2.894 2.839 1.00 0.93 H new ATOM 0 HE ARG A 13 0.765 5.022 4.665 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.868 3.684 2.720 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -3.123 4.537 3.626 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.842 6.153 5.787 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.542 5.933 5.360 1.00 1.90 H new ATOM 182 N THR A 14 5.172 4.417 1.872 1.00 0.19 N ATOM 183 CA THR A 14 5.918 5.573 2.329 1.00 0.21 C ATOM 184 C THR A 14 5.051 6.827 2.267 1.00 0.19 C ATOM 185 O THR A 14 4.019 6.838 1.594 1.00 0.17 O ATOM 186 CB THR A 14 7.173 5.791 1.462 1.00 0.34 C ATOM 187 OG1 THR A 14 6.790 5.983 0.094 1.00 0.40 O ATOM 188 CG2 THR A 14 8.111 4.602 1.558 1.00 0.42 C ATOM 0 H THR A 14 4.951 4.429 0.876 1.00 0.19 H new ATOM 0 HA THR A 14 6.219 5.387 3.360 1.00 0.21 H new ATOM 0 HB THR A 14 7.692 6.676 1.830 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.358 5.170 -0.242 1.00 0.40 H new ATOM 0 HG21 THR A 14 8.989 4.780 0.937 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.421 4.466 2.594 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.598 3.705 1.212 1.00 0.42 H new ATOM 196 N PRO A 15 5.456 7.896 2.978 1.00 0.31 N ATOM 197 CA PRO A 15 4.822 9.221 2.876 1.00 0.40 C ATOM 198 C PRO A 15 4.916 9.802 1.462 1.00 0.39 C ATOM 199 O PRO A 15 4.335 10.844 1.161 1.00 0.52 O ATOM 200 CB PRO A 15 5.616 10.079 3.867 1.00 0.57 C ATOM 201 CG PRO A 15 6.246 9.103 4.803 1.00 0.67 C ATOM 202 CD PRO A 15 6.525 7.874 3.987 1.00 0.41 C ATOM 0 HA PRO A 15 3.755 9.179 3.095 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.369 10.678 3.355 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.965 10.772 4.399 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.165 9.507 5.228 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.582 8.876 5.637 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.513 7.910 3.529 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.488 6.970 4.594 1.00 0.41 H new ATOM 210 N ASP A 16 5.662 9.113 0.607 1.00 0.33 N ATOM 211 CA ASP A 16 5.756 9.451 -0.807 1.00 0.41 C ATOM 212 C ASP A 16 4.519 8.943 -1.539 1.00 0.35 C ATOM 213 O ASP A 16 4.049 9.552 -2.503 1.00 0.57 O ATOM 214 CB ASP A 16 7.014 8.811 -1.405 1.00 0.50 C ATOM 215 CG ASP A 16 7.038 8.847 -2.919 1.00 1.22 C ATOM 216 OD1 ASP A 16 6.476 7.927 -3.551 1.00 1.95 O ATOM 217 OD2 ASP A 16 7.608 9.807 -3.483 1.00 1.45 O ATOM 0 H ASP A 16 6.220 8.302 0.876 1.00 0.33 H new ATOM 0 HA ASP A 16 5.817 10.534 -0.917 1.00 0.41 H new ATOM 0 HB2 ASP A 16 7.894 9.327 -1.021 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.081 7.776 -1.071 1.00 0.50 H new ATOM 222 N GLY A 17 3.988 7.831 -1.055 1.00 0.21 N ATOM 223 CA GLY A 17 2.824 7.227 -1.663 1.00 0.27 C ATOM 224 C GLY A 17 3.132 5.864 -2.228 1.00 0.27 C ATOM 225 O GLY A 17 2.256 5.002 -2.304 1.00 0.51 O ATOM 0 H GLY A 17 4.349 7.332 -0.242 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.029 7.142 -0.922 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.451 7.874 -2.457 1.00 0.27 H new ATOM 229 N ARG A 18 4.380 5.666 -2.628 1.00 0.24 N ATOM 230 CA ARG A 18 4.828 4.373 -3.124 1.00 0.33 C ATOM 231 C ARG A 18 5.105 3.441 -1.947 1.00 0.33 C ATOM 232 O ARG A 18 5.314 3.901 -0.822 1.00 0.51 O ATOM 233 CB ARG A 18 6.097 4.549 -3.963 1.00 0.47 C ATOM 234 CG ARG A 18 6.555 3.290 -4.684 1.00 0.68 C ATOM 235 CD ARG A 18 7.884 3.496 -5.390 1.00 0.91 C ATOM 236 NE ARG A 18 8.958 3.829 -4.454 1.00 1.56 N ATOM 237 CZ ARG A 18 10.203 4.131 -4.821 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.547 4.086 -6.096 1.00 2.70 N ATOM 239 NH2 ARG A 18 11.109 4.456 -3.911 1.00 3.05 N ATOM 0 H ARG A 18 5.102 6.387 -2.619 1.00 0.24 H new ATOM 0 HA ARG A 18 4.049 3.937 -3.750 1.00 0.33 H new ATOM 0 HB2 ARG A 18 5.924 5.333 -4.701 1.00 0.47 H new ATOM 0 HB3 ARG A 18 6.902 4.894 -3.314 1.00 0.47 H new ATOM 0 HG2 ARG A 18 6.647 2.474 -3.967 1.00 0.68 H new ATOM 0 HG3 ARG A 18 5.799 2.992 -5.411 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.148 2.591 -5.937 1.00 0.91 H new ATOM 0 HD3 ARG A 18 7.784 4.295 -6.125 1.00 0.91 H new ATOM 0 HE ARG A 18 8.740 3.830 -3.458 1.00 1.56 H new ATOM 0 HH11 ARG A 18 9.859 3.820 -6.801 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.500 4.317 -6.376 1.00 2.70 H new ATOM 0 HH21 ARG A 18 10.855 4.476 -2.923 1.00 3.05 H new ATOM 0 HH22 ARG A 18 12.060 4.686 -4.198 1.00 3.05 H new ATOM 253 N CYS A 19 5.113 2.141 -2.190 1.00 0.25 N ATOM 254 CA CYS A 19 5.364 1.190 -1.128 1.00 0.29 C ATOM 255 C CYS A 19 6.783 0.658 -1.239 1.00 0.25 C ATOM 256 O CYS A 19 7.302 0.480 -2.345 1.00 0.26 O ATOM 257 CB CYS A 19 4.340 0.051 -1.169 1.00 0.39 C ATOM 258 SG CYS A 19 2.630 0.579 -0.812 1.00 0.60 S ATOM 0 H CYS A 19 4.950 1.725 -3.107 1.00 0.25 H new ATOM 0 HA CYS A 19 5.258 1.693 -0.167 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.368 -0.414 -2.155 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.632 -0.713 -0.448 1.00 0.39 H new ATOM 0 HG CYS A 19 1.837 -0.449 -0.872 1.00 0.60 H new ATOM 263 N LYS A 20 7.409 0.433 -0.094 1.00 0.24 N ATOM 264 CA LYS A 20 8.755 -0.099 -0.048 1.00 0.24 C ATOM 265 C LYS A 20 8.720 -1.596 -0.297 1.00 0.19 C ATOM 266 O LYS A 20 8.191 -2.363 0.508 1.00 0.16 O ATOM 267 CB LYS A 20 9.406 0.208 1.310 1.00 0.29 C ATOM 268 CG LYS A 20 10.712 -0.536 1.556 1.00 0.35 C ATOM 269 CD LYS A 20 11.773 -0.177 0.527 1.00 0.47 C ATOM 270 CE LYS A 20 13.054 -0.953 0.770 1.00 0.60 C ATOM 271 NZ LYS A 20 14.076 -0.670 -0.272 1.00 1.38 N ATOM 0 H LYS A 20 6.998 0.614 0.822 1.00 0.24 H new ATOM 0 HA LYS A 20 9.353 0.375 -0.826 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.593 1.280 1.377 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.702 -0.043 2.103 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.081 -0.301 2.554 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.528 -1.610 1.528 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.399 -0.390 -0.475 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.978 0.893 0.570 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.454 -0.696 1.751 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.835 -2.021 0.784 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.937 -1.218 -0.072 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.704 -0.938 -1.205 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.303 0.345 -0.269 1.00 1.38 H new ATOM 285 N PRO A 21 9.265 -2.030 -1.434 1.00 0.22 N ATOM 286 CA PRO A 21 9.269 -3.433 -1.817 1.00 0.26 C ATOM 287 C PRO A 21 10.400 -4.202 -1.128 1.00 0.33 C ATOM 288 O PRO A 21 11.575 -4.086 -1.489 1.00 0.59 O ATOM 289 CB PRO A 21 9.450 -3.353 -3.330 1.00 0.37 C ATOM 290 CG PRO A 21 10.308 -2.154 -3.533 1.00 0.41 C ATOM 291 CD PRO A 21 9.933 -1.185 -2.445 1.00 0.30 C ATOM 0 HA PRO A 21 8.370 -3.975 -1.524 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.924 -4.253 -3.722 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.493 -3.249 -3.841 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.364 -2.416 -3.475 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.142 -1.718 -4.518 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.811 -0.687 -2.033 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.269 -0.405 -2.816 1.00 0.30 H new ATOM 299 N THR A 22 10.032 -4.951 -0.098 1.00 0.36 N ATOM 300 CA THR A 22 10.995 -5.651 0.735 1.00 0.50 C ATOM 301 C THR A 22 10.818 -7.167 0.616 1.00 0.86 C ATOM 302 O THR A 22 11.372 -7.938 1.404 1.00 1.19 O ATOM 303 CB THR A 22 10.855 -5.209 2.212 1.00 0.91 C ATOM 304 OG1 THR A 22 11.816 -5.882 3.031 1.00 1.80 O ATOM 305 CG2 THR A 22 9.457 -5.491 2.738 1.00 0.56 C ATOM 0 H THR A 22 9.061 -5.089 0.182 1.00 0.36 H new ATOM 0 HA THR A 22 11.995 -5.394 0.386 1.00 0.50 H new ATOM 0 HB THR A 22 11.035 -4.135 2.253 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.072 -6.727 2.607 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.388 -5.170 3.777 1.00 0.56 H new ATOM 0 HG22 THR A 22 8.727 -4.945 2.141 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.253 -6.560 2.674 1.00 0.56 H new