USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 136:sc= 0.521 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.321 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.423 -5.464 -0.143 1.00 0.55 N ATOM 88 CA VAL A 8 1.679 -6.579 0.760 1.00 0.45 C ATOM 89 C VAL A 8 2.430 -6.088 2.000 1.00 0.31 C ATOM 90 O VAL A 8 2.903 -4.949 2.031 1.00 0.30 O ATOM 91 CB VAL A 8 2.508 -7.680 0.042 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.511 -8.987 0.829 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.974 -7.909 -1.364 1.00 0.76 C ATOM 0 HA VAL A 8 0.723 -7.004 1.066 1.00 0.45 H new ATOM 0 HB VAL A 8 3.539 -7.331 -0.021 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.101 -9.732 0.295 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.946 -8.818 1.814 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.488 -9.346 0.941 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.564 -8.683 -1.856 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.932 -8.226 -1.311 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.043 -6.983 -1.935 1.00 0.76 H new ATOM 103 N ALA A 9 2.523 -6.932 3.023 1.00 0.32 N ATOM 104 CA ALA A 9 3.290 -6.609 4.219 1.00 0.34 C ATOM 105 C ALA A 9 4.752 -6.333 3.865 1.00 0.30 C ATOM 106 O ALA A 9 5.438 -5.586 4.556 1.00 0.36 O ATOM 107 CB ALA A 9 3.201 -7.741 5.229 1.00 0.48 C ATOM 0 H ALA A 9 2.075 -7.848 3.046 1.00 0.32 H new ATOM 0 HA ALA A 9 2.865 -5.709 4.663 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.779 -7.483 6.116 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.159 -7.898 5.508 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.600 -8.654 4.788 1.00 0.48 H new ATOM 113 N GLY A 10 5.214 -6.941 2.774 1.00 0.27 N ATOM 114 CA GLY A 10 6.562 -6.689 2.284 1.00 0.28 C ATOM 115 C GLY A 10 6.620 -5.489 1.360 1.00 0.19 C ATOM 116 O GLY A 10 7.553 -5.345 0.560 1.00 0.24 O ATOM 0 H GLY A 10 4.677 -7.606 2.218 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.230 -6.527 3.130 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.925 -7.570 1.756 1.00 0.28 H new ATOM 120 N TYR A 11 5.611 -4.638 1.463 1.00 0.12 N ATOM 121 CA TYR A 11 5.549 -3.398 0.712 1.00 0.14 C ATOM 122 C TYR A 11 5.143 -2.255 1.630 1.00 0.20 C ATOM 123 O TYR A 11 3.959 -1.971 1.812 1.00 0.33 O ATOM 124 CB TYR A 11 4.566 -3.516 -0.457 1.00 0.21 C ATOM 125 CG TYR A 11 5.177 -4.100 -1.705 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.767 -3.271 -2.642 1.00 0.27 C ATOM 127 CD2 TYR A 11 5.175 -5.468 -1.940 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.342 -3.780 -3.783 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.748 -5.990 -3.085 1.00 0.48 C ATOM 130 CZ TYR A 11 6.333 -5.141 -4.002 1.00 0.43 C ATOM 131 OH TYR A 11 6.915 -5.653 -5.135 1.00 0.53 O ATOM 0 H TYR A 11 4.809 -4.791 2.074 1.00 0.12 H new ATOM 0 HA TYR A 11 6.538 -3.192 0.303 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.724 -4.136 -0.151 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.167 -2.528 -0.686 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.776 -2.204 -2.474 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.721 -6.132 -1.220 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.798 -3.117 -4.503 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.738 -7.056 -3.261 1.00 0.48 H new ATOM 0 HH TYR A 11 6.824 -6.629 -5.137 1.00 0.53 H new ATOM 141 N MET A 12 6.139 -1.612 2.220 1.00 0.22 N ATOM 142 CA MET A 12 5.895 -0.540 3.176 1.00 0.32 C ATOM 143 C MET A 12 5.609 0.772 2.460 1.00 0.29 C ATOM 144 O MET A 12 6.523 1.423 1.961 1.00 0.31 O ATOM 145 CB MET A 12 7.098 -0.364 4.108 1.00 0.44 C ATOM 146 CG MET A 12 7.448 -1.613 4.902 1.00 0.53 C ATOM 147 SD MET A 12 6.123 -2.138 6.007 1.00 1.55 S ATOM 148 CE MET A 12 6.893 -3.546 6.807 1.00 2.14 C ATOM 0 H MET A 12 7.125 -1.813 2.054 1.00 0.22 H new ATOM 0 HA MET A 12 5.022 -0.815 3.768 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.964 -0.067 3.516 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.892 0.451 4.802 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.680 -2.423 4.211 1.00 0.53 H new ATOM 0 HG3 MET A 12 8.349 -1.425 5.487 1.00 0.53 H new ATOM 0 HE1 MET A 12 6.197 -3.983 7.523 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.157 -4.291 6.057 1.00 2.14 H new ATOM 0 HE3 MET A 12 7.793 -3.221 7.328 1.00 2.14 H new ATOM 158 N ARG A 13 4.341 1.146 2.386 1.00 0.32 N ATOM 159 CA ARG A 13 3.959 2.402 1.760 1.00 0.29 C ATOM 160 C ARG A 13 4.482 3.570 2.573 1.00 0.23 C ATOM 161 O ARG A 13 4.103 3.758 3.728 1.00 0.38 O ATOM 162 CB ARG A 13 2.443 2.509 1.646 1.00 0.38 C ATOM 163 CG ARG A 13 1.958 3.833 1.079 1.00 1.17 C ATOM 164 CD ARG A 13 0.847 4.417 1.938 1.00 0.93 C ATOM 165 NE ARG A 13 1.277 4.567 3.327 1.00 1.09 N ATOM 166 CZ ARG A 13 0.512 4.306 4.385 1.00 1.44 C ATOM 167 NH1 ARG A 13 -0.732 3.875 4.219 1.00 1.58 N ATOM 168 NH2 ARG A 13 0.998 4.447 5.609 1.00 1.90 N ATOM 0 H ARG A 13 3.561 0.599 2.751 1.00 0.32 H new ATOM 0 HA ARG A 13 4.393 2.428 0.760 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.078 1.699 1.014 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.004 2.365 2.633 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.789 4.536 1.025 1.00 1.17 H new ATOM 0 HG3 ARG A 13 1.597 3.687 0.061 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.548 5.387 1.540 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.029 3.770 1.893 1.00 0.93 H new ATOM 0 HE ARG A 13 2.228 4.894 3.497 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.105 3.743 3.279 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.315 3.676 5.032 1.00 1.58 H new ATOM 0 HH21 ARG A 13 1.961 4.756 5.743 1.00 1.90 H new ATOM 0 HH22 ARG A 13 0.410 4.246 6.418 1.00 1.90 H new ATOM 182 N THR A 14 5.351 4.347 1.973 1.00 0.19 N ATOM 183 CA THR A 14 5.877 5.522 2.624 1.00 0.21 C ATOM 184 C THR A 14 4.908 6.680 2.446 1.00 0.19 C ATOM 185 O THR A 14 3.963 6.578 1.667 1.00 0.17 O ATOM 186 CB THR A 14 7.250 5.901 2.046 1.00 0.34 C ATOM 187 OG1 THR A 14 7.125 6.234 0.657 1.00 0.40 O ATOM 188 CG2 THR A 14 8.233 4.755 2.206 1.00 0.42 C ATOM 0 H THR A 14 5.710 4.186 1.032 1.00 0.19 H new ATOM 0 HA THR A 14 5.999 5.304 3.685 1.00 0.21 H new ATOM 0 HB THR A 14 7.624 6.766 2.594 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.646 7.042 0.466 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.199 5.043 1.791 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.349 4.520 3.264 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.858 3.878 1.678 1.00 0.42 H new ATOM 196 N PRO A 15 5.101 7.780 3.186 1.00 0.31 N ATOM 197 CA PRO A 15 4.347 9.031 2.985 1.00 0.40 C ATOM 198 C PRO A 15 4.478 9.575 1.558 1.00 0.39 C ATOM 199 O PRO A 15 3.752 10.484 1.155 1.00 0.52 O ATOM 200 CB PRO A 15 4.988 9.994 3.983 1.00 0.57 C ATOM 201 CG PRO A 15 5.573 9.117 5.038 1.00 0.67 C ATOM 202 CD PRO A 15 6.019 7.869 4.331 1.00 0.41 C ATOM 0 HA PRO A 15 3.277 8.887 3.134 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.755 10.605 3.506 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.250 10.678 4.402 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.411 9.607 5.533 1.00 0.67 H new ATOM 0 HG3 PRO A 15 4.837 8.888 5.809 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.058 7.939 4.009 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.944 6.993 4.976 1.00 0.41 H new ATOM 210 N ASP A 16 5.410 9.009 0.799 1.00 0.33 N ATOM 211 CA ASP A 16 5.592 9.376 -0.601 1.00 0.41 C ATOM 212 C ASP A 16 4.537 8.681 -1.457 1.00 0.35 C ATOM 213 O ASP A 16 4.354 9.006 -2.631 1.00 0.57 O ATOM 214 CB ASP A 16 6.983 8.963 -1.099 1.00 0.50 C ATOM 215 CG ASP A 16 8.106 9.387 -0.175 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.329 8.700 0.847 1.00 1.95 O ATOM 217 OD2 ASP A 16 8.776 10.398 -0.466 1.00 1.45 O ATOM 0 H ASP A 16 6.054 8.291 1.132 1.00 0.33 H new ATOM 0 HA ASP A 16 5.492 10.458 -0.683 1.00 0.41 H new ATOM 0 HB2 ASP A 16 7.011 7.880 -1.218 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.151 9.397 -2.085 1.00 0.50 H new ATOM 222 N GLY A 17 3.876 7.698 -0.858 1.00 0.21 N ATOM 223 CA GLY A 17 2.816 6.967 -1.524 1.00 0.27 C ATOM 224 C GLY A 17 3.326 5.794 -2.330 1.00 0.27 C ATOM 225 O GLY A 17 2.565 5.150 -3.050 1.00 0.51 O ATOM 0 H GLY A 17 4.061 7.390 0.097 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.106 6.608 -0.779 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.272 7.645 -2.182 1.00 0.27 H new ATOM 229 N ARG A 18 4.612 5.516 -2.209 1.00 0.24 N ATOM 230 CA ARG A 18 5.201 4.359 -2.859 1.00 0.33 C ATOM 231 C ARG A 18 5.369 3.252 -1.834 1.00 0.33 C ATOM 232 O ARG A 18 5.568 3.530 -0.652 1.00 0.51 O ATOM 233 CB ARG A 18 6.558 4.705 -3.477 1.00 0.47 C ATOM 234 CG ARG A 18 7.158 3.574 -4.300 1.00 0.68 C ATOM 235 CD ARG A 18 8.599 3.864 -4.681 1.00 0.91 C ATOM 236 NE ARG A 18 8.720 5.066 -5.505 1.00 1.56 N ATOM 237 CZ ARG A 18 9.884 5.547 -5.952 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.025 4.928 -5.648 1.00 2.70 N ATOM 239 NH2 ARG A 18 9.908 6.651 -6.695 1.00 3.05 N ATOM 0 H ARG A 18 5.269 6.076 -1.666 1.00 0.24 H new ATOM 0 HA ARG A 18 4.541 4.031 -3.662 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.446 5.585 -4.111 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.253 4.972 -2.681 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.111 2.645 -3.732 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.565 3.426 -5.203 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.195 3.984 -3.777 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.009 3.011 -5.222 1.00 0.91 H new ATOM 0 HE ARG A 18 7.866 5.566 -5.753 1.00 1.56 H new ATOM 0 HH11 ARG A 18 11.011 4.086 -5.073 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.912 5.297 -5.990 1.00 2.70 H new ATOM 0 HH21 ARG A 18 9.037 7.131 -6.924 1.00 3.05 H new ATOM 0 HH22 ARG A 18 10.797 7.017 -7.036 1.00 3.05 H new ATOM 253 N CYS A 19 5.298 2.007 -2.269 1.00 0.25 N ATOM 254 CA CYS A 19 5.440 0.896 -1.355 1.00 0.29 C ATOM 255 C CYS A 19 6.851 0.338 -1.443 1.00 0.25 C ATOM 256 O CYS A 19 7.330 0.011 -2.526 1.00 0.26 O ATOM 257 CB CYS A 19 4.396 -0.185 -1.653 1.00 0.39 C ATOM 258 SG CYS A 19 2.678 0.348 -1.353 1.00 0.60 S ATOM 0 H CYS A 19 5.144 1.744 -3.242 1.00 0.25 H new ATOM 0 HA CYS A 19 5.269 1.246 -0.337 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.494 -0.495 -2.694 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.607 -1.060 -1.039 1.00 0.39 H new ATOM 0 HG CYS A 19 1.866 -0.628 -1.633 1.00 0.60 H new ATOM 263 N LYS A 20 7.504 0.236 -0.295 1.00 0.24 N ATOM 264 CA LYS A 20 8.882 -0.213 -0.232 1.00 0.24 C ATOM 265 C LYS A 20 8.936 -1.716 -0.423 1.00 0.19 C ATOM 266 O LYS A 20 8.512 -2.484 0.439 1.00 0.16 O ATOM 267 CB LYS A 20 9.505 0.191 1.109 1.00 0.29 C ATOM 268 CG LYS A 20 10.864 -0.444 1.395 1.00 0.35 C ATOM 269 CD LYS A 20 11.891 -0.111 0.325 1.00 0.47 C ATOM 270 CE LYS A 20 13.254 -0.691 0.671 1.00 0.60 C ATOM 271 NZ LYS A 20 14.228 -0.542 -0.441 1.00 1.38 N ATOM 0 H LYS A 20 7.095 0.461 0.612 1.00 0.24 H new ATOM 0 HA LYS A 20 9.456 0.260 -1.029 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.613 1.275 1.133 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.817 -0.078 1.910 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.227 -0.100 2.364 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.750 -1.526 1.463 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.559 -0.504 -0.636 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.970 0.971 0.217 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.642 -0.195 1.560 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.145 -1.747 0.917 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 15.142 -0.951 -0.159 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.872 -1.037 -1.283 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.353 0.467 -0.660 1.00 1.38 H new ATOM 285 N PRO A 21 9.455 -2.142 -1.579 1.00 0.22 N ATOM 286 CA PRO A 21 9.428 -3.535 -1.993 1.00 0.26 C ATOM 287 C PRO A 21 10.555 -4.361 -1.373 1.00 0.33 C ATOM 288 O PRO A 21 11.711 -4.280 -1.789 1.00 0.59 O ATOM 289 CB PRO A 21 9.580 -3.423 -3.511 1.00 0.37 C ATOM 290 CG PRO A 21 10.452 -2.234 -3.704 1.00 0.41 C ATOM 291 CD PRO A 21 10.117 -1.285 -2.585 1.00 0.30 C ATOM 0 HA PRO A 21 8.524 -4.054 -1.674 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.032 -4.321 -3.933 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.614 -3.292 -3.999 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.505 -2.514 -3.675 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.271 -1.772 -4.674 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.012 -0.812 -2.180 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.459 -0.485 -2.923 1.00 0.30 H new ATOM 299 N THR A 22 10.213 -5.128 -0.349 1.00 0.36 N ATOM 300 CA THR A 22 11.174 -6.017 0.285 1.00 0.50 C ATOM 301 C THR A 22 10.713 -7.469 0.172 1.00 0.86 C ATOM 302 O THR A 22 11.523 -8.392 0.291 1.00 1.19 O ATOM 303 CB THR A 22 11.411 -5.641 1.769 1.00 0.91 C ATOM 304 OG1 THR A 22 12.374 -6.523 2.366 1.00 1.80 O ATOM 305 CG2 THR A 22 10.117 -5.691 2.569 1.00 0.56 C ATOM 0 H THR A 22 9.279 -5.153 0.060 1.00 0.36 H new ATOM 0 HA THR A 22 12.122 -5.904 -0.240 1.00 0.50 H new ATOM 0 HB THR A 22 11.792 -4.620 1.788 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.513 -6.270 3.303 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.319 -5.422 3.606 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.400 -4.988 2.145 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.704 -6.699 2.530 1.00 0.56 H new