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 -158:sc= -0.314 (180deg=-1.02) USER MOD Single : A 14 THR OG1 : rot 137:sc= 0.971 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0.0833 (180deg=0.075) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00282 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.834 -3.398 -0.686 1.00 0.63 N ATOM 88 CA VAL A 8 -7.066 -4.827 -0.882 1.00 0.60 C ATOM 89 C VAL A 8 -6.076 -5.621 -0.025 1.00 0.39 C ATOM 90 O VAL A 8 -5.028 -5.096 0.357 1.00 0.36 O ATOM 91 CB VAL A 8 -6.902 -5.228 -2.368 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.352 -6.663 -2.609 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.671 -4.276 -3.268 1.00 1.26 C ATOM 0 HA VAL A 8 -8.090 -5.052 -0.583 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.842 -5.162 -2.613 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.224 -6.913 -3.662 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.752 -7.340 -2.000 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.403 -6.765 -2.337 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.543 -4.575 -4.308 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.730 -4.306 -3.010 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.293 -3.263 -3.133 1.00 1.26 H new ATOM 103 N ALA A 9 -6.413 -6.866 0.289 1.00 0.42 N ATOM 104 CA ALA A 9 -5.539 -7.715 1.086 1.00 0.42 C ATOM 105 C ALA A 9 -4.172 -7.863 0.438 1.00 0.38 C ATOM 106 O ALA A 9 -4.068 -8.100 -0.768 1.00 0.84 O ATOM 107 CB ALA A 9 -6.171 -9.077 1.296 1.00 0.66 C ATOM 0 H ALA A 9 -7.286 -7.309 0.003 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.402 -7.236 2.056 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.505 -9.699 1.894 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.122 -8.961 1.816 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.341 -9.552 0.330 1.00 0.66 H new ATOM 113 N GLY A 10 -3.128 -7.712 1.238 1.00 0.32 N ATOM 114 CA GLY A 10 -1.783 -7.781 0.718 1.00 0.28 C ATOM 115 C GLY A 10 -1.248 -6.405 0.395 1.00 0.22 C ATOM 116 O GLY A 10 -0.124 -6.263 -0.088 1.00 0.32 O ATOM 0 H GLY A 10 -3.191 -7.542 2.242 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.133 -8.264 1.448 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.769 -8.399 -0.180 1.00 0.28 H new ATOM 120 N TYR A 11 -2.061 -5.385 0.660 1.00 0.14 N ATOM 121 CA TYR A 11 -1.674 -4.013 0.389 1.00 0.14 C ATOM 122 C TYR A 11 -1.740 -3.155 1.635 1.00 0.21 C ATOM 123 O TYR A 11 -2.784 -3.038 2.280 1.00 0.35 O ATOM 124 CB TYR A 11 -2.556 -3.407 -0.694 1.00 0.20 C ATOM 125 CG TYR A 11 -2.377 -4.072 -2.032 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.130 -5.180 -2.371 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.476 -3.578 -2.960 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.997 -5.785 -3.599 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.330 -4.172 -4.194 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.002 -5.320 -4.482 1.00 0.38 C ATOM 131 OH TYR A 11 -1.951 -5.876 -5.754 1.00 0.49 O ATOM 0 H TYR A 11 -2.992 -5.489 1.063 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.641 -4.035 0.043 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.600 -3.485 -0.391 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.330 -2.345 -0.788 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.837 -5.579 -1.658 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -0.878 -2.713 -2.712 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.644 -6.602 -3.882 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.682 -3.726 -4.934 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.220 -5.466 -6.261 1.00 0.49 H new ATOM 141 N MET A 12 -0.616 -2.550 1.960 1.00 0.28 N ATOM 142 CA MET A 12 -0.551 -1.600 3.048 1.00 0.40 C ATOM 143 C MET A 12 -0.373 -0.215 2.457 1.00 0.34 C ATOM 144 O MET A 12 -0.039 -0.074 1.283 1.00 0.41 O ATOM 145 CB MET A 12 0.585 -1.932 4.023 1.00 0.57 C ATOM 146 CG MET A 12 1.979 -1.795 3.437 1.00 1.09 C ATOM 147 SD MET A 12 3.264 -2.126 4.664 1.00 2.12 S ATOM 148 CE MET A 12 2.899 -0.871 5.889 1.00 2.36 C ATOM 0 H MET A 12 0.271 -2.702 1.481 1.00 0.28 H new ATOM 0 HA MET A 12 -1.475 -1.645 3.624 1.00 0.40 H new ATOM 0 HB2 MET A 12 0.504 -1.278 4.891 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.454 -2.954 4.380 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.090 -2.485 2.600 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.108 -0.788 3.039 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.788 -0.679 6.489 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.593 0.048 5.389 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.093 -1.217 6.536 1.00 2.36 H new ATOM 158 N ARG A 13 -0.594 0.803 3.255 1.00 0.39 N ATOM 159 CA ARG A 13 -0.633 2.148 2.730 1.00 0.33 C ATOM 160 C ARG A 13 0.529 2.976 3.224 1.00 0.26 C ATOM 161 O ARG A 13 1.036 2.765 4.324 1.00 0.34 O ATOM 162 CB ARG A 13 -1.948 2.829 3.098 1.00 0.41 C ATOM 163 CG ARG A 13 -3.163 2.130 2.520 1.00 0.56 C ATOM 164 CD ARG A 13 -3.646 0.988 3.404 1.00 0.78 C ATOM 165 NE ARG A 13 -4.065 1.443 4.728 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.792 0.791 5.863 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.131 -0.364 5.837 1.00 2.82 N ATOM 168 NH2 ARG A 13 -4.205 1.273 7.024 1.00 3.00 N ATOM 0 H ARG A 13 -0.748 0.728 4.260 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.557 2.074 1.645 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.040 2.866 4.184 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.927 3.860 2.745 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.969 2.853 2.391 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.921 1.743 1.530 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.480 0.483 2.916 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.848 0.254 3.512 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.598 2.310 4.790 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -2.828 -0.758 4.946 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -2.927 -0.855 6.708 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -4.734 2.145 7.055 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -3.995 0.773 7.888 1.00 3.00 H new ATOM 182 N THR A 14 0.960 3.899 2.390 1.00 0.20 N ATOM 183 CA THR A 14 1.934 4.892 2.806 1.00 0.24 C ATOM 184 C THR A 14 1.218 5.985 3.599 1.00 0.20 C ATOM 185 O THR A 14 -0.008 5.960 3.691 1.00 0.20 O ATOM 186 CB THR A 14 2.648 5.511 1.590 1.00 0.34 C ATOM 187 OG1 THR A 14 1.690 6.128 0.720 1.00 0.39 O ATOM 188 CG2 THR A 14 3.430 4.456 0.822 1.00 0.50 C ATOM 0 H THR A 14 0.653 3.984 1.421 1.00 0.20 H new ATOM 0 HA THR A 14 2.688 4.409 3.428 1.00 0.24 H new ATOM 0 HB THR A 14 3.347 6.264 1.954 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.033 6.995 0.418 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.925 4.919 -0.032 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.178 4.010 1.477 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.748 3.682 0.470 1.00 0.50 H new ATOM 196 N PRO A 15 1.945 6.953 4.191 1.00 0.30 N ATOM 197 CA PRO A 15 1.317 8.087 4.891 1.00 0.35 C ATOM 198 C PRO A 15 0.346 8.858 3.997 1.00 0.32 C ATOM 199 O PRO A 15 -0.538 9.561 4.484 1.00 0.44 O ATOM 200 CB PRO A 15 2.498 8.973 5.285 1.00 0.50 C ATOM 201 CG PRO A 15 3.670 8.055 5.319 1.00 0.79 C ATOM 202 CD PRO A 15 3.418 7.016 4.262 1.00 0.44 C ATOM 0 HA PRO A 15 0.720 7.754 5.740 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.647 9.777 4.564 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.334 9.441 6.256 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.595 8.597 5.120 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.775 7.594 6.301 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.855 7.302 3.305 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.849 6.053 4.534 1.00 0.44 H new ATOM 210 N ASP A 16 0.522 8.715 2.690 1.00 0.30 N ATOM 211 CA ASP A 16 -0.340 9.374 1.711 1.00 0.39 C ATOM 212 C ASP A 16 -1.628 8.581 1.517 1.00 0.38 C ATOM 213 O ASP A 16 -2.645 9.115 1.072 1.00 0.58 O ATOM 214 CB ASP A 16 0.371 9.486 0.356 1.00 0.55 C ATOM 215 CG ASP A 16 1.870 9.655 0.478 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.565 8.629 0.633 1.00 1.95 O ATOM 217 OD2 ASP A 16 2.355 10.804 0.421 1.00 1.82 O ATOM 0 H ASP A 16 1.260 8.144 2.278 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.571 10.370 2.089 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.160 8.593 -0.232 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.040 10.333 -0.193 1.00 0.55 H new ATOM 222 N GLY A 17 -1.566 7.299 1.850 1.00 0.28 N ATOM 223 CA GLY A 17 -2.689 6.407 1.635 1.00 0.35 C ATOM 224 C GLY A 17 -2.579 5.662 0.321 1.00 0.27 C ATOM 225 O GLY A 17 -3.584 5.257 -0.262 1.00 0.38 O ATOM 0 H GLY A 17 -0.748 6.857 2.270 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.745 5.690 2.454 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.616 6.981 1.650 1.00 0.35 H new ATOM 229 N ARG A 18 -1.347 5.470 -0.142 1.00 0.20 N ATOM 230 CA ARG A 18 -1.112 4.747 -1.381 1.00 0.23 C ATOM 231 C ARG A 18 -1.212 3.250 -1.139 1.00 0.24 C ATOM 232 O ARG A 18 -0.563 2.720 -0.230 1.00 0.33 O ATOM 233 CB ARG A 18 0.271 5.077 -1.953 1.00 0.37 C ATOM 234 CG ARG A 18 0.420 6.511 -2.444 1.00 0.93 C ATOM 235 CD ARG A 18 1.709 6.689 -3.237 1.00 1.57 C ATOM 236 NE ARG A 18 1.681 5.920 -4.488 1.00 2.09 N ATOM 237 CZ ARG A 18 2.740 5.715 -5.276 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.926 6.220 -4.956 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.608 5.005 -6.393 1.00 3.79 N ATOM 0 H ARG A 18 -0.502 5.804 0.322 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.872 5.054 -2.100 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.023 4.888 -1.187 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.481 4.399 -2.780 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.434 6.775 -3.068 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.416 7.192 -1.593 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.857 7.745 -3.461 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.557 6.370 -2.631 1.00 1.57 H new ATOM 0 HE ARG A 18 0.790 5.514 -4.775 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.033 6.769 -4.103 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.730 6.059 -5.563 1.00 3.52 H new ATOM 0 HH21 ARG A 18 1.699 4.618 -6.647 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.416 4.848 -6.996 1.00 3.79 H new ATOM 253 N CYS A 19 -2.040 2.586 -1.943 1.00 0.31 N ATOM 254 CA CYS A 19 -2.174 1.139 -1.886 1.00 0.36 C ATOM 255 C CYS A 19 -1.020 0.479 -2.612 1.00 0.36 C ATOM 256 O CYS A 19 -1.031 0.335 -3.832 1.00 0.58 O ATOM 257 CB CYS A 19 -3.499 0.676 -2.497 1.00 0.50 C ATOM 258 SG CYS A 19 -4.987 1.358 -1.694 1.00 0.70 S ATOM 0 H CYS A 19 -2.630 3.034 -2.644 1.00 0.31 H new ATOM 0 HA CYS A 19 -2.161 0.845 -0.836 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.513 0.951 -3.552 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.544 -0.412 -2.451 1.00 0.50 H new ATOM 0 HG CYS A 19 -6.049 0.904 -2.291 1.00 0.70 H new ATOM 263 N LYS A 20 -0.005 0.118 -1.855 1.00 0.32 N ATOM 264 CA LYS A 20 1.125 -0.605 -2.388 1.00 0.37 C ATOM 265 C LYS A 20 1.157 -1.975 -1.735 1.00 0.28 C ATOM 266 O LYS A 20 0.469 -2.192 -0.736 1.00 0.33 O ATOM 267 CB LYS A 20 2.425 0.140 -2.088 1.00 0.57 C ATOM 268 CG LYS A 20 2.787 0.112 -0.615 1.00 0.95 C ATOM 269 CD LYS A 20 4.139 0.736 -0.344 1.00 1.22 C ATOM 270 CE LYS A 20 4.508 0.579 1.117 1.00 1.60 C ATOM 271 NZ LYS A 20 4.826 -0.839 1.460 1.00 2.50 N ATOM 0 H LYS A 20 0.058 0.318 -0.857 1.00 0.32 H new ATOM 0 HA LYS A 20 1.028 -0.698 -3.470 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.236 -0.304 -2.666 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.330 1.175 -2.415 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.024 0.642 -0.045 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.788 -0.920 -0.263 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.897 0.265 -0.970 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.119 1.793 -0.609 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.368 1.209 1.344 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.684 0.927 1.739 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.123 -0.897 2.455 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 3.982 -1.429 1.315 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.595 -1.180 0.849 1.00 2.50 H new ATOM 285 N PRO A 21 1.929 -2.922 -2.281 1.00 0.28 N ATOM 286 CA PRO A 21 2.120 -4.225 -1.646 1.00 0.33 C ATOM 287 C PRO A 21 2.567 -4.087 -0.191 1.00 0.37 C ATOM 288 O PRO A 21 3.025 -3.019 0.238 1.00 0.50 O ATOM 289 CB PRO A 21 3.223 -4.868 -2.493 1.00 0.54 C ATOM 290 CG PRO A 21 3.080 -4.232 -3.830 1.00 0.60 C ATOM 291 CD PRO A 21 2.653 -2.817 -3.562 1.00 0.37 C ATOM 0 HA PRO A 21 1.201 -4.810 -1.609 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.209 -4.683 -2.068 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.099 -5.949 -2.552 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.021 -4.260 -4.380 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.341 -4.756 -4.436 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.508 -2.145 -3.488 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.013 -2.432 -4.356 1.00 0.37 H new ATOM 299 N THR A 22 2.400 -5.154 0.574 1.00 0.39 N ATOM 300 CA THR A 22 2.912 -5.200 1.933 1.00 0.50 C ATOM 301 C THR A 22 4.410 -4.887 1.943 1.00 0.71 C ATOM 302 O THR A 22 4.911 -4.159 2.801 1.00 0.94 O ATOM 303 CB THR A 22 2.659 -6.583 2.562 1.00 0.59 C ATOM 304 OG1 THR A 22 2.980 -7.611 1.612 1.00 1.00 O ATOM 305 CG2 THR A 22 1.206 -6.724 3.003 1.00 0.67 C ATOM 0 H THR A 22 1.914 -6.000 0.276 1.00 0.39 H new ATOM 0 HA THR A 22 2.387 -4.449 2.524 1.00 0.50 H new ATOM 0 HB THR A 22 3.295 -6.684 3.441 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.820 -8.490 2.015 1.00 1.00 H new ATOM 0 HG21 THR A 22 1.053 -7.709 3.444 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.974 -5.956 3.741 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.551 -6.607 2.140 1.00 0.67 H new