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 132:sc= -1.06 (180deg=-1.71) USER MOD Single : A 14 THR OG1 : rot 168:sc= -0.903 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= 2.02 (180deg=1.17) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0265 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.736 -3.226 -0.144 1.00 0.63 N ATOM 88 CA VAL A 8 -7.087 -4.560 -0.595 1.00 0.60 C ATOM 89 C VAL A 8 -6.108 -5.575 -0.006 1.00 0.39 C ATOM 90 O VAL A 8 -4.986 -5.215 0.358 1.00 0.36 O ATOM 91 CB VAL A 8 -7.059 -4.638 -2.139 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.586 -5.977 -2.632 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.855 -3.494 -2.751 1.00 1.26 C ATOM 0 HA VAL A 8 -8.097 -4.789 -0.256 1.00 0.60 H new ATOM 0 HB VAL A 8 -6.021 -4.546 -2.458 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.554 -6.002 -3.721 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.968 -6.781 -2.232 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.615 -6.109 -2.296 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.822 -3.568 -3.838 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.890 -3.550 -2.415 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.424 -2.543 -2.439 1.00 1.26 H new ATOM 103 N ALA A 9 -6.548 -6.821 0.127 1.00 0.42 N ATOM 104 CA ALA A 9 -5.701 -7.884 0.647 1.00 0.42 C ATOM 105 C ALA A 9 -4.366 -7.934 -0.091 1.00 0.38 C ATOM 106 O ALA A 9 -4.321 -7.989 -1.323 1.00 0.84 O ATOM 107 CB ALA A 9 -6.416 -9.221 0.546 1.00 0.66 C ATOM 0 H ALA A 9 -7.492 -7.119 -0.120 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.495 -7.673 1.696 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.772 -10.008 0.938 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.339 -9.185 1.125 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.651 -9.430 -0.498 1.00 0.66 H new ATOM 113 N GLY A 10 -3.282 -7.913 0.672 1.00 0.32 N ATOM 114 CA GLY A 10 -1.955 -7.894 0.090 1.00 0.28 C ATOM 115 C GLY A 10 -1.397 -6.493 -0.059 1.00 0.22 C ATOM 116 O GLY A 10 -0.329 -6.302 -0.650 1.00 0.32 O ATOM 0 H GLY A 10 -3.299 -7.909 1.692 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.282 -8.483 0.713 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.986 -8.373 -0.888 1.00 0.28 H new ATOM 120 N TYR A 11 -2.099 -5.507 0.481 1.00 0.14 N ATOM 121 CA TYR A 11 -1.672 -4.122 0.346 1.00 0.14 C ATOM 122 C TYR A 11 -1.701 -3.374 1.666 1.00 0.21 C ATOM 123 O TYR A 11 -2.685 -3.423 2.406 1.00 0.35 O ATOM 124 CB TYR A 11 -2.551 -3.378 -0.650 1.00 0.20 C ATOM 125 CG TYR A 11 -2.470 -3.931 -2.052 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.514 -3.465 -2.948 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.361 -4.905 -2.486 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.446 -3.957 -4.231 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.301 -5.401 -3.772 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.299 -4.970 -4.622 1.00 0.38 C ATOM 131 OH TYR A 11 -2.279 -5.408 -5.927 1.00 0.49 O ATOM 0 H TYR A 11 -2.960 -5.638 1.012 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.643 -4.157 -0.011 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.586 -3.419 -0.311 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.261 -2.327 -0.665 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.814 -2.705 -2.632 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.112 -5.279 -1.806 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.728 -3.553 -4.929 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.031 -6.120 -4.112 1.00 0.47 H new ATOM 0 HH TYR A 11 -2.937 -6.125 -6.041 1.00 0.49 H new ATOM 141 N MET A 12 -0.609 -2.681 1.939 1.00 0.28 N ATOM 142 CA MET A 12 -0.556 -1.706 3.011 1.00 0.40 C ATOM 143 C MET A 12 -0.618 -0.326 2.375 1.00 0.34 C ATOM 144 O MET A 12 -0.860 -0.216 1.172 1.00 0.41 O ATOM 145 CB MET A 12 0.725 -1.853 3.839 1.00 0.57 C ATOM 146 CG MET A 12 2.006 -1.604 3.056 1.00 1.09 C ATOM 147 SD MET A 12 3.478 -1.625 4.096 1.00 2.12 S ATOM 148 CE MET A 12 3.374 -3.265 4.805 1.00 2.36 C ATOM 0 H MET A 12 0.265 -2.779 1.423 1.00 0.28 H new ATOM 0 HA MET A 12 -1.393 -1.860 3.692 1.00 0.40 H new ATOM 0 HB2 MET A 12 0.684 -1.158 4.677 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.759 -2.858 4.260 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.105 -2.363 2.280 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.937 -0.640 2.552 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.341 -3.761 4.717 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.099 -3.190 5.857 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.619 -3.844 4.273 1.00 2.36 H new ATOM 158 N ARG A 13 -0.390 0.724 3.142 1.00 0.39 N ATOM 159 CA ARG A 13 -0.485 2.067 2.589 1.00 0.33 C ATOM 160 C ARG A 13 0.559 3.003 3.164 1.00 0.26 C ATOM 161 O ARG A 13 0.997 2.842 4.302 1.00 0.34 O ATOM 162 CB ARG A 13 -1.877 2.643 2.826 1.00 0.41 C ATOM 163 CG ARG A 13 -2.926 2.068 1.897 1.00 0.56 C ATOM 164 CD ARG A 13 -4.124 1.528 2.657 1.00 0.78 C ATOM 165 NE ARG A 13 -4.850 2.578 3.369 1.00 1.46 N ATOM 166 CZ ARG A 13 -6.120 2.901 3.123 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.787 2.287 2.146 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.722 3.838 3.842 1.00 3.00 N ATOM 0 H ARG A 13 -0.142 0.679 4.130 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.299 1.982 1.518 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.171 2.453 3.858 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.842 3.725 2.699 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.256 2.839 1.201 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.484 1.269 1.302 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.799 1.031 1.960 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.789 0.774 3.369 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.356 3.094 4.097 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.326 1.570 1.586 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.759 2.534 1.958 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -6.214 4.315 4.587 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.694 4.082 3.651 1.00 3.00 H new ATOM 182 N THR A 14 0.945 3.980 2.360 1.00 0.20 N ATOM 183 CA THR A 14 1.830 5.042 2.803 1.00 0.24 C ATOM 184 C THR A 14 1.020 6.114 3.534 1.00 0.20 C ATOM 185 O THR A 14 -0.210 6.069 3.523 1.00 0.20 O ATOM 186 CB THR A 14 2.553 5.674 1.601 1.00 0.34 C ATOM 187 OG1 THR A 14 1.595 6.079 0.613 1.00 0.39 O ATOM 188 CG2 THR A 14 3.534 4.693 0.986 1.00 0.50 C ATOM 0 H THR A 14 0.654 4.058 1.385 1.00 0.20 H new ATOM 0 HA THR A 14 2.573 4.620 3.479 1.00 0.24 H new ATOM 0 HB THR A 14 3.105 6.545 1.953 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.033 6.648 -0.054 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.034 5.161 0.138 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.276 4.405 1.731 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.998 3.807 0.647 1.00 0.50 H new ATOM 196 N PRO A 15 1.688 7.096 4.167 1.00 0.30 N ATOM 197 CA PRO A 15 1.013 8.211 4.848 1.00 0.35 C ATOM 198 C PRO A 15 0.065 8.973 3.923 1.00 0.32 C ATOM 199 O PRO A 15 -0.913 9.567 4.373 1.00 0.44 O ATOM 200 CB PRO A 15 2.166 9.118 5.294 1.00 0.50 C ATOM 201 CG PRO A 15 3.347 8.668 4.506 1.00 0.79 C ATOM 202 CD PRO A 15 3.146 7.196 4.289 1.00 0.44 C ATOM 0 HA PRO A 15 0.389 7.860 5.670 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.940 10.166 5.100 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.349 9.025 6.365 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.411 9.200 3.557 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.275 8.862 5.044 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.655 6.844 3.392 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.526 6.606 5.123 1.00 0.44 H new ATOM 210 N ASP A 16 0.344 8.933 2.626 1.00 0.30 N ATOM 211 CA ASP A 16 -0.482 9.621 1.641 1.00 0.39 C ATOM 212 C ASP A 16 -1.733 8.814 1.332 1.00 0.38 C ATOM 213 O ASP A 16 -2.756 9.361 0.918 1.00 0.58 O ATOM 214 CB ASP A 16 0.306 9.846 0.352 1.00 0.55 C ATOM 215 CG ASP A 16 1.564 10.664 0.555 1.00 1.26 C ATOM 216 OD1 ASP A 16 1.471 11.908 0.586 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.654 10.061 0.647 1.00 1.95 O ATOM 0 H ASP A 16 1.138 8.430 2.231 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.774 10.584 2.059 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.574 8.880 -0.075 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.333 10.349 -0.374 1.00 0.55 H new ATOM 222 N GLY A 17 -1.651 7.511 1.550 1.00 0.28 N ATOM 223 CA GLY A 17 -2.778 6.647 1.260 1.00 0.35 C ATOM 224 C GLY A 17 -2.600 5.852 -0.020 1.00 0.27 C ATOM 225 O GLY A 17 -3.579 5.418 -0.632 1.00 0.38 O ATOM 0 H GLY A 17 -0.828 7.036 1.921 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.924 5.958 2.092 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.682 7.251 1.184 1.00 0.35 H new ATOM 229 N ARG A 18 -1.355 5.657 -0.435 1.00 0.20 N ATOM 230 CA ARG A 18 -1.077 4.828 -1.601 1.00 0.23 C ATOM 231 C ARG A 18 -1.107 3.359 -1.229 1.00 0.24 C ATOM 232 O ARG A 18 -0.469 2.949 -0.258 1.00 0.33 O ATOM 233 CB ARG A 18 0.282 5.165 -2.221 1.00 0.37 C ATOM 234 CG ARG A 18 0.224 6.266 -3.271 1.00 0.93 C ATOM 235 CD ARG A 18 -0.110 7.616 -2.662 1.00 1.57 C ATOM 236 NE ARG A 18 -0.297 8.650 -3.674 1.00 2.09 N ATOM 237 CZ ARG A 18 0.312 9.833 -3.645 1.00 3.01 C ATOM 238 NH1 ARG A 18 1.218 10.095 -2.713 1.00 3.52 N ATOM 239 NH2 ARG A 18 0.025 10.745 -4.560 1.00 3.79 N ATOM 0 H ARG A 18 -0.530 6.056 0.012 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.854 5.035 -2.337 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.967 5.467 -1.429 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.697 4.265 -2.675 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.183 6.328 -3.785 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.524 6.012 -4.022 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -1.017 7.528 -2.064 1.00 1.57 H new ATOM 0 HD3 ARG A 18 0.690 7.914 -1.985 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.931 8.455 -4.449 1.00 2.09 H new ATOM 0 HH11 ARG A 18 1.450 9.389 -2.015 1.00 3.52 H new ATOM 0 HH12 ARG A 18 1.683 11.003 -2.694 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -0.662 10.541 -5.286 1.00 3.79 H new ATOM 0 HH22 ARG A 18 0.491 11.652 -4.539 1.00 3.79 H new ATOM 253 N CYS A 19 -1.851 2.579 -2.001 1.00 0.31 N ATOM 254 CA CYS A 19 -1.924 1.143 -1.793 1.00 0.36 C ATOM 255 C CYS A 19 -0.694 0.468 -2.358 1.00 0.36 C ATOM 256 O CYS A 19 -0.630 0.111 -3.536 1.00 0.58 O ATOM 257 CB CYS A 19 -3.192 0.571 -2.419 1.00 0.50 C ATOM 258 SG CYS A 19 -4.723 1.062 -1.566 1.00 0.70 S ATOM 0 H CYS A 19 -2.414 2.920 -2.780 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.961 0.950 -0.721 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.248 0.892 -3.459 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.124 -0.517 -2.424 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.745 0.531 -2.169 1.00 0.70 H new ATOM 263 N LYS A 20 0.284 0.344 -1.490 1.00 0.32 N ATOM 264 CA LYS A 20 1.546 -0.269 -1.810 1.00 0.37 C ATOM 265 C LYS A 20 1.558 -1.670 -1.205 1.00 0.28 C ATOM 266 O LYS A 20 1.121 -1.847 -0.070 1.00 0.33 O ATOM 267 CB LYS A 20 2.673 0.624 -1.253 1.00 0.57 C ATOM 268 CG LYS A 20 4.083 0.221 -1.660 1.00 0.95 C ATOM 269 CD LYS A 20 4.589 -0.944 -0.834 1.00 1.22 C ATOM 270 CE LYS A 20 4.687 -0.584 0.640 1.00 1.60 C ATOM 271 NZ LYS A 20 5.230 -1.718 1.436 1.00 2.50 N ATOM 0 H LYS A 20 0.220 0.673 -0.527 1.00 0.32 H new ATOM 0 HA LYS A 20 1.698 -0.365 -2.885 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.497 1.649 -1.580 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.612 0.621 -0.165 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.095 -0.048 -2.716 1.00 0.95 H new ATOM 0 HG3 LYS A 20 4.754 1.071 -1.541 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.920 -1.796 -0.957 1.00 1.22 H new ATOM 0 HD3 LYS A 20 5.568 -1.252 -1.200 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.328 0.289 0.762 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.701 -0.311 1.017 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.894 -1.646 2.418 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.907 -2.617 1.025 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.269 -1.685 1.423 1.00 2.50 H new ATOM 285 N PRO A 21 2.013 -2.679 -1.969 1.00 0.28 N ATOM 286 CA PRO A 21 2.018 -4.082 -1.529 1.00 0.33 C ATOM 287 C PRO A 21 2.484 -4.274 -0.083 1.00 0.37 C ATOM 288 O PRO A 21 3.248 -3.471 0.459 1.00 0.50 O ATOM 289 CB PRO A 21 3.003 -4.733 -2.495 1.00 0.54 C ATOM 290 CG PRO A 21 2.863 -3.948 -3.752 1.00 0.60 C ATOM 291 CD PRO A 21 2.542 -2.535 -3.341 1.00 0.37 C ATOM 0 HA PRO A 21 1.015 -4.508 -1.542 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.022 -4.691 -2.112 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.766 -5.785 -2.655 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.783 -3.983 -4.335 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.072 -4.359 -4.380 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.428 -1.901 -3.364 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.808 -2.081 -4.007 1.00 0.37 H new ATOM 299 N THR A 22 2.000 -5.335 0.546 1.00 0.39 N ATOM 300 CA THR A 22 2.432 -5.692 1.887 1.00 0.50 C ATOM 301 C THR A 22 3.941 -5.900 1.920 1.00 0.71 C ATOM 302 O THR A 22 4.605 -5.644 2.927 1.00 0.94 O ATOM 303 CB THR A 22 1.728 -6.971 2.357 1.00 0.59 C ATOM 304 OG1 THR A 22 1.605 -7.880 1.254 1.00 1.00 O ATOM 305 CG2 THR A 22 0.353 -6.657 2.931 1.00 0.67 C ATOM 0 H THR A 22 1.305 -5.965 0.146 1.00 0.39 H new ATOM 0 HA THR A 22 2.168 -4.874 2.558 1.00 0.50 H new ATOM 0 HB THR A 22 2.326 -7.430 3.145 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.157 -8.699 1.553 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.125 -7.581 3.257 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.459 -5.984 3.782 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.261 -6.181 2.166 1.00 0.67 H new