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 -150:sc= 0 (180deg=-0.262) USER MOD Single : A 14 THR OG1 : rot 116:sc= 0.686 USER MOD Single : A 19 CYS SG : rot -81:sc= -1.59 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0298 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.881 -3.448 -0.406 1.00 0.63 N ATOM 88 CA VAL A 8 -7.072 -4.827 -0.835 1.00 0.60 C ATOM 89 C VAL A 8 -6.144 -5.747 -0.038 1.00 0.39 C ATOM 90 O VAL A 8 -5.085 -5.310 0.422 1.00 0.36 O ATOM 91 CB VAL A 8 -6.802 -4.977 -2.353 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.178 -6.364 -2.837 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.561 -3.917 -3.137 1.00 1.26 C ATOM 0 HA VAL A 8 -8.108 -5.110 -0.648 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.734 -4.837 -2.522 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.979 -6.443 -3.906 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.588 -7.108 -2.302 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.238 -6.539 -2.652 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.359 -4.038 -4.201 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.630 -4.026 -2.956 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.238 -2.927 -2.817 1.00 1.26 H new ATOM 103 N ALA A 9 -6.556 -6.995 0.153 1.00 0.42 N ATOM 104 CA ALA A 9 -5.772 -7.958 0.918 1.00 0.42 C ATOM 105 C ALA A 9 -4.358 -8.073 0.365 1.00 0.38 C ATOM 106 O ALA A 9 -4.159 -8.477 -0.782 1.00 0.84 O ATOM 107 CB ALA A 9 -6.463 -9.311 0.913 1.00 0.66 C ATOM 0 H ALA A 9 -7.433 -7.365 -0.213 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.698 -7.605 1.947 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.871 -10.024 1.486 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.452 -9.216 1.362 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.563 -9.665 -0.113 1.00 0.66 H new ATOM 113 N GLY A 10 -3.383 -7.708 1.184 1.00 0.32 N ATOM 114 CA GLY A 10 -2.002 -7.752 0.764 1.00 0.28 C ATOM 115 C GLY A 10 -1.469 -6.394 0.348 1.00 0.22 C ATOM 116 O GLY A 10 -0.447 -6.308 -0.335 1.00 0.32 O ATOM 0 H GLY A 10 -3.528 -7.380 2.139 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.392 -8.142 1.578 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.903 -8.447 -0.070 1.00 0.28 H new ATOM 120 N TYR A 11 -2.157 -5.329 0.744 1.00 0.14 N ATOM 121 CA TYR A 11 -1.714 -3.980 0.422 1.00 0.14 C ATOM 122 C TYR A 11 -1.461 -3.132 1.655 1.00 0.21 C ATOM 123 O TYR A 11 -2.358 -2.894 2.464 1.00 0.35 O ATOM 124 CB TYR A 11 -2.713 -3.302 -0.504 1.00 0.20 C ATOM 125 CG TYR A 11 -2.668 -3.868 -1.900 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.424 -4.976 -2.253 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.845 -3.308 -2.858 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.362 -5.508 -3.525 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.775 -3.827 -4.134 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.537 -4.928 -4.464 1.00 0.38 C ATOM 131 OH TYR A 11 -2.461 -5.455 -5.735 1.00 0.49 O ATOM 0 H TYR A 11 -3.020 -5.374 1.286 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.757 -4.074 -0.090 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.718 -3.418 -0.099 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.505 -2.233 -0.540 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -4.073 -5.431 -1.519 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.245 -2.447 -2.603 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.956 -6.373 -3.783 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -1.127 -3.374 -4.870 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.834 -4.926 -6.272 1.00 0.49 H new ATOM 141 N MET A 12 -0.217 -2.687 1.779 1.00 0.28 N ATOM 142 CA MET A 12 0.166 -1.707 2.777 1.00 0.40 C ATOM 143 C MET A 12 -0.127 -0.329 2.230 1.00 0.34 C ATOM 144 O MET A 12 -0.459 -0.179 1.048 1.00 0.41 O ATOM 145 CB MET A 12 1.657 -1.801 3.119 1.00 0.57 C ATOM 146 CG MET A 12 2.046 -3.018 3.935 1.00 1.09 C ATOM 147 SD MET A 12 1.180 -3.109 5.513 1.00 2.12 S ATOM 148 CE MET A 12 1.949 -4.562 6.226 1.00 2.36 C ATOM 0 H MET A 12 0.553 -2.998 1.187 1.00 0.28 H new ATOM 0 HA MET A 12 -0.401 -1.899 3.688 1.00 0.40 H new ATOM 0 HB2 MET A 12 2.229 -1.805 2.191 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.947 -0.905 3.668 1.00 0.57 H new ATOM 0 HG2 MET A 12 1.836 -3.919 3.358 1.00 1.09 H new ATOM 0 HG3 MET A 12 3.121 -2.999 4.116 1.00 1.09 H new ATOM 0 HE1 MET A 12 1.239 -5.065 6.882 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.251 -5.242 5.429 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.826 -4.264 6.801 1.00 2.36 H new ATOM 158 N ARG A 13 0.007 0.677 3.068 1.00 0.39 N ATOM 159 CA ARG A 13 -0.276 2.034 2.650 1.00 0.33 C ATOM 160 C ARG A 13 0.619 3.029 3.353 1.00 0.26 C ATOM 161 O ARG A 13 1.035 2.821 4.494 1.00 0.34 O ATOM 162 CB ARG A 13 -1.740 2.366 2.910 1.00 0.41 C ATOM 163 CG ARG A 13 -2.690 1.763 1.888 1.00 0.56 C ATOM 164 CD ARG A 13 -4.132 1.866 2.330 1.00 0.78 C ATOM 165 NE ARG A 13 -4.456 3.222 2.791 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.674 3.770 2.771 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.716 3.098 2.305 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.849 5.006 3.215 1.00 3.00 N ATOM 0 H ARG A 13 0.308 0.582 4.038 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.075 2.105 1.581 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.014 2.010 3.903 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.863 3.449 2.914 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.566 2.272 0.932 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.433 0.716 1.727 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.788 1.595 1.503 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.320 1.153 3.133 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.691 3.790 3.155 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.595 2.148 1.955 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.640 3.531 2.297 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.054 5.537 3.571 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -6.778 5.426 3.201 1.00 3.00 H new ATOM 182 N THR A 14 0.924 4.099 2.648 1.00 0.20 N ATOM 183 CA THR A 14 1.711 5.179 3.199 1.00 0.24 C ATOM 184 C THR A 14 0.794 6.250 3.797 1.00 0.20 C ATOM 185 O THR A 14 -0.427 6.213 3.581 1.00 0.20 O ATOM 186 CB THR A 14 2.601 5.791 2.105 1.00 0.34 C ATOM 187 OG1 THR A 14 1.784 6.303 1.044 1.00 0.39 O ATOM 188 CG2 THR A 14 3.573 4.751 1.552 1.00 0.50 C ATOM 0 H THR A 14 0.634 4.243 1.681 1.00 0.20 H new ATOM 0 HA THR A 14 2.347 4.784 3.991 1.00 0.24 H new ATOM 0 HB THR A 14 3.178 6.604 2.545 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.887 7.276 0.992 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.192 5.206 0.779 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.209 4.383 2.357 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.012 3.920 1.124 1.00 0.50 H new ATOM 196 N PRO A 15 1.351 7.216 4.555 1.00 0.30 N ATOM 197 CA PRO A 15 0.563 8.297 5.171 1.00 0.35 C ATOM 198 C PRO A 15 -0.193 9.141 4.140 1.00 0.32 C ATOM 199 O PRO A 15 -1.178 9.809 4.464 1.00 0.44 O ATOM 200 CB PRO A 15 1.611 9.157 5.887 1.00 0.50 C ATOM 201 CG PRO A 15 2.792 8.269 6.065 1.00 0.79 C ATOM 202 CD PRO A 15 2.784 7.318 4.903 1.00 0.44 C ATOM 0 HA PRO A 15 -0.205 7.897 5.832 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.866 10.038 5.298 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.238 9.513 6.847 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.715 8.849 6.086 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.733 7.729 7.010 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.374 7.697 4.069 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.202 6.348 5.174 1.00 0.44 H new ATOM 210 N ASP A 16 0.271 9.103 2.898 1.00 0.30 N ATOM 211 CA ASP A 16 -0.354 9.866 1.821 1.00 0.39 C ATOM 212 C ASP A 16 -1.587 9.137 1.311 1.00 0.38 C ATOM 213 O ASP A 16 -2.484 9.746 0.728 1.00 0.58 O ATOM 214 CB ASP A 16 0.619 10.087 0.662 1.00 0.55 C ATOM 215 CG ASP A 16 2.060 9.840 1.050 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.696 10.741 1.629 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.561 8.729 0.785 1.00 1.95 O ATOM 0 H ASP A 16 1.079 8.552 2.609 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.641 10.837 2.224 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.351 9.426 -0.162 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.516 11.109 0.297 1.00 0.55 H new ATOM 222 N GLY A 17 -1.629 7.831 1.537 1.00 0.28 N ATOM 223 CA GLY A 17 -2.759 7.042 1.089 1.00 0.35 C ATOM 224 C GLY A 17 -2.439 6.199 -0.127 1.00 0.27 C ATOM 225 O GLY A 17 -3.327 5.851 -0.901 1.00 0.38 O ATOM 0 H GLY A 17 -0.902 7.305 2.022 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.087 6.392 1.900 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.591 7.706 0.856 1.00 0.35 H new ATOM 229 N ARG A 18 -1.165 5.877 -0.299 1.00 0.20 N ATOM 230 CA ARG A 18 -0.736 5.055 -1.426 1.00 0.23 C ATOM 231 C ARG A 18 -0.835 3.575 -1.082 1.00 0.24 C ATOM 232 O ARG A 18 -0.220 3.119 -0.112 1.00 0.33 O ATOM 233 CB ARG A 18 0.705 5.393 -1.821 1.00 0.37 C ATOM 234 CG ARG A 18 0.886 6.815 -2.317 1.00 0.93 C ATOM 235 CD ARG A 18 2.357 7.204 -2.394 1.00 1.57 C ATOM 236 NE ARG A 18 3.133 6.352 -3.306 1.00 2.09 N ATOM 237 CZ ARG A 18 4.442 6.501 -3.528 1.00 3.01 C ATOM 238 NH1 ARG A 18 5.129 7.428 -2.873 1.00 3.52 N ATOM 239 NH2 ARG A 18 5.066 5.714 -4.394 1.00 3.79 N ATOM 0 H ARG A 18 -0.412 6.170 0.323 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.396 5.269 -2.266 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.355 5.233 -0.961 1.00 0.37 H new ATOM 0 HB3 ARG A 18 1.030 4.702 -2.599 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.431 6.917 -3.302 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.363 7.502 -1.651 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.436 8.241 -2.720 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.793 7.150 -1.397 1.00 1.57 H new ATOM 0 HE ARG A 18 2.644 5.604 -3.798 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.658 8.030 -2.197 1.00 3.52 H new ATOM 0 HH12 ARG A 18 6.128 7.539 -3.045 1.00 3.52 H new ATOM 0 HH21 ARG A 18 4.546 4.992 -4.893 1.00 3.79 H new ATOM 0 HH22 ARG A 18 6.065 5.831 -4.561 1.00 3.79 H new ATOM 253 N CYS A 19 -1.615 2.836 -1.866 1.00 0.31 N ATOM 254 CA CYS A 19 -1.704 1.385 -1.718 1.00 0.36 C ATOM 255 C CYS A 19 -0.629 0.707 -2.546 1.00 0.36 C ATOM 256 O CYS A 19 -0.395 1.066 -3.706 1.00 0.58 O ATOM 257 CB CYS A 19 -3.070 0.835 -2.151 1.00 0.50 C ATOM 258 SG CYS A 19 -4.448 1.167 -1.006 1.00 0.70 S ATOM 0 H CYS A 19 -2.196 3.218 -2.612 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.567 1.171 -0.658 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.320 1.257 -3.125 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.983 -0.243 -2.284 1.00 0.50 H new ATOM 0 HG CYS A 19 -4.425 0.301 -0.036 1.00 0.70 H new ATOM 263 N LYS A 20 0.031 -0.261 -1.941 1.00 0.32 N ATOM 264 CA LYS A 20 1.010 -1.077 -2.638 1.00 0.37 C ATOM 265 C LYS A 20 1.228 -2.366 -1.852 1.00 0.28 C ATOM 266 O LYS A 20 0.855 -2.421 -0.686 1.00 0.33 O ATOM 267 CB LYS A 20 2.318 -0.293 -2.819 1.00 0.57 C ATOM 268 CG LYS A 20 2.936 0.219 -1.525 1.00 0.95 C ATOM 269 CD LYS A 20 4.108 -0.641 -1.100 1.00 1.22 C ATOM 270 CE LYS A 20 4.778 -0.077 0.137 1.00 1.60 C ATOM 271 NZ LYS A 20 6.033 -0.797 0.451 1.00 2.50 N ATOM 0 H LYS A 20 -0.094 -0.504 -0.958 1.00 0.32 H new ATOM 0 HA LYS A 20 0.646 -1.335 -3.633 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.042 -0.932 -3.324 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.129 0.556 -3.476 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.267 1.249 -1.660 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.183 0.227 -0.737 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.765 -1.656 -0.901 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.831 -0.703 -1.913 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.993 0.981 -0.015 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.096 -0.146 0.985 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 6.465 -0.386 1.303 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.824 -1.802 0.620 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.692 -0.710 -0.348 1.00 2.50 H new ATOM 285 N PRO A 21 1.767 -3.422 -2.499 1.00 0.28 N ATOM 286 CA PRO A 21 2.084 -4.699 -1.862 1.00 0.33 C ATOM 287 C PRO A 21 2.552 -4.551 -0.416 1.00 0.37 C ATOM 288 O PRO A 21 3.192 -3.562 -0.058 1.00 0.50 O ATOM 289 CB PRO A 21 3.234 -5.240 -2.718 1.00 0.54 C ATOM 290 CG PRO A 21 3.220 -4.458 -4.000 1.00 0.60 C ATOM 291 CD PRO A 21 2.080 -3.476 -3.927 1.00 0.37 C ATOM 0 HA PRO A 21 1.207 -5.344 -1.812 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.188 -5.123 -2.204 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.105 -6.305 -2.912 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.166 -3.935 -4.139 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.096 -5.125 -4.853 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.368 -2.498 -4.312 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.224 -3.810 -4.513 1.00 0.37 H new ATOM 299 N THR A 22 2.213 -5.535 0.407 1.00 0.39 N ATOM 300 CA THR A 22 2.665 -5.575 1.789 1.00 0.50 C ATOM 301 C THR A 22 4.192 -5.589 1.864 1.00 0.71 C ATOM 302 O THR A 22 4.788 -5.093 2.822 1.00 0.94 O ATOM 303 CB THR A 22 2.098 -6.811 2.506 1.00 0.59 C ATOM 304 OG1 THR A 22 2.079 -7.929 1.609 1.00 1.00 O ATOM 305 CG2 THR A 22 0.693 -6.541 3.020 1.00 0.67 C ATOM 0 H THR A 22 1.622 -6.321 0.137 1.00 0.39 H new ATOM 0 HA THR A 22 2.300 -4.676 2.286 1.00 0.50 H new ATOM 0 HB THR A 22 2.740 -7.039 3.357 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.718 -8.714 2.072 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.313 -7.430 3.524 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.716 -5.708 3.723 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.041 -6.291 2.183 1.00 0.67 H new