USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 -122:sc= -0.148 (180deg=-3.31!) USER MOD Single : A 14 THR OG1 : rot 150:sc= -0.915 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 152:sc= -0.468 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.159 -2.935 14.178 1.00 0.00 N ATOM 79 CA CYS A 7 -3.931 -1.705 14.218 1.00 0.00 C ATOM 80 C CYS A 7 -5.159 -1.936 15.099 1.00 0.00 C ATOM 81 O CYS A 7 -5.349 -3.029 15.631 1.00 0.00 O ATOM 82 CB CYS A 7 -4.317 -1.233 12.814 1.00 0.00 C ATOM 83 SG CYS A 7 -2.944 -0.511 11.842 1.00 0.00 S ATOM 0 HA CYS A 7 -3.324 -0.907 14.645 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.729 -2.078 12.262 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.111 -0.491 12.901 1.00 0.00 H new ATOM 88 N LEU A 8 -5.961 -0.890 15.229 1.00 0.00 N ATOM 89 CA LEU A 8 -7.166 -0.965 16.036 1.00 0.00 C ATOM 90 C LEU A 8 -8.282 -1.622 15.221 1.00 0.00 C ATOM 91 O LEU A 8 -8.854 -2.627 15.643 1.00 0.00 O ATOM 92 CB LEU A 8 -7.535 0.417 16.580 1.00 0.00 C ATOM 93 CG LEU A 8 -8.873 0.514 17.314 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.888 -0.389 18.550 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.204 1.967 17.663 1.00 0.00 C ATOM 0 H LEU A 8 -5.799 0.015 14.788 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.998 -1.592 16.911 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.746 0.740 17.259 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.548 1.121 15.748 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.655 0.157 16.644 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.851 -0.301 19.053 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.731 -1.424 18.246 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.093 -0.086 19.232 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.160 2.007 18.184 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.423 2.374 18.306 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.264 2.556 16.748 1.00 0.00 H new ATOM 107 N ALA A 9 -8.558 -1.030 14.069 1.00 0.00 N ATOM 108 CA ALA A 9 -9.594 -1.545 13.192 1.00 0.00 C ATOM 109 C ALA A 9 -10.014 -0.451 12.208 1.00 0.00 C ATOM 110 O ALA A 9 -10.860 0.383 12.527 1.00 0.00 O ATOM 111 CB ALA A 9 -10.766 -2.057 14.031 1.00 0.00 C ATOM 0 H ALA A 9 -8.081 -0.197 13.723 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.220 -2.386 12.609 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.544 -2.444 13.372 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.421 -2.853 14.691 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.170 -1.240 14.629 1.00 0.00 H new ATOM 117 N GLY A 10 -9.405 -0.489 11.033 1.00 0.00 N ATOM 118 CA GLY A 10 -9.706 0.488 10.001 1.00 0.00 C ATOM 119 C GLY A 10 -8.446 1.249 9.582 1.00 0.00 C ATOM 120 O GLY A 10 -8.299 1.620 8.419 1.00 0.00 O ATOM 0 H GLY A 10 -8.703 -1.182 10.772 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.137 -0.014 9.135 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.454 1.191 10.367 1.00 0.00 H new ATOM 124 N TYR A 11 -7.569 1.457 10.554 1.00 0.00 N ATOM 125 CA TYR A 11 -6.326 2.167 10.300 1.00 0.00 C ATOM 126 C TYR A 11 -5.433 1.380 9.339 1.00 0.00 C ATOM 127 O TYR A 11 -5.541 0.159 9.244 1.00 0.00 O ATOM 128 CB TYR A 11 -5.622 2.281 11.654 1.00 0.00 C ATOM 129 CG TYR A 11 -6.358 3.163 12.665 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.344 4.535 12.522 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.035 2.585 13.720 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.036 5.365 13.474 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.728 3.415 14.671 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.694 4.764 14.501 1.00 0.00 C ATOM 135 OH TYR A 11 -8.348 5.548 15.401 1.00 0.00 O ATOM 0 H TYR A 11 -7.694 1.147 11.518 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.524 3.139 9.848 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.504 1.283 12.076 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.620 2.682 11.499 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.814 4.987 11.696 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.045 1.511 13.832 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.032 6.440 13.374 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.263 2.976 15.500 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.774 4.983 16.079 1.00 0.00 H new ATOM 145 N MET A 12 -4.569 2.113 8.651 1.00 0.00 N ATOM 146 CA MET A 12 -3.657 1.500 7.701 1.00 0.00 C ATOM 147 C MET A 12 -2.203 1.673 8.145 1.00 0.00 C ATOM 148 O MET A 12 -1.904 2.522 8.983 1.00 0.00 O ATOM 149 CB MET A 12 -3.851 2.136 6.323 1.00 0.00 C ATOM 150 CG MET A 12 -3.961 3.659 6.434 1.00 0.00 C ATOM 151 SD MET A 12 -4.031 4.386 4.805 1.00 0.00 S ATOM 152 CE MET A 12 -3.579 6.067 5.197 1.00 0.00 C ATOM 0 H MET A 12 -4.482 3.126 8.733 1.00 0.00 H new ATOM 0 HA MET A 12 -3.876 0.433 7.652 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.014 1.874 5.676 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.751 1.736 5.857 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.853 3.927 7.000 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.106 4.055 6.981 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.373 6.742 4.875 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.435 6.163 6.273 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.653 6.324 4.682 1.00 0.00 H new ATOM 162 N ARG A 13 -1.339 0.855 7.563 1.00 0.00 N ATOM 163 CA ARG A 13 0.076 0.907 7.890 1.00 0.00 C ATOM 164 C ARG A 13 0.841 1.684 6.816 1.00 0.00 C ATOM 165 O ARG A 13 1.089 1.166 5.729 1.00 0.00 O ATOM 166 CB ARG A 13 0.666 -0.500 8.008 1.00 0.00 C ATOM 167 CG ARG A 13 0.114 -1.224 9.238 1.00 0.00 C ATOM 168 CD ARG A 13 1.166 -1.300 10.347 1.00 0.00 C ATOM 169 NE ARG A 13 1.741 -2.663 10.407 1.00 0.00 N ATOM 170 CZ ARG A 13 2.400 -3.154 11.465 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.572 -2.398 12.557 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.887 -4.402 11.430 1.00 0.00 N ATOM 0 H ARG A 13 -1.591 0.153 6.867 1.00 0.00 H new ATOM 0 HA ARG A 13 0.176 1.413 8.850 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.434 -1.072 7.110 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.752 -0.438 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.770 -0.703 9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.201 -2.230 8.961 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.955 -0.571 10.162 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.715 -1.044 11.306 1.00 0.00 H new ATOM 0 HE ARG A 13 1.628 -3.266 9.592 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.201 -1.448 12.583 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.074 -2.772 13.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.756 -4.977 10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.389 -4.776 12.235 1.00 0.00 H new ATOM 186 N THR A 14 1.192 2.915 7.159 1.00 0.00 N ATOM 187 CA THR A 14 1.921 3.769 6.238 1.00 0.00 C ATOM 188 C THR A 14 3.246 3.115 5.840 1.00 0.00 C ATOM 189 O THR A 14 3.378 1.893 5.885 1.00 0.00 O ATOM 190 CB THR A 14 2.093 5.138 6.898 1.00 0.00 C ATOM 191 OG1 THR A 14 3.005 4.896 7.966 1.00 0.00 O ATOM 192 CG2 THR A 14 0.818 5.616 7.597 1.00 0.00 C ATOM 0 H THR A 14 0.985 3.341 8.062 1.00 0.00 H new ATOM 0 HA THR A 14 1.371 3.908 5.307 1.00 0.00 H new ATOM 0 HB THR A 14 2.390 5.869 6.146 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.534 5.704 8.134 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.995 6.592 8.049 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.011 5.694 6.868 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.539 4.903 8.372 1.00 0.00 H new ATOM 200 N ALA A 15 4.195 3.959 5.460 1.00 0.00 N ATOM 201 CA ALA A 15 5.504 3.478 5.055 1.00 0.00 C ATOM 202 C ALA A 15 6.479 3.616 6.226 1.00 0.00 C ATOM 203 O ALA A 15 7.683 3.436 6.061 1.00 0.00 O ATOM 204 CB ALA A 15 5.969 4.246 3.816 1.00 0.00 C ATOM 0 H ALA A 15 4.083 4.972 5.424 1.00 0.00 H new ATOM 0 HA ALA A 15 5.459 2.422 4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.952 3.885 3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.258 4.091 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.029 5.309 4.048 1.00 0.00 H new ATOM 210 N ASP A 16 5.919 3.935 7.385 1.00 0.00 N ATOM 211 CA ASP A 16 6.724 4.100 8.584 1.00 0.00 C ATOM 212 C ASP A 16 6.357 3.009 9.592 1.00 0.00 C ATOM 213 O ASP A 16 7.107 2.750 10.532 1.00 0.00 O ATOM 214 CB ASP A 16 6.464 5.457 9.240 1.00 0.00 C ATOM 215 CG ASP A 16 7.632 6.015 10.056 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.676 6.301 9.431 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.454 6.142 11.287 1.00 0.00 O ATOM 0 H ASP A 16 4.919 4.083 7.519 1.00 0.00 H new ATOM 0 HA ASP A 16 7.774 4.034 8.298 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.207 6.176 8.462 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.595 5.368 9.892 1.00 0.00 H new ATOM 222 N GLY A 17 5.203 2.399 9.363 1.00 0.00 N ATOM 223 CA GLY A 17 4.727 1.344 10.241 1.00 0.00 C ATOM 224 C GLY A 17 3.724 1.889 11.260 1.00 0.00 C ATOM 225 O GLY A 17 3.261 1.155 12.132 1.00 0.00 O ATOM 0 H GLY A 17 4.584 2.616 8.582 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.259 0.557 9.649 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.571 0.891 10.762 1.00 0.00 H new ATOM 229 N ARG A 18 3.417 3.169 11.116 1.00 0.00 N ATOM 230 CA ARG A 18 2.477 3.819 12.012 1.00 0.00 C ATOM 231 C ARG A 18 1.046 3.641 11.501 1.00 0.00 C ATOM 232 O ARG A 18 0.720 4.069 10.394 1.00 0.00 O ATOM 233 CB ARG A 18 2.782 5.313 12.142 1.00 0.00 C ATOM 234 CG ARG A 18 2.261 6.086 10.929 1.00 0.00 C ATOM 235 CD ARG A 18 2.849 7.498 10.885 1.00 0.00 C ATOM 236 NE ARG A 18 2.282 8.317 11.979 1.00 0.00 N ATOM 237 CZ ARG A 18 2.714 9.544 12.301 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.719 10.102 11.613 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.140 10.213 13.310 1.00 0.00 N ATOM 0 H ARG A 18 3.803 3.774 10.391 1.00 0.00 H new ATOM 0 HA ARG A 18 2.577 3.352 12.992 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.324 5.704 13.051 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.858 5.461 12.238 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.519 5.552 10.015 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.173 6.142 10.969 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.934 7.452 10.979 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.632 7.961 9.923 1.00 0.00 H new ATOM 0 HE ARG A 18 1.514 7.923 12.522 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.155 9.593 10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.048 11.036 11.858 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.374 9.788 13.833 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.469 11.147 13.555 1.00 0.00 H new ATOM 253 N CYS A 19 0.229 3.008 12.331 1.00 0.00 N ATOM 254 CA CYS A 19 -1.159 2.768 11.977 1.00 0.00 C ATOM 255 C CYS A 19 -1.859 4.120 11.833 1.00 0.00 C ATOM 256 O CYS A 19 -2.144 4.785 12.828 1.00 0.00 O ATOM 257 CB CYS A 19 -1.857 1.870 13.000 1.00 0.00 C ATOM 258 SG CYS A 19 -1.308 0.123 12.989 1.00 0.00 S ATOM 0 H CYS A 19 0.503 2.654 13.248 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.207 2.232 11.029 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.693 2.282 13.996 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.931 1.900 12.816 1.00 0.00 H new ATOM 263 N LYS A 20 -2.117 4.488 10.586 1.00 0.00 N ATOM 264 CA LYS A 20 -2.777 5.750 10.300 1.00 0.00 C ATOM 265 C LYS A 20 -4.241 5.485 9.940 1.00 0.00 C ATOM 266 O LYS A 20 -4.653 4.334 9.809 1.00 0.00 O ATOM 267 CB LYS A 20 -2.011 6.524 9.225 1.00 0.00 C ATOM 268 CG LYS A 20 -1.361 7.779 9.813 1.00 0.00 C ATOM 269 CD LYS A 20 -0.757 8.651 8.710 1.00 0.00 C ATOM 270 CE LYS A 20 -1.504 9.981 8.591 1.00 0.00 C ATOM 271 NZ LYS A 20 -0.935 10.980 9.523 1.00 0.00 N ATOM 0 H LYS A 20 -1.881 3.934 9.763 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.775 6.389 11.183 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.245 5.884 8.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.690 6.805 8.420 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.104 8.352 10.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.584 7.493 10.522 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.295 8.839 8.925 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.798 8.120 7.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.439 10.351 7.568 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.561 9.832 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.453 11.877 9.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.019 10.632 10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.068 11.135 9.296 1.00 0.00 H new ATOM 285 N PRO A 21 -5.006 6.599 9.786 1.00 0.00 N ATOM 286 CA PRO A 21 -6.414 6.498 9.443 1.00 0.00 C ATOM 287 C PRO A 21 -6.595 6.127 7.969 1.00 0.00 C ATOM 288 O PRO A 21 -5.820 6.559 7.117 1.00 0.00 O ATOM 289 CB PRO A 21 -7.002 7.856 9.790 1.00 0.00 C ATOM 290 CG PRO A 21 -5.823 8.811 9.875 1.00 0.00 C ATOM 291 CD PRO A 21 -4.552 7.979 9.932 1.00 0.00 C ATOM 0 HA PRO A 21 -6.924 5.706 9.991 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.713 8.180 9.030 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.542 7.818 10.736 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.806 9.475 9.010 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.906 9.442 10.760 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.862 8.255 9.135 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.025 8.125 10.875 1.00 0.00 H new ATOM 299 N THR A 22 -7.622 5.331 7.714 1.00 0.00 N ATOM 300 CA THR A 22 -7.915 4.897 6.358 1.00 0.00 C ATOM 301 C THR A 22 -9.183 5.580 5.842 1.00 0.00 C ATOM 302 O THR A 22 -9.685 5.237 4.773 1.00 0.00 O ATOM 303 CB THR A 22 -8.005 3.370 6.359 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.836 2.954 7.060 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.835 2.772 4.962 1.00 0.00 C ATOM 0 H THR A 22 -8.262 4.975 8.423 1.00 0.00 H new ATOM 0 HA THR A 22 -7.122 5.190 5.669 1.00 0.00 H new ATOM 0 HB THR A 22 -8.967 3.064 6.769 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.007 2.095 7.500 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.907 1.686 5.020 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.617 3.153 4.305 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.859 3.050 4.564 1.00 0.00 H new