USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0746 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 152:sc= 0.541 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.015 -2.751 14.297 1.00 0.00 N ATOM 79 CA CYS A 7 -3.855 -1.565 14.277 1.00 0.00 C ATOM 80 C CYS A 7 -5.076 -1.827 15.162 1.00 0.00 C ATOM 81 O CYS A 7 -5.204 -2.901 15.747 1.00 0.00 O ATOM 82 CB CYS A 7 -4.257 -1.179 12.852 1.00 0.00 C ATOM 83 SG CYS A 7 -2.895 -0.513 11.826 1.00 0.00 S ATOM 0 HA CYS A 7 -3.297 -0.715 14.670 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.672 -2.057 12.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.053 -0.436 12.902 1.00 0.00 H new ATOM 88 N LEU A 8 -5.941 -0.826 15.232 1.00 0.00 N ATOM 89 CA LEU A 8 -7.147 -0.935 16.035 1.00 0.00 C ATOM 90 C LEU A 8 -8.241 -1.621 15.215 1.00 0.00 C ATOM 91 O LEU A 8 -8.794 -2.636 15.637 1.00 0.00 O ATOM 92 CB LEU A 8 -7.554 0.437 16.579 1.00 0.00 C ATOM 93 CG LEU A 8 -8.895 0.496 17.315 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.996 -0.617 18.359 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.124 1.879 17.926 1.00 0.00 C ATOM 0 H LEU A 8 -5.831 0.064 14.746 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.967 -1.559 16.910 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.774 0.783 17.258 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.587 1.140 15.747 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.691 0.329 16.590 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.958 -0.553 18.868 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.910 -1.586 17.867 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.193 -0.507 19.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.083 1.894 18.443 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.326 2.100 18.635 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.126 2.630 17.136 1.00 0.00 H new ATOM 107 N ALA A 9 -8.522 -1.040 14.058 1.00 0.00 N ATOM 108 CA ALA A 9 -9.540 -1.583 13.175 1.00 0.00 C ATOM 109 C ALA A 9 -9.971 -0.506 12.178 1.00 0.00 C ATOM 110 O ALA A 9 -10.800 0.345 12.496 1.00 0.00 O ATOM 111 CB ALA A 9 -10.712 -2.107 14.009 1.00 0.00 C ATOM 0 H ALA A 9 -8.062 -0.198 13.711 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.144 -2.423 12.603 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.476 -2.515 13.347 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.359 -2.889 14.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.136 -1.291 14.594 1.00 0.00 H new ATOM 117 N GLY A 10 -9.388 -0.578 10.989 1.00 0.00 N ATOM 118 CA GLY A 10 -9.701 0.380 9.943 1.00 0.00 C ATOM 119 C GLY A 10 -8.450 1.146 9.509 1.00 0.00 C ATOM 120 O GLY A 10 -8.291 1.467 8.333 1.00 0.00 O ATOM 0 H GLY A 10 -8.701 -1.285 10.728 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.130 -0.139 9.086 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.455 1.081 10.301 1.00 0.00 H new ATOM 124 N TYR A 11 -7.592 1.416 10.483 1.00 0.00 N ATOM 125 CA TYR A 11 -6.360 2.138 10.216 1.00 0.00 C ATOM 126 C TYR A 11 -5.461 1.354 9.258 1.00 0.00 C ATOM 127 O TYR A 11 -5.566 0.132 9.163 1.00 0.00 O ATOM 128 CB TYR A 11 -5.651 2.274 11.564 1.00 0.00 C ATOM 129 CG TYR A 11 -6.375 3.184 12.559 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.304 4.554 12.420 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.101 2.632 13.596 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.986 5.410 13.357 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.783 3.488 14.533 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.691 4.834 14.367 1.00 0.00 C ATOM 135 OH TYR A 11 -8.335 5.642 15.251 1.00 0.00 O ATOM 0 H TYR A 11 -7.726 1.147 11.458 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.573 3.103 9.756 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.541 1.284 12.006 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.646 2.662 11.397 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.737 4.986 11.608 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.158 1.559 13.705 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.938 6.485 13.259 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.354 3.070 15.349 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.798 5.094 15.918 1.00 0.00 H new ATOM 145 N MET A 12 -4.598 2.089 8.572 1.00 0.00 N ATOM 146 CA MET A 12 -3.682 1.477 7.624 1.00 0.00 C ATOM 147 C MET A 12 -2.232 1.623 8.091 1.00 0.00 C ATOM 148 O MET A 12 -1.941 2.420 8.982 1.00 0.00 O ATOM 149 CB MET A 12 -3.847 2.138 6.254 1.00 0.00 C ATOM 150 CG MET A 12 -3.790 3.662 6.371 1.00 0.00 C ATOM 151 SD MET A 12 -2.783 4.339 5.061 1.00 0.00 S ATOM 152 CE MET A 12 -3.538 5.947 4.889 1.00 0.00 C ATOM 0 H MET A 12 -4.514 3.102 8.654 1.00 0.00 H new ATOM 0 HA MET A 12 -3.917 0.415 7.555 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.062 1.792 5.582 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.798 1.839 5.814 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.797 4.077 6.318 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.379 3.945 7.340 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.027 6.507 4.106 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.589 5.829 4.624 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.460 6.488 5.832 1.00 0.00 H new ATOM 162 N ARG A 13 -1.362 0.842 7.469 1.00 0.00 N ATOM 163 CA ARG A 13 0.050 0.874 7.810 1.00 0.00 C ATOM 164 C ARG A 13 0.834 1.657 6.755 1.00 0.00 C ATOM 165 O ARG A 13 1.067 1.161 5.654 1.00 0.00 O ATOM 166 CB ARG A 13 0.624 -0.541 7.915 1.00 0.00 C ATOM 167 CG ARG A 13 0.011 -1.294 9.097 1.00 0.00 C ATOM 168 CD ARG A 13 0.812 -1.052 10.377 1.00 0.00 C ATOM 169 NE ARG A 13 1.255 -2.343 10.950 1.00 0.00 N ATOM 170 CZ ARG A 13 2.349 -3.006 10.551 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.119 -2.503 9.576 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.673 -4.171 11.127 1.00 0.00 N ATOM 0 H ARG A 13 -1.607 0.183 6.730 1.00 0.00 H new ATOM 0 HA ARG A 13 0.145 1.366 8.778 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.429 -1.086 6.991 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.706 -0.491 8.033 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.020 -0.972 9.243 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.017 -2.361 8.878 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.677 -0.425 10.161 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.201 -0.514 11.102 1.00 0.00 H new ATOM 0 HE ARG A 13 0.692 -2.754 11.695 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.872 -1.616 9.138 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.952 -3.008 9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.087 -4.553 11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.506 -4.676 10.823 1.00 0.00 H new ATOM 186 N THR A 14 1.218 2.869 7.129 1.00 0.00 N ATOM 187 CA THR A 14 1.972 3.725 6.230 1.00 0.00 C ATOM 188 C THR A 14 3.317 3.083 5.883 1.00 0.00 C ATOM 189 O THR A 14 3.477 1.868 5.996 1.00 0.00 O ATOM 190 CB THR A 14 2.107 5.100 6.888 1.00 0.00 C ATOM 191 OG1 THR A 14 2.864 4.845 8.070 1.00 0.00 O ATOM 192 CG2 THR A 14 0.771 5.634 7.409 1.00 0.00 C ATOM 0 H THR A 14 1.021 3.278 8.042 1.00 0.00 H new ATOM 0 HA THR A 14 1.454 3.853 5.279 1.00 0.00 H new ATOM 0 HB THR A 14 2.525 5.807 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.000 5.684 8.558 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.923 6.612 7.866 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.068 5.726 6.581 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.368 4.945 8.152 1.00 0.00 H new ATOM 200 N ALA A 15 4.250 3.927 5.468 1.00 0.00 N ATOM 201 CA ALA A 15 5.575 3.456 5.104 1.00 0.00 C ATOM 202 C ALA A 15 6.511 3.602 6.305 1.00 0.00 C ATOM 203 O ALA A 15 7.723 3.429 6.179 1.00 0.00 O ATOM 204 CB ALA A 15 6.074 4.228 3.881 1.00 0.00 C ATOM 0 H ALA A 15 4.115 4.934 5.376 1.00 0.00 H new ATOM 0 HA ALA A 15 5.545 2.400 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.068 3.874 3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.391 4.069 3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.119 5.292 4.116 1.00 0.00 H new ATOM 210 N ASP A 16 5.914 3.919 7.445 1.00 0.00 N ATOM 211 CA ASP A 16 6.678 4.090 8.668 1.00 0.00 C ATOM 212 C ASP A 16 6.277 3.005 9.671 1.00 0.00 C ATOM 213 O ASP A 16 6.994 2.753 10.638 1.00 0.00 O ATOM 214 CB ASP A 16 6.398 5.451 9.308 1.00 0.00 C ATOM 215 CG ASP A 16 7.633 6.185 9.834 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.675 5.510 9.979 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.506 7.404 10.080 1.00 0.00 O ATOM 0 H ASP A 16 4.909 4.062 7.547 1.00 0.00 H new ATOM 0 HA ASP A 16 7.736 4.021 8.416 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.902 6.086 8.574 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.699 5.311 10.132 1.00 0.00 H new ATOM 222 N GLY A 17 5.133 2.392 9.405 1.00 0.00 N ATOM 223 CA GLY A 17 4.630 1.340 10.271 1.00 0.00 C ATOM 224 C GLY A 17 3.631 1.898 11.288 1.00 0.00 C ATOM 225 O GLY A 17 3.138 1.165 12.146 1.00 0.00 O ATOM 0 H GLY A 17 4.540 2.604 8.602 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.150 0.568 9.670 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.461 0.866 10.794 1.00 0.00 H new ATOM 229 N ARG A 18 3.361 3.188 11.159 1.00 0.00 N ATOM 230 CA ARG A 18 2.430 3.852 12.054 1.00 0.00 C ATOM 231 C ARG A 18 0.997 3.700 11.538 1.00 0.00 C ATOM 232 O ARG A 18 0.650 4.245 10.492 1.00 0.00 O ATOM 233 CB ARG A 18 2.760 5.339 12.190 1.00 0.00 C ATOM 234 CG ARG A 18 4.205 5.540 12.651 1.00 0.00 C ATOM 235 CD ARG A 18 4.549 7.028 12.745 1.00 0.00 C ATOM 236 NE ARG A 18 5.359 7.285 13.957 1.00 0.00 N ATOM 237 CZ ARG A 18 6.594 6.803 14.151 1.00 0.00 C ATOM 238 NH1 ARG A 18 7.169 6.037 13.214 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.255 7.088 15.282 1.00 0.00 N ATOM 0 H ARG A 18 3.772 3.792 10.447 1.00 0.00 H new ATOM 0 HA ARG A 18 2.520 3.381 13.033 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.607 5.838 11.233 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.079 5.803 12.904 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.349 5.068 13.623 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.884 5.049 11.954 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.099 7.339 11.857 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.634 7.620 12.777 1.00 0.00 H new ATOM 0 HE ARG A 18 4.952 7.865 14.690 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.667 5.821 12.353 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.109 5.670 13.362 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.818 7.672 15.995 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.195 6.721 15.430 1.00 0.00 H new ATOM 253 N CYS A 19 0.205 2.956 12.296 1.00 0.00 N ATOM 254 CA CYS A 19 -1.182 2.725 11.928 1.00 0.00 C ATOM 255 C CYS A 19 -1.856 4.083 11.720 1.00 0.00 C ATOM 256 O CYS A 19 -2.185 4.770 12.685 1.00 0.00 O ATOM 257 CB CYS A 19 -1.911 1.880 12.973 1.00 0.00 C ATOM 258 SG CYS A 19 -1.361 0.137 13.072 1.00 0.00 S ATOM 0 H CYS A 19 0.497 2.505 13.163 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.225 2.153 11.001 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.779 2.344 13.951 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.978 1.897 12.753 1.00 0.00 H new ATOM 263 N LYS A 20 -2.042 4.429 10.454 1.00 0.00 N ATOM 264 CA LYS A 20 -2.670 5.693 10.109 1.00 0.00 C ATOM 265 C LYS A 20 -4.157 5.460 9.835 1.00 0.00 C ATOM 266 O LYS A 20 -4.592 4.321 9.677 1.00 0.00 O ATOM 267 CB LYS A 20 -1.928 6.360 8.948 1.00 0.00 C ATOM 268 CG LYS A 20 -0.891 7.359 9.464 1.00 0.00 C ATOM 269 CD LYS A 20 -1.036 8.711 8.761 1.00 0.00 C ATOM 270 CE LYS A 20 0.312 9.198 8.227 1.00 0.00 C ATOM 271 NZ LYS A 20 0.293 10.665 8.031 1.00 0.00 N ATOM 0 H LYS A 20 -1.769 3.856 9.655 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.604 6.392 10.943 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.436 5.600 8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.641 6.871 8.301 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.010 7.490 10.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.112 6.965 9.300 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.747 8.623 7.939 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.442 9.445 9.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.105 8.929 8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.536 8.702 7.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.216 10.979 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.451 10.914 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.100 11.134 8.939 1.00 0.00 H new ATOM 285 N PRO A 21 -4.916 6.588 9.786 1.00 0.00 N ATOM 286 CA PRO A 21 -6.346 6.518 9.534 1.00 0.00 C ATOM 287 C PRO A 21 -6.629 6.222 8.060 1.00 0.00 C ATOM 288 O PRO A 21 -5.912 6.694 7.179 1.00 0.00 O ATOM 289 CB PRO A 21 -6.890 7.864 9.984 1.00 0.00 C ATOM 290 CG PRO A 21 -5.696 8.802 10.036 1.00 0.00 C ATOM 291 CD PRO A 21 -4.435 7.955 9.967 1.00 0.00 C ATOM 0 HA PRO A 21 -6.830 5.706 10.076 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.645 8.232 9.289 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.367 7.785 10.961 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.728 9.507 9.206 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.712 9.389 10.954 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.796 8.263 9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.844 8.050 10.878 1.00 0.00 H new ATOM 299 N THR A 22 -7.676 5.440 7.837 1.00 0.00 N ATOM 300 CA THR A 22 -8.062 5.074 6.485 1.00 0.00 C ATOM 301 C THR A 22 -9.402 5.719 6.121 1.00 0.00 C ATOM 302 O THR A 22 -9.973 5.420 5.075 1.00 0.00 O ATOM 303 CB THR A 22 -8.078 3.547 6.394 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.857 3.150 7.013 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.948 3.045 4.956 1.00 0.00 C ATOM 0 H THR A 22 -8.268 5.050 8.570 1.00 0.00 H new ATOM 0 HA THR A 22 -7.346 5.449 5.754 1.00 0.00 H new ATOM 0 HB THR A 22 -9.003 3.167 6.828 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.963 2.258 7.404 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.965 1.955 4.948 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.779 3.425 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.007 3.396 4.532 1.00 0.00 H new