USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 : X 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N ALA X 9 9.478 -5.371 1.048 1.00 0.00 N ATOM 125 CA ALA X 9 8.304 -5.349 1.980 1.00 0.00 C ATOM 126 C ALA X 9 7.796 -3.911 2.142 1.00 0.00 C ATOM 127 O ALA X 9 6.605 -3.671 2.212 1.00 0.00 O ATOM 128 CB ALA X 9 8.819 -5.902 3.316 1.00 0.00 C ATOM 0 HA ALA X 9 7.471 -5.944 1.605 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.007 -5.912 4.043 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.189 -6.917 3.171 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.627 -5.270 3.684 1.00 0.00 H new ATOM 134 N LEU X 10 8.705 -2.965 2.191 1.00 0.00 N ATOM 135 CA LEU X 10 8.324 -1.520 2.336 1.00 0.00 C ATOM 136 C LEU X 10 7.533 -1.077 1.099 1.00 0.00 C ATOM 137 O LEU X 10 6.435 -0.570 1.210 1.00 0.00 O ATOM 138 CB LEU X 10 9.649 -0.749 2.435 1.00 0.00 C ATOM 139 CG LEU X 10 9.515 0.407 3.432 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.906 0.907 3.825 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.733 1.559 2.791 1.00 0.00 C ATOM 0 H LEU X 10 9.709 -3.134 2.136 1.00 0.00 H new ATOM 0 HA LEU X 10 7.698 -1.341 3.210 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.447 -1.421 2.751 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.928 -0.363 1.455 1.00 0.00 H new ATOM 0 HG LEU X 10 8.985 0.054 4.316 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.810 1.729 4.534 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.468 0.094 4.285 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.432 1.254 2.936 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.641 2.378 3.505 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.262 1.908 1.904 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.740 1.211 2.508 1.00 0.00 H new ATOM 153 N TYR X 11 8.091 -1.275 -0.074 1.00 0.00 N ATOM 154 CA TYR X 11 7.385 -0.881 -1.337 1.00 0.00 C ATOM 155 C TYR X 11 6.144 -1.757 -1.570 1.00 0.00 C ATOM 156 O TYR X 11 5.212 -1.344 -2.234 1.00 0.00 O ATOM 157 CB TYR X 11 8.405 -1.072 -2.467 1.00 0.00 C ATOM 158 CG TYR X 11 9.113 0.234 -2.747 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.479 1.227 -3.503 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.405 0.453 -2.249 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.136 2.436 -3.762 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.061 1.662 -2.508 1.00 0.00 C ATOM 163 CZ TYR X 11 10.427 2.653 -3.264 1.00 0.00 C ATOM 164 OH TYR X 11 11.071 3.847 -3.519 1.00 0.00 O ATOM 0 H TYR X 11 9.010 -1.695 -0.211 1.00 0.00 H new ATOM 0 HA TYR X 11 7.032 0.149 -1.288 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.130 -1.837 -2.189 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.902 -1.423 -3.368 1.00 0.00 H new ATOM 0 HD1 TYR X 11 7.483 1.061 -3.886 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.895 -0.312 -1.665 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.647 3.202 -4.346 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.056 1.829 -2.124 1.00 0.00 H new ATOM 0 HH TYR X 11 11.958 3.836 -3.101 1.00 0.00 H new ATOM 174 N GLY X 12 6.129 -2.950 -1.027 1.00 0.00 N ATOM 175 CA GLY X 12 4.966 -3.876 -1.193 1.00 0.00 C ATOM 176 C GLY X 12 3.731 -3.319 -0.475 1.00 0.00 C ATOM 177 O GLY X 12 2.631 -3.417 -0.985 1.00 0.00 O ATOM 0 H GLY X 12 6.891 -3.328 -0.464 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.749 -4.010 -2.253 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.215 -4.858 -0.792 1.00 0.00 H new ATOM 181 N VAL X 13 3.897 -2.739 0.694 1.00 0.00 N ATOM 182 CA VAL X 13 2.717 -2.177 1.434 1.00 0.00 C ATOM 183 C VAL X 13 2.348 -0.767 0.938 1.00 0.00 C ATOM 184 O VAL X 13 1.302 -0.255 1.291 1.00 0.00 O ATOM 185 CB VAL X 13 3.074 -2.163 2.933 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.366 -3.587 3.421 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.300 -1.276 3.202 1.00 0.00 C ATOM 0 H VAL X 13 4.795 -2.631 1.166 1.00 0.00 H new ATOM 0 HA VAL X 13 1.839 -2.799 1.256 1.00 0.00 H new ATOM 0 HB VAL X 13 2.220 -1.756 3.474 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.617 -3.564 4.481 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.485 -4.211 3.270 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.204 -4.000 2.859 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.529 -1.285 4.268 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.155 -1.658 2.644 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.087 -0.255 2.885 1.00 0.00 H new ATOM 197 N TRP X 14 3.178 -0.141 0.129 1.00 0.00 N ATOM 198 CA TRP X 14 2.848 1.232 -0.377 1.00 0.00 C ATOM 199 C TRP X 14 1.560 1.218 -1.223 1.00 0.00 C ATOM 200 O TRP X 14 0.671 2.000 -0.957 1.00 0.00 O ATOM 201 CB TRP X 14 4.047 1.719 -1.199 1.00 0.00 C ATOM 202 CG TRP X 14 4.117 3.205 -1.074 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.818 3.888 -0.142 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.455 4.199 -1.897 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.626 5.245 -0.344 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.792 5.486 -1.419 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.606 4.102 -3.004 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.291 6.640 -2.028 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.107 5.255 -3.611 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.444 6.521 -3.129 1.00 0.00 C ATOM 0 H TRP X 14 4.065 -0.522 -0.200 1.00 0.00 H new ATOM 0 HA TRP X 14 2.663 1.909 0.457 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.968 1.262 -0.837 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.936 1.429 -2.244 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.428 3.448 0.633 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.048 5.975 0.230 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.335 3.131 -3.391 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.558 7.615 -1.649 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.452 5.167 -4.465 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.050 7.405 -3.607 1.00 0.00 H new ATOM 221 N PRO X 15 1.467 0.339 -2.204 1.00 0.00 N ATOM 222 CA PRO X 15 0.233 0.275 -3.036 1.00 0.00 C ATOM 223 C PRO X 15 -0.934 -0.276 -2.199 1.00 0.00 C ATOM 224 O PRO X 15 -2.077 -0.049 -2.535 1.00 0.00 O ATOM 225 CB PRO X 15 0.615 -0.654 -4.187 1.00 0.00 C ATOM 226 CG PRO X 15 1.722 -1.497 -3.648 1.00 0.00 C ATOM 227 CD PRO X 15 2.457 -0.659 -2.638 1.00 0.00 C ATOM 0 HA PRO X 15 -0.103 1.245 -3.403 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.232 -1.266 -4.499 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.939 -0.088 -5.061 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.328 -2.402 -3.186 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.391 -1.813 -4.448 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.807 -1.262 -1.800 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.334 -0.184 -3.078 1.00 0.00 H new ATOM 235 N LEU X 16 -0.661 -0.977 -1.112 1.00 0.00 N ATOM 236 CA LEU X 16 -1.764 -1.521 -0.252 1.00 0.00 C ATOM 237 C LEU X 16 -2.462 -0.362 0.463 1.00 0.00 C ATOM 238 O LEU X 16 -3.676 -0.312 0.501 1.00 0.00 O ATOM 239 CB LEU X 16 -1.106 -2.483 0.747 1.00 0.00 C ATOM 240 CG LEU X 16 -1.354 -3.933 0.317 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.419 -4.304 -0.838 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.090 -4.870 1.500 1.00 0.00 C ATOM 0 H LEU X 16 0.281 -1.193 -0.787 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.520 -2.048 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.035 -2.289 0.800 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.510 -2.317 1.745 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.389 -4.034 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.602 -5.336 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.605 -3.642 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.617 -4.198 -0.516 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.266 -5.901 1.194 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.056 -4.761 1.827 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.759 -4.616 2.322 1.00 0.00 H new ATOM 254 N LEU X 17 -1.711 0.574 1.004 1.00 0.00 N ATOM 255 CA LEU X 17 -2.341 1.750 1.694 1.00 0.00 C ATOM 256 C LEU X 17 -3.059 2.600 0.633 1.00 0.00 C ATOM 257 O LEU X 17 -4.063 3.226 0.904 1.00 0.00 O ATOM 258 CB LEU X 17 -1.209 2.516 2.418 1.00 0.00 C ATOM 259 CG LEU X 17 -0.377 3.379 1.451 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.713 4.861 1.631 1.00 0.00 C ATOM 261 CD2 LEU X 17 1.116 3.184 1.723 1.00 0.00 C ATOM 0 H LEU X 17 -0.691 0.574 0.997 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.086 1.461 2.436 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -1.640 3.153 3.191 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.555 1.804 2.921 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.615 3.070 0.433 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.116 5.456 0.940 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.772 5.021 1.427 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.491 5.163 2.655 1.00 0.00 H new ATOM 0 HD21 LEU X 17 1.695 3.799 1.034 1.00 0.00 H new ATOM 0 HD22 LEU X 17 1.341 3.479 2.748 1.00 0.00 H new ATOM 0 HD23 LEU X 17 1.378 2.135 1.581 1.00 0.00 H new ATOM 273 N LEU X 18 -2.546 2.586 -0.576 1.00 0.00 N ATOM 274 CA LEU X 18 -3.167 3.342 -1.705 1.00 0.00 C ATOM 275 C LEU X 18 -4.458 2.600 -2.072 1.00 0.00 C ATOM 276 O LEU X 18 -5.501 3.200 -2.262 1.00 0.00 O ATOM 277 CB LEU X 18 -2.128 3.281 -2.841 1.00 0.00 C ATOM 278 CG LEU X 18 -0.990 4.313 -2.665 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.808 5.111 -3.953 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.261 5.310 -1.531 1.00 0.00 C ATOM 0 H LEU X 18 -1.704 2.069 -0.830 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.417 4.379 -1.482 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.701 2.279 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.627 3.456 -3.794 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.095 3.743 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.005 5.836 -3.821 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.555 4.433 -4.768 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -1.734 5.635 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.428 6.009 -1.455 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.179 5.860 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.369 4.770 -0.590 1.00 0.00 H new ATOM 292 N LEU X 19 -4.379 1.286 -2.138 1.00 0.00 N ATOM 293 CA LEU X 19 -5.579 0.450 -2.453 1.00 0.00 C ATOM 294 C LEU X 19 -6.604 0.650 -1.329 1.00 0.00 C ATOM 295 O LEU X 19 -7.794 0.716 -1.567 1.00 0.00 O ATOM 296 CB LEU X 19 -5.087 -1.009 -2.489 1.00 0.00 C ATOM 297 CG LEU X 19 -5.374 -1.654 -3.854 1.00 0.00 C ATOM 298 CD1 LEU X 19 -6.869 -1.574 -4.180 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.569 -0.937 -4.943 1.00 0.00 C ATOM 0 H LEU X 19 -3.521 0.756 -1.984 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.046 0.716 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.017 -1.041 -2.286 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.578 -1.581 -1.702 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.080 -2.703 -3.815 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.055 -2.035 -5.150 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.437 -2.100 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.180 -0.530 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -4.775 -1.397 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.854 0.115 -4.973 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -3.505 -1.018 -4.722 1.00 0.00 H new ATOM 311 N LEU X 20 -6.121 0.759 -0.112 1.00 0.00 N ATOM 312 CA LEU X 20 -7.004 0.974 1.078 1.00 0.00 C ATOM 313 C LEU X 20 -7.592 2.390 1.023 1.00 0.00 C ATOM 314 O LEU X 20 -8.770 2.579 1.263 1.00 0.00 O ATOM 315 CB LEU X 20 -6.084 0.812 2.299 1.00 0.00 C ATOM 316 CG LEU X 20 -6.249 -0.584 2.905 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.100 -0.859 3.879 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.580 -0.665 3.660 1.00 0.00 C ATOM 0 H LEU X 20 -5.127 0.706 0.109 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.839 0.275 1.116 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.046 0.968 2.005 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.321 1.570 3.045 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.238 -1.325 2.106 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.218 -1.853 4.310 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.151 -0.805 3.346 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.112 -0.115 4.675 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.694 -1.660 4.090 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.592 0.078 4.457 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.402 -0.471 2.971 1.00 0.00 H new ATOM 330 N LEU X 21 -6.777 3.374 0.698 1.00 0.00 N ATOM 331 CA LEU X 21 -7.257 4.793 0.604 1.00 0.00 C ATOM 332 C LEU X 21 -8.385 4.892 -0.428 1.00 0.00 C ATOM 333 O LEU X 21 -9.364 5.584 -0.222 1.00 0.00 O ATOM 334 CB LEU X 21 -6.036 5.612 0.163 1.00 0.00 C ATOM 335 CG LEU X 21 -6.377 7.108 0.133 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.262 7.907 0.813 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.516 7.573 -1.321 1.00 0.00 C ATOM 0 H LEU X 21 -5.786 3.249 0.492 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.656 5.159 1.550 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.206 5.436 0.847 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.710 5.287 -0.825 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.316 7.271 0.662 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.509 8.968 0.789 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.160 7.581 1.848 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.322 7.741 0.286 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.758 8.636 -1.342 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.577 7.405 -1.848 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.312 7.010 -1.809 1.00 0.00 H new ATOM 349 N ALA X 22 -8.244 4.193 -1.523 1.00 0.00 N ATOM 350 CA ALA X 22 -9.291 4.208 -2.591 1.00 0.00 C ATOM 351 C ALA X 22 -10.067 2.877 -2.579 1.00 0.00 C ATOM 352 O ALA X 22 -10.415 2.345 -3.619 1.00 0.00 O ATOM 353 CB ALA X 22 -8.515 4.396 -3.900 1.00 0.00 C ATOM 0 H ALA X 22 -7.437 3.604 -1.727 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.029 4.998 -2.452 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.213 4.418 -4.737 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.962 5.335 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.817 3.569 -4.031 1.00 0.00 H new