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 9.005 -5.359 1.451 1.00 0.00 N ATOM 125 CA ALA X 9 7.787 -5.241 2.316 1.00 0.00 C ATOM 126 C ALA X 9 7.273 -3.796 2.286 1.00 0.00 C ATOM 127 O ALA X 9 6.081 -3.560 2.238 1.00 0.00 O ATOM 128 CB ALA X 9 8.230 -5.639 3.728 1.00 0.00 C ATOM 0 HA ALA X 9 6.974 -5.881 1.972 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.381 -5.573 4.408 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.606 -6.662 3.716 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.018 -4.966 4.065 1.00 0.00 H new ATOM 134 N LEU X 10 8.176 -2.842 2.301 1.00 0.00 N ATOM 135 CA LEU X 10 7.785 -1.393 2.262 1.00 0.00 C ATOM 136 C LEU X 10 7.009 -1.114 0.967 1.00 0.00 C ATOM 137 O LEU X 10 5.912 -0.587 0.992 1.00 0.00 O ATOM 138 CB LEU X 10 9.103 -0.603 2.274 1.00 0.00 C ATOM 139 CG LEU X 10 8.942 0.670 3.111 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.317 1.156 3.576 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.282 1.762 2.263 1.00 0.00 C ATOM 0 H LEU X 10 9.182 -3.008 2.339 1.00 0.00 H new ATOM 0 HA LEU X 10 7.149 -1.114 3.102 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.903 -1.220 2.685 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.391 -0.344 1.255 1.00 0.00 H new ATOM 0 HG LEU X 10 8.318 0.453 3.978 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.201 2.062 4.171 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.791 0.383 4.181 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.940 1.370 2.708 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.168 2.667 2.860 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.906 1.976 1.395 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.302 1.421 1.930 1.00 0.00 H new ATOM 153 N TYR X 11 7.585 -1.480 -0.155 1.00 0.00 N ATOM 154 CA TYR X 11 6.912 -1.266 -1.478 1.00 0.00 C ATOM 155 C TYR X 11 5.651 -2.137 -1.592 1.00 0.00 C ATOM 156 O TYR X 11 4.734 -1.805 -2.318 1.00 0.00 O ATOM 157 CB TYR X 11 7.944 -1.664 -2.540 1.00 0.00 C ATOM 158 CG TYR X 11 8.774 -0.461 -2.932 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.360 0.361 -3.987 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.960 -0.172 -2.244 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.130 1.472 -4.352 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.730 0.938 -2.611 1.00 0.00 C ATOM 163 CZ TYR X 11 10.316 1.761 -3.666 1.00 0.00 C ATOM 164 OH TYR X 11 11.077 2.854 -4.029 1.00 0.00 O ATOM 0 H TYR X 11 8.502 -1.922 -0.211 1.00 0.00 H new ATOM 0 HA TYR X 11 6.590 -0.232 -1.601 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.591 -2.452 -2.153 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.438 -2.068 -3.417 1.00 0.00 H new ATOM 0 HD1 TYR X 11 7.447 0.138 -4.519 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.280 -0.806 -1.430 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.809 2.107 -5.164 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.644 1.160 -2.080 1.00 0.00 H new ATOM 0 HH TYR X 11 11.866 2.910 -3.450 1.00 0.00 H new ATOM 174 N GLY X 12 5.608 -3.239 -0.881 1.00 0.00 N ATOM 175 CA GLY X 12 4.425 -4.153 -0.919 1.00 0.00 C ATOM 176 C GLY X 12 3.200 -3.462 -0.308 1.00 0.00 C ATOM 177 O GLY X 12 2.104 -3.591 -0.823 1.00 0.00 O ATOM 0 H GLY X 12 6.359 -3.548 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.213 -4.442 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.646 -5.069 -0.370 1.00 0.00 H new ATOM 181 N VAL X 13 3.371 -2.734 0.774 1.00 0.00 N ATOM 182 CA VAL X 13 2.202 -2.034 1.407 1.00 0.00 C ATOM 183 C VAL X 13 1.935 -0.666 0.754 1.00 0.00 C ATOM 184 O VAL X 13 0.924 -0.048 1.031 1.00 0.00 O ATOM 185 CB VAL X 13 2.510 -1.879 2.908 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.680 -3.256 3.557 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.788 -1.057 3.130 1.00 0.00 C ATOM 0 H VAL X 13 4.265 -2.595 1.244 1.00 0.00 H new ATOM 0 HA VAL X 13 1.297 -2.623 1.262 1.00 0.00 H new ATOM 0 HB VAL X 13 1.671 -1.355 3.367 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.897 -3.134 4.618 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.761 -3.830 3.439 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.503 -3.786 3.077 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.980 -0.964 4.199 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.630 -1.558 2.652 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.662 -0.065 2.697 1.00 0.00 H new ATOM 197 N TRP X 14 2.815 -0.192 -0.104 1.00 0.00 N ATOM 198 CA TRP X 14 2.602 1.135 -0.773 1.00 0.00 C ATOM 199 C TRP X 14 1.293 1.126 -1.595 1.00 0.00 C ATOM 200 O TRP X 14 0.457 1.985 -1.387 1.00 0.00 O ATOM 201 CB TRP X 14 3.827 1.367 -1.673 1.00 0.00 C ATOM 202 CG TRP X 14 4.104 2.832 -1.888 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.131 3.290 -2.641 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.405 4.025 -1.392 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.114 4.670 -2.643 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.074 5.171 -1.892 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.277 4.234 -0.573 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.640 6.466 -1.591 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.841 5.531 -0.271 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.519 6.645 -0.778 1.00 0.00 C ATOM 0 H TRP X 14 3.675 -0.671 -0.370 1.00 0.00 H new ATOM 0 HA TRP X 14 2.502 1.938 -0.043 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.701 0.896 -1.223 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.665 0.884 -2.637 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.850 2.673 -3.159 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.790 5.249 -3.141 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.743 3.385 -0.174 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.168 7.322 -1.985 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.975 5.672 0.358 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.176 7.641 -0.541 1.00 0.00 H new ATOM 221 N PRO X 15 1.132 0.166 -2.491 1.00 0.00 N ATOM 222 CA PRO X 15 -0.115 0.096 -3.309 1.00 0.00 C ATOM 223 C PRO X 15 -1.308 -0.284 -2.422 1.00 0.00 C ATOM 224 O PRO X 15 -2.414 0.149 -2.676 1.00 0.00 O ATOM 225 CB PRO X 15 0.187 -0.977 -4.354 1.00 0.00 C ATOM 226 CG PRO X 15 1.235 -1.832 -3.726 1.00 0.00 C ATOM 227 CD PRO X 15 2.051 -0.932 -2.842 1.00 0.00 C ATOM 0 HA PRO X 15 -0.383 1.045 -3.773 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.704 -1.556 -4.596 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.542 -0.535 -5.285 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.782 -2.637 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.861 -2.299 -4.486 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.400 -1.458 -1.953 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.935 -0.560 -3.360 1.00 0.00 H new ATOM 235 N LEU X 16 -1.093 -1.073 -1.384 1.00 0.00 N ATOM 236 CA LEU X 16 -2.217 -1.470 -0.471 1.00 0.00 C ATOM 237 C LEU X 16 -2.809 -0.217 0.177 1.00 0.00 C ATOM 238 O LEU X 16 -4.009 -0.035 0.188 1.00 0.00 O ATOM 239 CB LEU X 16 -1.599 -2.389 0.591 1.00 0.00 C ATOM 240 CG LEU X 16 -1.467 -3.816 0.049 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.500 -4.616 0.929 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.839 -4.495 0.058 1.00 0.00 C ATOM 0 H LEU X 16 -0.182 -1.458 -1.133 1.00 0.00 H new ATOM 0 HA LEU X 16 -3.020 -1.979 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.619 -2.011 0.882 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.220 -2.389 1.487 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.083 -3.779 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.409 -5.630 0.540 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.479 -4.136 0.924 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.881 -4.651 1.950 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.745 -5.510 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -3.222 -4.528 1.078 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -3.528 -3.931 -0.570 1.00 0.00 H new ATOM 254 N LEU X 17 -1.963 0.638 0.693 1.00 0.00 N ATOM 255 CA LEU X 17 -2.434 1.911 1.333 1.00 0.00 C ATOM 256 C LEU X 17 -3.159 2.739 0.269 1.00 0.00 C ATOM 257 O LEU X 17 -4.202 3.312 0.523 1.00 0.00 O ATOM 258 CB LEU X 17 -1.166 2.617 1.831 1.00 0.00 C ATOM 259 CG LEU X 17 -1.533 3.749 2.797 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.628 3.689 4.029 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.344 5.100 2.098 1.00 0.00 C ATOM 0 H LEU X 17 -0.951 0.509 0.700 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.126 1.752 2.160 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.515 1.900 2.331 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.609 3.018 0.985 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.573 3.636 3.103 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.892 4.495 4.714 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.759 2.730 4.530 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.412 3.799 3.722 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.605 5.905 2.785 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.304 5.208 1.791 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.989 5.149 1.220 1.00 0.00 H new ATOM 273 N LEU X 18 -2.614 2.773 -0.922 1.00 0.00 N ATOM 274 CA LEU X 18 -3.253 3.528 -2.046 1.00 0.00 C ATOM 275 C LEU X 18 -4.614 2.874 -2.335 1.00 0.00 C ATOM 276 O LEU X 18 -5.603 3.549 -2.556 1.00 0.00 O ATOM 277 CB LEU X 18 -2.291 3.382 -3.236 1.00 0.00 C ATOM 278 CG LEU X 18 -1.637 4.732 -3.549 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.706 5.144 -2.405 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.819 4.611 -4.838 1.00 0.00 C ATOM 0 H LEU X 18 -1.742 2.304 -1.167 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.425 4.582 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.525 2.642 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.832 3.019 -4.110 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.416 5.485 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.247 6.105 -2.638 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.280 5.230 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.072 4.391 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.352 5.570 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.047 3.853 -4.709 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.475 4.324 -5.660 1.00 0.00 H new ATOM 292 N LEU X 19 -4.653 1.555 -2.308 1.00 0.00 N ATOM 293 CA LEU X 19 -5.928 0.808 -2.551 1.00 0.00 C ATOM 294 C LEU X 19 -6.888 1.072 -1.385 1.00 0.00 C ATOM 295 O LEU X 19 -8.086 1.146 -1.566 1.00 0.00 O ATOM 296 CB LEU X 19 -5.534 -0.677 -2.622 1.00 0.00 C ATOM 297 CG LEU X 19 -5.841 -1.230 -4.018 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.682 -0.909 -4.965 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.025 -2.749 -3.939 1.00 0.00 C ATOM 0 H LEU X 19 -3.843 0.963 -2.125 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.431 1.116 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.473 -0.792 -2.401 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -6.080 -1.244 -1.868 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.755 -0.770 -4.393 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.903 -1.303 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.550 0.171 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.767 -1.366 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.243 -3.141 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.111 -3.207 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.852 -2.981 -3.268 1.00 0.00 H new ATOM 311 N LEU X 20 -6.349 1.224 -0.200 1.00 0.00 N ATOM 312 CA LEU X 20 -7.179 1.501 1.014 1.00 0.00 C ATOM 313 C LEU X 20 -7.679 2.955 0.969 1.00 0.00 C ATOM 314 O LEU X 20 -8.793 3.233 1.364 1.00 0.00 O ATOM 315 CB LEU X 20 -6.245 1.273 2.215 1.00 0.00 C ATOM 316 CG LEU X 20 -6.686 0.050 3.034 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.129 0.222 3.519 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.583 -1.216 2.177 1.00 0.00 C ATOM 0 H LEU X 20 -5.347 1.166 -0.020 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.057 0.859 1.077 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.223 1.130 1.863 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.242 2.158 2.851 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.030 -0.041 3.900 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.425 -0.653 4.097 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.199 1.111 4.145 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.791 0.330 2.660 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.897 -2.079 2.764 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.227 -1.117 1.303 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.551 -1.353 1.853 1.00 0.00 H new ATOM 330 N LEU X 21 -6.868 3.876 0.483 1.00 0.00 N ATOM 331 CA LEU X 21 -7.294 5.314 0.400 1.00 0.00 C ATOM 332 C LEU X 21 -8.595 5.414 -0.408 1.00 0.00 C ATOM 333 O LEU X 21 -9.527 6.096 -0.024 1.00 0.00 O ATOM 334 CB LEU X 21 -6.149 6.048 -0.310 1.00 0.00 C ATOM 335 CG LEU X 21 -6.285 7.559 -0.090 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.505 7.968 1.161 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.720 8.303 -1.304 1.00 0.00 C ATOM 0 H LEU X 21 -5.926 3.689 0.140 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.485 5.749 1.381 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.189 5.700 0.073 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.167 5.823 -1.376 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.337 7.812 0.039 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.603 9.043 1.316 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.903 7.439 2.027 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.453 7.714 1.033 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.816 9.378 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.668 8.047 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.273 8.014 -2.198 1.00 0.00 H new ATOM 349 N ALA X 22 -8.646 4.715 -1.510 1.00 0.00 N ATOM 350 CA ALA X 22 -9.862 4.709 -2.377 1.00 0.00 C ATOM 351 C ALA X 22 -10.394 3.267 -2.447 1.00 0.00 C ATOM 352 O ALA X 22 -10.654 2.737 -3.513 1.00 0.00 O ATOM 353 CB ALA X 22 -9.381 5.205 -3.746 1.00 0.00 C ATOM 0 H ALA X 22 -7.880 4.136 -1.853 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.671 5.339 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.221 5.228 -4.440 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.966 6.208 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.613 4.532 -4.128 1.00 0.00 H new