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 8.845 -5.196 1.910 1.00 0.00 N ATOM 125 CA ALA X 9 7.466 -5.035 2.472 1.00 0.00 C ATOM 126 C ALA X 9 7.105 -3.547 2.515 1.00 0.00 C ATOM 127 O ALA X 9 6.026 -3.151 2.119 1.00 0.00 O ATOM 128 CB ALA X 9 7.518 -5.629 3.883 1.00 0.00 C ATOM 0 HA ALA X 9 6.709 -5.536 1.868 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.537 -5.542 4.351 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.801 -6.680 3.825 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.253 -5.088 4.479 1.00 0.00 H new ATOM 134 N LEU X 10 8.016 -2.729 2.985 1.00 0.00 N ATOM 135 CA LEU X 10 7.771 -1.249 3.063 1.00 0.00 C ATOM 136 C LEU X 10 7.617 -0.670 1.648 1.00 0.00 C ATOM 137 O LEU X 10 6.727 0.118 1.387 1.00 0.00 O ATOM 138 CB LEU X 10 9.008 -0.656 3.754 1.00 0.00 C ATOM 139 CG LEU X 10 8.580 0.265 4.904 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.808 0.654 5.728 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.930 1.534 4.343 1.00 0.00 C ATOM 0 H LEU X 10 8.932 -3.026 3.323 1.00 0.00 H new ATOM 0 HA LEU X 10 6.859 -1.015 3.612 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.640 -1.458 4.136 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.604 -0.097 3.033 1.00 0.00 H new ATOM 0 HG LEU X 10 7.862 -0.261 5.533 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.505 1.308 6.545 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.272 -0.244 6.135 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.523 1.175 5.092 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.629 2.183 5.166 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.645 2.059 3.709 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.053 1.264 3.754 1.00 0.00 H new ATOM 153 N TYR X 11 8.478 -1.072 0.741 1.00 0.00 N ATOM 154 CA TYR X 11 8.402 -0.569 -0.669 1.00 0.00 C ATOM 155 C TYR X 11 7.415 -1.403 -1.513 1.00 0.00 C ATOM 156 O TYR X 11 7.373 -1.263 -2.721 1.00 0.00 O ATOM 157 CB TYR X 11 9.831 -0.690 -1.219 1.00 0.00 C ATOM 158 CG TYR X 11 10.668 0.463 -0.713 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.678 1.680 -1.405 1.00 0.00 C ATOM 160 CD2 TYR X 11 11.435 0.315 0.451 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.453 2.747 -0.935 1.00 0.00 C ATOM 162 CE2 TYR X 11 12.208 1.381 0.921 1.00 0.00 C ATOM 163 CZ TYR X 11 12.218 2.597 0.228 1.00 0.00 C ATOM 164 OH TYR X 11 12.981 3.648 0.693 1.00 0.00 O ATOM 0 H TYR X 11 9.235 -1.732 0.919 1.00 0.00 H new ATOM 0 HA TYR X 11 8.035 0.457 -0.707 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.272 -1.637 -0.908 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.813 -0.689 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.088 1.796 -2.302 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.429 -0.624 0.985 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.461 3.686 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.797 1.266 1.819 1.00 0.00 H new ATOM 0 HH TYR X 11 13.449 3.376 1.510 1.00 0.00 H new ATOM 174 N GLY X 12 6.624 -2.255 -0.894 1.00 0.00 N ATOM 175 CA GLY X 12 5.639 -3.090 -1.648 1.00 0.00 C ATOM 176 C GLY X 12 4.193 -2.757 -1.234 1.00 0.00 C ATOM 177 O GLY X 12 3.262 -3.253 -1.841 1.00 0.00 O ATOM 0 H GLY X 12 6.623 -2.405 0.115 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.761 -2.923 -2.718 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.838 -4.146 -1.465 1.00 0.00 H new ATOM 181 N VAL X 13 3.985 -1.932 -0.224 1.00 0.00 N ATOM 182 CA VAL X 13 2.584 -1.585 0.206 1.00 0.00 C ATOM 183 C VAL X 13 2.133 -0.208 -0.322 1.00 0.00 C ATOM 184 O VAL X 13 1.028 0.219 -0.040 1.00 0.00 O ATOM 185 CB VAL X 13 2.574 -1.612 1.746 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.886 -3.025 2.250 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.605 -0.629 2.323 1.00 0.00 C ATOM 0 H VAL X 13 4.724 -1.486 0.319 1.00 0.00 H new ATOM 0 HA VAL X 13 1.879 -2.305 -0.209 1.00 0.00 H new ATOM 0 HB VAL X 13 1.580 -1.313 2.079 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.876 -3.033 3.340 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.134 -3.719 1.875 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.870 -3.329 1.894 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.576 -0.669 3.412 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.602 -0.902 1.976 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.369 0.382 1.991 1.00 0.00 H new ATOM 197 N TRP X 14 2.961 0.481 -1.080 1.00 0.00 N ATOM 198 CA TRP X 14 2.575 1.826 -1.629 1.00 0.00 C ATOM 199 C TRP X 14 1.329 1.713 -2.533 1.00 0.00 C ATOM 200 O TRP X 14 0.368 2.428 -2.315 1.00 0.00 O ATOM 201 CB TRP X 14 3.797 2.325 -2.418 1.00 0.00 C ATOM 202 CG TRP X 14 3.561 3.702 -2.971 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.083 4.152 -4.135 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.768 4.807 -2.429 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.667 5.452 -4.344 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.856 5.902 -3.323 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.991 4.968 -1.267 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.200 7.109 -3.072 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.330 6.179 -1.013 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.432 7.247 -1.913 1.00 0.00 C ATOM 0 H TRP X 14 3.895 0.166 -1.343 1.00 0.00 H new ATOM 0 HA TRP X 14 2.310 2.523 -0.834 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.673 2.336 -1.769 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.013 1.635 -3.233 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.723 3.585 -4.795 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.928 6.012 -5.156 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.903 4.152 -0.565 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.286 7.930 -3.769 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.738 6.288 -0.116 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.918 8.175 -1.712 1.00 0.00 H new ATOM 221 N PRO X 15 1.368 0.822 -3.512 1.00 0.00 N ATOM 222 CA PRO X 15 0.200 0.648 -4.422 1.00 0.00 C ATOM 223 C PRO X 15 -0.973 0.002 -3.667 1.00 0.00 C ATOM 224 O PRO X 15 -2.114 0.196 -4.037 1.00 0.00 O ATOM 225 CB PRO X 15 0.734 -0.248 -5.538 1.00 0.00 C ATOM 226 CG PRO X 15 1.872 -0.991 -4.926 1.00 0.00 C ATOM 227 CD PRO X 15 2.464 -0.097 -3.871 1.00 0.00 C ATOM 0 HA PRO X 15 -0.190 1.587 -4.813 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.035 -0.931 -5.898 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.062 0.341 -6.394 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.530 -1.929 -4.489 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.617 -1.244 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.801 -0.670 -3.007 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.330 0.446 -4.250 1.00 0.00 H new ATOM 235 N LEU X 16 -0.708 -0.746 -2.613 1.00 0.00 N ATOM 236 CA LEU X 16 -1.815 -1.386 -1.831 1.00 0.00 C ATOM 237 C LEU X 16 -2.651 -0.287 -1.178 1.00 0.00 C ATOM 238 O LEU X 16 -3.863 -0.313 -1.236 1.00 0.00 O ATOM 239 CB LEU X 16 -1.144 -2.270 -0.769 1.00 0.00 C ATOM 240 CG LEU X 16 -1.857 -3.627 -0.647 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.345 -3.422 -0.335 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.714 -4.413 -1.955 1.00 0.00 C ATOM 0 H LEU X 16 0.231 -0.938 -2.264 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.475 -1.986 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.098 -2.428 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.158 -1.760 0.194 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.397 -4.188 0.166 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.836 -4.391 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.448 -2.881 0.605 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.809 -2.848 -1.137 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.222 -5.373 -1.860 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.161 -3.845 -2.771 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -0.658 -4.581 -2.165 1.00 0.00 H new ATOM 254 N LEU X 17 -2.000 0.677 -0.579 1.00 0.00 N ATOM 255 CA LEU X 17 -2.735 1.810 0.069 1.00 0.00 C ATOM 256 C LEU X 17 -3.469 2.595 -1.022 1.00 0.00 C ATOM 257 O LEU X 17 -4.579 3.048 -0.829 1.00 0.00 O ATOM 258 CB LEU X 17 -1.671 2.672 0.754 1.00 0.00 C ATOM 259 CG LEU X 17 -2.318 3.499 1.868 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.296 2.704 3.175 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.538 4.804 2.052 1.00 0.00 C ATOM 0 H LEU X 17 -0.984 0.730 -0.509 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.473 1.476 0.798 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.886 2.038 1.167 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.199 3.331 0.026 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.350 3.725 1.599 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.757 3.294 3.967 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.851 1.775 3.045 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.265 2.476 3.445 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.998 5.394 2.845 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.506 4.577 2.320 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.554 5.372 1.122 1.00 0.00 H new ATOM 273 N LEU X 18 -2.849 2.727 -2.171 1.00 0.00 N ATOM 274 CA LEU X 18 -3.484 3.448 -3.317 1.00 0.00 C ATOM 275 C LEU X 18 -4.720 2.640 -3.738 1.00 0.00 C ATOM 276 O LEU X 18 -5.770 3.193 -4.007 1.00 0.00 O ATOM 277 CB LEU X 18 -2.423 3.485 -4.427 1.00 0.00 C ATOM 278 CG LEU X 18 -1.855 4.903 -4.551 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.969 5.218 -3.342 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.016 5.010 -5.827 1.00 0.00 C ATOM 0 H LEU X 18 -1.917 2.360 -2.364 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.804 4.463 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.622 2.780 -4.202 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.863 3.175 -5.375 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.681 5.613 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.569 6.227 -3.437 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.560 5.147 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.146 4.504 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.613 6.019 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.195 4.294 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.642 4.794 -6.693 1.00 0.00 H new ATOM 292 N LEU X 19 -4.591 1.326 -3.765 1.00 0.00 N ATOM 293 CA LEU X 19 -5.740 0.442 -4.129 1.00 0.00 C ATOM 294 C LEU X 19 -6.787 0.566 -3.019 1.00 0.00 C ATOM 295 O LEU X 19 -7.969 0.671 -3.277 1.00 0.00 O ATOM 296 CB LEU X 19 -5.170 -0.983 -4.196 1.00 0.00 C ATOM 297 CG LEU X 19 -5.628 -1.673 -5.485 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.728 -1.246 -6.647 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.537 -3.192 -5.307 1.00 0.00 C ATOM 0 H LEU X 19 -3.726 0.831 -3.547 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.208 0.704 -5.078 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.081 -0.950 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.501 -1.556 -3.330 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.658 -1.388 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.057 -1.739 -7.562 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.788 -0.165 -6.775 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.698 -1.530 -6.432 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.862 -3.686 -6.223 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.506 -3.472 -5.090 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.178 -3.501 -4.481 1.00 0.00 H new ATOM 311 N LEU X 20 -6.329 0.570 -1.786 1.00 0.00 N ATOM 312 CA LEU X 20 -7.236 0.704 -0.601 1.00 0.00 C ATOM 313 C LEU X 20 -7.963 2.054 -0.681 1.00 0.00 C ATOM 314 O LEU X 20 -9.149 2.138 -0.425 1.00 0.00 O ATOM 315 CB LEU X 20 -6.318 0.649 0.629 1.00 0.00 C ATOM 316 CG LEU X 20 -6.349 -0.753 1.246 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.182 -0.907 2.224 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.670 -0.956 1.994 1.00 0.00 C ATOM 0 H LEU X 20 -5.341 0.484 -1.549 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.993 -0.079 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.298 0.907 0.343 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.639 1.386 1.365 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.262 -1.498 0.455 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.204 -1.905 2.663 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.241 -0.765 1.693 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.269 -0.161 3.014 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.690 -1.954 2.432 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.759 -0.211 2.784 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.502 -0.848 1.298 1.00 0.00 H new ATOM 330 N LEU X 21 -7.250 3.102 -1.051 1.00 0.00 N ATOM 331 CA LEU X 21 -7.870 4.461 -1.176 1.00 0.00 C ATOM 332 C LEU X 21 -8.981 4.403 -2.231 1.00 0.00 C ATOM 333 O LEU X 21 -10.028 5.004 -2.080 1.00 0.00 O ATOM 334 CB LEU X 21 -6.726 5.395 -1.615 1.00 0.00 C ATOM 335 CG LEU X 21 -7.027 6.868 -1.287 1.00 0.00 C ATOM 336 CD1 LEU X 21 -8.131 7.405 -2.200 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.461 7.015 0.178 1.00 0.00 C ATOM 0 H LEU X 21 -6.255 3.068 -1.273 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.320 4.814 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.802 5.095 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.562 5.288 -2.687 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.116 7.443 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.331 8.448 -1.954 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.811 7.332 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.038 6.818 -2.058 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.670 8.063 0.392 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -8.359 6.423 0.352 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.662 6.663 0.831 1.00 0.00 H new ATOM 349 N ALA X 22 -8.751 3.659 -3.284 1.00 0.00 N ATOM 350 CA ALA X 22 -9.770 3.510 -4.367 1.00 0.00 C ATOM 351 C ALA X 22 -10.622 2.249 -4.111 1.00 0.00 C ATOM 352 O ALA X 22 -11.101 1.621 -5.038 1.00 0.00 O ATOM 353 CB ALA X 22 -8.954 3.375 -5.657 1.00 0.00 C ATOM 0 H ALA X 22 -7.887 3.141 -3.441 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.461 4.351 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.630 3.261 -6.505 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.344 4.267 -5.797 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.307 2.500 -5.588 1.00 0.00 H new