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 8.610 -5.361 1.767 1.00 0.00 N ATOM 125 CA ALA X 9 7.323 -5.143 2.502 1.00 0.00 C ATOM 126 C ALA X 9 6.848 -3.704 2.273 1.00 0.00 C ATOM 127 O ALA X 9 5.679 -3.456 2.047 1.00 0.00 O ATOM 128 CB ALA X 9 7.632 -5.388 3.983 1.00 0.00 C ATOM 0 HA ALA X 9 6.532 -5.810 2.158 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.727 -5.243 4.572 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.992 -6.408 4.116 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.398 -4.687 4.316 1.00 0.00 H new ATOM 134 N LEU X 10 7.765 -2.768 2.323 1.00 0.00 N ATOM 135 CA LEU X 10 7.425 -1.323 2.105 1.00 0.00 C ATOM 136 C LEU X 10 6.823 -1.137 0.705 1.00 0.00 C ATOM 137 O LEU X 10 5.748 -0.588 0.557 1.00 0.00 O ATOM 138 CB LEU X 10 8.755 -0.561 2.215 1.00 0.00 C ATOM 139 CG LEU X 10 8.570 0.685 3.084 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.923 1.114 3.654 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.991 1.819 2.232 1.00 0.00 C ATOM 0 H LEU X 10 8.752 -2.946 2.509 1.00 0.00 H new ATOM 0 HA LEU X 10 6.695 -0.962 2.830 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.519 -1.207 2.647 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.103 -0.275 1.223 1.00 0.00 H new ATOM 0 HG LEU X 10 7.886 0.460 3.903 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.792 2.002 4.273 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.335 0.307 4.259 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.607 1.340 2.836 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.859 2.707 2.850 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.675 2.045 1.414 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.027 1.513 1.825 1.00 0.00 H new ATOM 153 N TYR X 11 7.516 -1.602 -0.309 1.00 0.00 N ATOM 154 CA TYR X 11 7.010 -1.474 -1.716 1.00 0.00 C ATOM 155 C TYR X 11 5.736 -2.307 -1.927 1.00 0.00 C ATOM 156 O TYR X 11 4.926 -1.996 -2.779 1.00 0.00 O ATOM 157 CB TYR X 11 8.150 -1.978 -2.609 1.00 0.00 C ATOM 158 CG TYR X 11 9.081 -0.834 -2.940 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.805 0.006 -4.026 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.222 -0.611 -2.158 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.669 1.066 -4.328 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.085 0.447 -2.460 1.00 0.00 C ATOM 163 CZ TYR X 11 10.810 1.286 -3.546 1.00 0.00 C ATOM 164 OH TYR X 11 11.661 2.331 -3.846 1.00 0.00 O ATOM 0 H TYR X 11 8.419 -2.069 -0.222 1.00 0.00 H new ATOM 0 HA TYR X 11 6.739 -0.445 -1.951 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.699 -2.771 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.745 -2.407 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR X 11 7.926 -0.164 -4.630 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.435 -1.258 -1.320 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.455 1.714 -5.165 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.964 0.617 -1.855 1.00 0.00 H new ATOM 0 HH TYR X 11 12.402 2.343 -3.205 1.00 0.00 H new ATOM 174 N GLY X 12 5.557 -3.352 -1.157 1.00 0.00 N ATOM 175 CA GLY X 12 4.343 -4.216 -1.291 1.00 0.00 C ATOM 176 C GLY X 12 3.169 -3.654 -0.471 1.00 0.00 C ATOM 177 O GLY X 12 2.035 -4.028 -0.700 1.00 0.00 O ATOM 0 H GLY X 12 6.210 -3.647 -0.431 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.057 -4.286 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.574 -5.227 -0.955 1.00 0.00 H new ATOM 181 N VAL X 13 3.419 -2.772 0.476 1.00 0.00 N ATOM 182 CA VAL X 13 2.311 -2.197 1.307 1.00 0.00 C ATOM 183 C VAL X 13 1.997 -0.746 0.904 1.00 0.00 C ATOM 184 O VAL X 13 0.875 -0.302 1.057 1.00 0.00 O ATOM 185 CB VAL X 13 2.809 -2.287 2.760 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.920 -1.459 3.696 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.781 -3.749 3.219 1.00 0.00 C ATOM 0 H VAL X 13 4.350 -2.426 0.708 1.00 0.00 H new ATOM 0 HA VAL X 13 1.377 -2.742 1.168 1.00 0.00 H new ATOM 0 HB VAL X 13 3.825 -1.895 2.798 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.293 -1.539 4.717 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.937 -0.415 3.384 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.897 -1.834 3.653 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.134 -3.814 4.248 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.761 -4.129 3.160 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.428 -4.345 2.575 1.00 0.00 H new ATOM 197 N TRP X 14 2.964 -0.016 0.399 1.00 0.00 N ATOM 198 CA TRP X 14 2.732 1.413 -0.014 1.00 0.00 C ATOM 199 C TRP X 14 1.553 1.542 -1.002 1.00 0.00 C ATOM 200 O TRP X 14 0.640 2.303 -0.738 1.00 0.00 O ATOM 201 CB TRP X 14 4.049 1.894 -0.646 1.00 0.00 C ATOM 202 CG TRP X 14 3.968 3.345 -1.024 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.582 3.886 -2.099 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.257 4.443 -0.367 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.299 5.237 -2.149 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.486 5.630 -1.106 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.445 4.529 0.780 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.932 6.853 -0.720 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.887 5.754 1.169 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.129 6.915 0.422 1.00 0.00 C ATOM 0 H TRP X 14 3.916 -0.350 0.252 1.00 0.00 H new ATOM 0 HA TRP X 14 2.459 2.025 0.846 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.869 1.743 0.056 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.272 1.296 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.196 3.348 -2.806 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.649 5.868 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.250 3.643 1.365 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.123 7.744 -1.300 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.266 5.804 2.051 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.696 7.856 0.728 1.00 0.00 H new ATOM 221 N PRO X 15 1.591 0.808 -2.100 1.00 0.00 N ATOM 222 CA PRO X 15 0.485 0.879 -3.099 1.00 0.00 C ATOM 223 C PRO X 15 -0.790 0.244 -2.527 1.00 0.00 C ATOM 224 O PRO X 15 -1.881 0.634 -2.892 1.00 0.00 O ATOM 225 CB PRO X 15 1.026 0.104 -4.300 1.00 0.00 C ATOM 226 CG PRO X 15 2.044 -0.825 -3.732 1.00 0.00 C ATOM 227 CD PRO X 15 2.630 -0.146 -2.523 1.00 0.00 C ATOM 0 HA PRO X 15 0.207 1.898 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.231 -0.443 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.470 0.775 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.588 -1.776 -3.457 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.820 -1.043 -4.466 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.855 -0.864 -1.734 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.562 0.364 -2.766 1.00 0.00 H new ATOM 235 N LEU X 16 -0.661 -0.714 -1.631 1.00 0.00 N ATOM 236 CA LEU X 16 -1.868 -1.360 -1.024 1.00 0.00 C ATOM 237 C LEU X 16 -2.611 -0.324 -0.179 1.00 0.00 C ATOM 238 O LEU X 16 -3.821 -0.236 -0.233 1.00 0.00 O ATOM 239 CB LEU X 16 -1.345 -2.525 -0.169 1.00 0.00 C ATOM 240 CG LEU X 16 -1.390 -3.848 -0.950 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.843 -4.257 -1.210 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.660 -3.704 -2.292 1.00 0.00 C ATOM 0 H LEU X 16 0.233 -1.074 -1.296 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.569 -1.732 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.322 -2.319 0.145 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.945 -2.613 0.737 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.896 -4.614 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.863 -5.196 -1.764 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.360 -4.385 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.341 -3.481 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.701 -4.650 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.140 -2.926 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.381 -3.434 -2.113 1.00 0.00 H new ATOM 254 N LEU X 17 -1.886 0.466 0.577 1.00 0.00 N ATOM 255 CA LEU X 17 -2.529 1.527 1.417 1.00 0.00 C ATOM 256 C LEU X 17 -3.189 2.534 0.473 1.00 0.00 C ATOM 257 O LEU X 17 -4.291 2.989 0.712 1.00 0.00 O ATOM 258 CB LEU X 17 -1.403 2.188 2.225 1.00 0.00 C ATOM 259 CG LEU X 17 -1.151 1.408 3.520 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.166 1.871 4.145 1.00 0.00 C ATOM 261 CD2 LEU X 17 -2.293 1.669 4.508 1.00 0.00 C ATOM 0 H LEU X 17 -0.870 0.421 0.649 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.288 1.132 2.093 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.491 2.223 1.630 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.670 3.218 2.459 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.098 0.343 3.294 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.346 1.317 5.066 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.983 1.690 3.447 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.108 2.936 4.368 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.112 1.114 5.428 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.344 2.735 4.732 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -3.236 1.345 4.068 1.00 0.00 H new ATOM 273 N LEU X 18 -2.516 2.852 -0.607 1.00 0.00 N ATOM 274 CA LEU X 18 -3.071 3.804 -1.621 1.00 0.00 C ATOM 275 C LEU X 18 -4.345 3.170 -2.201 1.00 0.00 C ATOM 276 O LEU X 18 -5.354 3.830 -2.375 1.00 0.00 O ATOM 277 CB LEU X 18 -1.971 3.949 -2.686 1.00 0.00 C ATOM 278 CG LEU X 18 -1.321 5.332 -2.581 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.529 5.440 -1.274 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.369 5.538 -3.762 1.00 0.00 C ATOM 0 H LEU X 18 -1.591 2.486 -0.832 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.334 4.782 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.218 3.173 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.396 3.812 -3.681 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.101 6.094 -2.595 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.070 6.426 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.201 5.294 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.248 4.676 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.094 6.522 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.405 4.770 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.927 5.469 -4.696 1.00 0.00 H new ATOM 292 N LEU X 19 -4.292 1.878 -2.471 1.00 0.00 N ATOM 293 CA LEU X 19 -5.482 1.146 -3.011 1.00 0.00 C ATOM 294 C LEU X 19 -6.574 1.146 -1.939 1.00 0.00 C ATOM 295 O LEU X 19 -7.741 1.311 -2.234 1.00 0.00 O ATOM 296 CB LEU X 19 -5.000 -0.284 -3.297 1.00 0.00 C ATOM 297 CG LEU X 19 -5.338 -0.677 -4.738 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.205 -1.527 -5.319 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.636 -1.488 -4.752 1.00 0.00 C ATOM 0 H LEU X 19 -3.463 1.299 -2.337 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.889 1.602 -3.913 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.924 -0.352 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.470 -0.980 -2.602 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.461 0.224 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.448 -1.805 -6.344 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.278 -0.954 -5.309 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.081 -2.428 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.879 -1.769 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.510 -2.388 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.446 -0.886 -4.340 1.00 0.00 H new ATOM 311 N LEU X 20 -6.176 0.974 -0.699 1.00 0.00 N ATOM 312 CA LEU X 20 -7.142 0.967 0.447 1.00 0.00 C ATOM 313 C LEU X 20 -7.840 2.332 0.532 1.00 0.00 C ATOM 314 O LEU X 20 -9.032 2.404 0.768 1.00 0.00 O ATOM 315 CB LEU X 20 -6.294 0.708 1.703 1.00 0.00 C ATOM 316 CG LEU X 20 -6.727 -0.602 2.364 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.693 -1.007 3.417 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.093 -0.414 3.033 1.00 0.00 C ATOM 0 H LEU X 20 -5.202 0.835 -0.429 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.917 0.209 0.334 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.238 0.659 1.436 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.407 1.534 2.405 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.801 -1.383 1.607 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -6.000 -1.940 3.889 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.722 -1.144 2.940 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.619 -0.226 4.173 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.400 -1.348 3.503 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.023 0.367 3.790 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.829 -0.127 2.282 1.00 0.00 H new ATOM 330 N LEU X 21 -7.103 3.405 0.331 1.00 0.00 N ATOM 331 CA LEU X 21 -7.704 4.779 0.382 1.00 0.00 C ATOM 332 C LEU X 21 -8.765 4.929 -0.719 1.00 0.00 C ATOM 333 O LEU X 21 -9.784 5.566 -0.528 1.00 0.00 O ATOM 334 CB LEU X 21 -6.525 5.743 0.160 1.00 0.00 C ATOM 335 CG LEU X 21 -6.875 7.192 0.550 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.706 7.855 -0.553 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.658 7.231 1.869 1.00 0.00 C ATOM 0 H LEU X 21 -6.103 3.385 0.132 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.207 4.982 1.328 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.669 5.408 0.746 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.226 5.713 -0.888 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.940 7.738 0.678 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.945 8.878 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.136 7.865 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.629 7.294 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.893 8.265 2.122 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -8.583 6.665 1.760 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.055 6.791 2.663 1.00 0.00 H new ATOM 349 N ALA X 22 -8.521 4.334 -1.860 1.00 0.00 N ATOM 350 CA ALA X 22 -9.488 4.408 -2.996 1.00 0.00 C ATOM 351 C ALA X 22 -10.149 3.034 -3.202 1.00 0.00 C ATOM 352 O ALA X 22 -10.178 2.506 -4.300 1.00 0.00 O ATOM 353 CB ALA X 22 -8.640 4.818 -4.206 1.00 0.00 C ATOM 0 H ALA X 22 -7.679 3.792 -2.054 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.298 5.117 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.277 4.895 -5.087 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.171 5.782 -4.012 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.869 4.068 -4.381 1.00 0.00 H new