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 8.651 -4.677 2.533 1.00 0.00 N ATOM 125 CA ALA X 9 7.791 -4.145 3.640 1.00 0.00 C ATOM 126 C ALA X 9 7.705 -2.605 3.581 1.00 0.00 C ATOM 127 O ALA X 9 7.166 -1.983 4.475 1.00 0.00 O ATOM 128 CB ALA X 9 8.456 -4.607 4.941 1.00 0.00 C ATOM 0 HA ALA X 9 6.768 -4.512 3.562 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.876 -4.251 5.792 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.499 -5.696 4.961 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.467 -4.203 4.996 1.00 0.00 H new ATOM 134 N LEU X 10 8.221 -1.992 2.537 1.00 0.00 N ATOM 135 CA LEU X 10 8.174 -0.504 2.391 1.00 0.00 C ATOM 136 C LEU X 10 7.601 -0.180 1.007 1.00 0.00 C ATOM 137 O LEU X 10 6.584 0.472 0.880 1.00 0.00 O ATOM 138 CB LEU X 10 9.632 -0.036 2.501 1.00 0.00 C ATOM 139 CG LEU X 10 9.696 1.351 3.151 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.155 1.718 3.422 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.082 2.397 2.211 1.00 0.00 C ATOM 0 H LEU X 10 8.682 -2.475 1.766 1.00 0.00 H new ATOM 0 HA LEU X 10 7.553 -0.015 3.141 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.207 -0.749 3.092 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.086 -0.003 1.511 1.00 0.00 H new ATOM 0 HG LEU X 10 9.138 1.332 4.087 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.202 2.704 3.884 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.597 0.981 4.093 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.708 1.731 2.482 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.131 3.380 2.679 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.637 2.414 1.273 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.041 2.141 2.012 1.00 0.00 H new ATOM 153 N TYR X 11 8.258 -0.658 -0.023 1.00 0.00 N ATOM 154 CA TYR X 11 7.793 -0.424 -1.425 1.00 0.00 C ATOM 155 C TYR X 11 6.638 -1.374 -1.766 1.00 0.00 C ATOM 156 O TYR X 11 5.814 -1.069 -2.604 1.00 0.00 O ATOM 157 CB TYR X 11 9.011 -0.707 -2.316 1.00 0.00 C ATOM 158 CG TYR X 11 9.580 0.593 -2.830 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.394 1.371 -1.997 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.300 1.022 -4.133 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.925 2.577 -2.464 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.832 2.229 -4.601 1.00 0.00 C ATOM 163 CZ TYR X 11 10.645 3.006 -3.766 1.00 0.00 C ATOM 164 OH TYR X 11 11.169 4.195 -4.229 1.00 0.00 O ATOM 0 H TYR X 11 9.112 -1.210 0.052 1.00 0.00 H new ATOM 0 HA TYR X 11 7.422 0.591 -1.568 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.769 -1.248 -1.750 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.722 -1.344 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.612 1.039 -0.993 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.674 0.422 -4.777 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.551 3.177 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.616 2.561 -5.606 1.00 0.00 H new ATOM 0 HH TYR X 11 10.878 4.343 -5.153 1.00 0.00 H new ATOM 174 N GLY X 12 6.577 -2.514 -1.118 1.00 0.00 N ATOM 175 CA GLY X 12 5.483 -3.497 -1.380 1.00 0.00 C ATOM 176 C GLY X 12 4.207 -3.060 -0.652 1.00 0.00 C ATOM 177 O GLY X 12 3.116 -3.261 -1.147 1.00 0.00 O ATOM 0 H GLY X 12 7.250 -2.806 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.295 -3.569 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.784 -4.489 -1.042 1.00 0.00 H new ATOM 181 N VAL X 13 4.337 -2.466 0.514 1.00 0.00 N ATOM 182 CA VAL X 13 3.125 -2.011 1.280 1.00 0.00 C ATOM 183 C VAL X 13 2.611 -0.650 0.775 1.00 0.00 C ATOM 184 O VAL X 13 1.493 -0.273 1.065 1.00 0.00 O ATOM 185 CB VAL X 13 3.534 -1.928 2.765 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.034 -3.290 3.259 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.643 -0.886 2.976 1.00 0.00 C ATOM 0 H VAL X 13 5.230 -2.276 0.969 1.00 0.00 H new ATOM 0 HA VAL X 13 2.306 -2.717 1.141 1.00 0.00 H new ATOM 0 HB VAL X 13 2.652 -1.630 3.332 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.319 -3.214 4.308 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.241 -4.030 3.151 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.899 -3.596 2.670 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.911 -0.849 4.032 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.519 -1.162 2.389 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.287 0.094 2.658 1.00 0.00 H new ATOM 197 N TRP X 14 3.414 0.079 0.030 1.00 0.00 N ATOM 198 CA TRP X 14 2.989 1.419 -0.500 1.00 0.00 C ATOM 199 C TRP X 14 1.731 1.321 -1.390 1.00 0.00 C ATOM 200 O TRP X 14 0.773 2.033 -1.144 1.00 0.00 O ATOM 201 CB TRP X 14 4.190 1.951 -1.298 1.00 0.00 C ATOM 202 CG TRP X 14 3.948 3.356 -1.772 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.446 3.863 -2.923 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.176 4.436 -1.153 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.034 5.174 -3.054 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.251 5.575 -1.992 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.428 4.543 0.035 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.609 6.771 -1.663 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.782 5.742 0.367 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.871 6.854 -0.480 1.00 0.00 C ATOM 0 H TRP X 14 4.358 -0.202 -0.236 1.00 0.00 H new ATOM 0 HA TRP X 14 2.715 2.088 0.316 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.084 1.923 -0.676 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.377 1.303 -2.154 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.066 3.328 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.279 5.774 -3.842 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.351 3.693 0.697 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.683 7.626 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.212 5.809 1.282 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.370 7.774 -0.219 1.00 0.00 H new ATOM 221 N PRO X 15 1.754 0.459 -2.391 1.00 0.00 N ATOM 222 CA PRO X 15 0.577 0.315 -3.296 1.00 0.00 C ATOM 223 C PRO X 15 -0.619 -0.302 -2.557 1.00 0.00 C ATOM 224 O PRO X 15 -1.750 0.037 -2.849 1.00 0.00 O ATOM 225 CB PRO X 15 1.090 -0.581 -4.424 1.00 0.00 C ATOM 226 CG PRO X 15 2.218 -1.346 -3.821 1.00 0.00 C ATOM 227 CD PRO X 15 2.842 -0.454 -2.783 1.00 0.00 C ATOM 0 HA PRO X 15 0.207 1.269 -3.671 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.308 -1.249 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.424 0.010 -5.277 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.860 -2.272 -3.371 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.948 -1.623 -4.582 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.206 -1.028 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.694 0.092 -3.187 1.00 0.00 H new ATOM 235 N LEU X 16 -0.387 -1.183 -1.605 1.00 0.00 N ATOM 236 CA LEU X 16 -1.527 -1.800 -0.849 1.00 0.00 C ATOM 237 C LEU X 16 -2.234 -0.723 -0.028 1.00 0.00 C ATOM 238 O LEU X 16 -3.446 -0.680 0.019 1.00 0.00 O ATOM 239 CB LEU X 16 -0.922 -2.887 0.048 1.00 0.00 C ATOM 240 CG LEU X 16 -1.064 -4.251 -0.633 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.161 -4.515 -1.513 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.174 -5.349 0.431 1.00 0.00 C ATOM 0 H LEU X 16 0.540 -1.499 -1.321 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.271 -2.238 -1.514 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.129 -2.672 0.239 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.426 -2.897 1.015 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.962 -4.253 -1.250 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.059 -5.486 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.238 -3.737 -2.273 1.00 0.00 H new ATOM 0 HD13 LEU X 16 1.060 -4.510 -0.896 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.275 -6.319 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.278 -5.346 1.051 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.048 -5.164 1.056 1.00 0.00 H new ATOM 254 N LEU X 17 -1.479 0.152 0.593 1.00 0.00 N ATOM 255 CA LEU X 17 -2.093 1.258 1.398 1.00 0.00 C ATOM 256 C LEU X 17 -2.841 2.184 0.435 1.00 0.00 C ATOM 257 O LEU X 17 -3.910 2.670 0.741 1.00 0.00 O ATOM 258 CB LEU X 17 -0.936 1.993 2.088 1.00 0.00 C ATOM 259 CG LEU X 17 -0.564 1.289 3.398 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.800 1.792 3.880 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.619 1.595 4.466 1.00 0.00 C ATOM 0 H LEU X 17 -0.459 0.148 0.577 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.798 0.896 2.146 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.071 2.025 1.426 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.221 3.025 2.290 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.520 0.213 3.227 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.064 1.291 4.811 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.555 1.575 3.125 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.753 2.868 4.047 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.352 1.093 5.396 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.665 2.671 4.635 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.592 1.239 4.128 1.00 0.00 H new ATOM 273 N LEU X 18 -2.283 2.399 -0.733 1.00 0.00 N ATOM 274 CA LEU X 18 -2.941 3.262 -1.764 1.00 0.00 C ATOM 275 C LEU X 18 -4.241 2.561 -2.185 1.00 0.00 C ATOM 276 O LEU X 18 -5.274 3.189 -2.333 1.00 0.00 O ATOM 277 CB LEU X 18 -1.948 3.348 -2.933 1.00 0.00 C ATOM 278 CG LEU X 18 -1.513 4.800 -3.148 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.666 5.272 -1.963 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.679 4.893 -4.429 1.00 0.00 C ATOM 0 H LEU X 18 -1.386 2.007 -1.019 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.186 4.263 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.077 2.726 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.409 2.960 -3.841 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.398 5.430 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.360 6.306 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.253 5.205 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.219 4.642 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.367 5.926 -4.586 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.202 4.258 -4.336 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.277 4.562 -5.278 1.00 0.00 H new ATOM 292 N LEU X 19 -4.181 1.253 -2.349 1.00 0.00 N ATOM 293 CA LEU X 19 -5.395 0.468 -2.732 1.00 0.00 C ATOM 294 C LEU X 19 -6.396 0.548 -1.574 1.00 0.00 C ATOM 295 O LEU X 19 -7.579 0.723 -1.779 1.00 0.00 O ATOM 296 CB LEU X 19 -4.912 -0.977 -2.944 1.00 0.00 C ATOM 297 CG LEU X 19 -5.378 -1.488 -4.311 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.303 -1.197 -5.361 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.622 -2.999 -4.235 1.00 0.00 C ATOM 0 H LEU X 19 -3.334 0.698 -2.232 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.882 0.841 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.825 -1.019 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.301 -1.619 -2.154 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.303 -0.983 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.636 -1.561 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.130 -0.122 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.377 -1.700 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.954 -3.363 -5.207 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.697 -3.503 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.389 -3.207 -3.489 1.00 0.00 H new ATOM 311 N LEU X 20 -5.896 0.435 -0.365 1.00 0.00 N ATOM 312 CA LEU X 20 -6.754 0.512 0.863 1.00 0.00 C ATOM 313 C LEU X 20 -7.357 1.920 0.983 1.00 0.00 C ATOM 314 O LEU X 20 -8.528 2.070 1.277 1.00 0.00 O ATOM 315 CB LEU X 20 -5.805 0.228 2.039 1.00 0.00 C ATOM 316 CG LEU X 20 -6.019 -1.194 2.564 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.821 -1.608 3.422 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.290 -1.244 3.415 1.00 0.00 C ATOM 0 H LEU X 20 -4.905 0.289 -0.174 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.583 -0.196 0.838 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.771 0.353 1.719 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.980 0.948 2.838 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.119 -1.877 1.720 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.974 -2.620 3.796 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.913 -1.577 2.819 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.722 -0.922 4.263 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.439 -2.258 3.787 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.191 -0.559 4.257 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.146 -0.951 2.808 1.00 0.00 H new ATOM 330 N LEU X 21 -6.560 2.942 0.748 1.00 0.00 N ATOM 331 CA LEU X 21 -7.053 4.356 0.831 1.00 0.00 C ATOM 332 C LEU X 21 -8.152 4.592 -0.211 1.00 0.00 C ATOM 333 O LEU X 21 -9.110 5.300 0.039 1.00 0.00 O ATOM 334 CB LEU X 21 -5.831 5.238 0.542 1.00 0.00 C ATOM 335 CG LEU X 21 -6.126 6.692 0.934 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.875 7.322 1.551 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.530 7.489 -0.312 1.00 0.00 C ATOM 0 H LEU X 21 -5.575 2.852 0.499 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.484 4.582 1.806 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.968 4.871 1.098 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.575 5.183 -0.516 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.940 6.710 1.659 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.087 8.355 1.829 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.585 6.760 2.439 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.062 7.301 0.826 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.739 8.521 -0.032 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.717 7.468 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.422 7.045 -0.754 1.00 0.00 H new ATOM 349 N ALA X 22 -8.011 3.996 -1.366 1.00 0.00 N ATOM 350 CA ALA X 22 -9.028 4.155 -2.450 1.00 0.00 C ATOM 351 C ALA X 22 -9.913 2.897 -2.536 1.00 0.00 C ATOM 352 O ALA X 22 -10.272 2.463 -3.616 1.00 0.00 O ATOM 353 CB ALA X 22 -8.208 4.350 -3.730 1.00 0.00 C ATOM 0 H ALA X 22 -7.222 3.396 -1.608 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.703 4.993 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.881 4.475 -4.578 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.582 5.237 -3.630 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.576 3.477 -3.894 1.00 0.00 H new