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 9.085 -5.042 1.751 1.00 0.00 N ATOM 125 CA ALA X 9 7.628 -5.068 2.101 1.00 0.00 C ATOM 126 C ALA X 9 7.061 -3.644 2.053 1.00 0.00 C ATOM 127 O ALA X 9 5.949 -3.429 1.619 1.00 0.00 O ATOM 128 CB ALA X 9 7.544 -5.643 3.518 1.00 0.00 C ATOM 0 HA ALA X 9 7.049 -5.672 1.402 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.501 -5.687 3.831 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.969 -6.647 3.529 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.102 -5.005 4.203 1.00 0.00 H new ATOM 134 N LEU X 10 7.837 -2.682 2.488 1.00 0.00 N ATOM 135 CA LEU X 10 7.391 -1.249 2.477 1.00 0.00 C ATOM 136 C LEU X 10 7.154 -0.796 1.030 1.00 0.00 C ATOM 137 O LEU X 10 6.133 -0.214 0.716 1.00 0.00 O ATOM 138 CB LEU X 10 8.549 -0.455 3.097 1.00 0.00 C ATOM 139 CG LEU X 10 8.008 0.666 3.988 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.170 1.328 4.731 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.298 1.718 3.127 1.00 0.00 C ATOM 0 H LEU X 10 8.777 -2.829 2.857 1.00 0.00 H new ATOM 0 HA LEU X 10 6.462 -1.102 3.028 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.183 -1.121 3.683 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.173 -0.033 2.309 1.00 0.00 H new ATOM 0 HG LEU X 10 7.301 0.246 4.703 1.00 0.00 H new ATOM 0 HD11 LEU X 10 8.788 2.127 5.366 1.00 0.00 H new ATOM 0 HD12 LEU X 10 9.678 0.586 5.347 1.00 0.00 H new ATOM 0 HD13 LEU X 10 9.874 1.744 4.010 1.00 0.00 H new ATOM 0 HD21 LEU X 10 6.915 2.513 3.766 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.003 2.137 2.409 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.470 1.252 2.592 1.00 0.00 H new ATOM 153 N TYR X 11 8.095 -1.071 0.156 1.00 0.00 N ATOM 154 CA TYR X 11 7.944 -0.672 -1.280 1.00 0.00 C ATOM 155 C TYR X 11 6.831 -1.492 -1.946 1.00 0.00 C ATOM 156 O TYR X 11 6.125 -1.000 -2.806 1.00 0.00 O ATOM 157 CB TYR X 11 9.303 -0.944 -1.940 1.00 0.00 C ATOM 158 CG TYR X 11 10.106 0.336 -1.989 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.948 0.678 -0.922 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.008 1.181 -3.099 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.691 1.866 -0.969 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.750 2.367 -3.147 1.00 0.00 C ATOM 163 CZ TYR X 11 11.591 2.710 -2.081 1.00 0.00 C ATOM 164 OH TYR X 11 12.322 3.881 -2.130 1.00 0.00 O ATOM 0 H TYR X 11 8.964 -1.557 0.377 1.00 0.00 H new ATOM 0 HA TYR X 11 7.664 0.377 -1.381 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.846 -1.705 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.158 -1.334 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR X 11 11.024 0.027 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.359 0.918 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR X 11 12.340 2.130 -0.147 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.674 3.017 -4.006 1.00 0.00 H new ATOM 0 HH TYR X 11 12.136 4.348 -2.972 1.00 0.00 H new ATOM 174 N GLY X 12 6.674 -2.729 -1.546 1.00 0.00 N ATOM 175 CA GLY X 12 5.613 -3.607 -2.128 1.00 0.00 C ATOM 176 C GLY X 12 4.229 -3.244 -1.564 1.00 0.00 C ATOM 177 O GLY X 12 3.229 -3.428 -2.231 1.00 0.00 O ATOM 0 H GLY X 12 7.246 -3.175 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.606 -3.505 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.838 -4.651 -1.907 1.00 0.00 H new ATOM 181 N VAL X 13 4.160 -2.737 -0.349 1.00 0.00 N ATOM 182 CA VAL X 13 2.838 -2.365 0.261 1.00 0.00 C ATOM 183 C VAL X 13 2.355 -0.966 -0.185 1.00 0.00 C ATOM 184 O VAL X 13 1.286 -0.536 0.211 1.00 0.00 O ATOM 185 CB VAL X 13 3.062 -2.453 1.785 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.720 -1.180 2.334 1.00 0.00 C ATOM 187 CG2 VAL X 13 1.726 -2.667 2.498 1.00 0.00 C ATOM 0 H VAL X 13 4.969 -2.565 0.248 1.00 0.00 H new ATOM 0 HA VAL X 13 2.043 -3.035 -0.066 1.00 0.00 H new ATOM 0 HB VAL X 13 3.728 -3.296 1.970 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.862 -1.279 3.410 1.00 0.00 H new ATOM 0 HG12 VAL X 13 4.687 -1.033 1.852 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.079 -0.322 2.130 1.00 0.00 H new ATOM 0 HG21 VAL X 13 1.893 -2.728 3.573 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.060 -1.832 2.281 1.00 0.00 H new ATOM 0 HG23 VAL X 13 1.271 -3.594 2.148 1.00 0.00 H new ATOM 197 N TRP X 14 3.119 -0.261 -0.997 1.00 0.00 N ATOM 198 CA TRP X 14 2.706 1.105 -1.470 1.00 0.00 C ATOM 199 C TRP X 14 1.349 1.058 -2.209 1.00 0.00 C ATOM 200 O TRP X 14 0.443 1.781 -1.836 1.00 0.00 O ATOM 201 CB TRP X 14 3.837 1.583 -2.398 1.00 0.00 C ATOM 202 CG TRP X 14 3.579 2.976 -2.901 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.963 3.427 -4.118 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.902 4.098 -2.249 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.570 4.744 -4.256 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.914 5.205 -3.135 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.287 4.266 -0.995 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.337 6.428 -2.787 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.707 5.494 -0.644 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.731 6.572 -1.536 1.00 0.00 C ATOM 0 H TRP X 14 4.020 -0.579 -1.355 1.00 0.00 H new ATOM 0 HA TRP X 14 2.562 1.790 -0.634 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.786 1.558 -1.862 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.930 0.900 -3.243 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.492 2.850 -4.862 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.744 5.308 -5.088 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.261 3.443 -0.297 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.359 7.256 -3.479 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.238 5.608 0.322 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.282 7.514 -1.258 1.00 0.00 H new ATOM 221 N PRO X 15 1.236 0.215 -3.222 1.00 0.00 N ATOM 222 CA PRO X 15 -0.044 0.108 -3.981 1.00 0.00 C ATOM 223 C PRO X 15 -1.144 -0.517 -3.107 1.00 0.00 C ATOM 224 O PRO X 15 -2.310 -0.275 -3.339 1.00 0.00 O ATOM 225 CB PRO X 15 0.314 -0.774 -5.179 1.00 0.00 C ATOM 226 CG PRO X 15 1.491 -1.570 -4.729 1.00 0.00 C ATOM 227 CD PRO X 15 2.251 -0.707 -3.758 1.00 0.00 C ATOM 0 HA PRO X 15 -0.443 1.073 -4.293 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.518 -1.421 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.555 -0.172 -6.055 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.172 -2.498 -4.254 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.119 -1.845 -5.576 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.705 -1.303 -2.966 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.058 -0.167 -4.253 1.00 0.00 H new ATOM 235 N LEU X 16 -0.786 -1.304 -2.108 1.00 0.00 N ATOM 236 CA LEU X 16 -1.818 -1.929 -1.215 1.00 0.00 C ATOM 237 C LEU X 16 -2.546 -0.826 -0.446 1.00 0.00 C ATOM 238 O LEU X 16 -3.758 -0.822 -0.369 1.00 0.00 O ATOM 239 CB LEU X 16 -1.063 -2.865 -0.259 1.00 0.00 C ATOM 240 CG LEU X 16 -1.688 -4.266 -0.289 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.704 -5.258 -0.913 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.017 -4.713 1.139 1.00 0.00 C ATOM 0 H LEU X 16 0.179 -1.538 -1.876 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.564 -2.490 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.013 -2.921 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.096 -2.465 0.755 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.601 -4.237 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.152 -6.252 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.469 -4.946 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.211 -5.284 -0.321 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.461 -5.708 1.116 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.103 -4.737 1.732 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.722 -4.012 1.586 1.00 0.00 H new ATOM 254 N LEU X 17 -1.809 0.112 0.097 1.00 0.00 N ATOM 255 CA LEU X 17 -2.441 1.246 0.848 1.00 0.00 C ATOM 256 C LEU X 17 -3.253 2.081 -0.146 1.00 0.00 C ATOM 257 O LEU X 17 -4.313 2.580 0.175 1.00 0.00 O ATOM 258 CB LEU X 17 -1.293 2.062 1.455 1.00 0.00 C ATOM 259 CG LEU X 17 -1.106 1.682 2.928 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.195 0.893 3.097 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.043 2.954 3.779 1.00 0.00 C ATOM 0 H LEU X 17 -0.790 0.142 0.053 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.112 0.909 1.639 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.372 1.877 0.903 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.507 3.127 1.369 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.946 1.067 3.250 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.324 0.625 4.146 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.152 -0.013 2.493 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.037 1.505 2.773 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.910 2.685 4.827 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.204 3.569 3.453 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.970 3.515 3.664 1.00 0.00 H new ATOM 273 N LEU X 18 -2.759 2.203 -1.357 1.00 0.00 N ATOM 274 CA LEU X 18 -3.482 2.970 -2.418 1.00 0.00 C ATOM 275 C LEU X 18 -4.776 2.204 -2.731 1.00 0.00 C ATOM 276 O LEU X 18 -5.831 2.790 -2.877 1.00 0.00 O ATOM 277 CB LEU X 18 -2.538 2.998 -3.631 1.00 0.00 C ATOM 278 CG LEU X 18 -1.913 4.390 -3.772 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.855 4.600 -2.686 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.252 4.516 -5.147 1.00 0.00 C ATOM 0 H LEU X 18 -1.873 1.797 -1.657 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.743 3.988 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.755 2.249 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.088 2.743 -4.537 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.694 5.143 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.415 5.592 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.320 4.513 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.075 3.845 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.807 5.506 -5.248 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.476 3.758 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.002 4.374 -5.925 1.00 0.00 H new ATOM 292 N LEU X 19 -4.685 0.889 -2.806 1.00 0.00 N ATOM 293 CA LEU X 19 -5.888 0.041 -3.079 1.00 0.00 C ATOM 294 C LEU X 19 -6.834 0.159 -1.881 1.00 0.00 C ATOM 295 O LEU X 19 -8.035 0.251 -2.037 1.00 0.00 O ATOM 296 CB LEU X 19 -5.365 -1.397 -3.224 1.00 0.00 C ATOM 297 CG LEU X 19 -5.897 -2.024 -4.516 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.801 -2.006 -5.586 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.314 -3.474 -4.248 1.00 0.00 C ATOM 0 H LEU X 19 -3.816 0.368 -2.687 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.430 0.342 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.275 -1.396 -3.233 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.676 -1.993 -2.366 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.757 -1.453 -4.864 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.182 -2.453 -6.504 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.500 -0.977 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.941 -2.576 -5.235 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.693 -3.920 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.452 -4.042 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.095 -3.493 -3.487 1.00 0.00 H new ATOM 311 N LEU X 20 -6.276 0.170 -0.694 1.00 0.00 N ATOM 312 CA LEU X 20 -7.091 0.295 0.556 1.00 0.00 C ATOM 313 C LEU X 20 -7.767 1.674 0.581 1.00 0.00 C ATOM 314 O LEU X 20 -8.947 1.780 0.859 1.00 0.00 O ATOM 315 CB LEU X 20 -6.092 0.150 1.720 1.00 0.00 C ATOM 316 CG LEU X 20 -6.281 -1.186 2.454 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.710 -1.304 2.992 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.993 -2.357 1.505 1.00 0.00 C ATOM 0 H LEU X 20 -5.271 0.096 -0.536 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.877 -0.457 0.622 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.073 0.217 1.338 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.224 0.974 2.421 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.583 -1.219 3.290 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.827 -2.256 3.509 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.906 -0.487 3.687 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.416 -1.252 2.163 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.130 -3.299 2.037 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.678 -2.316 0.658 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.966 -2.290 1.145 1.00 0.00 H new ATOM 330 N LEU X 21 -7.027 2.721 0.280 1.00 0.00 N ATOM 331 CA LEU X 21 -7.617 4.100 0.269 1.00 0.00 C ATOM 332 C LEU X 21 -8.673 4.215 -0.840 1.00 0.00 C ATOM 333 O LEU X 21 -9.611 4.984 -0.731 1.00 0.00 O ATOM 334 CB LEU X 21 -6.451 5.062 0.009 1.00 0.00 C ATOM 335 CG LEU X 21 -6.714 6.396 0.715 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.249 6.313 2.172 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.945 7.510 0.000 1.00 0.00 C ATOM 0 H LEU X 21 -6.036 2.677 0.041 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.113 4.332 1.211 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.520 4.626 0.370 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.333 5.224 -1.062 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.782 6.612 0.689 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.438 7.264 2.669 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.796 5.521 2.684 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.182 6.095 2.201 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.131 8.460 0.501 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.878 7.289 0.025 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.278 7.575 -1.036 1.00 0.00 H new ATOM 349 N ALA X 22 -8.522 3.450 -1.894 1.00 0.00 N ATOM 350 CA ALA X 22 -9.504 3.484 -3.022 1.00 0.00 C ATOM 351 C ALA X 22 -10.553 2.368 -2.856 1.00 0.00 C ATOM 352 O ALA X 22 -11.058 1.841 -3.829 1.00 0.00 O ATOM 353 CB ALA X 22 -8.666 3.271 -4.288 1.00 0.00 C ATOM 0 H ALA X 22 -7.750 2.796 -2.022 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.057 4.423 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.317 3.283 -5.162 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.928 4.069 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.156 2.310 -4.229 1.00 0.00 H new