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 8.781 -5.375 2.243 1.00 0.00 N ATOM 125 CA ALA X 9 7.664 -4.804 3.062 1.00 0.00 C ATOM 126 C ALA X 9 7.650 -3.271 2.945 1.00 0.00 C ATOM 127 O ALA X 9 6.651 -2.638 3.223 1.00 0.00 O ATOM 128 CB ALA X 9 7.938 -5.240 4.505 1.00 0.00 C ATOM 0 HA ALA X 9 6.690 -5.157 2.723 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.155 -4.853 5.157 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.951 -6.329 4.560 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.903 -4.849 4.826 1.00 0.00 H new ATOM 134 N LEU X 10 8.747 -2.677 2.533 1.00 0.00 N ATOM 135 CA LEU X 10 8.819 -1.188 2.383 1.00 0.00 C ATOM 136 C LEU X 10 8.398 -0.796 0.962 1.00 0.00 C ATOM 137 O LEU X 10 7.577 0.080 0.769 1.00 0.00 O ATOM 138 CB LEU X 10 10.293 -0.815 2.606 1.00 0.00 C ATOM 139 CG LEU X 10 10.411 0.481 3.420 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.883 0.886 3.521 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.636 1.612 2.733 1.00 0.00 C ATOM 0 H LEU X 10 9.607 -3.169 2.291 1.00 0.00 H new ATOM 0 HA LEU X 10 8.162 -0.677 3.087 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.803 -1.625 3.128 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.791 -0.692 1.644 1.00 0.00 H new ATOM 0 HG LEU X 10 9.997 0.309 4.414 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.968 1.806 4.099 1.00 0.00 H new ATOM 0 HD12 LEU X 10 12.445 0.094 4.015 1.00 0.00 H new ATOM 0 HD13 LEU X 10 12.286 1.047 2.521 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.728 2.525 3.321 1.00 0.00 H new ATOM 0 HD22 LEU X 10 10.044 1.779 1.736 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.584 1.336 2.653 1.00 0.00 H new ATOM 153 N TYR X 11 8.969 -1.446 -0.024 1.00 0.00 N ATOM 154 CA TYR X 11 8.636 -1.138 -1.453 1.00 0.00 C ATOM 155 C TYR X 11 7.389 -1.902 -1.943 1.00 0.00 C ATOM 156 O TYR X 11 7.084 -1.870 -3.121 1.00 0.00 O ATOM 157 CB TYR X 11 9.880 -1.566 -2.242 1.00 0.00 C ATOM 158 CG TYR X 11 10.581 -0.356 -2.816 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.103 0.255 -3.982 1.00 0.00 C ATOM 160 CD2 TYR X 11 11.716 0.153 -2.174 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.761 1.374 -4.503 1.00 0.00 C ATOM 162 CE2 TYR X 11 12.374 1.271 -2.695 1.00 0.00 C ATOM 163 CZ TYR X 11 11.897 1.883 -3.860 1.00 0.00 C ATOM 164 OH TYR X 11 12.545 2.985 -4.376 1.00 0.00 O ATOM 0 H TYR X 11 9.660 -2.186 0.101 1.00 0.00 H new ATOM 0 HA TYR X 11 8.394 -0.083 -1.583 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.561 -2.114 -1.591 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.593 -2.244 -3.046 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.228 -0.137 -4.478 1.00 0.00 H new ATOM 0 HD2 TYR X 11 12.084 -0.319 -1.275 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.393 1.846 -5.402 1.00 0.00 H new ATOM 0 HE2 TYR X 11 13.250 1.662 -2.199 1.00 0.00 H new ATOM 0 HH TYR X 11 13.312 3.209 -3.809 1.00 0.00 H new ATOM 174 N GLY X 12 6.668 -2.577 -1.073 1.00 0.00 N ATOM 175 CA GLY X 12 5.450 -3.330 -1.514 1.00 0.00 C ATOM 176 C GLY X 12 4.197 -2.899 -0.732 1.00 0.00 C ATOM 177 O GLY X 12 3.246 -3.653 -0.649 1.00 0.00 O ATOM 0 H GLY X 12 6.873 -2.637 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.288 -3.166 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.614 -4.399 -1.377 1.00 0.00 H new ATOM 181 N VAL X 13 4.175 -1.710 -0.161 1.00 0.00 N ATOM 182 CA VAL X 13 2.962 -1.258 0.611 1.00 0.00 C ATOM 183 C VAL X 13 2.296 -0.012 -0.001 1.00 0.00 C ATOM 184 O VAL X 13 1.165 0.295 0.325 1.00 0.00 O ATOM 185 CB VAL X 13 3.424 -0.979 2.053 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.798 -2.293 2.741 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.634 -0.034 2.073 1.00 0.00 C ATOM 0 H VAL X 13 4.940 -1.036 -0.196 1.00 0.00 H new ATOM 0 HA VAL X 13 2.202 -2.039 0.581 1.00 0.00 H new ATOM 0 HB VAL X 13 2.601 -0.502 2.585 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.124 -2.090 3.761 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.930 -2.952 2.762 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.606 -2.775 2.191 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.939 0.145 3.104 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.459 -0.488 1.525 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.364 0.912 1.605 1.00 0.00 H new ATOM 197 N TRP X 14 2.977 0.698 -0.874 1.00 0.00 N ATOM 198 CA TRP X 14 2.391 1.925 -1.511 1.00 0.00 C ATOM 199 C TRP X 14 1.082 1.612 -2.262 1.00 0.00 C ATOM 200 O TRP X 14 0.099 2.290 -2.036 1.00 0.00 O ATOM 201 CB TRP X 14 3.457 2.453 -2.483 1.00 0.00 C ATOM 202 CG TRP X 14 3.031 3.775 -3.054 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.150 4.120 -4.356 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.424 4.921 -2.382 1.00 0.00 C ATOM 205 NE1 TRP X 14 2.658 5.399 -4.529 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.199 5.937 -3.344 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.049 5.182 -1.051 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.626 7.163 -2.996 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.472 6.410 -0.699 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.261 7.399 -1.669 1.00 0.00 C ATOM 0 H TRP X 14 3.926 0.476 -1.176 1.00 0.00 H new ATOM 0 HA TRP X 14 2.135 2.664 -0.751 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.409 2.563 -1.965 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.613 1.735 -3.288 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.563 3.496 -5.135 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.637 5.887 -5.424 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.207 4.429 -0.293 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.467 7.922 -3.748 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.188 6.595 0.326 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.816 8.343 -1.390 1.00 0.00 H new ATOM 221 N PRO X 15 1.095 0.610 -3.124 1.00 0.00 N ATOM 222 CA PRO X 15 -0.134 0.252 -3.889 1.00 0.00 C ATOM 223 C PRO X 15 -1.206 -0.305 -2.944 1.00 0.00 C ATOM 224 O PRO X 15 -2.376 -0.049 -3.140 1.00 0.00 O ATOM 225 CB PRO X 15 0.353 -0.778 -4.908 1.00 0.00 C ATOM 226 CG PRO X 15 1.580 -1.368 -4.299 1.00 0.00 C ATOM 227 CD PRO X 15 2.217 -0.282 -3.474 1.00 0.00 C ATOM 0 HA PRO X 15 -0.607 1.101 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.403 -1.541 -5.091 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.573 -0.311 -5.868 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.329 -2.229 -3.679 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.265 -1.720 -5.071 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.696 -0.688 -2.583 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.986 0.247 -4.037 1.00 0.00 H new ATOM 235 N LEU X 16 -0.820 -1.040 -1.921 1.00 0.00 N ATOM 236 CA LEU X 16 -1.828 -1.590 -0.957 1.00 0.00 C ATOM 237 C LEU X 16 -2.434 -0.424 -0.176 1.00 0.00 C ATOM 238 O LEU X 16 -3.628 -0.366 0.031 1.00 0.00 O ATOM 239 CB LEU X 16 -1.068 -2.547 -0.029 1.00 0.00 C ATOM 240 CG LEU X 16 -1.155 -3.977 -0.571 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.106 -4.180 -1.668 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.901 -4.974 0.564 1.00 0.00 C ATOM 0 H LEU X 16 0.149 -1.281 -1.715 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.639 -2.122 -1.454 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.025 -2.241 0.048 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.488 -2.503 0.976 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.150 -4.142 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.172 -5.199 -2.050 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.287 -3.475 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.889 -4.011 -1.256 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.963 -5.991 0.176 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.092 -4.805 0.981 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.650 -4.837 1.344 1.00 0.00 H new ATOM 254 N LEU X 17 -1.606 0.507 0.232 1.00 0.00 N ATOM 255 CA LEU X 17 -2.095 1.707 0.982 1.00 0.00 C ATOM 256 C LEU X 17 -2.968 2.524 0.027 1.00 0.00 C ATOM 257 O LEU X 17 -4.006 3.022 0.407 1.00 0.00 O ATOM 258 CB LEU X 17 -0.832 2.474 1.409 1.00 0.00 C ATOM 259 CG LEU X 17 -1.102 3.431 2.583 1.00 0.00 C ATOM 260 CD1 LEU X 17 -1.891 4.653 2.105 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.884 2.716 3.691 1.00 0.00 C ATOM 0 H LEU X 17 -0.598 0.486 0.075 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.694 1.467 1.861 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.056 1.763 1.693 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.449 3.041 0.561 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.142 3.759 2.981 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.074 5.320 2.947 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.318 5.180 1.342 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -2.843 4.330 1.685 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.066 3.408 4.513 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.837 2.365 3.295 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.306 1.866 4.054 1.00 0.00 H new ATOM 273 N LEU X 18 -2.554 2.634 -1.213 1.00 0.00 N ATOM 274 CA LEU X 18 -3.353 3.389 -2.230 1.00 0.00 C ATOM 275 C LEU X 18 -4.677 2.640 -2.438 1.00 0.00 C ATOM 276 O LEU X 18 -5.724 3.248 -2.567 1.00 0.00 O ATOM 277 CB LEU X 18 -2.505 3.402 -3.511 1.00 0.00 C ATOM 278 CG LEU X 18 -2.031 4.830 -3.814 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.191 5.365 -2.650 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.173 4.824 -5.081 1.00 0.00 C ATOM 0 H LEU X 18 -1.688 2.229 -1.567 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.585 4.411 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.645 2.742 -3.394 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.090 3.019 -4.348 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.904 5.468 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.860 6.379 -2.876 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.793 5.374 -1.741 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.322 4.724 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.836 5.838 -5.297 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.308 4.178 -4.931 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.763 4.452 -5.918 1.00 0.00 H new ATOM 292 N LEU X 19 -4.628 1.320 -2.448 1.00 0.00 N ATOM 293 CA LEU X 19 -5.873 0.505 -2.617 1.00 0.00 C ATOM 294 C LEU X 19 -6.731 0.668 -1.358 1.00 0.00 C ATOM 295 O LEU X 19 -7.941 0.742 -1.426 1.00 0.00 O ATOM 296 CB LEU X 19 -5.413 -0.951 -2.785 1.00 0.00 C ATOM 297 CG LEU X 19 -5.934 -1.510 -4.113 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.822 -1.458 -5.162 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.384 -2.962 -3.920 1.00 0.00 C ATOM 0 H LEU X 19 -3.772 0.775 -2.345 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.468 0.815 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.325 -1.003 -2.760 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.780 -1.556 -1.956 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.780 -0.910 -4.449 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.194 -1.856 -6.106 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.503 -0.425 -5.304 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.975 -2.056 -4.825 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.754 -3.357 -4.866 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.540 -3.563 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.179 -3.001 -3.175 1.00 0.00 H new ATOM 311 N LEU X 20 -6.086 0.734 -0.217 1.00 0.00 N ATOM 312 CA LEU X 20 -6.797 0.905 1.089 1.00 0.00 C ATOM 313 C LEU X 20 -7.357 2.333 1.189 1.00 0.00 C ATOM 314 O LEU X 20 -8.457 2.535 1.665 1.00 0.00 O ATOM 315 CB LEU X 20 -5.728 0.666 2.167 1.00 0.00 C ATOM 316 CG LEU X 20 -5.865 -0.742 2.754 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.667 -1.033 3.659 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.155 -0.840 3.576 1.00 0.00 C ATOM 0 H LEU X 20 -5.071 0.675 -0.136 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.636 0.219 1.199 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.734 0.792 1.737 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.829 1.408 2.959 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.899 -1.468 1.941 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.762 -2.035 4.078 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.747 -0.969 3.077 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.636 -0.303 4.468 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.247 -1.844 3.991 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.125 -0.113 4.388 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.012 -0.633 2.935 1.00 0.00 H new ATOM 330 N LEU X 21 -6.606 3.317 0.740 1.00 0.00 N ATOM 331 CA LEU X 21 -7.075 4.741 0.793 1.00 0.00 C ATOM 332 C LEU X 21 -8.327 4.915 -0.073 1.00 0.00 C ATOM 333 O LEU X 21 -9.258 5.602 0.302 1.00 0.00 O ATOM 334 CB LEU X 21 -5.913 5.583 0.247 1.00 0.00 C ATOM 335 CG LEU X 21 -6.168 7.073 0.511 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.853 7.763 0.882 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.743 7.730 -0.749 1.00 0.00 C ATOM 0 H LEU X 21 -5.678 3.190 0.335 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.342 5.045 1.805 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.979 5.277 0.719 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.800 5.410 -0.823 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.878 7.173 1.332 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.037 8.821 1.069 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.441 7.302 1.780 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.143 7.658 0.062 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.923 8.788 -0.558 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.034 7.625 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.682 7.245 -1.016 1.00 0.00 H new ATOM 349 N ALA X 22 -8.345 4.286 -1.219 1.00 0.00 N ATOM 350 CA ALA X 22 -9.522 4.382 -2.137 1.00 0.00 C ATOM 351 C ALA X 22 -10.250 3.027 -2.198 1.00 0.00 C ATOM 352 O ALA X 22 -10.700 2.605 -3.250 1.00 0.00 O ATOM 353 CB ALA X 22 -8.928 4.761 -3.499 1.00 0.00 C ATOM 0 H ALA X 22 -7.584 3.701 -1.564 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.259 5.114 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.729 4.852 -4.233 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.403 5.713 -3.415 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.229 3.988 -3.819 1.00 0.00 H new