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 9.301 -5.249 1.237 1.00 0.00 N ATOM 125 CA ALA X 9 8.035 -5.039 2.015 1.00 0.00 C ATOM 126 C ALA X 9 7.673 -3.548 2.021 1.00 0.00 C ATOM 127 O ALA X 9 6.520 -3.179 1.891 1.00 0.00 O ATOM 128 CB ALA X 9 8.324 -5.539 3.435 1.00 0.00 C ATOM 0 HA ALA X 9 7.192 -5.575 1.579 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.435 -5.412 4.053 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.595 -6.594 3.401 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.148 -4.967 3.862 1.00 0.00 H new ATOM 134 N LEU X 10 8.668 -2.707 2.158 1.00 0.00 N ATOM 135 CA LEU X 10 8.451 -1.222 2.165 1.00 0.00 C ATOM 136 C LEU X 10 7.799 -0.782 0.845 1.00 0.00 C ATOM 137 O LEU X 10 6.895 0.034 0.830 1.00 0.00 O ATOM 138 CB LEU X 10 9.856 -0.612 2.291 1.00 0.00 C ATOM 139 CG LEU X 10 9.867 0.463 3.379 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.305 0.689 3.852 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.305 1.772 2.815 1.00 0.00 C ATOM 0 H LEU X 10 9.642 -2.991 2.268 1.00 0.00 H new ATOM 0 HA LEU X 10 7.794 -0.905 2.975 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.579 -1.391 2.532 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.160 -0.179 1.338 1.00 0.00 H new ATOM 0 HG LEU X 10 9.251 0.137 4.218 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.317 1.455 4.628 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.706 -0.241 4.254 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.918 1.015 3.011 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.314 2.536 3.592 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.919 2.100 1.976 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.282 1.612 2.475 1.00 0.00 H new ATOM 153 N TYR X 11 8.259 -1.329 -0.254 1.00 0.00 N ATOM 154 CA TYR X 11 7.693 -0.975 -1.595 1.00 0.00 C ATOM 155 C TYR X 11 6.401 -1.755 -1.883 1.00 0.00 C ATOM 156 O TYR X 11 5.600 -1.343 -2.700 1.00 0.00 O ATOM 157 CB TYR X 11 8.792 -1.333 -2.602 1.00 0.00 C ATOM 158 CG TYR X 11 9.681 -0.130 -2.817 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.664 0.191 -1.872 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.522 0.664 -3.959 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.486 1.307 -2.069 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.343 1.780 -4.155 1.00 0.00 C ATOM 163 CZ TYR X 11 11.325 2.101 -3.210 1.00 0.00 C ATOM 164 OH TYR X 11 12.134 3.201 -3.404 1.00 0.00 O ATOM 0 H TYR X 11 9.013 -2.015 -0.279 1.00 0.00 H new ATOM 0 HA TYR X 11 7.419 0.079 -1.650 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.380 -2.173 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.348 -1.645 -3.547 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.788 -0.422 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.766 0.415 -4.689 1.00 0.00 H new ATOM 0 HE1 TYR X 11 12.244 1.555 -1.341 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.219 2.394 -5.035 1.00 0.00 H new ATOM 0 HH TYR X 11 11.891 3.641 -4.245 1.00 0.00 H new ATOM 174 N GLY X 12 6.199 -2.869 -1.223 1.00 0.00 N ATOM 175 CA GLY X 12 4.971 -3.693 -1.441 1.00 0.00 C ATOM 176 C GLY X 12 3.762 -3.094 -0.707 1.00 0.00 C ATOM 177 O GLY X 12 2.638 -3.289 -1.130 1.00 0.00 O ATOM 0 H GLY X 12 6.845 -3.248 -0.531 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.757 -3.756 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.145 -4.710 -1.090 1.00 0.00 H new ATOM 181 N VAL X 13 3.964 -2.375 0.378 1.00 0.00 N ATOM 182 CA VAL X 13 2.796 -1.780 1.114 1.00 0.00 C ATOM 183 C VAL X 13 2.260 -0.523 0.414 1.00 0.00 C ATOM 184 O VAL X 13 1.118 -0.158 0.618 1.00 0.00 O ATOM 185 CB VAL X 13 3.255 -1.457 2.550 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.601 -2.753 3.291 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.480 -0.529 2.551 1.00 0.00 C ATOM 0 H VAL X 13 4.879 -2.176 0.782 1.00 0.00 H new ATOM 0 HA VAL X 13 1.974 -2.496 1.130 1.00 0.00 H new ATOM 0 HB VAL X 13 2.435 -0.947 3.056 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.925 -2.517 4.305 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.721 -3.395 3.331 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.404 -3.270 2.765 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.778 -0.321 3.579 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.303 -1.013 2.025 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.229 0.406 2.050 1.00 0.00 H new ATOM 197 N TRP X 14 3.064 0.131 -0.399 1.00 0.00 N ATOM 198 CA TRP X 14 2.601 1.369 -1.117 1.00 0.00 C ATOM 199 C TRP X 14 1.289 1.122 -1.884 1.00 0.00 C ATOM 200 O TRP X 14 0.337 1.843 -1.672 1.00 0.00 O ATOM 201 CB TRP X 14 3.731 1.776 -2.077 1.00 0.00 C ATOM 202 CG TRP X 14 3.406 3.087 -2.727 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.473 3.332 -4.056 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.963 4.330 -2.106 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.099 4.643 -4.289 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.775 5.299 -3.118 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.708 4.704 -0.776 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.349 6.596 -2.819 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.281 6.003 -0.471 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.100 6.948 -1.488 1.00 0.00 C ATOM 0 H TRP X 14 4.027 -0.142 -0.597 1.00 0.00 H new ATOM 0 HA TRP X 14 2.390 2.165 -0.403 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.672 1.855 -1.532 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.867 1.008 -2.838 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.770 2.620 -4.812 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.066 5.073 -5.213 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.842 3.984 0.018 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.213 7.320 -3.609 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.090 6.277 0.556 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.769 7.947 -1.246 1.00 0.00 H new ATOM 221 N PRO X 15 1.257 0.120 -2.743 1.00 0.00 N ATOM 222 CA PRO X 15 0.013 -0.171 -3.511 1.00 0.00 C ATOM 223 C PRO X 15 -1.087 -0.721 -2.586 1.00 0.00 C ATOM 224 O PRO X 15 -2.255 -0.547 -2.867 1.00 0.00 O ATOM 225 CB PRO X 15 0.457 -1.197 -4.552 1.00 0.00 C ATOM 226 CG PRO X 15 1.661 -1.851 -3.960 1.00 0.00 C ATOM 227 CD PRO X 15 2.334 -0.824 -3.089 1.00 0.00 C ATOM 0 HA PRO X 15 -0.423 0.715 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.330 -1.924 -4.750 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.695 -0.718 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.377 -2.726 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.337 -2.196 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.766 -1.279 -2.198 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.146 -0.325 -3.617 1.00 0.00 H new ATOM 235 N LEU X 16 -0.731 -1.368 -1.495 1.00 0.00 N ATOM 236 CA LEU X 16 -1.766 -1.915 -0.557 1.00 0.00 C ATOM 237 C LEU X 16 -2.425 -0.761 0.197 1.00 0.00 C ATOM 238 O LEU X 16 -3.638 -0.667 0.240 1.00 0.00 O ATOM 239 CB LEU X 16 -1.029 -2.864 0.401 1.00 0.00 C ATOM 240 CG LEU X 16 -1.083 -4.315 -0.103 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.533 -4.808 -0.151 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.464 -4.417 -1.502 1.00 0.00 C ATOM 0 H LEU X 16 0.235 -1.540 -1.215 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.555 -2.452 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.010 -2.549 0.501 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.477 -2.804 1.393 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.514 -4.938 0.587 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.556 -5.837 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -2.966 -4.762 0.848 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.110 -4.176 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.509 -5.450 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.018 -3.780 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.576 -4.093 -1.464 1.00 0.00 H new ATOM 254 N LEU X 17 -1.640 0.124 0.765 1.00 0.00 N ATOM 255 CA LEU X 17 -2.230 1.292 1.493 1.00 0.00 C ATOM 256 C LEU X 17 -2.915 2.196 0.459 1.00 0.00 C ATOM 257 O LEU X 17 -3.895 2.851 0.756 1.00 0.00 O ATOM 258 CB LEU X 17 -1.092 1.994 2.260 1.00 0.00 C ATOM 259 CG LEU X 17 -0.062 2.634 1.316 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.461 4.078 0.991 1.00 0.00 C ATOM 261 CD2 LEU X 17 1.310 2.635 1.996 1.00 0.00 C ATOM 0 H LEU X 17 -0.621 0.088 0.756 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.986 1.001 2.223 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -1.514 2.762 2.909 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.591 1.272 2.905 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.024 2.059 0.391 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.278 4.518 0.322 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.438 4.086 0.508 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.507 4.659 1.912 1.00 0.00 H new ATOM 0 HD21 LEU X 17 2.045 3.088 1.331 1.00 0.00 H new ATOM 0 HD22 LEU X 17 1.257 3.208 2.922 1.00 0.00 H new ATOM 0 HD23 LEU X 17 1.606 1.610 2.220 1.00 0.00 H new ATOM 273 N LEU X 18 -2.418 2.199 -0.761 1.00 0.00 N ATOM 274 CA LEU X 18 -3.038 3.014 -1.851 1.00 0.00 C ATOM 275 C LEU X 18 -4.404 2.378 -2.149 1.00 0.00 C ATOM 276 O LEU X 18 -5.399 3.063 -2.292 1.00 0.00 O ATOM 277 CB LEU X 18 -2.106 2.884 -3.068 1.00 0.00 C ATOM 278 CG LEU X 18 -1.040 3.988 -3.065 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.119 3.811 -4.273 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.701 5.366 -3.141 1.00 0.00 C ATOM 0 H LEU X 18 -1.599 1.663 -1.046 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.170 4.065 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.623 1.907 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.691 2.941 -3.986 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.465 3.916 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.638 4.595 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.367 2.837 -4.220 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.705 3.875 -5.190 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.932 6.139 -3.138 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.286 5.439 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.357 5.503 -2.281 1.00 0.00 H new ATOM 292 N LEU X 19 -4.438 1.059 -2.214 1.00 0.00 N ATOM 293 CA LEU X 19 -5.716 0.327 -2.470 1.00 0.00 C ATOM 294 C LEU X 19 -6.657 0.574 -1.288 1.00 0.00 C ATOM 295 O LEU X 19 -7.837 0.805 -1.460 1.00 0.00 O ATOM 296 CB LEU X 19 -5.341 -1.164 -2.563 1.00 0.00 C ATOM 297 CG LEU X 19 -6.007 -1.829 -3.776 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.521 -1.588 -3.760 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.411 -1.261 -5.068 1.00 0.00 C ATOM 0 H LEU X 19 -3.621 0.459 -2.098 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.216 0.654 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.258 -1.265 -2.638 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.647 -1.676 -1.651 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.823 -2.902 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.975 -2.067 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.947 -2.009 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.719 -0.517 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.886 -1.735 -5.927 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.583 -0.185 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -4.339 -1.458 -5.092 1.00 0.00 H new ATOM 311 N LEU X 20 -6.111 0.535 -0.095 1.00 0.00 N ATOM 312 CA LEU X 20 -6.911 0.774 1.150 1.00 0.00 C ATOM 313 C LEU X 20 -7.447 2.213 1.146 1.00 0.00 C ATOM 314 O LEU X 20 -8.603 2.443 1.446 1.00 0.00 O ATOM 315 CB LEU X 20 -5.931 0.563 2.315 1.00 0.00 C ATOM 316 CG LEU X 20 -6.225 -0.768 3.017 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.968 -1.252 3.744 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.353 -0.574 4.034 1.00 0.00 C ATOM 0 H LEU X 20 -5.123 0.343 0.071 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.769 0.106 1.228 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.906 0.569 1.944 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.017 1.385 3.026 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.526 -1.507 2.275 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.178 -2.198 4.243 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.162 -1.392 3.023 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.668 -0.510 4.484 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.561 -1.521 4.532 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.052 0.167 4.774 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.251 -0.230 3.520 1.00 0.00 H new ATOM 330 N LEU X 21 -6.613 3.174 0.799 1.00 0.00 N ATOM 331 CA LEU X 21 -7.056 4.607 0.758 1.00 0.00 C ATOM 332 C LEU X 21 -8.187 4.777 -0.262 1.00 0.00 C ATOM 333 O LEU X 21 -9.111 5.540 -0.053 1.00 0.00 O ATOM 334 CB LEU X 21 -5.823 5.419 0.342 1.00 0.00 C ATOM 335 CG LEU X 21 -5.998 6.885 0.758 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.240 7.152 2.061 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.445 7.794 -0.343 1.00 0.00 C ATOM 0 H LEU X 21 -5.638 3.022 0.541 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.439 4.941 1.722 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.929 5.004 0.808 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.680 5.353 -0.737 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.058 7.090 0.910 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.369 8.195 2.350 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.630 6.507 2.848 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.180 6.945 1.914 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.568 8.837 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.386 7.582 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.986 7.612 -1.271 1.00 0.00 H new ATOM 349 N ALA X 22 -8.113 4.056 -1.353 1.00 0.00 N ATOM 350 CA ALA X 22 -9.169 4.134 -2.410 1.00 0.00 C ATOM 351 C ALA X 22 -10.081 2.891 -2.333 1.00 0.00 C ATOM 352 O ALA X 22 -10.544 2.393 -3.344 1.00 0.00 O ATOM 353 CB ALA X 22 -8.394 4.177 -3.731 1.00 0.00 C ATOM 0 H ALA X 22 -7.354 3.407 -1.559 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.819 5.002 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.096 4.235 -4.563 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.744 5.052 -3.743 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.790 3.275 -3.828 1.00 0.00 H new