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 8.582 -5.219 1.941 1.00 0.00 N ATOM 125 CA ALA X 9 7.289 -4.957 2.647 1.00 0.00 C ATOM 126 C ALA X 9 6.883 -3.502 2.399 1.00 0.00 C ATOM 127 O ALA X 9 5.739 -3.206 2.118 1.00 0.00 O ATOM 128 CB ALA X 9 7.561 -5.207 4.134 1.00 0.00 C ATOM 0 HA ALA X 9 6.479 -5.596 2.296 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.649 -5.031 4.705 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.885 -6.238 4.276 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.342 -4.530 4.480 1.00 0.00 H new ATOM 134 N LEU X 10 7.835 -2.606 2.493 1.00 0.00 N ATOM 135 CA LEU X 10 7.568 -1.150 2.258 1.00 0.00 C ATOM 136 C LEU X 10 7.034 -0.946 0.833 1.00 0.00 C ATOM 137 O LEU X 10 6.045 -0.270 0.628 1.00 0.00 O ATOM 138 CB LEU X 10 8.926 -0.450 2.419 1.00 0.00 C ATOM 139 CG LEU X 10 8.786 0.760 3.346 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.163 1.151 3.888 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.191 1.935 2.562 1.00 0.00 C ATOM 0 H LEU X 10 8.803 -2.825 2.727 1.00 0.00 H new ATOM 0 HA LEU X 10 6.826 -0.752 2.950 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.658 -1.148 2.826 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.298 -0.131 1.445 1.00 0.00 H new ATOM 0 HG LEU X 10 8.129 0.508 4.178 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.063 2.013 4.548 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.586 0.315 4.445 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.822 1.405 3.058 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.090 2.798 3.220 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.849 2.188 1.730 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.210 1.656 2.177 1.00 0.00 H new ATOM 153 N TYR X 11 7.690 -1.537 -0.141 1.00 0.00 N ATOM 154 CA TYR X 11 7.246 -1.403 -1.568 1.00 0.00 C ATOM 155 C TYR X 11 5.948 -2.182 -1.821 1.00 0.00 C ATOM 156 O TYR X 11 5.136 -1.784 -2.635 1.00 0.00 O ATOM 157 CB TYR X 11 8.399 -1.964 -2.411 1.00 0.00 C ATOM 158 CG TYR X 11 9.386 -0.859 -2.719 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.305 -0.447 -1.744 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.380 -0.243 -3.976 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.216 0.577 -2.027 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.291 0.781 -4.259 1.00 0.00 C ATOM 163 CZ TYR X 11 11.209 1.192 -3.284 1.00 0.00 C ATOM 164 OH TYR X 11 12.106 2.203 -3.564 1.00 0.00 O ATOM 0 H TYR X 11 8.522 -2.112 -0.006 1.00 0.00 H new ATOM 0 HA TYR X 11 7.029 -0.366 -1.823 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.897 -2.771 -1.873 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.013 -2.389 -3.337 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.310 -0.920 -0.773 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.672 -0.558 -4.728 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.924 0.893 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.286 1.255 -5.230 1.00 0.00 H new ATOM 0 HH TYR X 11 11.967 2.519 -4.481 1.00 0.00 H new ATOM 174 N GLY X 12 5.754 -3.278 -1.133 1.00 0.00 N ATOM 175 CA GLY X 12 4.516 -4.099 -1.314 1.00 0.00 C ATOM 176 C GLY X 12 3.321 -3.425 -0.626 1.00 0.00 C ATOM 177 O GLY X 12 2.215 -3.459 -1.133 1.00 0.00 O ATOM 0 H GLY X 12 6.410 -3.645 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.308 -4.225 -2.376 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.669 -5.095 -0.898 1.00 0.00 H new ATOM 181 N VAL X 13 3.532 -2.814 0.518 1.00 0.00 N ATOM 182 CA VAL X 13 2.411 -2.134 1.248 1.00 0.00 C ATOM 183 C VAL X 13 2.094 -0.756 0.636 1.00 0.00 C ATOM 184 O VAL X 13 1.011 -0.239 0.837 1.00 0.00 O ATOM 185 CB VAL X 13 2.891 -2.007 2.708 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.974 -1.076 3.511 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.890 -3.387 3.372 1.00 0.00 C ATOM 0 H VAL X 13 4.439 -2.757 0.981 1.00 0.00 H new ATOM 0 HA VAL X 13 1.484 -2.703 1.179 1.00 0.00 H new ATOM 0 HB VAL X 13 3.898 -1.590 2.697 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.336 -1.005 4.537 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.974 -0.085 3.057 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.960 -1.475 3.511 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.230 -3.295 4.404 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.880 -3.797 3.358 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.560 -4.053 2.828 1.00 0.00 H new ATOM 197 N TRP X 14 3.010 -0.166 -0.097 1.00 0.00 N ATOM 198 CA TRP X 14 2.751 1.181 -0.712 1.00 0.00 C ATOM 199 C TRP X 14 1.528 1.175 -1.653 1.00 0.00 C ATOM 200 O TRP X 14 0.653 2.000 -1.486 1.00 0.00 O ATOM 201 CB TRP X 14 4.027 1.584 -1.465 1.00 0.00 C ATOM 202 CG TRP X 14 4.364 2.992 -1.093 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.373 3.367 -0.273 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.699 4.217 -1.513 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.368 4.747 -0.162 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.354 5.316 -0.909 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.603 4.479 -2.350 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.928 6.629 -1.132 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.179 5.795 -2.573 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.837 6.867 -1.967 1.00 0.00 C ATOM 0 H TRP X 14 3.930 -0.559 -0.298 1.00 0.00 H new ATOM 0 HA TRP X 14 2.513 1.902 0.070 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.848 0.916 -1.206 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.875 1.501 -2.541 1.00 0.00 H new ATOM 0 HD1 TRP X 14 6.068 2.699 0.215 1.00 0.00 H new ATOM 0 HE1 TRP X 14 6.031 5.279 0.402 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.083 3.660 -2.825 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.441 7.454 -0.660 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.335 5.982 -3.220 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.502 7.878 -2.145 1.00 0.00 H new ATOM 221 N PRO X 15 1.477 0.271 -2.608 1.00 0.00 N ATOM 222 CA PRO X 15 0.309 0.229 -3.535 1.00 0.00 C ATOM 223 C PRO X 15 -0.944 -0.344 -2.840 1.00 0.00 C ATOM 224 O PRO X 15 -2.038 -0.192 -3.350 1.00 0.00 O ATOM 225 CB PRO X 15 0.777 -0.691 -4.662 1.00 0.00 C ATOM 226 CG PRO X 15 1.824 -1.558 -4.047 1.00 0.00 C ATOM 227 CD PRO X 15 2.458 -0.773 -2.932 1.00 0.00 C ATOM 0 HA PRO X 15 0.018 1.219 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.048 -1.286 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.180 -0.118 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.384 -2.480 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.570 -1.844 -4.788 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.663 -1.406 -2.069 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.409 -0.340 -3.243 1.00 0.00 H new ATOM 235 N LEU X 16 -0.804 -0.998 -1.702 1.00 0.00 N ATOM 236 CA LEU X 16 -2.003 -1.574 -1.006 1.00 0.00 C ATOM 237 C LEU X 16 -2.762 -0.516 -0.206 1.00 0.00 C ATOM 238 O LEU X 16 -3.939 -0.311 -0.442 1.00 0.00 O ATOM 239 CB LEU X 16 -1.478 -2.695 -0.099 1.00 0.00 C ATOM 240 CG LEU X 16 -1.823 -4.058 -0.711 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.720 -4.480 -1.685 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.948 -5.104 0.402 1.00 0.00 C ATOM 0 H LEU X 16 0.086 -1.155 -1.230 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.720 -1.959 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.399 -2.603 0.022 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.919 -2.609 0.894 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.769 -3.982 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.968 -5.449 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.633 -3.739 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.228 -4.553 -1.152 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.193 -6.072 -0.034 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.003 -5.177 0.940 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.737 -4.807 1.093 1.00 0.00 H new ATOM 254 N LEU X 17 -2.122 0.157 0.721 1.00 0.00 N ATOM 255 CA LEU X 17 -2.852 1.207 1.514 1.00 0.00 C ATOM 256 C LEU X 17 -3.360 2.323 0.588 1.00 0.00 C ATOM 257 O LEU X 17 -4.355 2.963 0.877 1.00 0.00 O ATOM 258 CB LEU X 17 -1.903 1.679 2.652 1.00 0.00 C ATOM 259 CG LEU X 17 -0.986 2.881 2.316 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.106 2.602 1.100 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.797 4.163 2.082 1.00 0.00 C ATOM 0 H LEU X 17 -1.139 0.030 0.963 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.754 0.815 1.983 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -2.510 1.941 3.519 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.274 0.839 2.946 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.342 3.027 3.183 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.522 3.470 0.898 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.525 1.736 1.299 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.736 2.401 0.234 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.120 4.985 1.849 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.484 4.012 1.250 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.364 4.404 2.981 1.00 0.00 H new ATOM 273 N LEU X 18 -2.702 2.530 -0.529 1.00 0.00 N ATOM 274 CA LEU X 18 -3.145 3.573 -1.503 1.00 0.00 C ATOM 275 C LEU X 18 -4.438 3.075 -2.164 1.00 0.00 C ATOM 276 O LEU X 18 -5.353 3.840 -2.403 1.00 0.00 O ATOM 277 CB LEU X 18 -2.003 3.696 -2.523 1.00 0.00 C ATOM 278 CG LEU X 18 -1.588 5.164 -2.679 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.775 5.619 -1.461 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.729 5.310 -3.938 1.00 0.00 C ATOM 0 H LEU X 18 -1.868 2.014 -0.808 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.348 4.542 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.149 3.102 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.321 3.296 -3.486 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.483 5.781 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.487 6.663 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.380 5.514 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.120 5.004 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.430 6.352 -4.056 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.160 4.685 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.304 4.997 -4.809 1.00 0.00 H new ATOM 292 N LEU X 19 -4.514 1.784 -2.436 1.00 0.00 N ATOM 293 CA LEU X 19 -5.742 1.194 -3.060 1.00 0.00 C ATOM 294 C LEU X 19 -6.890 1.266 -2.050 1.00 0.00 C ATOM 295 O LEU X 19 -7.992 1.668 -2.371 1.00 0.00 O ATOM 296 CB LEU X 19 -5.390 -0.267 -3.363 1.00 0.00 C ATOM 297 CG LEU X 19 -6.243 -0.776 -4.530 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.495 -0.567 -5.849 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.533 -2.269 -4.341 1.00 0.00 C ATOM 0 H LEU X 19 -3.768 1.114 -2.248 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.050 1.721 -3.963 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.332 -0.352 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.561 -0.882 -2.480 1.00 0.00 H new ATOM 0 HG LEU X 19 -7.181 -0.222 -4.555 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -6.106 -0.931 -6.675 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.292 0.495 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.554 -1.116 -5.825 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.140 -2.630 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.594 -2.821 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.072 -2.419 -3.406 1.00 0.00 H new ATOM 311 N LEU X 20 -6.606 0.877 -0.831 1.00 0.00 N ATOM 312 CA LEU X 20 -7.637 0.900 0.262 1.00 0.00 C ATOM 313 C LEU X 20 -8.210 2.317 0.433 1.00 0.00 C ATOM 314 O LEU X 20 -9.397 2.489 0.646 1.00 0.00 O ATOM 315 CB LEU X 20 -6.892 0.465 1.535 1.00 0.00 C ATOM 316 CG LEU X 20 -7.635 -0.677 2.243 1.00 0.00 C ATOM 317 CD1 LEU X 20 -9.066 -0.249 2.583 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.671 -1.918 1.342 1.00 0.00 C ATOM 0 H LEU X 20 -5.689 0.538 -0.539 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.478 0.243 0.039 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.883 0.143 1.278 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.793 1.314 2.211 1.00 0.00 H new ATOM 0 HG LEU X 20 -7.106 -0.916 3.166 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.581 -1.068 3.085 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -9.039 0.620 3.241 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.597 0.006 1.666 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.200 -2.723 1.852 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.186 -1.678 0.412 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.652 -2.236 1.120 1.00 0.00 H new ATOM 330 N LEU X 21 -7.365 3.319 0.339 1.00 0.00 N ATOM 331 CA LEU X 21 -7.813 4.744 0.488 1.00 0.00 C ATOM 332 C LEU X 21 -8.914 5.103 -0.525 1.00 0.00 C ATOM 333 O LEU X 21 -9.799 5.885 -0.228 1.00 0.00 O ATOM 334 CB LEU X 21 -6.552 5.587 0.246 1.00 0.00 C ATOM 335 CG LEU X 21 -6.820 7.056 0.597 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.608 7.644 1.326 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.069 7.851 -0.689 1.00 0.00 C ATOM 0 H LEU X 21 -6.367 3.207 0.162 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.247 4.924 1.472 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.729 5.205 0.851 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.246 5.505 -0.797 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.696 7.116 1.243 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.803 8.688 1.573 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.426 7.082 2.242 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.731 7.582 0.682 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.260 8.895 -0.440 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.192 7.786 -1.333 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.933 7.439 -1.210 1.00 0.00 H new ATOM 349 N ALA X 22 -8.860 4.537 -1.705 1.00 0.00 N ATOM 350 CA ALA X 22 -9.897 4.837 -2.748 1.00 0.00 C ATOM 351 C ALA X 22 -10.807 3.621 -3.010 1.00 0.00 C ATOM 352 O ALA X 22 -11.364 3.492 -4.087 1.00 0.00 O ATOM 353 CB ALA X 22 -9.097 5.196 -4.004 1.00 0.00 C ATOM 0 H ALA X 22 -8.139 3.876 -1.995 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.561 5.642 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.783 5.430 -4.818 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.468 6.062 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.470 4.352 -4.290 1.00 0.00 H new