USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.495 -2.561 1.292 1.00 0.00 N ATOM 66 CA LEU A 5 12.117 -2.445 0.815 1.00 0.00 C ATOM 67 C LEU A 5 11.335 -3.703 1.180 1.00 0.00 C ATOM 68 O LEU A 5 11.658 -4.795 0.715 1.00 0.00 O ATOM 69 CB LEU A 5 12.092 -2.252 -0.710 1.00 0.00 C ATOM 70 CG LEU A 5 13.392 -1.592 -1.185 1.00 0.00 C ATOM 71 CD1 LEU A 5 13.430 -1.599 -2.715 1.00 0.00 C ATOM 72 CD2 LEU A 5 13.450 -0.146 -0.685 1.00 0.00 C ATOM 0 HA LEU A 5 11.657 -1.578 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.964 -3.216 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.239 -1.634 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 5 14.244 -2.145 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.353 -1.131 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.389 -2.627 -3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.576 -1.044 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.375 0.320 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.599 0.409 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.417 -0.136 0.404 1.00 0.00 H new ATOM 84 N CYS A 6 10.315 -3.545 2.021 1.00 0.00 N ATOM 85 CA CYS A 6 9.506 -4.688 2.447 1.00 0.00 C ATOM 86 C CYS A 6 8.089 -4.595 1.901 1.00 0.00 C ATOM 87 O CYS A 6 7.261 -3.841 2.413 1.00 0.00 O ATOM 88 CB CYS A 6 9.462 -4.759 3.973 1.00 0.00 C ATOM 89 SG CYS A 6 11.098 -4.377 4.643 1.00 0.00 S ATOM 0 H CYS A 6 10.030 -2.649 2.417 1.00 0.00 H new ATOM 0 HA CYS A 6 9.969 -5.592 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.726 -4.054 4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.150 -5.753 4.292 1.00 0.00 H new ATOM 94 N TYR A 7 7.813 -5.384 0.870 1.00 0.00 N ATOM 95 CA TYR A 7 6.487 -5.407 0.270 1.00 0.00 C ATOM 96 C TYR A 7 5.581 -6.329 1.074 1.00 0.00 C ATOM 97 O TYR A 7 5.904 -7.499 1.280 1.00 0.00 O ATOM 98 CB TYR A 7 6.575 -5.896 -1.175 1.00 0.00 C ATOM 99 CG TYR A 7 7.200 -4.814 -2.011 1.00 0.00 C ATOM 100 CD1 TYR A 7 8.587 -4.771 -2.172 1.00 0.00 C ATOM 101 CD2 TYR A 7 6.394 -3.843 -2.614 1.00 0.00 C ATOM 102 CE1 TYR A 7 9.172 -3.760 -2.937 1.00 0.00 C ATOM 103 CE2 TYR A 7 6.976 -2.831 -3.382 1.00 0.00 C ATOM 104 CZ TYR A 7 8.367 -2.787 -3.544 1.00 0.00 C ATOM 105 OH TYR A 7 8.945 -1.786 -4.300 1.00 0.00 O ATOM 0 H TYR A 7 8.487 -6.013 0.434 1.00 0.00 H new ATOM 0 HA TYR A 7 6.073 -4.399 0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.170 -6.808 -1.230 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.582 -6.140 -1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.208 -5.521 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.322 -3.875 -2.486 1.00 0.00 H new ATOM 0 HE1 TYR A 7 10.244 -3.728 -3.061 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.354 -2.083 -3.851 1.00 0.00 H new ATOM 0 HH TYR A 7 8.246 -1.195 -4.650 1.00 0.00 H new ATOM 115 N CYS A 8 4.455 -5.798 1.543 1.00 0.00 N ATOM 116 CA CYS A 8 3.528 -6.597 2.341 1.00 0.00 C ATOM 117 C CYS A 8 2.083 -6.310 1.950 1.00 0.00 C ATOM 118 O CYS A 8 1.610 -5.178 2.060 1.00 0.00 O ATOM 119 CB CYS A 8 3.738 -6.287 3.828 1.00 0.00 C ATOM 120 SG CYS A 8 2.847 -7.483 4.861 1.00 0.00 S ATOM 0 H CYS A 8 4.165 -4.833 1.388 1.00 0.00 H new ATOM 0 HA CYS A 8 3.727 -7.652 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.802 -6.315 4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.389 -5.278 4.048 1.00 0.00 H new ATOM 125 N ARG A 9 1.388 -7.348 1.493 1.00 0.00 N ATOM 126 CA ARG A 9 -0.006 -7.210 1.087 1.00 0.00 C ATOM 127 C ARG A 9 -0.727 -8.547 1.220 1.00 0.00 C ATOM 128 O ARG A 9 -0.096 -9.603 1.237 1.00 0.00 O ATOM 129 CB ARG A 9 -0.079 -6.723 -0.365 1.00 0.00 C ATOM 130 CG ARG A 9 -1.452 -6.096 -0.639 1.00 0.00 C ATOM 131 CD ARG A 9 -1.627 -4.813 0.186 1.00 0.00 C ATOM 132 NE ARG A 9 -0.330 -4.220 0.497 1.00 0.00 N ATOM 133 CZ ARG A 9 0.287 -3.422 -0.368 1.00 0.00 C ATOM 134 NH1 ARG A 9 -0.268 -3.152 -1.517 1.00 0.00 N ATOM 135 NH2 ARG A 9 1.449 -2.908 -0.067 1.00 0.00 N ATOM 0 H ARG A 9 1.766 -8.290 1.395 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.492 -6.481 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.708 -5.992 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.092 -7.557 -1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.551 -5.870 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.240 -6.807 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.236 -4.099 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.161 -5.038 1.109 1.00 0.00 H new ATOM 0 HE ARG A 9 0.111 -4.422 1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.176 -3.553 -1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.206 -2.539 -2.181 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.883 -3.119 0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.923 -2.295 -0.731 1.00 0.00 H new ATOM 149 N ARG A 10 -2.050 -8.495 1.320 1.00 0.00 N ATOM 150 CA ARG A 10 -2.840 -9.714 1.457 1.00 0.00 C ATOM 151 C ARG A 10 -2.240 -10.614 2.533 1.00 0.00 C ATOM 152 O ARG A 10 -2.007 -10.175 3.659 1.00 0.00 O ATOM 153 CB ARG A 10 -2.888 -10.461 0.122 1.00 0.00 C ATOM 154 CG ARG A 10 -3.237 -9.482 -1.005 1.00 0.00 C ATOM 155 CD ARG A 10 -3.793 -10.253 -2.204 1.00 0.00 C ATOM 156 NE ARG A 10 -5.187 -10.615 -1.969 1.00 0.00 N ATOM 157 CZ ARG A 10 -6.175 -9.766 -2.239 1.00 0.00 C ATOM 158 NH1 ARG A 10 -5.906 -8.585 -2.729 1.00 0.00 N ATOM 159 NH2 ARG A 10 -7.413 -10.112 -2.015 1.00 0.00 N ATOM 0 H ARG A 10 -2.594 -7.632 1.309 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.854 -9.442 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.925 -10.932 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.630 -11.258 0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.971 -8.756 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.350 -8.921 -1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.715 -9.644 -3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.200 -11.152 -2.374 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.408 -11.536 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.938 -8.314 -2.905 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.664 -7.934 -2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.624 -11.034 -1.633 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.170 -9.461 -2.222 1.00 0.00 H new ATOM 173 N ARG A 11 -1.991 -11.874 2.180 1.00 0.00 N ATOM 174 CA ARG A 11 -1.416 -12.828 3.126 1.00 0.00 C ATOM 175 C ARG A 11 -0.004 -13.222 2.704 1.00 0.00 C ATOM 176 O ARG A 11 0.396 -14.377 2.851 1.00 0.00 O ATOM 177 CB ARG A 11 -2.295 -14.076 3.204 1.00 0.00 C ATOM 178 CG ARG A 11 -2.350 -14.753 1.831 1.00 0.00 C ATOM 179 CD ARG A 11 -3.483 -15.785 1.813 1.00 0.00 C ATOM 180 NE ARG A 11 -3.845 -16.161 3.175 1.00 0.00 N ATOM 181 CZ ARG A 11 -4.373 -17.351 3.448 1.00 0.00 C ATOM 182 NH1 ARG A 11 -4.581 -18.209 2.488 1.00 0.00 N ATOM 183 NH2 ARG A 11 -4.683 -17.659 4.678 1.00 0.00 N ATOM 0 H ARG A 11 -2.177 -12.256 1.253 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.368 -12.354 4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.896 -14.768 3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.300 -13.805 3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.511 -14.007 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.398 -15.239 1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.351 -15.373 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.171 -16.668 1.255 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.690 -15.498 3.934 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.339 -17.968 1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.986 -19.121 2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.520 -16.988 5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.088 -18.571 4.889 1.00 0.00 H new ATOM 197 N PHE A 12 0.750 -12.259 2.181 1.00 0.00 N ATOM 198 CA PHE A 12 2.116 -12.524 1.745 1.00 0.00 C ATOM 199 C PHE A 12 2.946 -11.241 1.779 1.00 0.00 C ATOM 200 O PHE A 12 2.478 -10.175 1.378 1.00 0.00 O ATOM 201 CB PHE A 12 2.107 -13.123 0.328 1.00 0.00 C ATOM 202 CG PHE A 12 2.613 -12.111 -0.677 1.00 0.00 C ATOM 203 CD1 PHE A 12 1.720 -11.230 -1.296 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.977 -12.059 -0.987 1.00 0.00 C ATOM 205 CE1 PHE A 12 2.190 -10.296 -2.226 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.449 -11.125 -1.918 1.00 0.00 C ATOM 207 CZ PHE A 12 3.555 -10.243 -2.537 1.00 0.00 C ATOM 0 H PHE A 12 0.441 -11.296 2.050 1.00 0.00 H new ATOM 0 HA PHE A 12 2.570 -13.243 2.427 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.731 -14.016 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.096 -13.433 0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.668 -11.271 -1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.666 -12.739 -0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.500 -9.616 -2.704 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.501 -11.085 -2.158 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.918 -9.522 -3.254 1.00 0.00 H new ATOM 217 N CYS A 13 4.182 -11.354 2.262 1.00 0.00 N ATOM 218 CA CYS A 13 5.071 -10.200 2.347 1.00 0.00 C ATOM 219 C CYS A 13 6.528 -10.641 2.243 1.00 0.00 C ATOM 220 O CYS A 13 6.835 -11.827 2.370 1.00 0.00 O ATOM 221 CB CYS A 13 4.838 -9.462 3.670 1.00 0.00 C ATOM 222 SG CYS A 13 3.056 -9.272 3.940 1.00 0.00 S ATOM 0 H CYS A 13 4.587 -12.228 2.598 1.00 0.00 H new ATOM 0 HA CYS A 13 4.853 -9.527 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.286 -10.018 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.320 -8.485 3.645 1.00 0.00 H new ATOM 227 N VAL A 14 7.423 -9.685 2.001 1.00 0.00 N ATOM 228 CA VAL A 14 8.844 -10.000 1.872 1.00 0.00 C ATOM 229 C VAL A 14 9.674 -8.727 1.779 1.00 0.00 C ATOM 230 O VAL A 14 9.178 -7.677 1.363 1.00 0.00 O ATOM 231 CB VAL A 14 9.077 -10.855 0.626 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.717 -10.047 -0.624 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.549 -11.267 0.558 1.00 0.00 C ATOM 0 H VAL A 14 7.193 -8.697 1.891 1.00 0.00 H new ATOM 0 HA VAL A 14 9.153 -10.554 2.758 1.00 0.00 H new ATOM 0 HB VAL A 14 8.451 -11.746 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.883 -10.657 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.669 -9.752 -0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.342 -9.156 -0.674 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.716 -11.877 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.174 -10.376 0.509 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.807 -11.843 1.447 1.00 0.00 H new ATOM 243 N CYS A 15 10.940 -8.830 2.173 1.00 0.00 N ATOM 244 CA CYS A 15 11.843 -7.681 2.139 1.00 0.00 C ATOM 245 C CYS A 15 13.228 -8.087 1.647 1.00 0.00 C ATOM 246 O CYS A 15 13.659 -9.224 1.837 1.00 0.00 O ATOM 247 CB CYS A 15 11.950 -7.063 3.536 1.00 0.00 C ATOM 248 SG CYS A 15 12.379 -5.312 3.392 1.00 0.00 S ATOM 0 H CYS A 15 11.363 -9.692 2.518 1.00 0.00 H new ATOM 0 HA CYS A 15 11.435 -6.946 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.005 -7.174 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.707 -7.587 4.120 1.00 0.00 H new ATOM 253 N VAL A 16 13.922 -7.141 1.015 1.00 0.00 N ATOM 254 CA VAL A 16 15.262 -7.399 0.498 1.00 0.00 C ATOM 255 C VAL A 16 16.313 -6.737 1.382 1.00 0.00 C ATOM 256 O VAL A 16 17.479 -7.059 1.226 1.00 0.00 O ATOM 257 CB VAL A 16 15.384 -6.859 -0.930 1.00 0.00 C ATOM 258 CG1 VAL A 16 14.279 -7.460 -1.801 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.245 -5.336 -0.912 1.00 0.00 C ATOM 260 OXT VAL A 16 15.935 -5.919 2.204 1.00 0.00 O ATOM 0 H VAL A 16 13.579 -6.195 0.850 1.00 0.00 H new ATOM 0 HA VAL A 16 15.429 -8.476 0.496 1.00 0.00 H new ATOM 0 HB VAL A 16 16.357 -7.132 -1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 16 14.367 -7.075 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 16 14.376 -8.546 -1.815 1.00 0.00 H new ATOM 0 HG13 VAL A 16 13.306 -7.188 -1.393 1.00 0.00 H new ATOM 0 HG21 VAL A 16 15.332 -4.951 -1.928 1.00 0.00 H new ATOM 0 HG22 VAL A 16 14.272 -5.064 -0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.032 -4.906 -0.293 1.00 0.00 H new