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 13.507 -2.833 2.020 1.00 0.00 N ATOM 66 CA LEU A 5 12.064 -2.624 1.925 1.00 0.00 C ATOM 67 C LEU A 5 11.329 -3.956 2.048 1.00 0.00 C ATOM 68 O LEU A 5 11.742 -4.957 1.458 1.00 0.00 O ATOM 69 CB LEU A 5 11.710 -1.958 0.588 1.00 0.00 C ATOM 70 CG LEU A 5 12.661 -2.453 -0.514 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.905 -2.546 -1.840 1.00 0.00 C ATOM 72 CD2 LEU A 5 13.828 -1.474 -0.670 1.00 0.00 C ATOM 0 HA LEU A 5 11.754 -1.970 2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.679 -2.187 0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.782 -0.874 0.682 1.00 0.00 H new ATOM 0 HG LEU A 5 13.044 -3.436 -0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.581 -2.897 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.075 -3.245 -1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.520 -1.562 -2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.499 -1.829 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.444 -0.490 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.373 -1.404 0.271 1.00 0.00 H new ATOM 84 N CYS A 6 10.249 -3.963 2.825 1.00 0.00 N ATOM 85 CA CYS A 6 9.469 -5.182 3.029 1.00 0.00 C ATOM 86 C CYS A 6 8.061 -5.036 2.463 1.00 0.00 C ATOM 87 O CYS A 6 7.206 -4.378 3.054 1.00 0.00 O ATOM 88 CB CYS A 6 9.389 -5.501 4.522 1.00 0.00 C ATOM 89 SG CYS A 6 11.030 -5.316 5.267 1.00 0.00 S ATOM 0 H CYS A 6 9.895 -3.145 3.321 1.00 0.00 H new ATOM 0 HA CYS A 6 9.968 -5.996 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.679 -4.833 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.024 -6.517 4.669 1.00 0.00 H new ATOM 94 N TYR A 7 7.828 -5.666 1.314 1.00 0.00 N ATOM 95 CA TYR A 7 6.519 -5.613 0.676 1.00 0.00 C ATOM 96 C TYR A 7 5.525 -6.489 1.430 1.00 0.00 C ATOM 97 O TYR A 7 5.901 -7.514 2.004 1.00 0.00 O ATOM 98 CB TYR A 7 6.618 -6.094 -0.773 1.00 0.00 C ATOM 99 CG TYR A 7 7.242 -5.009 -1.614 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.579 -3.788 -1.780 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.482 -5.222 -2.225 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.155 -2.780 -2.556 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.060 -4.215 -3.000 1.00 0.00 C ATOM 104 CZ TYR A 7 8.398 -2.991 -3.167 1.00 0.00 C ATOM 105 OH TYR A 7 8.968 -1.997 -3.934 1.00 0.00 O ATOM 0 H TYR A 7 8.524 -6.215 0.810 1.00 0.00 H new ATOM 0 HA TYR A 7 6.172 -4.580 0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.218 -7.003 -0.827 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.628 -6.342 -1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.621 -3.625 -1.308 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.992 -6.165 -2.097 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.643 -1.838 -2.685 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.018 -4.379 -3.471 1.00 0.00 H new ATOM 0 HH TYR A 7 9.830 -2.307 -4.283 1.00 0.00 H new ATOM 115 N CYS A 8 4.258 -6.085 1.421 1.00 0.00 N ATOM 116 CA CYS A 8 3.218 -6.845 2.107 1.00 0.00 C ATOM 117 C CYS A 8 1.883 -6.721 1.377 1.00 0.00 C ATOM 118 O CYS A 8 1.210 -5.693 1.455 1.00 0.00 O ATOM 119 CB CYS A 8 3.076 -6.355 3.551 1.00 0.00 C ATOM 120 SG CYS A 8 4.139 -7.348 4.632 1.00 0.00 S ATOM 0 H CYS A 8 3.928 -5.242 0.950 1.00 0.00 H new ATOM 0 HA CYS A 8 3.508 -7.896 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.352 -5.303 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.037 -6.433 3.873 1.00 0.00 H new ATOM 125 N ARG A 9 1.509 -7.786 0.671 1.00 0.00 N ATOM 126 CA ARG A 9 0.251 -7.814 -0.071 1.00 0.00 C ATOM 127 C ARG A 9 -0.734 -8.762 0.603 1.00 0.00 C ATOM 128 O ARG A 9 -0.707 -9.968 0.363 1.00 0.00 O ATOM 129 CB ARG A 9 0.507 -8.276 -1.509 1.00 0.00 C ATOM 130 CG ARG A 9 1.287 -7.199 -2.274 1.00 0.00 C ATOM 131 CD ARG A 9 0.317 -6.170 -2.864 1.00 0.00 C ATOM 132 NE ARG A 9 -0.686 -6.835 -3.687 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.411 -7.222 -4.929 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.778 -7.015 -5.429 1.00 0.00 N ATOM 135 NH2 ARG A 9 -1.326 -7.813 -5.647 1.00 0.00 N ATOM 0 H ARG A 9 2.060 -8.641 0.597 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.173 -6.810 -0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.069 -9.210 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.440 -8.476 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.992 -6.705 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.872 -7.659 -3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.170 -5.617 -2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.866 -5.444 -3.464 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.615 -7.006 -3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.495 -6.557 -4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.989 -7.312 -6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.253 -7.979 -5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.114 -8.109 -6.600 1.00 0.00 H new ATOM 149 N ARG A 10 -1.595 -8.208 1.450 1.00 0.00 N ATOM 150 CA ARG A 10 -2.586 -9.009 2.164 1.00 0.00 C ATOM 151 C ARG A 10 -1.904 -10.009 3.096 1.00 0.00 C ATOM 152 O ARG A 10 -1.313 -9.625 4.104 1.00 0.00 O ATOM 153 CB ARG A 10 -3.484 -9.751 1.171 1.00 0.00 C ATOM 154 CG ARG A 10 -4.116 -8.748 0.200 1.00 0.00 C ATOM 155 CD ARG A 10 -5.014 -7.775 0.968 1.00 0.00 C ATOM 156 NE ARG A 10 -6.044 -7.236 0.087 1.00 0.00 N ATOM 157 CZ ARG A 10 -7.124 -7.945 -0.223 1.00 0.00 C ATOM 158 NH1 ARG A 10 -7.276 -9.148 0.260 1.00 0.00 N ATOM 159 NH2 ARG A 10 -8.034 -7.441 -1.010 1.00 0.00 N ATOM 0 H ARG A 10 -1.628 -7.210 1.659 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.199 -8.336 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.901 -10.489 0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.263 -10.295 1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.336 -8.198 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.699 -9.277 -0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.478 -8.286 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.415 -6.962 1.378 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.933 -6.298 -0.298 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.566 -9.544 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.105 -9.692 0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.917 -6.501 -1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.862 -7.987 -1.247 1.00 0.00 H new ATOM 173 N ARG A 11 -1.992 -11.296 2.757 1.00 0.00 N ATOM 174 CA ARG A 11 -1.383 -12.338 3.582 1.00 0.00 C ATOM 175 C ARG A 11 0.021 -12.676 3.084 1.00 0.00 C ATOM 176 O ARG A 11 0.681 -13.562 3.625 1.00 0.00 O ATOM 177 CB ARG A 11 -2.257 -13.598 3.565 1.00 0.00 C ATOM 178 CG ARG A 11 -2.948 -13.727 2.205 1.00 0.00 C ATOM 179 CD ARG A 11 -3.696 -15.062 2.135 1.00 0.00 C ATOM 180 NE ARG A 11 -4.445 -15.287 3.367 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.278 -16.316 3.490 1.00 0.00 C ATOM 182 NH1 ARG A 11 -5.440 -17.149 2.497 1.00 0.00 N ATOM 183 NH2 ARG A 11 -5.934 -16.495 4.604 1.00 0.00 N ATOM 0 H ARG A 11 -2.474 -11.639 1.926 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.307 -11.964 4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.645 -14.479 3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.002 -13.547 4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.643 -12.901 2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.211 -13.669 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.376 -15.062 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.988 -15.876 1.978 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.327 -14.643 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.927 -17.010 1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.079 -17.938 2.592 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.808 -15.845 5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.573 -17.284 4.698 1.00 0.00 H new ATOM 197 N PHE A 12 0.471 -11.965 2.056 1.00 0.00 N ATOM 198 CA PHE A 12 1.804 -12.198 1.498 1.00 0.00 C ATOM 199 C PHE A 12 2.761 -11.093 1.933 1.00 0.00 C ATOM 200 O PHE A 12 2.365 -9.935 2.062 1.00 0.00 O ATOM 201 CB PHE A 12 1.725 -12.242 -0.030 1.00 0.00 C ATOM 202 CG PHE A 12 3.118 -12.344 -0.607 1.00 0.00 C ATOM 203 CD1 PHE A 12 3.706 -13.601 -0.794 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.819 -11.184 -0.956 1.00 0.00 C ATOM 205 CE1 PHE A 12 4.994 -13.697 -1.330 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.109 -11.280 -1.490 1.00 0.00 C ATOM 207 CZ PHE A 12 5.697 -12.537 -1.678 1.00 0.00 C ATOM 0 H PHE A 12 -0.060 -11.228 1.593 1.00 0.00 H new ATOM 0 HA PHE A 12 2.178 -13.153 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.125 -13.094 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.230 -11.346 -0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.165 -14.496 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.364 -10.215 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.447 -14.667 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.651 -10.385 -1.757 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.692 -12.612 -2.091 1.00 0.00 H new ATOM 217 N CYS A 13 4.024 -11.453 2.154 1.00 0.00 N ATOM 218 CA CYS A 13 5.020 -10.476 2.573 1.00 0.00 C ATOM 219 C CYS A 13 6.430 -10.945 2.229 1.00 0.00 C ATOM 220 O CYS A 13 6.722 -12.141 2.251 1.00 0.00 O ATOM 221 CB CYS A 13 4.913 -10.225 4.079 1.00 0.00 C ATOM 222 SG CYS A 13 3.439 -9.233 4.427 1.00 0.00 S ATOM 0 H CYS A 13 4.377 -12.404 2.051 1.00 0.00 H new ATOM 0 HA CYS A 13 4.825 -9.548 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.859 -11.174 4.613 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.804 -9.708 4.436 1.00 0.00 H new ATOM 227 N VAL A 14 7.297 -9.989 1.912 1.00 0.00 N ATOM 228 CA VAL A 14 8.681 -10.302 1.563 1.00 0.00 C ATOM 229 C VAL A 14 9.557 -9.063 1.711 1.00 0.00 C ATOM 230 O VAL A 14 9.088 -7.939 1.532 1.00 0.00 O ATOM 231 CB VAL A 14 8.754 -10.815 0.124 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.284 -9.719 -0.833 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.199 -11.196 -0.207 1.00 0.00 C ATOM 0 H VAL A 14 7.069 -8.995 1.889 1.00 0.00 H new ATOM 0 HA VAL A 14 9.044 -11.075 2.240 1.00 0.00 H new ATOM 0 HB VAL A 14 8.113 -11.690 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.336 -10.085 -1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.255 -9.446 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.925 -8.844 -0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.253 -11.562 -1.232 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.840 -10.321 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.535 -11.977 0.475 1.00 0.00 H new ATOM 243 N CYS A 15 10.827 -9.272 2.045 1.00 0.00 N ATOM 244 CA CYS A 15 11.755 -8.156 2.222 1.00 0.00 C ATOM 245 C CYS A 15 13.145 -8.502 1.699 1.00 0.00 C ATOM 246 O CYS A 15 13.556 -9.662 1.719 1.00 0.00 O ATOM 247 CB CYS A 15 11.837 -7.781 3.706 1.00 0.00 C ATOM 248 SG CYS A 15 12.296 -6.039 3.867 1.00 0.00 S ATOM 0 H CYS A 15 11.236 -10.194 2.198 1.00 0.00 H new ATOM 0 HA CYS A 15 11.379 -7.308 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.877 -7.961 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.571 -8.409 4.210 1.00 0.00 H new ATOM 253 N VAL A 16 13.861 -7.481 1.229 1.00 0.00 N ATOM 254 CA VAL A 16 15.207 -7.680 0.700 1.00 0.00 C ATOM 255 C VAL A 16 16.238 -7.621 1.822 1.00 0.00 C ATOM 256 O VAL A 16 17.308 -8.181 1.647 1.00 0.00 O ATOM 257 CB VAL A 16 15.521 -6.604 -0.342 1.00 0.00 C ATOM 258 CG1 VAL A 16 14.388 -6.543 -1.369 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.653 -5.245 0.349 1.00 0.00 C ATOM 260 OXT VAL A 16 15.944 -7.014 2.838 1.00 0.00 O ATOM 0 H VAL A 16 13.534 -6.515 1.204 1.00 0.00 H new ATOM 0 HA VAL A 16 15.253 -8.664 0.233 1.00 0.00 H new ATOM 0 HB VAL A 16 16.457 -6.849 -0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 16 14.611 -5.777 -2.112 1.00 0.00 H new ATOM 0 HG12 VAL A 16 14.292 -7.510 -1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 16 13.453 -6.299 -0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 16 15.877 -4.479 -0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 16 14.718 -5.000 0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.459 -5.286 1.082 1.00 0.00 H new