USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0453 (180deg=-0.307) USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.166 1.253 -2.794 1.00 0.00 N ATOM 62 CA PHE A 4 2.989 1.532 -3.548 1.00 0.00 C ATOM 63 C PHE A 4 1.806 1.652 -2.598 1.00 0.00 C ATOM 64 O PHE A 4 1.818 1.072 -1.505 1.00 0.00 O ATOM 65 CB PHE A 4 2.779 0.461 -4.635 1.00 0.00 C ATOM 66 CG PHE A 4 2.700 -0.962 -4.140 1.00 0.00 C ATOM 67 CD1 PHE A 4 3.848 -1.728 -4.012 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.491 -1.533 -3.825 1.00 0.00 C ATOM 69 CE1 PHE A 4 3.781 -3.032 -3.579 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.417 -2.834 -3.388 1.00 0.00 C ATOM 71 CZ PHE A 4 2.566 -3.584 -3.266 1.00 0.00 C ATOM 0 HA PHE A 4 3.092 2.482 -4.072 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.860 0.691 -5.174 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.596 0.532 -5.353 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.807 -1.296 -4.255 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.586 -0.952 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.683 -3.619 -3.486 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.459 -3.268 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.510 -4.607 -2.924 1.00 0.00 H new ATOM 81 N ARG A 5 0.821 2.416 -2.978 1.00 0.00 N ATOM 82 CA ARG A 5 -0.313 2.672 -2.116 1.00 0.00 C ATOM 83 C ARG A 5 -1.462 1.782 -2.512 1.00 0.00 C ATOM 84 O ARG A 5 -1.876 1.782 -3.675 1.00 0.00 O ATOM 85 CB ARG A 5 -0.744 4.124 -2.265 1.00 0.00 C ATOM 86 CG ARG A 5 -1.712 4.613 -1.218 1.00 0.00 C ATOM 87 CD ARG A 5 -2.142 6.037 -1.520 1.00 0.00 C ATOM 88 NE ARG A 5 -2.760 6.682 -0.361 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.756 7.564 -0.407 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.383 7.810 -1.543 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.141 8.177 0.699 1.00 0.00 N ATOM 0 H ARG A 5 0.775 2.879 -3.886 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.030 2.471 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.144 4.755 -2.240 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.199 4.253 -3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.585 3.961 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.246 4.568 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.276 6.617 -1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.847 6.034 -2.351 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.397 6.435 0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.105 7.322 -2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.145 8.487 -1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.675 7.974 1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.904 8.854 0.668 1.00 0.00 H new ATOM 105 N VAL A 6 -1.963 1.026 -1.592 1.00 0.00 N ATOM 106 CA VAL A 6 -3.116 0.205 -1.849 1.00 0.00 C ATOM 107 C VAL A 6 -4.249 0.687 -0.975 1.00 0.00 C ATOM 108 O VAL A 6 -4.073 0.869 0.231 1.00 0.00 O ATOM 109 CB VAL A 6 -2.857 -1.312 -1.602 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.111 -2.135 -1.885 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.731 -1.806 -2.475 1.00 0.00 C ATOM 0 H VAL A 6 -1.593 0.955 -0.644 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.367 0.301 -2.905 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.583 -1.433 -0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.902 -3.190 -1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.917 -1.807 -1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.410 -1.997 -2.924 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.565 -2.867 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.991 -1.658 -3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.822 -1.250 -2.245 1.00 0.00 H new ATOM 121 N CYS A 7 -5.367 0.946 -1.579 1.00 0.00 N ATOM 122 CA CYS A 7 -6.523 1.379 -0.867 1.00 0.00 C ATOM 123 C CYS A 7 -7.547 0.276 -0.861 1.00 0.00 C ATOM 124 O CYS A 7 -7.843 -0.334 -1.903 1.00 0.00 O ATOM 125 CB CYS A 7 -7.098 2.659 -1.485 1.00 0.00 C ATOM 126 SG CYS A 7 -5.961 4.093 -1.449 1.00 0.00 S ATOM 0 H CYS A 7 -5.501 0.862 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.244 1.610 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.374 2.456 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.014 2.924 -0.956 1.00 0.00 H new ATOM 131 N TYR A 8 -8.031 -0.018 0.299 1.00 0.00 N ATOM 132 CA TYR A 8 -9.012 -1.028 0.502 1.00 0.00 C ATOM 133 C TYR A 8 -10.183 -0.427 1.234 1.00 0.00 C ATOM 134 O TYR A 8 -10.078 -0.140 2.415 1.00 0.00 O ATOM 135 CB TYR A 8 -8.400 -2.161 1.323 1.00 0.00 C ATOM 136 CG TYR A 8 -9.353 -3.282 1.641 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.826 -4.126 0.651 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.771 -3.499 2.939 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.689 -5.152 0.948 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.630 -4.517 3.245 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.089 -5.343 2.250 1.00 0.00 C ATOM 142 OH TYR A 8 -11.944 -6.359 2.557 1.00 0.00 O ATOM 0 H TYR A 8 -7.745 0.453 1.157 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.352 -1.426 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.547 -2.568 0.779 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.016 -1.751 2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.511 -3.975 -0.371 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.413 -2.853 3.727 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.051 -5.803 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.946 -4.671 4.266 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.124 -6.355 3.520 1.00 0.00 H new ATOM 152 N ARG A 9 -11.260 -0.154 0.508 1.00 0.00 N ATOM 153 CA ARG A 9 -12.504 0.415 1.075 1.00 0.00 C ATOM 154 C ARG A 9 -12.261 1.802 1.694 1.00 0.00 C ATOM 155 O ARG A 9 -13.054 2.283 2.507 1.00 0.00 O ATOM 156 CB ARG A 9 -13.116 -0.534 2.130 1.00 0.00 C ATOM 157 CG ARG A 9 -13.551 -1.895 1.604 1.00 0.00 C ATOM 158 CD ARG A 9 -14.616 -1.757 0.536 1.00 0.00 C ATOM 159 NE ARG A 9 -15.171 -3.049 0.131 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.092 -3.214 -0.826 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.465 -2.184 -1.578 1.00 0.00 N ATOM 162 NH2 ARG A 9 -16.615 -4.410 -1.048 1.00 0.00 N ATOM 0 H ARG A 9 -11.308 -0.317 -0.498 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.210 0.528 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.386 -0.686 2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.979 -0.043 2.579 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.689 -2.422 1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.934 -2.500 2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.419 -1.120 0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.191 -1.258 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.832 -3.882 0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.049 -1.265 -1.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.167 -2.312 -2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.316 -5.209 -0.489 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.317 -4.532 -1.778 1.00 0.00 H new ATOM 176 N GLY A 10 -11.201 2.445 1.268 1.00 0.00 N ATOM 177 CA GLY A 10 -10.842 3.732 1.793 1.00 0.00 C ATOM 178 C GLY A 10 -9.572 3.667 2.612 1.00 0.00 C ATOM 179 O GLY A 10 -8.857 4.663 2.748 1.00 0.00 O ATOM 0 H GLY A 10 -10.568 2.090 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.710 4.436 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.655 4.113 2.411 1.00 0.00 H new ATOM 183 N ILE A 11 -9.279 2.490 3.141 1.00 0.00 N ATOM 184 CA ILE A 11 -8.088 2.275 3.938 1.00 0.00 C ATOM 185 C ILE A 11 -6.884 2.195 3.010 1.00 0.00 C ATOM 186 O ILE A 11 -6.688 1.197 2.319 1.00 0.00 O ATOM 187 CB ILE A 11 -8.150 0.962 4.819 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.286 0.989 5.874 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.816 0.692 5.505 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.681 0.751 5.333 1.00 0.00 C ATOM 0 H ILE A 11 -9.861 1.660 3.029 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.008 3.115 4.628 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.370 0.151 4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.074 0.233 6.631 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.270 1.956 6.376 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.891 -0.217 6.102 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.038 0.567 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.563 1.532 6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.400 0.790 6.151 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.923 1.520 4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.725 -0.229 4.858 1.00 0.00 H new ATOM 202 N CYS A 12 -6.132 3.250 2.946 1.00 0.00 N ATOM 203 CA CYS A 12 -4.961 3.275 2.110 1.00 0.00 C ATOM 204 C CYS A 12 -3.722 3.063 2.934 1.00 0.00 C ATOM 205 O CYS A 12 -3.470 3.791 3.914 1.00 0.00 O ATOM 206 CB CYS A 12 -4.870 4.578 1.341 1.00 0.00 C ATOM 207 SG CYS A 12 -6.341 4.952 0.345 1.00 0.00 S ATOM 0 H CYS A 12 -6.305 4.112 3.464 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.043 2.462 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.704 5.393 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.000 4.541 0.686 1.00 0.00 H new ATOM 212 N TYR A 13 -2.979 2.069 2.571 1.00 0.00 N ATOM 213 CA TYR A 13 -1.756 1.742 3.240 1.00 0.00 C ATOM 214 C TYR A 13 -0.610 1.724 2.254 1.00 0.00 C ATOM 215 O TYR A 13 -0.812 1.494 1.042 1.00 0.00 O ATOM 216 CB TYR A 13 -1.879 0.405 4.000 1.00 0.00 C ATOM 217 CG TYR A 13 -2.397 -0.764 3.174 1.00 0.00 C ATOM 218 CD1 TYR A 13 -3.761 -1.015 3.085 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.529 -1.621 2.505 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.246 -2.078 2.363 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.009 -2.689 1.774 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.372 -2.914 1.709 1.00 0.00 C ATOM 223 OH TYR A 13 -3.861 -3.979 0.990 1.00 0.00 O ATOM 0 H TYR A 13 -3.205 1.451 1.791 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.548 2.512 3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.900 0.141 4.400 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.543 0.550 4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.454 -0.361 3.594 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.464 -1.448 2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.310 -2.257 2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.325 -3.345 1.256 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.116 -4.471 0.587 1.00 0.00 H new ATOM 233 N ARG A 14 0.571 1.981 2.753 1.00 0.00 N ATOM 234 CA ARG A 14 1.746 2.016 1.933 1.00 0.00 C ATOM 235 C ARG A 14 2.444 0.662 2.008 1.00 0.00 C ATOM 236 O ARG A 14 3.071 0.312 3.029 1.00 0.00 O ATOM 237 CB ARG A 14 2.680 3.149 2.392 1.00 0.00 C ATOM 238 CG ARG A 14 3.917 3.327 1.529 1.00 0.00 C ATOM 239 CD ARG A 14 4.862 4.382 2.097 1.00 0.00 C ATOM 240 NE ARG A 14 5.405 3.989 3.404 1.00 0.00 N ATOM 241 CZ ARG A 14 6.502 4.499 3.978 1.00 0.00 C ATOM 242 NH1 ARG A 14 7.215 5.424 3.357 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.887 4.060 5.169 1.00 0.00 N ATOM 0 H ARG A 14 0.742 2.172 3.740 1.00 0.00 H new ATOM 0 HA ARG A 14 1.470 2.214 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.120 4.084 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.992 2.954 3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.442 2.375 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.618 3.613 0.521 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.682 4.547 1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.331 5.329 2.195 1.00 0.00 H new ATOM 0 HE ARG A 14 4.903 3.265 3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.930 5.753 2.435 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.049 5.808 3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.348 3.336 5.644 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.722 4.446 5.609 1.00 0.00 H new ATOM 257 N LYS A 15 2.315 -0.105 0.969 1.00 0.00 N ATOM 258 CA LYS A 15 2.901 -1.400 0.937 1.00 0.00 C ATOM 259 C LYS A 15 4.237 -1.306 0.218 1.00 0.00 C ATOM 260 O LYS A 15 4.317 -0.785 -0.896 1.00 0.00 O ATOM 261 CB LYS A 15 1.955 -2.401 0.271 1.00 0.00 C ATOM 262 CG LYS A 15 2.397 -3.843 0.412 1.00 0.00 C ATOM 263 CD LYS A 15 1.385 -4.801 -0.188 1.00 0.00 C ATOM 264 CE LYS A 15 1.829 -6.245 -0.032 1.00 0.00 C ATOM 265 NZ LYS A 15 1.956 -6.631 1.385 1.00 0.00 N ATOM 0 H LYS A 15 1.802 0.152 0.126 1.00 0.00 H new ATOM 0 HA LYS A 15 3.074 -1.764 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.961 -2.291 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.870 -2.158 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.361 -3.978 -0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.540 -4.078 1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.418 -4.662 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.248 -4.573 -1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.111 -6.901 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.786 -6.387 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.026 -7.666 1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.811 -6.197 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.121 -6.303 1.910 1.00 0.00 H new