USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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= -0.0117 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.133 -1.867 -1.557 1.00 0.00 N ATOM 60 CA PHE A 4 3.027 -2.745 -1.749 1.00 0.00 C ATOM 61 C PHE A 4 1.742 -1.994 -1.963 1.00 0.00 C ATOM 62 O PHE A 4 1.598 -0.834 -1.551 1.00 0.00 O ATOM 63 CB PHE A 4 2.917 -3.776 -0.604 1.00 0.00 C ATOM 64 CG PHE A 4 3.020 -3.205 0.794 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.893 -2.825 1.495 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.258 -3.056 1.401 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.996 -2.306 2.773 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.365 -2.538 2.672 1.00 0.00 C ATOM 69 CZ PHE A 4 3.232 -2.161 3.361 1.00 0.00 C ATOM 0 HA PHE A 4 3.214 -3.305 -2.665 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.964 -4.297 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.701 -4.522 -0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.920 -2.934 1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.151 -3.350 0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.106 -2.014 3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.337 -2.427 3.130 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.314 -1.754 4.358 1.00 0.00 H new ATOM 79 N ARG A 5 0.837 -2.646 -2.629 1.00 0.00 N ATOM 80 CA ARG A 5 -0.451 -2.106 -2.934 1.00 0.00 C ATOM 81 C ARG A 5 -1.419 -2.443 -1.820 1.00 0.00 C ATOM 82 O ARG A 5 -1.639 -3.617 -1.511 1.00 0.00 O ATOM 83 CB ARG A 5 -0.943 -2.677 -4.271 1.00 0.00 C ATOM 84 CG ARG A 5 -2.394 -2.374 -4.617 1.00 0.00 C ATOM 85 CD ARG A 5 -2.783 -3.046 -5.923 1.00 0.00 C ATOM 86 NE ARG A 5 -4.222 -2.956 -6.196 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.807 -3.262 -7.366 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.077 -3.670 -8.398 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.120 -3.167 -7.494 1.00 0.00 N ATOM 0 H ARG A 5 0.979 -3.592 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.385 -1.021 -3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.309 -2.289 -5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.809 -3.759 -4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.045 -2.721 -3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.537 -1.297 -4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.232 -2.585 -6.743 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.488 -4.095 -5.890 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.825 -2.636 -5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.065 -3.753 -8.305 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.529 -3.900 -9.283 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.689 -2.861 -6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.564 -3.399 -8.382 1.00 0.00 H new ATOM 103 N VAL A 6 -1.949 -1.437 -1.199 1.00 0.00 N ATOM 104 CA VAL A 6 -2.927 -1.618 -0.170 1.00 0.00 C ATOM 105 C VAL A 6 -4.232 -1.127 -0.715 1.00 0.00 C ATOM 106 O VAL A 6 -4.304 -0.009 -1.219 1.00 0.00 O ATOM 107 CB VAL A 6 -2.590 -0.809 1.118 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.616 -1.068 2.223 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.196 -1.125 1.614 1.00 0.00 C ATOM 0 H VAL A 6 -1.716 -0.463 -1.391 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.957 -2.672 0.107 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.631 0.248 0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.352 -0.489 3.108 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.606 -0.771 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.622 -2.129 2.473 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.990 -0.545 2.514 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.124 -2.188 1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.469 -0.869 0.843 1.00 0.00 H new ATOM 119 N CYS A 7 -5.228 -1.940 -0.678 1.00 0.00 N ATOM 120 CA CYS A 7 -6.517 -1.519 -1.112 1.00 0.00 C ATOM 121 C CYS A 7 -7.393 -1.381 0.088 1.00 0.00 C ATOM 122 O CYS A 7 -7.751 -2.360 0.746 1.00 0.00 O ATOM 123 CB CYS A 7 -7.098 -2.487 -2.138 1.00 0.00 C ATOM 124 SG CYS A 7 -6.106 -2.612 -3.672 1.00 0.00 S ATOM 0 H CYS A 7 -5.177 -2.905 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.445 -0.554 -1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.180 -3.476 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.109 -2.169 -2.394 1.00 0.00 H new ATOM 129 N TYR A 8 -7.687 -0.164 0.401 1.00 0.00 N ATOM 130 CA TYR A 8 -8.433 0.163 1.562 1.00 0.00 C ATOM 131 C TYR A 8 -9.728 0.796 1.126 1.00 0.00 C ATOM 132 O TYR A 8 -9.730 1.923 0.599 1.00 0.00 O ATOM 133 CB TYR A 8 -7.612 1.140 2.407 1.00 0.00 C ATOM 134 CG TYR A 8 -8.071 1.325 3.835 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.633 0.466 4.819 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.903 2.372 4.206 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.000 0.629 6.130 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.286 2.545 5.518 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.833 1.673 6.480 1.00 0.00 C ATOM 140 OH TYR A 8 -9.196 1.860 7.793 1.00 0.00 O ATOM 0 H TYR A 8 -7.409 0.644 -0.156 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.650 -0.724 2.157 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.577 0.798 2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.620 2.112 1.914 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.985 -0.355 4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.256 3.062 3.454 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.640 -0.055 6.884 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.939 3.361 5.790 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.784 2.641 7.862 1.00 0.00 H new ATOM 150 N ARG A 9 -10.808 0.039 1.251 1.00 0.00 N ATOM 151 CA ARG A 9 -12.166 0.502 0.944 1.00 0.00 C ATOM 152 C ARG A 9 -12.336 0.851 -0.532 1.00 0.00 C ATOM 153 O ARG A 9 -13.180 1.670 -0.899 1.00 0.00 O ATOM 154 CB ARG A 9 -12.550 1.675 1.858 1.00 0.00 C ATOM 155 CG ARG A 9 -12.651 1.274 3.314 1.00 0.00 C ATOM 156 CD ARG A 9 -12.959 2.450 4.210 1.00 0.00 C ATOM 157 NE ARG A 9 -13.211 2.016 5.588 1.00 0.00 N ATOM 158 CZ ARG A 9 -13.257 2.809 6.663 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.907 4.091 6.580 1.00 0.00 N ATOM 160 NH2 ARG A 9 -13.620 2.303 7.831 1.00 0.00 N ATOM 0 H ARG A 9 -10.772 -0.928 1.572 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.852 -0.321 1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.809 2.468 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.505 2.086 1.532 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.429 0.519 3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.713 0.816 3.629 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.125 3.151 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.830 2.983 3.829 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.365 1.019 5.740 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.599 4.479 5.688 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.947 4.685 7.408 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.862 1.315 7.906 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.658 2.901 8.656 1.00 0.00 H new ATOM 174 N GLY A 10 -11.574 0.184 -1.367 1.00 0.00 N ATOM 175 CA GLY A 10 -11.647 0.408 -2.792 1.00 0.00 C ATOM 176 C GLY A 10 -10.533 1.295 -3.292 1.00 0.00 C ATOM 177 O GLY A 10 -10.288 1.379 -4.490 1.00 0.00 O ATOM 0 H GLY A 10 -10.894 -0.521 -1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.606 -0.550 -3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.607 0.862 -3.037 1.00 0.00 H new ATOM 181 N ILE A 11 -9.860 1.962 -2.389 1.00 0.00 N ATOM 182 CA ILE A 11 -8.774 2.834 -2.762 1.00 0.00 C ATOM 183 C ILE A 11 -7.469 2.070 -2.645 1.00 0.00 C ATOM 184 O ILE A 11 -7.075 1.669 -1.546 1.00 0.00 O ATOM 185 CB ILE A 11 -8.722 4.087 -1.851 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.081 4.823 -1.842 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.593 5.034 -2.276 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.537 5.340 -3.198 1.00 0.00 C ATOM 0 H ILE A 11 -10.045 1.918 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.930 3.167 -3.788 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.513 3.750 -0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.842 4.146 -1.453 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.018 5.664 -1.151 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.581 5.904 -1.619 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.637 4.514 -2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.757 5.358 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.499 5.841 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.801 6.045 -3.585 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.638 4.505 -3.891 1.00 0.00 H new ATOM 200 N CYS A 12 -6.840 1.833 -3.756 1.00 0.00 N ATOM 201 CA CYS A 12 -5.585 1.128 -3.776 1.00 0.00 C ATOM 202 C CYS A 12 -4.446 2.108 -3.888 1.00 0.00 C ATOM 203 O CYS A 12 -4.335 2.850 -4.869 1.00 0.00 O ATOM 204 CB CYS A 12 -5.539 0.124 -4.922 1.00 0.00 C ATOM 205 SG CYS A 12 -6.856 -1.149 -4.871 1.00 0.00 S ATOM 0 H CYS A 12 -7.177 2.120 -4.675 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.487 0.574 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.611 0.665 -5.865 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.569 -0.374 -4.913 1.00 0.00 H new ATOM 210 N TYR A 13 -3.628 2.131 -2.880 1.00 0.00 N ATOM 211 CA TYR A 13 -2.505 3.025 -2.811 1.00 0.00 C ATOM 212 C TYR A 13 -1.228 2.244 -2.603 1.00 0.00 C ATOM 213 O TYR A 13 -1.267 1.030 -2.367 1.00 0.00 O ATOM 214 CB TYR A 13 -2.707 4.073 -1.704 1.00 0.00 C ATOM 215 CG TYR A 13 -2.973 3.509 -0.318 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.935 3.237 0.562 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.269 3.259 0.108 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.182 2.735 1.816 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.522 2.757 1.358 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.480 2.497 2.209 1.00 0.00 C ATOM 221 OH TYR A 13 -3.735 1.995 3.452 1.00 0.00 O ATOM 0 H TYR A 13 -3.721 1.521 -2.068 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.426 3.560 -3.757 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.820 4.704 -1.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.542 4.716 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.916 3.423 0.256 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.094 3.464 -0.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.364 2.528 2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.538 2.567 1.671 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.702 1.887 3.569 1.00 0.00 H new ATOM 231 N ARG A 14 -0.108 2.913 -2.711 1.00 0.00 N ATOM 232 CA ARG A 14 1.180 2.278 -2.538 1.00 0.00 C ATOM 233 C ARG A 14 1.749 2.664 -1.199 1.00 0.00 C ATOM 234 O ARG A 14 1.835 3.853 -0.867 1.00 0.00 O ATOM 235 CB ARG A 14 2.195 2.660 -3.648 1.00 0.00 C ATOM 236 CG ARG A 14 1.863 2.191 -5.070 1.00 0.00 C ATOM 237 CD ARG A 14 0.670 2.922 -5.662 1.00 0.00 C ATOM 238 NE ARG A 14 0.369 2.473 -7.016 1.00 0.00 N ATOM 239 CZ ARG A 14 -0.647 2.908 -7.764 1.00 0.00 C ATOM 240 NH1 ARG A 14 -1.504 3.809 -7.289 1.00 0.00 N ATOM 241 NH2 ARG A 14 -0.800 2.444 -8.990 1.00 0.00 N ATOM 0 H ARG A 14 -0.060 3.910 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 14 1.018 1.202 -2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.294 3.745 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.169 2.255 -3.374 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.732 2.342 -5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.659 1.120 -5.057 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.202 2.766 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.870 3.993 -5.672 1.00 0.00 H new ATOM 0 HE ARG A 14 0.985 1.770 -7.425 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.388 4.175 -6.344 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.277 4.134 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.144 1.757 -9.361 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.575 2.773 -9.567 1.00 0.00 H new ATOM 255 N LYS A 15 2.107 1.695 -0.429 1.00 0.00 N ATOM 256 CA LYS A 15 2.707 1.933 0.847 1.00 0.00 C ATOM 257 C LYS A 15 4.056 1.237 0.829 1.00 0.00 C ATOM 258 O LYS A 15 4.141 0.069 0.474 1.00 0.00 O ATOM 259 CB LYS A 15 1.788 1.400 1.950 1.00 0.00 C ATOM 260 CG LYS A 15 2.078 1.943 3.336 1.00 0.00 C ATOM 261 CD LYS A 15 0.994 1.527 4.314 1.00 0.00 C ATOM 262 CE LYS A 15 1.113 2.275 5.629 1.00 0.00 C ATOM 263 NZ LYS A 15 0.056 1.889 6.579 1.00 0.00 N ATOM 0 H LYS A 15 1.993 0.709 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 15 2.850 2.995 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.756 1.638 1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.868 0.313 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.045 1.577 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.144 3.030 3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.014 1.716 3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.060 0.455 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.089 2.077 6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.059 3.348 5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.173 2.422 7.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.875 2.101 6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.123 0.870 6.777 1.00 0.00 H new