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= -0.0915 USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.388 -2.792 2.530 1.00 0.00 N ATOM 66 CA LEU A 5 11.959 -2.642 2.777 1.00 0.00 C ATOM 67 C LEU A 5 11.250 -3.986 2.638 1.00 0.00 C ATOM 68 O LEU A 5 11.691 -4.854 1.884 1.00 0.00 O ATOM 69 CB LEU A 5 11.357 -1.628 1.791 1.00 0.00 C ATOM 70 CG LEU A 5 11.091 -2.299 0.433 1.00 0.00 C ATOM 71 CD1 LEU A 5 9.749 -3.055 0.459 1.00 0.00 C ATOM 72 CD2 LEU A 5 11.057 -1.226 -0.660 1.00 0.00 C ATOM 0 HA LEU A 5 11.819 -2.277 3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.428 -1.226 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.038 -0.787 1.662 1.00 0.00 H new ATOM 0 HG LEU A 5 11.888 -3.014 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.577 -3.524 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.778 -3.822 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.941 -2.355 0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.869 -1.696 -1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.263 -0.511 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.015 -0.707 -0.690 1.00 0.00 H new ATOM 84 N CYS A 6 10.151 -4.150 3.374 1.00 0.00 N ATOM 85 CA CYS A 6 9.386 -5.394 3.325 1.00 0.00 C ATOM 86 C CYS A 6 8.023 -5.169 2.680 1.00 0.00 C ATOM 87 O CYS A 6 7.116 -4.611 3.298 1.00 0.00 O ATOM 88 CB CYS A 6 9.202 -5.956 4.736 1.00 0.00 C ATOM 89 SG CYS A 6 10.802 -6.038 5.584 1.00 0.00 S ATOM 0 H CYS A 6 9.774 -3.444 4.006 1.00 0.00 H new ATOM 0 HA CYS A 6 9.943 -6.110 2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.514 -5.326 5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.757 -6.950 4.685 1.00 0.00 H new ATOM 94 N TYR A 7 7.890 -5.615 1.436 1.00 0.00 N ATOM 95 CA TYR A 7 6.636 -5.470 0.708 1.00 0.00 C ATOM 96 C TYR A 7 5.563 -6.365 1.321 1.00 0.00 C ATOM 97 O TYR A 7 5.693 -7.590 1.321 1.00 0.00 O ATOM 98 CB TYR A 7 6.840 -5.851 -0.760 1.00 0.00 C ATOM 99 CG TYR A 7 7.505 -4.710 -1.486 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.807 -3.514 -1.684 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.813 -4.846 -1.961 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.416 -2.453 -2.359 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.423 -3.784 -2.636 1.00 0.00 C ATOM 104 CZ TYR A 7 8.726 -2.586 -2.835 1.00 0.00 C ATOM 105 OH TYR A 7 9.329 -1.539 -3.501 1.00 0.00 O ATOM 0 H TYR A 7 8.633 -6.078 0.912 1.00 0.00 H new ATOM 0 HA TYR A 7 6.313 -4.431 0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.453 -6.749 -0.832 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.881 -6.082 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.797 -3.411 -1.315 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.351 -5.770 -1.807 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.876 -1.530 -2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.433 -3.888 -3.004 1.00 0.00 H new ATOM 0 HH TYR A 7 10.237 -1.798 -3.763 1.00 0.00 H new ATOM 115 N CYS A 8 4.505 -5.749 1.843 1.00 0.00 N ATOM 116 CA CYS A 8 3.414 -6.502 2.458 1.00 0.00 C ATOM 117 C CYS A 8 2.125 -6.334 1.660 1.00 0.00 C ATOM 118 O CYS A 8 1.589 -5.231 1.550 1.00 0.00 O ATOM 119 CB CYS A 8 3.199 -6.034 3.900 1.00 0.00 C ATOM 120 SG CYS A 8 4.310 -6.947 4.999 1.00 0.00 S ATOM 0 H CYS A 8 4.380 -4.737 1.853 1.00 0.00 H new ATOM 0 HA CYS A 8 3.685 -7.558 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.390 -4.964 3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.163 -6.196 4.196 1.00 0.00 H new ATOM 125 N ARG A 9 1.634 -7.438 1.105 1.00 0.00 N ATOM 126 CA ARG A 9 0.407 -7.416 0.316 1.00 0.00 C ATOM 127 C ARG A 9 -0.468 -8.617 0.661 1.00 0.00 C ATOM 128 O ARG A 9 0.037 -9.698 0.964 1.00 0.00 O ATOM 129 CB ARG A 9 0.742 -7.445 -1.178 1.00 0.00 C ATOM 130 CG ARG A 9 1.556 -6.202 -1.551 1.00 0.00 C ATOM 131 CD ARG A 9 1.423 -5.934 -3.052 1.00 0.00 C ATOM 132 NE ARG A 9 0.039 -5.613 -3.384 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.351 -5.462 -4.645 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.509 -5.608 -5.615 1.00 0.00 N ATOM 135 NH2 ARG A 9 -1.595 -5.171 -4.912 1.00 0.00 N ATOM 0 H ARG A 9 2.067 -8.358 1.187 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.135 -6.500 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.307 -8.346 -1.416 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.176 -7.480 -1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.203 -5.340 -0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.604 -6.349 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.075 -5.110 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.747 -6.809 -3.616 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.643 -5.502 -2.633 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.480 -5.838 -5.405 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.210 -5.492 -6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.267 -5.060 -4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.895 -5.055 -5.880 1.00 0.00 H new ATOM 149 N ARG A 10 -1.781 -8.420 0.617 1.00 0.00 N ATOM 150 CA ARG A 10 -2.715 -9.496 0.927 1.00 0.00 C ATOM 151 C ARG A 10 -2.275 -10.245 2.179 1.00 0.00 C ATOM 152 O ARG A 10 -2.185 -9.664 3.261 1.00 0.00 O ATOM 153 CB ARG A 10 -2.797 -10.465 -0.258 1.00 0.00 C ATOM 154 CG ARG A 10 -3.410 -9.749 -1.474 1.00 0.00 C ATOM 155 CD ARG A 10 -2.575 -10.038 -2.724 1.00 0.00 C ATOM 156 NE ARG A 10 -3.088 -9.279 -3.859 1.00 0.00 N ATOM 157 CZ ARG A 10 -4.133 -9.710 -4.560 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.722 -10.829 -4.232 1.00 0.00 N ATOM 159 NH2 ARG A 10 -4.571 -9.014 -5.571 1.00 0.00 N ATOM 0 H ARG A 10 -2.220 -7.533 0.372 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.698 -9.063 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.803 -10.836 -0.506 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.403 -11.331 0.009 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.436 -10.085 -1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.450 -8.675 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.533 -9.775 -2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.601 -11.104 -2.949 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.637 -8.402 -4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.380 -11.372 -3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.523 -11.160 -4.769 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.112 -8.139 -5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.372 -9.344 -6.109 1.00 0.00 H new ATOM 173 N ARG A 11 -2.005 -11.542 2.032 1.00 0.00 N ATOM 174 CA ARG A 11 -1.578 -12.364 3.160 1.00 0.00 C ATOM 175 C ARG A 11 -0.171 -12.908 2.929 1.00 0.00 C ATOM 176 O ARG A 11 0.082 -14.100 3.106 1.00 0.00 O ATOM 177 CB ARG A 11 -2.550 -13.531 3.346 1.00 0.00 C ATOM 178 CG ARG A 11 -3.927 -12.991 3.746 1.00 0.00 C ATOM 179 CD ARG A 11 -5.008 -14.011 3.368 1.00 0.00 C ATOM 180 NE ARG A 11 -4.461 -15.361 3.402 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.235 -16.420 3.178 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.503 -16.258 2.920 1.00 0.00 N ATOM 183 NH2 ARG A 11 -4.726 -17.621 3.215 1.00 0.00 N ATOM 0 H ARG A 11 -2.074 -12.043 1.146 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.571 -11.743 4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.627 -14.105 2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.177 -14.210 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.955 -12.796 4.818 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.117 -12.042 3.244 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.848 -13.934 4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.393 -13.792 2.372 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.470 -15.496 3.601 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.901 -15.320 2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.096 -17.070 2.748 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.734 -17.749 3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.320 -18.432 3.043 1.00 0.00 H new ATOM 197 N PHE A 12 0.742 -12.026 2.537 1.00 0.00 N ATOM 198 CA PHE A 12 2.122 -12.429 2.287 1.00 0.00 C ATOM 199 C PHE A 12 3.043 -11.210 2.333 1.00 0.00 C ATOM 200 O PHE A 12 2.680 -10.131 1.865 1.00 0.00 O ATOM 201 CB PHE A 12 2.227 -13.117 0.917 1.00 0.00 C ATOM 202 CG PHE A 12 3.026 -14.396 1.040 1.00 0.00 C ATOM 203 CD1 PHE A 12 4.357 -14.348 1.470 1.00 0.00 C ATOM 204 CD2 PHE A 12 2.436 -15.625 0.725 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.098 -15.532 1.585 1.00 0.00 C ATOM 206 CE2 PHE A 12 3.176 -16.808 0.840 1.00 0.00 C ATOM 207 CZ PHE A 12 4.507 -16.761 1.270 1.00 0.00 C ATOM 0 H PHE A 12 0.554 -11.035 2.386 1.00 0.00 H new ATOM 0 HA PHE A 12 2.430 -13.131 3.061 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.230 -13.337 0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.704 -12.448 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.813 -13.399 1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.409 -15.661 0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.125 -15.496 1.917 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.720 -17.756 0.597 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.078 -17.673 1.359 1.00 0.00 H new ATOM 217 N CYS A 13 4.232 -11.390 2.901 1.00 0.00 N ATOM 218 CA CYS A 13 5.192 -10.295 3.004 1.00 0.00 C ATOM 219 C CYS A 13 6.585 -10.748 2.577 1.00 0.00 C ATOM 220 O CYS A 13 7.026 -11.844 2.923 1.00 0.00 O ATOM 221 CB CYS A 13 5.242 -9.774 4.442 1.00 0.00 C ATOM 222 SG CYS A 13 3.718 -8.870 4.812 1.00 0.00 S ATOM 0 H CYS A 13 4.552 -12.275 3.294 1.00 0.00 H new ATOM 0 HA CYS A 13 4.866 -9.496 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.362 -10.605 5.137 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.105 -9.122 4.574 1.00 0.00 H new ATOM 227 N VAL A 14 7.273 -9.890 1.825 1.00 0.00 N ATOM 228 CA VAL A 14 8.621 -10.199 1.355 1.00 0.00 C ATOM 229 C VAL A 14 9.531 -8.992 1.556 1.00 0.00 C ATOM 230 O VAL A 14 9.102 -7.850 1.395 1.00 0.00 O ATOM 231 CB VAL A 14 8.587 -10.577 -0.128 1.00 0.00 C ATOM 232 CG1 VAL A 14 9.982 -11.019 -0.573 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.599 -11.728 -0.337 1.00 0.00 C ATOM 0 H VAL A 14 6.920 -8.980 1.530 1.00 0.00 H new ATOM 0 HA VAL A 14 9.009 -11.041 1.929 1.00 0.00 H new ATOM 0 HB VAL A 14 8.273 -9.715 -0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.959 -11.288 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.688 -10.202 -0.422 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.295 -11.882 0.015 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.574 -11.998 -1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.915 -12.590 0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.604 -11.416 -0.018 1.00 0.00 H new ATOM 243 N CYS A 15 10.785 -9.250 1.918 1.00 0.00 N ATOM 244 CA CYS A 15 11.743 -8.168 2.150 1.00 0.00 C ATOM 245 C CYS A 15 13.044 -8.421 1.397 1.00 0.00 C ATOM 246 O CYS A 15 13.456 -9.566 1.211 1.00 0.00 O ATOM 247 CB CYS A 15 12.019 -8.041 3.655 1.00 0.00 C ATOM 248 SG CYS A 15 12.162 -6.293 4.108 1.00 0.00 S ATOM 0 H CYS A 15 11.161 -10.188 2.056 1.00 0.00 H new ATOM 0 HA CYS A 15 11.314 -7.237 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.214 -8.508 4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.938 -8.569 3.911 1.00 0.00 H new ATOM 253 N VAL A 16 13.686 -7.336 0.965 1.00 0.00 N ATOM 254 CA VAL A 16 14.942 -7.442 0.231 1.00 0.00 C ATOM 255 C VAL A 16 16.128 -7.242 1.170 1.00 0.00 C ATOM 256 O VAL A 16 15.894 -7.008 2.345 1.00 0.00 O ATOM 257 CB VAL A 16 14.986 -6.392 -0.882 1.00 0.00 C ATOM 258 CG1 VAL A 16 14.088 -6.832 -2.041 1.00 0.00 C ATOM 259 CG2 VAL A 16 14.490 -5.050 -0.337 1.00 0.00 C ATOM 260 OXT VAL A 16 17.251 -7.325 0.702 1.00 0.00 O ATOM 0 H VAL A 16 13.358 -6.381 1.110 1.00 0.00 H new ATOM 0 HA VAL A 16 15.004 -8.438 -0.207 1.00 0.00 H new ATOM 0 HB VAL A 16 16.011 -6.286 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 16 14.121 -6.083 -2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 16 14.439 -7.787 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 16 13.063 -6.940 -1.686 1.00 0.00 H new ATOM 0 HG21 VAL A 16 14.521 -4.302 -1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 16 13.466 -5.158 0.020 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.130 -4.733 0.487 1.00 0.00 H new