USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 41 N ARG A 4 0.132 -3.798 -4.618 1.00 0.00 N ATOM 42 CA ARG A 4 -0.609 -3.324 -3.464 1.00 0.00 C ATOM 43 C ARG A 4 -0.696 -1.806 -3.483 1.00 0.00 C ATOM 44 O ARG A 4 0.175 -1.132 -4.040 1.00 0.00 O ATOM 45 CB ARG A 4 0.037 -3.806 -2.160 1.00 0.00 C ATOM 46 CG ARG A 4 1.419 -3.231 -1.896 1.00 0.00 C ATOM 47 CD ARG A 4 1.989 -3.768 -0.594 1.00 0.00 C ATOM 48 NE ARG A 4 3.289 -3.186 -0.270 1.00 0.00 N ATOM 49 CZ ARG A 4 4.001 -3.523 0.806 1.00 0.00 C ATOM 50 NH1 ARG A 4 3.553 -4.460 1.637 1.00 0.00 N ATOM 51 NH2 ARG A 4 5.165 -2.934 1.042 1.00 0.00 N ATOM 0 HA ARG A 4 -1.617 -3.736 -3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.617 -3.547 -1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.107 -4.893 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.086 -3.482 -2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.363 -2.143 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.290 -3.562 0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.087 -4.851 -0.663 1.00 0.00 H new ATOM 0 HE ARG A 4 3.673 -2.483 -0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.663 -4.923 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.100 -4.716 2.459 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.516 -2.223 0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.709 -3.192 1.865 1.00 0.00 H new ATOM 65 N LEU A 5 -1.764 -1.282 -2.915 1.00 0.00 N ATOM 66 CA LEU A 5 -1.948 0.152 -2.809 1.00 0.00 C ATOM 67 C LEU A 5 -1.924 0.575 -1.351 1.00 0.00 C ATOM 68 O LEU A 5 -2.742 0.117 -0.555 1.00 0.00 O ATOM 69 CB LEU A 5 -3.280 0.568 -3.435 1.00 0.00 C ATOM 70 CG LEU A 5 -3.475 0.170 -4.897 1.00 0.00 C ATOM 71 CD1 LEU A 5 -4.824 0.656 -5.398 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.357 0.728 -5.762 1.00 0.00 C ATOM 0 H LEU A 5 -2.524 -1.834 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.134 0.642 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.089 0.133 -2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.376 1.651 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.446 -0.918 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.951 0.366 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.617 0.210 -4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.873 1.742 -5.315 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.517 0.432 -6.799 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.351 1.816 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.400 0.337 -5.416 1.00 0.00 H new ATOM 84 N CYS A 6 -0.980 1.431 -1.003 1.00 0.00 N ATOM 85 CA CYS A 6 -0.894 1.969 0.345 1.00 0.00 C ATOM 86 C CYS A 6 -1.024 3.482 0.310 1.00 0.00 C ATOM 87 O CYS A 6 -0.221 4.171 -0.318 1.00 0.00 O ATOM 88 CB CYS A 6 0.425 1.568 1.011 1.00 0.00 C ATOM 89 SG CYS A 6 0.564 -0.210 1.390 1.00 0.00 S ATOM 0 H CYS A 6 -0.258 1.771 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.712 1.553 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.250 1.854 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.539 2.135 1.935 1.00 0.00 H new ATOM 94 N TYR A 7 -2.045 3.996 0.974 1.00 0.00 N ATOM 95 CA TYR A 7 -2.280 5.428 1.010 1.00 0.00 C ATOM 96 C TYR A 7 -2.515 5.890 2.435 1.00 0.00 C ATOM 97 O TYR A 7 -3.439 5.419 3.105 1.00 0.00 O ATOM 98 CB TYR A 7 -3.488 5.806 0.149 1.00 0.00 C ATOM 99 CG TYR A 7 -3.350 5.420 -1.306 1.00 0.00 C ATOM 100 CD1 TYR A 7 -4.085 4.369 -1.838 1.00 0.00 C ATOM 101 CD2 TYR A 7 -2.482 6.105 -2.147 1.00 0.00 C ATOM 102 CE1 TYR A 7 -3.958 4.011 -3.164 1.00 0.00 C ATOM 103 CE2 TYR A 7 -2.350 5.752 -3.476 1.00 0.00 C ATOM 104 CZ TYR A 7 -3.089 4.704 -3.978 1.00 0.00 C ATOM 105 OH TYR A 7 -2.961 4.351 -5.302 1.00 0.00 O ATOM 0 H TYR A 7 -2.724 3.442 1.496 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.394 5.921 0.611 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.377 5.327 0.559 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.646 6.882 0.215 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.767 3.823 -1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.901 6.927 -1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.537 3.191 -3.562 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.671 6.295 -4.117 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.309 4.940 -5.736 1.00 0.00 H new ATOM 115 N CYS A 8 -1.678 6.804 2.900 1.00 0.00 N ATOM 116 CA CYS A 8 -1.850 7.385 4.219 1.00 0.00 C ATOM 117 C CYS A 8 -2.335 8.821 4.070 1.00 0.00 C ATOM 118 O CYS A 8 -1.648 9.659 3.478 1.00 0.00 O ATOM 119 CB CYS A 8 -0.533 7.363 5.005 1.00 0.00 C ATOM 120 SG CYS A 8 0.339 5.754 5.034 1.00 0.00 S ATOM 0 H CYS A 8 -0.874 7.158 2.383 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.584 6.796 4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.136 8.112 4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.738 7.664 6.032 1.00 0.00 H new ATOM 125 N ARG A 9 -3.518 9.099 4.594 1.00 0.00 N ATOM 126 CA ARG A 9 -4.126 10.415 4.465 1.00 0.00 C ATOM 127 C ARG A 9 -4.726 10.844 5.793 1.00 0.00 C ATOM 128 O ARG A 9 -5.674 10.230 6.285 1.00 0.00 O ATOM 129 CB ARG A 9 -5.206 10.406 3.379 1.00 0.00 C ATOM 130 CG ARG A 9 -4.672 10.103 1.986 1.00 0.00 C ATOM 131 CD ARG A 9 -5.794 9.999 0.966 1.00 0.00 C ATOM 132 NE ARG A 9 -6.720 8.910 1.275 1.00 0.00 N ATOM 133 CZ ARG A 9 -7.789 8.608 0.534 1.00 0.00 C ATOM 134 NH1 ARG A 9 -8.050 9.293 -0.572 1.00 0.00 N ATOM 135 NH2 ARG A 9 -8.589 7.613 0.895 1.00 0.00 N ATOM 0 H ARG A 9 -4.080 8.427 5.116 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.352 11.127 4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.962 9.665 3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.702 11.376 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.977 10.886 1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.111 9.169 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.341 10.941 0.933 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.369 9.842 -0.025 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.538 8.348 2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.433 10.053 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.867 9.059 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.388 7.078 1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.405 7.383 0.328 1.00 0.00 H new ATOM 149 N GLY A 10 -4.163 11.887 6.374 1.00 0.00 N ATOM 150 CA GLY A 10 -4.613 12.342 7.670 1.00 0.00 C ATOM 151 C GLY A 10 -4.165 11.405 8.763 1.00 0.00 C ATOM 152 O GLY A 10 -2.970 11.275 9.025 1.00 0.00 O ATOM 0 H GLY A 10 -3.399 12.430 5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.224 13.342 7.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.700 12.417 7.675 1.00 0.00 H new ATOM 156 N TRP A 11 -5.111 10.727 9.386 1.00 0.00 N ATOM 157 CA TRP A 11 -4.793 9.770 10.432 1.00 0.00 C ATOM 158 C TRP A 11 -5.282 8.378 10.052 1.00 0.00 C ATOM 159 O TRP A 11 -5.365 7.483 10.896 1.00 0.00 O ATOM 160 CB TRP A 11 -5.398 10.208 11.765 1.00 0.00 C ATOM 161 CG TRP A 11 -4.800 11.477 12.294 1.00 0.00 C ATOM 162 CD1 TRP A 11 -5.444 12.660 12.512 1.00 0.00 C ATOM 163 CD2 TRP A 11 -3.431 11.694 12.655 1.00 0.00 C ATOM 164 NE1 TRP A 11 -4.562 13.594 12.996 1.00 0.00 N ATOM 165 CE2 TRP A 11 -3.320 13.025 13.091 1.00 0.00 C ATOM 166 CE3 TRP A 11 -2.288 10.886 12.656 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -2.112 13.569 13.522 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -1.090 11.426 13.082 1.00 0.00 C ATOM 169 CH2 TRP A 11 -1.011 12.755 13.511 1.00 0.00 C ATOM 0 H TRP A 11 -6.107 10.821 9.186 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.709 9.733 10.544 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.473 10.343 11.642 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.258 9.414 12.499 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.494 12.836 12.330 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.794 14.556 13.245 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.342 9.858 12.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.046 14.595 13.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.201 10.813 13.084 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.061 13.148 13.841 1.00 0.00 H new ATOM 180 N ILE A 12 -5.600 8.200 8.781 1.00 0.00 N ATOM 181 CA ILE A 12 -6.022 6.904 8.284 1.00 0.00 C ATOM 182 C ILE A 12 -5.176 6.482 7.084 1.00 0.00 C ATOM 183 O ILE A 12 -5.127 7.161 6.055 1.00 0.00 O ATOM 184 CB ILE A 12 -7.529 6.881 7.919 1.00 0.00 C ATOM 185 CG1 ILE A 12 -7.910 5.537 7.283 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.888 8.037 6.992 1.00 0.00 C ATOM 187 CD1 ILE A 12 -9.396 5.384 7.027 1.00 0.00 C ATOM 0 H ILE A 12 -5.574 8.937 8.076 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.871 6.187 9.091 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.100 7.001 8.840 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.375 5.426 6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.577 4.729 7.935 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.951 7.995 6.753 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.664 8.983 7.486 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.306 7.961 6.073 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.589 4.410 6.577 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.938 5.462 7.970 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.731 6.170 6.350 1.00 0.00 H new ATOM 199 N CYS A 13 -4.491 5.368 7.240 1.00 0.00 N ATOM 200 CA CYS A 13 -3.693 4.802 6.171 1.00 0.00 C ATOM 201 C CYS A 13 -4.091 3.353 5.956 1.00 0.00 C ATOM 202 O CYS A 13 -4.306 2.614 6.918 1.00 0.00 O ATOM 203 CB CYS A 13 -2.201 4.899 6.496 1.00 0.00 C ATOM 204 SG CYS A 13 -1.119 4.343 5.138 1.00 0.00 S ATOM 0 H CYS A 13 -4.471 4.831 8.107 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.876 5.368 5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.958 5.933 6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.992 4.302 7.384 1.00 0.00 H new ATOM 209 N PHE A 14 -4.203 2.951 4.704 1.00 0.00 N ATOM 210 CA PHE A 14 -4.660 1.611 4.385 1.00 0.00 C ATOM 211 C PHE A 14 -3.838 1.013 3.256 1.00 0.00 C ATOM 212 O PHE A 14 -3.291 1.740 2.421 1.00 0.00 O ATOM 213 CB PHE A 14 -6.146 1.618 4.009 1.00 0.00 C ATOM 214 CG PHE A 14 -6.450 2.349 2.731 1.00 0.00 C ATOM 215 CD1 PHE A 14 -6.645 3.720 2.730 1.00 0.00 C ATOM 216 CD2 PHE A 14 -6.534 1.663 1.530 1.00 0.00 C ATOM 217 CE1 PHE A 14 -6.920 4.393 1.556 1.00 0.00 C ATOM 218 CE2 PHE A 14 -6.808 2.329 0.354 1.00 0.00 C ATOM 219 CZ PHE A 14 -6.999 3.698 0.366 1.00 0.00 C ATOM 0 H PHE A 14 -3.985 3.531 3.894 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.529 0.993 5.274 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.492 0.588 3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.713 2.074 4.820 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.581 4.269 3.658 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.383 0.594 1.515 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.073 5.462 1.569 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.873 1.782 -0.575 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.210 4.223 -0.554 1.00 0.00 H new ATOM 229 N CYS A 15 -3.743 -0.304 3.256 1.00 0.00 N ATOM 230 CA CYS A 15 -3.061 -1.033 2.202 1.00 0.00 C ATOM 231 C CYS A 15 -3.973 -2.124 1.666 1.00 0.00 C ATOM 232 O CYS A 15 -4.585 -2.866 2.436 1.00 0.00 O ATOM 233 CB CYS A 15 -1.752 -1.640 2.713 1.00 0.00 C ATOM 234 SG CYS A 15 -0.469 -0.415 3.128 1.00 0.00 S ATOM 0 H CYS A 15 -4.136 -0.898 3.986 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.817 -0.338 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.964 -2.240 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.359 -2.318 1.955 1.00 0.00 H new ATOM 239 N VAL A 16 -4.083 -2.205 0.354 1.00 0.00 N ATOM 240 CA VAL A 16 -4.940 -3.198 -0.276 1.00 0.00 C ATOM 241 C VAL A 16 -4.254 -3.798 -1.500 1.00 0.00 C ATOM 242 O VAL A 16 -3.731 -3.076 -2.352 1.00 0.00 O ATOM 243 CB VAL A 16 -6.326 -2.610 -0.661 1.00 0.00 C ATOM 244 CG1 VAL A 16 -6.194 -1.408 -1.588 1.00 0.00 C ATOM 245 CG2 VAL A 16 -7.209 -3.678 -1.293 1.00 0.00 C ATOM 0 H VAL A 16 -3.590 -1.596 -0.299 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.114 -3.988 0.454 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.799 -2.265 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.185 -1.027 -1.833 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.618 -0.627 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.684 -1.709 -2.503 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.174 -3.244 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.728 -4.062 -2.193 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.358 -4.493 -0.585 1.00 0.00 H new ATOM 255 N GLY A 17 -4.226 -5.120 -1.560 1.00 0.00 N ATOM 256 CA GLY A 17 -3.621 -5.800 -2.684 1.00 0.00 C ATOM 257 C GLY A 17 -4.641 -6.585 -3.474 1.00 0.00 C ATOM 258 O GLY A 17 -5.157 -7.597 -3.001 1.00 0.00 O ATOM 0 H GLY A 17 -4.614 -5.737 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.139 -5.070 -3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.841 -6.472 -2.326 1.00 0.00 H new