USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 Set 1.1: A 1 LYS NZ :NH3+ 174:sc= 0.209 (180deg=0.149) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 1 LYS N :NH3+ 161:sc= -6.43! (180deg=-7.76!) USER MOD Single : A 3 TYR OH : rot -57:sc= 0.0932 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.766 4.241 -2.813 1.00 0.00 N ATOM 2 CA LYS A 1 -1.436 3.261 -1.948 1.00 0.00 C ATOM 3 C LYS A 1 -2.929 3.219 -2.270 1.00 0.00 C ATOM 4 O LYS A 1 -3.429 4.061 -3.015 1.00 0.00 O ATOM 5 CB LYS A 1 -1.155 3.642 -0.492 1.00 0.00 C ATOM 6 CG LYS A 1 0.197 3.138 0.012 1.00 0.00 C ATOM 7 CD LYS A 1 0.303 3.162 1.537 1.00 0.00 C ATOM 8 CE LYS A 1 1.659 2.656 2.022 1.00 0.00 C ATOM 9 NZ LYS A 1 2.706 2.723 0.963 1.00 0.00 N ATOM 0 H1 LYS A 1 0.149 4.504 -2.395 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.611 3.825 -3.753 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.362 5.089 -2.903 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.054 2.255 -2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.191 4.727 -0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.945 3.238 0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.356 2.120 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.991 3.752 -0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.146 4.179 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.488 2.547 1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.977 3.247 2.881 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.558 1.626 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.628 2.465 1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.468 2.061 0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.754 3.690 0.582 1.00 0.00 H new ATOM 25 N TRP A 2 -3.610 2.199 -1.762 1.00 0.00 N ATOM 26 CA TRP A 2 -5.030 1.971 -2.030 1.00 0.00 C ATOM 27 C TRP A 2 -5.846 3.220 -2.413 1.00 0.00 C ATOM 28 O TRP A 2 -6.767 3.107 -3.222 1.00 0.00 O ATOM 29 CB TRP A 2 -5.735 1.241 -0.866 1.00 0.00 C ATOM 30 CG TRP A 2 -4.999 1.161 0.451 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.972 0.080 1.288 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.238 2.187 1.111 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.249 0.373 2.419 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.784 1.651 2.333 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.893 3.498 0.796 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.009 2.379 3.231 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.123 4.221 1.685 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.686 3.660 2.890 1.00 0.00 C ATOM 0 H TRP A 2 -3.192 1.500 -1.148 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.010 1.336 -2.915 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.691 1.734 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.956 0.224 -1.191 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.450 -0.868 1.089 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.086 -0.264 3.199 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.223 3.943 -0.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.676 1.946 4.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.853 5.239 1.446 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.082 4.252 3.562 1.00 0.00 H new ATOM 49 N TYR A 3 -5.585 4.389 -1.815 1.00 0.00 N ATOM 50 CA TYR A 3 -6.397 5.553 -2.113 1.00 0.00 C ATOM 51 C TYR A 3 -5.891 6.869 -1.498 1.00 0.00 C ATOM 52 O TYR A 3 -5.156 7.623 -2.137 1.00 0.00 O ATOM 53 CB TYR A 3 -7.805 5.265 -1.606 1.00 0.00 C ATOM 54 CG TYR A 3 -7.863 4.229 -0.492 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.815 4.081 0.416 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.952 3.375 -0.375 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.855 3.118 1.404 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.001 2.414 0.618 1.00 0.00 C ATOM 59 CZ TYR A 3 -7.950 2.289 1.504 1.00 0.00 C ATOM 60 OH TYR A 3 -7.995 1.327 2.486 1.00 0.00 O ATOM 0 H TYR A 3 -4.836 4.543 -1.140 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.357 5.709 -3.191 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.248 6.194 -1.247 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.417 4.921 -2.440 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.956 4.732 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.773 3.463 -1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.032 3.015 2.095 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.859 1.763 0.700 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.211 0.744 2.409 1.00 0.00 H new ATOM 70 N PHE A 4 -6.359 7.173 -0.279 1.00 0.00 N ATOM 71 CA PHE A 4 -6.039 8.426 0.408 1.00 0.00 C ATOM 72 C PHE A 4 -4.580 8.873 0.274 1.00 0.00 C ATOM 73 O PHE A 4 -4.283 10.051 0.471 1.00 0.00 O ATOM 74 CB PHE A 4 -6.456 8.361 1.886 1.00 0.00 C ATOM 75 CG PHE A 4 -5.643 7.429 2.747 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.882 6.063 2.737 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.655 7.925 3.580 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.145 5.207 3.540 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.918 7.079 4.387 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.162 5.719 4.365 1.00 0.00 C ATOM 0 H PHE A 4 -6.970 6.555 0.256 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.623 9.191 -0.103 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.394 9.364 2.308 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.501 8.057 1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.652 5.661 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.458 8.987 3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.338 4.145 3.521 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.152 7.480 5.034 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.584 5.056 4.993 1.00 0.00 H new ATOM 90 N ARG A 5 -3.666 7.964 -0.051 1.00 0.00 N ATOM 91 CA ARG A 5 -2.258 8.344 -0.185 1.00 0.00 C ATOM 92 C ARG A 5 -1.815 8.358 -1.637 1.00 0.00 C ATOM 93 O ARG A 5 -1.061 9.240 -2.048 1.00 0.00 O ATOM 94 CB ARG A 5 -1.385 7.419 0.647 1.00 0.00 C ATOM 95 CG ARG A 5 -1.883 7.272 2.072 1.00 0.00 C ATOM 96 CD ARG A 5 -1.598 8.523 2.893 1.00 0.00 C ATOM 97 NE ARG A 5 -2.494 9.635 2.556 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.689 10.691 3.343 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.053 10.788 4.503 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.521 11.652 2.968 1.00 0.00 N ATOM 0 H ARG A 5 -3.865 6.979 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.145 9.361 0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.350 6.437 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.365 7.803 0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.955 7.076 2.066 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.404 6.412 2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.699 8.288 3.953 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.565 8.832 2.732 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.996 9.597 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.411 10.051 4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.206 11.599 5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.012 11.583 2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.671 12.461 3.571 1.00 0.00 H new ATOM 114 N VAL A 6 -2.310 7.410 -2.423 1.00 0.00 N ATOM 115 CA VAL A 6 -1.988 7.348 -3.846 1.00 0.00 C ATOM 116 C VAL A 6 -0.510 7.693 -4.115 1.00 0.00 C ATOM 117 O VAL A 6 -0.180 8.726 -4.698 1.00 0.00 O ATOM 118 CB VAL A 6 -2.928 8.283 -4.643 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.237 9.542 -3.838 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.350 8.621 -6.012 1.00 0.00 C ATOM 0 H VAL A 6 -2.936 6.673 -2.100 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.142 6.322 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.865 7.754 -4.816 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.899 10.188 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.723 9.265 -2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.310 10.073 -3.622 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.036 9.279 -6.544 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.390 9.122 -5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.210 7.704 -6.584 1.00 0.00 H new ATOM 130 N TYR A 7 0.359 6.804 -3.666 1.00 0.00 N ATOM 131 CA TYR A 7 1.800 6.935 -3.810 1.00 0.00 C ATOM 132 C TYR A 7 2.450 5.549 -3.743 1.00 0.00 C ATOM 133 O TYR A 7 3.625 5.409 -3.399 1.00 0.00 O ATOM 134 CB TYR A 7 2.341 7.829 -2.695 1.00 0.00 C ATOM 135 CG TYR A 7 2.316 7.188 -1.320 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.178 6.533 -0.854 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.427 7.236 -0.489 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.152 5.947 0.395 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.407 6.651 0.765 1.00 0.00 C ATOM 140 CZ TYR A 7 2.267 6.007 1.202 1.00 0.00 C ATOM 141 OH TYR A 7 2.244 5.425 2.447 1.00 0.00 O ATOM 0 H TYR A 7 0.077 5.952 -3.181 1.00 0.00 H new ATOM 0 HA TYR A 7 2.035 7.387 -4.773 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.367 8.110 -2.935 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.757 8.749 -2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.300 6.483 -1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.322 7.738 -0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.261 5.443 0.739 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.280 6.698 1.399 1.00 0.00 H new ATOM 0 HH TYR A 7 3.110 5.557 2.886 1.00 0.00 H new ATOM 151 N TYR A 8 1.646 4.526 -4.035 1.00 0.00 N ATOM 152 CA TYR A 8 2.072 3.139 -3.979 1.00 0.00 C ATOM 153 C TYR A 8 1.045 2.248 -4.685 1.00 0.00 C ATOM 154 O TYR A 8 0.025 2.743 -5.167 1.00 0.00 O ATOM 155 CB TYR A 8 2.156 2.746 -2.516 1.00 0.00 C ATOM 156 CG TYR A 8 2.471 1.288 -2.282 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.780 0.830 -2.352 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.462 0.358 -2.025 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.080 -0.504 -2.173 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.761 -0.967 -1.844 1.00 0.00 C ATOM 161 CZ TYR A 8 3.066 -1.399 -1.920 1.00 0.00 C ATOM 162 OH TYR A 8 3.359 -2.732 -1.742 1.00 0.00 O ATOM 0 H TYR A 8 0.673 4.644 -4.319 1.00 0.00 H new ATOM 0 HA TYR A 8 3.036 3.017 -4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.921 3.353 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.208 2.983 -2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.577 1.531 -2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.435 0.686 -1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.104 -0.844 -2.231 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.971 -1.674 -1.641 1.00 0.00 H new ATOM 0 HH TYR A 8 2.532 -3.229 -1.571 1.00 0.00 H new ATOM 172 N ARG A 9 1.292 0.936 -4.732 1.00 0.00 N ATOM 173 CA ARG A 9 0.349 0.027 -5.370 1.00 0.00 C ATOM 174 C ARG A 9 0.060 -1.220 -4.535 1.00 0.00 C ATOM 175 O ARG A 9 0.915 -2.085 -4.352 1.00 0.00 O ATOM 176 CB ARG A 9 0.842 -0.372 -6.764 1.00 0.00 C ATOM 177 CG ARG A 9 2.326 -0.707 -6.818 1.00 0.00 C ATOM 178 CD ARG A 9 2.558 -2.206 -6.914 1.00 0.00 C ATOM 179 NE ARG A 9 3.714 -2.531 -7.748 1.00 0.00 N ATOM 180 CZ ARG A 9 4.971 -2.243 -7.417 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.239 -1.628 -6.271 1.00 0.00 N ATOM 182 NH2 ARG A 9 5.963 -2.574 -8.234 1.00 0.00 N ATOM 0 H ARG A 9 2.122 0.490 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.591 0.572 -5.459 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.272 -1.235 -7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.637 0.443 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.780 -0.212 -7.676 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.820 -0.318 -5.928 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.706 -2.614 -5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.669 -2.684 -7.325 1.00 0.00 H new ATOM 0 HE ARG A 9 3.548 -3.006 -8.635 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.480 -1.374 -5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.204 -1.410 -6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.762 -3.048 -9.114 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.926 -2.354 -7.982 1.00 0.00 H new ATOM 196 N GLY A 10 -1.186 -1.299 -4.067 1.00 0.00 N ATOM 197 CA GLY A 10 -1.653 -2.431 -3.289 1.00 0.00 C ATOM 198 C GLY A 10 -0.823 -2.747 -2.068 1.00 0.00 C ATOM 199 O GLY A 10 0.097 -3.564 -2.124 1.00 0.00 O ATOM 0 H GLY A 10 -1.893 -0.579 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.679 -2.239 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.677 -3.311 -3.932 1.00 0.00 H new ATOM 203 N ILE A 11 -1.166 -2.114 -0.951 1.00 0.00 N ATOM 204 CA ILE A 11 -0.464 -2.341 0.309 1.00 0.00 C ATOM 205 C ILE A 11 -0.846 -3.691 0.905 1.00 0.00 C ATOM 206 O ILE A 11 -0.001 -4.402 1.448 1.00 0.00 O ATOM 207 CB ILE A 11 -0.796 -1.252 1.348 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.464 0.135 0.814 1.00 0.00 C ATOM 209 CG2 ILE A 11 -0.059 -1.510 2.655 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.692 0.957 0.496 1.00 0.00 C ATOM 0 H ILE A 11 -1.928 -1.438 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 11 0.602 -2.314 0.081 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.868 -1.293 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.141 0.666 1.549 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.143 0.036 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.308 -0.729 3.374 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.356 -2.479 3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.016 -1.506 2.473 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.388 1.934 0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.286 0.445 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.288 1.085 1.400 1.00 0.00 H new ATOM 222 N TYR A 12 -2.131 -4.024 0.821 1.00 0.00 N ATOM 223 CA TYR A 12 -2.632 -5.276 1.375 1.00 0.00 C ATOM 224 C TYR A 12 -2.438 -5.281 2.889 1.00 0.00 C ATOM 225 O TYR A 12 -1.631 -6.042 3.422 1.00 0.00 O ATOM 226 CB TYR A 12 -1.915 -6.471 0.732 1.00 0.00 C ATOM 227 CG TYR A 12 -2.184 -7.795 1.417 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.396 -8.040 2.052 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.225 -8.798 1.427 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.641 -9.244 2.679 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.463 -10.008 2.051 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.673 -10.226 2.676 1.00 0.00 C ATOM 233 OH TYR A 12 -2.914 -11.427 3.301 1.00 0.00 O ATOM 0 H TYR A 12 -2.842 -3.445 0.375 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.696 -5.363 1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.220 -6.545 -0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.841 -6.283 0.737 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.158 -7.275 2.055 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.276 -8.630 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.587 -9.417 3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.706 -10.778 2.049 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.131 -12.008 3.205 1.00 0.00 H new ATOM 243 N TYR A 13 -3.177 -4.408 3.572 1.00 0.00 N ATOM 244 CA TYR A 13 -3.076 -4.292 5.023 1.00 0.00 C ATOM 245 C TYR A 13 -4.114 -5.159 5.734 1.00 0.00 C ATOM 246 O TYR A 13 -3.793 -5.863 6.691 1.00 0.00 O ATOM 247 CB TYR A 13 -3.225 -2.827 5.448 1.00 0.00 C ATOM 248 CG TYR A 13 -4.655 -2.325 5.473 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.336 -2.048 4.294 1.00 0.00 C ATOM 250 CD2 TYR A 13 -5.321 -2.129 6.677 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.639 -1.588 4.314 1.00 0.00 C ATOM 252 CE2 TYR A 13 -6.625 -1.669 6.704 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.278 -1.401 5.520 1.00 0.00 C ATOM 254 OH TYR A 13 -8.576 -0.943 5.543 1.00 0.00 O ATOM 0 H TYR A 13 -3.850 -3.773 3.144 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.090 -4.652 5.317 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.792 -2.703 6.441 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.646 -2.203 4.767 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.839 -2.195 3.346 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.812 -2.339 7.606 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.154 -1.376 3.389 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.129 -1.521 7.648 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.880 -0.867 6.472 1.00 0.00 H new ATOM 264 N ARG A 14 -5.360 -5.098 5.273 1.00 0.00 N ATOM 265 CA ARG A 14 -6.435 -5.877 5.885 1.00 0.00 C ATOM 266 C ARG A 14 -7.330 -6.516 4.827 1.00 0.00 C ATOM 267 O ARG A 14 -8.555 -6.398 4.883 1.00 0.00 O ATOM 268 CB ARG A 14 -7.269 -4.991 6.810 1.00 0.00 C ATOM 269 CG ARG A 14 -6.664 -4.813 8.193 1.00 0.00 C ATOM 270 CD ARG A 14 -7.310 -3.660 8.946 1.00 0.00 C ATOM 271 NE ARG A 14 -7.902 -4.094 10.210 1.00 0.00 N ATOM 272 CZ ARG A 14 -9.087 -4.694 10.307 1.00 0.00 C ATOM 273 NH1 ARG A 14 -9.808 -4.934 9.219 1.00 0.00 N ATOM 274 NH2 ARG A 14 -9.550 -5.054 11.495 1.00 0.00 N ATOM 0 H ARG A 14 -5.650 -4.522 4.483 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.978 -6.676 6.469 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.391 -4.012 6.348 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.265 -5.422 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.785 -5.734 8.764 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.593 -4.633 8.101 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.563 -2.891 9.141 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.080 -3.206 8.322 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.377 -3.928 11.068 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.455 -4.659 8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.715 -5.394 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.999 -4.872 12.334 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.457 -5.514 11.571 1.00 0.00 H new ATOM 288 N ARG A 15 -6.713 -7.197 3.870 1.00 0.00 N ATOM 289 CA ARG A 15 -7.456 -7.861 2.803 1.00 0.00 C ATOM 290 C ARG A 15 -7.004 -9.310 2.662 1.00 0.00 C ATOM 291 O ARG A 15 -6.912 -9.837 1.553 1.00 0.00 O ATOM 292 CB ARG A 15 -7.274 -7.124 1.470 1.00 0.00 C ATOM 293 CG ARG A 15 -6.822 -5.680 1.615 1.00 0.00 C ATOM 294 CD ARG A 15 -7.461 -4.788 0.562 1.00 0.00 C ATOM 295 NE ARG A 15 -8.893 -4.607 0.795 1.00 0.00 N ATOM 296 CZ ARG A 15 -9.397 -3.897 1.801 1.00 0.00 C ATOM 297 NH1 ARG A 15 -8.590 -3.296 2.668 1.00 0.00 N ATOM 298 NH2 ARG A 15 -10.710 -3.786 1.943 1.00 0.00 N ATOM 0 H ARG A 15 -5.701 -7.305 3.809 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.513 -7.844 3.067 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.544 -7.663 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.217 -7.145 0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.081 -5.315 2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.737 -5.627 1.529 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.968 -3.816 0.562 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.306 -5.224 -0.425 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.544 -5.051 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.579 -3.378 2.564 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.982 -2.753 3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.335 -4.245 1.281 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.095 -3.241 2.715 1.00 0.00 H new ATOM 312 N TYR A 16 -6.714 -9.945 3.793 1.00 0.00 N ATOM 313 CA TYR A 16 -6.260 -11.331 3.795 1.00 0.00 C ATOM 314 C TYR A 16 -7.441 -12.301 3.780 1.00 0.00 C ATOM 315 O TYR A 16 -7.542 -13.188 4.626 1.00 0.00 O ATOM 316 CB TYR A 16 -5.363 -11.594 5.014 1.00 0.00 C ATOM 317 CG TYR A 16 -6.097 -11.673 6.342 1.00 0.00 C ATOM 318 CD1 TYR A 16 -7.385 -11.168 6.494 1.00 0.00 C ATOM 319 CD2 TYR A 16 -5.488 -12.254 7.449 1.00 0.00 C ATOM 320 CE1 TYR A 16 -8.043 -11.244 7.708 1.00 0.00 C ATOM 321 CE2 TYR A 16 -6.141 -12.332 8.665 1.00 0.00 C ATOM 322 CZ TYR A 16 -7.416 -11.826 8.789 1.00 0.00 C ATOM 323 OH TYR A 16 -8.068 -11.901 9.998 1.00 0.00 O ATOM 0 H TYR A 16 -6.785 -9.523 4.719 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.680 -11.499 2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.825 -12.529 4.856 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.616 -10.803 5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.879 -10.709 5.650 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.488 -12.651 7.357 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.043 -10.849 7.809 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.653 -12.788 9.514 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.489 -12.340 10.655 1.00 0.00 H new ATOM 333 N ARG A 17 -8.332 -12.129 2.808 1.00 0.00 N ATOM 334 CA ARG A 17 -9.503 -12.990 2.683 1.00 0.00 C ATOM 335 C ARG A 17 -9.518 -13.699 1.332 1.00 0.00 C ATOM 336 O ARG A 17 -9.160 -13.056 0.324 1.00 0.00 O ATOM 337 CB ARG A 17 -10.784 -12.170 2.856 1.00 0.00 C ATOM 338 CG ARG A 17 -11.006 -11.146 1.755 1.00 0.00 C ATOM 339 CD ARG A 17 -12.432 -10.621 1.764 1.00 0.00 C ATOM 340 NE ARG A 17 -12.579 -9.420 0.945 1.00 0.00 N ATOM 341 CZ ARG A 17 -12.052 -8.239 1.259 1.00 0.00 C ATOM 342 NH1 ARG A 17 -11.340 -8.097 2.369 1.00 0.00 N ATOM 343 NH2 ARG A 17 -12.236 -7.198 0.458 1.00 0.00 N ATOM 344 OXT ARG A 17 -9.887 -14.891 1.296 1.00 0.00 O ATOM 0 H ARG A 17 -8.265 -11.402 2.096 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.453 -13.745 3.467 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.637 -12.847 2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.749 -11.656 3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.311 -10.316 1.882 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.789 -11.598 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.105 -11.395 1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.730 -10.400 2.789 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.117 -9.491 0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.194 -8.895 2.987 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.938 -7.189 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.781 -7.303 -0.398 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.833 -6.292 0.698 1.00 0.00 H new TER 358 ARG A 17