USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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 Single : A 1 LYS N :NH3+ -120:sc= 0.0961 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 60:sc= -3.55! USER MOD Single : A 16 TYR OH : rot 180:sc= -0.968 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.129 -11.005 1.875 1.00 0.00 N ATOM 2 CA LYS A 1 -0.564 -10.080 0.860 1.00 0.00 C ATOM 3 C LYS A 1 -0.831 -8.624 1.230 1.00 0.00 C ATOM 4 O LYS A 1 -1.320 -8.332 2.321 1.00 0.00 O ATOM 5 CB LYS A 1 -1.189 -10.407 -0.500 1.00 0.00 C ATOM 6 CG LYS A 1 -0.547 -11.597 -1.198 1.00 0.00 C ATOM 7 CD LYS A 1 0.885 -11.296 -1.620 1.00 0.00 C ATOM 8 CE LYS A 1 0.930 -10.454 -2.883 1.00 0.00 C ATOM 9 NZ LYS A 1 2.078 -9.505 -2.877 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.365 -11.579 2.285 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.590 -10.455 2.628 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.828 -11.629 1.425 1.00 0.00 H new ATOM 0 HA LYS A 1 0.517 -10.212 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.252 -10.607 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.110 -9.532 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.556 -12.459 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.136 -11.866 -2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.400 -10.773 -0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.420 -12.231 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.004 -11.107 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.001 -9.896 -2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.073 -8.949 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.995 -8.865 -2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.969 -10.038 -2.809 1.00 0.00 H new ATOM 25 N TRP A 2 -0.502 -7.716 0.317 1.00 0.00 N ATOM 26 CA TRP A 2 -0.695 -6.298 0.534 1.00 0.00 C ATOM 27 C TRP A 2 -2.171 -5.961 0.768 1.00 0.00 C ATOM 28 O TRP A 2 -2.940 -6.787 1.261 1.00 0.00 O ATOM 29 CB TRP A 2 -0.177 -5.564 -0.694 1.00 0.00 C ATOM 30 CG TRP A 2 -1.117 -5.646 -1.858 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.059 -6.604 -2.103 1.00 0.00 C ATOM 32 CD2 TRP A 2 -1.205 -4.720 -2.924 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.732 -6.314 -3.264 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.221 -5.156 -3.791 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.514 -3.561 -3.218 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.560 -4.456 -4.945 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.844 -2.858 -4.361 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.862 -3.308 -5.214 1.00 0.00 C ATOM 0 H TRP A 2 -0.096 -7.948 -0.589 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.151 -5.990 1.427 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.008 -4.517 -0.442 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.788 -5.982 -0.982 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.247 -7.463 -1.476 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.487 -6.868 -3.668 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.271 -3.210 -2.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.343 -4.804 -5.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.311 -1.950 -4.601 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.101 -2.739 -6.100 1.00 0.00 H new ATOM 49 N TYR A 3 -2.559 -4.743 0.390 1.00 0.00 N ATOM 50 CA TYR A 3 -3.934 -4.286 0.531 1.00 0.00 C ATOM 51 C TYR A 3 -4.517 -3.931 -0.830 1.00 0.00 C ATOM 52 O TYR A 3 -5.268 -4.710 -1.413 1.00 0.00 O ATOM 53 CB TYR A 3 -4.018 -3.080 1.483 1.00 0.00 C ATOM 54 CG TYR A 3 -2.712 -2.733 2.165 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.676 -2.136 1.458 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.518 -3.001 3.514 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.482 -1.817 2.077 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.327 -2.685 4.139 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.313 -2.094 3.417 1.00 0.00 C ATOM 60 OH TYR A 3 0.875 -1.778 4.037 1.00 0.00 O ATOM 0 H TYR A 3 -1.930 -4.052 -0.020 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.520 -5.098 0.961 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.363 -2.212 0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.769 -3.285 2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.805 -1.918 0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.311 -3.464 4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.314 -1.353 1.514 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.191 -2.900 5.189 1.00 0.00 H new ATOM 0 HH TYR A 3 0.830 -2.037 4.981 1.00 0.00 H new ATOM 70 N PHE A 4 -4.173 -2.740 -1.311 1.00 0.00 N ATOM 71 CA PHE A 4 -4.656 -2.222 -2.593 1.00 0.00 C ATOM 72 C PHE A 4 -4.478 -0.698 -2.622 1.00 0.00 C ATOM 73 O PHE A 4 -3.457 -0.186 -2.164 1.00 0.00 O ATOM 74 CB PHE A 4 -6.134 -2.591 -2.810 1.00 0.00 C ATOM 75 CG PHE A 4 -7.061 -1.968 -1.802 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.797 -2.055 -0.444 1.00 0.00 C ATOM 77 CD2 PHE A 4 -8.196 -1.294 -2.213 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.636 -1.488 0.479 1.00 0.00 C ATOM 79 CE2 PHE A 4 -9.048 -0.717 -1.291 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.768 -0.815 0.062 1.00 0.00 C ATOM 0 H PHE A 4 -3.547 -2.101 -0.821 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.076 -2.672 -3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.435 -2.280 -3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.240 -3.675 -2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.915 -2.579 -0.108 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.419 -1.218 -3.267 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.412 -1.567 1.533 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.930 -0.191 -1.624 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.431 -0.367 0.787 1.00 0.00 H new ATOM 90 N ARG A 5 -5.471 0.029 -3.137 1.00 0.00 N ATOM 91 CA ARG A 5 -5.398 1.485 -3.187 1.00 0.00 C ATOM 92 C ARG A 5 -5.634 2.067 -1.801 1.00 0.00 C ATOM 93 O ARG A 5 -6.717 2.567 -1.501 1.00 0.00 O ATOM 94 CB ARG A 5 -6.429 2.056 -4.169 1.00 0.00 C ATOM 95 CG ARG A 5 -6.817 1.109 -5.297 1.00 0.00 C ATOM 96 CD ARG A 5 -5.596 0.567 -6.024 1.00 0.00 C ATOM 97 NE ARG A 5 -5.689 -0.874 -6.248 1.00 0.00 N ATOM 98 CZ ARG A 5 -4.776 -1.583 -6.906 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.698 -0.990 -7.406 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.939 -2.889 -7.065 1.00 0.00 N ATOM 0 H ARG A 5 -6.329 -0.366 -3.522 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.402 1.761 -3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.327 2.329 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.030 2.973 -4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.397 0.280 -4.892 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.460 1.632 -6.005 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.488 1.077 -6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.700 0.787 -5.443 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.503 -1.365 -5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.567 0.014 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.001 -1.539 -7.910 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.765 -3.350 -6.683 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.239 -3.433 -7.570 1.00 0.00 H new ATOM 114 N VAL A 6 -4.614 1.991 -0.957 1.00 0.00 N ATOM 115 CA VAL A 6 -4.715 2.500 0.405 1.00 0.00 C ATOM 116 C VAL A 6 -3.620 3.492 0.716 1.00 0.00 C ATOM 117 O VAL A 6 -3.398 3.846 1.875 1.00 0.00 O ATOM 118 CB VAL A 6 -4.616 1.363 1.427 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.973 1.854 2.822 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.498 0.203 1.021 1.00 0.00 C ATOM 0 H VAL A 6 -3.709 1.583 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.686 2.991 0.474 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.584 1.014 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.895 1.028 3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.287 2.649 3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.993 2.237 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.414 -0.594 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.534 0.536 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.183 -0.170 0.047 1.00 0.00 H new ATOM 130 N TYR A 7 -2.930 3.932 -0.308 1.00 0.00 N ATOM 131 CA TYR A 7 -1.855 4.868 -0.127 1.00 0.00 C ATOM 132 C TYR A 7 -2.357 6.296 -0.231 1.00 0.00 C ATOM 133 O TYR A 7 -1.801 7.205 0.380 1.00 0.00 O ATOM 134 CB TYR A 7 -0.794 4.594 -1.175 1.00 0.00 C ATOM 135 CG TYR A 7 -0.931 5.438 -2.425 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.159 5.573 -3.075 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.170 6.107 -2.950 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.276 6.348 -4.214 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.057 6.881 -4.089 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.168 6.997 -4.718 1.00 0.00 C ATOM 141 OH TYR A 7 -1.283 7.767 -5.853 1.00 0.00 O ATOM 0 H TYR A 7 -3.096 3.655 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.429 4.745 0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.189 4.769 -0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.836 3.541 -1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.028 5.066 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.128 6.020 -2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.232 6.445 -4.708 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.921 7.393 -4.486 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.411 8.156 -6.074 1.00 0.00 H new ATOM 151 N TYR A 8 -3.416 6.471 -1.015 1.00 0.00 N ATOM 152 CA TYR A 8 -4.028 7.769 -1.241 1.00 0.00 C ATOM 153 C TYR A 8 -2.983 8.881 -1.115 1.00 0.00 C ATOM 154 O TYR A 8 -1.956 8.825 -1.791 1.00 0.00 O ATOM 155 CB TYR A 8 -5.192 7.920 -0.276 1.00 0.00 C ATOM 156 CG TYR A 8 -4.941 7.294 1.082 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.051 7.861 1.988 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.586 6.120 1.448 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.818 7.279 3.219 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.357 5.529 2.678 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.473 6.113 3.558 1.00 0.00 C ATOM 162 OH TYR A 8 -4.241 5.530 4.784 1.00 0.00 O ATOM 0 H TYR A 8 -3.875 5.708 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.420 7.848 -2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.408 8.980 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.080 7.467 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.533 8.772 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.279 5.660 0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.127 7.734 3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.868 4.616 2.946 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.781 4.716 4.867 1.00 0.00 H new ATOM 172 N ARG A 9 -3.197 9.861 -0.245 1.00 0.00 N ATOM 173 CA ARG A 9 -2.201 10.908 -0.062 1.00 0.00 C ATOM 174 C ARG A 9 -1.037 10.338 0.742 1.00 0.00 C ATOM 175 O ARG A 9 -0.690 10.847 1.810 1.00 0.00 O ATOM 176 CB ARG A 9 -2.807 12.118 0.655 1.00 0.00 C ATOM 177 CG ARG A 9 -3.509 11.769 1.957 1.00 0.00 C ATOM 178 CD ARG A 9 -4.924 12.324 2.000 1.00 0.00 C ATOM 179 NE ARG A 9 -5.916 11.323 1.613 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.457 11.235 0.398 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.110 12.086 -0.562 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.350 10.288 0.140 1.00 0.00 N ATOM 0 H ARG A 9 -4.032 9.952 0.333 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.847 11.247 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.017 12.840 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.518 12.605 -0.012 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.539 10.686 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.937 12.165 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.143 12.681 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.997 13.183 1.334 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.213 10.648 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.423 12.816 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.531 12.009 -1.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.621 9.630 0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.766 10.218 -0.789 1.00 0.00 H new ATOM 196 N GLY A 10 -0.456 9.249 0.232 1.00 0.00 N ATOM 197 CA GLY A 10 0.635 8.590 0.917 1.00 0.00 C ATOM 198 C GLY A 10 1.819 8.292 0.019 1.00 0.00 C ATOM 199 O GLY A 10 2.709 9.132 -0.116 1.00 0.00 O ATOM 0 H GLY A 10 -0.728 8.814 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.966 9.217 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.272 7.657 1.349 1.00 0.00 H new ATOM 203 N ILE A 11 1.853 7.093 -0.591 1.00 0.00 N ATOM 204 CA ILE A 11 2.987 6.732 -1.458 1.00 0.00 C ATOM 205 C ILE A 11 3.020 5.236 -1.859 1.00 0.00 C ATOM 206 O ILE A 11 3.639 4.891 -2.863 1.00 0.00 O ATOM 207 CB ILE A 11 4.326 7.089 -0.752 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.514 6.409 -1.429 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.267 6.708 0.718 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.566 4.934 -1.133 1.00 0.00 C ATOM 0 H ILE A 11 1.131 6.378 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 11 2.856 7.306 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 11 4.468 8.167 -0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.452 6.560 -2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.439 6.878 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.211 6.964 1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.455 7.250 1.202 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.092 5.636 0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.427 4.492 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.656 4.782 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.653 4.458 -1.492 1.00 0.00 H new ATOM 222 N TYR A 12 2.370 4.384 -1.054 1.00 0.00 N ATOM 223 CA TYR A 12 2.307 2.922 -1.231 1.00 0.00 C ATOM 224 C TYR A 12 2.754 2.214 0.038 1.00 0.00 C ATOM 225 O TYR A 12 2.101 1.276 0.498 1.00 0.00 O ATOM 226 CB TYR A 12 3.128 2.475 -2.422 1.00 0.00 C ATOM 227 CG TYR A 12 2.418 2.794 -3.707 1.00 0.00 C ATOM 228 CD1 TYR A 12 1.269 3.545 -3.651 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.871 2.375 -4.950 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.575 3.883 -4.757 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.172 2.711 -6.098 1.00 0.00 C ATOM 232 CZ TYR A 12 1.018 3.469 -5.997 1.00 0.00 C ATOM 233 OH TYR A 12 0.316 3.810 -7.130 1.00 0.00 O ATOM 0 H TYR A 12 1.855 4.702 -0.233 1.00 0.00 H new ATOM 0 HA TYR A 12 1.270 2.650 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.100 2.968 -2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.314 1.403 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.909 3.876 -2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.772 1.784 -5.023 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.324 4.475 -4.673 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.525 2.384 -7.065 1.00 0.00 H new ATOM 0 HH TYR A 12 0.766 3.439 -7.918 1.00 0.00 H new ATOM 243 N TYR A 13 3.833 2.708 0.633 1.00 0.00 N ATOM 244 CA TYR A 13 4.339 2.175 1.893 1.00 0.00 C ATOM 245 C TYR A 13 5.142 0.889 1.709 1.00 0.00 C ATOM 246 O TYR A 13 6.312 0.826 2.089 1.00 0.00 O ATOM 247 CB TYR A 13 3.165 1.976 2.859 1.00 0.00 C ATOM 248 CG TYR A 13 2.122 3.073 2.729 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.486 4.340 2.269 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.783 2.855 3.053 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.562 5.342 2.137 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.149 3.867 2.926 1.00 0.00 C ATOM 253 CZ TYR A 13 0.245 5.107 2.466 1.00 0.00 C ATOM 254 OH TYR A 13 -0.684 6.118 2.345 1.00 0.00 O ATOM 0 H TYR A 13 4.379 3.484 0.259 1.00 0.00 H new ATOM 0 HA TYR A 13 5.038 2.897 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.699 1.009 2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.539 1.952 3.883 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.517 4.534 2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.471 1.884 3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.865 6.314 1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.182 3.688 3.186 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.717 6.422 1.414 1.00 0.00 H new ATOM 264 N ARG A 14 4.526 -0.136 1.132 1.00 0.00 N ATOM 265 CA ARG A 14 5.219 -1.403 0.918 1.00 0.00 C ATOM 266 C ARG A 14 4.589 -2.195 -0.223 1.00 0.00 C ATOM 267 O ARG A 14 5.259 -2.536 -1.197 1.00 0.00 O ATOM 268 CB ARG A 14 5.214 -2.236 2.201 1.00 0.00 C ATOM 269 CG ARG A 14 6.531 -2.946 2.471 1.00 0.00 C ATOM 270 CD ARG A 14 7.698 -1.971 2.508 1.00 0.00 C ATOM 271 NE ARG A 14 8.905 -2.580 3.060 1.00 0.00 N ATOM 272 CZ ARG A 14 9.067 -2.868 4.349 1.00 0.00 C ATOM 273 NH1 ARG A 14 8.102 -2.606 5.222 1.00 0.00 N ATOM 274 NH2 ARG A 14 10.197 -3.421 4.768 1.00 0.00 N ATOM 0 H ARG A 14 3.559 -0.117 0.807 1.00 0.00 H new ATOM 0 HA ARG A 14 6.249 -1.176 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.981 -1.587 3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.417 -2.977 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.470 -3.477 3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.706 -3.694 1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.902 -1.612 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.425 -1.102 3.106 1.00 0.00 H new ATOM 0 HE ARG A 14 9.669 -2.797 2.420 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.230 -2.181 4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.232 -2.829 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.942 -3.626 4.102 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.321 -3.642 5.756 1.00 0.00 H new ATOM 288 N ARG A 15 3.297 -2.484 -0.097 1.00 0.00 N ATOM 289 CA ARG A 15 2.571 -3.234 -1.119 1.00 0.00 C ATOM 290 C ARG A 15 2.895 -4.726 -1.049 1.00 0.00 C ATOM 291 O ARG A 15 2.662 -5.462 -2.008 1.00 0.00 O ATOM 292 CB ARG A 15 2.898 -2.699 -2.519 1.00 0.00 C ATOM 293 CG ARG A 15 2.999 -1.182 -2.590 1.00 0.00 C ATOM 294 CD ARG A 15 1.793 -0.574 -3.283 1.00 0.00 C ATOM 295 NE ARG A 15 0.741 -0.215 -2.335 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.248 0.630 -2.610 1.00 0.00 C ATOM 297 NH1 ARG A 15 -0.329 1.200 -3.806 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.161 0.904 -1.689 1.00 0.00 N ATOM 0 H ARG A 15 2.729 -2.210 0.705 1.00 0.00 H new ATOM 0 HA ARG A 15 1.506 -3.102 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.841 -3.132 -2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.129 -3.035 -3.215 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.084 -0.775 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.906 -0.902 -3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.101 0.313 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.398 -1.282 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 15 0.767 -0.638 -1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.369 0.990 -4.519 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.090 1.848 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.105 0.467 -0.769 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.920 1.552 -1.900 1.00 0.00 H new ATOM 312 N TYR A 16 3.429 -5.173 0.086 1.00 0.00 N ATOM 313 CA TYR A 16 3.774 -6.581 0.260 1.00 0.00 C ATOM 314 C TYR A 16 3.196 -7.139 1.563 1.00 0.00 C ATOM 315 O TYR A 16 2.950 -8.342 1.676 1.00 0.00 O ATOM 316 CB TYR A 16 5.299 -6.767 0.212 1.00 0.00 C ATOM 317 CG TYR A 16 5.968 -6.837 1.570 1.00 0.00 C ATOM 318 CD1 TYR A 16 5.772 -5.839 2.514 1.00 0.00 C ATOM 319 CD2 TYR A 16 6.794 -7.904 1.904 1.00 0.00 C ATOM 320 CE1 TYR A 16 6.379 -5.900 3.754 1.00 0.00 C ATOM 321 CE2 TYR A 16 7.405 -7.972 3.142 1.00 0.00 C ATOM 322 CZ TYR A 16 7.194 -6.968 4.063 1.00 0.00 C ATOM 323 OH TYR A 16 7.801 -7.033 5.297 1.00 0.00 O ATOM 0 H TYR A 16 3.631 -4.584 0.894 1.00 0.00 H new ATOM 0 HA TYR A 16 3.330 -7.143 -0.562 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.523 -7.682 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.735 -5.942 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.134 -5.001 2.276 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.961 -8.692 1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.216 -5.115 4.477 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.044 -8.807 3.387 1.00 0.00 H new ATOM 0 HH TYR A 16 8.340 -7.849 5.354 1.00 0.00 H new ATOM 333 N ARG A 17 2.978 -6.266 2.543 1.00 0.00 N ATOM 334 CA ARG A 17 2.430 -6.680 3.829 1.00 0.00 C ATOM 335 C ARG A 17 0.917 -6.488 3.862 1.00 0.00 C ATOM 336 O ARG A 17 0.208 -7.446 4.236 1.00 0.00 O ATOM 337 CB ARG A 17 3.079 -5.885 4.963 1.00 0.00 C ATOM 338 CG ARG A 17 3.186 -6.661 6.269 1.00 0.00 C ATOM 339 CD ARG A 17 4.636 -6.906 6.659 1.00 0.00 C ATOM 340 NE ARG A 17 5.113 -5.931 7.638 1.00 0.00 N ATOM 341 CZ ARG A 17 6.333 -5.948 8.167 1.00 0.00 C ATOM 342 NH1 ARG A 17 7.203 -6.887 7.817 1.00 0.00 N ATOM 343 NH2 ARG A 17 6.685 -5.024 9.050 1.00 0.00 N ATOM 344 OXT ARG A 17 0.453 -5.383 3.511 1.00 0.00 O ATOM 0 H ARG A 17 3.173 -5.267 2.470 1.00 0.00 H new ATOM 0 HA ARG A 17 2.648 -7.739 3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.076 -5.574 4.653 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.501 -4.977 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.684 -6.109 7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.670 -7.616 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.736 -7.911 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.263 -6.862 5.769 1.00 0.00 H new ATOM 0 HE ARG A 17 4.472 -5.194 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.937 -7.601 7.139 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.137 -6.895 8.226 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.020 -4.300 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.621 -5.037 9.456 1.00 0.00 H new TER 358 ARG A 17