USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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+ -152:sc= -0.867 (180deg=-2.5!) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= -0.168 (180deg=-0.222) 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 2:sc= -4.14! USER MOD Single : A 12 TYR OH : rot 180:sc= -1.12 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 -1.896 1.073 -3.016 1.00 0.00 N ATOM 2 CA LYS A 1 -2.476 2.123 -3.894 1.00 0.00 C ATOM 3 C LYS A 1 -3.984 2.234 -3.705 1.00 0.00 C ATOM 4 O LYS A 1 -4.734 2.110 -4.674 1.00 0.00 O ATOM 5 CB LYS A 1 -2.166 1.769 -5.359 1.00 0.00 C ATOM 6 CG LYS A 1 -1.360 2.827 -6.098 1.00 0.00 C ATOM 7 CD LYS A 1 -1.817 2.970 -7.542 1.00 0.00 C ATOM 8 CE LYS A 1 -1.972 4.430 -7.939 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.366 4.917 -7.734 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.908 1.312 -2.795 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.444 1.016 -2.134 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.929 0.155 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.033 3.083 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.619 0.827 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.105 1.607 -5.889 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.460 3.785 -5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.303 2.562 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.096 2.488 -8.202 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.767 2.453 -7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.284 5.040 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.695 4.553 -8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.460 5.876 -8.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.031 4.280 -8.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.581 4.936 -6.717 1.00 0.00 H new ATOM 25 N TRP A 2 -4.456 2.463 -2.472 1.00 0.00 N ATOM 26 CA TRP A 2 -5.894 2.565 -2.293 1.00 0.00 C ATOM 27 C TRP A 2 -6.421 3.994 -2.455 1.00 0.00 C ATOM 28 O TRP A 2 -6.504 4.508 -3.571 1.00 0.00 O ATOM 29 CB TRP A 2 -6.451 1.899 -1.008 1.00 0.00 C ATOM 30 CG TRP A 2 -5.688 1.987 0.303 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.571 0.956 1.188 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.027 3.106 0.933 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.893 1.345 2.308 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.543 2.648 2.180 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.785 4.433 0.588 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.847 3.461 3.067 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.093 5.235 1.477 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.631 4.748 2.699 1.00 0.00 C ATOM 0 H TRP A 2 -3.891 2.575 -1.630 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.288 1.970 -3.117 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.441 2.319 -0.832 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.589 0.841 -1.229 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.963 -0.037 1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.684 0.751 3.111 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.131 4.828 -0.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.492 3.082 4.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.905 6.266 1.218 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.092 5.407 3.364 1.00 0.00 H new ATOM 49 N TYR A 3 -6.818 4.606 -1.357 1.00 0.00 N ATOM 50 CA TYR A 3 -7.394 5.956 -1.382 1.00 0.00 C ATOM 51 C TYR A 3 -6.390 7.055 -1.006 1.00 0.00 C ATOM 52 O TYR A 3 -5.643 7.533 -1.859 1.00 0.00 O ATOM 53 CB TYR A 3 -8.635 6.014 -0.461 1.00 0.00 C ATOM 54 CG TYR A 3 -8.621 4.959 0.633 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.474 4.735 1.376 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.728 4.159 0.883 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.415 3.750 2.339 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.688 3.173 1.856 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.528 2.972 2.579 1.00 0.00 C ATOM 60 OH TYR A 3 -8.481 1.984 3.538 1.00 0.00 O ATOM 0 H TYR A 3 -6.756 4.195 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.687 6.156 -2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.693 7.001 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.534 5.889 -1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.603 5.348 1.196 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.632 4.307 0.312 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.506 3.589 2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.559 2.565 2.048 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.348 1.530 3.582 1.00 0.00 H new ATOM 70 N PHE A 4 -6.416 7.494 0.254 1.00 0.00 N ATOM 71 CA PHE A 4 -5.551 8.582 0.727 1.00 0.00 C ATOM 72 C PHE A 4 -4.054 8.252 0.671 1.00 0.00 C ATOM 73 O PHE A 4 -3.350 8.380 1.675 1.00 0.00 O ATOM 74 CB PHE A 4 -5.939 8.982 2.159 1.00 0.00 C ATOM 75 CG PHE A 4 -6.419 7.839 3.009 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.541 6.859 3.435 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.752 7.741 3.374 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.979 5.800 4.211 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.198 6.686 4.150 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.311 5.715 4.570 1.00 0.00 C ATOM 0 H PHE A 4 -7.031 7.111 0.972 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.712 9.414 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.077 9.442 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.721 9.740 2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.499 6.921 3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.451 8.497 3.049 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.282 5.042 4.535 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.240 6.622 4.427 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.657 4.892 5.177 1.00 0.00 H new ATOM 90 N ARG A 5 -3.554 7.869 -0.503 1.00 0.00 N ATOM 91 CA ARG A 5 -2.131 7.578 -0.663 1.00 0.00 C ATOM 92 C ARG A 5 -1.722 7.585 -2.128 1.00 0.00 C ATOM 93 O ARG A 5 -1.011 8.487 -2.570 1.00 0.00 O ATOM 94 CB ARG A 5 -1.715 6.249 -0.001 1.00 0.00 C ATOM 95 CG ARG A 5 -2.343 4.983 -0.570 1.00 0.00 C ATOM 96 CD ARG A 5 -1.434 4.239 -1.540 1.00 0.00 C ATOM 97 NE ARG A 5 -0.060 4.716 -1.517 1.00 0.00 N ATOM 98 CZ ARG A 5 0.864 4.295 -0.645 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.525 3.549 0.390 1.00 0.00 N ATOM 100 NH2 ARG A 5 2.127 4.665 -0.778 1.00 0.00 N ATOM 0 H ARG A 5 -4.109 7.754 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.602 8.379 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.631 6.155 -0.074 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.959 6.305 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.608 4.317 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.270 5.244 -1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.447 3.176 -1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.830 4.341 -2.550 1.00 0.00 H new ATOM 0 HE ARG A 5 0.216 5.414 -2.208 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.450 3.287 0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.239 3.234 1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.401 5.275 -1.548 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.826 4.341 -0.110 1.00 0.00 H new ATOM 114 N VAL A 6 -2.172 6.579 -2.873 1.00 0.00 N ATOM 115 CA VAL A 6 -1.865 6.437 -4.295 1.00 0.00 C ATOM 116 C VAL A 6 -0.379 6.716 -4.627 1.00 0.00 C ATOM 117 O VAL A 6 0.018 6.679 -5.790 1.00 0.00 O ATOM 118 CB VAL A 6 -2.813 7.323 -5.140 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.284 8.507 -4.321 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.164 7.783 -6.438 1.00 0.00 C ATOM 0 H VAL A 6 -2.764 5.834 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.034 5.392 -4.556 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.675 6.717 -5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.950 9.124 -4.924 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.818 8.151 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.424 9.099 -4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.866 8.401 -6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.270 8.364 -6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.890 6.914 -7.036 1.00 0.00 H new ATOM 130 N TYR A 7 0.450 6.954 -3.607 1.00 0.00 N ATOM 131 CA TYR A 7 1.873 7.197 -3.819 1.00 0.00 C ATOM 132 C TYR A 7 2.640 5.867 -3.924 1.00 0.00 C ATOM 133 O TYR A 7 3.863 5.851 -4.057 1.00 0.00 O ATOM 134 CB TYR A 7 2.454 8.124 -2.721 1.00 0.00 C ATOM 135 CG TYR A 7 2.493 7.559 -1.303 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.330 7.186 -0.632 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.703 7.394 -0.641 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.371 6.667 0.658 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.755 6.879 0.643 1.00 0.00 C ATOM 140 CZ TYR A 7 2.589 6.518 1.287 1.00 0.00 C ATOM 141 OH TYR A 7 2.642 6.008 2.564 1.00 0.00 O ATOM 0 H TYR A 7 0.158 6.983 -2.630 1.00 0.00 H new ATOM 0 HA TYR A 7 1.996 7.720 -4.768 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.470 8.397 -3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.869 9.043 -2.706 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.376 7.302 -1.124 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.621 7.673 -1.137 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.459 6.384 1.162 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.706 6.760 1.140 1.00 0.00 H new ATOM 0 HH TYR A 7 3.575 5.967 2.861 1.00 0.00 H new ATOM 151 N TYR A 8 1.893 4.754 -3.875 1.00 0.00 N ATOM 152 CA TYR A 8 2.449 3.413 -3.974 1.00 0.00 C ATOM 153 C TYR A 8 1.346 2.412 -4.244 1.00 0.00 C ATOM 154 O TYR A 8 0.179 2.663 -3.954 1.00 0.00 O ATOM 155 CB TYR A 8 3.125 3.056 -2.675 1.00 0.00 C ATOM 156 CG TYR A 8 2.987 1.605 -2.233 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.852 0.637 -2.719 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.032 1.212 -1.289 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.774 -0.670 -2.294 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.963 -0.086 -0.847 1.00 0.00 C ATOM 161 CZ TYR A 8 2.835 -1.027 -1.351 1.00 0.00 C ATOM 162 OH TYR A 8 2.783 -2.325 -0.895 1.00 0.00 O ATOM 0 H TYR A 8 0.879 4.769 -3.765 1.00 0.00 H new ATOM 0 HA TYR A 8 3.169 3.387 -4.792 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.186 3.290 -2.763 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.722 3.695 -1.890 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.602 0.914 -3.445 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.337 1.942 -0.901 1.00 0.00 H new ATOM 0 HE1 TYR A 8 4.446 -1.413 -2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.228 -0.369 -0.107 1.00 0.00 H new ATOM 0 HH TYR A 8 3.496 -2.849 -1.317 1.00 0.00 H new ATOM 172 N ARG A 9 1.730 1.267 -4.768 1.00 0.00 N ATOM 173 CA ARG A 9 0.784 0.208 -5.050 1.00 0.00 C ATOM 174 C ARG A 9 1.241 -1.069 -4.379 1.00 0.00 C ATOM 175 O ARG A 9 2.290 -1.619 -4.717 1.00 0.00 O ATOM 176 CB ARG A 9 0.676 -0.009 -6.558 1.00 0.00 C ATOM 177 CG ARG A 9 1.986 -0.466 -7.184 1.00 0.00 C ATOM 178 CD ARG A 9 2.359 0.386 -8.388 1.00 0.00 C ATOM 179 NE ARG A 9 3.411 -0.234 -9.191 1.00 0.00 N ATOM 180 CZ ARG A 9 4.693 -0.269 -8.834 1.00 0.00 C ATOM 181 NH1 ARG A 9 5.085 0.278 -7.688 1.00 0.00 N ATOM 182 NH2 ARG A 9 5.586 -0.851 -9.623 1.00 0.00 N ATOM 0 H ARG A 9 2.696 1.045 -5.008 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.195 0.490 -4.664 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.096 -0.752 -6.759 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.357 0.919 -7.032 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.782 -0.415 -6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.900 -1.509 -7.488 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.476 0.545 -9.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.692 1.367 -8.049 1.00 0.00 H new ATOM 0 HE ARG A 9 3.147 -0.665 -10.077 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.402 0.727 -7.078 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.068 0.249 -7.419 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.291 -1.272 -10.504 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.568 -0.878 -9.349 1.00 0.00 H new ATOM 196 N GLY A 10 0.465 -1.538 -3.419 1.00 0.00 N ATOM 197 CA GLY A 10 0.844 -2.741 -2.727 1.00 0.00 C ATOM 198 C GLY A 10 0.252 -2.851 -1.336 1.00 0.00 C ATOM 199 O GLY A 10 0.301 -3.923 -0.732 1.00 0.00 O ATOM 0 H GLY A 10 -0.409 -1.112 -3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.531 -3.603 -3.316 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.931 -2.782 -2.655 1.00 0.00 H new ATOM 203 N ILE A 11 -0.306 -1.748 -0.817 1.00 0.00 N ATOM 204 CA ILE A 11 -0.907 -1.749 0.520 1.00 0.00 C ATOM 205 C ILE A 11 -1.601 -3.083 0.768 1.00 0.00 C ATOM 206 O ILE A 11 -1.349 -3.756 1.767 1.00 0.00 O ATOM 207 CB ILE A 11 -1.937 -0.606 0.682 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.252 0.749 0.837 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.863 -0.860 1.867 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.205 1.903 0.615 1.00 0.00 C ATOM 0 H ILE A 11 -0.353 -0.851 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.107 -1.596 1.245 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.535 -0.585 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.821 0.824 1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.427 0.820 0.128 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.575 -0.040 1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.403 -1.794 1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.274 -0.928 2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.670 2.845 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.616 1.846 -0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.016 1.850 1.341 1.00 0.00 H new ATOM 222 N TYR A 12 -2.472 -3.450 -0.165 1.00 0.00 N ATOM 223 CA TYR A 12 -3.210 -4.708 -0.079 1.00 0.00 C ATOM 224 C TYR A 12 -4.199 -4.662 1.074 1.00 0.00 C ATOM 225 O TYR A 12 -4.340 -5.626 1.828 1.00 0.00 O ATOM 226 CB TYR A 12 -2.238 -5.885 0.095 1.00 0.00 C ATOM 227 CG TYR A 12 -2.900 -7.245 0.169 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.494 -7.820 -0.950 1.00 0.00 C ATOM 229 CD2 TYR A 12 -2.915 -7.964 1.358 1.00 0.00 C ATOM 230 CE1 TYR A 12 -4.082 -9.061 -0.885 1.00 0.00 C ATOM 231 CE2 TYR A 12 -3.504 -9.212 1.429 1.00 0.00 C ATOM 232 CZ TYR A 12 -4.086 -9.757 0.305 1.00 0.00 C ATOM 233 OH TYR A 12 -4.671 -11.000 0.373 1.00 0.00 O ATOM 0 H TYR A 12 -2.686 -2.894 -0.993 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.765 -4.851 -1.006 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.534 -5.883 -0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.658 -5.728 1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.493 -7.282 -1.886 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.459 -7.541 2.241 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.540 -9.490 -1.764 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.508 -9.758 2.361 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.585 -11.353 1.283 1.00 0.00 H new ATOM 243 N TYR A 13 -4.881 -3.527 1.208 1.00 0.00 N ATOM 244 CA TYR A 13 -5.860 -3.342 2.271 1.00 0.00 C ATOM 245 C TYR A 13 -6.767 -4.562 2.389 1.00 0.00 C ATOM 246 O TYR A 13 -6.925 -5.136 3.467 1.00 0.00 O ATOM 247 CB TYR A 13 -6.706 -2.098 2.012 1.00 0.00 C ATOM 248 CG TYR A 13 -7.308 -2.041 0.621 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.568 -1.590 -0.471 1.00 0.00 C ATOM 250 CD2 TYR A 13 -8.620 -2.440 0.401 1.00 0.00 C ATOM 251 CE1 TYR A 13 -7.122 -1.540 -1.736 1.00 0.00 C ATOM 252 CE2 TYR A 13 -9.180 -2.391 -0.862 1.00 0.00 C ATOM 253 CZ TYR A 13 -8.429 -1.941 -1.924 1.00 0.00 C ATOM 254 OH TYR A 13 -8.985 -1.892 -3.182 1.00 0.00 O ATOM 0 H TYR A 13 -4.772 -2.722 0.592 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.317 -3.214 3.207 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.510 -2.058 2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.089 -1.213 2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.545 -1.275 -0.326 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.213 -2.795 1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.536 -1.189 -2.572 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.202 -2.704 -1.015 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.911 -2.210 -3.143 1.00 0.00 H new ATOM 264 N ARG A 14 -7.346 -4.954 1.261 1.00 0.00 N ATOM 265 CA ARG A 14 -8.228 -6.109 1.201 1.00 0.00 C ATOM 266 C ARG A 14 -7.826 -6.994 0.028 1.00 0.00 C ATOM 267 O ARG A 14 -7.160 -8.009 0.212 1.00 0.00 O ATOM 268 CB ARG A 14 -9.686 -5.665 1.060 1.00 0.00 C ATOM 269 CG ARG A 14 -10.225 -4.950 2.290 1.00 0.00 C ATOM 270 CD ARG A 14 -11.336 -3.976 1.930 1.00 0.00 C ATOM 271 NE ARG A 14 -11.236 -2.728 2.683 1.00 0.00 N ATOM 272 CZ ARG A 14 -12.064 -1.699 2.527 1.00 0.00 C ATOM 273 NH1 ARG A 14 -13.053 -1.762 1.644 1.00 0.00 N ATOM 274 NH2 ARG A 14 -11.904 -0.601 3.254 1.00 0.00 N ATOM 0 H ARG A 14 -7.217 -4.481 0.366 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.135 -6.677 2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.774 -5.004 0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.305 -6.539 0.857 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.601 -5.684 3.003 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.415 -4.413 2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.296 -3.759 0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -12.303 -4.441 2.125 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.486 -2.641 3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.181 -2.603 1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.685 -0.970 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.145 -0.545 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.540 0.188 3.133 1.00 0.00 H new ATOM 288 N ARG A 15 -8.211 -6.579 -1.180 1.00 0.00 N ATOM 289 CA ARG A 15 -7.869 -7.311 -2.400 1.00 0.00 C ATOM 290 C ARG A 15 -8.083 -8.815 -2.246 1.00 0.00 C ATOM 291 O ARG A 15 -9.110 -9.359 -2.650 1.00 0.00 O ATOM 292 CB ARG A 15 -6.403 -7.053 -2.766 1.00 0.00 C ATOM 293 CG ARG A 15 -6.186 -5.932 -3.764 1.00 0.00 C ATOM 294 CD ARG A 15 -7.051 -6.103 -5.004 1.00 0.00 C ATOM 295 NE ARG A 15 -6.527 -5.363 -6.147 1.00 0.00 N ATOM 296 CZ ARG A 15 -5.388 -5.664 -6.767 1.00 0.00 C ATOM 297 NH1 ARG A 15 -4.648 -6.686 -6.354 1.00 0.00 N ATOM 298 NH2 ARG A 15 -4.987 -4.941 -7.803 1.00 0.00 N ATOM 0 H ARG A 15 -8.762 -5.736 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.530 -6.952 -3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.851 -6.822 -1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.978 -7.970 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.413 -4.976 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.136 -5.903 -4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.115 -7.161 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.064 -5.765 -4.788 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.065 -4.568 -6.491 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.951 -7.246 -5.557 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.776 -6.911 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.551 -4.154 -8.125 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.114 -5.171 -8.278 1.00 0.00 H new ATOM 312 N TYR A 16 -7.078 -9.469 -1.675 1.00 0.00 N ATOM 313 CA TYR A 16 -7.079 -10.906 -1.456 1.00 0.00 C ATOM 314 C TYR A 16 -7.668 -11.654 -2.654 1.00 0.00 C ATOM 315 O TYR A 16 -8.283 -12.709 -2.500 1.00 0.00 O ATOM 316 CB TYR A 16 -7.839 -11.259 -0.172 1.00 0.00 C ATOM 317 CG TYR A 16 -9.347 -11.173 -0.295 1.00 0.00 C ATOM 318 CD1 TYR A 16 -10.005 -9.956 -0.172 1.00 0.00 C ATOM 319 CD2 TYR A 16 -10.110 -12.311 -0.529 1.00 0.00 C ATOM 320 CE1 TYR A 16 -11.381 -9.874 -0.281 1.00 0.00 C ATOM 321 CE2 TYR A 16 -11.484 -12.238 -0.639 1.00 0.00 C ATOM 322 CZ TYR A 16 -12.116 -11.019 -0.514 1.00 0.00 C ATOM 323 OH TYR A 16 -13.485 -10.942 -0.622 1.00 0.00 O ATOM 0 H TYR A 16 -6.229 -9.008 -1.348 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.042 -11.224 -1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.568 -12.271 0.130 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.513 -10.590 0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.432 -9.059 0.012 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.620 -13.268 -0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.878 -8.920 -0.184 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.062 -13.132 -0.822 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.851 -11.836 -0.787 1.00 0.00 H new