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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= -0.0118 (180deg=-0.186) USER MOD Single : A 3 TYR OH : rot -39:sc= -2.02 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= -0.0303 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00813 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.485 -9.463 3.693 1.00 0.00 N ATOM 2 CA LYS A 1 -8.568 -7.981 3.598 1.00 0.00 C ATOM 3 C LYS A 1 -7.179 -7.353 3.554 1.00 0.00 C ATOM 4 O LYS A 1 -6.706 -6.795 4.545 1.00 0.00 O ATOM 5 CB LYS A 1 -9.347 -7.458 4.807 1.00 0.00 C ATOM 6 CG LYS A 1 -10.050 -6.135 4.549 1.00 0.00 C ATOM 7 CD LYS A 1 -11.446 -6.118 5.152 1.00 0.00 C ATOM 8 CE LYS A 1 -12.099 -4.754 5.002 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.424 -3.720 5.836 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.444 -9.863 3.721 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.978 -9.836 2.865 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.974 -9.727 4.559 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.080 -7.709 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.087 -8.202 5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.662 -7.339 5.647 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.461 -5.321 4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.114 -5.959 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.063 -6.874 4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.391 -6.382 6.208 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.071 -4.451 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.149 -4.821 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.019 -2.868 5.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.276 -4.091 6.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.505 -3.479 5.413 1.00 0.00 H new ATOM 25 N TRP A 2 -6.529 -7.449 2.399 1.00 0.00 N ATOM 26 CA TRP A 2 -5.196 -6.896 2.220 1.00 0.00 C ATOM 27 C TRP A 2 -5.202 -5.373 2.392 1.00 0.00 C ATOM 28 O TRP A 2 -5.999 -4.831 3.158 1.00 0.00 O ATOM 29 CB TRP A 2 -4.688 -7.280 0.832 1.00 0.00 C ATOM 30 CG TRP A 2 -5.447 -6.639 -0.272 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.616 -5.955 -0.172 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.087 -6.631 -1.648 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.003 -5.518 -1.408 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.079 -5.920 -2.335 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.014 -7.156 -2.357 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.032 -5.720 -3.713 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.963 -6.962 -3.724 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.966 -6.248 -4.391 1.00 0.00 C ATOM 0 H TRP A 2 -6.908 -7.907 1.570 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.532 -7.305 2.981 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.637 -7.004 0.749 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.743 -8.363 0.720 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.158 -5.782 0.746 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.845 -4.979 -1.608 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.235 -7.705 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.806 -5.170 -4.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.136 -7.368 -4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.898 -6.111 -5.460 1.00 0.00 H new ATOM 49 N TYR A 3 -4.308 -4.688 1.679 1.00 0.00 N ATOM 50 CA TYR A 3 -4.208 -3.234 1.754 1.00 0.00 C ATOM 51 C TYR A 3 -3.869 -2.633 0.388 1.00 0.00 C ATOM 52 O TYR A 3 -3.418 -1.493 0.311 1.00 0.00 O ATOM 53 CB TYR A 3 -3.135 -2.837 2.768 1.00 0.00 C ATOM 54 CG TYR A 3 -1.820 -3.555 2.564 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.507 -4.142 1.342 1.00 0.00 C ATOM 56 CD2 TYR A 3 -0.893 -3.648 3.592 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.308 -4.802 1.154 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.309 -4.306 3.412 1.00 0.00 C ATOM 59 CZ TYR A 3 0.596 -4.882 2.192 1.00 0.00 C ATOM 60 OH TYR A 3 1.790 -5.539 2.009 1.00 0.00 O ATOM 0 H TYR A 3 -3.641 -5.121 1.041 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.175 -2.845 2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.967 -1.762 2.705 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.501 -3.044 3.773 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.213 -4.081 0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.114 -3.199 4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.080 -5.253 0.199 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.020 -4.369 4.223 1.00 0.00 H new ATOM 0 HH TYR A 3 1.642 -6.341 1.465 1.00 0.00 H new ATOM 70 N PHE A 4 -4.100 -3.418 -0.677 1.00 0.00 N ATOM 71 CA PHE A 4 -3.838 -3.007 -2.065 1.00 0.00 C ATOM 72 C PHE A 4 -2.784 -1.896 -2.176 1.00 0.00 C ATOM 73 O PHE A 4 -1.638 -2.162 -2.539 1.00 0.00 O ATOM 74 CB PHE A 4 -5.145 -2.597 -2.768 1.00 0.00 C ATOM 75 CG PHE A 4 -5.880 -1.459 -2.117 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.196 -1.497 -0.769 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.248 -0.348 -2.857 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.865 -0.447 -0.171 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.917 0.706 -2.264 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.224 0.658 -0.919 1.00 0.00 C ATOM 0 H PHE A 4 -4.477 -4.363 -0.598 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.421 -3.877 -2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.917 -2.322 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.806 -3.462 -2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.916 -2.357 -0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.010 -0.305 -3.909 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.107 -0.490 0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.199 1.566 -2.852 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.743 1.482 -0.453 1.00 0.00 H new ATOM 90 N ARG A 5 -3.163 -0.658 -1.863 1.00 0.00 N ATOM 91 CA ARG A 5 -2.233 0.462 -1.934 1.00 0.00 C ATOM 92 C ARG A 5 -2.404 1.390 -0.746 1.00 0.00 C ATOM 93 O ARG A 5 -1.446 1.690 -0.037 1.00 0.00 O ATOM 94 CB ARG A 5 -2.427 1.258 -3.230 1.00 0.00 C ATOM 95 CG ARG A 5 -2.974 0.435 -4.387 1.00 0.00 C ATOM 96 CD ARG A 5 -1.940 -0.554 -4.905 1.00 0.00 C ATOM 97 NE ARG A 5 -1.824 -0.510 -6.361 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.785 -0.993 -7.036 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.231 -1.555 -6.393 1.00 0.00 N ATOM 100 NH2 ARG A 5 -0.759 -0.912 -8.359 1.00 0.00 N ATOM 0 H ARG A 5 -4.104 -0.408 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.226 0.046 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.106 2.089 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.471 1.690 -3.525 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.864 -0.104 -4.063 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.280 1.100 -5.195 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.971 -0.334 -4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.214 -1.562 -4.593 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.584 -0.084 -6.891 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.218 -1.618 -5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.025 -1.924 -6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.536 -0.479 -8.859 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.038 -1.282 -8.877 1.00 0.00 H new ATOM 114 N VAL A 6 -3.635 1.843 -0.554 1.00 0.00 N ATOM 115 CA VAL A 6 -3.980 2.759 0.530 1.00 0.00 C ATOM 116 C VAL A 6 -2.920 3.817 0.707 1.00 0.00 C ATOM 117 O VAL A 6 -1.830 3.559 1.216 1.00 0.00 O ATOM 118 CB VAL A 6 -4.159 2.035 1.859 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.655 2.989 2.936 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.095 0.854 1.709 1.00 0.00 C ATOM 0 H VAL A 6 -4.426 1.587 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.926 3.220 0.245 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.185 1.656 2.169 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.775 2.448 3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.932 3.793 3.071 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.614 3.410 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.207 0.354 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.069 1.203 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.684 0.154 0.982 1.00 0.00 H new ATOM 130 N TYR A 7 -3.245 5.004 0.268 1.00 0.00 N ATOM 131 CA TYR A 7 -2.326 6.107 0.347 1.00 0.00 C ATOM 132 C TYR A 7 -2.998 7.374 -0.098 1.00 0.00 C ATOM 133 O TYR A 7 -2.718 8.448 0.417 1.00 0.00 O ATOM 134 CB TYR A 7 -1.131 5.803 -0.550 1.00 0.00 C ATOM 135 CG TYR A 7 -0.978 6.727 -1.760 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.009 6.882 -2.689 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.205 7.420 -1.989 1.00 0.00 C ATOM 138 CE1 TYR A 7 -1.859 7.698 -3.794 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.360 8.235 -3.094 1.00 0.00 C ATOM 140 CZ TYR A 7 -0.673 8.370 -3.992 1.00 0.00 C ATOM 141 OH TYR A 7 -0.522 9.179 -5.095 1.00 0.00 O ATOM 0 H TYR A 7 -4.147 5.232 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.994 6.241 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.222 5.861 0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.214 4.776 -0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.940 6.355 -2.541 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.021 7.319 -1.288 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.669 7.809 -4.500 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.288 8.764 -3.252 1.00 0.00 H new ATOM 0 HH TYR A 7 0.372 9.581 -5.086 1.00 0.00 H new ATOM 151 N TYR A 8 -3.878 7.222 -1.081 1.00 0.00 N ATOM 152 CA TYR A 8 -4.608 8.339 -1.660 1.00 0.00 C ATOM 153 C TYR A 8 -3.630 9.426 -2.100 1.00 0.00 C ATOM 154 O TYR A 8 -3.425 9.676 -3.286 1.00 0.00 O ATOM 155 CB TYR A 8 -5.601 8.863 -0.643 1.00 0.00 C ATOM 156 CG TYR A 8 -5.377 8.320 0.760 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.701 7.003 1.071 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.816 9.110 1.758 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.474 6.490 2.336 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.587 8.604 3.022 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.917 7.295 3.307 1.00 0.00 C ATOM 162 OH TYR A 8 -4.690 6.791 4.567 1.00 0.00 O ATOM 0 H TYR A 8 -4.104 6.319 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.158 8.012 -2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.542 9.951 -0.617 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.610 8.606 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.137 6.370 0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.555 10.135 1.541 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.731 5.466 2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.151 9.231 3.785 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.292 7.487 5.131 1.00 0.00 H new ATOM 172 N ARG A 9 -3.012 10.016 -1.108 1.00 0.00 N ATOM 173 CA ARG A 9 -1.995 11.033 -1.268 1.00 0.00 C ATOM 174 C ARG A 9 -1.014 10.817 -0.130 1.00 0.00 C ATOM 175 O ARG A 9 -0.637 11.749 0.581 1.00 0.00 O ATOM 176 CB ARG A 9 -2.619 12.428 -1.196 1.00 0.00 C ATOM 177 CG ARG A 9 -3.144 12.795 0.185 1.00 0.00 C ATOM 178 CD ARG A 9 -4.357 13.708 0.094 1.00 0.00 C ATOM 179 NE ARG A 9 -5.175 13.653 1.304 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.873 14.292 2.432 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.774 15.033 2.509 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.672 14.190 3.484 1.00 0.00 N ATOM 0 H ARG A 9 -3.208 9.796 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.499 10.962 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.875 13.165 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.438 12.487 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.410 11.888 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.357 13.289 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.027 14.733 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.962 13.422 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.027 13.092 1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.156 15.115 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.547 15.521 3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.518 13.622 3.429 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.441 14.679 4.349 1.00 0.00 H new ATOM 196 N GLY A 10 -0.694 9.539 0.092 1.00 0.00 N ATOM 197 CA GLY A 10 0.138 9.165 1.207 1.00 0.00 C ATOM 198 C GLY A 10 1.428 8.463 0.909 1.00 0.00 C ATOM 199 O GLY A 10 2.487 9.090 0.904 1.00 0.00 O ATOM 0 H GLY A 10 -1.003 8.760 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.370 10.069 1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.449 8.523 1.863 1.00 0.00 H new ATOM 203 N ILE A 11 1.366 7.136 0.831 1.00 0.00 N ATOM 204 CA ILE A 11 2.588 6.372 0.747 1.00 0.00 C ATOM 205 C ILE A 11 2.506 4.940 0.243 1.00 0.00 C ATOM 206 O ILE A 11 3.076 4.035 0.852 1.00 0.00 O ATOM 207 CB ILE A 11 3.042 6.261 2.176 1.00 0.00 C ATOM 208 CG1 ILE A 11 1.846 5.842 3.062 1.00 0.00 C ATOM 209 CG2 ILE A 11 3.660 7.547 2.642 1.00 0.00 C ATOM 210 CD1 ILE A 11 0.739 5.065 2.324 1.00 0.00 C ATOM 0 H ILE A 11 0.505 6.589 0.825 1.00 0.00 H new ATOM 0 HA ILE A 11 3.224 6.889 0.028 1.00 0.00 H new ATOM 0 HB ILE A 11 3.813 5.495 2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.217 5.228 3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.409 6.737 3.506 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.981 7.442 3.678 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.522 7.784 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.927 8.350 2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.058 4.813 3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.335 5.682 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.155 4.149 1.904 1.00 0.00 H new ATOM 222 N TYR A 12 1.849 4.746 -0.839 1.00 0.00 N ATOM 223 CA TYR A 12 1.717 3.426 -1.451 1.00 0.00 C ATOM 224 C TYR A 12 2.728 2.379 -0.960 1.00 0.00 C ATOM 225 O TYR A 12 3.922 2.655 -0.840 1.00 0.00 O ATOM 226 CB TYR A 12 1.932 3.623 -2.919 1.00 0.00 C ATOM 227 CG TYR A 12 0.677 3.571 -3.721 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.384 4.348 -3.345 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.553 2.754 -4.835 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.571 4.326 -4.062 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.621 2.720 -5.560 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.684 3.507 -5.168 1.00 0.00 C ATOM 233 OH TYR A 12 -2.859 3.479 -5.882 1.00 0.00 O ATOM 0 H TYR A 12 1.373 5.490 -1.350 1.00 0.00 H new ATOM 0 HA TYR A 12 0.734 3.037 -1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.416 4.586 -3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.617 2.857 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.296 4.987 -2.479 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.385 2.137 -5.139 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.402 4.945 -3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.707 2.082 -6.427 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.772 2.852 -6.630 1.00 0.00 H new ATOM 243 N TYR A 13 2.234 1.167 -0.720 1.00 0.00 N ATOM 244 CA TYR A 13 3.079 0.055 -0.282 1.00 0.00 C ATOM 245 C TYR A 13 3.250 -0.967 -1.400 1.00 0.00 C ATOM 246 O TYR A 13 4.355 -1.449 -1.647 1.00 0.00 O ATOM 247 CB TYR A 13 2.470 -0.611 0.953 1.00 0.00 C ATOM 248 CG TYR A 13 2.007 0.389 1.982 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.587 1.644 2.042 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.997 0.084 2.885 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.180 2.574 2.965 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.582 1.010 3.819 1.00 0.00 C ATOM 253 CZ TYR A 13 1.174 2.255 3.856 1.00 0.00 C ATOM 254 OH TYR A 13 0.766 3.180 4.790 1.00 0.00 O ATOM 0 H TYR A 13 1.248 0.927 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 13 4.062 0.449 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.626 -1.230 0.648 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.207 -1.276 1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.376 1.896 1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.531 -0.890 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.643 3.549 2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.203 0.761 4.518 1.00 0.00 H new ATOM 0 HH TYR A 13 0.050 2.797 5.338 1.00 0.00 H new ATOM 264 N ARG A 14 2.145 -1.288 -2.073 1.00 0.00 N ATOM 265 CA ARG A 14 2.151 -2.249 -3.179 1.00 0.00 C ATOM 266 C ARG A 14 3.045 -3.452 -2.877 1.00 0.00 C ATOM 267 O ARG A 14 3.878 -3.840 -3.697 1.00 0.00 O ATOM 268 CB ARG A 14 2.600 -1.568 -4.475 1.00 0.00 C ATOM 269 CG ARG A 14 4.060 -1.138 -4.478 1.00 0.00 C ATOM 270 CD ARG A 14 4.216 0.316 -4.068 1.00 0.00 C ATOM 271 NE ARG A 14 5.525 0.583 -3.476 1.00 0.00 N ATOM 272 CZ ARG A 14 6.663 0.595 -4.167 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.657 0.356 -5.473 1.00 0.00 N ATOM 274 NH2 ARG A 14 7.811 0.849 -3.554 1.00 0.00 N ATOM 0 H ARG A 14 1.227 -0.893 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 14 1.132 -2.615 -3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.432 -2.250 -5.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.974 -0.693 -4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.628 -1.772 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.480 -1.283 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.076 0.955 -4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.435 0.576 -3.353 1.00 0.00 H new ATOM 0 HE ARG A 14 5.570 0.771 -2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.778 0.162 -5.952 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.532 0.366 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.823 1.036 -2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.682 0.858 -4.085 1.00 0.00 H new ATOM 288 N ARG A 15 2.865 -4.039 -1.699 1.00 0.00 N ATOM 289 CA ARG A 15 3.656 -5.196 -1.296 1.00 0.00 C ATOM 290 C ARG A 15 2.760 -6.321 -0.785 1.00 0.00 C ATOM 291 O ARG A 15 3.075 -6.975 0.209 1.00 0.00 O ATOM 292 CB ARG A 15 4.665 -4.798 -0.217 1.00 0.00 C ATOM 293 CG ARG A 15 4.055 -3.992 0.920 1.00 0.00 C ATOM 294 CD ARG A 15 4.495 -4.513 2.280 1.00 0.00 C ATOM 295 NE ARG A 15 5.446 -3.617 2.932 1.00 0.00 N ATOM 296 CZ ARG A 15 6.748 -3.586 2.657 1.00 0.00 C ATOM 297 NH1 ARG A 15 7.259 -4.399 1.739 1.00 0.00 N ATOM 298 NH2 ARG A 15 7.542 -2.741 3.299 1.00 0.00 N ATOM 0 H ARG A 15 2.180 -3.734 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 15 4.195 -5.559 -2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.121 -5.699 0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.464 -4.216 -0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.344 -2.946 0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.968 -4.030 0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.621 -4.640 2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.948 -5.497 2.161 1.00 0.00 H new ATOM 0 HE ARG A 15 5.091 -2.976 3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.653 -5.051 1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.257 -4.371 1.532 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.155 -2.114 4.004 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.540 -2.718 3.088 1.00 0.00 H new ATOM 312 N TYR A 16 1.645 -6.546 -1.473 1.00 0.00 N ATOM 313 CA TYR A 16 0.708 -7.595 -1.088 1.00 0.00 C ATOM 314 C TYR A 16 1.154 -8.948 -1.638 1.00 0.00 C ATOM 315 O TYR A 16 2.228 -9.067 -2.224 1.00 0.00 O ATOM 316 CB TYR A 16 -0.700 -7.264 -1.589 1.00 0.00 C ATOM 317 CG TYR A 16 -0.807 -7.192 -3.095 1.00 0.00 C ATOM 318 CD1 TYR A 16 -0.878 -8.349 -3.859 1.00 0.00 C ATOM 319 CD2 TYR A 16 -0.835 -5.969 -3.753 1.00 0.00 C ATOM 320 CE1 TYR A 16 -0.975 -8.292 -5.235 1.00 0.00 C ATOM 321 CE2 TYR A 16 -0.932 -5.902 -5.130 1.00 0.00 C ATOM 322 CZ TYR A 16 -1.002 -7.066 -5.866 1.00 0.00 C ATOM 323 OH TYR A 16 -1.098 -7.004 -7.238 1.00 0.00 O ATOM 0 H TYR A 16 1.369 -6.016 -2.300 1.00 0.00 H new ATOM 0 HA TYR A 16 0.691 -7.652 0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.394 -8.019 -1.220 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.012 -6.309 -1.165 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.857 -9.311 -3.368 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.780 -5.056 -3.179 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.029 -9.202 -5.814 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.953 -4.943 -5.627 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.106 -6.066 -7.523 1.00 0.00 H new ATOM 333 N ARG A 17 0.320 -9.966 -1.442 1.00 0.00 N ATOM 334 CA ARG A 17 0.628 -11.312 -1.916 1.00 0.00 C ATOM 335 C ARG A 17 1.979 -11.782 -1.381 1.00 0.00 C ATOM 336 O ARG A 17 2.007 -12.363 -0.275 1.00 0.00 O ATOM 337 CB ARG A 17 0.627 -11.354 -3.447 1.00 0.00 C ATOM 338 CG ARG A 17 1.012 -12.709 -4.021 1.00 0.00 C ATOM 339 CD ARG A 17 -0.012 -13.776 -3.666 1.00 0.00 C ATOM 340 NE ARG A 17 -0.901 -14.076 -4.786 1.00 0.00 N ATOM 341 CZ ARG A 17 -0.568 -14.862 -5.807 1.00 0.00 C ATOM 342 NH1 ARG A 17 0.632 -15.427 -5.855 1.00 0.00 N ATOM 343 NH2 ARG A 17 -1.437 -15.083 -6.785 1.00 0.00 N ATOM 344 OXT ARG A 17 2.995 -11.565 -2.072 1.00 0.00 O ATOM 0 H ARG A 17 -0.574 -9.884 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.144 -11.985 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.365 -11.085 -3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.319 -10.600 -3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.100 -12.634 -5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.991 -13.002 -3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.504 -14.686 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.603 -13.442 -2.813 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.832 -13.658 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.305 -15.260 -5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.881 -16.028 -6.640 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.360 -14.650 -6.754 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.182 -15.685 -7.568 1.00 0.00 H new TER 358 ARG A 17