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+ -169:sc= -5.97! (180deg=-6.54!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -64:sc= 1.98 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 150:sc= -2.66! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.864 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.721 2.301 -1.524 1.00 0.00 N ATOM 2 CA LYS A 1 -2.114 3.083 -2.718 1.00 0.00 C ATOM 3 C LYS A 1 -3.622 3.005 -2.976 1.00 0.00 C ATOM 4 O LYS A 1 -4.122 3.636 -3.907 1.00 0.00 O ATOM 5 CB LYS A 1 -1.321 2.538 -3.907 1.00 0.00 C ATOM 6 CG LYS A 1 -1.983 2.712 -5.274 1.00 0.00 C ATOM 7 CD LYS A 1 -1.971 4.161 -5.727 1.00 0.00 C ATOM 8 CE LYS A 1 -1.988 4.267 -7.243 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.611 4.300 -7.811 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.737 2.524 -1.271 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.346 2.544 -0.729 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.803 1.285 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.888 4.138 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.348 3.029 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.138 1.476 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.465 2.097 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.012 2.354 -5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.836 4.680 -5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.084 4.659 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.533 3.420 -7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.525 5.169 -7.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.664 4.373 -8.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.099 5.122 -7.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.107 3.428 -7.551 1.00 0.00 H new ATOM 25 N TRP A 2 -4.355 2.234 -2.172 1.00 0.00 N ATOM 26 CA TRP A 2 -5.790 2.120 -2.394 1.00 0.00 C ATOM 27 C TRP A 2 -6.512 3.478 -2.500 1.00 0.00 C ATOM 28 O TRP A 2 -7.242 3.701 -3.465 1.00 0.00 O ATOM 29 CB TRP A 2 -6.549 1.222 -1.386 1.00 0.00 C ATOM 30 CG TRP A 2 -5.958 0.937 -0.018 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.335 -0.108 0.779 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.962 1.656 0.738 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.656 -0.075 1.968 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.810 0.980 1.970 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.188 2.788 0.519 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.926 1.398 2.958 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.306 3.197 1.501 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.181 2.506 2.704 1.00 0.00 C ATOM 0 H TRP A 2 -3.990 1.696 -1.386 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.825 1.620 -3.362 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.529 1.673 -1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.716 0.261 -1.872 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.066 -0.855 0.509 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.770 -0.741 2.732 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.274 3.340 -0.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.835 0.863 3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.699 4.074 1.332 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.480 2.857 3.447 1.00 0.00 H new ATOM 49 N TYR A 3 -6.387 4.355 -1.494 1.00 0.00 N ATOM 50 CA TYR A 3 -7.126 5.615 -1.514 1.00 0.00 C ATOM 51 C TYR A 3 -6.366 6.886 -1.039 1.00 0.00 C ATOM 52 O TYR A 3 -5.848 7.651 -1.853 1.00 0.00 O ATOM 53 CB TYR A 3 -8.377 5.425 -0.656 1.00 0.00 C ATOM 54 CG TYR A 3 -8.305 4.245 0.303 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.169 4.002 1.072 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.371 3.361 0.417 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.101 2.915 1.924 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.312 2.275 1.273 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.175 2.058 2.022 1.00 0.00 C ATOM 60 OH TYR A 3 -8.111 0.976 2.870 1.00 0.00 O ATOM 0 H TYR A 3 -5.794 4.216 -0.676 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.336 5.817 -2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.551 6.335 -0.082 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.237 5.293 -1.312 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.327 4.674 1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.261 3.524 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.211 2.739 2.509 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.152 1.601 1.354 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.411 0.362 2.564 1.00 0.00 H new ATOM 70 N PHE A 4 -6.421 7.146 0.276 1.00 0.00 N ATOM 71 CA PHE A 4 -5.872 8.364 0.911 1.00 0.00 C ATOM 72 C PHE A 4 -4.427 8.790 0.601 1.00 0.00 C ATOM 73 O PHE A 4 -3.879 9.581 1.371 1.00 0.00 O ATOM 74 CB PHE A 4 -6.005 8.263 2.429 1.00 0.00 C ATOM 75 CG PHE A 4 -5.284 7.089 3.043 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.880 5.835 3.113 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.007 7.246 3.559 1.00 0.00 C ATOM 78 CE1 PHE A 4 -5.212 4.762 3.687 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.337 6.181 4.130 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.939 4.941 4.195 1.00 0.00 C ATOM 0 H PHE A 4 -6.855 6.508 0.943 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.482 9.141 0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.625 9.181 2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.063 8.198 2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.874 5.694 2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.529 8.214 3.514 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.685 3.792 3.736 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.342 6.319 4.526 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.415 4.110 4.643 1.00 0.00 H new ATOM 90 N ARG A 5 -3.789 8.347 -0.474 1.00 0.00 N ATOM 91 CA ARG A 5 -2.421 8.826 -0.719 1.00 0.00 C ATOM 92 C ARG A 5 -1.892 8.466 -2.107 1.00 0.00 C ATOM 93 O ARG A 5 -1.185 9.257 -2.731 1.00 0.00 O ATOM 94 CB ARG A 5 -1.439 8.351 0.364 1.00 0.00 C ATOM 95 CG ARG A 5 -1.974 7.295 1.321 1.00 0.00 C ATOM 96 CD ARG A 5 -1.485 5.939 0.901 1.00 0.00 C ATOM 97 NE ARG A 5 -2.077 5.573 -0.376 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.384 5.463 -0.564 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.215 5.534 0.465 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.860 5.283 -1.786 1.00 0.00 N ATOM 0 H ARG A 5 -4.164 7.693 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.489 9.913 -0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.550 7.954 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.122 9.216 0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.646 7.512 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.064 7.314 1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.398 5.944 0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.745 5.199 1.658 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.456 5.392 -1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.850 5.674 1.407 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.220 5.449 0.315 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.221 5.229 -2.579 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.866 5.198 -1.934 1.00 0.00 H new ATOM 114 N VAL A 6 -2.233 7.276 -2.576 1.00 0.00 N ATOM 115 CA VAL A 6 -1.804 6.780 -3.889 1.00 0.00 C ATOM 116 C VAL A 6 -0.378 7.230 -4.189 1.00 0.00 C ATOM 117 O VAL A 6 -0.145 8.263 -4.817 1.00 0.00 O ATOM 118 CB VAL A 6 -2.777 7.229 -4.999 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.414 8.542 -4.611 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.089 7.333 -6.357 1.00 0.00 C ATOM 0 H VAL A 6 -2.818 6.619 -2.060 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.818 5.690 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.552 6.469 -5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.101 8.859 -5.395 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.962 8.419 -3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.639 9.298 -4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.812 7.652 -7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.280 8.061 -6.300 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.683 6.360 -6.635 1.00 0.00 H new ATOM 130 N TYR A 7 0.563 6.456 -3.684 1.00 0.00 N ATOM 131 CA TYR A 7 1.982 6.760 -3.831 1.00 0.00 C ATOM 132 C TYR A 7 2.840 5.492 -3.972 1.00 0.00 C ATOM 133 O TYR A 7 4.065 5.582 -4.063 1.00 0.00 O ATOM 134 CB TYR A 7 2.440 7.515 -2.581 1.00 0.00 C ATOM 135 CG TYR A 7 2.566 6.596 -1.385 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.440 6.030 -0.793 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.816 6.242 -0.893 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.564 5.136 0.263 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.945 5.362 0.166 1.00 0.00 C ATOM 140 CZ TYR A 7 2.819 4.812 0.738 1.00 0.00 C ATOM 141 OH TYR A 7 2.946 3.927 1.784 1.00 0.00 O ATOM 0 H TYR A 7 0.372 5.601 -3.162 1.00 0.00 H new ATOM 0 HA TYR A 7 2.109 7.352 -4.737 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.401 7.992 -2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.729 8.310 -2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.458 6.289 -1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.702 6.661 -1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.684 4.697 0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.924 5.107 0.543 1.00 0.00 H new ATOM 0 HH TYR A 7 3.895 3.806 1.996 1.00 0.00 H new ATOM 151 N TYR A 8 2.214 4.317 -3.933 1.00 0.00 N ATOM 152 CA TYR A 8 2.961 3.061 -3.996 1.00 0.00 C ATOM 153 C TYR A 8 2.271 2.035 -4.912 1.00 0.00 C ATOM 154 O TYR A 8 2.680 1.900 -6.054 1.00 0.00 O ATOM 155 CB TYR A 8 3.157 2.584 -2.556 1.00 0.00 C ATOM 156 CG TYR A 8 3.117 1.104 -2.313 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.219 0.306 -2.567 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.989 0.521 -1.774 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.193 -1.046 -2.292 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.953 -0.817 -1.486 1.00 0.00 C ATOM 161 CZ TYR A 8 3.057 -1.602 -1.743 1.00 0.00 C ATOM 162 OH TYR A 8 3.029 -2.945 -1.444 1.00 0.00 O ATOM 0 H TYR A 8 1.203 4.208 -3.859 1.00 0.00 H new ATOM 0 HA TYR A 8 3.940 3.202 -4.454 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.118 2.958 -2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.388 3.049 -1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.111 0.747 -2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.120 1.130 -1.576 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.054 -1.662 -2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.063 -1.256 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 8 2.433 -3.098 -0.681 1.00 0.00 H new ATOM 172 N ARG A 9 1.209 1.368 -4.427 1.00 0.00 N ATOM 173 CA ARG A 9 0.408 0.395 -5.221 1.00 0.00 C ATOM 174 C ARG A 9 0.516 -1.063 -4.786 1.00 0.00 C ATOM 175 O ARG A 9 -0.460 -1.806 -4.909 1.00 0.00 O ATOM 176 CB ARG A 9 0.691 0.492 -6.723 1.00 0.00 C ATOM 177 CG ARG A 9 1.935 -0.263 -7.163 1.00 0.00 C ATOM 178 CD ARG A 9 2.691 0.509 -8.226 1.00 0.00 C ATOM 179 NE ARG A 9 4.101 0.131 -8.281 1.00 0.00 N ATOM 180 CZ ARG A 9 5.055 0.897 -8.808 1.00 0.00 C ATOM 181 NH1 ARG A 9 4.753 2.078 -9.332 1.00 0.00 N ATOM 182 NH2 ARG A 9 6.313 0.479 -8.810 1.00 0.00 N ATOM 0 H ARG A 9 0.874 1.483 -3.471 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.616 0.704 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.169 0.107 -7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.799 1.542 -6.996 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.583 -0.436 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.653 -1.242 -7.551 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.231 0.332 -9.198 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.610 1.577 -8.024 1.00 0.00 H new ATOM 0 HE ARG A 9 4.371 -0.773 -7.893 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.786 2.404 -9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.488 2.660 -9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.550 -0.428 -8.408 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.044 1.065 -9.213 1.00 0.00 H new ATOM 196 N GLY A 10 1.663 -1.501 -4.303 1.00 0.00 N ATOM 197 CA GLY A 10 1.781 -2.895 -3.904 1.00 0.00 C ATOM 198 C GLY A 10 0.769 -3.311 -2.834 1.00 0.00 C ATOM 199 O GLY A 10 0.771 -4.460 -2.395 1.00 0.00 O ATOM 0 H GLY A 10 2.503 -0.935 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.651 -3.528 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.789 -3.073 -3.529 1.00 0.00 H new ATOM 203 N ILE A 11 -0.093 -2.379 -2.408 1.00 0.00 N ATOM 204 CA ILE A 11 -1.095 -2.664 -1.386 1.00 0.00 C ATOM 205 C ILE A 11 -2.019 -3.793 -1.823 1.00 0.00 C ATOM 206 O ILE A 11 -2.236 -4.011 -3.015 1.00 0.00 O ATOM 207 CB ILE A 11 -1.947 -1.397 -1.054 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.409 -0.702 0.199 1.00 0.00 C ATOM 209 CG2 ILE A 11 -3.425 -1.727 -0.869 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.190 0.537 0.582 1.00 0.00 C ATOM 0 H ILE A 11 -0.113 -1.421 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.556 -2.971 -0.489 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.863 -0.725 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.427 -1.405 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.367 -0.429 0.035 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.976 -0.815 -0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.817 -2.167 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.540 -2.436 -0.049 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.755 0.979 1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.151 1.258 -0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.228 0.267 0.778 1.00 0.00 H new ATOM 222 N TYR A 12 -2.598 -4.468 -0.843 1.00 0.00 N ATOM 223 CA TYR A 12 -3.546 -5.536 -1.104 1.00 0.00 C ATOM 224 C TYR A 12 -4.939 -4.931 -1.079 1.00 0.00 C ATOM 225 O TYR A 12 -5.830 -5.400 -0.371 1.00 0.00 O ATOM 226 CB TYR A 12 -3.423 -6.647 -0.059 1.00 0.00 C ATOM 227 CG TYR A 12 -3.867 -8.003 -0.561 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.173 -8.650 -1.576 1.00 0.00 C ATOM 229 CD2 TYR A 12 -4.982 -8.632 -0.025 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.577 -9.887 -2.040 1.00 0.00 C ATOM 231 CE2 TYR A 12 -5.393 -9.869 -0.483 1.00 0.00 C ATOM 232 CZ TYR A 12 -4.687 -10.492 -1.491 1.00 0.00 C ATOM 233 OH TYR A 12 -5.093 -11.724 -1.950 1.00 0.00 O ATOM 0 H TYR A 12 -2.425 -4.292 0.147 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.343 -5.987 -2.075 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.386 -6.712 0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -4.018 -6.380 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.304 -8.178 -2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -5.538 -8.146 0.763 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.026 -10.377 -2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.262 -10.345 -0.054 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.890 -12.010 -1.457 1.00 0.00 H new ATOM 243 N TYR A 13 -5.088 -3.847 -1.836 1.00 0.00 N ATOM 244 CA TYR A 13 -6.333 -3.098 -1.909 1.00 0.00 C ATOM 245 C TYR A 13 -7.521 -4.007 -2.259 1.00 0.00 C ATOM 246 O TYR A 13 -7.848 -4.923 -1.504 1.00 0.00 O ATOM 247 CB TYR A 13 -6.186 -1.938 -2.910 1.00 0.00 C ATOM 248 CG TYR A 13 -5.311 -2.243 -4.112 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.634 -3.257 -5.009 1.00 0.00 C ATOM 250 CD2 TYR A 13 -4.160 -1.501 -4.351 1.00 0.00 C ATOM 251 CE1 TYR A 13 -4.838 -3.521 -6.105 1.00 0.00 C ATOM 252 CE2 TYR A 13 -3.359 -1.762 -5.446 1.00 0.00 C ATOM 253 CZ TYR A 13 -3.702 -2.772 -6.320 1.00 0.00 C ATOM 254 OH TYR A 13 -2.906 -3.032 -7.412 1.00 0.00 O ATOM 0 H TYR A 13 -4.343 -3.464 -2.418 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.544 -2.679 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.177 -1.653 -3.263 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.773 -1.075 -2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.523 -3.848 -4.844 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.888 -0.708 -3.670 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.104 -4.311 -6.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.467 -1.177 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.146 -2.414 -7.417 1.00 0.00 H new ATOM 264 N ARG A 14 -8.166 -3.760 -3.400 1.00 0.00 N ATOM 265 CA ARG A 14 -9.303 -4.566 -3.833 1.00 0.00 C ATOM 266 C ARG A 14 -9.004 -6.061 -3.692 1.00 0.00 C ATOM 267 O ARG A 14 -9.915 -6.876 -3.549 1.00 0.00 O ATOM 268 CB ARG A 14 -9.661 -4.207 -5.287 1.00 0.00 C ATOM 269 CG ARG A 14 -9.656 -5.382 -6.262 1.00 0.00 C ATOM 270 CD ARG A 14 -9.654 -4.916 -7.714 1.00 0.00 C ATOM 271 NE ARG A 14 -10.145 -3.547 -7.864 1.00 0.00 N ATOM 272 CZ ARG A 14 -11.433 -3.214 -7.845 1.00 0.00 C ATOM 273 NH1 ARG A 14 -12.364 -4.147 -7.687 1.00 0.00 N ATOM 274 NH2 ARG A 14 -11.792 -1.945 -7.985 1.00 0.00 N ATOM 0 H ARG A 14 -7.918 -3.006 -4.041 1.00 0.00 H new ATOM 0 HA ARG A 14 -10.158 -4.346 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.650 -3.749 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.957 -3.455 -5.644 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.779 -6.002 -6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.531 -6.007 -6.082 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.641 -4.981 -8.111 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.273 -5.588 -8.309 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.459 -2.803 -7.991 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.093 -5.125 -7.579 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.350 -3.886 -7.673 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.081 -1.224 -8.107 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.779 -1.690 -7.970 1.00 0.00 H new ATOM 288 N ARG A 15 -7.717 -6.409 -3.731 1.00 0.00 N ATOM 289 CA ARG A 15 -7.285 -7.801 -3.607 1.00 0.00 C ATOM 290 C ARG A 15 -8.039 -8.514 -2.488 1.00 0.00 C ATOM 291 O ARG A 15 -8.379 -9.693 -2.606 1.00 0.00 O ATOM 292 CB ARG A 15 -5.778 -7.871 -3.334 1.00 0.00 C ATOM 293 CG ARG A 15 -4.945 -6.927 -4.191 1.00 0.00 C ATOM 294 CD ARG A 15 -3.912 -7.681 -5.013 1.00 0.00 C ATOM 295 NE ARG A 15 -3.276 -6.825 -6.011 1.00 0.00 N ATOM 296 CZ ARG A 15 -2.219 -6.054 -5.765 1.00 0.00 C ATOM 297 NH1 ARG A 15 -1.676 -6.022 -4.554 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.702 -5.309 -6.734 1.00 0.00 N ATOM 0 H ARG A 15 -6.953 -5.743 -3.848 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.506 -8.301 -4.550 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.599 -7.643 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.437 -8.893 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.600 -6.365 -4.856 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.443 -6.202 -3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.151 -8.092 -4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.390 -8.525 -5.511 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.665 -6.817 -6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.069 -6.591 -3.804 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.866 -5.429 -4.374 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.115 -5.327 -7.667 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.892 -4.718 -6.546 1.00 0.00 H new ATOM 312 N TYR A 16 -8.295 -7.794 -1.401 1.00 0.00 N ATOM 313 CA TYR A 16 -9.008 -8.353 -0.259 1.00 0.00 C ATOM 314 C TYR A 16 -10.488 -8.542 -0.579 1.00 0.00 C ATOM 315 O TYR A 16 -11.144 -7.634 -1.089 1.00 0.00 O ATOM 316 CB TYR A 16 -8.848 -7.445 0.962 1.00 0.00 C ATOM 317 CG TYR A 16 -7.870 -7.974 1.988 1.00 0.00 C ATOM 318 CD1 TYR A 16 -7.880 -9.313 2.359 1.00 0.00 C ATOM 319 CD2 TYR A 16 -6.935 -7.137 2.585 1.00 0.00 C ATOM 320 CE1 TYR A 16 -6.990 -9.801 3.296 1.00 0.00 C ATOM 321 CE2 TYR A 16 -6.042 -7.617 3.522 1.00 0.00 C ATOM 322 CZ TYR A 16 -6.073 -8.951 3.874 1.00 0.00 C ATOM 323 OH TYR A 16 -5.184 -9.433 4.808 1.00 0.00 O ATOM 0 H TYR A 16 -8.018 -6.819 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.578 -9.329 -0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.517 -6.461 0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.821 -7.312 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.596 -9.984 1.907 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.906 -6.093 2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.013 -10.844 3.574 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.323 -6.952 3.977 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.606 -8.704 5.116 1.00 0.00 H new ATOM 333 N ARG A 17 -11.008 -9.727 -0.274 1.00 0.00 N ATOM 334 CA ARG A 17 -12.409 -10.037 -0.527 1.00 0.00 C ATOM 335 C ARG A 17 -12.815 -11.334 0.166 1.00 0.00 C ATOM 336 O ARG A 17 -11.913 -12.070 0.617 1.00 0.00 O ATOM 337 CB ARG A 17 -12.678 -10.143 -2.033 1.00 0.00 C ATOM 338 CG ARG A 17 -11.479 -10.619 -2.842 1.00 0.00 C ATOM 339 CD ARG A 17 -11.172 -12.084 -2.579 1.00 0.00 C ATOM 340 NE ARG A 17 -9.823 -12.443 -3.009 1.00 0.00 N ATOM 341 CZ ARG A 17 -9.174 -13.527 -2.587 1.00 0.00 C ATOM 342 NH1 ARG A 17 -9.747 -14.360 -1.727 1.00 0.00 N ATOM 343 NH2 ARG A 17 -7.950 -13.779 -3.028 1.00 0.00 N ATOM 344 OXT ARG A 17 -14.033 -11.601 0.253 1.00 0.00 O ATOM 0 H ARG A 17 -10.478 -10.489 0.149 1.00 0.00 H new ATOM 0 HA ARG A 17 -13.008 -9.223 -0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.509 -10.829 -2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -12.991 -9.168 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.675 -10.473 -3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.608 -10.014 -2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.281 -12.293 -1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.898 -12.707 -3.102 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.350 -11.828 -3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.690 -14.172 -1.386 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.245 -15.188 -1.408 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.505 -13.143 -3.690 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.452 -14.609 -2.705 1.00 0.00 H new TER 358 ARG A 17