USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 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+ -148:sc= -2.76! (180deg=-5.49!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.124 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 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.126 1.116 -6.091 1.00 0.00 N ATOM 2 CA LYS A 1 -3.397 2.342 -5.288 1.00 0.00 C ATOM 3 C LYS A 1 -4.521 2.087 -4.293 1.00 0.00 C ATOM 4 O LYS A 1 -5.636 1.766 -4.706 1.00 0.00 O ATOM 5 CB LYS A 1 -3.809 3.462 -6.255 1.00 0.00 C ATOM 6 CG LYS A 1 -2.933 3.570 -7.496 1.00 0.00 C ATOM 7 CD LYS A 1 -1.838 4.613 -7.331 1.00 0.00 C ATOM 8 CE LYS A 1 -2.417 5.994 -7.056 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.438 7.076 -7.353 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.116 1.079 -6.338 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.378 0.274 -5.535 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.694 1.139 -6.962 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.504 2.625 -4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.841 3.297 -6.566 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.785 4.413 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.482 2.601 -7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.552 3.827 -8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.180 4.324 -6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.228 4.647 -8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.313 6.139 -7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.723 6.058 -6.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.871 8.000 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.594 6.953 -6.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.165 7.032 -8.356 1.00 0.00 H new ATOM 25 N TRP A 2 -4.268 2.219 -2.978 1.00 0.00 N ATOM 26 CA TRP A 2 -5.339 1.973 -2.040 1.00 0.00 C ATOM 27 C TRP A 2 -6.302 3.171 -1.982 1.00 0.00 C ATOM 28 O TRP A 2 -7.115 3.326 -2.893 1.00 0.00 O ATOM 29 CB TRP A 2 -4.831 1.402 -0.684 1.00 0.00 C ATOM 30 CG TRP A 2 -4.175 2.283 0.366 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.712 1.808 1.567 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.896 3.704 0.384 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.212 2.831 2.332 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.314 3.993 1.639 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.091 4.765 -0.505 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.939 5.273 2.018 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.722 6.027 -0.122 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.153 6.276 1.131 1.00 0.00 C ATOM 0 H TRP A 2 -3.371 2.482 -2.570 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.960 1.155 -2.405 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.685 0.925 -0.204 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.118 0.613 -0.923 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.738 0.771 1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.826 2.734 3.271 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.526 4.592 -1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.493 5.464 2.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.874 6.850 -0.804 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.879 7.286 1.397 1.00 0.00 H new ATOM 49 N TYR A 3 -6.236 4.017 -0.971 1.00 0.00 N ATOM 50 CA TYR A 3 -7.133 5.168 -0.905 1.00 0.00 C ATOM 51 C TYR A 3 -6.515 6.509 -1.400 1.00 0.00 C ATOM 52 O TYR A 3 -6.153 6.631 -2.570 1.00 0.00 O ATOM 53 CB TYR A 3 -7.758 5.305 0.495 1.00 0.00 C ATOM 54 CG TYR A 3 -6.889 4.819 1.635 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.600 3.470 1.777 1.00 0.00 C ATOM 56 CD2 TYR A 3 -6.381 5.701 2.585 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.825 3.013 2.820 1.00 0.00 C ATOM 58 CE2 TYR A 3 -5.612 5.244 3.639 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.334 3.904 3.749 1.00 0.00 C ATOM 60 OH TYR A 3 -4.569 3.447 4.801 1.00 0.00 O ATOM 0 H TYR A 3 -5.583 3.936 -0.192 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.926 4.955 -1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.002 6.353 0.666 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.697 4.752 0.513 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.989 2.765 1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.591 6.757 2.497 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.603 1.960 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.231 5.939 4.373 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.301 4.203 5.364 1.00 0.00 H new ATOM 70 N PHE A 4 -6.502 7.536 -0.534 1.00 0.00 N ATOM 71 CA PHE A 4 -6.061 8.901 -0.895 1.00 0.00 C ATOM 72 C PHE A 4 -4.593 9.098 -1.343 1.00 0.00 C ATOM 73 O PHE A 4 -4.346 9.415 -2.506 1.00 0.00 O ATOM 74 CB PHE A 4 -6.394 9.874 0.255 1.00 0.00 C ATOM 75 CG PHE A 4 -5.765 9.561 1.597 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.208 8.320 1.874 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.734 10.531 2.587 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.630 8.055 3.105 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.160 10.273 3.818 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.608 9.033 4.077 1.00 0.00 C ATOM 0 H PHE A 4 -6.797 7.447 0.438 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.625 9.115 -1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.085 10.876 -0.043 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.476 9.898 0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.225 7.549 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.165 11.502 2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.198 7.085 3.303 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.143 11.041 4.577 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.160 8.830 5.039 1.00 0.00 H new ATOM 90 N ARG A 5 -3.634 8.977 -0.426 1.00 0.00 N ATOM 91 CA ARG A 5 -2.217 9.215 -0.741 1.00 0.00 C ATOM 92 C ARG A 5 -1.707 8.140 -1.661 1.00 0.00 C ATOM 93 O ARG A 5 -1.474 8.371 -2.847 1.00 0.00 O ATOM 94 CB ARG A 5 -1.385 9.266 0.548 1.00 0.00 C ATOM 95 CG ARG A 5 -2.171 9.704 1.780 1.00 0.00 C ATOM 96 CD ARG A 5 -2.475 11.197 1.751 1.00 0.00 C ATOM 97 NE ARG A 5 -3.069 11.625 0.481 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.007 12.872 0.017 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.388 13.820 0.712 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.569 13.174 -1.147 1.00 0.00 N ATOM 0 H ARG A 5 -3.808 8.715 0.544 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.123 10.177 -1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.961 8.279 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.549 9.950 0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.104 9.143 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.602 9.465 2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.155 11.442 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.555 11.755 1.924 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.558 10.927 -0.080 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.956 13.595 1.608 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.345 14.772 0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.048 12.452 -1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.522 14.129 -1.503 1.00 0.00 H new ATOM 114 N VAL A 6 -1.588 6.954 -1.099 1.00 0.00 N ATOM 115 CA VAL A 6 -1.178 5.769 -1.814 1.00 0.00 C ATOM 116 C VAL A 6 0.250 5.884 -2.360 1.00 0.00 C ATOM 117 O VAL A 6 1.120 5.113 -1.959 1.00 0.00 O ATOM 118 CB VAL A 6 -2.222 5.375 -2.914 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.132 6.528 -3.348 1.00 0.00 C ATOM 120 CG2 VAL A 6 -1.535 4.762 -4.119 1.00 0.00 C ATOM 0 H VAL A 6 -1.778 6.787 -0.111 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.154 4.948 -1.097 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.871 4.633 -2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.826 6.176 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.693 6.893 -2.487 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.525 7.337 -3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.282 4.497 -4.868 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.834 5.481 -4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.995 3.866 -3.813 1.00 0.00 H new ATOM 130 N TYR A 7 0.501 6.860 -3.235 1.00 0.00 N ATOM 131 CA TYR A 7 1.847 7.094 -3.807 1.00 0.00 C ATOM 132 C TYR A 7 2.579 5.778 -4.076 1.00 0.00 C ATOM 133 O TYR A 7 3.809 5.720 -4.058 1.00 0.00 O ATOM 134 CB TYR A 7 2.678 7.947 -2.839 1.00 0.00 C ATOM 135 CG TYR A 7 2.636 7.417 -1.424 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.461 7.461 -0.697 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.750 6.830 -0.839 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.383 6.940 0.569 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.687 6.312 0.441 1.00 0.00 C ATOM 140 CZ TYR A 7 2.497 6.367 1.142 1.00 0.00 C ATOM 141 OH TYR A 7 2.425 5.841 2.411 1.00 0.00 O ATOM 0 H TYR A 7 -0.210 7.510 -3.571 1.00 0.00 H new ATOM 0 HA TYR A 7 1.722 7.616 -4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.712 7.978 -3.182 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.307 8.972 -2.852 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.585 7.916 -1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.677 6.777 -1.391 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.452 6.979 1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.562 5.867 0.891 1.00 0.00 H new ATOM 0 HH TYR A 7 3.298 5.475 2.664 1.00 0.00 H new ATOM 151 N TYR A 8 1.807 4.722 -4.268 1.00 0.00 N ATOM 152 CA TYR A 8 2.336 3.392 -4.479 1.00 0.00 C ATOM 153 C TYR A 8 1.235 2.487 -5.065 1.00 0.00 C ATOM 154 O TYR A 8 0.134 2.961 -5.341 1.00 0.00 O ATOM 155 CB TYR A 8 2.818 2.902 -3.124 1.00 0.00 C ATOM 156 CG TYR A 8 2.833 1.415 -2.974 1.00 0.00 C ATOM 157 CD1 TYR A 8 1.698 0.749 -2.570 1.00 0.00 C ATOM 158 CD2 TYR A 8 3.968 0.680 -3.266 1.00 0.00 C ATOM 159 CE1 TYR A 8 1.683 -0.612 -2.452 1.00 0.00 C ATOM 160 CE2 TYR A 8 3.969 -0.696 -3.149 1.00 0.00 C ATOM 161 CZ TYR A 8 2.820 -1.340 -2.741 1.00 0.00 C ATOM 162 OH TYR A 8 2.806 -2.711 -2.624 1.00 0.00 O ATOM 0 H TYR A 8 0.788 4.767 -4.281 1.00 0.00 H new ATOM 0 HA TYR A 8 3.162 3.382 -5.191 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.825 3.282 -2.951 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.179 3.327 -2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.805 1.312 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.864 1.188 -3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.783 -1.118 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.861 -1.262 -3.375 1.00 0.00 H new ATOM 0 HH TYR A 8 3.686 -3.069 -2.866 1.00 0.00 H new ATOM 172 N ARG A 9 1.523 1.200 -5.280 1.00 0.00 N ATOM 173 CA ARG A 9 0.526 0.295 -5.854 1.00 0.00 C ATOM 174 C ARG A 9 -0.140 -0.626 -4.827 1.00 0.00 C ATOM 175 O ARG A 9 0.346 -1.721 -4.540 1.00 0.00 O ATOM 176 CB ARG A 9 1.151 -0.536 -6.976 1.00 0.00 C ATOM 177 CG ARG A 9 2.213 -1.513 -6.498 1.00 0.00 C ATOM 178 CD ARG A 9 3.196 -1.851 -7.605 1.00 0.00 C ATOM 179 NE ARG A 9 2.647 -2.835 -8.534 1.00 0.00 N ATOM 180 CZ ARG A 9 2.762 -4.153 -8.378 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.387 -4.655 -7.320 1.00 0.00 N ATOM 182 NH2 ARG A 9 2.240 -4.974 -9.282 1.00 0.00 N ATOM 0 H ARG A 9 2.423 0.768 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.265 0.931 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.364 -1.091 -7.486 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.594 0.137 -7.710 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.750 -1.084 -5.652 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.735 -2.426 -6.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.457 -0.943 -8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.117 -2.237 -7.168 1.00 0.00 H new ATOM 0 HE ARG A 9 2.145 -2.492 -9.353 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.784 -4.030 -6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.470 -5.665 -7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.752 -4.595 -10.094 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.327 -5.983 -9.165 1.00 0.00 H new ATOM 196 N GLY A 10 -1.290 -0.180 -4.320 1.00 0.00 N ATOM 197 CA GLY A 10 -2.069 -0.964 -3.371 1.00 0.00 C ATOM 198 C GLY A 10 -1.273 -1.460 -2.186 1.00 0.00 C ATOM 199 O GLY A 10 -0.790 -2.593 -2.184 1.00 0.00 O ATOM 0 H GLY A 10 -1.701 0.724 -4.554 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.900 -0.358 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.501 -1.820 -3.890 1.00 0.00 H new ATOM 203 N ILE A 11 -1.141 -0.614 -1.172 1.00 0.00 N ATOM 204 CA ILE A 11 -0.402 -0.973 0.031 1.00 0.00 C ATOM 205 C ILE A 11 -1.024 -2.190 0.699 1.00 0.00 C ATOM 206 O ILE A 11 -0.322 -3.052 1.226 1.00 0.00 O ATOM 207 CB ILE A 11 -0.375 0.181 1.050 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.013 1.501 0.373 1.00 0.00 C ATOM 209 CG2 ILE A 11 0.611 -0.125 2.168 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.218 2.329 -0.002 1.00 0.00 C ATOM 0 H ILE A 11 -1.537 0.326 -1.159 1.00 0.00 H new ATOM 0 HA ILE A 11 0.618 -1.195 -0.281 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.373 0.280 1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.624 2.081 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.570 1.293 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.620 0.699 2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.312 -1.042 2.676 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.609 -0.252 1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.891 3.253 -0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.845 1.766 -0.694 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.790 2.566 0.895 1.00 0.00 H new ATOM 222 N TYR A 12 -2.351 -2.247 0.679 1.00 0.00 N ATOM 223 CA TYR A 12 -3.077 -3.352 1.290 1.00 0.00 C ATOM 224 C TYR A 12 -2.711 -3.479 2.765 1.00 0.00 C ATOM 225 O TYR A 12 -2.822 -4.557 3.349 1.00 0.00 O ATOM 226 CB TYR A 12 -2.764 -4.659 0.559 1.00 0.00 C ATOM 227 CG TYR A 12 -3.741 -5.773 0.858 1.00 0.00 C ATOM 228 CD1 TYR A 12 -5.110 -5.535 0.891 1.00 0.00 C ATOM 229 CD2 TYR A 12 -3.293 -7.065 1.106 1.00 0.00 C ATOM 230 CE1 TYR A 12 -6.003 -6.552 1.164 1.00 0.00 C ATOM 231 CE2 TYR A 12 -4.182 -8.087 1.379 1.00 0.00 C ATOM 232 CZ TYR A 12 -5.535 -7.826 1.407 1.00 0.00 C ATOM 233 OH TYR A 12 -6.423 -8.841 1.679 1.00 0.00 O ATOM 0 H TYR A 12 -2.945 -1.540 0.246 1.00 0.00 H new ATOM 0 HA TYR A 12 -4.145 -3.149 1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.758 -4.472 -0.515 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.760 -4.986 0.831 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -5.481 -4.539 0.700 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.234 -7.273 1.085 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.064 -6.350 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.818 -9.086 1.570 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.931 -9.676 1.826 1.00 0.00 H new ATOM 243 N TYR A 13 -2.270 -2.374 3.361 1.00 0.00 N ATOM 244 CA TYR A 13 -1.886 -2.373 4.765 1.00 0.00 C ATOM 245 C TYR A 13 -2.994 -1.801 5.652 1.00 0.00 C ATOM 246 O TYR A 13 -2.807 -1.631 6.856 1.00 0.00 O ATOM 247 CB TYR A 13 -0.573 -1.597 4.961 1.00 0.00 C ATOM 248 CG TYR A 13 -0.732 -0.219 5.577 1.00 0.00 C ATOM 249 CD1 TYR A 13 -1.615 0.711 5.041 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.005 0.147 6.696 1.00 0.00 C ATOM 251 CE1 TYR A 13 -1.759 1.966 5.605 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.134 1.399 7.266 1.00 0.00 C ATOM 253 CZ TYR A 13 -1.017 2.304 6.716 1.00 0.00 C ATOM 254 OH TYR A 13 -1.157 3.551 7.279 1.00 0.00 O ATOM 0 H TYR A 13 -2.171 -1.473 2.894 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.728 -3.408 5.069 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.090 -2.187 5.593 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.082 -1.492 3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.198 0.450 4.170 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.699 -0.559 7.128 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.450 2.677 5.177 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.446 1.667 8.137 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.564 3.628 8.055 1.00 0.00 H new ATOM 264 N ARG A 14 -4.142 -1.499 5.054 1.00 0.00 N ATOM 265 CA ARG A 14 -5.263 -0.941 5.799 1.00 0.00 C ATOM 266 C ARG A 14 -6.573 -1.617 5.408 1.00 0.00 C ATOM 267 O ARG A 14 -7.215 -2.268 6.231 1.00 0.00 O ATOM 268 CB ARG A 14 -5.351 0.567 5.557 1.00 0.00 C ATOM 269 CG ARG A 14 -6.513 1.245 6.263 1.00 0.00 C ATOM 270 CD ARG A 14 -6.442 1.064 7.772 1.00 0.00 C ATOM 271 NE ARG A 14 -5.882 2.237 8.439 1.00 0.00 N ATOM 272 CZ ARG A 14 -4.581 2.423 8.655 1.00 0.00 C ATOM 273 NH1 ARG A 14 -3.696 1.515 8.258 1.00 0.00 N ATOM 274 NH2 ARG A 14 -4.160 3.520 9.268 1.00 0.00 N ATOM 0 H ARG A 14 -4.319 -1.631 4.058 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.094 -1.124 6.860 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.421 1.031 5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.437 0.747 4.485 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.512 2.309 6.024 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.452 0.835 5.892 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.441 0.869 8.161 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.833 0.190 8.004 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.528 2.959 8.759 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.011 0.669 7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.701 1.664 8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.833 4.223 9.575 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.163 3.661 9.433 1.00 0.00 H new ATOM 288 N ARG A 15 -6.967 -1.460 4.146 1.00 0.00 N ATOM 289 CA ARG A 15 -8.206 -2.061 3.654 1.00 0.00 C ATOM 290 C ARG A 15 -8.287 -3.536 4.039 1.00 0.00 C ATOM 291 O ARG A 15 -9.275 -3.982 4.624 1.00 0.00 O ATOM 292 CB ARG A 15 -8.329 -1.919 2.129 1.00 0.00 C ATOM 293 CG ARG A 15 -7.001 -1.871 1.388 1.00 0.00 C ATOM 294 CD ARG A 15 -7.208 -1.907 -0.119 1.00 0.00 C ATOM 295 NE ARG A 15 -6.168 -2.676 -0.798 1.00 0.00 N ATOM 296 CZ ARG A 15 -6.296 -3.175 -2.027 1.00 0.00 C ATOM 297 NH1 ARG A 15 -7.416 -2.985 -2.713 1.00 0.00 N ATOM 298 NH2 ARG A 15 -5.303 -3.864 -2.567 1.00 0.00 N ATOM 0 H ARG A 15 -6.450 -0.925 3.448 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.032 -1.525 4.121 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.914 -2.755 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.888 -1.010 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.462 -0.964 1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.381 -2.714 1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.183 -2.342 -0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.218 -0.889 -0.508 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.292 -2.841 -0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.183 -2.455 -2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.509 -3.369 -3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.441 -4.013 -2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.400 -4.246 -3.508 1.00 0.00 H new ATOM 312 N TYR A 16 -7.239 -4.283 3.712 1.00 0.00 N ATOM 313 CA TYR A 16 -7.184 -5.705 4.028 1.00 0.00 C ATOM 314 C TYR A 16 -8.372 -6.450 3.425 1.00 0.00 C ATOM 315 O TYR A 16 -9.341 -5.837 2.977 1.00 0.00 O ATOM 316 CB TYR A 16 -7.150 -5.909 5.544 1.00 0.00 C ATOM 317 CG TYR A 16 -5.810 -6.386 6.061 1.00 0.00 C ATOM 318 CD1 TYR A 16 -4.636 -5.727 5.715 1.00 0.00 C ATOM 319 CD2 TYR A 16 -5.720 -7.492 6.896 1.00 0.00 C ATOM 320 CE1 TYR A 16 -3.411 -6.158 6.186 1.00 0.00 C ATOM 321 CE2 TYR A 16 -4.497 -7.929 7.371 1.00 0.00 C ATOM 322 CZ TYR A 16 -3.347 -7.259 7.014 1.00 0.00 C ATOM 323 OH TYR A 16 -2.128 -7.691 7.485 1.00 0.00 O ATOM 0 H TYR A 16 -6.415 -3.927 3.228 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.272 -6.112 3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.406 -4.970 6.034 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.916 -6.633 5.822 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.682 -4.864 5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.619 -8.019 7.179 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.508 -5.635 5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.443 -8.791 8.019 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.258 -8.477 8.056 1.00 0.00 H new