USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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 Set 1.1: A 1 LYS NZ :NH3+ -146:sc= 0.0556 (180deg=0) USER MOD Set 1.2: A 3 TYR OH : rot 79:sc= 0.31 USER MOD Single : A 1 LYS N :NH3+ 176:sc= -0.75 (180deg=-0.848) 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 166:sc= -0.951 USER MOD Single : A 16 TYR OH : rot -107:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.652 -4.378 8.602 1.00 0.00 N ATOM 2 CA LYS A 1 -1.451 -3.676 7.560 1.00 0.00 C ATOM 3 C LYS A 1 -0.671 -3.562 6.254 1.00 0.00 C ATOM 4 O LYS A 1 0.244 -2.749 6.133 1.00 0.00 O ATOM 5 CB LYS A 1 -1.847 -2.276 8.065 1.00 0.00 C ATOM 6 CG LYS A 1 -1.076 -1.795 9.290 1.00 0.00 C ATOM 7 CD LYS A 1 0.329 -1.340 8.926 1.00 0.00 C ATOM 8 CE LYS A 1 0.337 0.100 8.435 1.00 0.00 C ATOM 9 NZ LYS A 1 1.545 0.400 7.617 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.178 -4.382 9.499 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.473 -5.357 8.301 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.254 -3.886 8.735 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.351 -4.259 7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.701 -1.559 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.911 -2.278 8.301 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.615 -0.972 9.760 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.020 -2.599 10.024 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.980 -1.433 9.795 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.735 -1.992 8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.559 0.287 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.300 0.775 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.836 1.386 7.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.319 -0.238 7.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.325 0.262 6.610 1.00 0.00 H new ATOM 25 N TRP A 2 -1.045 -4.380 5.273 1.00 0.00 N ATOM 26 CA TRP A 2 -0.393 -4.374 3.980 1.00 0.00 C ATOM 27 C TRP A 2 -1.299 -3.722 2.929 1.00 0.00 C ATOM 28 O TRP A 2 -0.841 -3.350 1.854 1.00 0.00 O ATOM 29 CB TRP A 2 -0.046 -5.809 3.576 1.00 0.00 C ATOM 30 CG TRP A 2 -1.106 -6.457 2.742 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.055 -7.347 3.152 1.00 0.00 C ATOM 32 CD2 TRP A 2 -1.327 -6.241 1.353 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.854 -7.697 2.091 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.422 -7.035 0.971 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.696 -5.451 0.396 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.901 -7.060 -0.335 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.170 -5.473 -0.902 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.264 -6.275 -1.259 1.00 0.00 C ATOM 0 H TRP A 2 -1.803 -5.058 5.357 1.00 0.00 H new ATOM 0 HA TRP A 2 0.526 -3.791 4.044 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.893 -5.807 3.022 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.115 -6.404 4.475 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.162 -7.720 4.160 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.641 -8.345 2.130 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.148 -4.833 0.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.744 -7.676 -0.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.691 -4.863 -1.653 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.611 -6.273 -2.282 1.00 0.00 H new ATOM 49 N TYR A 3 -2.585 -3.580 3.271 1.00 0.00 N ATOM 50 CA TYR A 3 -3.583 -2.962 2.385 1.00 0.00 C ATOM 51 C TYR A 3 -3.318 -3.288 0.902 1.00 0.00 C ATOM 52 O TYR A 3 -3.329 -4.457 0.517 1.00 0.00 O ATOM 53 CB TYR A 3 -3.608 -1.450 2.644 1.00 0.00 C ATOM 54 CG TYR A 3 -2.264 -0.945 3.091 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.206 -0.885 2.200 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.036 -0.591 4.410 1.00 0.00 C ATOM 57 CE1 TYR A 3 0.042 -0.481 2.605 1.00 0.00 C ATOM 58 CE2 TYR A 3 -0.789 -0.186 4.828 1.00 0.00 C ATOM 59 CZ TYR A 3 0.252 -0.131 3.923 1.00 0.00 C ATOM 60 OH TYR A 3 1.501 0.274 4.337 1.00 0.00 O ATOM 0 H TYR A 3 -2.964 -3.889 4.166 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.565 -3.378 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.910 -0.929 1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.355 -1.222 3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.365 -1.161 1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.848 -0.633 5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.855 -0.437 1.896 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.625 0.088 5.860 1.00 0.00 H new ATOM 0 HH TYR A 3 1.646 1.207 4.075 1.00 0.00 H new ATOM 70 N PHE A 4 -3.095 -2.265 0.068 1.00 0.00 N ATOM 71 CA PHE A 4 -2.854 -2.483 -1.354 1.00 0.00 C ATOM 72 C PHE A 4 -2.418 -1.184 -2.045 1.00 0.00 C ATOM 73 O PHE A 4 -1.325 -1.107 -2.603 1.00 0.00 O ATOM 74 CB PHE A 4 -4.120 -3.044 -2.017 1.00 0.00 C ATOM 75 CG PHE A 4 -5.308 -2.128 -1.912 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.758 -1.685 -0.674 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.962 -1.690 -3.051 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.833 -0.826 -0.578 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.039 -0.831 -2.962 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.476 -0.396 -1.724 1.00 0.00 C ATOM 0 H PHE A 4 -3.077 -1.287 0.355 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.045 -3.206 -1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.914 -3.239 -3.069 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.367 -4.001 -1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.260 -2.018 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.625 -2.025 -4.021 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.172 -0.490 0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.540 -0.499 -3.859 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.317 0.278 -1.653 1.00 0.00 H new ATOM 90 N ARG A 5 -3.279 -0.166 -1.988 1.00 0.00 N ATOM 91 CA ARG A 5 -3.002 1.137 -2.591 1.00 0.00 C ATOM 92 C ARG A 5 -3.757 2.232 -1.835 1.00 0.00 C ATOM 93 O ARG A 5 -4.040 3.300 -2.378 1.00 0.00 O ATOM 94 CB ARG A 5 -3.415 1.153 -4.065 1.00 0.00 C ATOM 95 CG ARG A 5 -2.886 -0.023 -4.871 1.00 0.00 C ATOM 96 CD ARG A 5 -1.375 0.042 -5.031 1.00 0.00 C ATOM 97 NE ARG A 5 -0.977 0.788 -6.222 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.946 0.269 -7.448 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.301 -0.995 -7.652 1.00 0.00 N ATOM 100 NH2 ARG A 5 -0.558 1.015 -8.473 1.00 0.00 N ATOM 0 H ARG A 5 -4.185 -0.222 -1.524 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.930 1.323 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.503 1.161 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.063 2.079 -4.520 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.160 -0.956 -4.378 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.356 -0.032 -5.854 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.938 0.510 -4.149 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.974 -0.970 -5.087 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.707 1.765 -6.108 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.600 -1.574 -6.867 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.275 -1.386 -8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.283 1.986 -8.322 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.534 0.618 -9.412 1.00 0.00 H new ATOM 114 N VAL A 6 -4.081 1.943 -0.578 1.00 0.00 N ATOM 115 CA VAL A 6 -4.810 2.868 0.286 1.00 0.00 C ATOM 116 C VAL A 6 -4.133 4.226 0.362 1.00 0.00 C ATOM 117 O VAL A 6 -4.774 5.230 0.635 1.00 0.00 O ATOM 118 CB VAL A 6 -4.895 2.302 1.708 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.635 3.257 2.637 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.554 0.930 1.706 1.00 0.00 C ATOM 0 H VAL A 6 -3.845 1.059 -0.128 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.804 2.989 -0.145 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.878 2.191 2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.680 2.829 3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.108 4.211 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.647 3.415 2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.603 0.549 2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.562 1.011 1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.969 0.246 1.091 1.00 0.00 H new ATOM 130 N TYR A 7 -2.835 4.224 0.129 1.00 0.00 N ATOM 131 CA TYR A 7 -1.985 5.418 0.161 1.00 0.00 C ATOM 132 C TYR A 7 -2.723 6.745 0.000 1.00 0.00 C ATOM 133 O TYR A 7 -2.343 7.750 0.586 1.00 0.00 O ATOM 134 CB TYR A 7 -0.955 5.254 -0.951 1.00 0.00 C ATOM 135 CG TYR A 7 -1.102 6.181 -2.168 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.306 6.299 -2.877 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.020 6.935 -2.614 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.413 7.134 -3.972 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.125 7.767 -3.712 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.322 7.863 -4.386 1.00 0.00 C ATOM 141 OH TYR A 7 -1.426 8.692 -5.480 1.00 0.00 O ATOM 0 H TYR A 7 -2.320 3.373 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.536 5.479 1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.036 5.408 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.994 4.223 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.165 5.726 -2.561 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.922 6.868 -2.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.351 7.214 -4.502 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.729 8.340 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.566 9.135 -5.638 1.00 0.00 H new ATOM 151 N TYR A 8 -3.733 6.718 -0.837 1.00 0.00 N ATOM 152 CA TYR A 8 -4.543 7.879 -1.193 1.00 0.00 C ATOM 153 C TYR A 8 -3.696 9.106 -1.536 1.00 0.00 C ATOM 154 O TYR A 8 -3.703 9.582 -2.671 1.00 0.00 O ATOM 155 CB TYR A 8 -5.599 8.201 -0.137 1.00 0.00 C ATOM 156 CG TYR A 8 -5.267 7.854 1.310 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.323 8.571 2.043 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.931 6.815 1.952 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.048 8.255 3.360 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.663 6.496 3.270 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.720 7.217 3.969 1.00 0.00 C ATOM 162 OH TYR A 8 -4.453 6.903 5.281 1.00 0.00 O ATOM 0 H TYR A 8 -4.030 5.864 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.077 7.601 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.813 9.269 -0.188 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.517 7.679 -0.407 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.797 9.389 1.573 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.671 6.245 1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.309 8.819 3.910 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.191 5.685 3.750 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.013 6.148 5.557 1.00 0.00 H new ATOM 172 N ARG A 9 -2.964 9.590 -0.560 1.00 0.00 N ATOM 173 CA ARG A 9 -2.087 10.738 -0.722 1.00 0.00 C ATOM 174 C ARG A 9 -0.852 10.546 0.148 1.00 0.00 C ATOM 175 O ARG A 9 -0.259 11.505 0.641 1.00 0.00 O ATOM 176 CB ARG A 9 -2.822 12.023 -0.336 1.00 0.00 C ATOM 177 CG ARG A 9 -3.113 12.144 1.153 1.00 0.00 C ATOM 178 CD ARG A 9 -2.226 13.188 1.815 1.00 0.00 C ATOM 179 NE ARG A 9 -1.752 12.751 3.126 1.00 0.00 N ATOM 180 CZ ARG A 9 -2.534 12.632 4.196 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.826 12.922 4.118 1.00 0.00 N ATOM 182 NH2 ARG A 9 -2.021 12.224 5.349 1.00 0.00 N ATOM 0 H ARG A 9 -2.957 9.197 0.381 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.783 10.823 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.225 12.879 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.762 12.071 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.160 12.410 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.960 11.178 1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.371 13.398 1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.781 14.120 1.922 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.763 12.524 3.227 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.225 13.238 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.420 12.829 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.028 12.002 5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.620 12.133 6.170 1.00 0.00 H new ATOM 196 N GLY A 10 -0.493 9.281 0.343 1.00 0.00 N ATOM 197 CA GLY A 10 0.642 8.933 1.165 1.00 0.00 C ATOM 198 C GLY A 10 1.827 8.460 0.362 1.00 0.00 C ATOM 199 O GLY A 10 2.729 9.237 0.058 1.00 0.00 O ATOM 0 H GLY A 10 -0.980 8.482 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.934 9.800 1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.350 8.151 1.866 1.00 0.00 H new ATOM 203 N ILE A 11 1.803 7.175 0.012 1.00 0.00 N ATOM 204 CA ILE A 11 2.860 6.544 -0.772 1.00 0.00 C ATOM 205 C ILE A 11 2.788 5.011 -0.655 1.00 0.00 C ATOM 206 O ILE A 11 3.619 4.358 -0.041 1.00 0.00 O ATOM 207 CB ILE A 11 4.269 7.100 -0.428 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.261 6.774 -1.541 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.786 6.610 0.909 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.347 5.302 -1.840 1.00 0.00 C ATOM 0 H ILE A 11 1.046 6.541 0.266 1.00 0.00 H new ATOM 0 HA ILE A 11 2.690 6.802 -1.817 1.00 0.00 H new ATOM 0 HB ILE A 11 4.167 8.182 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.970 7.307 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.248 7.140 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.774 7.032 1.094 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.104 6.923 1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.853 5.522 0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.068 5.135 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.666 4.767 -0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.369 4.936 -2.152 1.00 0.00 H new ATOM 222 N TYR A 12 1.753 4.488 -1.300 1.00 0.00 N ATOM 223 CA TYR A 12 1.421 3.055 -1.392 1.00 0.00 C ATOM 224 C TYR A 12 1.969 2.159 -0.300 1.00 0.00 C ATOM 225 O TYR A 12 1.195 1.509 0.404 1.00 0.00 O ATOM 226 CB TYR A 12 1.811 2.524 -2.770 1.00 0.00 C ATOM 227 CG TYR A 12 0.962 3.105 -3.878 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.410 3.244 -3.715 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.527 3.523 -5.075 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.198 3.781 -4.711 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.745 4.062 -6.081 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.617 4.190 -5.894 1.00 0.00 C ATOM 233 OH TYR A 12 -1.397 4.728 -6.891 1.00 0.00 O ATOM 0 H TYR A 12 1.084 5.073 -1.801 1.00 0.00 H new ATOM 0 HA TYR A 12 0.343 3.012 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.859 2.755 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.717 1.438 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.869 2.925 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.592 3.426 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.264 3.881 -4.566 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.198 4.381 -7.008 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.832 4.965 -7.656 1.00 0.00 H new ATOM 243 N TYR A 13 3.273 2.078 -0.173 1.00 0.00 N ATOM 244 CA TYR A 13 3.882 1.212 0.826 1.00 0.00 C ATOM 245 C TYR A 13 3.902 -0.227 0.326 1.00 0.00 C ATOM 246 O TYR A 13 3.498 -0.500 -0.805 1.00 0.00 O ATOM 247 CB TYR A 13 3.133 1.275 2.165 1.00 0.00 C ATOM 248 CG TYR A 13 2.596 2.643 2.451 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.446 3.722 2.417 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.249 2.866 2.707 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.988 4.991 2.630 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.776 4.142 2.929 1.00 0.00 C ATOM 253 CZ TYR A 13 1.651 5.206 2.888 1.00 0.00 C ATOM 254 OH TYR A 13 1.190 6.485 3.103 1.00 0.00 O ATOM 0 H TYR A 13 3.938 2.598 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 13 4.901 1.564 0.989 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.311 0.559 2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.805 0.975 2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.496 3.564 2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.565 2.031 2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.673 5.825 2.596 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.272 4.306 3.133 1.00 0.00 H new ATOM 0 HH TYR A 13 0.212 6.494 3.047 1.00 0.00 H new ATOM 264 N ARG A 14 4.342 -1.148 1.174 1.00 0.00 N ATOM 265 CA ARG A 14 4.374 -2.560 0.807 1.00 0.00 C ATOM 266 C ARG A 14 5.228 -2.788 -0.441 1.00 0.00 C ATOM 267 O ARG A 14 5.460 -1.868 -1.227 1.00 0.00 O ATOM 268 CB ARG A 14 2.934 -3.055 0.585 1.00 0.00 C ATOM 269 CG ARG A 14 2.791 -4.206 -0.405 1.00 0.00 C ATOM 270 CD ARG A 14 2.802 -3.714 -1.846 1.00 0.00 C ATOM 271 NE ARG A 14 1.454 -3.578 -2.392 1.00 0.00 N ATOM 272 CZ ARG A 14 1.180 -3.553 -3.694 1.00 0.00 C ATOM 273 NH1 ARG A 14 2.157 -3.655 -4.588 1.00 0.00 N ATOM 274 NH2 ARG A 14 -0.074 -3.425 -4.106 1.00 0.00 N ATOM 0 H ARG A 14 4.680 -0.946 2.115 1.00 0.00 H new ATOM 0 HA ARG A 14 4.831 -3.128 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.522 -3.368 1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.329 -2.219 0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.604 -4.917 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.861 -4.740 -0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.311 -2.752 -1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.373 -4.409 -2.461 1.00 0.00 H new ATOM 0 HE ARG A 14 0.677 -3.497 -1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.124 -3.753 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.940 -3.635 -5.585 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.829 -3.346 -3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.283 -3.406 -5.104 1.00 0.00 H new ATOM 288 N ARG A 15 5.686 -4.023 -0.618 1.00 0.00 N ATOM 289 CA ARG A 15 6.504 -4.381 -1.771 1.00 0.00 C ATOM 290 C ARG A 15 6.462 -5.887 -2.013 1.00 0.00 C ATOM 291 O ARG A 15 7.481 -6.504 -2.326 1.00 0.00 O ATOM 292 CB ARG A 15 7.953 -3.919 -1.576 1.00 0.00 C ATOM 293 CG ARG A 15 8.392 -3.846 -0.120 1.00 0.00 C ATOM 294 CD ARG A 15 8.438 -2.410 0.377 1.00 0.00 C ATOM 295 NE ARG A 15 9.191 -1.543 -0.526 1.00 0.00 N ATOM 296 CZ ARG A 15 9.058 -0.218 -0.568 1.00 0.00 C ATOM 297 NH1 ARG A 15 8.208 0.397 0.246 1.00 0.00 N ATOM 298 NH2 ARG A 15 9.781 0.493 -1.422 1.00 0.00 N ATOM 0 H ARG A 15 5.504 -4.794 0.024 1.00 0.00 H new ATOM 0 HA ARG A 15 6.094 -3.875 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.615 -4.600 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.074 -2.936 -2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.705 -4.424 0.498 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.377 -4.301 -0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.422 -2.030 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.892 -2.383 1.368 1.00 0.00 H new ATOM 0 HE ARG A 15 9.859 -1.978 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.653 -0.145 0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.110 1.412 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.438 0.026 -2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.680 1.507 -1.455 1.00 0.00 H new ATOM 312 N TYR A 16 5.277 -6.476 -1.864 1.00 0.00 N ATOM 313 CA TYR A 16 5.107 -7.910 -2.066 1.00 0.00 C ATOM 314 C TYR A 16 4.755 -8.216 -3.524 1.00 0.00 C ATOM 315 O TYR A 16 5.008 -7.407 -4.414 1.00 0.00 O ATOM 316 CB TYR A 16 4.031 -8.452 -1.110 1.00 0.00 C ATOM 317 CG TYR A 16 2.612 -8.386 -1.647 1.00 0.00 C ATOM 318 CD1 TYR A 16 2.201 -7.339 -2.462 1.00 0.00 C ATOM 319 CD2 TYR A 16 1.689 -9.378 -1.336 1.00 0.00 C ATOM 320 CE1 TYR A 16 0.910 -7.282 -2.952 1.00 0.00 C ATOM 321 CE2 TYR A 16 0.397 -9.327 -1.823 1.00 0.00 C ATOM 322 CZ TYR A 16 0.012 -8.277 -2.631 1.00 0.00 C ATOM 323 OH TYR A 16 -1.273 -8.224 -3.118 1.00 0.00 O ATOM 0 H TYR A 16 4.423 -5.982 -1.605 1.00 0.00 H new ATOM 0 HA TYR A 16 6.050 -8.410 -1.843 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.266 -9.489 -0.871 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.078 -7.891 -0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.901 -6.557 -2.717 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.987 -10.201 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.606 -6.461 -3.584 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.308 -10.106 -1.572 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.889 -7.992 -2.392 1.00 0.00 H new ATOM 333 N ARG A 17 4.165 -9.389 -3.759 1.00 0.00 N ATOM 334 CA ARG A 17 3.772 -9.801 -5.102 1.00 0.00 C ATOM 335 C ARG A 17 4.938 -9.674 -6.085 1.00 0.00 C ATOM 336 O ARG A 17 4.708 -9.850 -7.300 1.00 0.00 O ATOM 337 CB ARG A 17 2.559 -8.981 -5.577 1.00 0.00 C ATOM 338 CG ARG A 17 2.899 -7.801 -6.480 1.00 0.00 C ATOM 339 CD ARG A 17 1.963 -6.629 -6.233 1.00 0.00 C ATOM 340 NE ARG A 17 1.958 -5.688 -7.350 1.00 0.00 N ATOM 341 CZ ARG A 17 2.976 -4.881 -7.645 1.00 0.00 C ATOM 342 NH1 ARG A 17 4.079 -4.897 -6.906 1.00 0.00 N ATOM 343 NH2 ARG A 17 2.892 -4.058 -8.681 1.00 0.00 N ATOM 344 OXT ARG A 17 6.067 -9.400 -5.627 1.00 0.00 O ATOM 0 H ARG A 17 3.949 -10.071 -3.032 1.00 0.00 H new ATOM 0 HA ARG A 17 3.487 -10.853 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.877 -9.643 -6.110 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.025 -8.609 -4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.929 -7.490 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.833 -8.108 -7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.952 -7.001 -6.068 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.264 -6.110 -5.323 1.00 0.00 H new ATOM 0 HE ARG A 17 1.126 -5.646 -7.939 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.149 -5.529 -6.109 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.856 -4.277 -7.136 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.047 -4.042 -9.253 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.672 -3.440 -8.906 1.00 0.00 H new TER 358 ARG A 17