USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 126:sc= 0.555 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 -70:sc= -2! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.180 -8.590 4.956 1.00 0.00 N ATOM 2 CA LYS A 1 0.122 -7.699 4.412 1.00 0.00 C ATOM 3 C LYS A 1 0.726 -6.550 3.613 1.00 0.00 C ATOM 4 O LYS A 1 1.418 -5.693 4.165 1.00 0.00 O ATOM 5 CB LYS A 1 -0.706 -7.158 5.579 1.00 0.00 C ATOM 6 CG LYS A 1 -1.659 -8.183 6.176 1.00 0.00 C ATOM 7 CD LYS A 1 -3.108 -7.856 5.854 1.00 0.00 C ATOM 8 CE LYS A 1 -3.365 -7.879 4.356 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.334 -6.826 3.942 1.00 0.00 N ATOM 0 H1 LYS A 1 0.740 -9.363 5.495 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.736 -8.988 4.172 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.806 -8.044 5.582 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.514 -8.269 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.032 -6.804 6.359 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.280 -6.296 5.238 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.415 -9.174 5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.525 -8.218 7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.762 -8.574 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.357 -6.872 6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.424 -7.736 3.824 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.748 -8.858 4.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.482 -6.875 2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.240 -6.977 4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.957 -5.890 4.193 1.00 0.00 H new ATOM 25 N TRP A 2 0.465 -6.542 2.309 1.00 0.00 N ATOM 26 CA TRP A 2 0.975 -5.517 1.427 1.00 0.00 C ATOM 27 C TRP A 2 -0.147 -4.585 0.980 1.00 0.00 C ATOM 28 O TRP A 2 0.096 -3.547 0.369 1.00 0.00 O ATOM 29 CB TRP A 2 1.618 -6.191 0.220 1.00 0.00 C ATOM 30 CG TRP A 2 0.700 -6.248 -0.951 1.00 0.00 C ATOM 31 CD1 TRP A 2 -0.139 -7.259 -1.314 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.509 -5.209 -1.888 1.00 0.00 C ATOM 33 NE1 TRP A 2 -0.840 -6.898 -2.439 1.00 0.00 N ATOM 34 CE2 TRP A 2 -0.447 -5.639 -2.818 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.074 -3.954 -2.019 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -0.853 -4.840 -3.885 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.680 -3.152 -3.073 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.277 -3.599 -3.998 1.00 0.00 C ATOM 0 H TRP A 2 -0.105 -7.247 1.843 1.00 0.00 H new ATOM 0 HA TRP A 2 1.716 -4.916 1.954 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.523 -5.650 -0.056 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.922 -7.202 0.490 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.238 -8.201 -0.796 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.537 -7.471 -2.914 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.811 -3.606 -1.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.591 -5.183 -4.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.113 -2.169 -3.187 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.566 -2.954 -4.815 1.00 0.00 H new ATOM 49 N TYR A 3 -1.372 -4.973 1.296 1.00 0.00 N ATOM 50 CA TYR A 3 -2.557 -4.199 0.950 1.00 0.00 C ATOM 51 C TYR A 3 -2.555 -3.774 -0.529 1.00 0.00 C ATOM 52 O TYR A 3 -2.471 -4.630 -1.408 1.00 0.00 O ATOM 53 CB TYR A 3 -2.703 -3.002 1.907 1.00 0.00 C ATOM 54 CG TYR A 3 -1.378 -2.510 2.432 1.00 0.00 C ATOM 55 CD1 TYR A 3 -0.786 -3.124 3.525 1.00 0.00 C ATOM 56 CD2 TYR A 3 -0.699 -1.468 1.815 1.00 0.00 C ATOM 57 CE1 TYR A 3 0.438 -2.710 3.998 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.531 -1.050 2.278 1.00 0.00 C ATOM 59 CZ TYR A 3 1.097 -1.672 3.371 1.00 0.00 C ATOM 60 OH TYR A 3 2.324 -1.257 3.837 1.00 0.00 O ATOM 0 H TYR A 3 -1.575 -5.836 1.801 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.433 -4.835 1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.208 -2.187 1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.338 -3.288 2.746 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.295 -3.942 4.014 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.140 -0.978 0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.881 -3.195 4.856 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.049 -0.239 1.787 1.00 0.00 H new ATOM 0 HH TYR A 3 2.973 -1.266 3.103 1.00 0.00 H new ATOM 70 N PHE A 4 -2.678 -2.472 -0.809 1.00 0.00 N ATOM 71 CA PHE A 4 -2.718 -1.987 -2.186 1.00 0.00 C ATOM 72 C PHE A 4 -2.896 -0.462 -2.213 1.00 0.00 C ATOM 73 O PHE A 4 -2.207 0.252 -1.485 1.00 0.00 O ATOM 74 CB PHE A 4 -3.851 -2.685 -2.952 1.00 0.00 C ATOM 75 CG PHE A 4 -5.229 -2.393 -2.415 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.476 -2.359 -1.048 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.281 -2.153 -3.285 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.739 -2.093 -0.565 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.549 -1.886 -2.805 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.778 -1.856 -1.444 1.00 0.00 C ATOM 0 H PHE A 4 -2.751 -1.741 -0.102 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.772 -2.223 -2.674 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.809 -2.381 -3.998 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.683 -3.762 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.668 -2.543 -0.355 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.108 -2.175 -4.351 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.916 -2.070 0.500 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.360 -1.701 -3.494 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.768 -1.647 -1.067 1.00 0.00 H new ATOM 90 N ARG A 5 -3.816 0.040 -3.047 1.00 0.00 N ATOM 91 CA ARG A 5 -4.057 1.476 -3.143 1.00 0.00 C ATOM 92 C ARG A 5 -4.661 2.006 -1.847 1.00 0.00 C ATOM 93 O ARG A 5 -5.822 2.413 -1.802 1.00 0.00 O ATOM 94 CB ARG A 5 -4.980 1.798 -4.320 1.00 0.00 C ATOM 95 CG ARG A 5 -4.731 0.937 -5.549 1.00 0.00 C ATOM 96 CD ARG A 5 -5.446 1.483 -6.775 1.00 0.00 C ATOM 97 NE ARG A 5 -4.943 2.799 -7.166 1.00 0.00 N ATOM 98 CZ ARG A 5 -5.452 3.952 -6.734 1.00 0.00 C ATOM 99 NH1 ARG A 5 -6.466 3.962 -5.876 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.942 5.099 -7.157 1.00 0.00 N ATOM 0 H ARG A 5 -4.400 -0.528 -3.660 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.098 1.966 -3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.015 1.672 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.855 2.846 -4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.660 0.885 -5.746 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.069 -0.081 -5.354 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.323 0.787 -7.605 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.515 1.550 -6.571 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.153 2.837 -7.810 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.861 3.083 -5.543 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.850 4.849 -5.550 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.161 5.099 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.331 5.982 -6.827 1.00 0.00 H new ATOM 114 N VAL A 6 -3.853 1.992 -0.800 1.00 0.00 N ATOM 115 CA VAL A 6 -4.264 2.461 0.513 1.00 0.00 C ATOM 116 C VAL A 6 -3.385 3.615 0.950 1.00 0.00 C ATOM 117 O VAL A 6 -3.164 3.841 2.140 1.00 0.00 O ATOM 118 CB VAL A 6 -4.126 1.342 1.546 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.727 1.755 2.880 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.756 0.054 1.040 1.00 0.00 C ATOM 0 H VAL A 6 -2.891 1.654 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.304 2.780 0.447 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.063 1.157 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.616 0.941 3.597 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.212 2.640 3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.785 1.980 2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.644 -0.726 1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.815 0.220 0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.261 -0.256 0.120 1.00 0.00 H new ATOM 130 N TYR A 7 -2.858 4.315 -0.029 1.00 0.00 N ATOM 131 CA TYR A 7 -1.965 5.425 0.206 1.00 0.00 C ATOM 132 C TYR A 7 -2.673 6.752 0.076 1.00 0.00 C ATOM 133 O TYR A 7 -2.214 7.770 0.576 1.00 0.00 O ATOM 134 CB TYR A 7 -0.862 5.338 -0.829 1.00 0.00 C ATOM 135 CG TYR A 7 -1.090 6.158 -2.107 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.354 6.289 -2.698 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.025 6.800 -2.728 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.532 7.029 -3.852 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.199 7.537 -3.883 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.454 7.648 -4.440 1.00 0.00 C ATOM 141 OH TYR A 7 -1.627 8.383 -5.591 1.00 0.00 O ATOM 0 H TYR A 7 -3.038 4.129 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.573 5.367 1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.071 5.665 -0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.730 4.292 -1.107 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.205 5.803 -2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.962 6.721 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.515 7.121 -4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.645 8.024 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.766 8.754 -5.875 1.00 0.00 H new ATOM 151 N TYR A 8 -3.773 6.712 -0.642 1.00 0.00 N ATOM 152 CA TYR A 8 -4.569 7.885 -0.930 1.00 0.00 C ATOM 153 C TYR A 8 -3.683 9.025 -1.434 1.00 0.00 C ATOM 154 O TYR A 8 -3.575 9.260 -2.636 1.00 0.00 O ATOM 155 CB TYR A 8 -5.355 8.292 0.296 1.00 0.00 C ATOM 156 CG TYR A 8 -4.850 7.693 1.597 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.201 6.400 1.962 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.018 8.410 2.450 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.743 5.838 3.137 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.554 7.856 3.627 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.921 6.570 3.967 1.00 0.00 C ATOM 162 OH TYR A 8 -3.461 6.013 5.139 1.00 0.00 O ATOM 0 H TYR A 8 -4.145 5.853 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.279 7.648 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.336 9.379 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.396 8.001 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.845 5.823 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.730 9.417 2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.027 4.831 3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.908 8.426 4.278 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.893 6.660 5.607 1.00 0.00 H new ATOM 172 N ARG A 9 -3.026 9.697 -0.505 1.00 0.00 N ATOM 173 CA ARG A 9 -2.111 10.781 -0.824 1.00 0.00 C ATOM 174 C ARG A 9 -0.840 10.597 -0.005 1.00 0.00 C ATOM 175 O ARG A 9 -0.240 11.560 0.472 1.00 0.00 O ATOM 176 CB ARG A 9 -2.753 12.133 -0.514 1.00 0.00 C ATOM 177 CG ARG A 9 -3.060 12.339 0.962 1.00 0.00 C ATOM 178 CD ARG A 9 -2.567 13.691 1.452 1.00 0.00 C ATOM 179 NE ARG A 9 -1.133 13.683 1.730 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.586 13.077 2.781 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.349 12.437 3.659 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.728 13.111 2.955 1.00 0.00 N ATOM 0 H ARG A 9 -3.111 9.507 0.493 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.873 10.761 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.088 12.927 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.677 12.226 -1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.135 12.262 1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.592 11.547 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.787 14.451 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.110 13.969 2.355 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.515 14.170 1.081 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.360 12.408 3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.924 11.974 4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.319 13.601 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.148 12.647 3.760 1.00 0.00 H new ATOM 196 N GLY A 10 -0.465 9.334 0.177 1.00 0.00 N ATOM 197 CA GLY A 10 0.698 8.999 0.965 1.00 0.00 C ATOM 198 C GLY A 10 1.852 8.454 0.148 1.00 0.00 C ATOM 199 O GLY A 10 2.751 9.205 -0.226 1.00 0.00 O ATOM 0 H GLY A 10 -0.956 8.530 -0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.031 9.888 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.416 8.261 1.717 1.00 0.00 H new ATOM 203 N ILE A 11 1.823 7.143 -0.132 1.00 0.00 N ATOM 204 CA ILE A 11 2.889 6.492 -0.917 1.00 0.00 C ATOM 205 C ILE A 11 2.844 4.957 -0.790 1.00 0.00 C ATOM 206 O ILE A 11 3.792 4.321 -0.354 1.00 0.00 O ATOM 207 CB ILE A 11 4.310 7.037 -0.560 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.287 6.760 -1.703 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.852 6.485 0.753 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.335 5.310 -2.112 1.00 0.00 C ATOM 0 H ILE A 11 1.079 6.514 0.170 1.00 0.00 H new ATOM 0 HA ILE A 11 2.695 6.747 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 11 4.207 8.113 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.006 7.364 -2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.285 7.078 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.841 6.902 0.943 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.181 6.758 1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.922 5.399 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.048 5.185 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.646 4.702 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.346 4.992 -2.443 1.00 0.00 H new ATOM 222 N TYR A 12 1.735 4.383 -1.228 1.00 0.00 N ATOM 223 CA TYR A 12 1.504 2.928 -1.229 1.00 0.00 C ATOM 224 C TYR A 12 2.061 2.203 -0.019 1.00 0.00 C ATOM 225 O TYR A 12 1.300 1.675 0.790 1.00 0.00 O ATOM 226 CB TYR A 12 2.040 2.309 -2.519 1.00 0.00 C ATOM 227 CG TYR A 12 1.040 2.364 -3.648 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.323 3.525 -3.895 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.801 1.259 -4.453 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.607 3.587 -4.914 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.130 1.310 -5.474 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.832 2.476 -5.700 1.00 0.00 C ATOM 233 OH TYR A 12 -1.759 2.532 -6.715 1.00 0.00 O ATOM 0 H TYR A 12 0.949 4.916 -1.602 1.00 0.00 H new ATOM 0 HA TYR A 12 0.423 2.799 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.949 2.831 -2.818 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.315 1.271 -2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.495 4.396 -3.280 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.350 0.346 -4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.155 4.500 -5.094 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.307 0.442 -6.091 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.795 1.666 -7.173 1.00 0.00 H new ATOM 243 N TYR A 13 3.375 2.166 0.093 1.00 0.00 N ATOM 244 CA TYR A 13 4.055 1.502 1.200 1.00 0.00 C ATOM 245 C TYR A 13 4.311 0.032 0.880 1.00 0.00 C ATOM 246 O TYR A 13 4.232 -0.827 1.758 1.00 0.00 O ATOM 247 CB TYR A 13 3.277 1.624 2.524 1.00 0.00 C ATOM 248 CG TYR A 13 2.510 2.913 2.636 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.023 4.068 2.084 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.261 2.963 3.231 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.328 5.241 2.118 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.551 4.144 3.281 1.00 0.00 C ATOM 253 CZ TYR A 13 1.087 5.285 2.721 1.00 0.00 C ATOM 254 OH TYR A 13 0.381 6.463 2.763 1.00 0.00 O ATOM 0 H TYR A 13 4.008 2.596 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 13 5.010 2.012 1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.585 0.787 2.611 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.975 1.549 3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.996 4.043 1.615 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.838 2.067 3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.747 6.132 1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.419 4.175 3.756 1.00 0.00 H new ATOM 0 HH TYR A 13 0.822 7.087 3.377 1.00 0.00 H new ATOM 264 N ARG A 14 4.608 -0.249 -0.386 1.00 0.00 N ATOM 265 CA ARG A 14 4.869 -1.615 -0.835 1.00 0.00 C ATOM 266 C ARG A 14 5.795 -2.351 0.129 1.00 0.00 C ATOM 267 O ARG A 14 7.017 -2.220 0.054 1.00 0.00 O ATOM 268 CB ARG A 14 5.481 -1.605 -2.235 1.00 0.00 C ATOM 269 CG ARG A 14 5.647 -2.992 -2.835 1.00 0.00 C ATOM 270 CD ARG A 14 7.112 -3.381 -2.951 1.00 0.00 C ATOM 271 NE ARG A 14 7.308 -4.820 -2.797 1.00 0.00 N ATOM 272 CZ ARG A 14 8.489 -5.424 -2.897 1.00 0.00 C ATOM 273 NH1 ARG A 14 9.582 -4.716 -3.153 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.577 -6.739 -2.741 1.00 0.00 N ATOM 0 H ARG A 14 4.674 0.454 -1.122 1.00 0.00 H new ATOM 0 HA ARG A 14 3.916 -2.143 -0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.852 -1.006 -2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.455 -1.117 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.124 -3.721 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.183 -3.020 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.496 -3.064 -3.921 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.689 -2.853 -2.192 1.00 0.00 H new ATOM 0 HE ARG A 14 6.490 -5.397 -2.601 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.518 -3.705 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.486 -5.183 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.739 -7.286 -2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.483 -7.202 -2.818 1.00 0.00 H new ATOM 288 N ARG A 15 5.203 -3.128 1.031 1.00 0.00 N ATOM 289 CA ARG A 15 5.977 -3.884 2.007 1.00 0.00 C ATOM 290 C ARG A 15 6.899 -4.881 1.311 1.00 0.00 C ATOM 291 O ARG A 15 8.084 -4.607 1.119 1.00 0.00 O ATOM 292 CB ARG A 15 5.044 -4.609 2.981 1.00 0.00 C ATOM 293 CG ARG A 15 5.091 -4.049 4.392 1.00 0.00 C ATOM 294 CD ARG A 15 4.680 -5.090 5.419 1.00 0.00 C ATOM 295 NE ARG A 15 5.808 -5.911 5.851 1.00 0.00 N ATOM 296 CZ ARG A 15 6.816 -5.452 6.591 1.00 0.00 C ATOM 297 NH1 ARG A 15 6.848 -4.179 6.966 1.00 0.00 N ATOM 298 NH2 ARG A 15 7.797 -6.268 6.954 1.00 0.00 N ATOM 0 H ARG A 15 4.193 -3.250 1.106 1.00 0.00 H new ATOM 0 HA ARG A 15 6.594 -3.184 2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.022 -4.547 2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.310 -5.666 3.009 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.099 -3.698 4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.430 -3.185 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.242 -4.592 6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.907 -5.731 4.995 1.00 0.00 H new ATOM 0 HE ARG A 15 5.825 -6.891 5.570 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.098 -3.546 6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.623 -3.834 7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.779 -7.246 6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.569 -5.917 7.521 1.00 0.00 H new ATOM 312 N TYR A 16 6.352 -6.033 0.930 1.00 0.00 N ATOM 313 CA TYR A 16 7.141 -7.061 0.253 1.00 0.00 C ATOM 314 C TYR A 16 6.288 -8.284 -0.092 1.00 0.00 C ATOM 315 O TYR A 16 6.579 -9.003 -1.048 1.00 0.00 O ATOM 316 CB TYR A 16 8.330 -7.484 1.129 1.00 0.00 C ATOM 317 CG TYR A 16 7.976 -8.524 2.170 1.00 0.00 C ATOM 318 CD1 TYR A 16 6.864 -8.362 2.981 1.00 0.00 C ATOM 319 CD2 TYR A 16 8.740 -9.672 2.324 1.00 0.00 C ATOM 320 CE1 TYR A 16 6.520 -9.311 3.919 1.00 0.00 C ATOM 321 CE2 TYR A 16 8.405 -10.628 3.265 1.00 0.00 C ATOM 322 CZ TYR A 16 7.293 -10.443 4.059 1.00 0.00 C ATOM 323 OH TYR A 16 6.952 -11.393 4.995 1.00 0.00 O ATOM 0 H TYR A 16 5.373 -6.278 1.077 1.00 0.00 H new ATOM 0 HA TYR A 16 7.513 -6.633 -0.678 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.120 -7.877 0.489 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.733 -6.604 1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.256 -7.476 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.609 -9.821 1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.649 -9.168 4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.011 -11.515 3.378 1.00 0.00 H new ATOM 0 HH TYR A 16 7.599 -12.129 4.965 1.00 0.00 H new ATOM 333 N ARG A 17 5.244 -8.525 0.700 1.00 0.00 N ATOM 334 CA ARG A 17 4.369 -9.669 0.483 1.00 0.00 C ATOM 335 C ARG A 17 2.936 -9.346 0.891 1.00 0.00 C ATOM 336 O ARG A 17 2.012 -9.686 0.123 1.00 0.00 O ATOM 337 CB ARG A 17 4.877 -10.873 1.280 1.00 0.00 C ATOM 338 CG ARG A 17 4.317 -12.201 0.796 1.00 0.00 C ATOM 339 CD ARG A 17 4.538 -12.384 -0.696 1.00 0.00 C ATOM 340 NE ARG A 17 3.398 -11.916 -1.480 1.00 0.00 N ATOM 341 CZ ARG A 17 3.474 -11.557 -2.761 1.00 0.00 C ATOM 342 NH1 ARG A 17 4.630 -11.623 -3.410 1.00 0.00 N ATOM 343 NH2 ARG A 17 2.388 -11.135 -3.396 1.00 0.00 N ATOM 344 OXT ARG A 17 2.751 -8.756 1.977 1.00 0.00 O ATOM 0 H ARG A 17 4.986 -7.942 1.496 1.00 0.00 H new ATOM 0 HA ARG A 17 4.377 -9.908 -0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.965 -10.904 1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.617 -10.739 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.793 -13.018 1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.251 -12.250 1.016 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.433 -11.841 -0.999 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.716 -13.438 -0.909 1.00 0.00 H new ATOM 0 HE ARG A 17 2.490 -11.861 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.467 -11.950 -2.928 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.681 -11.347 -4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.496 -11.086 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.445 -10.860 -4.377 1.00 0.00 H new TER 358 ARG A 17