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 Single : A 1 LYS N :NH3+ 167:sc= -5.31! (180deg=-6.15!) USER MOD Single : A 1 LYS NZ :NH3+ 141:sc= -0.304 (180deg=-1.2!) USER MOD Single : A 3 TYR OH : rot -49:sc= -1.15 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -111:sc= -1.83! USER MOD Single : A 12 TYR OH : rot 110:sc= -1.31 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 -1.347 2.535 -5.192 1.00 0.00 N ATOM 2 CA LYS A 1 -2.206 3.736 -5.087 1.00 0.00 C ATOM 3 C LYS A 1 -3.615 3.355 -4.651 1.00 0.00 C ATOM 4 O LYS A 1 -4.595 3.763 -5.276 1.00 0.00 O ATOM 5 CB LYS A 1 -2.247 4.424 -6.453 1.00 0.00 C ATOM 6 CG LYS A 1 -0.902 4.980 -6.896 1.00 0.00 C ATOM 7 CD LYS A 1 -0.266 4.115 -7.975 1.00 0.00 C ATOM 8 CE LYS A 1 -0.820 4.445 -9.352 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.733 5.901 -9.653 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.470 2.779 -5.694 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.116 2.189 -4.239 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.852 1.792 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.795 4.413 -4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.600 3.712 -7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.973 5.236 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.033 5.994 -7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.233 5.043 -6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.814 4.262 -7.971 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.445 3.063 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.270 3.885 -10.108 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.860 4.124 -9.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.470 6.034 -10.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.655 6.348 -9.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.013 6.339 -9.044 1.00 0.00 H new ATOM 25 N TRP A 2 -3.721 2.560 -3.584 1.00 0.00 N ATOM 26 CA TRP A 2 -5.029 2.138 -3.112 1.00 0.00 C ATOM 27 C TRP A 2 -5.992 3.315 -2.927 1.00 0.00 C ATOM 28 O TRP A 2 -6.842 3.572 -3.779 1.00 0.00 O ATOM 29 CB TRP A 2 -4.981 1.280 -1.832 1.00 0.00 C ATOM 30 CG TRP A 2 -4.017 1.668 -0.727 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.840 0.948 0.424 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.124 2.805 -0.619 1.00 0.00 C ATOM 33 NE1 TRP A 2 -2.899 1.539 1.224 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.445 2.675 0.615 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.816 3.911 -1.423 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.496 3.591 1.052 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.871 4.816 -0.981 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.221 4.651 0.243 1.00 0.00 C ATOM 0 H TRP A 2 -2.932 2.205 -3.044 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.414 1.500 -3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.984 1.268 -1.405 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.748 0.257 -2.129 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.370 0.039 0.667 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.587 1.188 2.129 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.310 4.053 -2.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.994 3.467 2.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.630 5.670 -1.596 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.486 5.378 0.554 1.00 0.00 H new ATOM 49 N TYR A 3 -5.872 4.001 -1.799 1.00 0.00 N ATOM 50 CA TYR A 3 -6.741 5.122 -1.472 1.00 0.00 C ATOM 51 C TYR A 3 -5.930 6.368 -1.111 1.00 0.00 C ATOM 52 O TYR A 3 -5.095 6.815 -1.897 1.00 0.00 O ATOM 53 CB TYR A 3 -7.647 4.695 -0.313 1.00 0.00 C ATOM 54 CG TYR A 3 -6.928 3.841 0.716 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.587 4.064 1.036 1.00 0.00 C ATOM 56 CD2 TYR A 3 -7.577 2.779 1.331 1.00 0.00 C ATOM 57 CE1 TYR A 3 -4.926 3.253 1.938 1.00 0.00 C ATOM 58 CE2 TYR A 3 -6.922 1.972 2.243 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.597 2.213 2.540 1.00 0.00 C ATOM 60 OH TYR A 3 -4.940 1.405 3.441 1.00 0.00 O ATOM 0 H TYR A 3 -5.171 3.797 -1.087 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.346 5.387 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.047 5.584 0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.497 4.139 -0.709 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.059 4.883 0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.611 2.580 1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.887 3.434 2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.446 1.157 2.720 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.086 1.114 3.058 1.00 0.00 H new ATOM 70 N PHE A 4 -6.177 6.929 0.077 1.00 0.00 N ATOM 71 CA PHE A 4 -5.464 8.115 0.525 1.00 0.00 C ATOM 72 C PHE A 4 -3.974 7.972 0.275 1.00 0.00 C ATOM 73 O PHE A 4 -3.420 6.876 0.383 1.00 0.00 O ATOM 74 CB PHE A 4 -5.720 8.368 2.016 1.00 0.00 C ATOM 75 CG PHE A 4 -5.860 7.113 2.835 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.740 6.453 3.317 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.113 6.596 3.124 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.868 5.301 4.071 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.246 5.445 3.877 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.123 4.796 4.351 1.00 0.00 C ATOM 0 H PHE A 4 -6.866 6.576 0.741 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.835 8.966 -0.046 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.900 8.963 2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.628 8.962 2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.756 6.843 3.101 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.996 7.098 2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.988 4.796 4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.228 5.053 4.095 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.226 3.896 4.939 1.00 0.00 H new ATOM 90 N ARG A 5 -3.332 9.081 -0.076 1.00 0.00 N ATOM 91 CA ARG A 5 -1.898 9.103 -0.361 1.00 0.00 C ATOM 92 C ARG A 5 -1.672 8.694 -1.799 1.00 0.00 C ATOM 93 O ARG A 5 -0.975 9.379 -2.547 1.00 0.00 O ATOM 94 CB ARG A 5 -1.126 8.182 0.591 1.00 0.00 C ATOM 95 CG ARG A 5 -1.607 8.258 2.031 1.00 0.00 C ATOM 96 CD ARG A 5 -1.323 9.622 2.648 1.00 0.00 C ATOM 97 NE ARG A 5 -2.159 10.682 2.079 1.00 0.00 N ATOM 98 CZ ARG A 5 -2.220 11.918 2.567 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.506 12.257 3.631 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.999 12.820 1.985 1.00 0.00 N ATOM 0 H ARG A 5 -3.788 9.989 -0.171 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.524 10.115 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.215 7.154 0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.068 8.441 0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.678 8.057 2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.117 7.483 2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.489 9.572 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.273 9.873 2.499 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.727 10.459 1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.904 11.568 4.082 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.558 13.207 3.999 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.550 12.565 1.165 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.047 13.768 2.357 1.00 0.00 H new ATOM 114 N VAL A 6 -2.303 7.588 -2.182 1.00 0.00 N ATOM 115 CA VAL A 6 -2.224 7.078 -3.540 1.00 0.00 C ATOM 116 C VAL A 6 -0.862 7.398 -4.168 1.00 0.00 C ATOM 117 O VAL A 6 -0.739 8.206 -5.087 1.00 0.00 O ATOM 118 CB VAL A 6 -3.404 7.635 -4.372 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.881 8.960 -3.792 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.063 7.763 -5.852 1.00 0.00 C ATOM 0 H VAL A 6 -2.881 7.024 -1.559 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.308 5.991 -3.525 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.220 6.915 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.711 9.340 -4.387 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.211 8.810 -2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.063 9.680 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.924 8.158 -6.391 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.217 8.440 -5.973 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.803 6.783 -6.252 1.00 0.00 H new ATOM 130 N TYR A 7 0.160 6.761 -3.619 1.00 0.00 N ATOM 131 CA TYR A 7 1.533 6.956 -4.061 1.00 0.00 C ATOM 132 C TYR A 7 2.319 5.646 -4.010 1.00 0.00 C ATOM 133 O TYR A 7 3.551 5.651 -4.009 1.00 0.00 O ATOM 134 CB TYR A 7 2.202 7.996 -3.161 1.00 0.00 C ATOM 135 CG TYR A 7 2.225 7.634 -1.681 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.793 6.389 -1.221 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.686 8.546 -0.739 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.819 6.071 0.121 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.715 8.233 0.608 1.00 0.00 C ATOM 140 CZ TYR A 7 2.281 6.996 1.033 1.00 0.00 C ATOM 141 OH TYR A 7 2.311 6.682 2.372 1.00 0.00 O ATOM 0 H TYR A 7 0.062 6.094 -2.854 1.00 0.00 H new ATOM 0 HA TYR A 7 1.524 7.303 -5.094 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.227 8.146 -3.501 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.684 8.948 -3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.431 5.660 -1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.028 9.517 -1.065 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.479 5.102 0.456 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.077 8.956 1.324 1.00 0.00 H new ATOM 0 HH TYR A 7 2.665 7.443 2.879 1.00 0.00 H new ATOM 151 N TYR A 8 1.601 4.528 -3.932 1.00 0.00 N ATOM 152 CA TYR A 8 2.228 3.219 -3.834 1.00 0.00 C ATOM 153 C TYR A 8 1.424 2.182 -4.649 1.00 0.00 C ATOM 154 O TYR A 8 1.291 2.349 -5.861 1.00 0.00 O ATOM 155 CB TYR A 8 2.352 2.892 -2.335 1.00 0.00 C ATOM 156 CG TYR A 8 2.740 1.476 -1.961 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.004 0.507 -2.913 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.802 1.106 -0.630 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.304 -0.772 -2.556 1.00 0.00 C ATOM 160 CE2 TYR A 8 3.112 -0.180 -0.261 1.00 0.00 C ATOM 161 CZ TYR A 8 3.357 -1.123 -1.228 1.00 0.00 C ATOM 162 OH TYR A 8 3.679 -2.410 -0.867 1.00 0.00 O ATOM 0 H TYR A 8 0.581 4.506 -3.935 1.00 0.00 H new ATOM 0 HA TYR A 8 3.227 3.201 -4.269 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.089 3.569 -1.902 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.396 3.116 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 8 2.971 0.771 -3.960 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.603 1.843 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.501 -1.512 -3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.163 -0.448 0.784 1.00 0.00 H new ATOM 0 HH TYR A 8 2.889 -2.851 -0.490 1.00 0.00 H new ATOM 172 N ARG A 9 0.874 1.134 -4.001 1.00 0.00 N ATOM 173 CA ARG A 9 0.082 0.101 -4.684 1.00 0.00 C ATOM 174 C ARG A 9 0.161 -1.254 -3.994 1.00 0.00 C ATOM 175 O ARG A 9 -0.834 -1.739 -3.457 1.00 0.00 O ATOM 176 CB ARG A 9 0.444 -0.049 -6.174 1.00 0.00 C ATOM 177 CG ARG A 9 1.938 -0.121 -6.459 1.00 0.00 C ATOM 178 CD ARG A 9 2.353 -1.510 -6.914 1.00 0.00 C ATOM 179 NE ARG A 9 3.804 -1.682 -6.891 1.00 0.00 N ATOM 180 CZ ARG A 9 4.412 -2.865 -6.941 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.700 -3.982 -7.019 1.00 0.00 N ATOM 182 NH2 ARG A 9 5.736 -2.931 -6.913 1.00 0.00 N ATOM 0 H ARG A 9 0.968 0.984 -2.996 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.947 0.456 -4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.030 -0.951 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.023 0.793 -6.723 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.198 0.607 -7.227 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.494 0.150 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.889 -2.257 -6.269 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.983 -1.687 -7.924 1.00 0.00 H new ATOM 0 HE ARG A 9 4.385 -0.846 -6.833 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.681 -3.937 -7.041 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.171 -4.886 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.288 -2.075 -6.853 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.202 -3.837 -6.951 1.00 0.00 H new ATOM 196 N GLY A 10 1.325 -1.870 -4.025 1.00 0.00 N ATOM 197 CA GLY A 10 1.499 -3.174 -3.414 1.00 0.00 C ATOM 198 C GLY A 10 1.331 -3.184 -1.897 1.00 0.00 C ATOM 199 O GLY A 10 1.928 -4.020 -1.218 1.00 0.00 O ATOM 0 H GLY A 10 2.163 -1.491 -4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.780 -3.866 -3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.493 -3.548 -3.660 1.00 0.00 H new ATOM 203 N ILE A 11 0.524 -2.272 -1.358 1.00 0.00 N ATOM 204 CA ILE A 11 0.307 -2.209 0.086 1.00 0.00 C ATOM 205 C ILE A 11 -0.663 -3.286 0.545 1.00 0.00 C ATOM 206 O ILE A 11 -0.446 -3.940 1.565 1.00 0.00 O ATOM 207 CB ILE A 11 -0.248 -0.839 0.540 1.00 0.00 C ATOM 208 CG1 ILE A 11 0.267 0.289 -0.342 1.00 0.00 C ATOM 209 CG2 ILE A 11 0.104 -0.578 1.997 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.818 1.064 -1.033 1.00 0.00 C ATOM 0 H ILE A 11 0.013 -1.571 -1.895 1.00 0.00 H new ATOM 0 HA ILE A 11 1.286 -2.364 0.539 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.333 -0.870 0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.857 0.973 0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.938 -0.128 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.294 0.390 2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.329 -1.360 2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.188 -0.578 2.115 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.372 1.850 -1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.394 0.394 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.476 1.512 -0.288 1.00 0.00 H new ATOM 222 N TYR A 12 -1.749 -3.457 -0.205 1.00 0.00 N ATOM 223 CA TYR A 12 -2.764 -4.443 0.142 1.00 0.00 C ATOM 224 C TYR A 12 -3.485 -4.038 1.429 1.00 0.00 C ATOM 225 O TYR A 12 -4.202 -4.839 2.023 1.00 0.00 O ATOM 226 CB TYR A 12 -2.125 -5.826 0.309 1.00 0.00 C ATOM 227 CG TYR A 12 -2.794 -6.918 -0.499 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.270 -6.672 -1.781 1.00 0.00 C ATOM 229 CD2 TYR A 12 -2.943 -8.196 0.023 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.879 -7.671 -2.518 1.00 0.00 C ATOM 231 CE2 TYR A 12 -3.550 -9.199 -0.708 1.00 0.00 C ATOM 232 CZ TYR A 12 -4.017 -8.931 -1.976 1.00 0.00 C ATOM 233 OH TYR A 12 -4.621 -9.928 -2.709 1.00 0.00 O ATOM 0 H TYR A 12 -1.947 -2.927 -1.054 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.493 -4.487 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.076 -5.767 0.021 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.151 -6.101 1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.163 -5.686 -2.208 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.578 -8.410 1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.245 -7.465 -3.513 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.658 -10.188 -0.288 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.950 -10.592 -2.973 1.00 0.00 H new ATOM 243 N TYR A 13 -3.277 -2.782 1.847 1.00 0.00 N ATOM 244 CA TYR A 13 -3.885 -2.233 3.064 1.00 0.00 C ATOM 245 C TYR A 13 -4.018 -3.285 4.168 1.00 0.00 C ATOM 246 O TYR A 13 -3.122 -3.440 4.996 1.00 0.00 O ATOM 247 CB TYR A 13 -5.245 -1.592 2.756 1.00 0.00 C ATOM 248 CG TYR A 13 -6.035 -2.280 1.662 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.613 -2.247 0.338 1.00 0.00 C ATOM 250 CD2 TYR A 13 -7.213 -2.952 1.960 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.343 -2.869 -0.657 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.948 -3.575 0.972 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.509 -3.531 -0.334 1.00 0.00 C ATOM 254 OH TYR A 13 -8.240 -4.150 -1.324 1.00 0.00 O ATOM 0 H TYR A 13 -2.682 -2.119 1.350 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.213 -1.459 3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.843 -1.585 3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.085 -0.552 2.471 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.701 -1.728 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.560 -2.988 2.982 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.002 -2.837 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.862 -4.094 1.221 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.032 -4.571 -0.931 1.00 0.00 H new ATOM 264 N ARG A 14 -5.135 -4.006 4.176 1.00 0.00 N ATOM 265 CA ARG A 14 -5.369 -5.037 5.178 1.00 0.00 C ATOM 266 C ARG A 14 -5.104 -6.424 4.597 1.00 0.00 C ATOM 267 O ARG A 14 -4.048 -7.008 4.834 1.00 0.00 O ATOM 268 CB ARG A 14 -6.804 -4.954 5.717 1.00 0.00 C ATOM 269 CG ARG A 14 -7.324 -3.531 5.876 1.00 0.00 C ATOM 270 CD ARG A 14 -7.366 -3.107 7.338 1.00 0.00 C ATOM 271 NE ARG A 14 -8.651 -2.515 7.698 1.00 0.00 N ATOM 272 CZ ARG A 14 -9.756 -3.222 7.924 1.00 0.00 C ATOM 273 NH1 ARG A 14 -9.733 -4.546 7.840 1.00 0.00 N ATOM 274 NH2 ARG A 14 -10.887 -2.604 8.235 1.00 0.00 N ATOM 0 H ARG A 14 -5.891 -3.895 3.500 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.678 -4.868 6.004 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.466 -5.499 5.044 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.848 -5.456 6.683 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.687 -2.846 5.317 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.324 -3.459 5.447 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.175 -3.973 7.972 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.569 -2.389 7.530 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.705 -1.500 7.781 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.866 -5.027 7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.583 -5.083 8.014 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.911 -1.586 8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.733 -3.146 8.408 1.00 0.00 H new ATOM 288 N ARG A 15 -6.067 -6.931 3.822 1.00 0.00 N ATOM 289 CA ARG A 15 -5.966 -8.243 3.178 1.00 0.00 C ATOM 290 C ARG A 15 -5.161 -9.245 4.016 1.00 0.00 C ATOM 291 O ARG A 15 -5.727 -9.968 4.836 1.00 0.00 O ATOM 292 CB ARG A 15 -5.348 -8.086 1.787 1.00 0.00 C ATOM 293 CG ARG A 15 -6.275 -7.421 0.781 1.00 0.00 C ATOM 294 CD ARG A 15 -7.438 -8.325 0.402 1.00 0.00 C ATOM 295 NE ARG A 15 -7.459 -8.619 -1.030 1.00 0.00 N ATOM 296 CZ ARG A 15 -8.535 -9.049 -1.685 1.00 0.00 C ATOM 297 NH1 ARG A 15 -9.680 -9.237 -1.043 1.00 0.00 N ATOM 298 NH2 ARG A 15 -8.465 -9.290 -2.988 1.00 0.00 N ATOM 0 H ARG A 15 -6.940 -6.442 3.623 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.974 -8.648 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.433 -7.499 1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.063 -9.069 1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.659 -6.491 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.712 -7.159 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.370 -9.257 0.963 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.376 -7.849 0.688 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.597 -8.487 -1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.740 -9.052 -0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.501 -9.567 -1.550 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.587 -9.146 -3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.289 -9.620 -3.491 1.00 0.00 H new ATOM 312 N TYR A 16 -3.842 -9.282 3.798 1.00 0.00 N ATOM 313 CA TYR A 16 -2.949 -10.191 4.522 1.00 0.00 C ATOM 314 C TYR A 16 -3.593 -11.559 4.755 1.00 0.00 C ATOM 315 O TYR A 16 -3.357 -12.203 5.776 1.00 0.00 O ATOM 316 CB TYR A 16 -2.506 -9.560 5.853 1.00 0.00 C ATOM 317 CG TYR A 16 -3.455 -9.787 7.013 1.00 0.00 C ATOM 318 CD1 TYR A 16 -4.643 -9.076 7.119 1.00 0.00 C ATOM 319 CD2 TYR A 16 -3.157 -10.713 8.008 1.00 0.00 C ATOM 320 CE1 TYR A 16 -5.506 -9.278 8.177 1.00 0.00 C ATOM 321 CE2 TYR A 16 -4.015 -10.921 9.070 1.00 0.00 C ATOM 322 CZ TYR A 16 -5.188 -10.202 9.150 1.00 0.00 C ATOM 323 OH TYR A 16 -6.046 -10.407 10.205 1.00 0.00 O ATOM 0 H TYR A 16 -3.367 -8.687 3.120 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.068 -10.353 3.901 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.527 -9.959 6.120 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.384 -8.487 5.707 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.896 -8.351 6.359 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.239 -11.279 7.949 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.426 -8.715 8.243 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.768 -11.643 9.834 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.675 -11.091 10.800 1.00 0.00 H new ATOM 333 N ARG A 17 -4.403 -11.997 3.797 1.00 0.00 N ATOM 334 CA ARG A 17 -5.078 -13.288 3.897 1.00 0.00 C ATOM 335 C ARG A 17 -4.076 -14.416 4.117 1.00 0.00 C ATOM 336 O ARG A 17 -3.430 -14.833 3.131 1.00 0.00 O ATOM 337 CB ARG A 17 -5.896 -13.556 2.633 1.00 0.00 C ATOM 338 CG ARG A 17 -6.700 -12.354 2.162 1.00 0.00 C ATOM 339 CD ARG A 17 -6.309 -11.934 0.753 1.00 0.00 C ATOM 340 NE ARG A 17 -7.299 -12.355 -0.236 1.00 0.00 N ATOM 341 CZ ARG A 17 -7.059 -12.423 -1.543 1.00 0.00 C ATOM 342 NH1 ARG A 17 -5.864 -12.099 -2.023 1.00 0.00 N ATOM 343 NH2 ARG A 17 -8.014 -12.819 -2.372 1.00 0.00 N ATOM 344 OXT ARG A 17 -3.944 -14.874 5.271 1.00 0.00 O ATOM 0 H ARG A 17 -4.609 -11.478 2.943 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.747 -13.253 4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.223 -13.868 1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.576 -14.387 2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.763 -12.594 2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.544 -11.521 2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.196 -10.850 0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.339 -12.364 0.502 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.229 -12.612 0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.125 -11.796 -1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.685 -12.153 -3.026 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.933 -13.072 -2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.830 -12.871 -3.374 1.00 0.00 H new TER 358 ARG A 17