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+ 154:sc= -0.126 (180deg=-0.862) USER MOD Single : A 1 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.443) USER MOD Single : A 3 TYR OH : rot 95:sc= 0.289 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 -130:sc= -1.99 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.603 -9.786 -3.772 1.00 0.00 N ATOM 2 CA LYS A 1 3.848 -8.930 -2.819 1.00 0.00 C ATOM 3 C LYS A 1 3.909 -7.461 -3.226 1.00 0.00 C ATOM 4 O LYS A 1 4.505 -6.637 -2.532 1.00 0.00 O ATOM 5 CB LYS A 1 4.442 -9.116 -1.420 1.00 0.00 C ATOM 6 CG LYS A 1 5.905 -8.716 -1.321 1.00 0.00 C ATOM 7 CD LYS A 1 6.599 -9.421 -0.166 1.00 0.00 C ATOM 8 CE LYS A 1 8.104 -9.484 -0.375 1.00 0.00 C ATOM 9 NZ LYS A 1 8.658 -8.178 -0.824 1.00 0.00 N ATOM 0 H1 LYS A 1 4.923 -10.648 -3.286 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.987 -10.046 -4.569 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.428 -9.264 -4.129 1.00 0.00 H new ATOM 0 HA LYS A 1 2.799 -9.228 -2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.864 -8.527 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.339 -10.161 -1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.413 -8.958 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.980 -7.637 -1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.381 -8.897 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.202 -10.431 -0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.587 -9.783 0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.336 -10.250 -1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.673 -8.137 -0.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.523 -8.078 -1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.166 -7.405 -0.333 1.00 0.00 H new ATOM 25 N TRP A 2 3.286 -7.136 -4.355 1.00 0.00 N ATOM 26 CA TRP A 2 3.256 -5.790 -4.856 1.00 0.00 C ATOM 27 C TRP A 2 2.355 -4.915 -3.979 1.00 0.00 C ATOM 28 O TRP A 2 2.047 -5.289 -2.846 1.00 0.00 O ATOM 29 CB TRP A 2 2.755 -5.852 -6.288 1.00 0.00 C ATOM 30 CG TRP A 2 1.292 -5.638 -6.396 1.00 0.00 C ATOM 31 CD1 TRP A 2 0.286 -6.431 -5.944 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.697 -4.518 -6.984 1.00 0.00 C ATOM 33 NE1 TRP A 2 -0.920 -5.841 -6.226 1.00 0.00 N ATOM 34 CE2 TRP A 2 -0.688 -4.661 -6.886 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.234 -3.413 -7.586 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.566 -3.705 -7.388 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.380 -2.451 -8.091 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.012 -2.603 -7.991 1.00 0.00 C ATOM 0 H TRP A 2 2.791 -7.809 -4.940 1.00 0.00 H new ATOM 0 HA TRP A 2 4.249 -5.340 -4.832 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.272 -5.098 -6.882 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.008 -6.823 -6.715 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.415 -7.378 -5.441 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.837 -6.217 -5.985 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.305 -3.295 -7.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.636 -3.825 -7.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.788 -1.572 -8.568 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.659 -1.839 -8.396 1.00 0.00 H new ATOM 49 N TYR A 3 1.938 -3.749 -4.484 1.00 0.00 N ATOM 50 CA TYR A 3 1.089 -2.855 -3.695 1.00 0.00 C ATOM 51 C TYR A 3 -0.338 -2.727 -4.240 1.00 0.00 C ATOM 52 O TYR A 3 -0.908 -3.692 -4.730 1.00 0.00 O ATOM 53 CB TYR A 3 1.760 -1.474 -3.533 1.00 0.00 C ATOM 54 CG TYR A 3 2.003 -0.691 -4.819 1.00 0.00 C ATOM 55 CD1 TYR A 3 1.041 -0.589 -5.821 1.00 0.00 C ATOM 56 CD2 TYR A 3 3.211 -0.030 -5.017 1.00 0.00 C ATOM 57 CE1 TYR A 3 1.281 0.140 -6.972 1.00 0.00 C ATOM 58 CE2 TYR A 3 3.455 0.698 -6.163 1.00 0.00 C ATOM 59 CZ TYR A 3 2.487 0.780 -7.138 1.00 0.00 C ATOM 60 OH TYR A 3 2.728 1.506 -8.283 1.00 0.00 O ATOM 0 H TYR A 3 2.170 -3.408 -5.417 1.00 0.00 H new ATOM 0 HA TYR A 3 0.985 -3.313 -2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.140 -0.867 -2.874 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.717 -1.614 -3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.091 -1.088 -5.697 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.975 -0.088 -4.256 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.523 0.206 -7.738 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.401 1.201 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 3 2.509 2.448 -8.125 1.00 0.00 H new ATOM 70 N PHE A 4 -0.914 -1.526 -4.113 1.00 0.00 N ATOM 71 CA PHE A 4 -2.274 -1.240 -4.556 1.00 0.00 C ATOM 72 C PHE A 4 -2.711 0.118 -3.991 1.00 0.00 C ATOM 73 O PHE A 4 -1.900 1.036 -3.887 1.00 0.00 O ATOM 74 CB PHE A 4 -3.239 -2.350 -4.108 1.00 0.00 C ATOM 75 CG PHE A 4 -3.526 -2.348 -2.634 1.00 0.00 C ATOM 76 CD1 PHE A 4 -2.501 -2.229 -1.708 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.828 -2.460 -2.175 1.00 0.00 C ATOM 78 CE1 PHE A 4 -2.772 -2.227 -0.352 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.104 -2.459 -0.826 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.076 -2.343 0.090 1.00 0.00 C ATOM 0 H PHE A 4 -0.442 -0.723 -3.697 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.297 -1.203 -5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.178 -2.243 -4.651 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.819 -3.317 -4.385 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.480 -2.137 -2.049 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.637 -2.549 -2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.966 -2.135 0.361 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.124 -2.549 -0.484 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.291 -2.343 1.148 1.00 0.00 H new ATOM 90 N ARG A 5 -3.982 0.243 -3.616 1.00 0.00 N ATOM 91 CA ARG A 5 -4.492 1.489 -3.053 1.00 0.00 C ATOM 92 C ARG A 5 -4.065 1.630 -1.584 1.00 0.00 C ATOM 93 O ARG A 5 -3.040 1.086 -1.171 1.00 0.00 O ATOM 94 CB ARG A 5 -6.026 1.538 -3.157 1.00 0.00 C ATOM 95 CG ARG A 5 -6.615 0.682 -4.272 1.00 0.00 C ATOM 96 CD ARG A 5 -7.703 1.422 -5.039 1.00 0.00 C ATOM 97 NE ARG A 5 -8.540 2.242 -4.161 1.00 0.00 N ATOM 98 CZ ARG A 5 -9.263 3.279 -4.578 1.00 0.00 C ATOM 99 NH1 ARG A 5 -9.261 3.630 -5.858 1.00 0.00 N ATOM 100 NH2 ARG A 5 -9.994 3.968 -3.712 1.00 0.00 N ATOM 0 H ARG A 5 -4.675 -0.501 -3.692 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.072 2.318 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.452 1.216 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.334 2.572 -3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.823 0.386 -4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.028 -0.233 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.243 2.057 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.329 0.701 -5.565 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.571 2.004 -3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.703 3.104 -6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.818 4.426 -6.169 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.002 3.703 -2.727 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.548 4.763 -4.031 1.00 0.00 H new ATOM 114 N VAL A 6 -4.873 2.346 -0.803 1.00 0.00 N ATOM 115 CA VAL A 6 -4.631 2.556 0.615 1.00 0.00 C ATOM 116 C VAL A 6 -3.489 3.517 0.887 1.00 0.00 C ATOM 117 O VAL A 6 -3.075 3.682 2.034 1.00 0.00 O ATOM 118 CB VAL A 6 -4.340 1.242 1.328 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.309 1.431 2.837 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.358 0.184 0.932 1.00 0.00 C ATOM 0 H VAL A 6 -5.721 2.799 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.549 2.997 1.002 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.353 0.900 1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.099 0.476 3.319 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.531 2.148 3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.275 1.804 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.135 -0.748 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.358 0.521 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.312 0.020 -0.145 1.00 0.00 H new ATOM 130 N TYR A 7 -2.985 4.160 -0.143 1.00 0.00 N ATOM 131 CA TYR A 7 -1.911 5.112 0.043 1.00 0.00 C ATOM 132 C TYR A 7 -2.488 6.515 0.160 1.00 0.00 C ATOM 133 O TYR A 7 -2.000 7.340 0.927 1.00 0.00 O ATOM 134 CB TYR A 7 -0.901 5.005 -1.092 1.00 0.00 C ATOM 135 CG TYR A 7 -1.260 5.776 -2.339 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.554 5.767 -2.850 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.290 6.508 -3.013 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.871 6.471 -3.996 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.600 7.211 -4.162 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.890 7.189 -4.650 1.00 0.00 C ATOM 141 OH TYR A 7 -2.202 7.888 -5.793 1.00 0.00 O ATOM 0 H TYR A 7 -3.296 4.044 -1.107 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.379 4.887 0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.066 5.355 -0.732 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.782 3.954 -1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.322 5.201 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.721 6.528 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.881 6.460 -4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.165 7.775 -4.676 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.400 8.340 -6.129 1.00 0.00 H new ATOM 151 N TYR A 8 -3.572 6.739 -0.576 1.00 0.00 N ATOM 152 CA TYR A 8 -4.310 8.002 -0.564 1.00 0.00 C ATOM 153 C TYR A 8 -3.400 9.189 -0.270 1.00 0.00 C ATOM 154 O TYR A 8 -3.080 9.453 0.879 1.00 0.00 O ATOM 155 CB TYR A 8 -5.388 7.893 0.503 1.00 0.00 C ATOM 156 CG TYR A 8 -4.828 7.380 1.811 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.166 8.230 2.684 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.910 6.035 2.143 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.604 7.765 3.846 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.359 5.554 3.315 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.703 6.424 4.166 1.00 0.00 C ATOM 162 OH TYR A 8 -3.142 5.952 5.330 1.00 0.00 O ATOM 0 H TYR A 8 -3.969 6.042 -1.206 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.746 8.176 -1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.845 8.870 0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.177 7.225 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.091 9.280 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.413 5.353 1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.087 8.444 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.440 4.506 3.565 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.303 4.988 5.403 1.00 0.00 H new ATOM 172 N ARG A 9 -2.952 9.895 -1.302 1.00 0.00 N ATOM 173 CA ARG A 9 -2.053 11.029 -1.090 1.00 0.00 C ATOM 174 C ARG A 9 -0.923 10.630 -0.140 1.00 0.00 C ATOM 175 O ARG A 9 -0.310 11.476 0.512 1.00 0.00 O ATOM 176 CB ARG A 9 -2.833 12.223 -0.515 1.00 0.00 C ATOM 177 CG ARG A 9 -2.951 12.237 1.013 1.00 0.00 C ATOM 178 CD ARG A 9 -2.081 13.321 1.631 1.00 0.00 C ATOM 179 NE ARG A 9 -1.128 12.777 2.596 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.018 13.404 2.980 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.281 14.601 2.488 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.794 12.835 3.859 1.00 0.00 N ATOM 0 H ARG A 9 -3.189 9.710 -2.277 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.622 11.322 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.348 13.145 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.835 12.224 -0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.991 12.398 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.659 11.265 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.540 13.844 0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.716 14.057 2.124 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.325 11.861 3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.341 15.045 1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.133 15.077 2.786 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.569 11.917 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.644 13.315 4.153 1.00 0.00 H new ATOM 196 N GLY A 10 -0.675 9.324 -0.056 1.00 0.00 N ATOM 197 CA GLY A 10 0.345 8.812 0.824 1.00 0.00 C ATOM 198 C GLY A 10 1.569 8.355 0.079 1.00 0.00 C ATOM 199 O GLY A 10 2.373 9.172 -0.369 1.00 0.00 O ATOM 0 H GLY A 10 -1.172 8.611 -0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.626 9.585 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.060 7.979 1.398 1.00 0.00 H new ATOM 203 N ILE A 11 1.704 7.040 -0.062 1.00 0.00 N ATOM 204 CA ILE A 11 2.841 6.462 -0.765 1.00 0.00 C ATOM 205 C ILE A 11 2.870 4.927 -0.653 1.00 0.00 C ATOM 206 O ILE A 11 3.741 4.357 -0.024 1.00 0.00 O ATOM 207 CB ILE A 11 4.183 7.088 -0.279 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.274 6.876 -1.324 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.634 6.555 1.077 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.335 5.453 -1.803 1.00 0.00 C ATOM 0 H ILE A 11 1.040 6.356 0.301 1.00 0.00 H new ATOM 0 HA ILE A 11 2.720 6.704 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 11 4.003 8.155 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.094 7.536 -2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.239 7.157 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.574 7.029 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.875 6.778 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.776 5.476 1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.127 5.353 -2.545 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.542 4.794 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.380 5.179 -2.252 1.00 0.00 H new ATOM 222 N TYR A 12 1.914 4.283 -1.319 1.00 0.00 N ATOM 223 CA TYR A 12 1.784 2.813 -1.366 1.00 0.00 C ATOM 224 C TYR A 12 2.308 2.093 -0.130 1.00 0.00 C ATOM 225 O TYR A 12 1.544 1.408 0.550 1.00 0.00 O ATOM 226 CB TYR A 12 2.429 2.281 -2.640 1.00 0.00 C ATOM 227 CG TYR A 12 1.681 2.717 -3.879 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.293 2.672 -3.918 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.354 3.184 -4.999 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.405 3.076 -5.035 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.663 3.592 -6.126 1.00 0.00 C ATOM 232 CZ TYR A 12 0.283 3.537 -6.138 1.00 0.00 C ATOM 233 OH TYR A 12 -0.407 3.942 -7.257 1.00 0.00 O ATOM 0 H TYR A 12 1.192 4.768 -1.852 1.00 0.00 H new ATOM 0 HA TYR A 12 0.716 2.596 -1.375 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.460 2.630 -2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.463 1.192 -2.602 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.249 2.313 -3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.433 3.230 -4.991 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.484 3.032 -5.047 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.200 3.951 -6.992 1.00 0.00 H new ATOM 0 HH TYR A 12 0.227 4.239 -7.943 1.00 0.00 H new ATOM 243 N TYR A 13 3.587 2.262 0.168 1.00 0.00 N ATOM 244 CA TYR A 13 4.206 1.657 1.349 1.00 0.00 C ATOM 245 C TYR A 13 4.818 0.291 1.053 1.00 0.00 C ATOM 246 O TYR A 13 4.978 -0.081 -0.104 1.00 0.00 O ATOM 247 CB TYR A 13 3.209 1.582 2.522 1.00 0.00 C ATOM 248 CG TYR A 13 2.294 2.784 2.563 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.782 4.027 2.201 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.949 2.681 2.910 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.980 5.133 2.178 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.129 3.794 2.889 1.00 0.00 C ATOM 253 CZ TYR A 13 0.648 5.018 2.518 1.00 0.00 C ATOM 254 OH TYR A 13 -0.164 6.127 2.498 1.00 0.00 O ATOM 0 H TYR A 13 4.228 2.820 -0.397 1.00 0.00 H new ATOM 0 HA TYR A 13 5.028 2.310 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.612 0.674 2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.758 1.512 3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.823 4.126 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.543 1.723 3.198 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.387 6.093 1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.912 3.706 3.162 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.656 6.187 3.343 1.00 0.00 H new ATOM 264 N ARG A 14 5.182 -0.428 2.120 1.00 0.00 N ATOM 265 CA ARG A 14 5.810 -1.752 2.017 1.00 0.00 C ATOM 266 C ARG A 14 5.175 -2.611 0.923 1.00 0.00 C ATOM 267 O ARG A 14 4.455 -3.567 1.206 1.00 0.00 O ATOM 268 CB ARG A 14 5.719 -2.477 3.363 1.00 0.00 C ATOM 269 CG ARG A 14 4.295 -2.804 3.784 1.00 0.00 C ATOM 270 CD ARG A 14 4.032 -2.422 5.232 1.00 0.00 C ATOM 271 NE ARG A 14 3.718 -1.001 5.374 1.00 0.00 N ATOM 272 CZ ARG A 14 2.977 -0.497 6.360 1.00 0.00 C ATOM 273 NH1 ARG A 14 2.471 -1.292 7.296 1.00 0.00 N ATOM 274 NH2 ARG A 14 2.744 0.807 6.409 1.00 0.00 N ATOM 0 H ARG A 14 5.050 -0.110 3.080 1.00 0.00 H new ATOM 0 HA ARG A 14 6.855 -1.597 1.747 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.294 -3.401 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.183 -1.859 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.594 -2.277 3.136 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.112 -3.870 3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.205 -3.017 5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.907 -2.662 5.835 1.00 0.00 H new ATOM 0 HE ARG A 14 4.089 -0.356 4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.649 -2.296 7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.905 -0.899 8.048 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.132 1.422 5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.177 1.196 7.163 1.00 0.00 H new ATOM 288 N ARG A 15 5.449 -2.257 -0.329 1.00 0.00 N ATOM 289 CA ARG A 15 4.914 -2.975 -1.485 1.00 0.00 C ATOM 290 C ARG A 15 5.094 -2.138 -2.750 1.00 0.00 C ATOM 291 O ARG A 15 4.875 -0.930 -2.727 1.00 0.00 O ATOM 292 CB ARG A 15 3.427 -3.310 -1.291 1.00 0.00 C ATOM 293 CG ARG A 15 2.627 -2.258 -0.525 1.00 0.00 C ATOM 294 CD ARG A 15 1.760 -2.892 0.553 1.00 0.00 C ATOM 295 NE ARG A 15 0.509 -3.420 0.012 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.244 -4.327 0.635 1.00 0.00 C ATOM 297 NH1 ARG A 15 0.122 -4.801 1.818 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.365 -4.756 0.073 1.00 0.00 N ATOM 0 H ARG A 15 6.046 -1.467 -0.572 1.00 0.00 H new ATOM 0 HA ARG A 15 5.465 -3.910 -1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.970 -3.451 -2.271 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.349 -4.260 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.310 -1.541 -0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.997 -1.702 -1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.314 -3.697 1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.538 -2.151 1.321 1.00 0.00 H new ATOM 0 HE ARG A 15 0.194 -3.075 -0.895 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.983 -4.472 2.255 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.457 -5.495 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.651 -4.392 -0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.941 -5.450 0.549 1.00 0.00 H new ATOM 312 N TYR A 16 5.509 -2.783 -3.847 1.00 0.00 N ATOM 313 CA TYR A 16 5.733 -2.097 -5.110 1.00 0.00 C ATOM 314 C TYR A 16 6.250 -3.071 -6.169 1.00 0.00 C ATOM 315 O TYR A 16 6.225 -4.286 -5.971 1.00 0.00 O ATOM 316 CB TYR A 16 6.736 -0.960 -4.898 1.00 0.00 C ATOM 317 CG TYR A 16 8.184 -1.386 -5.007 1.00 0.00 C ATOM 318 CD1 TYR A 16 8.580 -2.659 -4.624 1.00 0.00 C ATOM 319 CD2 TYR A 16 9.152 -0.520 -5.502 1.00 0.00 C ATOM 320 CE1 TYR A 16 9.891 -3.060 -4.727 1.00 0.00 C ATOM 321 CE2 TYR A 16 10.472 -0.915 -5.608 1.00 0.00 C ATOM 322 CZ TYR A 16 10.837 -2.186 -5.219 1.00 0.00 C ATOM 323 OH TYR A 16 12.151 -2.585 -5.323 1.00 0.00 O ATOM 0 H TYR A 16 5.695 -3.785 -3.877 1.00 0.00 H new ATOM 0 HA TYR A 16 4.788 -1.685 -5.464 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.542 -0.177 -5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.570 -0.522 -3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.844 -3.349 -4.237 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.868 0.476 -5.808 1.00 0.00 H new ATOM 0 HE1 TYR A 16 10.179 -4.056 -4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.214 -0.231 -5.994 1.00 0.00 H new ATOM 0 HH TYR A 16 12.688 -1.851 -5.689 1.00 0.00 H new ATOM 333 N ARG A 17 6.739 -2.524 -7.279 1.00 0.00 N ATOM 334 CA ARG A 17 7.284 -3.335 -8.364 1.00 0.00 C ATOM 335 C ARG A 17 6.254 -4.349 -8.873 1.00 0.00 C ATOM 336 O ARG A 17 5.295 -4.647 -8.132 1.00 0.00 O ATOM 337 CB ARG A 17 8.580 -4.030 -7.894 1.00 0.00 C ATOM 338 CG ARG A 17 8.667 -5.520 -8.198 1.00 0.00 C ATOM 339 CD ARG A 17 7.976 -6.344 -7.123 1.00 0.00 C ATOM 340 NE ARG A 17 8.480 -6.027 -5.789 1.00 0.00 N ATOM 341 CZ ARG A 17 7.877 -6.392 -4.661 1.00 0.00 C ATOM 342 NH1 ARG A 17 6.749 -7.089 -4.699 1.00 0.00 N ATOM 343 NH2 ARG A 17 8.403 -6.058 -3.491 1.00 0.00 N ATOM 344 OXT ARG A 17 6.412 -4.827 -10.016 1.00 0.00 O ATOM 0 H ARG A 17 6.769 -1.519 -7.451 1.00 0.00 H new ATOM 0 HA ARG A 17 7.526 -2.682 -9.203 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.430 -3.531 -8.360 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.678 -3.889 -6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.209 -5.723 -9.166 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.713 -5.818 -8.272 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.902 -6.161 -7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.126 -7.405 -7.326 1.00 0.00 H new ATOM 0 HE ARG A 17 9.347 -5.494 -5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.339 -7.348 -5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.291 -7.366 -3.831 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.270 -5.521 -3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.941 -6.338 -2.626 1.00 0.00 H new TER 358 ARG A 17