USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ -122:sc= 0.0967 (180deg=-0.0122) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 172:sc= -0.055 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0927 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -3.12! USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0234 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.919 -12.078 2.759 1.00 0.00 N ATOM 2 CA LYS A 1 -5.230 -11.597 1.533 1.00 0.00 C ATOM 3 C LYS A 1 -4.546 -10.256 1.774 1.00 0.00 C ATOM 4 O LYS A 1 -4.545 -9.740 2.892 1.00 0.00 O ATOM 5 CB LYS A 1 -6.266 -11.470 0.414 1.00 0.00 C ATOM 6 CG LYS A 1 -6.710 -12.806 -0.158 1.00 0.00 C ATOM 7 CD LYS A 1 -5.529 -13.613 -0.675 1.00 0.00 C ATOM 8 CE LYS A 1 -5.113 -14.689 0.316 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.689 -15.085 0.141 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.544 -13.011 3.025 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.756 -11.405 3.535 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.940 -12.155 2.576 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.456 -12.311 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.138 -10.940 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.849 -10.861 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.233 -13.376 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.419 -12.638 -0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.791 -14.075 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.687 -12.947 -0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.266 -14.325 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.751 -15.564 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.445 -15.820 0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.547 -15.456 -0.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.078 -14.256 0.286 1.00 0.00 H new ATOM 25 N TRP A 2 -3.963 -9.696 0.719 1.00 0.00 N ATOM 26 CA TRP A 2 -3.275 -8.414 0.816 1.00 0.00 C ATOM 27 C TRP A 2 -4.272 -7.287 1.095 1.00 0.00 C ATOM 28 O TRP A 2 -5.389 -7.537 1.553 1.00 0.00 O ATOM 29 CB TRP A 2 -2.485 -8.144 -0.474 1.00 0.00 C ATOM 30 CG TRP A 2 -3.250 -7.386 -1.508 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.513 -7.647 -1.936 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.800 -6.241 -2.237 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.881 -6.737 -2.888 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.847 -5.861 -3.094 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.614 -5.501 -2.249 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.747 -4.772 -3.956 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.514 -4.420 -3.105 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.575 -4.064 -3.948 1.00 0.00 C ATOM 0 H TRP A 2 -3.953 -10.110 -0.213 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.574 -8.452 1.649 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.582 -7.587 -0.225 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.166 -9.096 -0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.134 -8.454 -1.577 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.781 -6.714 -3.368 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.792 -5.769 -1.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.564 -4.496 -4.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.603 -3.840 -3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.466 -3.214 -4.605 1.00 0.00 H new ATOM 49 N TYR A 3 -3.870 -6.048 0.818 1.00 0.00 N ATOM 50 CA TYR A 3 -4.742 -4.898 1.043 1.00 0.00 C ATOM 51 C TYR A 3 -5.104 -4.198 -0.275 1.00 0.00 C ATOM 52 O TYR A 3 -5.884 -4.730 -1.066 1.00 0.00 O ATOM 53 CB TYR A 3 -4.105 -3.920 2.042 1.00 0.00 C ATOM 54 CG TYR A 3 -2.617 -3.699 1.851 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.030 -3.787 0.595 1.00 0.00 C ATOM 56 CD2 TYR A 3 -1.803 -3.393 2.933 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.674 -3.581 0.424 1.00 0.00 C ATOM 58 CE2 TYR A 3 -0.446 -3.183 2.770 1.00 0.00 C ATOM 59 CZ TYR A 3 0.113 -3.280 1.514 1.00 0.00 C ATOM 60 OH TYR A 3 1.463 -3.072 1.347 1.00 0.00 O ATOM 0 H TYR A 3 -2.952 -5.816 0.440 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.672 -5.264 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.614 -2.959 1.964 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.277 -4.291 3.052 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.644 -4.020 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.237 -3.318 3.919 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.234 -3.656 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.173 -2.944 3.622 1.00 0.00 H new ATOM 0 HH TYR A 3 1.850 -2.745 2.186 1.00 0.00 H new ATOM 70 N PHE A 4 -4.566 -2.999 -0.502 1.00 0.00 N ATOM 71 CA PHE A 4 -4.871 -2.239 -1.706 1.00 0.00 C ATOM 72 C PHE A 4 -3.876 -1.089 -1.882 1.00 0.00 C ATOM 73 O PHE A 4 -2.727 -1.190 -1.453 1.00 0.00 O ATOM 74 CB PHE A 4 -6.279 -1.687 -1.566 1.00 0.00 C ATOM 75 CG PHE A 4 -6.426 -0.859 -0.327 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.528 -1.462 0.914 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.465 0.519 -0.401 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.669 -0.702 2.059 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.609 1.287 0.734 1.00 0.00 C ATOM 80 CZ PHE A 4 -6.714 0.676 1.970 1.00 0.00 C ATOM 0 H PHE A 4 -3.917 -2.537 0.135 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.797 -2.884 -2.581 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.522 -1.082 -2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.992 -2.511 -1.541 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.497 -2.539 0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.381 1.002 -1.363 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.744 -1.184 3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.640 2.364 0.658 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.831 1.273 2.862 1.00 0.00 H new ATOM 90 N ARG A 5 -4.324 0.015 -2.491 1.00 0.00 N ATOM 91 CA ARG A 5 -3.454 1.174 -2.677 1.00 0.00 C ATOM 92 C ARG A 5 -2.983 1.670 -1.331 1.00 0.00 C ATOM 93 O ARG A 5 -1.789 1.682 -1.043 1.00 0.00 O ATOM 94 CB ARG A 5 -4.158 2.325 -3.417 1.00 0.00 C ATOM 95 CG ARG A 5 -5.438 1.924 -4.136 1.00 0.00 C ATOM 96 CD ARG A 5 -5.917 3.015 -5.079 1.00 0.00 C ATOM 97 NE ARG A 5 -7.217 3.552 -4.681 1.00 0.00 N ATOM 98 CZ ARG A 5 -8.372 2.924 -4.889 1.00 0.00 C ATOM 99 NH1 ARG A 5 -8.395 1.742 -5.491 1.00 0.00 N ATOM 100 NH2 ARG A 5 -9.509 3.481 -4.493 1.00 0.00 N ATOM 0 H ARG A 5 -5.269 0.127 -2.857 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.611 0.852 -3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.390 3.113 -2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.466 2.750 -4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.268 1.006 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.215 1.709 -3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.184 3.821 -5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.984 2.616 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.240 4.460 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.524 1.309 -5.798 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.284 1.266 -5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.498 4.390 -4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.395 3.001 -4.652 1.00 0.00 H new ATOM 114 N VAL A 6 -3.938 2.086 -0.512 1.00 0.00 N ATOM 115 CA VAL A 6 -3.622 2.594 0.814 1.00 0.00 C ATOM 116 C VAL A 6 -2.730 3.820 0.666 1.00 0.00 C ATOM 117 O VAL A 6 -1.942 4.167 1.544 1.00 0.00 O ATOM 118 CB VAL A 6 -2.889 1.510 1.603 1.00 0.00 C ATOM 119 CG1 VAL A 6 -2.322 2.040 2.915 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.794 0.319 1.849 1.00 0.00 C ATOM 0 H VAL A 6 -4.932 2.082 -0.741 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.535 2.867 1.344 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.044 1.185 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.810 1.235 3.442 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.616 2.844 2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.134 2.420 3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.251 -0.440 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.668 0.637 2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.115 -0.098 0.894 1.00 0.00 H new ATOM 130 N TYR A 7 -2.846 4.433 -0.496 1.00 0.00 N ATOM 131 CA TYR A 7 -2.052 5.581 -0.861 1.00 0.00 C ATOM 132 C TYR A 7 -2.787 6.883 -0.611 1.00 0.00 C ATOM 133 O TYR A 7 -2.479 7.607 0.330 1.00 0.00 O ATOM 134 CB TYR A 7 -1.698 5.426 -2.337 1.00 0.00 C ATOM 135 CG TYR A 7 -0.865 6.542 -2.944 1.00 0.00 C ATOM 136 CD1 TYR A 7 -1.009 7.876 -2.558 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.073 6.247 -3.923 1.00 0.00 C ATOM 138 CE1 TYR A 7 -0.240 8.870 -3.131 1.00 0.00 C ATOM 139 CE2 TYR A 7 0.844 7.238 -4.499 1.00 0.00 C ATOM 140 CZ TYR A 7 0.685 8.548 -4.100 1.00 0.00 C ATOM 141 OH TYR A 7 1.452 9.535 -4.672 1.00 0.00 O ATOM 0 H TYR A 7 -3.503 4.141 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.153 5.624 -0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.159 4.487 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.624 5.341 -2.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.733 8.135 -1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.203 5.223 -4.241 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.363 9.897 -2.820 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.569 6.987 -5.259 1.00 0.00 H new ATOM 0 HH TYR A 7 2.054 9.138 -5.336 1.00 0.00 H new ATOM 151 N TYR A 8 -3.722 7.189 -1.494 1.00 0.00 N ATOM 152 CA TYR A 8 -4.495 8.431 -1.422 1.00 0.00 C ATOM 153 C TYR A 8 -3.554 9.632 -1.438 1.00 0.00 C ATOM 154 O TYR A 8 -3.229 10.173 -2.494 1.00 0.00 O ATOM 155 CB TYR A 8 -5.395 8.481 -0.176 1.00 0.00 C ATOM 156 CG TYR A 8 -5.074 7.457 0.894 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.468 6.132 0.761 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.363 7.818 2.035 1.00 0.00 C ATOM 159 CE1 TYR A 8 -5.165 5.199 1.733 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.055 6.890 3.010 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.459 5.581 2.854 1.00 0.00 C ATOM 162 OH TYR A 8 -4.154 4.652 3.822 1.00 0.00 O ATOM 0 H TYR A 8 -3.971 6.590 -2.281 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.146 8.464 -2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.325 9.476 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.430 8.343 -0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.020 5.827 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.046 8.843 2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.480 4.173 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.502 7.187 3.888 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.653 5.085 4.544 1.00 0.00 H new ATOM 172 N ARG A 9 -3.098 10.012 -0.257 1.00 0.00 N ATOM 173 CA ARG A 9 -2.162 11.113 -0.097 1.00 0.00 C ATOM 174 C ARG A 9 -0.924 10.605 0.636 1.00 0.00 C ATOM 175 O ARG A 9 -0.199 11.370 1.274 1.00 0.00 O ATOM 176 CB ARG A 9 -2.808 12.257 0.687 1.00 0.00 C ATOM 177 CG ARG A 9 -3.386 11.826 2.026 1.00 0.00 C ATOM 178 CD ARG A 9 -4.351 12.865 2.576 1.00 0.00 C ATOM 179 NE ARG A 9 -5.440 12.253 3.333 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.306 11.769 4.566 1.00 0.00 C ATOM 181 NH1 ARG A 9 -4.131 11.825 5.183 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.347 11.227 5.184 1.00 0.00 N ATOM 0 H ARG A 9 -3.366 9.565 0.620 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.879 11.494 -1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.065 13.036 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.601 12.698 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.902 10.873 1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.577 11.666 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.809 13.560 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.764 13.448 1.753 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.357 12.193 2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.327 12.240 4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.033 11.453 6.128 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.251 11.181 4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.243 10.856 6.129 1.00 0.00 H new ATOM 196 N GLY A 10 -0.709 9.294 0.541 1.00 0.00 N ATOM 197 CA GLY A 10 0.413 8.659 1.195 1.00 0.00 C ATOM 198 C GLY A 10 1.458 8.166 0.211 1.00 0.00 C ATOM 199 O GLY A 10 2.321 8.940 -0.198 1.00 0.00 O ATOM 0 H GLY A 10 -1.305 8.656 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.874 9.365 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.054 7.819 1.790 1.00 0.00 H new ATOM 203 N ILE A 11 1.371 6.878 -0.177 1.00 0.00 N ATOM 204 CA ILE A 11 2.313 6.274 -1.127 1.00 0.00 C ATOM 205 C ILE A 11 2.411 4.738 -0.967 1.00 0.00 C ATOM 206 O ILE A 11 3.472 4.196 -0.697 1.00 0.00 O ATOM 207 CB ILE A 11 3.723 6.924 -1.032 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.510 6.680 -2.316 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.515 6.455 0.183 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.751 5.220 -2.580 1.00 0.00 C ATOM 0 H ILE A 11 0.652 6.237 0.158 1.00 0.00 H new ATOM 0 HA ILE A 11 1.911 6.474 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 11 3.567 7.995 -0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.968 7.113 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.468 7.197 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.489 6.944 0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.971 6.710 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.652 5.375 0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.315 5.106 -3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.318 4.790 -1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.795 4.704 -2.672 1.00 0.00 H new ATOM 222 N TYR A 12 1.297 4.043 -1.184 1.00 0.00 N ATOM 223 CA TYR A 12 1.245 2.569 -1.111 1.00 0.00 C ATOM 224 C TYR A 12 1.992 1.977 0.072 1.00 0.00 C ATOM 225 O TYR A 12 1.375 1.473 1.010 1.00 0.00 O ATOM 226 CB TYR A 12 1.778 1.950 -2.406 1.00 0.00 C ATOM 227 CG TYR A 12 0.705 1.672 -3.431 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.086 2.697 -3.918 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.484 0.387 -3.911 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.072 2.458 -4.855 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.499 0.136 -4.849 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.276 1.175 -5.318 1.00 0.00 C ATOM 233 OH TYR A 12 -2.255 0.931 -6.252 1.00 0.00 O ATOM 0 H TYR A 12 0.403 4.476 -1.415 1.00 0.00 H new ATOM 0 HA TYR A 12 0.192 2.323 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.519 2.621 -2.841 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.292 1.018 -2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.070 3.703 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.090 -0.429 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.680 3.271 -5.223 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.658 -0.868 -5.213 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.267 -0.024 -6.472 1.00 0.00 H new ATOM 243 N TYR A 13 3.311 2.019 0.001 1.00 0.00 N ATOM 244 CA TYR A 13 4.188 1.487 1.041 1.00 0.00 C ATOM 245 C TYR A 13 4.546 0.029 0.764 1.00 0.00 C ATOM 246 O TYR A 13 4.267 -0.492 -0.315 1.00 0.00 O ATOM 247 CB TYR A 13 3.584 1.623 2.449 1.00 0.00 C ATOM 248 CG TYR A 13 2.723 2.845 2.595 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.044 4.001 1.911 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.568 2.828 3.358 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.252 5.108 1.979 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.762 3.943 3.443 1.00 0.00 C ATOM 253 CZ TYR A 13 1.107 5.083 2.750 1.00 0.00 C ATOM 254 OH TYR A 13 0.304 6.194 2.828 1.00 0.00 O ATOM 0 H TYR A 13 3.813 2.427 -0.787 1.00 0.00 H new ATOM 0 HA TYR A 13 5.096 2.089 1.015 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.990 0.737 2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.389 1.661 3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.941 4.028 1.310 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.295 1.930 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.519 6.000 1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.133 3.923 4.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.460 6.005 3.412 1.00 0.00 H new ATOM 264 N ARG A 14 5.161 -0.623 1.744 1.00 0.00 N ATOM 265 CA ARG A 14 5.552 -2.021 1.603 1.00 0.00 C ATOM 266 C ARG A 14 4.409 -2.945 2.015 1.00 0.00 C ATOM 267 O ARG A 14 3.461 -2.517 2.673 1.00 0.00 O ATOM 268 CB ARG A 14 6.795 -2.314 2.447 1.00 0.00 C ATOM 269 CG ARG A 14 7.612 -3.492 1.939 1.00 0.00 C ATOM 270 CD ARG A 14 8.006 -3.313 0.480 1.00 0.00 C ATOM 271 NE ARG A 14 7.285 -4.235 -0.396 1.00 0.00 N ATOM 272 CZ ARG A 14 7.154 -4.058 -1.710 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.693 -2.999 -2.302 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.483 -4.943 -2.433 1.00 0.00 N ATOM 0 H ARG A 14 5.400 -0.207 2.644 1.00 0.00 H new ATOM 0 HA ARG A 14 5.786 -2.206 0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.427 -1.426 2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.488 -2.511 3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.509 -3.603 2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.036 -4.410 2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.804 -2.287 0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.079 -3.473 0.371 1.00 0.00 H new ATOM 0 HE ARG A 14 6.858 -5.061 0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.211 -2.315 -1.750 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.589 -2.869 -3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.067 -5.759 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.382 -4.808 -3.439 1.00 0.00 H new ATOM 288 N ARG A 15 4.505 -4.213 1.622 1.00 0.00 N ATOM 289 CA ARG A 15 3.478 -5.201 1.947 1.00 0.00 C ATOM 290 C ARG A 15 3.070 -5.115 3.417 1.00 0.00 C ATOM 291 O ARG A 15 3.863 -4.713 4.268 1.00 0.00 O ATOM 292 CB ARG A 15 3.975 -6.612 1.623 1.00 0.00 C ATOM 293 CG ARG A 15 5.143 -7.062 2.489 1.00 0.00 C ATOM 294 CD ARG A 15 4.750 -8.204 3.415 1.00 0.00 C ATOM 295 NE ARG A 15 4.825 -9.503 2.749 1.00 0.00 N ATOM 296 CZ ARG A 15 3.771 -10.158 2.261 1.00 0.00 C ATOM 297 NH1 ARG A 15 2.550 -9.646 2.359 1.00 0.00 N ATOM 298 NH2 ARG A 15 3.940 -11.335 1.674 1.00 0.00 N ATOM 0 H ARG A 15 5.285 -4.581 1.077 1.00 0.00 H new ATOM 0 HA ARG A 15 2.601 -4.982 1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.151 -7.315 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.274 -6.651 0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.968 -7.378 1.851 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.502 -6.220 3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.405 -8.205 4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.736 -8.042 3.779 1.00 0.00 H new ATOM 0 HE ARG A 15 5.743 -9.937 2.651 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.411 -8.742 2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.751 -10.156 1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.874 -11.737 1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.136 -11.838 1.300 1.00 0.00 H new ATOM 312 N TYR A 16 1.826 -5.489 3.705 1.00 0.00 N ATOM 313 CA TYR A 16 1.310 -5.448 5.068 1.00 0.00 C ATOM 314 C TYR A 16 2.007 -6.488 5.947 1.00 0.00 C ATOM 315 O TYR A 16 3.092 -6.966 5.615 1.00 0.00 O ATOM 316 CB TYR A 16 -0.211 -5.671 5.062 1.00 0.00 C ATOM 317 CG TYR A 16 -0.629 -7.128 5.074 1.00 0.00 C ATOM 318 CD1 TYR A 16 0.142 -8.101 4.452 1.00 0.00 C ATOM 319 CD2 TYR A 16 -1.796 -7.528 5.715 1.00 0.00 C ATOM 320 CE1 TYR A 16 -0.234 -9.428 4.467 1.00 0.00 C ATOM 321 CE2 TYR A 16 -2.180 -8.857 5.734 1.00 0.00 C ATOM 322 CZ TYR A 16 -1.394 -9.801 5.110 1.00 0.00 C ATOM 323 OH TYR A 16 -1.771 -11.125 5.128 1.00 0.00 O ATOM 0 H TYR A 16 1.157 -5.824 3.011 1.00 0.00 H new ATOM 0 HA TYR A 16 1.518 -4.464 5.488 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.642 -5.174 5.931 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.633 -5.192 4.179 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.053 -7.814 3.947 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.413 -6.790 6.206 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.378 -10.171 3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.090 -9.153 6.235 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.611 -11.219 5.623 1.00 0.00 H new ATOM 333 N ARG A 17 1.373 -6.841 7.062 1.00 0.00 N ATOM 334 CA ARG A 17 1.926 -7.831 7.978 1.00 0.00 C ATOM 335 C ARG A 17 3.353 -7.471 8.383 1.00 0.00 C ATOM 336 O ARG A 17 4.289 -7.849 7.646 1.00 0.00 O ATOM 337 CB ARG A 17 1.894 -9.221 7.335 1.00 0.00 C ATOM 338 CG ARG A 17 1.207 -10.271 8.196 1.00 0.00 C ATOM 339 CD ARG A 17 0.516 -11.325 7.346 1.00 0.00 C ATOM 340 NE ARG A 17 0.759 -12.676 7.845 1.00 0.00 N ATOM 341 CZ ARG A 17 1.956 -13.255 7.865 1.00 0.00 C ATOM 342 NH1 ARG A 17 3.023 -12.605 7.413 1.00 0.00 N ATOM 343 NH2 ARG A 17 2.090 -14.486 8.338 1.00 0.00 N ATOM 344 OXT ARG A 17 3.523 -6.813 9.431 1.00 0.00 O ATOM 0 H ARG A 17 0.475 -6.455 7.352 1.00 0.00 H new ATOM 0 HA ARG A 17 1.311 -7.840 8.878 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.381 -9.157 6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.915 -9.542 7.130 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.942 -10.749 8.844 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.476 -9.789 8.845 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.557 -11.132 7.330 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.869 -11.250 6.317 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.037 -13.207 8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.926 -11.657 7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.939 -13.054 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.275 -14.990 8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.008 -14.929 8.353 1.00 0.00 H new TER 358 ARG A 17