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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= 0.466 (180deg=0.0279) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= -0.0503 USER MOD Single : A 12 TYR OH : rot 87:sc= 1.9 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.902 USER MOD Single : A 16 TYR OH : rot 15:sc= -1.81 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.701 -5.412 10.277 1.00 0.00 N ATOM 2 CA LYS A 1 -6.987 -4.778 8.964 1.00 0.00 C ATOM 3 C LYS A 1 -5.808 -3.935 8.490 1.00 0.00 C ATOM 4 O LYS A 1 -5.570 -2.839 9.000 1.00 0.00 O ATOM 5 CB LYS A 1 -8.236 -3.906 9.105 1.00 0.00 C ATOM 6 CG LYS A 1 -9.093 -3.864 7.850 1.00 0.00 C ATOM 7 CD LYS A 1 -8.375 -3.163 6.708 1.00 0.00 C ATOM 8 CE LYS A 1 -8.156 -1.690 7.007 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.698 -0.940 5.806 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.520 -5.979 10.574 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.867 -6.027 10.191 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.515 -4.674 10.986 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.154 -5.557 8.220 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.838 -4.279 9.934 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.933 -2.891 9.362 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.351 -4.880 7.550 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.029 -3.348 8.064 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.414 -3.646 6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.958 -3.267 5.793 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.084 -1.253 7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.418 -1.587 7.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.016 0.048 5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.660 -0.967 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.098 -1.377 4.951 1.00 0.00 H new ATOM 25 N TRP A 2 -5.072 -4.453 7.511 1.00 0.00 N ATOM 26 CA TRP A 2 -3.920 -3.754 6.966 1.00 0.00 C ATOM 27 C TRP A 2 -4.340 -2.435 6.308 1.00 0.00 C ATOM 28 O TRP A 2 -5.262 -1.768 6.781 1.00 0.00 O ATOM 29 CB TRP A 2 -3.216 -4.662 5.963 1.00 0.00 C ATOM 30 CG TRP A 2 -4.036 -4.955 4.755 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.345 -4.643 4.554 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.596 -5.630 3.582 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.744 -5.084 3.319 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.686 -5.695 2.701 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.379 -6.181 3.197 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.593 -6.295 1.448 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.283 -6.777 1.955 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.385 -6.830 1.092 1.00 0.00 C ATOM 0 H TRP A 2 -5.257 -5.359 7.079 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.232 -3.509 7.775 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.281 -4.194 5.654 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.956 -5.600 6.453 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.975 -4.125 5.262 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.678 -4.975 2.924 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.525 -6.144 3.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.442 -6.337 0.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.343 -7.209 1.644 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.279 -7.302 0.127 1.00 0.00 H new ATOM 49 N TYR A 3 -3.658 -2.052 5.227 1.00 0.00 N ATOM 50 CA TYR A 3 -3.969 -0.806 4.533 1.00 0.00 C ATOM 51 C TYR A 3 -3.744 -0.918 3.022 1.00 0.00 C ATOM 52 O TYR A 3 -3.809 0.088 2.317 1.00 0.00 O ATOM 53 CB TYR A 3 -3.109 0.328 5.091 1.00 0.00 C ATOM 54 CG TYR A 3 -1.642 -0.028 5.203 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.097 -1.064 4.454 1.00 0.00 C ATOM 56 CD2 TYR A 3 -0.804 0.671 6.060 1.00 0.00 C ATOM 57 CE1 TYR A 3 0.239 -1.394 4.557 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.535 0.349 6.168 1.00 0.00 C ATOM 59 CZ TYR A 3 1.052 -0.685 5.415 1.00 0.00 C ATOM 60 OH TYR A 3 2.385 -1.010 5.521 1.00 0.00 O ATOM 0 H TYR A 3 -2.891 -2.585 4.817 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.025 -0.594 4.700 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.215 1.203 4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.484 0.607 6.076 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.730 -1.621 3.779 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.205 1.480 6.652 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.645 -2.203 3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.174 0.904 6.839 1.00 0.00 H new ATOM 0 HH TYR A 3 2.817 -0.413 6.168 1.00 0.00 H new ATOM 70 N PHE A 4 -3.487 -2.142 2.531 1.00 0.00 N ATOM 71 CA PHE A 4 -3.256 -2.396 1.099 1.00 0.00 C ATOM 72 C PHE A 4 -2.796 -1.133 0.355 1.00 0.00 C ATOM 73 O PHE A 4 -1.976 -0.375 0.875 1.00 0.00 O ATOM 74 CB PHE A 4 -4.515 -2.999 0.459 1.00 0.00 C ATOM 75 CG PHE A 4 -5.702 -2.074 0.396 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.161 -1.418 1.525 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.374 -1.881 -0.802 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.265 -0.588 1.464 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.475 -1.049 -0.872 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.921 -0.402 0.264 1.00 0.00 C ATOM 0 H PHE A 4 -3.434 -2.979 3.112 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.444 -3.118 1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.271 -3.322 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.797 -3.891 1.019 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.650 -1.556 2.466 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.032 -2.388 -1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.614 -0.086 2.354 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.986 -0.905 -1.813 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.782 0.248 0.213 1.00 0.00 H new ATOM 90 N ARG A 5 -3.308 -0.902 -0.855 1.00 0.00 N ATOM 91 CA ARG A 5 -2.919 0.278 -1.619 1.00 0.00 C ATOM 92 C ARG A 5 -3.205 1.541 -0.825 1.00 0.00 C ATOM 93 O ARG A 5 -2.306 2.122 -0.221 1.00 0.00 O ATOM 94 CB ARG A 5 -3.651 0.332 -2.964 1.00 0.00 C ATOM 95 CG ARG A 5 -3.193 -0.726 -3.954 1.00 0.00 C ATOM 96 CD ARG A 5 -1.689 -0.678 -4.174 1.00 0.00 C ATOM 97 NE ARG A 5 -1.250 -1.654 -5.170 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.215 -2.967 -4.954 1.00 0.00 C ATOM 99 NH1 ARG A 5 -1.588 -3.464 -3.781 1.00 0.00 N ATOM 100 NH2 ARG A 5 -0.804 -3.786 -5.912 1.00 0.00 N ATOM 0 H ARG A 5 -3.984 -1.509 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.848 0.212 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.721 0.215 -2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.506 1.317 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.476 -1.713 -3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.705 -0.580 -4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.401 0.323 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.178 -0.868 -3.230 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.953 -1.309 -6.083 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.904 -2.839 -3.039 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.559 -4.471 -3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.514 -3.410 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.777 -4.792 -5.746 1.00 0.00 H new ATOM 114 N VAL A 6 -4.466 1.948 -0.833 1.00 0.00 N ATOM 115 CA VAL A 6 -4.902 3.141 -0.123 1.00 0.00 C ATOM 116 C VAL A 6 -4.120 4.353 -0.587 1.00 0.00 C ATOM 117 O VAL A 6 -4.642 5.191 -1.315 1.00 0.00 O ATOM 118 CB VAL A 6 -4.758 2.976 1.405 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.923 4.307 2.126 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.765 1.963 1.918 1.00 0.00 C ATOM 0 H VAL A 6 -5.213 1.463 -1.330 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.958 3.288 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.752 2.611 1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.816 4.155 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.160 5.005 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.911 4.715 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.655 1.854 2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.774 2.305 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.590 1.001 1.437 1.00 0.00 H new ATOM 130 N TYR A 7 -2.867 4.407 -0.174 1.00 0.00 N ATOM 131 CA TYR A 7 -1.950 5.484 -0.535 1.00 0.00 C ATOM 132 C TYR A 7 -2.616 6.858 -0.516 1.00 0.00 C ATOM 133 O TYR A 7 -2.222 7.725 0.248 1.00 0.00 O ATOM 134 CB TYR A 7 -1.356 5.198 -1.910 1.00 0.00 C ATOM 135 CG TYR A 7 -1.603 6.278 -2.936 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.761 6.269 -3.708 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.678 7.293 -3.141 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.988 7.248 -4.655 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.896 8.270 -4.091 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.050 8.244 -4.848 1.00 0.00 C ATOM 141 OH TYR A 7 -2.269 9.218 -5.796 1.00 0.00 O ATOM 0 H TYR A 7 -2.448 3.698 0.429 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.161 5.514 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.281 5.054 -1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.768 4.260 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.491 5.486 -3.565 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.225 7.318 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.894 7.235 -5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.166 9.052 -4.242 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.514 9.843 -5.804 1.00 0.00 H new ATOM 151 N TYR A 8 -3.622 7.033 -1.368 1.00 0.00 N ATOM 152 CA TYR A 8 -4.363 8.279 -1.489 1.00 0.00 C ATOM 153 C TYR A 8 -3.446 9.496 -1.397 1.00 0.00 C ATOM 154 O TYR A 8 -3.056 10.064 -2.417 1.00 0.00 O ATOM 155 CB TYR A 8 -5.515 8.286 -0.484 1.00 0.00 C ATOM 156 CG TYR A 8 -5.141 8.383 0.992 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.388 7.394 1.628 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.572 9.460 1.757 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.078 7.481 2.969 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.259 9.555 3.101 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.513 8.563 3.702 1.00 0.00 C ATOM 162 OH TYR A 8 -4.205 8.653 5.040 1.00 0.00 O ATOM 0 H TYR A 8 -3.948 6.302 -2.001 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.805 8.347 -2.483 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.170 9.124 -0.724 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.097 7.375 -0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.042 6.544 1.059 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.162 10.237 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.496 6.704 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.598 10.403 3.678 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.350 8.206 5.210 1.00 0.00 H new ATOM 172 N ARG A 9 -3.059 9.855 -0.196 1.00 0.00 N ATOM 173 CA ARG A 9 -2.137 10.955 0.014 1.00 0.00 C ATOM 174 C ARG A 9 -1.008 10.451 0.891 1.00 0.00 C ATOM 175 O ARG A 9 -0.533 11.133 1.800 1.00 0.00 O ATOM 176 CB ARG A 9 -2.838 12.151 0.662 1.00 0.00 C ATOM 177 CG ARG A 9 -3.398 11.850 2.042 1.00 0.00 C ATOM 178 CD ARG A 9 -3.149 12.997 3.008 1.00 0.00 C ATOM 179 NE ARG A 9 -3.981 12.895 4.204 1.00 0.00 N ATOM 180 CZ ARG A 9 -3.775 12.010 5.177 1.00 0.00 C ATOM 181 NH1 ARG A 9 -2.764 11.152 5.102 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.582 11.983 6.229 1.00 0.00 N ATOM 0 H ARG A 9 -3.370 9.398 0.661 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.747 11.300 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.133 12.979 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.649 12.482 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.469 11.662 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.941 10.940 2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.098 13.006 3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.350 13.944 2.506 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.766 13.540 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.140 11.169 4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.612 10.477 5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.360 12.640 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.425 11.305 6.975 1.00 0.00 H new ATOM 196 N GLY A 10 -0.617 9.218 0.604 1.00 0.00 N ATOM 197 CA GLY A 10 0.418 8.550 1.341 1.00 0.00 C ATOM 198 C GLY A 10 1.645 8.295 0.494 1.00 0.00 C ATOM 199 O GLY A 10 2.395 9.219 0.178 1.00 0.00 O ATOM 0 H GLY A 10 -1.017 8.660 -0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.694 9.153 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.037 7.602 1.722 1.00 0.00 H new ATOM 203 N ILE A 11 1.835 7.038 0.114 1.00 0.00 N ATOM 204 CA ILE A 11 2.963 6.639 -0.713 1.00 0.00 C ATOM 205 C ILE A 11 2.962 5.133 -0.915 1.00 0.00 C ATOM 206 O ILE A 11 3.805 4.418 -0.377 1.00 0.00 O ATOM 207 CB ILE A 11 4.312 7.092 -0.101 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.407 7.192 -1.180 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.753 6.180 1.037 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.060 6.524 -2.500 1.00 0.00 C ATOM 0 H ILE A 11 1.214 6.271 0.370 1.00 0.00 H new ATOM 0 HA ILE A 11 2.853 7.132 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 11 4.156 8.086 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.620 8.245 -1.366 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.322 6.745 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.703 6.532 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.000 6.191 1.825 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.872 5.163 0.663 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.888 6.645 -3.198 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.878 5.462 -2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.164 6.985 -2.917 1.00 0.00 H new ATOM 222 N TYR A 12 1.994 4.660 -1.691 1.00 0.00 N ATOM 223 CA TYR A 12 1.840 3.233 -1.969 1.00 0.00 C ATOM 224 C TYR A 12 2.856 2.401 -1.203 1.00 0.00 C ATOM 225 O TYR A 12 3.978 2.173 -1.654 1.00 0.00 O ATOM 226 CB TYR A 12 1.930 2.973 -3.466 1.00 0.00 C ATOM 227 CG TYR A 12 0.687 3.416 -4.188 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.550 2.910 -3.821 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.744 4.342 -5.218 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.703 3.313 -4.460 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.405 4.752 -5.869 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.627 4.235 -5.484 1.00 0.00 C ATOM 233 OH TYR A 12 -2.775 4.638 -6.128 1.00 0.00 O ATOM 0 H TYR A 12 1.296 5.250 -2.144 1.00 0.00 H new ATOM 0 HA TYR A 12 0.852 2.927 -1.625 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.794 3.498 -3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.092 1.909 -3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.612 2.188 -3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.699 4.749 -5.516 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.659 2.910 -4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.348 5.471 -6.673 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.172 5.393 -5.646 1.00 0.00 H new ATOM 243 N TYR A 13 2.442 1.994 -0.017 1.00 0.00 N ATOM 244 CA TYR A 13 3.283 1.225 0.888 1.00 0.00 C ATOM 245 C TYR A 13 3.513 -0.190 0.365 1.00 0.00 C ATOM 246 O TYR A 13 2.598 -1.016 0.360 1.00 0.00 O ATOM 247 CB TYR A 13 2.636 1.200 2.273 1.00 0.00 C ATOM 248 CG TYR A 13 1.844 2.457 2.550 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.331 3.695 2.145 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.603 2.413 3.174 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.618 4.840 2.356 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.122 3.569 3.388 1.00 0.00 C ATOM 253 CZ TYR A 13 0.389 4.782 2.978 1.00 0.00 C ATOM 254 OH TYR A 13 -0.328 5.936 3.188 1.00 0.00 O ATOM 0 H TYR A 13 1.510 2.187 0.349 1.00 0.00 H new ATOM 0 HA TYR A 13 4.261 1.702 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.980 0.333 2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.409 1.084 3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.291 3.752 1.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.201 1.464 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.017 5.791 2.036 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.085 3.523 3.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.172 5.720 3.637 1.00 0.00 H new ATOM 264 N ARG A 14 4.736 -0.462 -0.081 1.00 0.00 N ATOM 265 CA ARG A 14 5.089 -1.775 -0.613 1.00 0.00 C ATOM 266 C ARG A 14 4.624 -2.895 0.315 1.00 0.00 C ATOM 267 O ARG A 14 4.869 -2.859 1.521 1.00 0.00 O ATOM 268 CB ARG A 14 6.601 -1.870 -0.834 1.00 0.00 C ATOM 269 CG ARG A 14 7.015 -1.660 -2.281 1.00 0.00 C ATOM 270 CD ARG A 14 6.359 -2.677 -3.201 1.00 0.00 C ATOM 271 NE ARG A 14 5.163 -2.140 -3.844 1.00 0.00 N ATOM 272 CZ ARG A 14 5.190 -1.327 -4.898 1.00 0.00 C ATOM 273 NH1 ARG A 14 6.349 -0.958 -5.431 1.00 0.00 N ATOM 274 NH2 ARG A 14 4.056 -0.882 -5.421 1.00 0.00 N ATOM 0 H ARG A 14 5.502 0.212 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 14 4.579 -1.895 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.099 -1.128 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.948 -2.849 -0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.742 -0.653 -2.596 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.099 -1.737 -2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.072 -2.989 -3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.095 -3.566 -2.629 1.00 0.00 H new ATOM 0 HE ARG A 14 4.254 -2.403 -3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.225 -1.298 -5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.364 -0.335 -6.238 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.163 -1.162 -5.016 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.077 -0.259 -6.228 1.00 0.00 H new ATOM 288 N ARG A 15 3.953 -3.888 -0.259 1.00 0.00 N ATOM 289 CA ARG A 15 3.451 -5.021 0.510 1.00 0.00 C ATOM 290 C ARG A 15 4.589 -5.743 1.224 1.00 0.00 C ATOM 291 O ARG A 15 5.747 -5.651 0.817 1.00 0.00 O ATOM 292 CB ARG A 15 2.712 -5.997 -0.407 1.00 0.00 C ATOM 293 CG ARG A 15 1.327 -5.520 -0.812 1.00 0.00 C ATOM 294 CD ARG A 15 0.251 -6.102 0.091 1.00 0.00 C ATOM 295 NE ARG A 15 0.629 -6.044 1.502 1.00 0.00 N ATOM 296 CZ ARG A 15 0.492 -4.960 2.263 1.00 0.00 C ATOM 297 NH1 ARG A 15 -0.008 -3.840 1.755 1.00 0.00 N ATOM 298 NH2 ARG A 15 0.859 -4.996 3.537 1.00 0.00 N ATOM 0 H ARG A 15 3.744 -3.931 -1.256 1.00 0.00 H new ATOM 0 HA ARG A 15 2.759 -4.640 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.308 -6.161 -1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.623 -6.960 0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.289 -4.431 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.130 -5.806 -1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.681 -5.556 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.062 -7.138 -0.191 1.00 0.00 H new ATOM 0 HE ARG A 15 1.021 -6.884 1.929 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.290 -3.806 0.775 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.110 -3.014 2.344 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.246 -5.853 3.932 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.755 -4.167 4.121 1.00 0.00 H new ATOM 312 N TYR A 16 4.251 -6.462 2.291 1.00 0.00 N ATOM 313 CA TYR A 16 5.249 -7.199 3.057 1.00 0.00 C ATOM 314 C TYR A 16 4.672 -8.517 3.575 1.00 0.00 C ATOM 315 O TYR A 16 3.639 -8.984 3.093 1.00 0.00 O ATOM 316 CB TYR A 16 5.771 -6.334 4.217 1.00 0.00 C ATOM 317 CG TYR A 16 4.985 -6.463 5.507 1.00 0.00 C ATOM 318 CD1 TYR A 16 3.605 -6.626 5.494 1.00 0.00 C ATOM 319 CD2 TYR A 16 5.627 -6.422 6.738 1.00 0.00 C ATOM 320 CE1 TYR A 16 2.890 -6.747 6.670 1.00 0.00 C ATOM 321 CE2 TYR A 16 4.919 -6.542 7.918 1.00 0.00 C ATOM 322 CZ TYR A 16 3.550 -6.705 7.878 1.00 0.00 C ATOM 323 OH TYR A 16 2.841 -6.825 9.051 1.00 0.00 O ATOM 0 H TYR A 16 3.298 -6.549 2.643 1.00 0.00 H new ATOM 0 HA TYR A 16 6.085 -7.437 2.400 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.810 -6.601 4.412 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.763 -5.289 3.906 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.083 -6.659 4.549 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.699 -6.294 6.773 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.818 -6.874 6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.434 -6.508 8.866 1.00 0.00 H new ATOM 0 HH TYR A 16 1.943 -7.166 8.857 1.00 0.00 H new ATOM 333 N ARG A 17 5.339 -9.107 4.562 1.00 0.00 N ATOM 334 CA ARG A 17 4.888 -10.364 5.149 1.00 0.00 C ATOM 335 C ARG A 17 4.737 -11.443 4.080 1.00 0.00 C ATOM 336 O ARG A 17 5.694 -12.223 3.891 1.00 0.00 O ATOM 337 CB ARG A 17 3.557 -10.159 5.877 1.00 0.00 C ATOM 338 CG ARG A 17 3.492 -10.850 7.229 1.00 0.00 C ATOM 339 CD ARG A 17 3.083 -9.888 8.332 1.00 0.00 C ATOM 340 NE ARG A 17 4.224 -9.454 9.133 1.00 0.00 N ATOM 341 CZ ARG A 17 4.118 -8.914 10.345 1.00 0.00 C ATOM 342 NH1 ARG A 17 2.924 -8.743 10.900 1.00 0.00 N ATOM 343 NH2 ARG A 17 5.207 -8.547 11.005 1.00 0.00 N ATOM 344 OXT ARG A 17 3.664 -11.501 3.443 1.00 0.00 O ATOM 0 H ARG A 17 6.195 -8.734 4.973 1.00 0.00 H new ATOM 0 HA ARG A 17 5.641 -10.694 5.865 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.389 -9.091 6.015 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.747 -10.531 5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.780 -11.674 7.183 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.465 -11.281 7.464 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.598 -9.017 7.891 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.349 -10.369 8.978 1.00 0.00 H new ATOM 0 HE ARG A 17 5.158 -9.572 8.740 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.083 -9.026 10.397 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.848 -8.329 11.829 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.127 -8.678 10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.125 -8.133 11.934 1.00 0.00 H new TER 358 ARG A 17