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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -171:sc= -0.0513 (180deg=-0.217) USER MOD Single : A 1 LYS NZ :NH3+ -154:sc= -0.225 (180deg=-0.769) USER MOD Single : A 3 TYR OH : rot 30:sc= -0.398 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.05 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.163 -10.176 3.661 1.00 0.00 N ATOM 2 CA LYS A 1 -6.148 -9.268 4.837 1.00 0.00 C ATOM 3 C LYS A 1 -5.228 -8.073 4.609 1.00 0.00 C ATOM 4 O LYS A 1 -5.342 -7.051 5.287 1.00 0.00 O ATOM 5 CB LYS A 1 -5.685 -10.063 6.060 1.00 0.00 C ATOM 6 CG LYS A 1 -6.772 -10.943 6.660 1.00 0.00 C ATOM 7 CD LYS A 1 -6.272 -12.357 6.911 1.00 0.00 C ATOM 8 CE LYS A 1 -6.368 -13.213 5.658 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.772 -13.351 5.184 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.908 -10.891 3.784 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.351 -9.625 2.799 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.240 -10.648 3.575 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.153 -8.878 4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.838 -10.688 5.778 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.329 -9.369 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.118 -10.507 7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.629 -10.973 5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.237 -12.323 7.251 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.855 -12.814 7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.761 -12.770 4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.955 -14.201 5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.872 -14.236 4.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.414 -13.368 6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.012 -12.546 4.571 1.00 0.00 H new ATOM 25 N TRP A 2 -4.318 -8.205 3.651 1.00 0.00 N ATOM 26 CA TRP A 2 -3.380 -7.136 3.335 1.00 0.00 C ATOM 27 C TRP A 2 -4.124 -5.890 2.848 1.00 0.00 C ATOM 28 O TRP A 2 -5.293 -5.691 3.180 1.00 0.00 O ATOM 29 CB TRP A 2 -2.368 -7.618 2.286 1.00 0.00 C ATOM 30 CG TRP A 2 -2.876 -7.554 0.884 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.959 -8.206 0.378 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.318 -6.797 -0.192 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.110 -7.901 -0.950 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.114 -7.037 -1.325 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.221 -5.939 -0.307 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.850 -6.451 -2.559 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -0.959 -5.357 -1.532 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.771 -5.614 -2.644 1.00 0.00 C ATOM 0 H TRP A 2 -4.210 -9.043 3.079 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.837 -6.866 4.241 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.464 -7.014 2.363 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.085 -8.646 2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.604 -8.866 0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.845 -8.259 -1.560 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.590 -5.735 0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.474 -6.649 -3.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.114 -4.693 -1.634 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.541 -5.142 -3.588 1.00 0.00 H new ATOM 49 N TYR A 3 -3.450 -5.048 2.065 1.00 0.00 N ATOM 50 CA TYR A 3 -4.067 -3.829 1.553 1.00 0.00 C ATOM 51 C TYR A 3 -3.310 -3.273 0.350 1.00 0.00 C ATOM 52 O TYR A 3 -2.148 -2.877 0.454 1.00 0.00 O ATOM 53 CB TYR A 3 -4.138 -2.774 2.660 1.00 0.00 C ATOM 54 CG TYR A 3 -2.801 -2.156 2.994 1.00 0.00 C ATOM 55 CD1 TYR A 3 -1.736 -2.943 3.412 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.602 -0.786 2.886 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.510 -2.383 3.714 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.380 -0.217 3.188 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.337 -1.019 3.601 1.00 0.00 C ATOM 60 OH TYR A 3 0.882 -0.458 3.902 1.00 0.00 O ATOM 0 H TYR A 3 -2.483 -5.188 1.774 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.075 -4.081 1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.827 -1.986 2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.553 -3.230 3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.869 -4.011 3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.416 -0.155 2.561 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.308 -3.009 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.242 0.851 3.101 1.00 0.00 H new ATOM 0 HH TYR A 3 1.595 -1.103 3.711 1.00 0.00 H new ATOM 70 N PHE A 4 -3.997 -3.233 -0.781 1.00 0.00 N ATOM 71 CA PHE A 4 -3.445 -2.708 -2.026 1.00 0.00 C ATOM 72 C PHE A 4 -3.016 -1.239 -1.850 1.00 0.00 C ATOM 73 O PHE A 4 -2.250 -0.918 -0.943 1.00 0.00 O ATOM 74 CB PHE A 4 -4.510 -2.833 -3.122 1.00 0.00 C ATOM 75 CG PHE A 4 -5.781 -2.078 -2.816 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.987 -1.499 -1.568 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.769 -1.947 -3.776 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.143 -0.811 -1.289 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.932 -1.254 -3.501 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.122 -0.686 -2.255 1.00 0.00 C ATOM 0 H PHE A 4 -4.958 -3.565 -0.864 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.560 -3.279 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.097 -2.467 -4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.749 -3.887 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.227 -1.592 -0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.629 -2.391 -4.750 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.286 -0.368 -0.314 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.694 -1.156 -4.260 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.032 -0.147 -2.038 1.00 0.00 H new ATOM 90 N ARG A 5 -3.515 -0.346 -2.716 1.00 0.00 N ATOM 91 CA ARG A 5 -3.186 1.074 -2.638 1.00 0.00 C ATOM 92 C ARG A 5 -3.397 1.608 -1.218 1.00 0.00 C ATOM 93 O ARG A 5 -2.536 1.442 -0.355 1.00 0.00 O ATOM 94 CB ARG A 5 -4.027 1.858 -3.654 1.00 0.00 C ATOM 95 CG ARG A 5 -4.076 1.211 -5.028 1.00 0.00 C ATOM 96 CD ARG A 5 -4.424 2.220 -6.110 1.00 0.00 C ATOM 97 NE ARG A 5 -5.788 2.726 -5.965 1.00 0.00 N ATOM 98 CZ ARG A 5 -6.102 3.863 -5.343 1.00 0.00 C ATOM 99 NH1 ARG A 5 -5.155 4.629 -4.813 1.00 0.00 N ATOM 100 NH2 ARG A 5 -7.371 4.236 -5.253 1.00 0.00 N ATOM 0 H ARG A 5 -4.149 -0.588 -3.478 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.132 1.205 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.043 1.959 -3.272 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.621 2.865 -3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.111 0.756 -5.251 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.814 0.409 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.722 3.053 -6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.311 1.755 -7.090 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.547 2.175 -6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.176 4.350 -4.880 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.407 5.497 -4.339 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.104 3.654 -5.659 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.615 5.105 -4.778 1.00 0.00 H new ATOM 114 N VAL A 6 -4.547 2.233 -0.968 1.00 0.00 N ATOM 115 CA VAL A 6 -4.852 2.761 0.360 1.00 0.00 C ATOM 116 C VAL A 6 -3.905 3.876 0.757 1.00 0.00 C ATOM 117 O VAL A 6 -3.827 4.244 1.928 1.00 0.00 O ATOM 118 CB VAL A 6 -4.716 1.674 1.429 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.416 2.090 2.713 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.240 0.335 0.926 1.00 0.00 C ATOM 0 H VAL A 6 -5.278 2.385 -1.663 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.875 3.133 0.303 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.655 1.550 1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.307 1.303 3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.969 3.010 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.475 2.256 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.129 -0.416 1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.293 0.432 0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.673 0.029 0.047 1.00 0.00 H new ATOM 130 N TYR A 7 -3.158 4.389 -0.200 1.00 0.00 N ATOM 131 CA TYR A 7 -2.196 5.429 0.086 1.00 0.00 C ATOM 132 C TYR A 7 -2.845 6.807 0.090 1.00 0.00 C ATOM 133 O TYR A 7 -2.376 7.716 0.769 1.00 0.00 O ATOM 134 CB TYR A 7 -1.055 5.330 -0.912 1.00 0.00 C ATOM 135 CG TYR A 7 -1.260 6.100 -2.206 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.515 6.180 -2.807 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.194 6.744 -2.828 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.698 6.879 -3.986 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.373 7.443 -4.008 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.625 7.507 -4.582 1.00 0.00 C ATOM 141 OH TYR A 7 -1.804 8.203 -5.754 1.00 0.00 O ATOM 0 H TYR A 7 -3.200 4.103 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.795 5.288 1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.143 5.689 -0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.895 4.279 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.358 5.688 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.788 6.697 -2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.677 6.933 -4.438 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.465 7.937 -4.478 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.949 8.586 -6.041 1.00 0.00 H new ATOM 151 N TYR A 8 -3.949 6.930 -0.636 1.00 0.00 N ATOM 152 CA TYR A 8 -4.719 8.167 -0.702 1.00 0.00 C ATOM 153 C TYR A 8 -3.863 9.421 -0.497 1.00 0.00 C ATOM 154 O TYR A 8 -4.172 10.248 0.355 1.00 0.00 O ATOM 155 CB TYR A 8 -5.792 8.088 0.366 1.00 0.00 C ATOM 156 CG TYR A 8 -5.249 7.635 1.709 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.328 8.408 2.411 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.645 6.425 2.264 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.822 7.990 3.622 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.141 5.998 3.479 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.230 6.784 4.153 1.00 0.00 C ATOM 162 OH TYR A 8 -3.725 6.364 5.363 1.00 0.00 O ATOM 0 H TYR A 8 -4.337 6.172 -1.198 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.147 8.259 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.259 9.066 0.479 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.571 7.398 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.005 9.352 1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.358 5.807 1.738 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.109 8.603 4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.459 5.055 3.898 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.115 5.496 5.596 1.00 0.00 H new ATOM 172 N ARG A 9 -2.799 9.557 -1.291 1.00 0.00 N ATOM 173 CA ARG A 9 -1.893 10.706 -1.210 1.00 0.00 C ATOM 174 C ARG A 9 -0.762 10.451 -0.211 1.00 0.00 C ATOM 175 O ARG A 9 -0.094 11.381 0.238 1.00 0.00 O ATOM 176 CB ARG A 9 -2.664 11.980 -0.846 1.00 0.00 C ATOM 177 CG ARG A 9 -2.598 12.368 0.631 1.00 0.00 C ATOM 178 CD ARG A 9 -3.731 13.308 1.018 1.00 0.00 C ATOM 179 NE ARG A 9 -5.045 12.764 0.677 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.704 13.049 -0.445 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.168 13.849 -1.359 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.903 12.523 -0.658 1.00 0.00 N ATOM 0 H ARG A 9 -2.541 8.877 -2.006 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.443 10.847 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.276 12.806 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.709 11.848 -1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.645 11.469 1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.641 12.847 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.688 13.503 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.594 14.265 0.514 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.485 12.126 1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.243 14.252 -1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.681 14.061 -2.215 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.318 11.902 0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.410 12.740 -1.516 1.00 0.00 H new ATOM 196 N GLY A 10 -0.552 9.184 0.124 1.00 0.00 N ATOM 197 CA GLY A 10 0.497 8.823 1.056 1.00 0.00 C ATOM 198 C GLY A 10 1.764 8.405 0.341 1.00 0.00 C ATOM 199 O GLY A 10 2.550 9.252 -0.085 1.00 0.00 O ATOM 0 H GLY A 10 -1.093 8.397 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.710 9.669 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.153 8.008 1.693 1.00 0.00 H new ATOM 203 N ILE A 11 1.954 7.099 0.192 1.00 0.00 N ATOM 204 CA ILE A 11 3.126 6.575 -0.496 1.00 0.00 C ATOM 205 C ILE A 11 3.053 5.043 -0.650 1.00 0.00 C ATOM 206 O ILE A 11 3.985 4.318 -0.324 1.00 0.00 O ATOM 207 CB ILE A 11 4.447 7.040 0.193 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.615 7.012 -0.796 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.784 6.238 1.442 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.563 5.852 -1.758 1.00 0.00 C ATOM 0 H ILE A 11 1.312 6.385 0.538 1.00 0.00 H new ATOM 0 HA ILE A 11 3.133 6.991 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 11 4.279 8.067 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.623 7.943 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.551 6.970 -0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.713 6.610 1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.979 6.342 2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.902 5.187 1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.421 5.897 -2.428 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.586 4.916 -1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.644 5.904 -2.341 1.00 0.00 H new ATOM 222 N TYR A 12 1.929 4.590 -1.208 1.00 0.00 N ATOM 223 CA TYR A 12 1.657 3.178 -1.492 1.00 0.00 C ATOM 224 C TYR A 12 2.049 2.224 -0.382 1.00 0.00 C ATOM 225 O TYR A 12 1.186 1.585 0.221 1.00 0.00 O ATOM 226 CB TYR A 12 2.320 2.790 -2.805 1.00 0.00 C ATOM 227 CG TYR A 12 1.663 3.430 -4.007 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.280 3.546 -4.085 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.422 3.927 -5.058 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.327 4.138 -5.174 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.823 4.520 -6.153 1.00 0.00 C ATOM 232 CZ TYR A 12 0.447 4.622 -6.207 1.00 0.00 C ATOM 233 OH TYR A 12 -0.154 5.215 -7.293 1.00 0.00 O ATOM 0 H TYR A 12 1.165 5.208 -1.482 1.00 0.00 H new ATOM 0 HA TYR A 12 0.574 3.081 -1.570 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.371 3.078 -2.775 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.290 1.706 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.330 3.166 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.498 3.849 -5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.403 4.222 -5.217 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.428 4.902 -6.962 1.00 0.00 H new ATOM 0 HH TYR A 12 0.533 5.503 -7.930 1.00 0.00 H new ATOM 243 N TYR A 13 3.335 2.119 -0.118 1.00 0.00 N ATOM 244 CA TYR A 13 3.851 1.240 0.924 1.00 0.00 C ATOM 245 C TYR A 13 4.071 -0.172 0.386 1.00 0.00 C ATOM 246 O TYR A 13 5.145 -0.749 0.548 1.00 0.00 O ATOM 247 CB TYR A 13 2.934 1.204 2.164 1.00 0.00 C ATOM 248 CG TYR A 13 2.229 2.514 2.411 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.814 3.694 2.001 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.978 2.574 3.007 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.193 4.896 2.165 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.336 3.786 3.180 1.00 0.00 C ATOM 253 CZ TYR A 13 0.947 4.947 2.754 1.00 0.00 C ATOM 254 OH TYR A 13 0.315 6.158 2.920 1.00 0.00 O ATOM 0 H TYR A 13 4.057 2.639 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 13 4.810 1.651 1.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.192 0.416 2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.527 0.946 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.789 3.665 1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.500 1.664 3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.675 5.805 1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.638 3.824 3.646 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.554 6.017 3.350 1.00 0.00 H new ATOM 264 N ARG A 14 3.041 -0.717 -0.257 1.00 0.00 N ATOM 265 CA ARG A 14 3.109 -2.057 -0.829 1.00 0.00 C ATOM 266 C ARG A 14 1.788 -2.427 -1.495 1.00 0.00 C ATOM 267 O ARG A 14 0.835 -2.828 -0.825 1.00 0.00 O ATOM 268 CB ARG A 14 3.456 -3.082 0.254 1.00 0.00 C ATOM 269 CG ARG A 14 4.896 -3.569 0.190 1.00 0.00 C ATOM 270 CD ARG A 14 4.981 -5.087 0.243 1.00 0.00 C ATOM 271 NE ARG A 14 5.633 -5.555 1.464 1.00 0.00 N ATOM 272 CZ ARG A 14 5.033 -5.601 2.652 1.00 0.00 C ATOM 273 NH1 ARG A 14 3.772 -5.210 2.783 1.00 0.00 N ATOM 274 NH2 ARG A 14 5.698 -6.040 3.712 1.00 0.00 N ATOM 0 H ARG A 14 2.146 -0.248 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 14 3.893 -2.065 -1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.274 -2.640 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.787 -3.938 0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.361 -3.211 -0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.461 -3.144 1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.978 -5.509 0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.532 -5.450 -0.625 1.00 0.00 H new ATOM 0 HE ARG A 14 6.603 -5.864 1.403 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.256 -4.872 1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.319 -5.248 3.696 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.668 -6.342 3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.240 -6.076 4.623 1.00 0.00 H new ATOM 288 N ARG A 15 1.734 -2.285 -2.815 1.00 0.00 N ATOM 289 CA ARG A 15 0.524 -2.603 -3.569 1.00 0.00 C ATOM 290 C ARG A 15 0.866 -3.255 -4.906 1.00 0.00 C ATOM 291 O ARG A 15 0.956 -2.582 -5.932 1.00 0.00 O ATOM 292 CB ARG A 15 -0.302 -1.336 -3.800 1.00 0.00 C ATOM 293 CG ARG A 15 0.477 -0.213 -4.468 1.00 0.00 C ATOM 294 CD ARG A 15 -0.354 0.492 -5.530 1.00 0.00 C ATOM 295 NE ARG A 15 0.358 0.596 -6.801 1.00 0.00 N ATOM 296 CZ ARG A 15 -0.088 1.291 -7.846 1.00 0.00 C ATOM 297 NH1 ARG A 15 -1.243 1.943 -7.775 1.00 0.00 N ATOM 298 NH2 ARG A 15 0.622 1.334 -8.965 1.00 0.00 N ATOM 0 H ARG A 15 2.512 -1.953 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.063 -3.311 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.166 -1.583 -4.416 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.684 -0.982 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.794 0.509 -3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.382 -0.617 -4.922 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.287 -0.051 -5.680 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.619 1.490 -5.180 1.00 0.00 H new ATOM 0 HE ARG A 15 1.249 0.108 -6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.794 1.913 -6.917 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.579 2.474 -8.579 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.509 0.835 -9.025 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.281 1.866 -9.765 1.00 0.00 H new ATOM 312 N TYR A 16 1.052 -4.571 -4.886 1.00 0.00 N ATOM 313 CA TYR A 16 1.380 -5.315 -6.099 1.00 0.00 C ATOM 314 C TYR A 16 0.121 -5.689 -6.887 1.00 0.00 C ATOM 315 O TYR A 16 0.209 -6.268 -7.970 1.00 0.00 O ATOM 316 CB TYR A 16 2.187 -6.574 -5.748 1.00 0.00 C ATOM 317 CG TYR A 16 1.345 -7.764 -5.329 1.00 0.00 C ATOM 318 CD1 TYR A 16 0.172 -7.595 -4.602 1.00 0.00 C ATOM 319 CD2 TYR A 16 1.728 -9.057 -5.662 1.00 0.00 C ATOM 320 CE1 TYR A 16 -0.594 -8.680 -4.219 1.00 0.00 C ATOM 321 CE2 TYR A 16 0.968 -10.147 -5.284 1.00 0.00 C ATOM 322 CZ TYR A 16 -0.191 -9.953 -4.562 1.00 0.00 C ATOM 323 OH TYR A 16 -0.950 -11.037 -4.183 1.00 0.00 O ATOM 0 H TYR A 16 0.982 -5.144 -4.045 1.00 0.00 H new ATOM 0 HA TYR A 16 1.987 -4.669 -6.733 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.789 -6.857 -6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.880 -6.333 -4.942 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.146 -6.599 -4.332 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.636 -9.213 -6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.503 -8.531 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.280 -11.146 -5.552 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.528 -11.861 -4.505 1.00 0.00 H new ATOM 333 N ARG A 17 -1.047 -5.359 -6.339 1.00 0.00 N ATOM 334 CA ARG A 17 -2.312 -5.667 -6.996 1.00 0.00 C ATOM 335 C ARG A 17 -2.869 -4.436 -7.706 1.00 0.00 C ATOM 336 O ARG A 17 -2.609 -4.286 -8.918 1.00 0.00 O ATOM 337 CB ARG A 17 -3.327 -6.182 -5.976 1.00 0.00 C ATOM 338 CG ARG A 17 -4.667 -6.560 -6.587 1.00 0.00 C ATOM 339 CD ARG A 17 -5.824 -6.175 -5.677 1.00 0.00 C ATOM 340 NE ARG A 17 -6.037 -7.156 -4.616 1.00 0.00 N ATOM 341 CZ ARG A 17 -6.729 -6.912 -3.507 1.00 0.00 C ATOM 342 NH1 ARG A 17 -7.278 -5.720 -3.308 1.00 0.00 N ATOM 343 NH2 ARG A 17 -6.875 -7.861 -2.593 1.00 0.00 N ATOM 344 OXT ARG A 17 -3.560 -3.634 -7.044 1.00 0.00 O ATOM 0 H ARG A 17 -1.142 -4.880 -5.444 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.128 -6.442 -7.740 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.910 -7.052 -5.469 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.487 -5.417 -5.217 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.781 -6.065 -7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.692 -7.633 -6.775 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.627 -5.199 -5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.734 -6.078 -6.269 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.630 -8.084 -4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.170 -4.986 -4.008 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.808 -5.538 -2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.456 -8.779 -2.740 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.406 -7.673 -1.743 1.00 0.00 H new TER 358 ARG A 17