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+ 135:sc= 0.891 (180deg=-1.3) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 62:sc= 0.669 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 15:sc= -3.73 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 -3.875 0.010 -6.291 1.00 0.00 N ATOM 2 CA LYS A 1 -3.818 1.344 -5.632 1.00 0.00 C ATOM 3 C LYS A 1 -4.885 1.470 -4.552 1.00 0.00 C ATOM 4 O LYS A 1 -6.081 1.458 -4.846 1.00 0.00 O ATOM 5 CB LYS A 1 -4.015 2.420 -6.702 1.00 0.00 C ATOM 6 CG LYS A 1 -2.786 3.288 -6.925 1.00 0.00 C ATOM 7 CD LYS A 1 -1.803 2.628 -7.877 1.00 0.00 C ATOM 8 CE LYS A 1 -0.886 3.650 -8.527 1.00 0.00 C ATOM 9 NZ LYS A 1 0.404 3.786 -7.794 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.802 0.129 -7.322 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.086 -0.578 -5.954 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.776 -0.454 -6.059 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.849 1.467 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.286 1.940 -7.642 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.852 3.057 -6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.090 4.255 -7.327 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.296 3.480 -5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.206 1.895 -7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.350 2.086 -8.648 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.688 3.356 -9.558 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.387 4.617 -8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.001 4.493 -8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.218 4.091 -6.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.895 2.869 -7.783 1.00 0.00 H new ATOM 25 N TRP A 2 -4.450 1.604 -3.303 1.00 0.00 N ATOM 26 CA TRP A 2 -5.368 1.745 -2.190 1.00 0.00 C ATOM 27 C TRP A 2 -6.112 3.081 -2.312 1.00 0.00 C ATOM 28 O TRP A 2 -7.010 3.214 -3.144 1.00 0.00 O ATOM 29 CB TRP A 2 -4.572 1.631 -0.886 1.00 0.00 C ATOM 30 CG TRP A 2 -5.368 1.413 0.373 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.869 0.951 1.558 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.771 1.638 0.596 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.849 0.912 2.507 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.030 1.319 1.946 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.831 2.086 -0.197 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.297 1.433 2.510 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.083 2.198 0.363 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.310 1.875 1.706 1.00 0.00 C ATOM 0 H TRP A 2 -3.464 1.617 -3.041 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.121 0.957 -2.194 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.865 0.807 -0.989 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.985 2.541 -0.765 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.842 0.658 1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.722 0.626 3.478 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.670 2.341 -1.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.473 1.181 3.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.906 2.542 -0.245 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.305 1.977 2.115 1.00 0.00 H new ATOM 49 N TYR A 3 -5.754 4.066 -1.494 1.00 0.00 N ATOM 50 CA TYR A 3 -6.423 5.365 -1.547 1.00 0.00 C ATOM 51 C TYR A 3 -5.647 6.473 -0.811 1.00 0.00 C ATOM 52 O TYR A 3 -4.423 6.494 -0.853 1.00 0.00 O ATOM 53 CB TYR A 3 -7.849 5.212 -1.016 1.00 0.00 C ATOM 54 CG TYR A 3 -7.978 5.165 0.494 1.00 0.00 C ATOM 55 CD1 TYR A 3 -7.046 4.501 1.278 1.00 0.00 C ATOM 56 CD2 TYR A 3 -9.053 5.778 1.130 1.00 0.00 C ATOM 57 CE1 TYR A 3 -7.178 4.449 2.652 1.00 0.00 C ATOM 58 CE2 TYR A 3 -9.191 5.731 2.503 1.00 0.00 C ATOM 59 CZ TYR A 3 -8.253 5.064 3.260 1.00 0.00 C ATOM 60 OH TYR A 3 -8.386 5.012 4.628 1.00 0.00 O ATOM 0 H TYR A 3 -5.015 3.994 -0.795 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.458 5.690 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.449 6.042 -1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.277 4.298 -1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.204 4.017 0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.792 6.299 0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.443 3.929 3.248 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.030 6.215 2.981 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.621 5.458 5.048 1.00 0.00 H new ATOM 70 N PHE A 4 -6.388 7.407 -0.187 1.00 0.00 N ATOM 71 CA PHE A 4 -5.840 8.577 0.535 1.00 0.00 C ATOM 72 C PHE A 4 -4.325 8.696 0.553 1.00 0.00 C ATOM 73 O PHE A 4 -3.712 8.722 1.621 1.00 0.00 O ATOM 74 CB PHE A 4 -6.327 8.645 1.974 1.00 0.00 C ATOM 75 CG PHE A 4 -5.812 7.555 2.883 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.046 6.506 2.391 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.082 7.597 4.240 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.563 5.526 3.237 1.00 0.00 C ATOM 79 CE2 PHE A 4 -5.606 6.618 5.090 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.844 5.581 4.589 1.00 0.00 C ATOM 0 H PHE A 4 -7.407 7.371 -0.169 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.223 9.411 -0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.039 9.610 2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.416 8.610 1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.825 6.456 1.335 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.674 8.407 4.640 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.966 4.717 2.842 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.830 6.663 6.146 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.469 4.815 5.252 1.00 0.00 H new ATOM 90 N ARG A 5 -3.733 8.828 -0.612 1.00 0.00 N ATOM 91 CA ARG A 5 -2.298 9.008 -0.725 1.00 0.00 C ATOM 92 C ARG A 5 -1.831 8.589 -2.108 1.00 0.00 C ATOM 93 O ARG A 5 -1.134 9.325 -2.806 1.00 0.00 O ATOM 94 CB ARG A 5 -1.518 8.217 0.334 1.00 0.00 C ATOM 95 CG ARG A 5 -2.017 6.799 0.564 1.00 0.00 C ATOM 96 CD ARG A 5 -1.129 5.781 -0.134 1.00 0.00 C ATOM 97 NE ARG A 5 -1.858 4.996 -1.127 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.339 3.958 -1.774 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.109 3.547 -1.500 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.054 3.323 -2.690 1.00 0.00 N ATOM 0 H ARG A 5 -4.226 8.814 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.097 10.067 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.470 8.175 0.038 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.561 8.760 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.043 6.589 1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.039 6.707 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.301 6.297 -0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.696 5.111 0.608 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.821 5.260 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.443 4.028 -0.790 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.285 2.750 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.004 3.631 -2.899 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.655 2.526 -3.186 1.00 0.00 H new ATOM 114 N VAL A 6 -2.244 7.386 -2.484 1.00 0.00 N ATOM 115 CA VAL A 6 -1.917 6.794 -3.778 1.00 0.00 C ATOM 116 C VAL A 6 -0.469 7.079 -4.194 1.00 0.00 C ATOM 117 O VAL A 6 -0.208 7.613 -5.271 1.00 0.00 O ATOM 118 CB VAL A 6 -2.910 7.263 -4.868 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.158 8.756 -4.759 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.437 6.884 -6.266 1.00 0.00 C ATOM 0 H VAL A 6 -2.821 6.786 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.012 5.714 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.854 6.746 -4.699 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.859 9.066 -5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.577 8.985 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.217 9.291 -4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.162 7.231 -7.002 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.471 7.349 -6.462 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.340 5.801 -6.336 1.00 0.00 H new ATOM 130 N TYR A 7 0.471 6.687 -3.338 1.00 0.00 N ATOM 131 CA TYR A 7 1.890 6.861 -3.626 1.00 0.00 C ATOM 132 C TYR A 7 2.555 5.502 -3.838 1.00 0.00 C ATOM 133 O TYR A 7 3.699 5.418 -4.286 1.00 0.00 O ATOM 134 CB TYR A 7 2.598 7.635 -2.506 1.00 0.00 C ATOM 135 CG TYR A 7 2.236 7.207 -1.097 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.194 5.866 -0.731 1.00 0.00 C ATOM 137 CD2 TYR A 7 1.946 8.157 -0.124 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.872 5.486 0.559 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.622 7.784 1.166 1.00 0.00 C ATOM 140 CZ TYR A 7 1.586 6.448 1.502 1.00 0.00 C ATOM 141 OH TYR A 7 1.265 6.074 2.787 1.00 0.00 O ATOM 0 H TYR A 7 0.275 6.247 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 7 1.979 7.446 -4.541 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.675 7.527 -2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.368 8.695 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.417 5.108 -1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.975 9.205 -0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.845 4.440 0.826 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.398 8.536 1.908 1.00 0.00 H new ATOM 0 HH TYR A 7 1.092 6.873 3.327 1.00 0.00 H new ATOM 151 N TYR A 8 1.821 4.438 -3.507 1.00 0.00 N ATOM 152 CA TYR A 8 2.310 3.078 -3.650 1.00 0.00 C ATOM 153 C TYR A 8 1.203 2.171 -4.198 1.00 0.00 C ATOM 154 O TYR A 8 0.027 2.365 -3.889 1.00 0.00 O ATOM 155 CB TYR A 8 2.792 2.549 -2.286 1.00 0.00 C ATOM 156 CG TYR A 8 2.715 1.040 -2.170 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.205 0.244 -3.190 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.113 0.414 -1.080 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.112 -1.124 -3.143 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.025 -0.967 -1.021 1.00 0.00 C ATOM 161 CZ TYR A 8 2.526 -1.730 -2.055 1.00 0.00 C ATOM 162 OH TYR A 8 2.429 -3.102 -2.003 1.00 0.00 O ATOM 0 H TYR A 8 0.874 4.501 -3.134 1.00 0.00 H new ATOM 0 HA TYR A 8 3.145 3.077 -4.351 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.822 2.867 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.191 2.999 -1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.672 0.711 -4.044 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.712 1.011 -0.274 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.497 -1.722 -3.956 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.566 -1.445 -0.168 1.00 0.00 H new ATOM 0 HH TYR A 8 1.991 -3.368 -1.168 1.00 0.00 H new ATOM 172 N ARG A 9 1.594 1.173 -4.998 1.00 0.00 N ATOM 173 CA ARG A 9 0.659 0.212 -5.580 1.00 0.00 C ATOM 174 C ARG A 9 -0.512 -0.088 -4.648 1.00 0.00 C ATOM 175 O ARG A 9 -1.637 -0.292 -5.098 1.00 0.00 O ATOM 176 CB ARG A 9 1.406 -1.079 -5.960 1.00 0.00 C ATOM 177 CG ARG A 9 1.081 -2.283 -5.086 1.00 0.00 C ATOM 178 CD ARG A 9 -0.225 -2.935 -5.505 1.00 0.00 C ATOM 179 NE ARG A 9 -0.102 -4.387 -5.620 1.00 0.00 N ATOM 180 CZ ARG A 9 0.671 -4.997 -6.516 1.00 0.00 C ATOM 181 NH1 ARG A 9 1.389 -4.285 -7.376 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.726 -6.320 -6.551 1.00 0.00 N ATOM 0 H ARG A 9 2.567 1.011 -5.258 1.00 0.00 H new ATOM 0 HA ARG A 9 0.236 0.658 -6.480 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.173 -1.326 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.478 -0.890 -5.910 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.890 -3.011 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.016 -1.971 -4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.000 -2.694 -4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.546 -2.522 -6.461 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.640 -4.967 -4.976 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.350 -3.266 -7.352 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.980 -4.757 -8.061 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.176 -6.871 -5.892 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.318 -6.788 -7.237 1.00 0.00 H new ATOM 196 N GLY A 10 -0.241 -0.108 -3.351 1.00 0.00 N ATOM 197 CA GLY A 10 -1.280 -0.371 -2.388 1.00 0.00 C ATOM 198 C GLY A 10 -0.907 0.113 -1.006 1.00 0.00 C ATOM 199 O GLY A 10 -0.867 1.309 -0.748 1.00 0.00 O ATOM 0 H GLY A 10 0.684 0.054 -2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.201 0.117 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.481 -1.442 -2.355 1.00 0.00 H new ATOM 203 N ILE A 11 -0.630 -0.833 -0.128 1.00 0.00 N ATOM 204 CA ILE A 11 -0.254 -0.552 1.256 1.00 0.00 C ATOM 205 C ILE A 11 -0.032 -1.869 1.984 1.00 0.00 C ATOM 206 O ILE A 11 0.840 -1.990 2.843 1.00 0.00 O ATOM 207 CB ILE A 11 -1.369 0.222 2.004 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.211 1.735 1.882 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.408 -0.157 3.481 1.00 0.00 C ATOM 210 CD1 ILE A 11 -2.289 2.373 1.047 1.00 0.00 C ATOM 0 H ILE A 11 -0.658 -1.828 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 11 0.650 0.056 1.241 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.306 -0.064 1.527 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.221 2.177 2.878 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.239 1.959 1.443 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.200 0.402 3.979 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.602 -1.225 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.450 0.081 3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.122 3.449 0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.265 1.955 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.262 2.177 1.498 1.00 0.00 H new ATOM 222 N TYR A 12 -0.877 -2.839 1.643 1.00 0.00 N ATOM 223 CA TYR A 12 -0.851 -4.154 2.260 1.00 0.00 C ATOM 224 C TYR A 12 -1.516 -4.077 3.626 1.00 0.00 C ATOM 225 O TYR A 12 -1.135 -4.779 4.564 1.00 0.00 O ATOM 226 CB TYR A 12 0.581 -4.671 2.375 1.00 0.00 C ATOM 227 CG TYR A 12 0.788 -6.018 1.719 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.941 -6.123 0.343 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.824 -7.183 2.474 1.00 0.00 C ATOM 230 CE1 TYR A 12 1.126 -7.350 -0.263 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.008 -8.415 1.876 1.00 0.00 C ATOM 232 CZ TYR A 12 1.158 -8.493 0.507 1.00 0.00 C ATOM 233 OH TYR A 12 1.340 -9.717 -0.094 1.00 0.00 O ATOM 0 H TYR A 12 -1.598 -2.731 0.930 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.401 -4.857 1.635 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.258 -3.947 1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.850 -4.743 3.429 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.915 -5.230 -0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.706 -7.125 3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.245 -7.414 -1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.034 -9.312 2.477 1.00 0.00 H new ATOM 0 HH TYR A 12 1.663 -9.587 -1.010 1.00 0.00 H new ATOM 243 N TYR A 13 -2.517 -3.203 3.721 1.00 0.00 N ATOM 244 CA TYR A 13 -3.253 -3.002 4.959 1.00 0.00 C ATOM 245 C TYR A 13 -4.171 -4.186 5.224 1.00 0.00 C ATOM 246 O TYR A 13 -4.183 -4.745 6.320 1.00 0.00 O ATOM 247 CB TYR A 13 -4.066 -1.702 4.907 1.00 0.00 C ATOM 248 CG TYR A 13 -5.277 -1.757 3.997 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.138 -1.761 2.615 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.561 -1.805 4.527 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.244 -1.810 1.786 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.671 -1.855 3.704 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.507 -1.858 2.336 1.00 0.00 C ATOM 254 OH TYR A 13 -8.609 -1.907 1.515 1.00 0.00 O ATOM 0 H TYR A 13 -2.835 -2.621 2.946 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.534 -2.923 5.774 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.396 -1.453 5.916 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.414 -0.893 4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.150 -1.725 2.181 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.694 -1.803 5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.119 -1.811 0.713 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.662 -1.892 4.132 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.422 -1.938 2.061 1.00 0.00 H new ATOM 264 N ARG A 14 -4.937 -4.564 4.206 1.00 0.00 N ATOM 265 CA ARG A 14 -5.860 -5.688 4.328 1.00 0.00 C ATOM 266 C ARG A 14 -5.293 -6.941 3.668 1.00 0.00 C ATOM 267 O ARG A 14 -6.033 -7.869 3.340 1.00 0.00 O ATOM 268 CB ARG A 14 -7.214 -5.340 3.707 1.00 0.00 C ATOM 269 CG ARG A 14 -8.400 -5.876 4.494 1.00 0.00 C ATOM 270 CD ARG A 14 -8.744 -4.974 5.668 1.00 0.00 C ATOM 271 NE ARG A 14 -7.709 -4.997 6.700 1.00 0.00 N ATOM 272 CZ ARG A 14 -7.572 -5.978 7.589 1.00 0.00 C ATOM 273 NH1 ARG A 14 -8.400 -7.014 7.580 1.00 0.00 N ATOM 274 NH2 ARG A 14 -6.601 -5.923 8.491 1.00 0.00 N ATOM 0 H ARG A 14 -4.938 -4.112 3.292 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.997 -5.891 5.390 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.301 -4.256 3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.252 -5.737 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.265 -5.964 3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.173 -6.878 4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.878 -3.952 5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.694 -5.289 6.100 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.054 -4.216 6.741 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.148 -7.063 6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.289 -7.762 8.265 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.960 -5.129 8.503 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.495 -6.674 9.173 1.00 0.00 H new ATOM 288 N ARG A 15 -3.977 -6.968 3.483 1.00 0.00 N ATOM 289 CA ARG A 15 -3.317 -8.115 2.873 1.00 0.00 C ATOM 290 C ARG A 15 -2.638 -8.962 3.942 1.00 0.00 C ATOM 291 O ARG A 15 -3.093 -10.059 4.262 1.00 0.00 O ATOM 292 CB ARG A 15 -2.291 -7.652 1.838 1.00 0.00 C ATOM 293 CG ARG A 15 -2.916 -7.110 0.563 1.00 0.00 C ATOM 294 CD ARG A 15 -3.823 -8.137 -0.097 1.00 0.00 C ATOM 295 NE ARG A 15 -3.456 -8.376 -1.491 1.00 0.00 N ATOM 296 CZ ARG A 15 -3.667 -7.501 -2.473 1.00 0.00 C ATOM 297 NH1 ARG A 15 -4.243 -6.332 -2.218 1.00 0.00 N ATOM 298 NH2 ARG A 15 -3.303 -7.797 -3.713 1.00 0.00 N ATOM 0 H ARG A 15 -3.348 -6.209 3.747 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.070 -8.721 2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.663 -6.880 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.638 -8.488 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.489 -6.211 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.129 -6.818 -0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.773 -9.074 0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.856 -7.793 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.013 -9.264 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.526 -6.100 -1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.402 -5.666 -2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.862 -8.694 -3.915 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.464 -7.127 -4.465 1.00 0.00 H new ATOM 312 N TYR A 16 -1.550 -8.437 4.497 1.00 0.00 N ATOM 313 CA TYR A 16 -0.807 -9.134 5.542 1.00 0.00 C ATOM 314 C TYR A 16 -0.476 -10.567 5.127 1.00 0.00 C ATOM 315 O TYR A 16 -1.315 -11.462 5.230 1.00 0.00 O ATOM 316 CB TYR A 16 -1.612 -9.137 6.843 1.00 0.00 C ATOM 317 CG TYR A 16 -0.768 -8.909 8.077 1.00 0.00 C ATOM 318 CD1 TYR A 16 0.206 -7.919 8.103 1.00 0.00 C ATOM 319 CD2 TYR A 16 -0.945 -9.685 9.216 1.00 0.00 C ATOM 320 CE1 TYR A 16 0.980 -7.709 9.228 1.00 0.00 C ATOM 321 CE2 TYR A 16 -0.175 -9.480 10.346 1.00 0.00 C ATOM 322 CZ TYR A 16 0.786 -8.490 10.346 1.00 0.00 C ATOM 323 OH TYR A 16 1.554 -8.283 11.468 1.00 0.00 O ATOM 0 H TYR A 16 -1.162 -7.529 4.240 1.00 0.00 H new ATOM 0 HA TYR A 16 0.132 -8.604 5.699 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.378 -8.363 6.789 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.130 -10.092 6.938 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.361 -7.303 7.229 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.696 -10.461 9.219 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.734 -6.936 9.231 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.325 -10.091 11.224 1.00 0.00 H new ATOM 0 HH TYR A 16 1.290 -8.917 12.167 1.00 0.00 H new ATOM 333 N ARG A 17 0.751 -10.773 4.660 1.00 0.00 N ATOM 334 CA ARG A 17 1.195 -12.096 4.231 1.00 0.00 C ATOM 335 C ARG A 17 1.010 -13.125 5.344 1.00 0.00 C ATOM 336 O ARG A 17 0.731 -14.299 5.024 1.00 0.00 O ATOM 337 CB ARG A 17 2.664 -12.048 3.799 1.00 0.00 C ATOM 338 CG ARG A 17 2.914 -12.650 2.426 1.00 0.00 C ATOM 339 CD ARG A 17 2.067 -11.975 1.361 1.00 0.00 C ATOM 340 NE ARG A 17 2.746 -11.931 0.068 1.00 0.00 N ATOM 341 CZ ARG A 17 3.712 -11.066 -0.234 1.00 0.00 C ATOM 342 NH1 ARG A 17 4.115 -10.172 0.660 1.00 0.00 N ATOM 343 NH2 ARG A 17 4.276 -11.096 -1.435 1.00 0.00 N ATOM 344 OXT ARG A 17 1.148 -12.745 6.526 1.00 0.00 O ATOM 0 H ARG A 17 1.456 -10.042 4.569 1.00 0.00 H new ATOM 0 HA ARG A 17 0.583 -12.398 3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.000 -11.011 3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.268 -12.579 4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.969 -12.551 2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.690 -13.717 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.123 -12.509 1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.826 -10.961 1.679 1.00 0.00 H new ATOM 0 HE ARG A 17 2.463 -12.603 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.684 -10.145 1.584 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.856 -9.512 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.969 -11.781 -2.125 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.016 -10.434 -1.668 1.00 0.00 H new TER 358 ARG A 17