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+ 172:sc= 0 (180deg=-0.0719) USER MOD Single : A 3 TYR OH : rot 59:sc= -1.08 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 30:sc= -1.35 USER MOD Single : A 13 TYR OH : rot -50:sc= -2.52! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.184 -11.222 6.110 1.00 0.00 N ATOM 2 CA LYS A 1 -5.168 -10.643 4.740 1.00 0.00 C ATOM 3 C LYS A 1 -4.427 -9.310 4.712 1.00 0.00 C ATOM 4 O LYS A 1 -4.759 -8.388 5.455 1.00 0.00 O ATOM 5 CB LYS A 1 -6.614 -10.455 4.274 1.00 0.00 C ATOM 6 CG LYS A 1 -6.735 -9.842 2.889 1.00 0.00 C ATOM 7 CD LYS A 1 -5.950 -10.635 1.855 1.00 0.00 C ATOM 8 CE LYS A 1 -6.478 -12.054 1.721 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.844 -12.086 1.131 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.695 -12.128 6.098 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.208 -11.379 6.432 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.661 -10.564 6.759 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.642 -11.323 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.116 -11.422 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.137 -9.821 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.785 -9.803 2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.372 -8.814 2.912 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.007 -10.132 0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.898 -10.663 2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.800 -12.636 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.495 -12.529 2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.113 -13.071 0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.522 -11.671 1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.853 -11.539 0.247 1.00 0.00 H new ATOM 25 N TRP A 2 -3.419 -9.219 3.848 1.00 0.00 N ATOM 26 CA TRP A 2 -2.630 -8.006 3.719 1.00 0.00 C ATOM 27 C TRP A 2 -3.506 -6.821 3.304 1.00 0.00 C ATOM 28 O TRP A 2 -4.719 -6.830 3.519 1.00 0.00 O ATOM 29 CB TRP A 2 -1.519 -8.238 2.690 1.00 0.00 C ATOM 30 CG TRP A 2 -1.997 -8.296 1.281 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.284 -8.324 0.850 1.00 0.00 C ATOM 32 CD2 TRP A 2 -1.178 -8.339 0.118 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.314 -8.365 -0.515 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.032 -8.377 -0.992 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.199 -8.341 -0.088 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.554 -8.419 -2.299 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.680 -8.384 -1.383 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.197 -8.422 -2.476 1.00 0.00 C ATOM 0 H TRP A 2 -3.132 -9.976 3.227 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.188 -7.766 4.686 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.783 -7.439 2.780 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.008 -9.171 2.928 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.154 -8.315 1.490 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.158 -8.384 -1.087 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.880 -8.309 0.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.229 -8.448 -3.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.746 -8.388 -1.555 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.206 -8.454 -3.477 1.00 0.00 H new ATOM 49 N TYR A 3 -2.888 -5.811 2.695 1.00 0.00 N ATOM 50 CA TYR A 3 -3.615 -4.635 2.237 1.00 0.00 C ATOM 51 C TYR A 3 -3.426 -4.448 0.725 1.00 0.00 C ATOM 52 O TYR A 3 -3.771 -5.340 -0.049 1.00 0.00 O ATOM 53 CB TYR A 3 -3.180 -3.391 3.029 1.00 0.00 C ATOM 54 CG TYR A 3 -1.699 -3.338 3.341 1.00 0.00 C ATOM 55 CD1 TYR A 3 -0.750 -3.746 2.412 1.00 0.00 C ATOM 56 CD2 TYR A 3 -1.252 -2.874 4.573 1.00 0.00 C ATOM 57 CE1 TYR A 3 0.601 -3.696 2.703 1.00 0.00 C ATOM 58 CE2 TYR A 3 0.095 -2.821 4.871 1.00 0.00 C ATOM 59 CZ TYR A 3 1.017 -3.232 3.932 1.00 0.00 C ATOM 60 OH TYR A 3 2.360 -3.180 4.227 1.00 0.00 O ATOM 0 H TYR A 3 -1.886 -5.786 2.509 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.680 -4.780 2.420 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.452 -2.500 2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.738 -3.357 3.965 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.073 -4.108 1.447 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.971 -2.549 5.310 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.326 -4.019 1.971 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.425 -2.460 5.834 1.00 0.00 H new ATOM 0 HH TYR A 3 2.815 -2.603 3.579 1.00 0.00 H new ATOM 70 N PHE A 4 -2.889 -3.299 0.302 1.00 0.00 N ATOM 71 CA PHE A 4 -2.675 -3.019 -1.116 1.00 0.00 C ATOM 72 C PHE A 4 -2.253 -1.554 -1.306 1.00 0.00 C ATOM 73 O PHE A 4 -1.409 -1.056 -0.563 1.00 0.00 O ATOM 74 CB PHE A 4 -3.943 -3.339 -1.929 1.00 0.00 C ATOM 75 CG PHE A 4 -5.136 -2.488 -1.576 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.346 -2.053 -0.277 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.049 -2.123 -2.553 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.435 -1.274 0.041 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.143 -1.341 -2.240 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.337 -0.914 -0.941 1.00 0.00 C ATOM 0 H PHE A 4 -2.595 -2.548 0.926 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.873 -3.658 -1.484 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.722 -3.213 -2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.202 -4.387 -1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.645 -2.329 0.497 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.903 -2.454 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.584 -0.944 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.847 -1.063 -3.011 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.191 -0.301 -0.694 1.00 0.00 H new ATOM 90 N ARG A 5 -2.836 -0.865 -2.293 1.00 0.00 N ATOM 91 CA ARG A 5 -2.502 0.533 -2.553 1.00 0.00 C ATOM 92 C ARG A 5 -2.461 1.351 -1.265 1.00 0.00 C ATOM 93 O ARG A 5 -1.388 1.624 -0.728 1.00 0.00 O ATOM 94 CB ARG A 5 -3.509 1.146 -3.533 1.00 0.00 C ATOM 95 CG ARG A 5 -3.643 0.368 -4.832 1.00 0.00 C ATOM 96 CD ARG A 5 -4.526 1.100 -5.832 1.00 0.00 C ATOM 97 NE ARG A 5 -3.939 1.121 -7.169 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.901 0.066 -7.979 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.414 -1.096 -7.590 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.349 0.170 -9.180 1.00 0.00 N ATOM 0 H ARG A 5 -3.539 -1.254 -2.921 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.507 0.558 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.485 1.203 -3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.206 2.168 -3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.656 0.209 -5.265 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.063 -0.616 -4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.503 0.619 -5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.688 2.123 -5.491 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.534 1.996 -7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.839 -1.182 -6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.383 -1.902 -8.214 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.953 1.059 -9.484 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.320 -0.639 -9.800 1.00 0.00 H new ATOM 114 N VAL A 6 -3.637 1.729 -0.779 1.00 0.00 N ATOM 115 CA VAL A 6 -3.768 2.515 0.447 1.00 0.00 C ATOM 116 C VAL A 6 -2.685 3.557 0.560 1.00 0.00 C ATOM 117 O VAL A 6 -1.588 3.285 1.051 1.00 0.00 O ATOM 118 CB VAL A 6 -3.682 1.639 1.682 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.998 2.434 2.941 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.598 0.445 1.548 1.00 0.00 C ATOM 0 H VAL A 6 -4.527 1.501 -1.221 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.745 2.994 0.390 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.658 1.275 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.929 1.781 3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.285 3.252 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.007 2.840 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.524 -0.173 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.626 0.787 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.306 -0.142 0.677 1.00 0.00 H new ATOM 130 N TYR A 7 -2.989 4.734 0.093 1.00 0.00 N ATOM 131 CA TYR A 7 -2.033 5.808 0.125 1.00 0.00 C ATOM 132 C TYR A 7 -2.709 7.144 0.018 1.00 0.00 C ATOM 133 O TYR A 7 -2.278 8.124 0.612 1.00 0.00 O ATOM 134 CB TYR A 7 -1.079 5.617 -1.036 1.00 0.00 C ATOM 135 CG TYR A 7 -1.270 6.593 -2.205 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.496 6.735 -2.865 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.206 7.362 -2.662 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.641 7.603 -3.930 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.348 8.237 -3.722 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.566 8.352 -4.354 1.00 0.00 C ATOM 141 OH TYR A 7 -1.707 9.217 -5.414 1.00 0.00 O ATOM 0 H TYR A 7 -3.892 4.976 -0.315 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.497 5.789 1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.058 5.713 -0.666 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.188 4.599 -1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.345 6.155 -2.535 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.755 7.273 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.595 7.694 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.493 8.828 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.854 9.669 -5.583 1.00 0.00 H new ATOM 151 N TYR A 8 -3.763 7.163 -0.767 1.00 0.00 N ATOM 152 CA TYR A 8 -4.522 8.365 -1.017 1.00 0.00 C ATOM 153 C TYR A 8 -3.571 9.518 -1.334 1.00 0.00 C ATOM 154 O TYR A 8 -3.236 9.765 -2.491 1.00 0.00 O ATOM 155 CB TYR A 8 -5.399 8.643 0.186 1.00 0.00 C ATOM 156 CG TYR A 8 -4.954 7.920 1.449 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.295 6.588 1.656 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.173 8.551 2.415 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.879 5.907 2.785 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.752 7.875 3.545 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.106 6.555 3.726 1.00 0.00 C ATOM 162 OH TYR A 8 -3.687 5.881 4.850 1.00 0.00 O ATOM 0 H TYR A 8 -4.119 6.339 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.171 8.245 -1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.409 9.716 0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.423 8.351 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.897 6.075 0.920 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.892 9.585 2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.158 4.874 2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.147 8.380 4.284 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.151 6.481 5.410 1.00 0.00 H new ATOM 172 N ARG A 9 -3.091 10.165 -0.297 1.00 0.00 N ATOM 173 CA ARG A 9 -2.118 11.229 -0.429 1.00 0.00 C ATOM 174 C ARG A 9 -0.898 10.828 0.384 1.00 0.00 C ATOM 175 O ARG A 9 -0.309 11.630 1.109 1.00 0.00 O ATOM 176 CB ARG A 9 -2.695 12.555 0.067 1.00 0.00 C ATOM 177 CG ARG A 9 -3.409 12.445 1.404 1.00 0.00 C ATOM 178 CD ARG A 9 -4.164 13.722 1.741 1.00 0.00 C ATOM 179 NE ARG A 9 -5.010 14.167 0.635 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.223 13.679 0.385 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.734 12.722 1.152 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.927 14.145 -0.636 1.00 0.00 N ATOM 0 H ARG A 9 -3.364 9.969 0.666 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.846 11.374 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.888 13.283 0.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.392 12.939 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.105 11.606 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.683 12.233 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.780 13.556 2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.452 14.508 1.992 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.649 14.895 0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.196 12.357 1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.664 12.353 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.540 14.878 -1.231 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.856 13.771 -0.828 1.00 0.00 H new ATOM 196 N GLY A 10 -0.570 9.542 0.277 1.00 0.00 N ATOM 197 CA GLY A 10 0.528 8.967 1.015 1.00 0.00 C ATOM 198 C GLY A 10 1.640 8.451 0.132 1.00 0.00 C ATOM 199 O GLY A 10 2.472 9.223 -0.342 1.00 0.00 O ATOM 0 H GLY A 10 -1.062 8.880 -0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.932 9.718 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.154 8.149 1.630 1.00 0.00 H new ATOM 203 N ILE A 11 1.649 7.136 -0.093 1.00 0.00 N ATOM 204 CA ILE A 11 2.676 6.516 -0.932 1.00 0.00 C ATOM 205 C ILE A 11 2.568 4.991 -1.008 1.00 0.00 C ATOM 206 O ILE A 11 3.442 4.277 -0.532 1.00 0.00 O ATOM 207 CB ILE A 11 4.108 6.913 -0.486 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.086 6.730 -1.655 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.592 6.160 0.752 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.715 5.589 -2.587 1.00 0.00 C ATOM 0 H ILE A 11 0.964 6.485 0.290 1.00 0.00 H new ATOM 0 HA ILE A 11 2.490 6.907 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 11 4.071 7.963 -0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.131 7.656 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.085 6.553 -1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.600 6.488 1.006 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.922 6.364 1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.600 5.090 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.451 5.520 -3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.698 4.653 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.729 5.774 -3.014 1.00 0.00 H new ATOM 222 N TYR A 12 1.522 4.505 -1.660 1.00 0.00 N ATOM 223 CA TYR A 12 1.312 3.056 -1.847 1.00 0.00 C ATOM 224 C TYR A 12 2.295 2.230 -1.020 1.00 0.00 C ATOM 225 O TYR A 12 3.450 2.052 -1.411 1.00 0.00 O ATOM 226 CB TYR A 12 1.474 2.685 -3.323 1.00 0.00 C ATOM 227 CG TYR A 12 0.232 2.898 -4.154 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.578 4.001 -3.945 1.00 0.00 C ATOM 229 CD2 TYR A 12 -0.125 1.996 -5.146 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.716 4.203 -4.705 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.260 2.189 -5.910 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.054 3.295 -5.685 1.00 0.00 C ATOM 233 OH TYR A 12 -3.184 3.493 -6.444 1.00 0.00 O ATOM 0 H TYR A 12 0.795 5.088 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 12 0.300 2.831 -1.511 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.287 3.274 -3.747 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.769 1.638 -3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.318 4.714 -3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.494 1.129 -5.324 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.337 5.069 -4.531 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.524 1.478 -6.679 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.357 4.454 -6.529 1.00 0.00 H new ATOM 243 N TYR A 13 1.848 1.751 0.130 1.00 0.00 N ATOM 244 CA TYR A 13 2.711 0.977 1.013 1.00 0.00 C ATOM 245 C TYR A 13 2.547 -0.523 0.785 1.00 0.00 C ATOM 246 O TYR A 13 2.791 -1.327 1.685 1.00 0.00 O ATOM 247 CB TYR A 13 2.410 1.327 2.469 1.00 0.00 C ATOM 248 CG TYR A 13 1.878 2.726 2.610 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.441 3.763 1.881 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.798 3.010 3.431 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.959 5.029 1.963 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.298 4.292 3.519 1.00 0.00 C ATOM 253 CZ TYR A 13 0.881 5.301 2.781 1.00 0.00 C ATOM 254 OH TYR A 13 0.389 6.581 2.869 1.00 0.00 O ATOM 0 H TYR A 13 0.897 1.883 0.474 1.00 0.00 H new ATOM 0 HA TYR A 13 3.745 1.234 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.684 0.620 2.870 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.318 1.222 3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.281 3.559 1.234 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.343 2.219 4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.418 5.821 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.544 4.505 4.161 1.00 0.00 H new ATOM 0 HH TYR A 13 1.126 7.203 3.044 1.00 0.00 H new ATOM 264 N ARG A 14 2.128 -0.895 -0.421 1.00 0.00 N ATOM 265 CA ARG A 14 1.925 -2.298 -0.762 1.00 0.00 C ATOM 266 C ARG A 14 3.212 -3.100 -0.592 1.00 0.00 C ATOM 267 O ARG A 14 4.311 -2.582 -0.785 1.00 0.00 O ATOM 268 CB ARG A 14 1.406 -2.428 -2.197 1.00 0.00 C ATOM 269 CG ARG A 14 2.445 -2.103 -3.260 1.00 0.00 C ATOM 270 CD ARG A 14 2.920 -3.355 -3.980 1.00 0.00 C ATOM 271 NE ARG A 14 4.321 -3.262 -4.381 1.00 0.00 N ATOM 272 CZ ARG A 14 5.079 -4.314 -4.678 1.00 0.00 C ATOM 273 NH1 ARG A 14 4.576 -5.541 -4.624 1.00 0.00 N ATOM 274 NH2 ARG A 14 6.346 -4.140 -5.031 1.00 0.00 N ATOM 0 H ARG A 14 1.923 -0.243 -1.178 1.00 0.00 H new ATOM 0 HA ARG A 14 1.180 -2.705 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.047 -3.446 -2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.550 -1.765 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.021 -1.406 -3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.296 -1.604 -2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.787 -4.219 -3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.302 -3.522 -4.862 1.00 0.00 H new ATOM 0 HE ARG A 14 4.744 -2.335 -4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.603 -5.682 -4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.163 -6.343 -4.853 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.739 -3.200 -5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.927 -4.947 -5.259 1.00 0.00 H new ATOM 288 N ARG A 15 3.061 -4.371 -0.229 1.00 0.00 N ATOM 289 CA ARG A 15 4.204 -5.254 -0.032 1.00 0.00 C ATOM 290 C ARG A 15 3.764 -6.715 -0.081 1.00 0.00 C ATOM 291 O ARG A 15 2.584 -7.020 0.079 1.00 0.00 O ATOM 292 CB ARG A 15 4.880 -4.956 1.307 1.00 0.00 C ATOM 293 CG ARG A 15 3.998 -5.242 2.512 1.00 0.00 C ATOM 294 CD ARG A 15 4.823 -5.444 3.774 1.00 0.00 C ATOM 295 NE ARG A 15 4.731 -6.814 4.275 1.00 0.00 N ATOM 296 CZ ARG A 15 3.698 -7.279 4.974 1.00 0.00 C ATOM 297 NH1 ARG A 15 2.667 -6.493 5.254 1.00 0.00 N ATOM 298 NH2 ARG A 15 3.697 -8.537 5.393 1.00 0.00 N ATOM 0 H ARG A 15 2.156 -4.812 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 15 4.919 -5.077 -0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.791 -5.550 1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.180 -3.908 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.303 -4.415 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.399 -6.132 2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.866 -5.203 3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.482 -4.753 4.545 1.00 0.00 H new ATOM 0 HE ARG A 15 5.503 -7.451 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.662 -5.525 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.879 -6.857 5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.487 -9.146 5.180 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.907 -8.895 5.929 1.00 0.00 H new ATOM 312 N TYR A 16 4.718 -7.612 -0.303 1.00 0.00 N ATOM 313 CA TYR A 16 4.419 -9.038 -0.372 1.00 0.00 C ATOM 314 C TYR A 16 4.387 -9.658 1.024 1.00 0.00 C ATOM 315 O TYR A 16 4.324 -8.948 2.028 1.00 0.00 O ATOM 316 CB TYR A 16 5.445 -9.753 -1.268 1.00 0.00 C ATOM 317 CG TYR A 16 6.658 -10.292 -0.533 1.00 0.00 C ATOM 318 CD1 TYR A 16 7.241 -9.581 0.508 1.00 0.00 C ATOM 319 CD2 TYR A 16 7.212 -11.517 -0.882 1.00 0.00 C ATOM 320 CE1 TYR A 16 8.343 -10.075 1.180 1.00 0.00 C ATOM 321 CE2 TYR A 16 8.314 -12.018 -0.215 1.00 0.00 C ATOM 322 CZ TYR A 16 8.876 -11.293 0.815 1.00 0.00 C ATOM 323 OH TYR A 16 9.972 -11.788 1.482 1.00 0.00 O ATOM 0 H TYR A 16 5.702 -7.379 -0.438 1.00 0.00 H new ATOM 0 HA TYR A 16 3.430 -9.162 -0.812 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.949 -10.579 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.782 -9.059 -2.038 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.826 -8.627 0.797 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.774 -12.087 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.785 -9.510 1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.733 -12.972 -0.499 1.00 0.00 H new ATOM 0 HH TYR A 16 10.221 -12.656 1.102 1.00 0.00 H new ATOM 333 N ARG A 17 4.436 -10.987 1.079 1.00 0.00 N ATOM 334 CA ARG A 17 4.417 -11.705 2.350 1.00 0.00 C ATOM 335 C ARG A 17 3.242 -11.259 3.216 1.00 0.00 C ATOM 336 O ARG A 17 3.237 -11.593 4.419 1.00 0.00 O ATOM 337 CB ARG A 17 5.736 -11.490 3.098 1.00 0.00 C ATOM 338 CG ARG A 17 6.373 -12.782 3.589 1.00 0.00 C ATOM 339 CD ARG A 17 6.612 -13.756 2.445 1.00 0.00 C ATOM 340 NE ARG A 17 7.524 -14.834 2.824 1.00 0.00 N ATOM 341 CZ ARG A 17 7.181 -15.853 3.609 1.00 0.00 C ATOM 342 NH1 ARG A 17 5.950 -15.939 4.097 1.00 0.00 N ATOM 343 NH2 ARG A 17 8.071 -16.790 3.903 1.00 0.00 N ATOM 344 OXT ARG A 17 2.339 -10.580 2.684 1.00 0.00 O ATOM 0 H ARG A 17 4.489 -11.589 0.257 1.00 0.00 H new ATOM 0 HA ARG A 17 4.297 -12.767 2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.437 -10.975 2.441 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.558 -10.835 3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.319 -12.558 4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.728 -13.246 4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.660 -14.182 2.127 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.022 -13.218 1.591 1.00 0.00 H new ATOM 0 HE ARG A 17 8.479 -14.804 2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.261 -15.222 3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.693 -16.722 4.698 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.018 -16.730 3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.809 -17.571 4.504 1.00 0.00 H new TER 358 ARG A 17