USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 169 hydrogens (2 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.005 -7.918 6.763 1.00 0.00 N ATOM 2 CA ARG A 1 -1.208 -7.127 6.403 1.00 0.00 C ATOM 3 C ARG A 1 -2.333 -8.061 5.950 1.00 0.00 C ATOM 4 O ARG A 1 -2.187 -8.814 5.008 1.00 0.00 O ATOM 5 CB ARG A 1 -0.764 -6.224 5.251 1.00 0.00 C ATOM 6 CG ARG A 1 -1.859 -5.199 4.953 1.00 0.00 C ATOM 7 CD ARG A 1 -1.218 -3.858 4.588 1.00 0.00 C ATOM 8 NE ARG A 1 -1.192 -3.838 3.100 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.393 -3.021 2.471 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.109 -1.857 2.991 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.125 -3.366 1.325 1.00 0.00 N ATOM 0 H1 ARG A 1 0.762 -7.273 7.069 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.225 -8.574 7.537 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.325 -8.459 5.935 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.592 -6.553 7.246 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.164 -5.715 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.561 -6.823 4.363 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.486 -5.549 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.507 -5.080 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.796 -3.023 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.213 -3.775 5.002 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.800 -4.464 2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.512 -1.587 3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.516 -1.218 2.500 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.094 -4.276 0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.750 -2.726 0.834 1.00 0.00 H new ATOM 27 N ARG A 2 -3.455 -8.017 6.615 1.00 0.00 N ATOM 28 CA ARG A 2 -4.588 -8.902 6.223 1.00 0.00 C ATOM 29 C ARG A 2 -5.924 -8.233 6.557 1.00 0.00 C ATOM 30 O ARG A 2 -6.190 -7.890 7.692 1.00 0.00 O ATOM 31 CB ARG A 2 -4.403 -10.175 7.050 1.00 0.00 C ATOM 32 CG ARG A 2 -4.152 -11.360 6.116 1.00 0.00 C ATOM 33 CD ARG A 2 -3.383 -12.449 6.866 1.00 0.00 C ATOM 34 NE ARG A 2 -4.204 -13.680 6.704 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.622 -14.837 6.541 1.00 0.00 C ATOM 36 NH1 ARG A 2 -2.653 -14.963 5.676 1.00 0.00 N ATOM 37 NH2 ARG A 2 -4.008 -15.867 7.242 1.00 0.00 N ATOM 0 H ARG A 2 -3.636 -7.407 7.412 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.597 -9.110 5.153 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.565 -10.056 7.737 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.289 -10.359 7.657 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.100 -11.756 5.751 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.585 -11.035 5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.384 -12.583 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.260 -12.192 7.918 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.222 -13.619 6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.351 -14.158 5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.198 -15.867 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.765 -15.769 7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.553 -16.771 7.114 1.00 0.00 H new ATOM 51 N TRP A 3 -6.765 -8.043 5.578 1.00 0.00 N ATOM 52 CA TRP A 3 -8.083 -7.396 5.839 1.00 0.00 C ATOM 53 C TRP A 3 -7.880 -5.962 6.334 1.00 0.00 C ATOM 54 O TRP A 3 -7.201 -5.723 7.314 1.00 0.00 O ATOM 55 CB TRP A 3 -8.744 -8.246 6.929 1.00 0.00 C ATOM 56 CG TRP A 3 -8.549 -9.699 6.626 1.00 0.00 C ATOM 57 CD1 TRP A 3 -8.307 -10.657 7.550 1.00 0.00 C ATOM 58 CD2 TRP A 3 -8.573 -10.372 5.334 1.00 0.00 C ATOM 59 NE1 TRP A 3 -8.182 -11.876 6.907 1.00 0.00 N ATOM 60 CE2 TRP A 3 -8.337 -11.752 5.541 1.00 0.00 C ATOM 61 CE3 TRP A 3 -8.774 -9.925 4.015 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -8.302 -12.656 4.479 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -8.740 -10.832 2.944 1.00 0.00 C ATOM 64 CH2 TRP A 3 -8.504 -12.195 3.175 1.00 0.00 C ATOM 0 H TRP A 3 -6.597 -8.308 4.607 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.695 -7.342 4.939 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.313 -8.007 7.901 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.808 -8.017 6.987 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.225 -10.497 8.615 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.998 -12.758 7.384 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.956 -8.877 3.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.120 -13.705 4.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.897 -10.478 1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.478 -12.887 2.347 1.00 0.00 H new ATOM 75 N CYS A 4 -8.462 -5.004 5.665 1.00 0.00 N ATOM 76 CA CYS A 4 -8.300 -3.581 6.105 1.00 0.00 C ATOM 77 C CYS A 4 -6.849 -3.133 5.926 1.00 0.00 C ATOM 78 O CYS A 4 -5.921 -3.863 6.211 1.00 0.00 O ATOM 79 CB CYS A 4 -8.680 -3.581 7.586 1.00 0.00 C ATOM 80 SG CYS A 4 -9.605 -2.074 7.972 1.00 0.00 S ATOM 0 H CYS A 4 -9.041 -5.140 4.836 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.917 -2.896 5.523 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.282 -4.459 7.818 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.783 -3.638 8.203 1.00 0.00 H new ATOM 85 N PHE A 5 -6.648 -1.932 5.456 1.00 0.00 N ATOM 86 CA PHE A 5 -5.257 -1.429 5.259 1.00 0.00 C ATOM 87 C PHE A 5 -4.975 -0.270 6.218 1.00 0.00 C ATOM 88 O PHE A 5 -5.523 -0.201 7.301 1.00 0.00 O ATOM 89 CB PHE A 5 -5.212 -0.949 3.808 1.00 0.00 C ATOM 90 CG PHE A 5 -5.729 -2.041 2.901 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.914 -3.134 2.585 1.00 0.00 C ATOM 92 CD2 PHE A 5 -7.023 -1.959 2.374 1.00 0.00 C ATOM 93 CE1 PHE A 5 -5.393 -4.145 1.745 1.00 0.00 C ATOM 94 CE2 PHE A 5 -7.503 -2.970 1.533 1.00 0.00 C ATOM 95 CZ PHE A 5 -6.688 -4.063 1.218 1.00 0.00 C ATOM 0 H PHE A 5 -7.386 -1.277 5.200 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.507 -2.195 5.458 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.816 -0.049 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.191 -0.685 3.532 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.915 -3.197 2.990 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.652 -1.115 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.764 -4.989 1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.502 -2.906 1.127 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.057 -4.843 0.569 1.00 0.00 H new ATOM 105 N ARG A 6 -4.125 0.641 5.830 1.00 0.00 N ATOM 106 CA ARG A 6 -3.812 1.795 6.723 1.00 0.00 C ATOM 107 C ARG A 6 -2.853 2.762 6.025 1.00 0.00 C ATOM 108 O ARG A 6 -1.662 2.531 5.960 1.00 0.00 O ATOM 109 CB ARG A 6 -3.146 1.176 7.952 1.00 0.00 C ATOM 110 CG ARG A 6 -2.571 2.285 8.834 1.00 0.00 C ATOM 111 CD ARG A 6 -2.663 1.869 10.304 1.00 0.00 C ATOM 112 NE ARG A 6 -1.497 0.968 10.521 1.00 0.00 N ATOM 113 CZ ARG A 6 -0.990 0.835 11.717 1.00 0.00 C ATOM 114 NH1 ARG A 6 -1.778 0.741 12.752 1.00 0.00 N ATOM 115 NH2 ARG A 6 0.304 0.795 11.876 1.00 0.00 N ATOM 0 H ARG A 6 -3.634 0.637 4.936 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.703 2.366 6.985 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.872 0.589 8.515 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.353 0.494 7.644 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.533 2.477 8.564 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.119 3.213 8.673 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.620 2.736 10.963 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.602 1.356 10.512 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.095 0.455 9.736 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.790 0.771 12.627 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.382 0.637 13.686 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.920 0.868 11.066 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.700 0.691 12.810 1.00 0.00 H new ATOM 129 N VAL A 7 -3.363 3.844 5.502 1.00 0.00 N ATOM 130 CA VAL A 7 -2.481 4.827 4.811 1.00 0.00 C ATOM 131 C VAL A 7 -3.142 6.206 4.793 1.00 0.00 C ATOM 132 O VAL A 7 -3.934 6.516 3.926 1.00 0.00 O ATOM 133 CB VAL A 7 -2.323 4.286 3.389 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.732 5.375 2.492 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.386 3.077 3.406 1.00 0.00 C ATOM 0 H VAL A 7 -4.353 4.090 5.524 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.519 4.943 5.310 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.298 3.986 3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.619 4.990 1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.398 6.238 2.480 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.757 5.674 2.877 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.272 2.690 2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.412 3.377 3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.805 2.301 4.046 1.00 0.00 H new ATOM 145 N CYS A 8 -2.824 7.038 5.747 1.00 0.00 N ATOM 146 CA CYS A 8 -3.435 8.399 5.786 1.00 0.00 C ATOM 147 C CYS A 8 -2.676 9.349 4.858 1.00 0.00 C ATOM 148 O CYS A 8 -1.492 9.573 5.016 1.00 0.00 O ATOM 149 CB CYS A 8 -3.306 8.853 7.241 1.00 0.00 C ATOM 150 SG CYS A 8 -4.570 8.032 8.244 1.00 0.00 S ATOM 0 H CYS A 8 -2.168 6.835 6.501 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.473 8.393 5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.313 8.614 7.621 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.420 9.935 7.307 1.00 0.00 H new ATOM 155 N TYR A 9 -3.349 9.909 3.891 1.00 0.00 N ATOM 156 CA TYR A 9 -2.668 10.847 2.952 1.00 0.00 C ATOM 157 C TYR A 9 -2.915 12.295 3.382 1.00 0.00 C ATOM 158 O TYR A 9 -3.202 13.153 2.569 1.00 0.00 O ATOM 159 CB TYR A 9 -3.306 10.574 1.591 1.00 0.00 C ATOM 160 CG TYR A 9 -2.518 11.282 0.514 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.296 10.755 0.080 1.00 0.00 C ATOM 162 CD2 TYR A 9 -3.011 12.464 -0.050 1.00 0.00 C ATOM 163 CE1 TYR A 9 -0.566 11.411 -0.918 1.00 0.00 C ATOM 164 CE2 TYR A 9 -2.281 13.121 -1.049 1.00 0.00 C ATOM 165 CZ TYR A 9 -1.058 12.594 -1.483 1.00 0.00 C ATOM 166 OH TYR A 9 -0.340 13.241 -2.467 1.00 0.00 O ATOM 0 H TYR A 9 -4.341 9.758 3.710 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.588 10.702 2.932 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.327 9.502 1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.340 10.919 1.586 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.916 9.842 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.954 12.870 0.285 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.377 11.005 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.661 14.033 -1.484 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.824 14.045 -2.750 1.00 0.00 H new ATOM 176 N ARG A 10 -2.806 12.573 4.651 1.00 0.00 N ATOM 177 CA ARG A 10 -3.036 13.962 5.135 1.00 0.00 C ATOM 178 C ARG A 10 -4.503 14.356 4.941 1.00 0.00 C ATOM 179 O ARG A 10 -4.811 15.428 4.461 1.00 0.00 O ATOM 180 CB ARG A 10 -2.126 14.839 4.273 1.00 0.00 C ATOM 181 CG ARG A 10 -1.228 15.687 5.178 1.00 0.00 C ATOM 182 CD ARG A 10 -2.094 16.497 6.144 1.00 0.00 C ATOM 183 NE ARG A 10 -1.482 16.279 7.484 1.00 0.00 N ATOM 184 CZ ARG A 10 -1.168 17.300 8.232 1.00 0.00 C ATOM 185 NH1 ARG A 10 -1.992 18.305 8.345 1.00 0.00 N ATOM 186 NH2 ARG A 10 -0.029 17.316 8.870 1.00 0.00 N ATOM 0 H ARG A 10 -2.567 11.896 5.376 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.818 14.069 6.198 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.516 14.216 3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.726 15.484 3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.546 15.045 5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.614 16.356 4.575 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.098 17.554 5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.130 16.159 6.123 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.308 15.331 7.817 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.883 18.293 7.848 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.746 19.103 8.930 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.615 16.530 8.783 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.217 18.115 9.455 1.00 0.00 H new ATOM 200 N GLY A 11 -5.410 13.494 5.312 1.00 0.00 N ATOM 201 CA GLY A 11 -6.857 13.818 5.150 1.00 0.00 C ATOM 202 C GLY A 11 -7.630 12.546 4.797 1.00 0.00 C ATOM 203 O GLY A 11 -8.716 12.312 5.286 1.00 0.00 O ATOM 0 H GLY A 11 -5.213 12.580 5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.249 14.250 6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.988 14.565 4.367 1.00 0.00 H new ATOM 207 N PHE A 12 -7.078 11.722 3.948 1.00 0.00 N ATOM 208 CA PHE A 12 -7.783 10.465 3.563 1.00 0.00 C ATOM 209 C PHE A 12 -7.029 9.248 4.106 1.00 0.00 C ATOM 210 O PHE A 12 -5.856 9.067 3.848 1.00 0.00 O ATOM 211 CB PHE A 12 -7.779 10.460 2.035 1.00 0.00 C ATOM 212 CG PHE A 12 -9.029 9.781 1.529 1.00 0.00 C ATOM 213 CD1 PHE A 12 -9.401 8.531 2.039 1.00 0.00 C ATOM 214 CD2 PHE A 12 -9.817 10.400 0.551 1.00 0.00 C ATOM 215 CE1 PHE A 12 -10.560 7.901 1.570 1.00 0.00 C ATOM 216 CE2 PHE A 12 -10.976 9.771 0.083 1.00 0.00 C ATOM 217 CZ PHE A 12 -11.348 8.521 0.593 1.00 0.00 C ATOM 0 H PHE A 12 -6.170 11.864 3.505 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.794 10.418 3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.729 11.481 1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.895 9.940 1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.794 8.053 2.794 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.530 11.364 0.157 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.846 6.936 1.962 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.583 10.249 -0.671 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.243 8.035 0.233 1.00 0.00 H new ATOM 227 N CYS A 13 -7.694 8.412 4.857 1.00 0.00 N ATOM 228 CA CYS A 13 -7.014 7.208 5.415 1.00 0.00 C ATOM 229 C CYS A 13 -7.673 5.934 4.884 1.00 0.00 C ATOM 230 O CYS A 13 -8.881 5.811 4.857 1.00 0.00 O ATOM 231 CB CYS A 13 -7.198 7.316 6.930 1.00 0.00 C ATOM 232 SG CYS A 13 -6.314 8.771 7.544 1.00 0.00 S ATOM 0 H CYS A 13 -8.678 8.511 5.108 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.962 7.161 5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.258 7.392 7.174 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.822 6.417 7.418 1.00 0.00 H new ATOM 237 N TYR A 14 -6.885 4.984 4.461 1.00 0.00 N ATOM 238 CA TYR A 14 -7.463 3.717 3.932 1.00 0.00 C ATOM 239 C TYR A 14 -8.057 2.888 5.074 1.00 0.00 C ATOM 240 O TYR A 14 -7.376 2.536 6.016 1.00 0.00 O ATOM 241 CB TYR A 14 -6.285 2.982 3.292 1.00 0.00 C ATOM 242 CG TYR A 14 -6.562 2.771 1.823 1.00 0.00 C ATOM 243 CD1 TYR A 14 -6.351 3.815 0.914 1.00 0.00 C ATOM 244 CD2 TYR A 14 -7.030 1.533 1.370 1.00 0.00 C ATOM 245 CE1 TYR A 14 -6.609 3.620 -0.448 1.00 0.00 C ATOM 246 CE2 TYR A 14 -7.288 1.337 0.008 1.00 0.00 C ATOM 247 CZ TYR A 14 -7.077 2.381 -0.901 1.00 0.00 C ATOM 248 OH TYR A 14 -7.332 2.187 -2.243 1.00 0.00 O ATOM 0 H TYR A 14 -5.866 5.031 4.459 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.268 3.896 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.369 3.559 3.421 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.130 2.022 3.785 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.989 4.771 1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.192 0.728 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.447 4.425 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.650 0.381 -0.341 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.649 1.271 -2.387 1.00 0.00 H new ATOM 258 N ARG A 15 -9.322 2.575 4.997 1.00 0.00 N ATOM 259 CA ARG A 15 -9.956 1.770 6.080 1.00 0.00 C ATOM 260 C ARG A 15 -11.113 0.941 5.515 1.00 0.00 C ATOM 261 O ARG A 15 -12.270 1.262 5.703 1.00 0.00 O ATOM 262 CB ARG A 15 -10.475 2.799 7.086 1.00 0.00 C ATOM 263 CG ARG A 15 -9.893 2.500 8.468 1.00 0.00 C ATOM 264 CD ARG A 15 -8.574 3.256 8.642 1.00 0.00 C ATOM 265 NE ARG A 15 -8.580 3.719 10.057 1.00 0.00 N ATOM 266 CZ ARG A 15 -7.812 4.709 10.423 1.00 0.00 C ATOM 267 NH1 ARG A 15 -6.665 4.898 9.830 1.00 0.00 N ATOM 268 NH2 ARG A 15 -8.191 5.509 11.381 1.00 0.00 N ATOM 0 H ARG A 15 -9.943 2.841 4.233 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.257 1.069 6.537 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.195 3.804 6.771 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.564 2.769 7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.599 2.797 9.243 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.728 1.428 8.580 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.719 2.610 8.442 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.507 4.097 7.952 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.184 3.263 10.740 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.369 4.272 9.081 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.065 5.671 10.116 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.088 5.361 11.844 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.591 6.283 11.667 1.00 0.00 H new ATOM 282 N LYS A 16 -10.810 -0.126 4.826 1.00 0.00 N ATOM 283 CA LYS A 16 -11.891 -0.975 4.252 1.00 0.00 C ATOM 284 C LYS A 16 -11.826 -2.386 4.842 1.00 0.00 C ATOM 285 O LYS A 16 -10.875 -3.113 4.635 1.00 0.00 O ATOM 286 CB LYS A 16 -11.613 -1.009 2.748 1.00 0.00 C ATOM 287 CG LYS A 16 -12.875 -0.597 1.986 1.00 0.00 C ATOM 288 CD LYS A 16 -13.305 -1.735 1.058 1.00 0.00 C ATOM 289 CE LYS A 16 -14.643 -1.383 0.404 1.00 0.00 C ATOM 290 NZ LYS A 16 -15.651 -2.217 1.118 1.00 0.00 N ATOM 0 H LYS A 16 -9.860 -0.446 4.636 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.884 -0.584 4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.792 -0.335 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.304 -2.010 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.676 -0.363 2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.684 0.306 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.547 -1.901 0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.397 -2.663 1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.865 -0.321 0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.631 -1.605 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -16.596 -2.031 0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.417 -3.223 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.644 -1.979 2.130 1.00 0.00 H new ATOM 304 N CYS A 17 -12.830 -2.777 5.577 1.00 0.00 N ATOM 305 CA CYS A 17 -12.825 -4.141 6.182 1.00 0.00 C ATOM 306 C CYS A 17 -14.087 -4.351 7.021 1.00 0.00 C ATOM 307 O CYS A 17 -14.633 -3.423 7.584 1.00 0.00 O ATOM 308 CB CYS A 17 -11.579 -4.178 7.068 1.00 0.00 C ATOM 309 SG CYS A 17 -11.524 -2.691 8.098 1.00 0.00 S ATOM 0 H CYS A 17 -13.654 -2.212 5.785 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.811 -4.927 5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.594 -5.068 7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.683 -4.239 6.451 1.00 0.00 H new ATOM 314 N ARG A 18 -14.555 -5.567 7.109 1.00 0.00 N ATOM 315 CA ARG A 18 -15.782 -5.838 7.913 1.00 0.00 C ATOM 316 C ARG A 18 -16.923 -4.922 7.460 1.00 0.00 C ATOM 317 O ARG A 18 -17.327 -4.029 8.178 1.00 0.00 O ATOM 318 CB ARG A 18 -15.387 -5.531 9.357 1.00 0.00 C ATOM 319 CG ARG A 18 -15.059 -6.835 10.086 1.00 0.00 C ATOM 320 CD ARG A 18 -15.906 -6.939 11.357 1.00 0.00 C ATOM 321 NE ARG A 18 -15.636 -8.304 11.888 1.00 0.00 N ATOM 322 CZ ARG A 18 -16.599 -8.991 12.440 1.00 0.00 C ATOM 323 NH1 ARG A 18 -17.442 -9.650 11.693 1.00 0.00 N ATOM 324 NH2 ARG A 18 -16.718 -9.019 13.739 1.00 0.00 N ATOM 0 H ARG A 18 -14.141 -6.384 6.659 1.00 0.00 H new ATOM 0 HA ARG A 18 -16.133 -6.863 7.798 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.524 -4.865 9.375 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.200 -5.013 9.865 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.256 -7.687 9.435 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.999 -6.865 10.339 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.629 -6.172 12.080 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.965 -6.803 11.138 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.699 -8.702 11.820 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.349 -9.628 10.678 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.194 -10.187 12.125 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.059 -8.504 14.323 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.470 -9.556 14.171 1.00 0.00 H new HETATM 338 N NH2 A 19 -17.462 -5.108 6.287 1.00 0.00 N TER 341 NH2 A 19