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 5:sc= -3.63! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.993 -6.069 8.824 1.00 0.00 N ATOM 2 CA ARG A 1 4.622 -5.490 8.729 1.00 0.00 C ATOM 3 C ARG A 1 4.671 -3.976 8.958 1.00 0.00 C ATOM 4 O ARG A 1 5.136 -3.509 9.979 1.00 0.00 O ATOM 5 CB ARG A 1 3.825 -6.174 9.840 1.00 0.00 C ATOM 6 CG ARG A 1 2.475 -6.639 9.290 1.00 0.00 C ATOM 7 CD ARG A 1 1.742 -7.453 10.357 1.00 0.00 C ATOM 8 NE ARG A 1 1.321 -6.456 11.380 1.00 0.00 N ATOM 9 CZ ARG A 1 0.064 -6.120 11.484 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.787 -6.941 12.035 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.342 -4.962 11.037 1.00 0.00 N ATOM 0 H1 ARG A 1 5.948 -7.096 8.667 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.604 -5.635 8.103 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.385 -5.880 9.769 1.00 0.00 H new ATOM 0 HA ARG A 1 4.173 -5.649 7.748 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.383 -7.025 10.231 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.673 -5.484 10.670 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.874 -5.778 8.997 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.624 -7.243 8.395 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.882 -7.973 9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.393 -8.213 10.790 1.00 0.00 H new ATOM 0 HE ARG A 1 2.014 -6.036 11.999 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.470 -7.845 12.384 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.769 -6.679 12.116 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.323 -4.320 10.606 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.324 -4.700 11.118 1.00 0.00 H new ATOM 27 N ARG A 2 4.194 -3.208 8.016 1.00 0.00 N ATOM 28 CA ARG A 2 4.210 -1.725 8.182 1.00 0.00 C ATOM 29 C ARG A 2 3.559 -1.049 6.972 1.00 0.00 C ATOM 30 O ARG A 2 3.622 -1.542 5.864 1.00 0.00 O ATOM 31 CB ARG A 2 5.692 -1.346 8.281 1.00 0.00 C ATOM 32 CG ARG A 2 6.388 -1.599 6.941 1.00 0.00 C ATOM 33 CD ARG A 2 7.597 -0.669 6.813 1.00 0.00 C ATOM 34 NE ARG A 2 8.779 -1.541 7.056 1.00 0.00 N ATOM 35 CZ ARG A 2 9.567 -1.304 8.070 1.00 0.00 C ATOM 36 NH1 ARG A 2 9.065 -1.164 9.266 1.00 0.00 N ATOM 37 NH2 ARG A 2 10.855 -1.209 7.886 1.00 0.00 N ATOM 0 H ARG A 2 3.794 -3.542 7.139 1.00 0.00 H new ATOM 0 HA ARG A 2 3.652 -1.404 9.062 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.790 -0.296 8.558 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.173 -1.929 9.066 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.707 -2.639 6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.693 -1.426 6.119 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.640 -0.211 5.825 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.549 0.143 7.539 1.00 0.00 H new ATOM 0 HE ARG A 2 8.973 -2.323 6.431 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.058 -1.240 9.408 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.680 -0.979 10.059 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.246 -1.320 6.950 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.471 -1.024 8.678 1.00 0.00 H new ATOM 51 N TRP A 3 2.930 0.077 7.177 1.00 0.00 N ATOM 52 CA TRP A 3 2.275 0.783 6.039 1.00 0.00 C ATOM 53 C TRP A 3 1.514 -0.219 5.166 1.00 0.00 C ATOM 54 O TRP A 3 2.024 -0.709 4.179 1.00 0.00 O ATOM 55 CB TRP A 3 3.419 1.421 5.247 1.00 0.00 C ATOM 56 CG TRP A 3 4.403 2.042 6.189 1.00 0.00 C ATOM 57 CD1 TRP A 3 5.747 2.007 6.041 1.00 0.00 C ATOM 58 CD2 TRP A 3 4.146 2.784 7.416 1.00 0.00 C ATOM 59 NE1 TRP A 3 6.331 2.679 7.098 1.00 0.00 N ATOM 60 CE2 TRP A 3 5.386 3.177 7.973 1.00 0.00 C ATOM 61 CE3 TRP A 3 2.969 3.151 8.095 1.00 0.00 C ATOM 62 CZ2 TRP A 3 5.457 3.907 9.159 1.00 0.00 C ATOM 63 CZ3 TRP A 3 3.037 3.886 9.290 1.00 0.00 C ATOM 64 CH2 TRP A 3 4.279 4.263 9.821 1.00 0.00 C ATOM 0 H TRP A 3 2.842 0.538 8.083 1.00 0.00 H new ATOM 0 HA TRP A 3 1.554 1.527 6.378 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.914 0.668 4.634 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.026 2.177 4.567 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.277 1.531 5.229 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.338 2.793 7.217 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.007 2.866 7.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.416 4.195 9.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.128 4.162 9.803 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.325 4.828 10.740 1.00 0.00 H new ATOM 75 N CYS A 4 0.298 -0.528 5.523 1.00 0.00 N ATOM 76 CA CYS A 4 -0.492 -1.500 4.714 1.00 0.00 C ATOM 77 C CYS A 4 -1.940 -1.548 5.206 1.00 0.00 C ATOM 78 O CYS A 4 -2.208 -1.486 6.389 1.00 0.00 O ATOM 79 CB CYS A 4 0.194 -2.849 4.933 1.00 0.00 C ATOM 80 SG CYS A 4 -0.169 -3.946 3.540 1.00 0.00 S ATOM 0 H CYS A 4 -0.183 -0.150 6.339 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.526 -1.226 3.660 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.271 -2.710 5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.153 -3.298 5.863 1.00 0.00 H new ATOM 85 N PHE A 5 -2.874 -1.655 4.302 1.00 0.00 N ATOM 86 CA PHE A 5 -4.308 -1.705 4.710 1.00 0.00 C ATOM 87 C PHE A 5 -4.655 -0.480 5.560 1.00 0.00 C ATOM 88 O PHE A 5 -5.644 -0.462 6.266 1.00 0.00 O ATOM 89 CB PHE A 5 -4.441 -2.986 5.534 1.00 0.00 C ATOM 90 CG PHE A 5 -4.316 -4.186 4.627 1.00 0.00 C ATOM 91 CD1 PHE A 5 -5.228 -4.369 3.580 1.00 0.00 C ATOM 92 CD2 PHE A 5 -3.289 -5.115 4.831 1.00 0.00 C ATOM 93 CE1 PHE A 5 -5.112 -5.482 2.738 1.00 0.00 C ATOM 94 CE2 PHE A 5 -3.174 -6.228 3.989 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.085 -6.412 2.943 1.00 0.00 C ATOM 0 H PHE A 5 -2.707 -1.710 3.297 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.983 -1.701 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.670 -3.017 6.304 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.403 -3.003 6.046 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.020 -3.652 3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.585 -4.973 5.638 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.815 -5.623 1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.382 -6.945 4.147 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.996 -7.271 2.294 1.00 0.00 H new ATOM 105 N ARG A 6 -3.848 0.542 5.495 1.00 0.00 N ATOM 106 CA ARG A 6 -4.128 1.768 6.297 1.00 0.00 C ATOM 107 C ARG A 6 -3.070 2.835 6.004 1.00 0.00 C ATOM 108 O ARG A 6 -1.961 2.774 6.496 1.00 0.00 O ATOM 109 CB ARG A 6 -4.046 1.316 7.755 1.00 0.00 C ATOM 110 CG ARG A 6 -4.472 2.465 8.671 1.00 0.00 C ATOM 111 CD ARG A 6 -5.435 1.938 9.737 1.00 0.00 C ATOM 112 NE ARG A 6 -6.682 1.599 8.995 1.00 0.00 N ATOM 113 CZ ARG A 6 -7.715 2.394 9.059 1.00 0.00 C ATOM 114 NH1 ARG A 6 -7.675 3.563 8.480 1.00 0.00 N ATOM 115 NH2 ARG A 6 -8.789 2.020 9.700 1.00 0.00 N ATOM 0 H ARG A 6 -3.006 0.582 4.921 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.098 2.206 6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.690 0.451 7.915 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.029 1.005 7.994 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.597 2.910 9.144 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.953 3.250 8.088 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.025 1.063 10.241 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.624 2.689 10.504 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.728 0.746 8.437 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.837 3.855 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.482 4.185 8.530 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.821 1.106 10.151 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.596 2.642 9.750 1.00 0.00 H new ATOM 129 N VAL A 7 -3.403 3.810 5.204 1.00 0.00 N ATOM 130 CA VAL A 7 -2.414 4.876 4.879 1.00 0.00 C ATOM 131 C VAL A 7 -3.095 6.245 4.856 1.00 0.00 C ATOM 132 O VAL A 7 -3.869 6.551 3.972 1.00 0.00 O ATOM 133 CB VAL A 7 -1.888 4.514 3.491 1.00 0.00 C ATOM 134 CG1 VAL A 7 -0.850 5.549 3.053 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.237 3.130 3.537 1.00 0.00 C ATOM 0 H VAL A 7 -4.316 3.915 4.762 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.614 4.936 5.617 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.715 4.504 2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.474 5.291 2.063 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.312 6.536 3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.023 5.558 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.862 2.871 2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.410 3.140 4.247 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.975 2.391 3.850 1.00 0.00 H new ATOM 145 N CYS A 8 -2.812 7.070 5.825 1.00 0.00 N ATOM 146 CA CYS A 8 -3.444 8.422 5.860 1.00 0.00 C ATOM 147 C CYS A 8 -2.679 9.387 4.950 1.00 0.00 C ATOM 148 O CYS A 8 -1.532 9.706 5.190 1.00 0.00 O ATOM 149 CB CYS A 8 -3.353 8.875 7.319 1.00 0.00 C ATOM 150 SG CYS A 8 -4.715 8.147 8.267 1.00 0.00 S ATOM 0 H CYS A 8 -2.172 6.869 6.593 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.475 8.400 5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.397 8.572 7.746 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.397 9.963 7.376 1.00 0.00 H new ATOM 155 N TYR A 9 -3.310 9.852 3.907 1.00 0.00 N ATOM 156 CA TYR A 9 -2.623 10.796 2.979 1.00 0.00 C ATOM 157 C TYR A 9 -2.860 12.241 3.426 1.00 0.00 C ATOM 158 O TYR A 9 -3.131 13.112 2.625 1.00 0.00 O ATOM 159 CB TYR A 9 -3.266 10.545 1.614 1.00 0.00 C ATOM 160 CG TYR A 9 -2.220 10.671 0.533 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.450 11.836 0.436 1.00 0.00 C ATOM 162 CD2 TYR A 9 -2.020 9.623 -0.373 1.00 0.00 C ATOM 163 CE1 TYR A 9 -0.480 11.952 -0.567 1.00 0.00 C ATOM 164 CE2 TYR A 9 -1.050 9.739 -1.376 1.00 0.00 C ATOM 165 CZ TYR A 9 -0.280 10.905 -1.473 1.00 0.00 C ATOM 166 OH TYR A 9 0.676 11.019 -2.461 1.00 0.00 O ATOM 0 H TYR A 9 -4.271 9.620 3.657 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.544 10.643 2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.713 9.551 1.588 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.070 11.261 1.442 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.604 12.645 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.614 8.724 -0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.114 12.851 -0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.896 8.930 -2.074 1.00 0.00 H new ATOM 0 HH TYR A 9 0.685 10.202 -3.003 1.00 0.00 H new ATOM 176 N ARG A 10 -2.761 12.501 4.701 1.00 0.00 N ATOM 177 CA ARG A 10 -2.982 13.886 5.199 1.00 0.00 C ATOM 178 C ARG A 10 -4.385 14.366 4.820 1.00 0.00 C ATOM 179 O ARG A 10 -4.560 15.438 4.275 1.00 0.00 O ATOM 180 CB ARG A 10 -1.917 14.734 4.503 1.00 0.00 C ATOM 181 CG ARG A 10 -1.899 16.135 5.117 1.00 0.00 C ATOM 182 CD ARG A 10 -1.515 16.040 6.596 1.00 0.00 C ATOM 183 NE ARG A 10 -2.616 16.730 7.323 1.00 0.00 N ATOM 184 CZ ARG A 10 -3.267 16.106 8.266 1.00 0.00 C ATOM 185 NH1 ARG A 10 -2.634 15.302 9.076 1.00 0.00 N ATOM 186 NH2 ARG A 10 -4.553 16.284 8.398 1.00 0.00 N ATOM 0 H ARG A 10 -2.536 11.813 5.419 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.907 13.951 6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.938 14.266 4.609 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.127 14.796 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.188 16.767 4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.879 16.601 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.422 15.002 6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.555 16.519 6.786 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.861 17.691 7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.629 15.161 8.972 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.144 14.815 9.813 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.049 16.911 7.764 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.062 15.796 9.135 1.00 0.00 H new ATOM 200 N GLY A 11 -5.387 13.579 5.104 1.00 0.00 N ATOM 201 CA GLY A 11 -6.778 13.989 4.760 1.00 0.00 C ATOM 202 C GLY A 11 -7.694 12.764 4.795 1.00 0.00 C ATOM 203 O GLY A 11 -8.732 12.770 5.426 1.00 0.00 O ATOM 0 H GLY A 11 -5.302 12.670 5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.132 14.741 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.800 14.445 3.770 1.00 0.00 H new ATOM 207 N PHE A 12 -7.315 11.711 4.124 1.00 0.00 N ATOM 208 CA PHE A 12 -8.162 10.484 4.120 1.00 0.00 C ATOM 209 C PHE A 12 -7.281 9.235 4.211 1.00 0.00 C ATOM 210 O PHE A 12 -6.282 9.117 3.530 1.00 0.00 O ATOM 211 CB PHE A 12 -8.907 10.520 2.785 1.00 0.00 C ATOM 212 CG PHE A 12 -10.389 10.367 3.032 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.962 9.091 3.077 1.00 0.00 C ATOM 214 CD2 PHE A 12 -11.189 11.502 3.215 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.337 8.949 3.305 1.00 0.00 C ATOM 216 CE2 PHE A 12 -12.562 11.359 3.443 1.00 0.00 C ATOM 217 CZ PHE A 12 -13.136 10.083 3.489 1.00 0.00 C ATOM 0 H PHE A 12 -6.456 11.647 3.578 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.847 10.452 4.967 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.708 11.460 2.271 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.551 9.720 2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.345 8.216 2.936 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.746 12.487 3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.780 7.965 3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.180 12.234 3.584 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.196 9.974 3.667 1.00 0.00 H new ATOM 227 N CYS A 13 -7.643 8.302 5.049 1.00 0.00 N ATOM 228 CA CYS A 13 -6.825 7.062 5.184 1.00 0.00 C ATOM 229 C CYS A 13 -7.438 5.929 4.360 1.00 0.00 C ATOM 230 O CYS A 13 -8.635 5.719 4.368 1.00 0.00 O ATOM 231 CB CYS A 13 -6.859 6.723 6.674 1.00 0.00 C ATOM 232 SG CYS A 13 -5.172 6.449 7.270 1.00 0.00 S ATOM 0 H CYS A 13 -8.469 8.344 5.646 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.806 7.200 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.326 7.535 7.232 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.464 5.832 6.841 1.00 0.00 H new ATOM 237 N TYR A 14 -6.625 5.197 3.652 1.00 0.00 N ATOM 238 CA TYR A 14 -7.160 4.075 2.828 1.00 0.00 C ATOM 239 C TYR A 14 -6.391 2.785 3.125 1.00 0.00 C ATOM 240 O TYR A 14 -5.739 2.660 4.142 1.00 0.00 O ATOM 241 CB TYR A 14 -6.952 4.508 1.377 1.00 0.00 C ATOM 242 CG TYR A 14 -5.514 4.918 1.168 1.00 0.00 C ATOM 243 CD1 TYR A 14 -5.110 6.229 1.452 1.00 0.00 C ATOM 244 CD2 TYR A 14 -4.584 3.989 0.684 1.00 0.00 C ATOM 245 CE1 TYR A 14 -3.777 6.609 1.254 1.00 0.00 C ATOM 246 CE2 TYR A 14 -3.252 4.371 0.486 1.00 0.00 C ATOM 247 CZ TYR A 14 -2.848 5.681 0.771 1.00 0.00 C ATOM 248 OH TYR A 14 -1.535 6.056 0.575 1.00 0.00 O ATOM 0 H TYR A 14 -5.614 5.326 3.607 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.209 3.872 3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.208 3.690 0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.615 5.339 1.137 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.827 6.946 1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.895 2.978 0.464 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.466 7.619 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.535 3.655 0.113 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.406 6.973 0.895 1.00 0.00 H new ATOM 258 N ARG A 15 -6.464 1.824 2.245 1.00 0.00 N ATOM 259 CA ARG A 15 -5.740 0.543 2.480 1.00 0.00 C ATOM 260 C ARG A 15 -4.852 0.208 1.280 1.00 0.00 C ATOM 261 O ARG A 15 -5.327 0.001 0.181 1.00 0.00 O ATOM 262 CB ARG A 15 -6.839 -0.506 2.644 1.00 0.00 C ATOM 263 CG ARG A 15 -7.394 -0.448 4.069 1.00 0.00 C ATOM 264 CD ARG A 15 -8.880 -0.089 4.025 1.00 0.00 C ATOM 265 NE ARG A 15 -9.529 -1.230 3.319 1.00 0.00 N ATOM 266 CZ ARG A 15 -10.521 -1.011 2.500 1.00 0.00 C ATOM 267 NH1 ARG A 15 -11.322 0.001 2.701 1.00 0.00 N ATOM 268 NH2 ARG A 15 -10.713 -1.801 1.480 1.00 0.00 N ATOM 0 H ARG A 15 -6.993 1.871 1.374 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.088 0.591 3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.638 -0.327 1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.441 -1.500 2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.256 -1.410 4.563 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.848 0.292 4.653 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.286 0.037 5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.044 0.849 3.495 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.198 -2.182 3.476 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.172 0.620 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.098 0.173 2.061 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.087 -2.591 1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.489 -1.629 0.841 1.00 0.00 H new ATOM 282 N LYS A 16 -3.565 0.154 1.483 1.00 0.00 N ATOM 283 CA LYS A 16 -2.643 -0.167 0.355 1.00 0.00 C ATOM 284 C LYS A 16 -1.226 -0.400 0.882 1.00 0.00 C ATOM 285 O LYS A 16 -0.718 0.356 1.686 1.00 0.00 O ATOM 286 CB LYS A 16 -2.684 1.063 -0.551 1.00 0.00 C ATOM 287 CG LYS A 16 -3.251 0.673 -1.917 1.00 0.00 C ATOM 288 CD LYS A 16 -2.384 1.278 -3.022 1.00 0.00 C ATOM 289 CE LYS A 16 -1.799 0.157 -3.884 1.00 0.00 C ATOM 290 NZ LYS A 16 -0.438 -0.083 -3.330 1.00 0.00 N ATOM 0 H LYS A 16 -3.111 0.318 2.381 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.937 -1.073 -0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.300 1.840 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.682 1.476 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.278 -0.412 -2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.278 1.027 -2.011 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.979 1.952 -3.638 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.581 1.872 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.412 -0.743 -3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.753 0.449 -4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.028 -0.840 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.124 0.789 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.514 -0.366 -2.332 1.00 0.00 H new ATOM 304 N CYS A 17 -0.583 -1.443 0.433 1.00 0.00 N ATOM 305 CA CYS A 17 0.802 -1.727 0.908 1.00 0.00 C ATOM 306 C CYS A 17 1.823 -1.033 0.002 1.00 0.00 C ATOM 307 O CYS A 17 2.072 -1.457 -1.108 1.00 0.00 O ATOM 308 CB CYS A 17 0.952 -3.246 0.819 1.00 0.00 C ATOM 309 SG CYS A 17 1.509 -3.891 2.416 1.00 0.00 S ATOM 0 H CYS A 17 -0.956 -2.111 -0.242 1.00 0.00 H new ATOM 0 HA CYS A 17 0.973 -1.361 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.001 -3.701 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.668 -3.507 0.040 1.00 0.00 H new ATOM 314 N ARG A 18 2.416 0.032 0.469 1.00 0.00 N ATOM 315 CA ARG A 18 3.421 0.752 -0.365 1.00 0.00 C ATOM 316 C ARG A 18 4.655 1.094 0.474 1.00 0.00 C ATOM 317 O ARG A 18 4.614 1.969 1.316 1.00 0.00 O ATOM 318 CB ARG A 18 2.714 2.028 -0.824 1.00 0.00 C ATOM 319 CG ARG A 18 3.708 2.926 -1.565 1.00 0.00 C ATOM 320 CD ARG A 18 3.778 4.289 -0.874 1.00 0.00 C ATOM 321 NE ARG A 18 2.867 5.166 -1.662 1.00 0.00 N ATOM 322 CZ ARG A 18 2.435 6.286 -1.151 1.00 0.00 C ATOM 323 NH1 ARG A 18 3.252 7.059 -0.487 1.00 0.00 N ATOM 324 NH2 ARG A 18 1.186 6.633 -1.302 1.00 0.00 N ATOM 0 H ARG A 18 2.248 0.435 1.391 1.00 0.00 H new ATOM 0 HA ARG A 18 3.766 0.152 -1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.877 1.778 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.301 2.557 0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.694 2.462 -1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.400 3.048 -2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.459 4.221 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.796 4.678 -0.871 1.00 0.00 H new ATOM 0 HE ARG A 18 2.581 4.891 -2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.228 6.787 -0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.914 7.935 -0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.548 6.029 -1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.848 7.509 -0.903 1.00 0.00 H new HETATM 338 N NH2 A 19 5.763 0.433 0.276 1.00 0.00 N TER 341 NH2 A 19