USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -164:sc= -0.237 (180deg=-0.617) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc=-0.00146 (180deg=-0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.674 0.530 2.217 1.00 0.00 N ATOM 2 CA LYS A 1 -11.912 -0.889 2.022 1.00 0.00 C ATOM 3 C LYS A 1 -11.127 -1.393 0.822 1.00 0.00 C ATOM 4 O LYS A 1 -11.221 -2.562 0.449 1.00 0.00 O ATOM 5 CB LYS A 1 -13.388 -1.130 1.768 1.00 0.00 C ATOM 6 CG LYS A 1 -14.300 -0.621 2.858 1.00 0.00 C ATOM 7 CD LYS A 1 -15.734 -0.842 2.474 1.00 0.00 C ATOM 8 CE LYS A 1 -16.680 -0.321 3.521 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.079 -0.562 3.136 1.00 0.00 N ATOM 0 H3 LYS A 1 -11.983 0.806 3.171 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.593 -1.420 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.665 -0.653 0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.553 -2.200 1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.083 -1.135 3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.120 0.441 3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.936 -0.348 1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.910 -1.907 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.474 -0.805 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.517 0.747 3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.711 -0.193 3.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.280 -0.080 2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.237 -1.584 3.024 1.00 0.00 H new ATOM 23 N TRP A 2 -10.367 -0.517 0.212 1.00 0.00 N ATOM 24 CA TRP A 2 -9.644 -0.866 -0.983 1.00 0.00 C ATOM 25 C TRP A 2 -8.183 -1.086 -0.629 1.00 0.00 C ATOM 26 O TRP A 2 -7.518 -0.180 -0.136 1.00 0.00 O ATOM 27 CB TRP A 2 -9.772 0.262 -2.007 1.00 0.00 C ATOM 28 CG TRP A 2 -9.390 -0.127 -3.405 1.00 0.00 C ATOM 29 CD1 TRP A 2 -8.156 -0.479 -3.860 1.00 0.00 C ATOM 30 CD2 TRP A 2 -10.260 -0.170 -4.541 1.00 0.00 C ATOM 31 NE1 TRP A 2 -8.213 -0.769 -5.200 1.00 0.00 N ATOM 32 CE2 TRP A 2 -9.488 -0.573 -5.645 1.00 0.00 C ATOM 33 CE3 TRP A 2 -11.622 0.091 -4.729 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -10.029 -0.722 -6.917 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -12.157 -0.057 -5.994 1.00 0.00 C ATOM 36 CH2 TRP A 2 -11.362 -0.459 -7.072 1.00 0.00 C ATOM 0 H TRP A 2 -10.234 0.445 0.525 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.055 -1.779 -1.413 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.802 0.619 -2.010 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.146 1.097 -1.691 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.263 -0.523 -3.255 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.428 -1.081 -5.772 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.243 0.402 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.419 -1.034 -7.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -13.207 0.141 -6.153 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.811 -0.564 -8.049 1.00 0.00 H new ATOM 47 N CYS A 3 -7.693 -2.259 -0.866 1.00 0.00 N ATOM 48 CA CYS A 3 -6.325 -2.573 -0.550 1.00 0.00 C ATOM 49 C CYS A 3 -5.504 -2.723 -1.819 1.00 0.00 C ATOM 50 O CYS A 3 -5.963 -3.313 -2.803 1.00 0.00 O ATOM 51 CB CYS A 3 -6.271 -3.843 0.276 1.00 0.00 C ATOM 52 SG CYS A 3 -7.228 -3.781 1.834 1.00 0.00 S ATOM 0 H CYS A 3 -8.220 -3.027 -1.281 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.898 -1.755 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.641 -4.670 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.230 -4.062 0.513 1.00 0.00 H new ATOM 57 N PHE A 4 -4.316 -2.161 -1.807 1.00 0.00 N ATOM 58 CA PHE A 4 -3.415 -2.203 -2.941 1.00 0.00 C ATOM 59 C PHE A 4 -1.966 -2.216 -2.457 1.00 0.00 C ATOM 60 O PHE A 4 -1.671 -1.753 -1.360 1.00 0.00 O ATOM 61 CB PHE A 4 -3.687 -1.016 -3.908 1.00 0.00 C ATOM 62 CG PHE A 4 -3.620 0.362 -3.279 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.690 0.860 -2.545 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.502 1.159 -3.435 1.00 0.00 C ATOM 65 CE1 PHE A 4 -4.640 2.112 -1.980 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.449 2.417 -2.869 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.519 2.892 -2.141 1.00 0.00 C ATOM 0 H PHE A 4 -3.943 -1.657 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.593 -3.121 -3.501 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.965 -1.060 -4.723 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.675 -1.148 -4.350 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.575 0.254 -2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.661 0.794 -4.006 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.480 2.482 -1.411 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.569 3.029 -2.997 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.477 3.876 -1.698 1.00 0.00 H new ATOM 77 N ARG A 5 -1.082 -2.762 -3.258 1.00 0.00 N ATOM 78 CA ARG A 5 0.322 -2.886 -2.891 1.00 0.00 C ATOM 79 C ARG A 5 1.080 -1.594 -3.154 1.00 0.00 C ATOM 80 O ARG A 5 1.092 -1.078 -4.281 1.00 0.00 O ATOM 81 CB ARG A 5 0.971 -4.054 -3.642 1.00 0.00 C ATOM 82 CG ARG A 5 2.468 -4.219 -3.410 1.00 0.00 C ATOM 83 CD ARG A 5 3.001 -5.405 -4.188 1.00 0.00 C ATOM 84 NE ARG A 5 4.464 -5.504 -4.132 1.00 0.00 N ATOM 85 CZ ARG A 5 5.166 -6.655 -4.027 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.541 -7.810 -3.845 1.00 0.00 N ATOM 87 NH2 ARG A 5 6.495 -6.630 -4.088 1.00 0.00 N ATOM 0 H ARG A 5 -1.307 -3.134 -4.181 1.00 0.00 H new ATOM 0 HA ARG A 5 0.371 -3.088 -1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.470 -4.977 -3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.797 -3.921 -4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.991 -3.313 -3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.664 -4.357 -2.347 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.563 -6.321 -3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.685 -5.324 -5.228 1.00 0.00 H new ATOM 0 HE ARG A 5 4.995 -4.634 -4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.523 -7.835 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.078 -8.674 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.983 -5.743 -4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.026 -7.498 -4.009 1.00 0.00 H new ATOM 101 N VAL A 6 1.690 -1.089 -2.127 1.00 0.00 N ATOM 102 CA VAL A 6 2.487 0.109 -2.190 1.00 0.00 C ATOM 103 C VAL A 6 3.923 -0.283 -1.905 1.00 0.00 C ATOM 104 O VAL A 6 4.192 -0.959 -0.910 1.00 0.00 O ATOM 105 CB VAL A 6 2.041 1.149 -1.118 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.828 2.449 -1.248 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.547 1.418 -1.195 1.00 0.00 C ATOM 0 H VAL A 6 1.650 -1.504 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 6 2.371 0.562 -3.175 1.00 0.00 H new ATOM 0 HB VAL A 6 2.256 0.719 -0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.494 3.154 -0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.890 2.246 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.663 2.877 -2.237 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.269 2.147 -0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.298 1.810 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.001 0.490 -1.025 1.00 0.00 H new ATOM 117 N CYS A 7 4.813 0.077 -2.775 1.00 0.00 N ATOM 118 CA CYS A 7 6.206 -0.188 -2.571 1.00 0.00 C ATOM 119 C CYS A 7 6.931 1.102 -2.308 1.00 0.00 C ATOM 120 O CYS A 7 6.943 2.015 -3.146 1.00 0.00 O ATOM 121 CB CYS A 7 6.809 -0.936 -3.758 1.00 0.00 C ATOM 122 SG CYS A 7 6.172 -2.638 -3.958 1.00 0.00 S ATOM 0 H CYS A 7 4.597 0.562 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 7 6.317 -0.835 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.609 -0.373 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.892 -0.975 -3.639 1.00 0.00 H new ATOM 127 N TYR A 8 7.515 1.184 -1.155 1.00 0.00 N ATOM 128 CA TYR A 8 8.204 2.355 -0.726 1.00 0.00 C ATOM 129 C TYR A 8 9.549 1.956 -0.157 1.00 0.00 C ATOM 130 O TYR A 8 9.604 1.304 0.872 1.00 0.00 O ATOM 131 CB TYR A 8 7.355 3.063 0.340 1.00 0.00 C ATOM 132 CG TYR A 8 7.919 4.380 0.837 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.767 4.437 1.934 1.00 0.00 C ATOM 134 CD2 TYR A 8 7.591 5.570 0.208 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.270 5.633 2.381 1.00 0.00 C ATOM 136 CE2 TYR A 8 8.093 6.773 0.652 1.00 0.00 C ATOM 137 CZ TYR A 8 8.933 6.799 1.738 1.00 0.00 C ATOM 138 OH TYR A 8 9.445 7.993 2.178 1.00 0.00 O ATOM 0 H TYR A 8 7.525 0.424 -0.474 1.00 0.00 H new ATOM 0 HA TYR A 8 8.365 3.035 -1.563 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.361 3.242 -0.069 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.234 2.393 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.036 3.524 2.445 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.930 5.554 -0.646 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.929 5.657 3.236 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.828 7.691 0.149 1.00 0.00 H new ATOM 0 HH TYR A 8 9.109 8.721 1.614 1.00 0.00 H new ATOM 148 N ARG A 9 10.625 2.287 -0.866 1.00 0.00 N ATOM 149 CA ARG A 9 12.010 2.011 -0.413 1.00 0.00 C ATOM 150 C ARG A 9 12.277 0.509 -0.258 1.00 0.00 C ATOM 151 O ARG A 9 13.153 0.095 0.516 1.00 0.00 O ATOM 152 CB ARG A 9 12.309 2.726 0.915 1.00 0.00 C ATOM 153 CG ARG A 9 12.320 4.237 0.833 1.00 0.00 C ATOM 154 CD ARG A 9 12.616 4.864 2.188 1.00 0.00 C ATOM 155 NE ARG A 9 13.844 4.336 2.801 1.00 0.00 N ATOM 156 CZ ARG A 9 14.544 4.938 3.767 1.00 0.00 C ATOM 157 NH1 ARG A 9 14.208 6.151 4.176 1.00 0.00 N ATOM 158 NH2 ARG A 9 15.589 4.324 4.306 1.00 0.00 N ATOM 0 H ARG A 9 10.575 2.754 -1.771 1.00 0.00 H new ATOM 0 HA ARG A 9 12.674 2.397 -1.187 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.565 2.421 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.278 2.389 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.070 4.558 0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.355 4.590 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.708 5.944 2.072 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.775 4.686 2.858 1.00 0.00 H new ATOM 0 HE ARG A 9 14.189 3.438 2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.412 6.629 3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.745 6.607 4.914 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.857 3.394 3.983 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.125 4.782 5.043 1.00 0.00 H new ATOM 172 N GLY A 10 11.546 -0.291 -0.993 1.00 0.00 N ATOM 173 CA GLY A 10 11.697 -1.723 -0.915 1.00 0.00 C ATOM 174 C GLY A 10 10.631 -2.339 -0.051 1.00 0.00 C ATOM 175 O GLY A 10 10.398 -3.547 -0.089 1.00 0.00 O ATOM 0 H GLY A 10 10.838 0.026 -1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.649 -2.151 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.680 -1.966 -0.512 1.00 0.00 H new ATOM 179 N ILE A 11 9.972 -1.507 0.713 1.00 0.00 N ATOM 180 CA ILE A 11 8.935 -1.939 1.606 1.00 0.00 C ATOM 181 C ILE A 11 7.647 -2.020 0.829 1.00 0.00 C ATOM 182 O ILE A 11 7.044 -0.997 0.495 1.00 0.00 O ATOM 183 CB ILE A 11 8.747 -0.939 2.774 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.092 -0.653 3.444 1.00 0.00 C ATOM 185 CG2 ILE A 11 7.758 -1.501 3.793 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.056 0.484 4.441 1.00 0.00 C ATOM 0 H ILE A 11 10.144 -0.502 0.731 1.00 0.00 H new ATOM 0 HA ILE A 11 9.210 -2.908 2.023 1.00 0.00 H new ATOM 0 HB ILE A 11 8.348 -0.005 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.432 -1.556 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.828 -0.423 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.633 -0.790 4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.796 -1.671 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.138 -2.443 4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.048 0.622 4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.748 1.400 3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.346 0.250 5.234 1.00 0.00 H new ATOM 198 N CYS A 12 7.270 -3.200 0.474 1.00 0.00 N ATOM 199 CA CYS A 12 6.044 -3.390 -0.232 1.00 0.00 C ATOM 200 C CYS A 12 4.995 -3.917 0.705 1.00 0.00 C ATOM 201 O CYS A 12 5.090 -5.047 1.205 1.00 0.00 O ATOM 202 CB CYS A 12 6.210 -4.321 -1.416 1.00 0.00 C ATOM 203 SG CYS A 12 7.356 -3.729 -2.712 1.00 0.00 S ATOM 0 H CYS A 12 7.795 -4.054 0.661 1.00 0.00 H new ATOM 0 HA CYS A 12 5.730 -2.423 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.564 -5.286 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.232 -4.489 -1.867 1.00 0.00 H new ATOM 208 N TYR A 13 4.022 -3.122 0.954 1.00 0.00 N ATOM 209 CA TYR A 13 2.971 -3.472 1.852 1.00 0.00 C ATOM 210 C TYR A 13 1.655 -3.250 1.168 1.00 0.00 C ATOM 211 O TYR A 13 1.567 -2.462 0.224 1.00 0.00 O ATOM 212 CB TYR A 13 3.079 -2.655 3.165 1.00 0.00 C ATOM 213 CG TYR A 13 3.047 -1.136 2.996 1.00 0.00 C ATOM 214 CD1 TYR A 13 1.892 -0.411 3.254 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.177 -0.434 2.588 1.00 0.00 C ATOM 216 CE1 TYR A 13 1.866 0.958 3.111 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.154 0.934 2.442 1.00 0.00 C ATOM 218 CZ TYR A 13 2.995 1.623 2.704 1.00 0.00 C ATOM 219 OH TYR A 13 2.963 2.983 2.568 1.00 0.00 O ATOM 0 H TYR A 13 3.926 -2.196 0.538 1.00 0.00 H new ATOM 0 HA TYR A 13 3.052 -4.524 2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.261 -2.948 3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.007 -2.928 3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.999 -0.929 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.090 -0.973 2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.959 1.507 3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.041 1.462 2.124 1.00 0.00 H new ATOM 0 HH TYR A 13 3.841 3.303 2.274 1.00 0.00 H new ATOM 229 N ARG A 14 0.660 -3.952 1.585 1.00 0.00 N ATOM 230 CA ARG A 14 -0.636 -3.777 1.026 1.00 0.00 C ATOM 231 C ARG A 14 -1.385 -2.779 1.875 1.00 0.00 C ATOM 232 O ARG A 14 -1.860 -3.100 2.965 1.00 0.00 O ATOM 233 CB ARG A 14 -1.389 -5.104 0.918 1.00 0.00 C ATOM 234 CG ARG A 14 -2.766 -4.979 0.299 1.00 0.00 C ATOM 235 CD ARG A 14 -3.477 -6.325 0.201 1.00 0.00 C ATOM 236 NE ARG A 14 -2.874 -7.238 -0.787 1.00 0.00 N ATOM 237 CZ ARG A 14 -3.312 -8.495 -1.033 1.00 0.00 C ATOM 238 NH1 ARG A 14 -4.319 -9.012 -0.325 1.00 0.00 N ATOM 239 NH2 ARG A 14 -2.729 -9.230 -1.982 1.00 0.00 N ATOM 0 H ARG A 14 0.719 -4.659 2.318 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.547 -3.398 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.796 -5.800 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.487 -5.537 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.369 -4.294 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.677 -4.543 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.467 -6.804 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.522 -6.157 -0.061 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.073 -6.900 -1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.764 -8.459 0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.643 -9.960 -0.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.954 -8.845 -2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.058 -10.177 -2.168 1.00 0.00 H new ATOM 253 N LYS A 15 -1.410 -1.569 1.414 1.00 0.00 N ATOM 254 CA LYS A 15 -2.076 -0.511 2.101 1.00 0.00 C ATOM 255 C LYS A 15 -3.548 -0.560 1.781 1.00 0.00 C ATOM 256 O LYS A 15 -3.943 -0.789 0.634 1.00 0.00 O ATOM 257 CB LYS A 15 -1.474 0.854 1.715 1.00 0.00 C ATOM 258 CG LYS A 15 -2.134 2.072 2.374 1.00 0.00 C ATOM 259 CD LYS A 15 -2.085 2.000 3.901 1.00 0.00 C ATOM 260 CE LYS A 15 -2.776 3.197 4.536 1.00 0.00 C ATOM 261 NZ LYS A 15 -2.081 4.462 4.236 1.00 0.00 N ATOM 0 H LYS A 15 -0.964 -1.286 0.541 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.941 -0.638 3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.415 0.851 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.538 0.968 0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.633 2.980 2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.172 2.141 2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.563 1.081 4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.047 1.960 4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.804 3.254 4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.823 3.057 5.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.469 5.221 4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.065 4.354 4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.218 4.704 3.234 1.00 0.00 H new ATOM 275 N CYS A 16 -4.339 -0.404 2.774 1.00 0.00 N ATOM 276 CA CYS A 16 -5.743 -0.383 2.611 1.00 0.00 C ATOM 277 C CYS A 16 -6.261 1.010 2.841 1.00 0.00 C ATOM 278 O CYS A 16 -6.079 1.590 3.911 1.00 0.00 O ATOM 279 CB CYS A 16 -6.409 -1.396 3.539 1.00 0.00 C ATOM 280 SG CYS A 16 -5.896 -3.126 3.222 1.00 0.00 S ATOM 0 H CYS A 16 -4.026 -0.285 3.737 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.991 -0.672 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.174 -1.139 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.491 -1.320 3.430 1.00 0.00 H new ATOM 285 N ARG A 17 -6.840 1.557 1.816 1.00 0.00 N ATOM 286 CA ARG A 17 -7.440 2.854 1.844 1.00 0.00 C ATOM 287 C ARG A 17 -8.928 2.630 1.920 1.00 0.00 C ATOM 288 O ARG A 17 -9.558 2.237 0.926 1.00 0.00 O ATOM 289 CB ARG A 17 -7.065 3.614 0.573 1.00 0.00 C ATOM 290 CG ARG A 17 -7.639 5.011 0.458 1.00 0.00 C ATOM 291 CD ARG A 17 -7.209 5.635 -0.847 1.00 0.00 C ATOM 292 NE ARG A 17 -7.753 6.975 -1.051 1.00 0.00 N ATOM 293 CZ ARG A 17 -7.536 7.726 -2.141 1.00 0.00 C ATOM 294 NH1 ARG A 17 -6.821 7.245 -3.157 1.00 0.00 N ATOM 295 NH2 ARG A 17 -8.059 8.948 -2.216 1.00 0.00 N ATOM 0 H ARG A 17 -6.910 1.097 0.908 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.098 3.446 2.693 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.978 3.680 0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.394 3.032 -0.288 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.727 4.973 0.512 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.300 5.623 1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.121 5.683 -0.878 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.523 4.993 -1.670 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.339 7.367 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.436 6.302 -3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.659 7.820 -3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.622 9.310 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.896 9.522 -3.043 1.00 0.00 H new ATOM 309 N GLY A 18 -9.472 2.789 3.100 1.00 0.00 N ATOM 310 CA GLY A 18 -10.849 2.486 3.317 1.00 0.00 C ATOM 311 C GLY A 18 -11.043 0.993 3.263 1.00 0.00 C ATOM 312 O GLY A 18 -10.564 0.265 4.141 1.00 0.00 O ATOM 0 H GLY A 18 -8.974 3.128 3.923 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.170 2.872 4.285 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.464 2.972 2.560 1.00 0.00 H new TER 316 GLY A 18