USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 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+ -166:sc= -0.143 (180deg=-0.445) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= -0.0118 (180deg=-0.172) USER MOD Single : A 8 TYR OH : rot 180:sc= 0.278 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 1.2 (180deg=0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.339 1.712 1.269 1.00 0.00 N ATOM 2 CA LYS A 1 -12.014 0.575 0.711 1.00 0.00 C ATOM 3 C LYS A 1 -11.084 -0.253 -0.156 1.00 0.00 C ATOM 4 O LYS A 1 -11.426 -1.375 -0.544 1.00 0.00 O ATOM 5 CB LYS A 1 -13.194 1.043 -0.133 1.00 0.00 C ATOM 6 CG LYS A 1 -14.204 1.901 0.604 1.00 0.00 C ATOM 7 CD LYS A 1 -15.320 2.332 -0.328 1.00 0.00 C ATOM 8 CE LYS A 1 -16.388 3.147 0.387 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.057 2.387 1.466 1.00 0.00 N ATOM 0 H3 LYS A 1 -11.917 2.119 2.032 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.361 -0.046 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.812 1.607 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.706 0.168 -0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.619 1.343 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.709 2.779 1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.902 2.922 -1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.778 1.450 -0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.934 4.044 0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.134 3.476 -0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.902 2.904 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.337 1.451 1.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.403 2.271 2.266 1.00 0.00 H new ATOM 23 N TRP A 2 -9.911 0.268 -0.444 1.00 0.00 N ATOM 24 CA TRP A 2 -9.043 -0.395 -1.362 1.00 0.00 C ATOM 25 C TRP A 2 -7.811 -0.905 -0.641 1.00 0.00 C ATOM 26 O TRP A 2 -7.196 -0.181 0.147 1.00 0.00 O ATOM 27 CB TRP A 2 -8.631 0.570 -2.475 1.00 0.00 C ATOM 28 CG TRP A 2 -8.210 -0.110 -3.744 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.162 -0.954 -3.924 1.00 0.00 C ATOM 30 CD2 TRP A 2 -8.835 0.023 -5.016 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.107 -1.378 -5.231 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.121 -0.782 -5.924 1.00 0.00 C ATOM 33 CE3 TRP A 2 -9.938 0.742 -5.475 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.475 -0.880 -7.259 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.286 0.642 -6.800 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.557 -0.162 -7.677 1.00 0.00 C ATOM 0 H TRP A 2 -9.549 1.139 -0.055 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.572 -1.242 -1.799 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.465 1.237 -2.691 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.810 1.192 -2.118 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.469 -1.251 -3.150 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.423 -2.029 -5.618 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.508 1.365 -4.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.916 -1.501 -7.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.137 1.195 -7.169 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.857 -0.217 -8.713 1.00 0.00 H new ATOM 47 N CYS A 3 -7.477 -2.129 -0.897 1.00 0.00 N ATOM 48 CA CYS A 3 -6.293 -2.747 -0.375 1.00 0.00 C ATOM 49 C CYS A 3 -5.419 -3.116 -1.538 1.00 0.00 C ATOM 50 O CYS A 3 -5.834 -3.877 -2.417 1.00 0.00 O ATOM 51 CB CYS A 3 -6.638 -3.998 0.428 1.00 0.00 C ATOM 52 SG CYS A 3 -7.663 -3.696 1.902 1.00 0.00 S ATOM 0 H CYS A 3 -8.032 -2.746 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.781 -2.055 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.160 -4.699 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.712 -4.481 0.739 1.00 0.00 H new ATOM 57 N PHE A 4 -4.244 -2.572 -1.575 1.00 0.00 N ATOM 58 CA PHE A 4 -3.345 -2.821 -2.662 1.00 0.00 C ATOM 59 C PHE A 4 -1.928 -2.851 -2.162 1.00 0.00 C ATOM 60 O PHE A 4 -1.647 -2.421 -1.037 1.00 0.00 O ATOM 61 CB PHE A 4 -3.529 -1.770 -3.795 1.00 0.00 C ATOM 62 CG PHE A 4 -3.278 -0.314 -3.417 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.169 0.389 -2.611 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.171 0.355 -3.904 1.00 0.00 C ATOM 65 CE1 PHE A 4 -3.954 1.716 -2.300 1.00 0.00 C ATOM 66 CE2 PHE A 4 -1.949 1.683 -3.592 1.00 0.00 C ATOM 67 CZ PHE A 4 -2.842 2.363 -2.790 1.00 0.00 C ATOM 0 H PHE A 4 -3.880 -1.945 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.577 -3.796 -3.090 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.859 -2.030 -4.615 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.547 -1.853 -4.176 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.043 -0.113 -2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.469 -0.167 -4.537 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.656 2.246 -1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.076 2.189 -3.976 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.669 3.401 -2.547 1.00 0.00 H new ATOM 77 N ARG A 5 -1.051 -3.384 -2.956 1.00 0.00 N ATOM 78 CA ARG A 5 0.325 -3.432 -2.600 1.00 0.00 C ATOM 79 C ARG A 5 0.962 -2.101 -2.870 1.00 0.00 C ATOM 80 O ARG A 5 0.943 -1.597 -4.002 1.00 0.00 O ATOM 81 CB ARG A 5 1.059 -4.548 -3.332 1.00 0.00 C ATOM 82 CG ARG A 5 2.549 -4.600 -3.033 1.00 0.00 C ATOM 83 CD ARG A 5 3.182 -5.838 -3.617 1.00 0.00 C ATOM 84 NE ARG A 5 2.684 -7.055 -2.959 1.00 0.00 N ATOM 85 CZ ARG A 5 3.278 -8.253 -3.006 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.329 -8.455 -3.797 1.00 0.00 N ATOM 87 NH2 ARG A 5 2.797 -9.251 -2.284 1.00 0.00 N ATOM 0 H ARG A 5 -1.272 -3.795 -3.863 1.00 0.00 H new ATOM 0 HA ARG A 5 0.396 -3.652 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.610 -5.504 -3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.917 -4.421 -4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.035 -3.714 -3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.707 -4.583 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.971 -5.887 -4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.265 -5.781 -3.508 1.00 0.00 H new ATOM 0 HE ARG A 5 1.818 -6.980 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.687 -7.694 -4.373 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.776 -9.371 -3.827 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.977 -9.105 -1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.246 -10.166 -2.316 1.00 0.00 H new ATOM 101 N VAL A 6 1.494 -1.539 -1.848 1.00 0.00 N ATOM 102 CA VAL A 6 2.157 -0.280 -1.911 1.00 0.00 C ATOM 103 C VAL A 6 3.619 -0.537 -1.722 1.00 0.00 C ATOM 104 O VAL A 6 4.001 -1.277 -0.816 1.00 0.00 O ATOM 105 CB VAL A 6 1.662 0.687 -0.793 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.406 2.021 -0.839 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.169 0.920 -0.905 1.00 0.00 C ATOM 0 H VAL A 6 1.482 -1.951 -0.915 1.00 0.00 H new ATOM 0 HA VAL A 6 1.947 0.191 -2.871 1.00 0.00 H new ATOM 0 HB VAL A 6 1.873 0.213 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.036 2.671 -0.046 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.473 1.848 -0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.240 2.497 -1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.154 1.598 -0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.059 1.360 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.356 -0.030 -0.805 1.00 0.00 H new ATOM 117 N CYS A 7 4.418 -0.007 -2.581 1.00 0.00 N ATOM 118 CA CYS A 7 5.825 -0.118 -2.419 1.00 0.00 C ATOM 119 C CYS A 7 6.365 1.231 -2.061 1.00 0.00 C ATOM 120 O CYS A 7 6.193 2.200 -2.801 1.00 0.00 O ATOM 121 CB CYS A 7 6.492 -0.693 -3.666 1.00 0.00 C ATOM 122 SG CYS A 7 6.036 -2.429 -4.012 1.00 0.00 S ATOM 0 H CYS A 7 4.119 0.511 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 7 6.049 -0.819 -1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.225 -0.079 -4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.574 -0.627 -3.551 1.00 0.00 H new ATOM 127 N TYR A 8 6.957 1.303 -0.916 1.00 0.00 N ATOM 128 CA TYR A 8 7.479 2.521 -0.393 1.00 0.00 C ATOM 129 C TYR A 8 8.937 2.315 -0.029 1.00 0.00 C ATOM 130 O TYR A 8 9.242 1.640 0.945 1.00 0.00 O ATOM 131 CB TYR A 8 6.651 2.923 0.843 1.00 0.00 C ATOM 132 CG TYR A 8 7.010 4.255 1.465 1.00 0.00 C ATOM 133 CD1 TYR A 8 7.888 4.332 2.535 1.00 0.00 C ATOM 134 CD2 TYR A 8 6.460 5.432 0.986 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.208 5.542 3.104 1.00 0.00 C ATOM 136 CE2 TYR A 8 6.776 6.647 1.551 1.00 0.00 C ATOM 137 CZ TYR A 8 7.651 6.696 2.609 1.00 0.00 C ATOM 138 OH TYR A 8 7.974 7.902 3.169 1.00 0.00 O ATOM 0 H TYR A 8 7.094 0.499 -0.304 1.00 0.00 H new ATOM 0 HA TYR A 8 7.416 3.320 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.598 2.946 0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.762 2.147 1.600 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.328 3.427 2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.771 5.396 0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.894 5.585 3.937 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.339 7.556 1.165 1.00 0.00 H new ATOM 0 HH TYR A 8 7.495 8.618 2.702 1.00 0.00 H new ATOM 148 N ARG A 9 9.831 2.819 -0.873 1.00 0.00 N ATOM 149 CA ARG A 9 11.289 2.762 -0.656 1.00 0.00 C ATOM 150 C ARG A 9 11.781 1.305 -0.625 1.00 0.00 C ATOM 151 O ARG A 9 12.792 0.984 0.011 1.00 0.00 O ATOM 152 CB ARG A 9 11.689 3.480 0.651 1.00 0.00 C ATOM 153 CG ARG A 9 11.185 4.910 0.781 1.00 0.00 C ATOM 154 CD ARG A 9 11.735 5.556 2.035 1.00 0.00 C ATOM 155 NE ARG A 9 11.106 6.848 2.337 1.00 0.00 N ATOM 156 CZ ARG A 9 11.522 7.699 3.291 1.00 0.00 C ATOM 157 NH1 ARG A 9 12.707 7.532 3.876 1.00 0.00 N ATOM 158 NH2 ARG A 9 10.755 8.718 3.646 1.00 0.00 N ATOM 0 H ARG A 9 9.569 3.287 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 9 11.764 3.277 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.314 2.901 1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.776 3.486 0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.484 5.488 -0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.095 4.916 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.590 4.881 2.879 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.810 5.699 1.922 1.00 0.00 H new ATOM 0 HE ARG A 9 10.294 7.120 1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.306 6.754 3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.015 8.182 4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.850 8.856 3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.069 9.365 4.370 1.00 0.00 H new ATOM 172 N GLY A 10 11.093 0.445 -1.337 1.00 0.00 N ATOM 173 CA GLY A 10 11.451 -0.958 -1.378 1.00 0.00 C ATOM 174 C GLY A 10 10.577 -1.783 -0.468 1.00 0.00 C ATOM 175 O GLY A 10 10.517 -3.006 -0.585 1.00 0.00 O ATOM 0 H GLY A 10 10.278 0.691 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.362 -1.326 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.494 -1.076 -1.086 1.00 0.00 H new ATOM 179 N ILE A 11 9.890 -1.120 0.424 1.00 0.00 N ATOM 180 CA ILE A 11 9.015 -1.785 1.353 1.00 0.00 C ATOM 181 C ILE A 11 7.674 -1.986 0.682 1.00 0.00 C ATOM 182 O ILE A 11 6.924 -1.032 0.488 1.00 0.00 O ATOM 183 CB ILE A 11 8.822 -0.938 2.639 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.187 -0.562 3.228 1.00 0.00 C ATOM 185 CG2 ILE A 11 7.990 -1.709 3.668 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.123 0.463 4.337 1.00 0.00 C ATOM 0 H ILE A 11 9.921 -0.106 0.527 1.00 0.00 H new ATOM 0 HA ILE A 11 9.455 -2.741 1.637 1.00 0.00 H new ATOM 0 HB ILE A 11 8.287 -0.024 2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.666 -1.464 3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.821 -0.177 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.864 -1.101 4.564 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.012 -1.940 3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.501 -2.636 3.928 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.130 0.672 4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.675 1.382 3.958 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.518 0.075 5.156 1.00 0.00 H new ATOM 198 N CYS A 12 7.404 -3.182 0.271 1.00 0.00 N ATOM 199 CA CYS A 12 6.143 -3.475 -0.358 1.00 0.00 C ATOM 200 C CYS A 12 5.232 -4.170 0.617 1.00 0.00 C ATOM 201 O CYS A 12 5.565 -5.232 1.160 1.00 0.00 O ATOM 202 CB CYS A 12 6.322 -4.302 -1.622 1.00 0.00 C ATOM 203 SG CYS A 12 7.352 -3.503 -2.899 1.00 0.00 S ATOM 0 H CYS A 12 8.036 -3.978 0.356 1.00 0.00 H new ATOM 0 HA CYS A 12 5.686 -2.532 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.770 -5.259 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.340 -4.516 -2.045 1.00 0.00 H new ATOM 208 N TYR A 13 4.102 -3.578 0.857 1.00 0.00 N ATOM 209 CA TYR A 13 3.164 -4.084 1.813 1.00 0.00 C ATOM 210 C TYR A 13 1.758 -3.886 1.312 1.00 0.00 C ATOM 211 O TYR A 13 1.515 -3.017 0.473 1.00 0.00 O ATOM 212 CB TYR A 13 3.377 -3.402 3.185 1.00 0.00 C ATOM 213 CG TYR A 13 3.315 -1.866 3.197 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.254 -1.197 3.785 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.338 -1.096 2.645 1.00 0.00 C ATOM 216 CE1 TYR A 13 2.215 0.182 3.826 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.298 0.279 2.675 1.00 0.00 C ATOM 218 CZ TYR A 13 3.236 0.912 3.270 1.00 0.00 C ATOM 219 OH TYR A 13 3.204 2.282 3.322 1.00 0.00 O ATOM 0 H TYR A 13 3.802 -2.722 0.391 1.00 0.00 H new ATOM 0 HA TYR A 13 3.327 -5.154 1.944 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.624 -3.781 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.348 -3.709 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.444 -1.764 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.180 -1.590 2.184 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.383 0.686 4.295 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.097 0.856 2.233 1.00 0.00 H new ATOM 0 HH TYR A 13 4.002 2.645 2.884 1.00 0.00 H new ATOM 229 N ARG A 14 0.852 -4.703 1.778 1.00 0.00 N ATOM 230 CA ARG A 14 -0.530 -4.584 1.402 1.00 0.00 C ATOM 231 C ARG A 14 -1.181 -3.556 2.295 1.00 0.00 C ATOM 232 O ARG A 14 -1.476 -3.821 3.471 1.00 0.00 O ATOM 233 CB ARG A 14 -1.249 -5.928 1.515 1.00 0.00 C ATOM 234 CG ARG A 14 -2.711 -5.890 1.090 1.00 0.00 C ATOM 235 CD ARG A 14 -3.366 -7.246 1.264 1.00 0.00 C ATOM 236 NE ARG A 14 -3.404 -7.677 2.668 1.00 0.00 N ATOM 237 CZ ARG A 14 -3.078 -8.900 3.107 1.00 0.00 C ATOM 238 NH1 ARG A 14 -2.504 -9.776 2.288 1.00 0.00 N ATOM 239 NH2 ARG A 14 -3.288 -9.223 4.370 1.00 0.00 N ATOM 0 H ARG A 14 1.050 -5.466 2.426 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.597 -4.268 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.723 -6.661 0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.191 -6.273 2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.245 -5.146 1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.782 -5.580 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.382 -7.208 0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.824 -7.986 0.675 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.702 -6.992 3.362 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.310 -9.518 1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.258 -10.706 2.627 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.698 -8.542 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.041 -10.154 4.706 1.00 0.00 H new ATOM 253 N LYS A 15 -1.359 -2.396 1.771 1.00 0.00 N ATOM 254 CA LYS A 15 -1.921 -1.323 2.514 1.00 0.00 C ATOM 255 C LYS A 15 -3.364 -1.120 2.100 1.00 0.00 C ATOM 256 O LYS A 15 -3.700 -1.168 0.912 1.00 0.00 O ATOM 257 CB LYS A 15 -1.083 -0.054 2.302 1.00 0.00 C ATOM 258 CG LYS A 15 -1.547 1.185 3.061 1.00 0.00 C ATOM 259 CD LYS A 15 -1.560 0.961 4.565 1.00 0.00 C ATOM 260 CE LYS A 15 -1.975 2.216 5.320 1.00 0.00 C ATOM 261 NZ LYS A 15 -3.301 2.721 4.896 1.00 0.00 N ATOM 0 H LYS A 15 -1.117 -2.162 0.808 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.908 -1.557 3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.054 -0.269 2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.074 0.178 1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.890 2.022 2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.547 1.461 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.246 0.149 4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.569 0.650 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.996 2.003 6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.227 2.994 5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.704 3.314 5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.196 3.286 4.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.936 1.918 4.712 1.00 0.00 H new ATOM 275 N CYS A 16 -4.201 -0.923 3.069 1.00 0.00 N ATOM 276 CA CYS A 16 -5.586 -0.674 2.839 1.00 0.00 C ATOM 277 C CYS A 16 -5.867 0.758 3.157 1.00 0.00 C ATOM 278 O CYS A 16 -5.468 1.268 4.205 1.00 0.00 O ATOM 279 CB CYS A 16 -6.464 -1.579 3.706 1.00 0.00 C ATOM 280 SG CYS A 16 -6.296 -3.362 3.365 1.00 0.00 S ATOM 0 H CYS A 16 -3.937 -0.931 4.054 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.818 -0.888 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.223 -1.400 4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.506 -1.293 3.565 1.00 0.00 H new ATOM 285 N ARG A 17 -6.477 1.423 2.242 1.00 0.00 N ATOM 286 CA ARG A 17 -6.829 2.784 2.409 1.00 0.00 C ATOM 287 C ARG A 17 -8.291 2.916 2.096 1.00 0.00 C ATOM 288 O ARG A 17 -8.694 2.850 0.930 1.00 0.00 O ATOM 289 CB ARG A 17 -5.981 3.676 1.501 1.00 0.00 C ATOM 290 CG ARG A 17 -6.219 5.159 1.702 1.00 0.00 C ATOM 291 CD ARG A 17 -5.292 6.004 0.847 1.00 0.00 C ATOM 292 NE ARG A 17 -5.594 7.426 1.001 1.00 0.00 N ATOM 293 CZ ARG A 17 -4.850 8.453 0.572 1.00 0.00 C ATOM 294 NH1 ARG A 17 -3.676 8.254 -0.030 1.00 0.00 N ATOM 295 NH2 ARG A 17 -5.297 9.689 0.746 1.00 0.00 N ATOM 0 H ARG A 17 -6.749 1.028 1.342 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.639 3.107 3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.927 3.460 1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.189 3.422 0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.254 5.396 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.073 5.411 2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.256 5.815 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.394 5.718 -0.200 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.461 7.660 1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.330 7.305 -0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.125 9.051 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.196 9.847 1.201 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.742 10.482 0.425 1.00 0.00 H new ATOM 309 N GLY A 18 -9.082 2.997 3.133 1.00 0.00 N ATOM 310 CA GLY A 18 -10.499 3.127 2.991 1.00 0.00 C ATOM 311 C GLY A 18 -11.151 1.839 2.551 1.00 0.00 C ATOM 312 O GLY A 18 -11.451 0.954 3.371 1.00 0.00 O ATOM 0 H GLY A 18 -8.757 2.974 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.930 3.444 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.719 3.910 2.265 1.00 0.00 H new TER 316 GLY A 18