USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ 152:sc= -0.408 (180deg=-1.91!) USER MOD Single : A 5 SER OG : rot 150:sc= -3.44! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -4.88! C(o=-4.9!,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 26:sc= 0.0434 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.072 7.949 5.948 1.00 0.00 N ATOM 2 CA ARG A 1 -4.577 7.213 4.754 1.00 0.00 C ATOM 3 C ARG A 1 -3.426 6.483 4.058 1.00 0.00 C ATOM 4 O ARG A 1 -3.086 6.774 2.929 1.00 0.00 O ATOM 5 CB ARG A 1 -5.156 8.292 3.840 1.00 0.00 C ATOM 6 CG ARG A 1 -4.120 9.400 3.642 1.00 0.00 C ATOM 7 CD ARG A 1 -4.714 10.498 2.759 1.00 0.00 C ATOM 8 NE ARG A 1 -5.169 11.548 3.710 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.214 12.274 3.428 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.346 11.697 3.125 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.130 13.577 3.446 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.679 8.774 6.129 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.087 7.320 6.776 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.098 8.267 5.773 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.319 6.459 5.017 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.431 7.860 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.066 8.704 4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.825 9.813 4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.220 8.994 3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.972 10.890 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.543 10.119 2.162 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.663 11.700 4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.411 10.679 3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.164 12.264 2.904 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.246 14.028 3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.949 14.144 3.225 1.00 0.00 H new ATOM 27 N CYS A 2 -2.824 5.538 4.725 1.00 0.00 N ATOM 28 CA CYS A 2 -1.695 4.791 4.105 1.00 0.00 C ATOM 29 C CYS A 2 -1.417 3.508 4.887 1.00 0.00 C ATOM 30 O CYS A 2 -1.644 3.430 6.078 1.00 0.00 O ATOM 31 CB CYS A 2 -0.507 5.748 4.165 1.00 0.00 C ATOM 32 SG CYS A 2 0.153 5.830 5.849 1.00 0.00 S ATOM 0 H CYS A 2 -3.066 5.251 5.673 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.909 4.485 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.271 5.415 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.815 6.742 3.840 1.00 0.00 H new ATOM 37 N LEU A 3 -0.934 2.500 4.220 1.00 0.00 N ATOM 38 CA LEU A 3 -0.647 1.214 4.908 1.00 0.00 C ATOM 39 C LEU A 3 0.836 1.127 5.265 1.00 0.00 C ATOM 40 O LEU A 3 1.688 1.461 4.465 1.00 0.00 O ATOM 41 CB LEU A 3 -1.008 0.135 3.889 1.00 0.00 C ATOM 42 CG LEU A 3 -2.520 -0.085 3.886 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.870 -1.213 2.913 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.981 -0.466 5.294 1.00 0.00 C ATOM 0 H LEU A 3 -0.725 2.512 3.222 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.208 1.109 5.837 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.672 0.432 2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.496 -0.796 4.133 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.020 0.832 3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.949 -1.370 2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.541 -0.943 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.370 -2.130 3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.060 -0.623 5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.481 -1.383 5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.732 0.337 5.988 1.00 0.00 H new ATOM 56 N PRO A 4 1.093 0.666 6.453 1.00 0.00 N ATOM 57 CA PRO A 4 2.489 0.515 6.915 1.00 0.00 C ATOM 58 C PRO A 4 3.131 -0.664 6.186 1.00 0.00 C ATOM 59 O PRO A 4 2.525 -1.708 6.041 1.00 0.00 O ATOM 60 CB PRO A 4 2.345 0.229 8.407 1.00 0.00 C ATOM 61 CG PRO A 4 0.976 -0.356 8.557 1.00 0.00 C ATOM 62 CD PRO A 4 0.123 0.240 7.468 1.00 0.00 C ATOM 0 HA PRO A 4 3.117 1.385 6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.111 -0.465 8.752 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.452 1.140 8.996 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.009 -1.442 8.471 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.564 -0.126 9.540 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.580 -0.490 7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.465 1.081 7.836 1.00 0.00 H new ATOM 70 N SER A 5 4.335 -0.504 5.710 1.00 0.00 N ATOM 71 CA SER A 5 5.000 -1.616 4.978 1.00 0.00 C ATOM 72 C SER A 5 4.700 -2.956 5.653 1.00 0.00 C ATOM 73 O SER A 5 4.279 -3.010 6.792 1.00 0.00 O ATOM 74 CB SER A 5 6.491 -1.295 5.045 1.00 0.00 C ATOM 75 OG SER A 5 6.691 0.061 4.670 1.00 0.00 O ATOM 0 H SER A 5 4.887 0.350 5.797 1.00 0.00 H new ATOM 0 HA SER A 5 4.649 -1.702 3.950 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.868 -1.466 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.048 -1.955 4.380 1.00 0.00 H new ATOM 0 HG SER A 5 7.477 0.417 5.135 1.00 0.00 H new ATOM 81 N GLY A 6 4.902 -4.037 4.955 1.00 0.00 N ATOM 82 CA GLY A 6 4.611 -5.372 5.548 1.00 0.00 C ATOM 83 C GLY A 6 3.169 -5.756 5.215 1.00 0.00 C ATOM 84 O GLY A 6 2.592 -6.636 5.823 1.00 0.00 O ATOM 0 H GLY A 6 5.256 -4.055 3.999 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.301 -6.118 5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.754 -5.344 6.628 1.00 0.00 H new ATOM 88 N LYS A 7 2.589 -5.106 4.244 1.00 0.00 N ATOM 89 CA LYS A 7 1.186 -5.434 3.852 1.00 0.00 C ATOM 90 C LYS A 7 0.986 -5.132 2.369 1.00 0.00 C ATOM 91 O LYS A 7 1.578 -4.221 1.835 1.00 0.00 O ATOM 92 CB LYS A 7 0.299 -4.527 4.698 1.00 0.00 C ATOM 93 CG LYS A 7 -0.151 -5.274 5.954 1.00 0.00 C ATOM 94 CD LYS A 7 -1.646 -5.582 5.851 1.00 0.00 C ATOM 95 CE LYS A 7 -2.346 -5.175 7.150 1.00 0.00 C ATOM 96 NZ LYS A 7 -3.294 -6.285 7.442 1.00 0.00 N ATOM 0 H LYS A 7 3.026 -4.360 3.703 1.00 0.00 H new ATOM 0 HA LYS A 7 0.950 -6.486 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.844 -3.625 4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.570 -4.210 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.416 -6.199 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.048 -4.671 6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.081 -5.045 5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.796 -6.645 5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.629 -5.045 7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.872 -4.227 7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.812 -6.078 8.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.969 -6.381 6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.765 -7.173 7.554 1.00 0.00 H new ATOM 110 N ALA A 8 0.158 -5.885 1.705 1.00 0.00 N ATOM 111 CA ALA A 8 -0.073 -5.637 0.249 1.00 0.00 C ATOM 112 C ALA A 8 -0.148 -4.135 -0.024 1.00 0.00 C ATOM 113 O ALA A 8 -0.358 -3.342 0.872 1.00 0.00 O ATOM 114 CB ALA A 8 -1.408 -6.313 -0.067 1.00 0.00 C ATOM 0 H ALA A 8 -0.370 -6.662 2.103 1.00 0.00 H new ATOM 0 HA ALA A 8 0.733 -6.031 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.646 -6.173 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.337 -7.379 0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.194 -5.869 0.544 1.00 0.00 H new ATOM 120 N CYS A 9 0.039 -3.735 -1.248 1.00 0.00 N ATOM 121 CA CYS A 9 -0.004 -2.281 -1.561 1.00 0.00 C ATOM 122 C CYS A 9 -0.855 -2.011 -2.806 1.00 0.00 C ATOM 123 O CYS A 9 -0.358 -1.565 -3.819 1.00 0.00 O ATOM 124 CB CYS A 9 1.454 -1.899 -1.815 1.00 0.00 C ATOM 125 SG CYS A 9 2.195 -3.085 -2.965 1.00 0.00 S ATOM 0 H CYS A 9 0.219 -4.348 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.453 -1.702 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.511 -0.892 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.008 -1.891 -0.876 1.00 0.00 H new ATOM 130 N ALA A 10 -2.133 -2.263 -2.738 1.00 0.00 N ATOM 131 CA ALA A 10 -3.000 -2.000 -3.923 1.00 0.00 C ATOM 132 C ALA A 10 -3.540 -0.572 -3.852 1.00 0.00 C ATOM 133 O ALA A 10 -4.730 -0.343 -3.776 1.00 0.00 O ATOM 134 CB ALA A 10 -4.135 -3.022 -3.830 1.00 0.00 C ATOM 0 H ALA A 10 -2.613 -2.637 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.462 -2.094 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.815 -2.888 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.720 -4.030 -3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.680 -2.877 -2.897 1.00 0.00 H new ATOM 140 N GLY A 11 -2.657 0.385 -3.866 1.00 0.00 N ATOM 141 CA GLY A 11 -3.079 1.813 -3.788 1.00 0.00 C ATOM 142 C GLY A 11 -3.609 2.284 -5.143 1.00 0.00 C ATOM 143 O GLY A 11 -4.168 3.356 -5.258 1.00 0.00 O ATOM 0 H GLY A 11 -1.649 0.239 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.851 1.930 -3.027 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.235 2.433 -3.484 1.00 0.00 H new ATOM 147 N VAL A 12 -3.436 1.503 -6.171 1.00 0.00 N ATOM 148 CA VAL A 12 -3.934 1.930 -7.511 1.00 0.00 C ATOM 149 C VAL A 12 -5.438 1.663 -7.629 1.00 0.00 C ATOM 150 O VAL A 12 -6.091 2.147 -8.532 1.00 0.00 O ATOM 151 CB VAL A 12 -3.156 1.083 -8.517 1.00 0.00 C ATOM 152 CG1 VAL A 12 -3.392 1.623 -9.929 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.661 1.152 -8.194 1.00 0.00 C ATOM 0 H VAL A 12 -2.975 0.593 -6.145 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.788 2.997 -7.682 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.496 0.049 -8.459 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.837 1.019 -10.647 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.456 1.578 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.051 2.657 -9.985 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.106 0.548 -8.911 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.323 2.187 -8.253 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.488 0.770 -7.188 1.00 0.00 H new ATOM 163 N THR A 13 -5.993 0.895 -6.730 1.00 0.00 N ATOM 164 CA THR A 13 -7.454 0.601 -6.809 1.00 0.00 C ATOM 165 C THR A 13 -8.134 0.784 -5.444 1.00 0.00 C ATOM 166 O THR A 13 -9.341 0.902 -5.358 1.00 0.00 O ATOM 167 CB THR A 13 -7.539 -0.857 -7.261 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.856 -1.341 -7.041 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.542 -1.702 -6.465 1.00 0.00 C ATOM 0 H THR A 13 -5.502 0.461 -5.949 1.00 0.00 H new ATOM 0 HA THR A 13 -7.964 1.278 -7.495 1.00 0.00 H new ATOM 0 HB THR A 13 -7.298 -0.923 -8.322 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.914 -2.275 -7.331 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.605 -2.741 -6.789 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.532 -1.329 -6.635 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.778 -1.639 -5.403 1.00 0.00 H new ATOM 177 N GLN A 14 -7.380 0.807 -4.376 1.00 0.00 N ATOM 178 CA GLN A 14 -8.005 0.979 -3.029 1.00 0.00 C ATOM 179 C GLN A 14 -7.917 2.442 -2.583 1.00 0.00 C ATOM 180 O GLN A 14 -7.363 3.280 -3.266 1.00 0.00 O ATOM 181 CB GLN A 14 -7.202 0.064 -2.093 1.00 0.00 C ATOM 182 CG GLN A 14 -5.951 0.787 -1.590 1.00 0.00 C ATOM 183 CD GLN A 14 -5.117 -0.167 -0.733 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.644 -0.855 0.118 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.827 -0.234 -0.920 1.00 0.00 N ATOM 0 H GLN A 14 -6.364 0.715 -4.377 1.00 0.00 H new ATOM 0 HA GLN A 14 -9.064 0.720 -3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.821 -0.237 -1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.917 -0.847 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.361 1.144 -2.434 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.235 1.663 -1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.385 0.344 -1.635 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.261 -0.864 -0.351 1.00 0.00 H new ATOM 194 N LYS A 15 -8.467 2.753 -1.442 1.00 0.00 N ATOM 195 CA LYS A 15 -8.422 4.161 -0.948 1.00 0.00 C ATOM 196 C LYS A 15 -7.150 4.405 -0.130 1.00 0.00 C ATOM 197 O LYS A 15 -6.650 5.511 -0.063 1.00 0.00 O ATOM 198 CB LYS A 15 -9.668 4.318 -0.071 1.00 0.00 C ATOM 199 CG LYS A 15 -9.585 3.365 1.123 1.00 0.00 C ATOM 200 CD LYS A 15 -10.935 2.670 1.312 1.00 0.00 C ATOM 201 CE LYS A 15 -12.004 3.711 1.649 1.00 0.00 C ATOM 202 NZ LYS A 15 -13.050 2.966 2.405 1.00 0.00 N ATOM 0 H LYS A 15 -8.946 2.094 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.408 4.880 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.751 5.347 0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.564 4.107 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.802 2.625 0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.318 3.916 2.025 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.209 2.133 0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.867 1.932 2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.589 4.522 2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.416 4.160 0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.817 3.617 2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.433 2.204 1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.632 2.556 3.264 1.00 0.00 H new ATOM 216 N ILE A 16 -6.622 3.388 0.495 1.00 0.00 N ATOM 217 CA ILE A 16 -5.383 3.571 1.307 1.00 0.00 C ATOM 218 C ILE A 16 -4.160 3.045 0.549 1.00 0.00 C ATOM 219 O ILE A 16 -3.944 1.852 0.469 1.00 0.00 O ATOM 220 CB ILE A 16 -5.615 2.751 2.577 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.825 3.304 3.335 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.376 2.834 3.471 1.00 0.00 C ATOM 223 CD1 ILE A 16 -6.494 4.694 3.884 1.00 0.00 C ATOM 0 H ILE A 16 -6.994 2.438 0.479 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.191 4.621 1.525 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.802 1.712 2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.688 3.360 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.093 2.634 4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.541 2.250 4.376 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.514 2.438 2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.190 3.874 3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.356 5.087 4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.643 4.624 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.247 5.362 3.059 1.00 0.00 H new ATOM 235 N PRO A 17 -3.393 3.962 0.021 1.00 0.00 N ATOM 236 CA PRO A 17 -2.169 3.597 -0.738 1.00 0.00 C ATOM 237 C PRO A 17 -1.046 3.198 0.227 1.00 0.00 C ATOM 238 O PRO A 17 -1.169 3.352 1.422 1.00 0.00 O ATOM 239 CB PRO A 17 -1.811 4.882 -1.474 1.00 0.00 C ATOM 240 CG PRO A 17 -2.408 5.983 -0.653 1.00 0.00 C ATOM 241 CD PRO A 17 -3.596 5.412 0.078 1.00 0.00 C ATOM 0 HA PRO A 17 -2.316 2.751 -1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.731 4.998 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.215 4.882 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.676 6.375 0.053 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.713 6.814 -1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.638 5.768 1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.533 5.702 -0.398 1.00 0.00 H new ATOM 249 N CYS A 18 0.048 2.696 -0.283 1.00 0.00 N ATOM 250 CA CYS A 18 1.179 2.293 0.605 1.00 0.00 C ATOM 251 C CYS A 18 1.877 3.537 1.167 1.00 0.00 C ATOM 252 O CYS A 18 2.451 4.327 0.445 1.00 0.00 O ATOM 253 CB CYS A 18 2.117 1.485 -0.300 1.00 0.00 C ATOM 254 SG CYS A 18 3.660 1.093 0.571 1.00 0.00 S ATOM 0 H CYS A 18 0.208 2.547 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 18 0.853 1.710 1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.625 0.564 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.337 2.052 -1.204 1.00 0.00 H new ATOM 259 N CYS A 19 1.832 3.701 2.460 1.00 0.00 N ATOM 260 CA CYS A 19 2.491 4.874 3.103 1.00 0.00 C ATOM 261 C CYS A 19 3.875 5.000 2.511 1.00 0.00 C ATOM 262 O CYS A 19 4.394 6.077 2.298 1.00 0.00 O ATOM 263 CB CYS A 19 2.563 4.524 4.592 1.00 0.00 C ATOM 264 SG CYS A 19 2.150 5.981 5.583 1.00 0.00 S ATOM 0 H CYS A 19 1.362 3.066 3.106 1.00 0.00 H new ATOM 0 HA CYS A 19 1.964 5.816 2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.873 3.711 4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.563 4.172 4.845 1.00 0.00 H new ATOM 269 N GLY A 20 4.445 3.884 2.198 1.00 0.00 N ATOM 270 CA GLY A 20 5.779 3.886 1.559 1.00 0.00 C ATOM 271 C GLY A 20 5.534 3.759 0.067 1.00 0.00 C ATOM 272 O GLY A 20 4.998 4.651 -0.559 1.00 0.00 O ATOM 0 H GLY A 20 4.042 2.961 2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.319 4.805 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.387 3.059 1.925 1.00 0.00 H new ATOM 276 N SER A 21 5.871 2.649 -0.508 1.00 0.00 N ATOM 277 CA SER A 21 5.592 2.477 -1.952 1.00 0.00 C ATOM 278 C SER A 21 5.157 1.038 -2.217 1.00 0.00 C ATOM 279 O SER A 21 5.326 0.172 -1.387 1.00 0.00 O ATOM 280 CB SER A 21 6.899 2.805 -2.671 1.00 0.00 C ATOM 281 OG SER A 21 6.899 4.180 -3.035 1.00 0.00 O ATOM 0 H SER A 21 6.323 1.859 -0.048 1.00 0.00 H new ATOM 0 HA SER A 21 4.788 3.125 -2.302 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.749 2.588 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.006 2.181 -3.558 1.00 0.00 H new ATOM 0 HG SER A 21 6.315 4.679 -2.427 1.00 0.00 H new ATOM 287 N CYS A 22 4.589 0.766 -3.354 1.00 0.00 N ATOM 288 CA CYS A 22 4.146 -0.627 -3.628 1.00 0.00 C ATOM 289 C CYS A 22 5.163 -1.355 -4.506 1.00 0.00 C ATOM 290 O CYS A 22 5.106 -1.295 -5.719 1.00 0.00 O ATOM 291 CB CYS A 22 2.814 -0.484 -4.362 1.00 0.00 C ATOM 292 SG CYS A 22 2.160 -2.128 -4.741 1.00 0.00 S ATOM 0 H CYS A 22 4.413 1.439 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 22 4.050 -1.210 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.104 0.069 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.951 0.086 -5.281 1.00 0.00 H new ATOM 297 N VAL A 23 6.089 -2.049 -3.905 1.00 0.00 N ATOM 298 CA VAL A 23 7.105 -2.787 -4.715 1.00 0.00 C ATOM 299 C VAL A 23 6.867 -4.292 -4.624 1.00 0.00 C ATOM 300 O VAL A 23 6.647 -4.841 -3.565 1.00 0.00 O ATOM 301 CB VAL A 23 8.483 -2.446 -4.135 1.00 0.00 C ATOM 302 CG1 VAL A 23 9.453 -2.166 -5.281 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.411 -1.211 -3.226 1.00 0.00 C ATOM 0 H VAL A 23 6.188 -2.139 -2.894 1.00 0.00 H new ATOM 0 HA VAL A 23 7.038 -2.498 -5.764 1.00 0.00 H new ATOM 0 HB VAL A 23 8.827 -3.293 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.435 -1.923 -4.875 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.531 -3.049 -5.916 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.086 -1.326 -5.871 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.403 -0.993 -2.829 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.054 -0.356 -3.801 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.725 -1.406 -2.402 1.00 0.00 H new ATOM 313 N ARG A 24 6.927 -4.951 -5.739 1.00 0.00 N ATOM 314 CA ARG A 24 6.711 -6.425 -5.773 1.00 0.00 C ATOM 315 C ARG A 24 5.374 -6.786 -5.136 1.00 0.00 C ATOM 316 O ARG A 24 5.207 -7.827 -4.534 1.00 0.00 O ATOM 317 CB ARG A 24 7.883 -7.036 -5.005 1.00 0.00 C ATOM 318 CG ARG A 24 8.483 -8.188 -5.816 1.00 0.00 C ATOM 319 CD ARG A 24 9.234 -7.629 -7.028 1.00 0.00 C ATOM 320 NE ARG A 24 9.633 -8.826 -7.822 1.00 0.00 N ATOM 321 CZ ARG A 24 9.103 -9.038 -8.997 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.580 -8.430 -10.048 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.096 -9.859 -9.121 1.00 0.00 N ATOM 0 H ARG A 24 7.120 -4.527 -6.647 1.00 0.00 H new ATOM 0 HA ARG A 24 6.674 -6.807 -6.793 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.642 -6.277 -4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.545 -7.398 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.161 -8.770 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.694 -8.864 -6.145 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.600 -6.962 -7.612 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.106 -7.051 -6.720 1.00 0.00 H new ATOM 0 HE ARG A 24 10.320 -9.480 -7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.367 -7.789 -9.953 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.166 -8.596 -10.965 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.722 -10.335 -8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.683 -10.024 -10.039 1.00 0.00 H new ATOM 337 N GLY A 25 4.421 -5.928 -5.301 1.00 0.00 N ATOM 338 CA GLY A 25 3.059 -6.180 -4.751 1.00 0.00 C ATOM 339 C GLY A 25 3.091 -6.096 -3.233 1.00 0.00 C ATOM 340 O GLY A 25 2.287 -6.698 -2.549 1.00 0.00 O ATOM 0 H GLY A 25 4.523 -5.045 -5.801 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.355 -5.449 -5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.708 -7.164 -5.062 1.00 0.00 H new ATOM 344 N LYS A 26 4.012 -5.354 -2.693 1.00 0.00 N ATOM 345 CA LYS A 26 4.083 -5.240 -1.217 1.00 0.00 C ATOM 346 C LYS A 26 4.441 -3.815 -0.792 1.00 0.00 C ATOM 347 O LYS A 26 5.231 -3.146 -1.421 1.00 0.00 O ATOM 348 CB LYS A 26 5.178 -6.218 -0.789 1.00 0.00 C ATOM 349 CG LYS A 26 5.108 -6.425 0.726 1.00 0.00 C ATOM 350 CD LYS A 26 6.521 -6.599 1.285 1.00 0.00 C ATOM 351 CE LYS A 26 6.854 -8.091 1.369 1.00 0.00 C ATOM 352 NZ LYS A 26 6.891 -8.401 2.825 1.00 0.00 N ATOM 0 H LYS A 26 4.715 -4.824 -3.208 1.00 0.00 H new ATOM 0 HA LYS A 26 3.124 -5.469 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.052 -7.170 -1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.157 -5.831 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.622 -5.571 1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.504 -7.303 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.242 -6.090 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.592 -6.143 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.102 -8.692 0.857 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.812 -8.308 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.114 -9.408 2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.621 -7.820 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.964 -8.192 3.248 1.00 0.00 H new ATOM 366 N CYS A 27 3.877 -3.358 0.288 1.00 0.00 N ATOM 367 CA CYS A 27 4.190 -1.986 0.780 1.00 0.00 C ATOM 368 C CYS A 27 5.553 -1.999 1.472 1.00 0.00 C ATOM 369 O CYS A 27 5.728 -2.593 2.517 1.00 0.00 O ATOM 370 CB CYS A 27 3.062 -1.662 1.767 1.00 0.00 C ATOM 371 SG CYS A 27 3.096 0.093 2.236 1.00 0.00 S ATOM 0 H CYS A 27 3.208 -3.878 0.856 1.00 0.00 H new ATOM 0 HA CYS A 27 4.246 -1.242 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.099 -1.904 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.163 -2.283 2.657 1.00 0.00 H new ATOM 376 N SER A 28 6.525 -1.365 0.885 1.00 0.00 N ATOM 377 CA SER A 28 7.884 -1.348 1.502 1.00 0.00 C ATOM 378 C SER A 28 8.008 -0.176 2.480 1.00 0.00 C ATOM 379 O SER A 28 7.294 0.796 2.302 1.00 0.00 O ATOM 380 CB SER A 28 8.850 -1.174 0.332 1.00 0.00 C ATOM 381 OG SER A 28 9.302 0.173 0.292 1.00 0.00 O ATOM 382 OXT SER A 28 8.816 -0.271 3.389 1.00 0.00 O ATOM 0 H SER A 28 6.441 -0.857 0.005 1.00 0.00 H new ATOM 0 HA SER A 28 8.090 -2.256 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.697 -1.851 0.441 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.355 -1.432 -0.604 1.00 0.00 H new ATOM 0 HG SER A 28 9.923 0.287 -0.457 1.00 0.00 H new TER 388 SER A 28