USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (9 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 6 HYP H : A 6 HYP N : A 5 LYS C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -165:sc= 2.54 (180deg=2.24) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 0.00296 (180deg=-0.0126) USER MOD Single : A 6 HYP OD1 : rot -150:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -81:sc= 0.755 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 1.54 K(o=1.5,f=-12!) USER MOD Single : A 22 SER OG : rot 109:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.699 7.089 -2.030 1.00 0.00 N ATOM 2 CA ASP A 1 5.594 7.989 -2.474 1.00 0.00 C ATOM 3 C ASP A 1 5.080 8.534 -1.176 1.00 0.00 C ATOM 4 O ASP A 1 5.891 8.748 -0.274 1.00 0.00 O ATOM 5 CB ASP A 1 4.504 7.249 -3.307 1.00 0.00 C ATOM 6 CG ASP A 1 4.993 6.944 -4.728 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.122 7.372 -5.086 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.232 6.271 -5.472 1.00 0.00 O ATOM 0 H1 ASP A 1 7.298 6.846 -2.845 1.00 0.00 H new ATOM 0 H2 ASP A 1 7.273 7.573 -1.311 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.297 6.220 -1.625 1.00 0.00 H new ATOM 0 HA ASP A 1 5.924 8.769 -3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.232 6.319 -2.807 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.603 7.861 -3.355 1.00 0.00 H new ATOM 15 N ASP A 2 3.762 8.797 -1.042 1.00 0.00 N ATOM 16 CA ASP A 2 3.193 9.340 0.170 1.00 0.00 C ATOM 17 C ASP A 2 2.318 8.248 0.693 1.00 0.00 C ATOM 18 O ASP A 2 2.677 7.543 1.632 1.00 0.00 O ATOM 19 CB ASP A 2 2.405 10.658 -0.070 1.00 0.00 C ATOM 20 CG ASP A 2 1.896 11.254 1.247 1.00 0.00 C ATOM 21 OD1 ASP A 2 2.744 11.528 2.138 1.00 0.00 O ATOM 22 OD2 ASP A 2 0.657 11.437 1.377 1.00 0.00 O ATOM 0 H ASP A 2 3.079 8.632 -1.781 1.00 0.00 H new ATOM 0 HA ASP A 2 3.967 9.627 0.882 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.047 11.381 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.562 10.464 -0.733 1.00 0.00 H new ATOM 27 N CYS A 3 1.152 8.041 0.054 1.00 0.00 N ATOM 28 CA CYS A 3 0.385 6.851 0.275 1.00 0.00 C ATOM 29 C CYS A 3 0.242 6.261 -1.089 1.00 0.00 C ATOM 30 O CYS A 3 0.460 6.944 -2.092 1.00 0.00 O ATOM 31 CB CYS A 3 -0.967 7.017 1.036 1.00 0.00 C ATOM 32 SG CYS A 3 -2.240 8.080 0.270 1.00 0.00 S ATOM 0 H CYS A 3 0.741 8.694 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 3 0.901 6.196 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.397 6.026 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.749 7.414 2.027 1.00 0.00 H new ATOM 37 N ILE A 4 -0.047 4.948 -1.122 1.00 0.00 N ATOM 38 CA ILE A 4 -0.114 4.136 -2.301 1.00 0.00 C ATOM 39 C ILE A 4 -1.589 4.026 -2.599 1.00 0.00 C ATOM 40 O ILE A 4 -2.411 3.934 -1.685 1.00 0.00 O ATOM 41 CB ILE A 4 0.527 2.765 -2.093 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.928 2.874 -1.438 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.588 2.007 -3.436 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.479 1.512 -1.001 1.00 0.00 C ATOM 0 H ILE A 4 -0.247 4.419 -0.273 1.00 0.00 H new ATOM 0 HA ILE A 4 0.442 4.575 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.095 2.199 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.621 3.333 -2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.871 3.534 -0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.046 1.030 -3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.421 1.877 -3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.182 2.578 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.462 1.645 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.803 1.062 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.565 0.859 -1.869 1.00 0.00 H new ATOM 56 N LYS A 5 -1.940 4.071 -3.902 1.00 0.00 N ATOM 57 CA LYS A 5 -3.277 4.252 -4.422 1.00 0.00 C ATOM 58 C LYS A 5 -4.144 3.060 -4.086 1.00 0.00 C ATOM 59 O LYS A 5 -3.630 1.943 -4.137 1.00 0.00 O ATOM 60 CB LYS A 5 -3.211 4.376 -5.969 1.00 0.00 C ATOM 61 CG LYS A 5 -4.542 4.656 -6.693 1.00 0.00 C ATOM 62 CD LYS A 5 -4.411 4.714 -8.227 1.00 0.00 C ATOM 63 CE LYS A 5 -3.988 3.387 -8.885 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.998 2.315 -8.668 1.00 0.00 N ATOM 0 H LYS A 5 -1.248 3.975 -4.645 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.702 5.151 -3.976 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.512 5.175 -6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.793 3.452 -6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.260 3.880 -6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.948 5.602 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.367 5.025 -8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.683 5.482 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.846 3.541 -9.955 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.028 3.069 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.702 1.453 -9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.079 2.115 -7.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.920 2.628 -9.033 1.00 0.00 H new HETATM 78 N HYP A 6 -5.435 3.238 -3.788 1.00 0.00 N HETATM 79 CA HYP A 6 -6.312 2.085 -3.593 1.00 0.00 C HETATM 80 C HYP A 6 -6.391 1.225 -4.829 1.00 0.00 C HETATM 81 O HYP A 6 -6.644 1.768 -5.903 1.00 0.00 O HETATM 82 CB HYP A 6 -7.698 2.671 -3.302 1.00 0.00 C HETATM 83 CG HYP A 6 -7.399 4.013 -2.665 1.00 0.00 C HETATM 84 CD HYP A 6 -6.116 4.457 -3.347 1.00 0.00 C HETATM 85 OD1 HYP A 6 -7.079 3.729 -1.329 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.488 5.025 -2.660 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.332 5.108 -4.194 1.00 0.00 H new HETATM 0 HG HYP A 6 -8.203 4.744 -2.741 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -7.334 4.487 -0.763 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.284 2.783 -4.214 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -8.271 2.029 -2.632 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.936 1.452 -2.789 1.00 0.00 H new ATOM 93 N TYR A 7 -6.145 -0.100 -4.689 1.00 0.00 N ATOM 94 CA TYR A 7 -6.018 -1.062 -5.756 1.00 0.00 C ATOM 95 C TYR A 7 -4.956 -0.689 -6.747 1.00 0.00 C ATOM 96 O TYR A 7 -5.057 -0.997 -7.931 1.00 0.00 O ATOM 97 CB TYR A 7 -7.345 -1.424 -6.465 1.00 0.00 C ATOM 98 CG TYR A 7 -8.259 -2.070 -5.460 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.030 -3.399 -5.059 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.311 -1.352 -4.869 1.00 0.00 C ATOM 101 CE1 TYR A 7 -8.834 -3.997 -4.082 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.122 -1.949 -3.897 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.887 -3.272 -3.503 1.00 0.00 C ATOM 104 OH TYR A 7 -10.710 -3.858 -2.519 1.00 0.00 O ATOM 0 H TYR A 7 -6.027 -0.527 -3.770 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.701 -1.973 -5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.809 -0.530 -6.880 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.157 -2.102 -7.298 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.226 -3.963 -5.509 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.496 -0.331 -5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.644 -5.015 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.930 -1.389 -3.450 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.386 -3.210 -2.230 1.00 0.00 H new ATOM 114 N GLY A 8 -3.872 -0.051 -6.265 1.00 0.00 N ATOM 115 CA GLY A 8 -2.629 0.017 -6.978 1.00 0.00 C ATOM 116 C GLY A 8 -1.807 -1.014 -6.290 1.00 0.00 C ATOM 117 O GLY A 8 -2.174 -1.476 -5.209 1.00 0.00 O ATOM 0 H GLY A 8 -3.857 0.427 -5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.756 -0.206 -8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.177 1.007 -6.912 1.00 0.00 H new ATOM 121 N PHE A 9 -0.671 -1.409 -6.905 1.00 0.00 N ATOM 122 CA PHE A 9 0.194 -2.436 -6.370 1.00 0.00 C ATOM 123 C PHE A 9 0.903 -1.885 -5.167 1.00 0.00 C ATOM 124 O PHE A 9 1.141 -0.680 -5.086 1.00 0.00 O ATOM 125 CB PHE A 9 1.308 -2.914 -7.342 1.00 0.00 C ATOM 126 CG PHE A 9 0.745 -3.318 -8.682 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.232 -4.325 -8.782 1.00 0.00 C ATOM 128 CD2 PHE A 9 1.216 -2.712 -9.863 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.742 -4.704 -10.030 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.718 -3.099 -11.112 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.260 -4.097 -11.197 1.00 0.00 C ATOM 0 H PHE A 9 -0.344 -1.013 -7.786 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.457 -3.284 -6.156 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.038 -2.116 -7.480 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.838 -3.758 -6.901 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.592 -4.811 -7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.969 -1.941 -9.804 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.507 -5.464 -10.093 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.088 -2.628 -12.011 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.642 -4.399 -12.161 1.00 0.00 H new ATOM 141 N CYS A 10 1.279 -2.755 -4.217 1.00 0.00 N ATOM 142 CA CYS A 10 2.146 -2.381 -3.141 1.00 0.00 C ATOM 143 C CYS A 10 2.774 -3.712 -2.885 1.00 0.00 C ATOM 144 O CYS A 10 2.526 -4.641 -3.656 1.00 0.00 O ATOM 145 CB CYS A 10 1.454 -1.750 -1.898 1.00 0.00 C ATOM 146 SG CYS A 10 0.224 -2.805 -1.089 1.00 0.00 S ATOM 0 H CYS A 10 0.980 -3.730 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 10 2.832 -1.568 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.220 -1.486 -1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.971 -0.822 -2.202 1.00 0.00 H new ATOM 151 N SER A 11 3.638 -3.810 -1.854 1.00 0.00 N ATOM 152 CA SER A 11 4.538 -4.872 -1.492 1.00 0.00 C ATOM 153 C SER A 11 5.624 -3.930 -1.076 1.00 0.00 C ATOM 154 O SER A 11 5.288 -2.887 -0.507 1.00 0.00 O ATOM 155 CB SER A 11 4.970 -5.927 -2.554 1.00 0.00 C ATOM 156 OG SER A 11 5.079 -5.350 -3.848 1.00 0.00 O ATOM 0 H SER A 11 3.713 -3.041 -1.188 1.00 0.00 H new ATOM 0 HA SER A 11 4.137 -5.607 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.927 -6.363 -2.267 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.244 -6.740 -2.577 1.00 0.00 H new ATOM 0 HG SER A 11 4.188 -5.280 -4.251 1.00 0.00 H new ATOM 162 N LEU A 12 6.907 -4.207 -1.393 1.00 0.00 N ATOM 163 CA LEU A 12 7.996 -3.317 -1.077 1.00 0.00 C ATOM 164 C LEU A 12 8.691 -2.908 -2.351 1.00 0.00 C ATOM 165 O LEU A 12 9.727 -3.497 -2.657 1.00 0.00 O ATOM 166 CB LEU A 12 9.055 -3.975 -0.155 1.00 0.00 C ATOM 167 CG LEU A 12 8.535 -4.315 1.263 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.518 -5.243 2.004 1.00 0.00 C ATOM 169 CD2 LEU A 12 8.233 -3.050 2.091 1.00 0.00 C ATOM 0 H LEU A 12 7.195 -5.059 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 12 7.565 -2.462 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.414 -4.889 -0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.910 -3.305 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 12 7.591 -4.847 1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.129 -5.466 2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.636 -6.170 1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.485 -4.749 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.871 -3.339 3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.143 -2.459 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.472 -2.457 1.585 1.00 0.00 H new ATOM 181 N PRO A 13 8.228 -1.928 -3.128 1.00 0.00 N ATOM 182 CA PRO A 13 9.027 -1.341 -4.189 1.00 0.00 C ATOM 183 C PRO A 13 9.899 -0.232 -3.652 1.00 0.00 C ATOM 184 O PRO A 13 10.665 0.327 -4.438 1.00 0.00 O ATOM 185 CB PRO A 13 7.994 -0.762 -5.167 1.00 0.00 C ATOM 186 CG PRO A 13 6.767 -0.467 -4.299 1.00 0.00 C ATOM 187 CD PRO A 13 6.812 -1.585 -3.262 1.00 0.00 C ATOM 0 HA PRO A 13 9.692 -2.070 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.366 0.142 -5.648 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.758 -1.471 -5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.826 0.518 -3.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.845 -0.491 -4.880 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.395 -1.256 -2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.227 -2.446 -3.586 1.00 0.00 H new ATOM 195 N ILE A 14 9.780 0.143 -2.355 1.00 0.00 N ATOM 196 CA ILE A 14 10.580 1.110 -1.646 1.00 0.00 C ATOM 197 C ILE A 14 10.191 2.505 -2.061 1.00 0.00 C ATOM 198 O ILE A 14 9.653 3.282 -1.274 1.00 0.00 O ATOM 199 CB ILE A 14 12.078 0.818 -1.651 1.00 0.00 C ATOM 200 CG1 ILE A 14 12.309 -0.655 -1.207 1.00 0.00 C ATOM 201 CG2 ILE A 14 12.784 1.810 -0.706 1.00 0.00 C ATOM 202 CD1 ILE A 14 13.778 -1.056 -1.034 1.00 0.00 C ATOM 0 H ILE A 14 9.064 -0.266 -1.754 1.00 0.00 H new ATOM 0 HA ILE A 14 10.348 1.022 -0.585 1.00 0.00 H new ATOM 0 HB ILE A 14 12.494 0.942 -2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 14 11.789 -0.820 -0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 14 11.852 -1.317 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 14 13.855 1.610 -0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 14 12.607 2.829 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 14 12.390 1.694 0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 14 13.836 -2.099 -0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 14 14.304 -0.929 -1.980 1.00 0.00 H new ATOM 0 HD13 ILE A 14 14.240 -0.425 -0.275 1.00 0.00 H new ATOM 214 N LEU A 15 10.422 2.855 -3.338 1.00 0.00 N ATOM 215 CA LEU A 15 10.294 4.204 -3.844 1.00 0.00 C ATOM 216 C LEU A 15 8.839 4.557 -3.917 1.00 0.00 C ATOM 217 O LEU A 15 8.413 5.666 -3.583 1.00 0.00 O ATOM 218 CB LEU A 15 10.888 4.397 -5.265 1.00 0.00 C ATOM 219 CG LEU A 15 12.408 4.115 -5.423 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.262 4.715 -4.288 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.738 2.627 -5.658 1.00 0.00 C ATOM 0 H LEU A 15 10.708 2.183 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 15 10.851 4.843 -3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.347 3.747 -5.953 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.697 5.423 -5.579 1.00 0.00 H new ATOM 0 HG LEU A 15 12.688 4.640 -6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.313 4.481 -4.460 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.130 5.797 -4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.948 4.292 -3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.816 2.505 -5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.384 2.038 -4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.247 2.285 -6.569 1.00 0.00 H new ATOM 233 N LYS A 16 8.035 3.564 -4.336 1.00 0.00 N ATOM 234 CA LYS A 16 6.615 3.710 -4.474 1.00 0.00 C ATOM 235 C LYS A 16 5.950 3.142 -3.254 1.00 0.00 C ATOM 236 O LYS A 16 4.771 2.800 -3.303 1.00 0.00 O ATOM 237 CB LYS A 16 6.058 3.037 -5.750 1.00 0.00 C ATOM 238 CG LYS A 16 6.821 3.446 -7.020 1.00 0.00 C ATOM 239 CD LYS A 16 6.216 2.877 -8.312 1.00 0.00 C ATOM 240 CE LYS A 16 7.088 3.165 -9.542 1.00 0.00 C ATOM 241 NZ LYS A 16 6.463 2.654 -10.790 1.00 0.00 N ATOM 0 H LYS A 16 8.378 2.636 -4.586 1.00 0.00 H new ATOM 0 HA LYS A 16 6.398 4.774 -4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.107 1.954 -5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.006 3.298 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.841 4.534 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.855 3.112 -6.936 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.086 1.800 -8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.225 3.304 -8.465 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.250 4.239 -9.630 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.067 2.704 -9.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.080 2.867 -11.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.331 1.625 -10.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.540 3.112 -10.929 1.00 0.00 H new ATOM 255 N ASN A 17 6.678 3.032 -2.111 1.00 0.00 N ATOM 256 CA ASN A 17 6.041 2.664 -0.864 1.00 0.00 C ATOM 257 C ASN A 17 5.520 3.917 -0.232 1.00 0.00 C ATOM 258 O ASN A 17 5.720 5.032 -0.715 1.00 0.00 O ATOM 259 CB ASN A 17 6.921 1.914 0.181 1.00 0.00 C ATOM 260 CG ASN A 17 6.913 0.403 -0.067 1.00 0.00 C ATOM 261 OD1 ASN A 17 7.947 -0.167 -0.420 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.731 -0.253 0.128 1.00 0.00 N ATOM 0 H ASN A 17 7.683 3.193 -2.049 1.00 0.00 H new ATOM 0 HA ASN A 17 5.268 1.946 -1.137 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.944 2.287 0.133 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.553 2.122 1.186 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.677 -1.261 -0.019 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.902 0.265 0.421 1.00 0.00 H new ATOM 269 N GLY A 18 4.800 3.712 0.874 1.00 0.00 N ATOM 270 CA GLY A 18 4.065 4.660 1.629 1.00 0.00 C ATOM 271 C GLY A 18 3.276 3.641 2.379 1.00 0.00 C ATOM 272 O GLY A 18 3.673 2.470 2.391 1.00 0.00 O ATOM 0 H GLY A 18 4.728 2.779 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.686 5.290 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.454 5.327 1.020 1.00 0.00 H new ATOM 276 N LEU A 19 2.126 4.037 2.951 1.00 0.00 N ATOM 277 CA LEU A 19 1.109 3.121 3.409 1.00 0.00 C ATOM 278 C LEU A 19 0.119 3.166 2.296 1.00 0.00 C ATOM 279 O LEU A 19 0.267 3.963 1.374 1.00 0.00 O ATOM 280 CB LEU A 19 0.404 3.575 4.712 1.00 0.00 C ATOM 281 CG LEU A 19 1.284 3.423 5.974 1.00 0.00 C ATOM 282 CD1 LEU A 19 0.722 4.259 7.140 1.00 0.00 C ATOM 283 CD2 LEU A 19 1.451 1.947 6.386 1.00 0.00 C ATOM 0 H LEU A 19 1.889 5.018 3.103 1.00 0.00 H new ATOM 0 HA LEU A 19 1.532 2.143 3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.106 4.619 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.509 2.994 4.843 1.00 0.00 H new ATOM 0 HG LEU A 19 2.275 3.803 5.725 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.358 4.135 8.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.697 5.311 6.855 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.288 3.923 7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.076 1.886 7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.473 1.516 6.599 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.922 1.394 5.574 1.00 0.00 H new ATOM 295 N CYS A 20 -0.938 2.345 2.323 1.00 0.00 N ATOM 296 CA CYS A 20 -1.951 2.438 1.308 1.00 0.00 C ATOM 297 C CYS A 20 -2.923 3.440 1.809 1.00 0.00 C ATOM 298 O CYS A 20 -3.116 3.554 3.016 1.00 0.00 O ATOM 299 CB CYS A 20 -2.693 1.119 1.089 1.00 0.00 C ATOM 300 SG CYS A 20 -1.641 -0.032 0.176 1.00 0.00 S ATOM 0 H CYS A 20 -1.098 1.627 3.030 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.491 2.704 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.974 0.686 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.616 1.298 0.538 1.00 0.00 H new ATOM 305 N CYS A 21 -3.574 4.194 0.895 1.00 0.00 N ATOM 306 CA CYS A 21 -4.420 5.303 1.293 1.00 0.00 C ATOM 307 C CYS A 21 -5.706 4.798 1.909 1.00 0.00 C ATOM 308 O CYS A 21 -6.409 5.541 2.590 1.00 0.00 O ATOM 309 CB CYS A 21 -4.786 6.268 0.134 1.00 0.00 C ATOM 310 SG CYS A 21 -3.373 6.836 -0.883 1.00 0.00 S ATOM 0 H CYS A 21 -3.520 4.043 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.828 5.864 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.505 5.772 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.285 7.141 0.554 1.00 0.00 H new ATOM 315 N SER A 22 -6.032 3.503 1.683 1.00 0.00 N ATOM 316 CA SER A 22 -7.165 2.815 2.237 1.00 0.00 C ATOM 317 C SER A 22 -6.804 2.208 3.568 1.00 0.00 C ATOM 318 O SER A 22 -7.684 1.830 4.340 1.00 0.00 O ATOM 319 CB SER A 22 -7.551 1.648 1.299 1.00 0.00 C ATOM 320 OG SER A 22 -6.384 0.947 0.865 1.00 0.00 O ATOM 0 H SER A 22 -5.470 2.904 1.078 1.00 0.00 H new ATOM 0 HA SER A 22 -7.982 3.527 2.351 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.222 0.963 1.818 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.094 2.032 0.435 1.00 0.00 H new ATOM 0 HG SER A 22 -6.352 0.067 1.296 1.00 0.00 H new ATOM 326 N GLY A 23 -5.494 2.074 3.854 1.00 0.00 N ATOM 327 CA GLY A 23 -5.004 1.425 5.038 1.00 0.00 C ATOM 328 C GLY A 23 -4.215 0.225 4.628 1.00 0.00 C ATOM 329 O GLY A 23 -2.986 0.255 4.638 1.00 0.00 O ATOM 0 H GLY A 23 -4.754 2.426 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.381 2.109 5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.834 1.131 5.680 1.00 0.00 H new ATOM 333 N ALA A 24 -4.899 -0.887 4.271 1.00 0.00 N ATOM 334 CA ALA A 24 -4.242 -2.171 4.148 1.00 0.00 C ATOM 335 C ALA A 24 -3.534 -2.301 2.829 1.00 0.00 C ATOM 336 O ALA A 24 -3.947 -1.729 1.819 1.00 0.00 O ATOM 337 CB ALA A 24 -5.186 -3.381 4.291 1.00 0.00 C ATOM 0 H ALA A 24 -5.899 -0.902 4.068 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.536 -2.189 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.614 -4.303 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.661 -3.358 5.272 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.952 -3.339 3.516 1.00 0.00 H new ATOM 343 N CYS A 25 -2.445 -3.091 2.834 1.00 0.00 N ATOM 344 CA CYS A 25 -1.587 -3.334 1.723 1.00 0.00 C ATOM 345 C CYS A 25 -1.546 -4.815 1.818 1.00 0.00 C ATOM 346 O CYS A 25 -1.464 -5.344 2.928 1.00 0.00 O ATOM 347 CB CYS A 25 -0.157 -2.746 1.932 1.00 0.00 C ATOM 348 SG CYS A 25 1.078 -3.260 0.692 1.00 0.00 S ATOM 0 H CYS A 25 -2.148 -3.591 3.672 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.917 -2.900 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.224 -1.658 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.199 -3.039 2.920 1.00 0.00 H new ATOM 353 N VAL A 26 -1.647 -5.505 0.673 1.00 0.00 N ATOM 354 CA VAL A 26 -1.332 -6.894 0.496 1.00 0.00 C ATOM 355 C VAL A 26 -0.559 -6.772 -0.798 1.00 0.00 C ATOM 356 O VAL A 26 0.282 -5.894 -0.899 1.00 0.00 O ATOM 357 CB VAL A 26 -2.568 -7.803 0.571 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.726 -7.360 -0.357 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.193 -9.298 0.449 1.00 0.00 C ATOM 0 H VAL A 26 -1.970 -5.068 -0.190 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.755 -7.408 1.265 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.981 -7.680 1.572 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.563 -8.050 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.047 -6.355 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.384 -7.363 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.096 -9.906 0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.699 -9.472 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.519 -9.571 1.261 1.00 0.00 H new ATOM 369 N GLY A 27 -0.803 -7.535 -1.884 1.00 0.00 N ATOM 370 CA GLY A 27 -0.034 -7.352 -3.114 1.00 0.00 C ATOM 371 C GLY A 27 -0.528 -6.149 -3.878 1.00 0.00 C ATOM 372 O GLY A 27 0.021 -5.728 -4.895 1.00 0.00 O ATOM 0 H GLY A 27 -1.513 -8.266 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.022 -7.228 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.116 -8.243 -3.736 1.00 0.00 H new ATOM 376 N VAL A 28 -1.608 -5.560 -3.361 1.00 0.00 N ATOM 377 CA VAL A 28 -2.308 -4.449 -3.913 1.00 0.00 C ATOM 378 C VAL A 28 -2.719 -3.781 -2.655 1.00 0.00 C ATOM 379 O VAL A 28 -2.670 -4.410 -1.596 1.00 0.00 O ATOM 380 CB VAL A 28 -3.550 -4.783 -4.743 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.090 -5.263 -6.133 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.459 -5.820 -4.036 1.00 0.00 C ATOM 0 H VAL A 28 -2.026 -5.884 -2.489 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.698 -3.890 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.164 -3.889 -4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.962 -5.506 -6.741 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.517 -4.473 -6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.465 -6.149 -6.023 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.328 -6.027 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.901 -6.742 -3.873 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.788 -5.421 -3.077 1.00 0.00 H new ATOM 392 N CYS A 29 -3.138 -2.511 -2.744 1.00 0.00 N ATOM 393 CA CYS A 29 -3.763 -1.815 -1.650 1.00 0.00 C ATOM 394 C CYS A 29 -5.190 -2.253 -1.576 1.00 0.00 C ATOM 395 O CYS A 29 -5.843 -2.387 -2.611 1.00 0.00 O ATOM 396 CB CYS A 29 -3.765 -0.299 -1.870 1.00 0.00 C ATOM 397 SG CYS A 29 -2.101 0.384 -1.739 1.00 0.00 S ATOM 0 H CYS A 29 -3.045 -1.949 -3.590 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.207 -2.042 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.177 -0.073 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.415 0.176 -1.135 1.00 0.00 H new ATOM 402 N ALA A 30 -5.699 -2.497 -0.352 1.00 0.00 N ATOM 403 CA ALA A 30 -7.018 -3.036 -0.177 1.00 0.00 C ATOM 404 C ALA A 30 -7.445 -2.519 1.157 1.00 0.00 C ATOM 405 O ALA A 30 -6.982 -1.462 1.586 1.00 0.00 O ATOM 406 CB ALA A 30 -7.045 -4.579 -0.188 1.00 0.00 C ATOM 0 H ALA A 30 -5.197 -2.321 0.518 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.676 -2.739 -0.994 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.069 -4.926 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.663 -4.943 -1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.422 -4.960 0.621 1.00 0.00 H new ATOM 412 N ASP A 31 -8.313 -3.254 1.870 1.00 0.00 N ATOM 413 CA ASP A 31 -8.727 -2.904 3.189 1.00 0.00 C ATOM 414 C ASP A 31 -8.815 -4.276 3.749 1.00 0.00 C ATOM 415 O ASP A 31 -8.854 -5.237 2.977 1.00 0.00 O ATOM 416 CB ASP A 31 -10.072 -2.124 3.295 1.00 0.00 C ATOM 417 CG ASP A 31 -11.204 -2.723 2.447 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.709 -3.819 2.812 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.587 -2.081 1.432 1.00 0.00 O ATOM 0 H ASP A 31 -8.737 -4.113 1.520 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.063 -2.201 3.693 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.386 -2.100 4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.908 -1.091 2.988 1.00 0.00 H new ATOM 424 N LEU A 32 -8.813 -4.378 5.083 1.00 0.00 N ATOM 425 CA LEU A 32 -9.141 -5.541 5.834 1.00 0.00 C ATOM 426 C LEU A 32 -9.664 -4.755 7.039 1.00 0.00 C ATOM 427 O LEU A 32 -9.370 -3.551 7.107 1.00 0.00 O ATOM 428 CB LEU A 32 -7.946 -6.415 6.297 1.00 0.00 C ATOM 429 CG LEU A 32 -7.236 -7.199 5.168 1.00 0.00 C ATOM 430 CD1 LEU A 32 -5.976 -7.914 5.690 1.00 0.00 C ATOM 431 CD2 LEU A 32 -8.180 -8.193 4.464 1.00 0.00 C ATOM 0 H LEU A 32 -8.564 -3.589 5.680 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.763 -6.265 5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.215 -5.774 6.789 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.302 -7.125 7.044 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.928 -6.465 4.423 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.500 -8.456 4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.280 -7.178 6.091 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.255 -8.615 6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.635 -8.719 3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.557 -8.914 5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.017 -7.651 4.024 1.00 0.00 H new HETATM 443 N NH2 A 33 -10.423 -5.409 7.955 1.00 0.00 N TER 446 NH2 A 33