USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -148:sc= -0.0393 (180deg=-0.515) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 131:sc= -0.681 (180deg=-3.14!) USER MOD Single : A 1 SER OG : rot 180:sc= -0.209 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= -0.0183 (180deg=-0.348) USER MOD Single : A 19 SER OG : rot 180:sc=0.000262 USER MOD Single : A 30 ASN : amide:sc= -1.54 K(o=-1.5,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.118 11.410 2.186 1.00 0.00 N ATOM 2 CA SER A 1 0.992 11.738 3.636 1.00 0.00 C ATOM 3 C SER A 1 2.328 11.477 4.343 1.00 0.00 C ATOM 4 O SER A 1 3.251 10.916 3.783 1.00 0.00 O ATOM 5 CB SER A 1 -0.158 10.874 4.254 1.00 0.00 C ATOM 6 OG SER A 1 -0.285 11.322 5.596 1.00 0.00 O ATOM 0 H2 SER A 1 0.323 10.805 1.897 1.00 0.00 H new ATOM 0 HA SER A 1 0.745 12.792 3.766 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.090 11.009 3.705 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.084 9.812 4.215 1.00 0.00 H new ATOM 0 HG SER A 1 -0.996 10.818 6.043 1.00 0.00 H new ATOM 12 N GLY A 2 2.371 11.915 5.569 1.00 0.00 N ATOM 13 CA GLY A 2 3.588 11.752 6.418 1.00 0.00 C ATOM 14 C GLY A 2 3.196 11.713 7.894 1.00 0.00 C ATOM 15 O GLY A 2 3.258 12.716 8.579 1.00 0.00 O ATOM 0 H GLY A 2 1.596 12.391 6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.109 10.834 6.148 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.279 12.576 6.239 1.00 0.00 H new ATOM 19 N SER A 3 2.805 10.544 8.334 1.00 0.00 N ATOM 20 CA SER A 3 2.390 10.353 9.761 1.00 0.00 C ATOM 21 C SER A 3 3.601 9.973 10.626 1.00 0.00 C ATOM 22 O SER A 3 3.520 9.961 11.839 1.00 0.00 O ATOM 23 CB SER A 3 1.336 9.241 9.827 1.00 0.00 C ATOM 24 OG SER A 3 0.294 9.694 8.974 1.00 0.00 O ATOM 0 H SER A 3 2.754 9.703 7.760 1.00 0.00 H new ATOM 0 HA SER A 3 1.973 11.285 10.143 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.742 8.288 9.488 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.979 9.091 10.846 1.00 0.00 H new ATOM 0 HG SER A 3 -0.428 9.031 8.959 1.00 0.00 H new ATOM 30 N ASP A 4 4.683 9.675 9.953 1.00 0.00 N ATOM 31 CA ASP A 4 5.958 9.282 10.628 1.00 0.00 C ATOM 32 C ASP A 4 7.117 10.153 10.119 1.00 0.00 C ATOM 33 O ASP A 4 8.057 10.417 10.843 1.00 0.00 O ATOM 34 CB ASP A 4 6.228 7.797 10.328 1.00 0.00 C ATOM 35 CG ASP A 4 7.530 7.353 11.021 1.00 0.00 C ATOM 36 OD1 ASP A 4 7.436 7.002 12.186 1.00 0.00 O ATOM 37 OD2 ASP A 4 8.547 7.390 10.344 1.00 0.00 O ATOM 0 H ASP A 4 4.737 9.688 8.935 1.00 0.00 H new ATOM 0 HA ASP A 4 5.873 9.431 11.704 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.394 7.189 10.677 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.307 7.642 9.252 1.00 0.00 H new ATOM 42 N GLY A 5 7.001 10.567 8.883 1.00 0.00 N ATOM 43 CA GLY A 5 8.052 11.422 8.253 1.00 0.00 C ATOM 44 C GLY A 5 7.693 11.757 6.801 1.00 0.00 C ATOM 45 O GLY A 5 8.142 12.754 6.271 1.00 0.00 O ATOM 0 H GLY A 5 6.212 10.346 8.276 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.167 12.343 8.824 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.012 10.906 8.284 1.00 0.00 H new ATOM 49 N GLY A 6 6.893 10.911 6.199 1.00 0.00 N ATOM 50 CA GLY A 6 6.471 11.129 4.781 1.00 0.00 C ATOM 51 C GLY A 6 7.614 10.800 3.819 1.00 0.00 C ATOM 52 O GLY A 6 7.955 11.592 2.962 1.00 0.00 O ATOM 0 H GLY A 6 6.511 10.071 6.634 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.607 10.505 4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.161 12.165 4.644 1.00 0.00 H new ATOM 56 N VAL A 7 8.165 9.627 4.004 1.00 0.00 N ATOM 57 CA VAL A 7 9.298 9.144 3.150 1.00 0.00 C ATOM 58 C VAL A 7 8.676 8.319 2.004 1.00 0.00 C ATOM 59 O VAL A 7 9.105 7.230 1.673 1.00 0.00 O ATOM 60 CB VAL A 7 10.232 8.285 4.041 1.00 0.00 C ATOM 61 CG1 VAL A 7 11.533 7.915 3.285 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.612 9.062 5.325 1.00 0.00 C ATOM 0 H VAL A 7 7.872 8.969 4.726 1.00 0.00 H new ATOM 0 HA VAL A 7 9.888 9.956 2.724 1.00 0.00 H new ATOM 0 HB VAL A 7 9.694 7.374 4.301 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.171 7.313 3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.284 7.346 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.061 8.826 3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.268 8.447 5.942 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.127 9.983 5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.709 9.303 5.885 1.00 0.00 H new ATOM 72 N CYS A 8 7.653 8.902 1.436 1.00 0.00 N ATOM 73 CA CYS A 8 6.908 8.268 0.307 1.00 0.00 C ATOM 74 C CYS A 8 7.315 8.893 -1.043 1.00 0.00 C ATOM 75 O CYS A 8 7.391 10.104 -1.138 1.00 0.00 O ATOM 76 CB CYS A 8 5.415 8.475 0.534 1.00 0.00 C ATOM 77 SG CYS A 8 4.297 7.714 -0.667 1.00 0.00 S ATOM 0 H CYS A 8 7.294 9.815 1.715 1.00 0.00 H new ATOM 0 HA CYS A 8 7.147 7.205 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.165 8.091 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.219 9.547 0.550 1.00 0.00 H new ATOM 82 N PRO A 9 7.566 8.081 -2.049 1.00 0.00 N ATOM 83 CA PRO A 9 7.670 8.562 -3.457 1.00 0.00 C ATOM 84 C PRO A 9 6.263 8.912 -3.968 1.00 0.00 C ATOM 85 O PRO A 9 5.395 8.059 -4.016 1.00 0.00 O ATOM 86 CB PRO A 9 8.312 7.420 -4.239 1.00 0.00 C ATOM 87 CG PRO A 9 8.212 6.164 -3.354 1.00 0.00 C ATOM 88 CD PRO A 9 7.788 6.607 -1.941 1.00 0.00 C ATOM 0 HA PRO A 9 8.273 9.464 -3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.800 7.266 -5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.352 7.647 -4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.486 5.464 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.170 5.646 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.881 6.093 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.560 6.377 -1.207 1.00 0.00 H new ATOM 96 N LYS A 10 6.084 10.158 -4.330 1.00 0.00 N ATOM 97 CA LYS A 10 4.759 10.623 -4.846 1.00 0.00 C ATOM 98 C LYS A 10 4.513 10.067 -6.257 1.00 0.00 C ATOM 99 O LYS A 10 4.946 10.632 -7.244 1.00 0.00 O ATOM 100 CB LYS A 10 4.747 12.168 -4.865 1.00 0.00 C ATOM 101 CG LYS A 10 4.862 12.705 -3.421 1.00 0.00 C ATOM 102 CD LYS A 10 4.805 14.246 -3.449 1.00 0.00 C ATOM 103 CE LYS A 10 4.869 14.787 -2.012 1.00 0.00 C ATOM 104 NZ LYS A 10 4.802 16.275 -2.033 1.00 0.00 N ATOM 0 H LYS A 10 6.805 10.879 -4.290 1.00 0.00 H new ATOM 0 HA LYS A 10 3.963 10.260 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.574 12.541 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.828 12.529 -5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.052 12.310 -2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.796 12.372 -2.969 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.635 14.641 -4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.887 14.578 -3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.044 14.384 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.791 14.461 -1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.846 16.638 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.603 16.651 -2.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.910 16.576 -2.475 1.00 0.00 H new ATOM 118 N ILE A 11 3.819 8.958 -6.286 1.00 0.00 N ATOM 119 CA ILE A 11 3.475 8.263 -7.565 1.00 0.00 C ATOM 120 C ILE A 11 1.944 8.162 -7.652 1.00 0.00 C ATOM 121 O ILE A 11 1.273 8.124 -6.639 1.00 0.00 O ATOM 122 CB ILE A 11 4.131 6.855 -7.545 1.00 0.00 C ATOM 123 CG1 ILE A 11 5.678 7.010 -7.405 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.795 6.120 -8.868 1.00 0.00 C ATOM 125 CD1 ILE A 11 6.353 5.640 -7.185 1.00 0.00 C ATOM 0 H ILE A 11 3.466 8.491 -5.451 1.00 0.00 H new ATOM 0 HA ILE A 11 3.844 8.807 -8.435 1.00 0.00 H new ATOM 0 HB ILE A 11 3.749 6.278 -6.703 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.083 7.479 -8.302 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.907 7.671 -6.569 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.252 5.131 -8.861 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.714 6.019 -8.964 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.182 6.693 -9.711 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.430 5.776 -7.091 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.964 5.185 -6.274 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.142 4.990 -8.034 1.00 0.00 H new ATOM 137 N LEU A 12 1.447 8.122 -8.864 1.00 0.00 N ATOM 138 CA LEU A 12 -0.023 8.023 -9.106 1.00 0.00 C ATOM 139 C LEU A 12 -0.536 6.648 -8.640 1.00 0.00 C ATOM 140 O LEU A 12 -0.626 5.708 -9.407 1.00 0.00 O ATOM 141 CB LEU A 12 -0.305 8.218 -10.621 1.00 0.00 C ATOM 142 CG LEU A 12 0.124 9.638 -11.108 1.00 0.00 C ATOM 143 CD1 LEU A 12 1.623 9.711 -11.492 1.00 0.00 C ATOM 144 CD2 LEU A 12 -0.739 10.055 -12.319 1.00 0.00 C ATOM 0 H LEU A 12 2.012 8.155 -9.712 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.542 8.798 -8.542 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.231 7.460 -11.192 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.367 8.072 -10.816 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.031 10.323 -10.275 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.865 10.721 -11.823 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.233 9.457 -10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.827 9.006 -12.298 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.437 11.046 -12.657 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.601 9.338 -13.128 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.789 10.075 -12.028 1.00 0.00 H new ATOM 156 N LYS A 13 -0.853 6.593 -7.372 1.00 0.00 N ATOM 157 CA LYS A 13 -1.367 5.355 -6.724 1.00 0.00 C ATOM 158 C LYS A 13 -2.591 5.702 -5.868 1.00 0.00 C ATOM 159 O LYS A 13 -2.698 6.804 -5.366 1.00 0.00 O ATOM 160 CB LYS A 13 -0.270 4.780 -5.843 1.00 0.00 C ATOM 161 CG LYS A 13 0.922 4.271 -6.675 1.00 0.00 C ATOM 162 CD LYS A 13 2.000 3.757 -5.696 1.00 0.00 C ATOM 163 CE LYS A 13 3.207 3.198 -6.467 1.00 0.00 C ATOM 164 NZ LYS A 13 2.797 2.019 -7.281 1.00 0.00 N ATOM 0 H LYS A 13 -0.772 7.388 -6.738 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.656 4.624 -7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.073 5.543 -5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.674 3.961 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.605 3.473 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.322 5.071 -7.297 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.322 4.568 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.579 2.981 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.623 3.970 -7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.993 2.911 -5.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.642 1.491 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.184 1.401 -6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.278 2.342 -8.123 1.00 0.00 H new ATOM 178 N LYS A 14 -3.476 4.747 -5.728 1.00 0.00 N ATOM 179 CA LYS A 14 -4.712 4.952 -4.920 1.00 0.00 C ATOM 180 C LYS A 14 -4.485 4.362 -3.519 1.00 0.00 C ATOM 181 O LYS A 14 -3.705 3.442 -3.355 1.00 0.00 O ATOM 182 CB LYS A 14 -5.897 4.222 -5.566 1.00 0.00 C ATOM 183 CG LYS A 14 -5.886 4.289 -7.115 1.00 0.00 C ATOM 184 CD LYS A 14 -5.928 5.738 -7.646 1.00 0.00 C ATOM 185 CE LYS A 14 -5.910 5.678 -9.186 1.00 0.00 C ATOM 186 NZ LYS A 14 -5.955 7.050 -9.760 1.00 0.00 N ATOM 0 H LYS A 14 -3.391 3.821 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.931 6.018 -4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.886 3.178 -5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.827 4.655 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.990 3.794 -7.490 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.742 3.738 -7.505 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.825 6.248 -7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.074 6.305 -7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.011 5.164 -9.526 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.762 5.099 -9.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.465 7.031 -10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.446 7.686 -9.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.986 7.393 -9.916 1.00 0.00 H new ATOM 200 N CYS A 15 -5.175 4.911 -2.553 1.00 0.00 N ATOM 201 CA CYS A 15 -5.048 4.421 -1.148 1.00 0.00 C ATOM 202 C CYS A 15 -6.395 4.492 -0.424 1.00 0.00 C ATOM 203 O CYS A 15 -7.021 5.534 -0.359 1.00 0.00 O ATOM 204 CB CYS A 15 -4.029 5.268 -0.389 1.00 0.00 C ATOM 205 SG CYS A 15 -4.409 6.995 -0.013 1.00 0.00 S ATOM 0 H CYS A 15 -5.827 5.685 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.716 3.383 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.826 4.765 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.102 5.255 -0.962 1.00 0.00 H new ATOM 210 N ARG A 16 -6.793 3.359 0.097 1.00 0.00 N ATOM 211 CA ARG A 16 -8.085 3.246 0.845 1.00 0.00 C ATOM 212 C ARG A 16 -7.797 3.683 2.286 1.00 0.00 C ATOM 213 O ARG A 16 -8.490 4.501 2.857 1.00 0.00 O ATOM 214 CB ARG A 16 -8.561 1.782 0.814 1.00 0.00 C ATOM 215 CG ARG A 16 -8.706 1.314 -0.649 1.00 0.00 C ATOM 216 CD ARG A 16 -9.128 -0.166 -0.671 1.00 0.00 C ATOM 217 NE ARG A 16 -9.259 -0.599 -2.097 1.00 0.00 N ATOM 218 CZ ARG A 16 -10.332 -0.340 -2.804 1.00 0.00 C ATOM 219 NH1 ARG A 16 -11.336 0.313 -2.279 1.00 0.00 N ATOM 220 NH2 ARG A 16 -10.366 -0.752 -4.041 1.00 0.00 N ATOM 0 H ARG A 16 -6.266 2.488 0.034 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.865 3.867 0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.849 1.147 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.515 1.689 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.448 1.923 -1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.762 1.443 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.389 -0.779 -0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.074 -0.298 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.491 -1.111 -2.532 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.289 0.627 -1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.166 0.509 -2.839 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.572 -1.260 -4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.186 -0.567 -4.618 1.00 0.00 H new ATOM 234 N ARG A 17 -6.751 3.090 2.803 1.00 0.00 N ATOM 235 CA ARG A 17 -6.261 3.349 4.189 1.00 0.00 C ATOM 236 C ARG A 17 -4.776 3.719 4.097 1.00 0.00 C ATOM 237 O ARG A 17 -4.166 3.578 3.054 1.00 0.00 O ATOM 238 CB ARG A 17 -6.425 2.074 5.052 1.00 0.00 C ATOM 239 CG ARG A 17 -5.635 0.897 4.425 1.00 0.00 C ATOM 240 CD ARG A 17 -5.657 -0.322 5.347 1.00 0.00 C ATOM 241 NE ARG A 17 -4.821 -1.381 4.699 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.556 -2.513 5.301 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.020 -2.753 6.500 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.821 -3.383 4.668 1.00 0.00 N ATOM 0 H ARG A 17 -6.192 2.405 2.294 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.832 4.156 4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.068 2.263 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.480 1.812 5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.067 0.636 3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.605 1.201 4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.262 -0.068 6.331 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.678 -0.674 5.495 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.448 -1.216 3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.594 -2.055 6.974 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.808 -3.638 6.961 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.472 -3.172 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.595 -4.275 5.107 1.00 0.00 H new ATOM 258 N ASP A 18 -4.242 4.179 5.196 1.00 0.00 N ATOM 259 CA ASP A 18 -2.815 4.577 5.266 1.00 0.00 C ATOM 260 C ASP A 18 -1.858 3.506 4.737 1.00 0.00 C ATOM 261 O ASP A 18 -0.977 3.793 3.950 1.00 0.00 O ATOM 262 CB ASP A 18 -2.536 4.903 6.723 1.00 0.00 C ATOM 263 CG ASP A 18 -3.179 6.264 7.052 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.526 7.256 6.766 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.285 6.233 7.566 1.00 0.00 O ATOM 0 H ASP A 18 -4.754 4.297 6.070 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.640 5.437 4.619 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.943 4.126 7.370 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.462 4.938 6.904 1.00 0.00 H new ATOM 270 N SER A 19 -2.073 2.299 5.184 1.00 0.00 N ATOM 271 CA SER A 19 -1.210 1.159 4.753 1.00 0.00 C ATOM 272 C SER A 19 -1.693 0.446 3.484 1.00 0.00 C ATOM 273 O SER A 19 -1.451 -0.727 3.274 1.00 0.00 O ATOM 274 CB SER A 19 -1.150 0.212 5.915 1.00 0.00 C ATOM 275 OG SER A 19 -2.475 -0.272 6.106 1.00 0.00 O ATOM 0 H SER A 19 -2.817 2.050 5.836 1.00 0.00 H new ATOM 0 HA SER A 19 -0.227 1.543 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.462 -0.609 5.712 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.788 0.718 6.810 1.00 0.00 H new ATOM 0 HG SER A 19 -2.489 -0.900 6.858 1.00 0.00 H new ATOM 281 N ASP A 20 -2.368 1.214 2.681 1.00 0.00 N ATOM 282 CA ASP A 20 -2.921 0.701 1.383 1.00 0.00 C ATOM 283 C ASP A 20 -1.899 1.034 0.288 1.00 0.00 C ATOM 284 O ASP A 20 -1.926 0.471 -0.789 1.00 0.00 O ATOM 285 CB ASP A 20 -4.245 1.395 1.080 1.00 0.00 C ATOM 286 CG ASP A 20 -4.998 0.670 -0.052 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.718 0.980 -1.198 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.817 -0.162 0.301 1.00 0.00 O ATOM 0 H ASP A 20 -2.568 2.197 2.866 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.097 -0.373 1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.863 1.417 1.978 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.061 2.431 0.795 1.00 0.00 H new ATOM 293 N CYS A 21 -1.025 1.951 0.622 1.00 0.00 N ATOM 294 CA CYS A 21 0.040 2.396 -0.318 1.00 0.00 C ATOM 295 C CYS A 21 1.288 1.500 -0.147 1.00 0.00 C ATOM 296 O CYS A 21 1.530 1.040 0.954 1.00 0.00 O ATOM 297 CB CYS A 21 0.417 3.827 -0.008 1.00 0.00 C ATOM 298 SG CYS A 21 1.600 4.450 -1.215 1.00 0.00 S ATOM 0 H CYS A 21 -1.008 2.418 1.529 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.329 2.323 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.476 4.452 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.845 3.887 0.993 1.00 0.00 H new ATOM 303 N PRO A 22 2.050 1.265 -1.196 1.00 0.00 N ATOM 304 CA PRO A 22 3.352 0.539 -1.089 1.00 0.00 C ATOM 305 C PRO A 22 4.415 1.445 -0.442 1.00 0.00 C ATOM 306 O PRO A 22 4.226 2.642 -0.338 1.00 0.00 O ATOM 307 CB PRO A 22 3.719 0.134 -2.519 1.00 0.00 C ATOM 308 CG PRO A 22 2.621 0.694 -3.446 1.00 0.00 C ATOM 309 CD PRO A 22 1.762 1.659 -2.612 1.00 0.00 C ATOM 0 HA PRO A 22 3.288 -0.343 -0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.695 0.533 -2.794 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.782 -0.951 -2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.064 1.212 -4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.010 -0.114 -3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.031 2.698 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.703 1.557 -2.848 1.00 0.00 H new ATOM 317 N GLY A 23 5.504 0.845 -0.027 1.00 0.00 N ATOM 318 CA GLY A 23 6.605 1.627 0.618 1.00 0.00 C ATOM 319 C GLY A 23 6.241 2.061 2.030 1.00 0.00 C ATOM 320 O GLY A 23 5.316 1.551 2.634 1.00 0.00 O ATOM 0 H GLY A 23 5.678 -0.157 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.511 1.022 0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.828 2.507 0.014 1.00 0.00 H new ATOM 324 N ALA A 24 7.004 3.011 2.505 1.00 0.00 N ATOM 325 CA ALA A 24 6.793 3.565 3.875 1.00 0.00 C ATOM 326 C ALA A 24 5.686 4.636 3.824 1.00 0.00 C ATOM 327 O ALA A 24 5.515 5.412 4.746 1.00 0.00 O ATOM 328 CB ALA A 24 8.125 4.159 4.337 1.00 0.00 C ATOM 0 H ALA A 24 7.778 3.433 1.992 1.00 0.00 H new ATOM 0 HA ALA A 24 6.475 2.794 4.577 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.010 4.575 5.338 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.885 3.378 4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.430 4.948 3.649 1.00 0.00 H new ATOM 334 N CYS A 25 4.970 4.625 2.727 1.00 0.00 N ATOM 335 CA CYS A 25 3.852 5.587 2.492 1.00 0.00 C ATOM 336 C CYS A 25 2.653 5.404 3.422 1.00 0.00 C ATOM 337 O CYS A 25 2.463 4.370 4.033 1.00 0.00 O ATOM 338 CB CYS A 25 3.359 5.434 1.059 1.00 0.00 C ATOM 339 SG CYS A 25 4.535 5.748 -0.279 1.00 0.00 S ATOM 0 H CYS A 25 5.121 3.968 1.962 1.00 0.00 H new ATOM 0 HA CYS A 25 4.264 6.576 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.983 4.418 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.511 6.106 0.924 1.00 0.00 H new ATOM 344 N ILE A 26 1.888 6.463 3.471 1.00 0.00 N ATOM 345 CA ILE A 26 0.651 6.521 4.299 1.00 0.00 C ATOM 346 C ILE A 26 -0.422 6.968 3.275 1.00 0.00 C ATOM 347 O ILE A 26 -0.136 7.018 2.090 1.00 0.00 O ATOM 348 CB ILE A 26 0.820 7.569 5.484 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.077 8.502 5.401 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.857 6.809 6.813 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.408 7.819 5.795 1.00 0.00 C ATOM 0 H ILE A 26 2.079 7.320 2.951 1.00 0.00 H new ATOM 0 HA ILE A 26 0.398 5.580 4.788 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.038 8.236 5.401 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.165 8.882 4.383 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.919 9.363 6.050 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.973 7.517 7.634 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.072 6.254 6.941 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.697 6.115 6.812 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.224 8.536 5.709 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.344 7.464 6.823 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.595 6.975 5.131 1.00 0.00 H new ATOM 363 N CYS A 27 -1.615 7.280 3.715 1.00 0.00 N ATOM 364 CA CYS A 27 -2.673 7.712 2.738 1.00 0.00 C ATOM 365 C CYS A 27 -3.111 9.169 2.865 1.00 0.00 C ATOM 366 O CYS A 27 -3.419 9.646 3.940 1.00 0.00 O ATOM 367 CB CYS A 27 -3.881 6.794 2.917 1.00 0.00 C ATOM 368 SG CYS A 27 -5.293 6.970 1.802 1.00 0.00 S ATOM 0 H CYS A 27 -1.904 7.257 4.693 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.235 7.635 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.527 5.766 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.247 6.928 3.935 1.00 0.00 H new ATOM 373 N ARG A 28 -3.114 9.819 1.728 1.00 0.00 N ATOM 374 CA ARG A 28 -3.522 11.260 1.650 1.00 0.00 C ATOM 375 C ARG A 28 -5.028 11.404 1.907 1.00 0.00 C ATOM 376 O ARG A 28 -5.751 10.431 2.001 1.00 0.00 O ATOM 377 CB ARG A 28 -3.208 11.819 0.254 1.00 0.00 C ATOM 378 CG ARG A 28 -1.694 11.861 -0.061 1.00 0.00 C ATOM 379 CD ARG A 28 -1.050 13.147 0.504 1.00 0.00 C ATOM 380 NE ARG A 28 -1.162 13.131 1.994 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.326 14.219 2.706 1.00 0.00 C ATOM 382 NH1 ARG A 28 -1.397 15.394 2.139 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.418 14.086 4.000 1.00 0.00 N ATOM 0 H ARG A 28 -2.847 9.407 0.834 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.967 11.813 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.711 11.209 -0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.617 12.826 0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.205 10.986 0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.541 11.816 -1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.003 13.207 0.205 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.548 14.028 0.098 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.109 12.235 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.325 15.476 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.525 16.229 2.710 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.362 13.159 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.546 14.909 4.589 1.00 0.00 H new ATOM 397 N GLY A 29 -5.440 12.641 2.007 1.00 0.00 N ATOM 398 CA GLY A 29 -6.877 12.963 2.258 1.00 0.00 C ATOM 399 C GLY A 29 -7.716 12.839 0.981 1.00 0.00 C ATOM 400 O GLY A 29 -8.930 12.820 1.050 1.00 0.00 O ATOM 0 H GLY A 29 -4.831 13.455 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.273 12.292 3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.960 13.976 2.651 1.00 0.00 H new ATOM 404 N ASN A 30 -7.047 12.758 -0.143 1.00 0.00 N ATOM 405 CA ASN A 30 -7.767 12.635 -1.454 1.00 0.00 C ATOM 406 C ASN A 30 -8.028 11.166 -1.832 1.00 0.00 C ATOM 407 O ASN A 30 -8.749 10.893 -2.772 1.00 0.00 O ATOM 408 CB ASN A 30 -6.919 13.326 -2.558 1.00 0.00 C ATOM 409 CG ASN A 30 -5.538 12.671 -2.729 1.00 0.00 C ATOM 410 OD1 ASN A 30 -5.191 11.707 -2.078 1.00 0.00 O ATOM 411 ND2 ASN A 30 -4.711 13.170 -3.606 1.00 0.00 N ATOM 0 H ASN A 30 -6.029 12.772 -0.212 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.738 13.121 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.457 13.286 -3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.791 14.379 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.790 12.750 -3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.985 13.980 -4.162 1.00 0.00 H new ATOM 418 N GLY A 31 -7.430 10.269 -1.086 1.00 0.00 N ATOM 419 CA GLY A 31 -7.599 8.806 -1.348 1.00 0.00 C ATOM 420 C GLY A 31 -6.497 8.286 -2.279 1.00 0.00 C ATOM 421 O GLY A 31 -6.729 7.398 -3.076 1.00 0.00 O ATOM 0 H GLY A 31 -6.824 10.492 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.573 8.258 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.576 8.623 -1.796 1.00 0.00 H new ATOM 425 N TYR A 32 -5.332 8.871 -2.144 1.00 0.00 N ATOM 426 CA TYR A 32 -4.147 8.483 -2.974 1.00 0.00 C ATOM 427 C TYR A 32 -2.913 8.432 -2.077 1.00 0.00 C ATOM 428 O TYR A 32 -2.856 9.075 -1.050 1.00 0.00 O ATOM 429 CB TYR A 32 -3.847 9.507 -4.079 1.00 0.00 C ATOM 430 CG TYR A 32 -4.962 9.606 -5.132 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.216 10.099 -4.826 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.710 9.198 -6.427 1.00 0.00 C ATOM 433 CE1 TYR A 32 -7.195 10.182 -5.792 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.687 9.281 -7.391 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.937 9.772 -7.083 1.00 0.00 C ATOM 436 OH TYR A 32 -7.914 9.853 -8.055 1.00 0.00 O ATOM 0 H TYR A 32 -5.148 9.620 -1.477 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.376 7.520 -3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.696 10.487 -3.626 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.913 9.237 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.431 10.423 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.736 8.810 -6.685 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.170 10.570 -5.537 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.473 8.958 -8.399 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.557 9.522 -8.906 1.00 0.00 H new ATOM 446 N CYS A 33 -1.957 7.662 -2.513 1.00 0.00 N ATOM 447 CA CYS A 33 -0.675 7.502 -1.749 1.00 0.00 C ATOM 448 C CYS A 33 -0.012 8.840 -1.378 1.00 0.00 C ATOM 449 O CYS A 33 -0.139 9.817 -2.092 1.00 0.00 O ATOM 450 CB CYS A 33 0.347 6.709 -2.581 1.00 0.00 C ATOM 451 SG CYS A 33 0.336 4.912 -2.713 1.00 0.00 S ATOM 0 H CYS A 33 -2.004 7.126 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.948 6.980 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.279 7.093 -3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.331 6.984 -2.202 1.00 0.00 H new ATOM 456 N GLY A 34 0.677 8.821 -0.263 1.00 0.00 N ATOM 457 CA GLY A 34 1.387 10.042 0.227 1.00 0.00 C ATOM 458 C GLY A 34 1.274 10.187 1.733 1.00 0.00 C ATOM 459 O GLY A 34 1.335 9.194 2.423 1.00 0.00 O ATOM 0 H GLY A 34 0.778 8.001 0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.438 9.991 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.969 10.925 -0.257 1.00 0.00 H new TER 463 GLY A 34