USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 307 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 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0629 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0312 (180deg=-0.235) USER MOD Single : A 27 ASN : amide:sc= -1.08 K(o=-1.1,f=-1.9) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 30 GLN : amide:sc= -0.71 K(o=-0.71,f=-0.072) USER MOD Single : A 32 GLN : amide:sc= -0.403 K(o=-0.4,f=-0.91) USER MOD Single : A 36 THR OG1 : rot 47:sc= -0.13 USER MOD Single : A 39 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.547) USER MOD Single : A 41 SER OG : rot 36:sc= 0.302 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0234 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.838 -5.566 15.366 1.00 0.00 N ATOM 2 CA GLY A 1 -20.473 -5.274 15.760 1.00 0.00 C ATOM 3 C GLY A 1 -19.524 -5.235 14.578 1.00 0.00 C ATOM 4 O GLY A 1 -19.114 -6.277 14.068 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.447 -5.581 16.209 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.174 -4.833 14.709 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.873 -6.493 14.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.445 -4.315 16.277 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.134 -6.028 16.470 1.00 0.00 H new ATOM 8 N SER A 2 -19.176 -4.029 14.140 1.00 0.00 N ATOM 9 CA SER A 2 -18.274 -3.859 13.006 1.00 0.00 C ATOM 10 C SER A 2 -16.921 -4.506 13.286 1.00 0.00 C ATOM 11 O SER A 2 -16.111 -3.973 14.045 1.00 0.00 O ATOM 12 CB SER A 2 -18.087 -2.372 12.696 1.00 0.00 C ATOM 13 OG SER A 2 -19.290 -1.796 12.218 1.00 0.00 O ATOM 0 H SER A 2 -19.504 -3.156 14.553 1.00 0.00 H new ATOM 0 HA SER A 2 -18.720 -4.351 12.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.761 -1.848 13.595 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.300 -2.248 11.952 1.00 0.00 H new ATOM 0 HG SER A 2 -19.145 -0.845 12.029 1.00 0.00 H new ATOM 19 N SER A 3 -16.685 -5.658 12.668 1.00 0.00 N ATOM 20 CA SER A 3 -15.432 -6.382 12.853 1.00 0.00 C ATOM 21 C SER A 3 -14.455 -6.075 11.722 1.00 0.00 C ATOM 22 O SER A 3 -14.850 -5.602 10.657 1.00 0.00 O ATOM 23 CB SER A 3 -15.693 -7.887 12.922 1.00 0.00 C ATOM 24 OG SER A 3 -16.163 -8.265 14.204 1.00 0.00 O ATOM 0 H SER A 3 -17.344 -6.111 12.035 1.00 0.00 H new ATOM 0 HA SER A 3 -14.988 -6.054 13.793 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.426 -8.167 12.165 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.776 -8.429 12.693 1.00 0.00 H new ATOM 0 HG SER A 3 -16.324 -9.232 14.222 1.00 0.00 H new ATOM 30 N GLY A 4 -13.177 -6.348 11.961 1.00 0.00 N ATOM 31 CA GLY A 4 -12.162 -6.095 10.955 1.00 0.00 C ATOM 32 C GLY A 4 -12.197 -7.110 9.829 1.00 0.00 C ATOM 33 O GLY A 4 -11.342 -7.992 9.754 1.00 0.00 O ATOM 0 H GLY A 4 -12.825 -6.740 12.834 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.303 -5.095 10.544 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.178 -6.111 11.424 1.00 0.00 H new ATOM 37 N SER A 5 -13.188 -6.985 8.952 1.00 0.00 N ATOM 38 CA SER A 5 -13.334 -7.902 7.828 1.00 0.00 C ATOM 39 C SER A 5 -12.070 -7.922 6.975 1.00 0.00 C ATOM 40 O SER A 5 -11.130 -7.165 7.221 1.00 0.00 O ATOM 41 CB SER A 5 -14.536 -7.504 6.970 1.00 0.00 C ATOM 42 OG SER A 5 -14.401 -6.178 6.487 1.00 0.00 O ATOM 0 H SER A 5 -13.902 -6.258 8.998 1.00 0.00 H new ATOM 0 HA SER A 5 -13.498 -8.903 8.227 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.631 -8.192 6.130 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.450 -7.589 7.557 1.00 0.00 H new ATOM 0 HG SER A 5 -15.181 -5.948 5.940 1.00 0.00 H new ATOM 48 N SER A 6 -12.054 -8.793 5.971 1.00 0.00 N ATOM 49 CA SER A 6 -10.904 -8.915 5.083 1.00 0.00 C ATOM 50 C SER A 6 -10.778 -7.687 4.185 1.00 0.00 C ATOM 51 O SER A 6 -9.710 -7.085 4.084 1.00 0.00 O ATOM 52 CB SER A 6 -11.025 -10.177 4.227 1.00 0.00 C ATOM 53 OG SER A 6 -10.486 -11.302 4.898 1.00 0.00 O ATOM 0 H SER A 6 -12.825 -9.425 5.752 1.00 0.00 H new ATOM 0 HA SER A 6 -10.007 -8.987 5.698 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.073 -10.359 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.504 -10.030 3.281 1.00 0.00 H new ATOM 0 HG SER A 6 -10.577 -12.096 4.331 1.00 0.00 H new ATOM 59 N GLY A 7 -11.879 -7.323 3.535 1.00 0.00 N ATOM 60 CA GLY A 7 -11.872 -6.170 2.654 1.00 0.00 C ATOM 61 C GLY A 7 -12.838 -6.320 1.495 1.00 0.00 C ATOM 62 O GLY A 7 -13.412 -7.390 1.289 1.00 0.00 O ATOM 0 H GLY A 7 -12.775 -7.806 3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.130 -5.278 3.225 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.865 -6.019 2.266 1.00 0.00 H new ATOM 66 N THR A 8 -13.020 -5.244 0.735 1.00 0.00 N ATOM 67 CA THR A 8 -13.925 -5.260 -0.407 1.00 0.00 C ATOM 68 C THR A 8 -13.848 -6.588 -1.152 1.00 0.00 C ATOM 69 O THR A 8 -14.871 -7.194 -1.468 1.00 0.00 O ATOM 70 CB THR A 8 -13.611 -4.115 -1.389 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.258 -4.220 -1.847 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.824 -2.762 -0.728 1.00 0.00 C ATOM 0 H THR A 8 -12.552 -4.351 0.890 1.00 0.00 H new ATOM 0 HA THR A 8 -14.932 -5.125 -0.013 1.00 0.00 H new ATOM 0 HB THR A 8 -14.289 -4.198 -2.238 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.067 -3.490 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.596 -1.969 -1.440 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.862 -2.674 -0.406 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.167 -2.672 0.137 1.00 0.00 H new ATOM 80 N GLY A 9 -12.627 -7.036 -1.428 1.00 0.00 N ATOM 81 CA GLY A 9 -12.440 -8.291 -2.133 1.00 0.00 C ATOM 82 C GLY A 9 -10.977 -8.663 -2.276 1.00 0.00 C ATOM 83 O GLY A 9 -10.256 -8.758 -1.283 1.00 0.00 O ATOM 0 H GLY A 9 -11.765 -6.553 -1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.963 -9.085 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.892 -8.219 -3.122 1.00 0.00 H new ATOM 87 N GLU A 10 -10.540 -8.875 -3.513 1.00 0.00 N ATOM 88 CA GLU A 10 -9.154 -9.242 -3.780 1.00 0.00 C ATOM 89 C GLU A 10 -8.404 -8.089 -4.440 1.00 0.00 C ATOM 90 O GLU A 10 -9.009 -7.116 -4.891 1.00 0.00 O ATOM 91 CB GLU A 10 -9.094 -10.482 -4.674 1.00 0.00 C ATOM 92 CG GLU A 10 -9.234 -11.789 -3.912 1.00 0.00 C ATOM 93 CD GLU A 10 -8.150 -11.974 -2.868 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.283 -11.397 -1.768 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.171 -12.695 -3.150 1.00 0.00 O ATOM 0 H GLU A 10 -11.125 -8.799 -4.345 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.675 -9.467 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.886 -10.420 -5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.147 -10.485 -5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.210 -11.820 -3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.201 -12.621 -4.616 1.00 0.00 H new ATOM 102 N LYS A 11 -7.081 -8.205 -4.493 1.00 0.00 N ATOM 103 CA LYS A 11 -6.246 -7.174 -5.098 1.00 0.00 C ATOM 104 C LYS A 11 -5.506 -7.719 -6.316 1.00 0.00 C ATOM 105 O LYS A 11 -4.606 -8.551 -6.205 1.00 0.00 O ATOM 106 CB LYS A 11 -5.241 -6.638 -4.076 1.00 0.00 C ATOM 107 CG LYS A 11 -5.873 -6.236 -2.755 1.00 0.00 C ATOM 108 CD LYS A 11 -4.889 -6.361 -1.605 1.00 0.00 C ATOM 109 CE LYS A 11 -5.539 -6.014 -0.274 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.527 -5.759 0.788 1.00 0.00 N ATOM 0 H LYS A 11 -6.564 -9.003 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.895 -6.360 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.484 -7.399 -3.890 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.728 -5.775 -4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.230 -5.208 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.743 -6.864 -2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.500 -7.379 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.039 -5.701 -1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.168 -5.132 -0.396 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.192 -6.830 0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.010 -5.526 1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.943 -6.609 0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.920 -4.963 0.505 1.00 0.00 H new ATOM 124 N PRO A 12 -5.892 -7.238 -7.508 1.00 0.00 N ATOM 125 CA PRO A 12 -5.277 -7.662 -8.769 1.00 0.00 C ATOM 126 C PRO A 12 -3.848 -7.152 -8.917 1.00 0.00 C ATOM 127 O PRO A 12 -2.989 -7.837 -9.473 1.00 0.00 O ATOM 128 CB PRO A 12 -6.181 -7.034 -9.833 1.00 0.00 C ATOM 129 CG PRO A 12 -6.798 -5.857 -9.159 1.00 0.00 C ATOM 130 CD PRO A 12 -6.959 -6.244 -7.715 1.00 0.00 C ATOM 0 HA PRO A 12 -5.201 -8.747 -8.841 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.609 -6.733 -10.711 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.940 -7.738 -10.173 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.166 -4.975 -9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.761 -5.611 -9.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.843 -5.386 -7.053 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.945 -6.666 -7.519 1.00 0.00 H new ATOM 138 N TYR A 13 -3.599 -5.947 -8.415 1.00 0.00 N ATOM 139 CA TYR A 13 -2.274 -5.346 -8.493 1.00 0.00 C ATOM 140 C TYR A 13 -1.356 -5.907 -7.411 1.00 0.00 C ATOM 141 O TYR A 13 -1.702 -5.912 -6.229 1.00 0.00 O ATOM 142 CB TYR A 13 -2.372 -3.825 -8.356 1.00 0.00 C ATOM 143 CG TYR A 13 -3.470 -3.211 -9.194 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.755 -3.057 -8.687 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.223 -2.784 -10.493 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.761 -2.498 -9.450 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.223 -2.222 -11.263 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.490 -2.081 -10.737 1.00 0.00 C ATOM 149 OH TYR A 13 -6.490 -1.522 -11.500 1.00 0.00 O ATOM 0 H TYR A 13 -4.298 -5.368 -7.950 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.849 -5.590 -9.467 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.542 -3.573 -7.309 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.418 -3.381 -8.640 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.970 -3.380 -7.679 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.232 -2.893 -10.908 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.755 -2.388 -9.042 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.014 -1.895 -12.271 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.134 -1.281 -12.381 1.00 0.00 H new ATOM 159 N ARG A 14 -0.184 -6.378 -7.824 1.00 0.00 N ATOM 160 CA ARG A 14 0.784 -6.942 -6.892 1.00 0.00 C ATOM 161 C ARG A 14 2.183 -6.394 -7.162 1.00 0.00 C ATOM 162 O ARG A 14 2.729 -6.567 -8.253 1.00 0.00 O ATOM 163 CB ARG A 14 0.794 -8.468 -6.995 1.00 0.00 C ATOM 164 CG ARG A 14 1.137 -9.165 -5.689 1.00 0.00 C ATOM 165 CD ARG A 14 0.988 -10.674 -5.806 1.00 0.00 C ATOM 166 NE ARG A 14 -0.382 -11.110 -5.551 1.00 0.00 N ATOM 167 CZ ARG A 14 -0.883 -11.285 -4.333 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.131 -11.063 -3.265 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.140 -11.684 -4.183 1.00 0.00 N ATOM 0 H ARG A 14 0.118 -6.380 -8.798 1.00 0.00 H new ATOM 0 HA ARG A 14 0.489 -6.655 -5.883 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.186 -8.807 -7.331 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.514 -8.767 -7.757 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.160 -8.921 -5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.487 -8.795 -4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.290 -10.992 -6.804 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.661 -11.161 -5.100 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.988 -11.290 -6.352 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.836 -10.757 -3.377 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.519 -11.198 -2.331 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.722 -11.856 -5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.524 -11.818 -3.248 1.00 0.00 H new ATOM 183 N CYS A 15 2.757 -5.732 -6.163 1.00 0.00 N ATOM 184 CA CYS A 15 4.090 -5.158 -6.293 1.00 0.00 C ATOM 185 C CYS A 15 5.066 -6.174 -6.880 1.00 0.00 C ATOM 186 O CYS A 15 4.871 -7.382 -6.755 1.00 0.00 O ATOM 187 CB CYS A 15 4.596 -4.678 -4.931 1.00 0.00 C ATOM 188 SG CYS A 15 6.384 -4.331 -4.881 1.00 0.00 S ATOM 0 H CYS A 15 2.319 -5.580 -5.254 1.00 0.00 H new ATOM 0 HA CYS A 15 4.027 -4.307 -6.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.054 -3.775 -4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.363 -5.434 -4.182 1.00 0.00 H new ATOM 193 N GLY A 16 6.118 -5.674 -7.522 1.00 0.00 N ATOM 194 CA GLY A 16 7.108 -6.551 -8.119 1.00 0.00 C ATOM 195 C GLY A 16 8.353 -6.685 -7.266 1.00 0.00 C ATOM 196 O GLY A 16 8.999 -7.732 -7.261 1.00 0.00 O ATOM 0 H GLY A 16 6.302 -4.678 -7.639 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.669 -7.537 -8.274 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.384 -6.167 -9.101 1.00 0.00 H new ATOM 200 N GLU A 17 8.692 -5.621 -6.544 1.00 0.00 N ATOM 201 CA GLU A 17 9.870 -5.625 -5.685 1.00 0.00 C ATOM 202 C GLU A 17 9.737 -6.672 -4.583 1.00 0.00 C ATOM 203 O GLU A 17 10.471 -7.661 -4.559 1.00 0.00 O ATOM 204 CB GLU A 17 10.082 -4.242 -5.066 1.00 0.00 C ATOM 205 CG GLU A 17 11.541 -3.912 -4.799 1.00 0.00 C ATOM 206 CD GLU A 17 12.272 -3.449 -6.044 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.693 -2.648 -6.808 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.421 -3.889 -6.256 1.00 0.00 O ATOM 0 H GLU A 17 8.168 -4.746 -6.537 1.00 0.00 H new ATOM 0 HA GLU A 17 10.734 -5.877 -6.299 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.663 -3.487 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.528 -4.184 -4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.600 -3.135 -4.037 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.041 -4.793 -4.395 1.00 0.00 H new ATOM 215 N CYS A 18 8.796 -6.448 -3.672 1.00 0.00 N ATOM 216 CA CYS A 18 8.565 -7.370 -2.567 1.00 0.00 C ATOM 217 C CYS A 18 7.490 -8.391 -2.926 1.00 0.00 C ATOM 218 O CYS A 18 7.622 -9.578 -2.630 1.00 0.00 O ATOM 219 CB CYS A 18 8.155 -6.600 -1.310 1.00 0.00 C ATOM 220 SG CYS A 18 6.605 -5.658 -1.489 1.00 0.00 S ATOM 0 H CYS A 18 8.180 -5.635 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 18 9.495 -7.903 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.047 -7.304 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.957 -5.913 -1.040 1.00 0.00 H new ATOM 225 N GLY A 19 6.424 -7.920 -3.566 1.00 0.00 N ATOM 226 CA GLY A 19 5.341 -8.805 -3.955 1.00 0.00 C ATOM 227 C GLY A 19 4.038 -8.467 -3.257 1.00 0.00 C ATOM 228 O GLY A 19 3.116 -9.283 -3.218 1.00 0.00 O ATOM 0 H GLY A 19 6.291 -6.942 -3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.198 -8.747 -5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.616 -9.834 -3.725 1.00 0.00 H new ATOM 232 N LYS A 20 3.960 -7.261 -2.704 1.00 0.00 N ATOM 233 CA LYS A 20 2.761 -6.816 -2.004 1.00 0.00 C ATOM 234 C LYS A 20 1.567 -6.758 -2.953 1.00 0.00 C ATOM 235 O LYS A 20 1.667 -7.149 -4.115 1.00 0.00 O ATOM 236 CB LYS A 20 2.993 -5.441 -1.375 1.00 0.00 C ATOM 237 CG LYS A 20 3.470 -5.505 0.066 1.00 0.00 C ATOM 238 CD LYS A 20 3.048 -4.272 0.848 1.00 0.00 C ATOM 239 CE LYS A 20 3.485 -4.358 2.302 1.00 0.00 C ATOM 240 NZ LYS A 20 3.138 -3.123 3.059 1.00 0.00 N ATOM 0 H LYS A 20 4.714 -6.574 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 20 2.542 -7.537 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.729 -4.898 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.065 -4.870 -1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.066 -6.397 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.556 -5.596 0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.480 -3.383 0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.965 -4.161 0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.010 -5.219 2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.562 -4.522 2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.452 -3.221 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.611 -2.305 2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.108 -2.980 3.036 1.00 0.00 H new ATOM 254 N ALA A 21 0.440 -6.265 -2.449 1.00 0.00 N ATOM 255 CA ALA A 21 -0.770 -6.152 -3.252 1.00 0.00 C ATOM 256 C ALA A 21 -1.627 -4.977 -2.792 1.00 0.00 C ATOM 257 O ALA A 21 -1.472 -4.484 -1.675 1.00 0.00 O ATOM 258 CB ALA A 21 -1.568 -7.446 -3.190 1.00 0.00 C ATOM 0 H ALA A 21 0.341 -5.938 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.474 -5.970 -4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.469 -7.347 -3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.962 -8.266 -3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.845 -7.653 -2.156 1.00 0.00 H new ATOM 264 N PHE A 22 -2.530 -4.534 -3.660 1.00 0.00 N ATOM 265 CA PHE A 22 -3.410 -3.415 -3.343 1.00 0.00 C ATOM 266 C PHE A 22 -4.642 -3.420 -4.244 1.00 0.00 C ATOM 267 O PHE A 22 -4.547 -3.689 -5.441 1.00 0.00 O ATOM 268 CB PHE A 22 -2.660 -2.090 -3.493 1.00 0.00 C ATOM 269 CG PHE A 22 -1.404 -2.016 -2.672 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.241 -2.632 -3.105 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.387 -1.330 -1.468 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.917 -2.566 -2.353 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.232 -1.260 -0.712 1.00 0.00 C ATOM 274 CZ PHE A 22 0.921 -1.880 -1.154 1.00 0.00 C ATOM 0 H PHE A 22 -2.672 -4.932 -4.588 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.737 -3.524 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.408 -1.941 -4.543 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.321 -1.273 -3.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.239 -3.170 -4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.286 -0.845 -1.117 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.817 -3.050 -2.702 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.231 -0.721 0.224 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.824 -1.828 -0.563 1.00 0.00 H new ATOM 284 N ALA A 23 -5.797 -3.121 -3.658 1.00 0.00 N ATOM 285 CA ALA A 23 -7.047 -3.089 -4.407 1.00 0.00 C ATOM 286 C ALA A 23 -7.035 -1.975 -5.448 1.00 0.00 C ATOM 287 O ALA A 23 -7.571 -2.134 -6.545 1.00 0.00 O ATOM 288 CB ALA A 23 -8.225 -2.916 -3.460 1.00 0.00 C ATOM 0 H ALA A 23 -5.893 -2.898 -2.667 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.152 -4.039 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.152 -2.894 -4.033 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.252 -3.749 -2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.116 -1.981 -2.910 1.00 0.00 H new ATOM 294 N GLN A 24 -6.421 -0.850 -5.097 1.00 0.00 N ATOM 295 CA GLN A 24 -6.342 0.291 -6.003 1.00 0.00 C ATOM 296 C GLN A 24 -4.890 0.667 -6.278 1.00 0.00 C ATOM 297 O GLN A 24 -4.029 0.542 -5.407 1.00 0.00 O ATOM 298 CB GLN A 24 -7.089 1.489 -5.414 1.00 0.00 C ATOM 299 CG GLN A 24 -8.581 1.479 -5.707 1.00 0.00 C ATOM 300 CD GLN A 24 -9.373 2.324 -4.728 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.468 3.542 -4.878 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.946 1.679 -3.719 1.00 0.00 N ATOM 0 H GLN A 24 -5.971 -0.704 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.810 0.008 -6.946 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.939 1.505 -4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.655 2.407 -5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.751 1.846 -6.719 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.947 0.453 -5.675 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.840 0.668 -3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.492 2.194 -3.028 1.00 0.00 H new ATOM 311 N LYS A 25 -4.624 1.128 -7.495 1.00 0.00 N ATOM 312 CA LYS A 25 -3.276 1.524 -7.887 1.00 0.00 C ATOM 313 C LYS A 25 -2.737 2.609 -6.960 1.00 0.00 C ATOM 314 O LYS A 25 -1.666 2.460 -6.372 1.00 0.00 O ATOM 315 CB LYS A 25 -3.269 2.024 -9.333 1.00 0.00 C ATOM 316 CG LYS A 25 -3.018 0.928 -10.354 1.00 0.00 C ATOM 317 CD LYS A 25 -1.611 0.365 -10.234 1.00 0.00 C ATOM 318 CE LYS A 25 -0.561 1.455 -10.381 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.776 2.272 -11.607 1.00 0.00 N ATOM 0 H LYS A 25 -5.325 1.237 -8.228 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.630 0.650 -7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.226 2.498 -9.549 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.502 2.791 -9.440 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.744 0.127 -10.215 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.168 1.324 -11.358 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.495 -0.125 -9.267 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.456 -0.397 -10.998 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.585 2.103 -9.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.430 1.002 -10.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.075 2.838 -11.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.964 1.644 -12.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.589 2.905 -11.464 1.00 0.00 H new ATOM 333 N ALA A 26 -3.487 3.699 -6.833 1.00 0.00 N ATOM 334 CA ALA A 26 -3.085 4.806 -5.975 1.00 0.00 C ATOM 335 C ALA A 26 -2.483 4.299 -4.669 1.00 0.00 C ATOM 336 O ALA A 26 -1.569 4.911 -4.117 1.00 0.00 O ATOM 337 CB ALA A 26 -4.274 5.713 -5.693 1.00 0.00 C ATOM 0 H ALA A 26 -4.376 3.839 -7.313 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.320 5.379 -6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.960 6.536 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.658 6.112 -6.632 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.057 5.142 -5.194 1.00 0.00 H new ATOM 343 N ASN A 27 -3.000 3.176 -4.181 1.00 0.00 N ATOM 344 CA ASN A 27 -2.514 2.587 -2.939 1.00 0.00 C ATOM 345 C ASN A 27 -1.186 1.870 -3.161 1.00 0.00 C ATOM 346 O ASN A 27 -0.315 1.869 -2.290 1.00 0.00 O ATOM 347 CB ASN A 27 -3.547 1.610 -2.374 1.00 0.00 C ATOM 348 CG ASN A 27 -3.296 1.282 -0.915 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.282 1.683 -0.343 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.221 0.550 -0.306 1.00 0.00 N ATOM 0 H ASN A 27 -3.756 2.656 -4.627 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.356 3.392 -2.221 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.544 2.038 -2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.530 0.690 -2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.107 0.298 0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.046 0.240 -0.820 1.00 0.00 H new ATOM 357 N LEU A 28 -1.038 1.260 -4.331 1.00 0.00 N ATOM 358 CA LEU A 28 0.184 0.539 -4.670 1.00 0.00 C ATOM 359 C LEU A 28 1.298 1.506 -5.059 1.00 0.00 C ATOM 360 O LEU A 28 2.392 1.470 -4.495 1.00 0.00 O ATOM 361 CB LEU A 28 -0.079 -0.442 -5.814 1.00 0.00 C ATOM 362 CG LEU A 28 1.144 -0.869 -6.626 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.058 -1.752 -5.791 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.716 -1.591 -7.895 1.00 0.00 C ATOM 0 H LEU A 28 -1.749 1.250 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 28 0.503 -0.018 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.545 -1.336 -5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.802 0.009 -6.494 1.00 0.00 H new ATOM 0 HG LEU A 28 1.698 0.026 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.923 -2.046 -6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.392 -1.201 -4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.515 -2.643 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.599 -1.888 -8.460 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.139 -2.478 -7.632 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.103 -0.926 -8.503 1.00 0.00 H new ATOM 376 N THR A 29 1.011 2.372 -6.026 1.00 0.00 N ATOM 377 CA THR A 29 1.987 3.350 -6.490 1.00 0.00 C ATOM 378 C THR A 29 2.680 4.034 -5.318 1.00 0.00 C ATOM 379 O THR A 29 3.890 4.257 -5.345 1.00 0.00 O ATOM 380 CB THR A 29 1.328 4.421 -7.380 1.00 0.00 C ATOM 381 OG1 THR A 29 0.867 3.830 -8.599 1.00 0.00 O ATOM 382 CG2 THR A 29 2.309 5.542 -7.693 1.00 0.00 C ATOM 0 H THR A 29 0.110 2.416 -6.503 1.00 0.00 H new ATOM 0 HA THR A 29 2.727 2.805 -7.077 1.00 0.00 H new ATOM 0 HB THR A 29 0.481 4.841 -6.838 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.448 4.517 -9.158 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.822 6.287 -8.323 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.635 6.010 -6.764 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.173 5.134 -8.217 1.00 0.00 H new ATOM 390 N GLN A 30 1.905 4.365 -4.290 1.00 0.00 N ATOM 391 CA GLN A 30 2.446 5.025 -3.107 1.00 0.00 C ATOM 392 C GLN A 30 3.341 4.077 -2.316 1.00 0.00 C ATOM 393 O GLN A 30 4.257 4.509 -1.617 1.00 0.00 O ATOM 394 CB GLN A 30 1.311 5.535 -2.218 1.00 0.00 C ATOM 395 CG GLN A 30 0.584 4.432 -1.466 1.00 0.00 C ATOM 396 CD GLN A 30 0.021 4.902 -0.139 1.00 0.00 C ATOM 397 OE1 GLN A 30 0.753 5.397 0.718 1.00 0.00 O ATOM 398 NE2 GLN A 30 -1.286 4.750 0.037 1.00 0.00 N ATOM 0 H GLN A 30 0.901 4.187 -4.252 1.00 0.00 H new ATOM 0 HA GLN A 30 3.048 5.872 -3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.716 6.247 -1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.594 6.077 -2.834 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.227 4.049 -2.085 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.270 3.603 -1.292 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.855 4.335 -0.701 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.721 5.049 0.910 1.00 0.00 H new ATOM 407 N HIS A 31 3.069 2.780 -2.432 1.00 0.00 N ATOM 408 CA HIS A 31 3.850 1.770 -1.727 1.00 0.00 C ATOM 409 C HIS A 31 5.222 1.598 -2.370 1.00 0.00 C ATOM 410 O HIS A 31 6.240 1.549 -1.680 1.00 0.00 O ATOM 411 CB HIS A 31 3.106 0.434 -1.719 1.00 0.00 C ATOM 412 CG HIS A 31 4.014 -0.757 -1.687 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.446 -1.343 -0.515 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.571 -1.473 -2.691 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.230 -2.366 -0.801 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.322 -2.467 -2.115 1.00 0.00 N ATOM 0 H HIS A 31 2.315 2.405 -3.007 1.00 0.00 H new ATOM 0 HA HIS A 31 3.990 2.106 -0.699 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.446 0.400 -0.853 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.473 0.375 -2.605 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.198 -1.034 0.425 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.448 -1.295 -3.749 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.714 -3.011 -0.083 1.00 0.00 H new ATOM 424 N GLN A 32 5.242 1.505 -3.696 1.00 0.00 N ATOM 425 CA GLN A 32 6.489 1.337 -4.432 1.00 0.00 C ATOM 426 C GLN A 32 7.528 2.361 -3.984 1.00 0.00 C ATOM 427 O GLN A 32 8.726 2.080 -3.974 1.00 0.00 O ATOM 428 CB GLN A 32 6.241 1.469 -5.935 1.00 0.00 C ATOM 429 CG GLN A 32 5.094 0.609 -6.440 1.00 0.00 C ATOM 430 CD GLN A 32 5.102 0.452 -7.948 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.843 1.139 -8.651 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.275 -0.456 -8.453 1.00 0.00 N ATOM 0 H GLN A 32 4.408 1.543 -4.282 1.00 0.00 H new ATOM 0 HA GLN A 32 6.874 0.339 -4.221 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.032 2.513 -6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.151 1.197 -6.470 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.151 -0.376 -5.976 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.148 1.053 -6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.678 -1.003 -7.833 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.237 -0.606 -9.461 1.00 0.00 H new ATOM 441 N ARG A 33 7.059 3.549 -3.615 1.00 0.00 N ATOM 442 CA ARG A 33 7.948 4.615 -3.168 1.00 0.00 C ATOM 443 C ARG A 33 8.933 4.099 -2.124 1.00 0.00 C ATOM 444 O ARG A 33 10.032 4.634 -1.976 1.00 0.00 O ATOM 445 CB ARG A 33 7.136 5.775 -2.590 1.00 0.00 C ATOM 446 CG ARG A 33 5.995 6.228 -3.488 1.00 0.00 C ATOM 447 CD ARG A 33 5.582 7.659 -3.184 1.00 0.00 C ATOM 448 NE ARG A 33 4.534 7.722 -2.168 1.00 0.00 N ATOM 449 CZ ARG A 33 4.775 7.709 -0.862 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.022 7.637 -0.415 1.00 0.00 N ATOM 451 NH2 ARG A 33 3.769 7.770 0.001 1.00 0.00 N ATOM 0 H ARG A 33 6.070 3.797 -3.617 1.00 0.00 H new ATOM 0 HA ARG A 33 8.512 4.970 -4.030 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.730 5.477 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.802 6.619 -2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.299 6.150 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.140 5.565 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.451 8.223 -2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.230 8.137 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 33 3.564 7.779 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.798 7.591 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.204 7.627 0.589 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.809 7.827 -0.338 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.956 7.760 1.004 1.00 0.00 H new ATOM 465 N ILE A 34 8.531 3.059 -1.402 1.00 0.00 N ATOM 466 CA ILE A 34 9.379 2.471 -0.372 1.00 0.00 C ATOM 467 C ILE A 34 10.627 1.841 -0.980 1.00 0.00 C ATOM 468 O ILE A 34 11.720 1.938 -0.421 1.00 0.00 O ATOM 469 CB ILE A 34 8.622 1.403 0.439 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.533 0.097 -0.354 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.232 1.902 0.805 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.844 -1.021 0.396 1.00 0.00 C ATOM 0 H ILE A 34 7.624 2.606 -1.511 1.00 0.00 H new ATOM 0 HA ILE A 34 9.672 3.282 0.295 1.00 0.00 H new ATOM 0 HB ILE A 34 9.172 1.210 1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.997 0.283 -1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.539 -0.224 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.710 1.136 1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.317 2.809 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.672 2.120 -0.105 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.818 -1.915 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.391 -1.235 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.826 -0.720 0.642 1.00 0.00 H new ATOM 484 N HIS A 35 10.458 1.197 -2.131 1.00 0.00 N ATOM 485 CA HIS A 35 11.571 0.553 -2.818 1.00 0.00 C ATOM 486 C HIS A 35 12.352 1.564 -3.653 1.00 0.00 C ATOM 487 O HIS A 35 13.584 1.574 -3.644 1.00 0.00 O ATOM 488 CB HIS A 35 11.062 -0.578 -3.711 1.00 0.00 C ATOM 489 CG HIS A 35 10.158 -1.540 -3.002 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.568 -2.310 -1.934 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.858 -1.853 -3.213 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.560 -3.056 -1.520 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.510 -2.797 -2.279 1.00 0.00 N ATOM 0 H HIS A 35 9.560 1.108 -2.607 1.00 0.00 H new ATOM 0 HA HIS A 35 12.239 0.137 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.529 -0.148 -4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.915 -1.124 -4.114 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.503 -2.304 -1.527 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.214 -1.437 -3.974 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.589 -3.759 -0.700 1.00 0.00 H new ATOM 501 N THR A 36 11.628 2.413 -4.375 1.00 0.00 N ATOM 502 CA THR A 36 12.252 3.426 -5.217 1.00 0.00 C ATOM 503 C THR A 36 12.823 4.563 -4.377 1.00 0.00 C ATOM 504 O THR A 36 12.107 5.491 -4.002 1.00 0.00 O ATOM 505 CB THR A 36 11.251 4.006 -6.233 1.00 0.00 C ATOM 506 OG1 THR A 36 10.119 4.554 -5.549 1.00 0.00 O ATOM 507 CG2 THR A 36 10.789 2.935 -7.210 1.00 0.00 C ATOM 0 H THR A 36 10.608 2.419 -4.394 1.00 0.00 H new ATOM 0 HA THR A 36 13.062 2.934 -5.756 1.00 0.00 H new ATOM 0 HB THR A 36 11.753 4.795 -6.793 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.425 5.108 -4.801 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.083 3.369 -7.918 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.649 2.541 -7.751 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.304 2.127 -6.662 1.00 0.00 H new ATOM 515 N GLY A 37 14.118 4.485 -4.086 1.00 0.00 N ATOM 516 CA GLY A 37 14.763 5.516 -3.293 1.00 0.00 C ATOM 517 C GLY A 37 16.274 5.475 -3.408 1.00 0.00 C ATOM 518 O GLY A 37 16.815 5.336 -4.505 1.00 0.00 O ATOM 0 H GLY A 37 14.732 3.727 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.404 6.494 -3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.478 5.398 -2.248 1.00 0.00 H new ATOM 522 N GLU A 38 16.956 5.598 -2.274 1.00 0.00 N ATOM 523 CA GLU A 38 18.414 5.577 -2.254 1.00 0.00 C ATOM 524 C GLU A 38 18.951 4.375 -3.026 1.00 0.00 C ATOM 525 O GLU A 38 18.368 3.292 -2.996 1.00 0.00 O ATOM 526 CB GLU A 38 18.926 5.541 -0.812 1.00 0.00 C ATOM 527 CG GLU A 38 20.283 6.199 -0.631 1.00 0.00 C ATOM 528 CD GLU A 38 21.402 5.423 -1.299 1.00 0.00 C ATOM 529 OE1 GLU A 38 21.438 4.184 -1.146 1.00 0.00 O ATOM 530 OE2 GLU A 38 22.240 6.055 -1.975 1.00 0.00 O ATOM 0 H GLU A 38 16.523 5.713 -1.358 1.00 0.00 H new ATOM 0 HA GLU A 38 18.772 6.487 -2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.202 6.037 -0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 38 18.988 4.504 -0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.251 7.208 -1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.497 6.294 0.433 1.00 0.00 H new ATOM 537 N LYS A 39 20.068 4.576 -3.718 1.00 0.00 N ATOM 538 CA LYS A 39 20.686 3.511 -4.498 1.00 0.00 C ATOM 539 C LYS A 39 22.174 3.397 -4.180 1.00 0.00 C ATOM 540 O LYS A 39 22.824 4.364 -3.784 1.00 0.00 O ATOM 541 CB LYS A 39 20.492 3.768 -5.994 1.00 0.00 C ATOM 542 CG LYS A 39 21.110 5.070 -6.473 1.00 0.00 C ATOM 543 CD LYS A 39 22.549 4.874 -6.919 1.00 0.00 C ATOM 544 CE LYS A 39 23.214 6.200 -7.255 1.00 0.00 C ATOM 545 NZ LYS A 39 24.469 6.010 -8.033 1.00 0.00 N ATOM 0 H LYS A 39 20.563 5.467 -3.754 1.00 0.00 H new ATOM 0 HA LYS A 39 20.202 2.572 -4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 39 20.927 2.941 -6.555 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.425 3.778 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.523 5.470 -7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.074 5.807 -5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.111 4.374 -6.130 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.575 4.221 -7.792 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.522 6.818 -7.827 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.436 6.739 -6.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 25.274 6.382 -7.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.614 4.997 -8.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.397 6.518 -8.937 1.00 0.00 H new ATOM 559 N PRO A 40 22.727 2.188 -4.359 1.00 0.00 N ATOM 560 CA PRO A 40 24.145 1.921 -4.099 1.00 0.00 C ATOM 561 C PRO A 40 25.059 2.598 -5.115 1.00 0.00 C ATOM 562 O PRO A 40 24.962 2.346 -6.316 1.00 0.00 O ATOM 563 CB PRO A 40 24.246 0.398 -4.220 1.00 0.00 C ATOM 564 CG PRO A 40 23.119 0.013 -5.115 1.00 0.00 C ATOM 565 CD PRO A 40 22.012 0.990 -4.830 1.00 0.00 C ATOM 0 HA PRO A 40 24.462 2.308 -3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 40 25.206 0.097 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 40 24.160 -0.083 -3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 40 23.419 0.058 -6.162 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.797 -1.010 -4.919 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.421 1.199 -5.722 1.00 0.00 H new ATOM 0 HD3 PRO A 40 21.325 0.609 -4.075 1.00 0.00 H new ATOM 573 N SER A 41 25.947 3.457 -4.625 1.00 0.00 N ATOM 574 CA SER A 41 26.876 4.173 -5.491 1.00 0.00 C ATOM 575 C SER A 41 27.340 3.285 -6.642 1.00 0.00 C ATOM 576 O SER A 41 27.940 2.233 -6.427 1.00 0.00 O ATOM 577 CB SER A 41 28.084 4.658 -4.688 1.00 0.00 C ATOM 578 OG SER A 41 28.716 3.582 -4.017 1.00 0.00 O ATOM 0 H SER A 41 26.043 3.674 -3.633 1.00 0.00 H new ATOM 0 HA SER A 41 26.355 5.035 -5.907 1.00 0.00 H new ATOM 0 HB2 SER A 41 28.797 5.144 -5.355 1.00 0.00 H new ATOM 0 HB3 SER A 41 27.765 5.406 -3.962 1.00 0.00 H new ATOM 0 HG SER A 41 28.675 2.778 -4.576 1.00 0.00 H new ATOM 584 N GLY A 42 27.056 3.719 -7.867 1.00 0.00 N ATOM 585 CA GLY A 42 27.450 2.952 -9.035 1.00 0.00 C ATOM 586 C GLY A 42 26.674 3.346 -10.276 1.00 0.00 C ATOM 587 O GLY A 42 25.506 3.729 -10.208 1.00 0.00 O ATOM 0 H GLY A 42 26.561 4.587 -8.071 1.00 0.00 H new ATOM 0 HA2 GLY A 42 28.515 3.094 -9.216 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.298 1.891 -8.837 1.00 0.00 H new ATOM 591 N PRO A 43 27.331 3.257 -11.442 1.00 0.00 N ATOM 592 CA PRO A 43 26.714 3.604 -12.726 1.00 0.00 C ATOM 593 C PRO A 43 25.639 2.605 -13.142 1.00 0.00 C ATOM 594 O PRO A 43 25.048 2.726 -14.214 1.00 0.00 O ATOM 595 CB PRO A 43 27.889 3.563 -13.706 1.00 0.00 C ATOM 596 CG PRO A 43 28.870 2.631 -13.083 1.00 0.00 C ATOM 597 CD PRO A 43 28.725 2.809 -11.597 1.00 0.00 C ATOM 0 HA PRO A 43 26.206 4.568 -12.687 1.00 0.00 H new ATOM 0 HB2 PRO A 43 27.574 3.208 -14.687 1.00 0.00 H new ATOM 0 HB3 PRO A 43 28.320 4.554 -13.849 1.00 0.00 H new ATOM 0 HG2 PRO A 43 28.668 1.600 -13.374 1.00 0.00 H new ATOM 0 HG3 PRO A 43 29.885 2.860 -13.406 1.00 0.00 H new ATOM 0 HD2 PRO A 43 28.910 1.878 -11.061 1.00 0.00 H new ATOM 0 HD3 PRO A 43 29.429 3.545 -11.210 1.00 0.00 H new ATOM 605 N SER A 44 25.391 1.619 -12.286 1.00 0.00 N ATOM 606 CA SER A 44 24.389 0.597 -12.566 1.00 0.00 C ATOM 607 C SER A 44 22.981 1.173 -12.457 1.00 0.00 C ATOM 608 O SER A 44 22.216 0.807 -11.564 1.00 0.00 O ATOM 609 CB SER A 44 24.547 -0.580 -11.602 1.00 0.00 C ATOM 610 OG SER A 44 24.052 -1.778 -12.175 1.00 0.00 O ATOM 0 H SER A 44 25.870 1.506 -11.393 1.00 0.00 H new ATOM 0 HA SER A 44 24.541 0.244 -13.586 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.599 -0.704 -11.344 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.014 -0.369 -10.675 1.00 0.00 H new ATOM 0 HG SER A 44 24.166 -2.516 -11.540 1.00 0.00 H new ATOM 616 N SER A 45 22.645 2.077 -13.372 1.00 0.00 N ATOM 617 CA SER A 45 21.331 2.708 -13.377 1.00 0.00 C ATOM 618 C SER A 45 20.297 1.803 -14.040 1.00 0.00 C ATOM 619 O SER A 45 20.593 0.665 -14.404 1.00 0.00 O ATOM 620 CB SER A 45 21.389 4.052 -14.105 1.00 0.00 C ATOM 621 OG SER A 45 22.091 3.938 -15.331 1.00 0.00 O ATOM 0 H SER A 45 23.265 2.389 -14.119 1.00 0.00 H new ATOM 0 HA SER A 45 21.033 2.876 -12.342 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.377 4.411 -14.294 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.877 4.792 -13.471 1.00 0.00 H new ATOM 0 HG SER A 45 22.113 4.810 -15.778 1.00 0.00 H new ATOM 627 N GLY A 46 19.080 2.317 -14.193 1.00 0.00 N ATOM 628 CA GLY A 46 18.020 1.543 -14.812 1.00 0.00 C ATOM 629 C GLY A 46 16.864 1.283 -13.866 1.00 0.00 C ATOM 630 O GLY A 46 17.077 1.256 -12.654 1.00 0.00 O ATOM 0 H GLY A 46 18.810 3.256 -13.899 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.654 2.072 -15.692 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.424 0.591 -15.158 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.839 -3.750 -2.646 1.00 0.00 ZN