USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 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= 0.00982 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 26 GLN : amide:sc= -0.0704 K(o=-0.07,f=-1) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -109:sc= 1.15 (180deg=-0.708) USER MOD Single : A 41 SER OG : rot 180:sc= -0.241 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.104 -21.846 0.580 1.00 0.00 N ATOM 2 CA GLY A 1 5.867 -21.457 1.958 1.00 0.00 C ATOM 3 C GLY A 1 4.410 -21.587 2.355 1.00 0.00 C ATOM 4 O GLY A 1 3.627 -20.653 2.181 1.00 0.00 O ATOM 0 H1 GLY A 1 7.114 -21.739 0.358 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.823 -22.838 0.446 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.545 -21.240 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.476 -22.076 2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.189 -20.426 2.102 1.00 0.00 H new ATOM 8 N SER A 2 4.045 -22.749 2.887 1.00 0.00 N ATOM 9 CA SER A 2 2.671 -23.000 3.305 1.00 0.00 C ATOM 10 C SER A 2 2.252 -22.031 4.407 1.00 0.00 C ATOM 11 O SER A 2 2.844 -22.008 5.486 1.00 0.00 O ATOM 12 CB SER A 2 2.519 -24.442 3.793 1.00 0.00 C ATOM 13 OG SER A 2 2.775 -25.364 2.747 1.00 0.00 O ATOM 0 H SER A 2 4.682 -23.531 3.039 1.00 0.00 H new ATOM 0 HA SER A 2 2.022 -22.845 2.443 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.207 -24.624 4.619 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.511 -24.595 4.178 1.00 0.00 H new ATOM 0 HG SER A 2 2.673 -26.278 3.085 1.00 0.00 H new ATOM 19 N SER A 3 1.227 -21.233 4.126 1.00 0.00 N ATOM 20 CA SER A 3 0.731 -20.259 5.091 1.00 0.00 C ATOM 21 C SER A 3 -0.793 -20.196 5.064 1.00 0.00 C ATOM 22 O SER A 3 -1.398 -19.951 4.021 1.00 0.00 O ATOM 23 CB SER A 3 1.315 -18.876 4.798 1.00 0.00 C ATOM 24 OG SER A 3 2.663 -18.790 5.226 1.00 0.00 O ATOM 0 H SER A 3 0.724 -21.242 3.239 1.00 0.00 H new ATOM 0 HA SER A 3 1.047 -20.576 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.256 -18.672 3.729 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.721 -18.113 5.301 1.00 0.00 H new ATOM 0 HG SER A 3 3.013 -17.897 5.026 1.00 0.00 H new ATOM 30 N GLY A 4 -1.409 -20.419 6.222 1.00 0.00 N ATOM 31 CA GLY A 4 -2.857 -20.384 6.310 1.00 0.00 C ATOM 32 C GLY A 4 -3.387 -18.991 6.588 1.00 0.00 C ATOM 33 O GLY A 4 -4.109 -18.778 7.562 1.00 0.00 O ATOM 0 H GLY A 4 -0.931 -20.623 7.100 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.284 -20.752 5.377 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.186 -21.059 7.100 1.00 0.00 H new ATOM 37 N SER A 5 -3.027 -18.040 5.732 1.00 0.00 N ATOM 38 CA SER A 5 -3.467 -16.659 5.894 1.00 0.00 C ATOM 39 C SER A 5 -4.724 -16.390 5.072 1.00 0.00 C ATOM 40 O SER A 5 -4.654 -15.842 3.972 1.00 0.00 O ATOM 41 CB SER A 5 -2.355 -15.695 5.477 1.00 0.00 C ATOM 42 OG SER A 5 -1.136 -16.011 6.127 1.00 0.00 O ATOM 0 H SER A 5 -2.432 -18.200 4.919 1.00 0.00 H new ATOM 0 HA SER A 5 -3.701 -16.499 6.947 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.217 -15.740 4.397 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.646 -14.673 5.719 1.00 0.00 H new ATOM 0 HG SER A 5 -0.441 -15.382 5.842 1.00 0.00 H new ATOM 48 N SER A 6 -5.873 -16.779 5.615 1.00 0.00 N ATOM 49 CA SER A 6 -7.146 -16.583 4.932 1.00 0.00 C ATOM 50 C SER A 6 -7.350 -15.114 4.572 1.00 0.00 C ATOM 51 O SER A 6 -7.578 -14.276 5.443 1.00 0.00 O ATOM 52 CB SER A 6 -8.301 -17.069 5.811 1.00 0.00 C ATOM 53 OG SER A 6 -8.429 -18.479 5.751 1.00 0.00 O ATOM 0 H SER A 6 -5.948 -17.232 6.526 1.00 0.00 H new ATOM 0 HA SER A 6 -7.129 -17.166 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.132 -16.760 6.842 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.231 -16.602 5.486 1.00 0.00 H new ATOM 0 HG SER A 6 -9.172 -18.765 6.322 1.00 0.00 H new ATOM 59 N GLY A 7 -7.265 -14.811 3.280 1.00 0.00 N ATOM 60 CA GLY A 7 -7.441 -13.444 2.826 1.00 0.00 C ATOM 61 C GLY A 7 -7.997 -13.368 1.418 1.00 0.00 C ATOM 62 O GLY A 7 -7.269 -13.072 0.470 1.00 0.00 O ATOM 0 H GLY A 7 -7.077 -15.488 2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.113 -12.922 3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.483 -12.926 2.863 1.00 0.00 H new ATOM 66 N THR A 8 -9.291 -13.637 1.279 1.00 0.00 N ATOM 67 CA THR A 8 -9.944 -13.601 -0.024 1.00 0.00 C ATOM 68 C THR A 8 -10.514 -12.217 -0.315 1.00 0.00 C ATOM 69 O THR A 8 -10.313 -11.667 -1.396 1.00 0.00 O ATOM 70 CB THR A 8 -11.077 -14.640 -0.114 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.914 -14.554 1.045 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.512 -16.048 -0.234 1.00 0.00 C ATOM 0 H THR A 8 -9.908 -13.882 2.053 1.00 0.00 H new ATOM 0 HA THR A 8 -9.182 -13.841 -0.766 1.00 0.00 H new ATOM 0 HB THR A 8 -11.667 -14.425 -1.005 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.633 -15.217 0.979 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.331 -16.765 -0.296 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.899 -16.119 -1.133 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.901 -16.271 0.641 1.00 0.00 H new ATOM 80 N GLY A 9 -11.227 -11.659 0.659 1.00 0.00 N ATOM 81 CA GLY A 9 -11.816 -10.344 0.488 1.00 0.00 C ATOM 82 C GLY A 9 -11.557 -9.434 1.672 1.00 0.00 C ATOM 83 O GLY A 9 -12.493 -8.961 2.315 1.00 0.00 O ATOM 0 H GLY A 9 -11.407 -12.095 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.414 -9.884 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.891 -10.447 0.341 1.00 0.00 H new ATOM 87 N GLU A 10 -10.282 -9.190 1.961 1.00 0.00 N ATOM 88 CA GLU A 10 -9.904 -8.333 3.079 1.00 0.00 C ATOM 89 C GLU A 10 -10.453 -6.921 2.892 1.00 0.00 C ATOM 90 O GLU A 10 -11.211 -6.422 3.724 1.00 0.00 O ATOM 91 CB GLU A 10 -8.381 -8.285 3.221 1.00 0.00 C ATOM 92 CG GLU A 10 -7.661 -7.930 1.931 1.00 0.00 C ATOM 93 CD GLU A 10 -6.277 -8.545 1.848 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.671 -8.788 2.913 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.800 -8.782 0.719 1.00 0.00 O ATOM 0 H GLU A 10 -9.495 -9.573 1.437 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.334 -8.754 3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.119 -7.555 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.026 -9.255 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.256 -8.267 1.082 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.578 -6.846 1.852 1.00 0.00 H new ATOM 102 N LYS A 11 -10.065 -6.283 1.793 1.00 0.00 N ATOM 103 CA LYS A 11 -10.518 -4.929 1.494 1.00 0.00 C ATOM 104 C LYS A 11 -10.409 -4.637 0.001 1.00 0.00 C ATOM 105 O LYS A 11 -9.496 -5.102 -0.682 1.00 0.00 O ATOM 106 CB LYS A 11 -9.697 -3.909 2.286 1.00 0.00 C ATOM 107 CG LYS A 11 -10.323 -3.526 3.616 1.00 0.00 C ATOM 108 CD LYS A 11 -9.439 -2.563 4.391 1.00 0.00 C ATOM 109 CE LYS A 11 -9.921 -2.395 5.824 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.300 -3.392 6.739 1.00 0.00 N ATOM 0 H LYS A 11 -9.438 -6.682 1.094 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.565 -4.849 1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.702 -4.317 2.466 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.569 -3.011 1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.297 -3.068 3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.494 -4.423 4.211 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.413 -2.930 4.392 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.431 -1.594 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.686 -1.389 6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.006 -2.498 5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.654 -3.244 7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.545 -4.352 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.266 -3.277 6.728 1.00 0.00 H new ATOM 124 N PRO A 12 -11.359 -3.846 -0.519 1.00 0.00 N ATOM 125 CA PRO A 12 -11.390 -3.472 -1.936 1.00 0.00 C ATOM 126 C PRO A 12 -10.257 -2.522 -2.309 1.00 0.00 C ATOM 127 O PRO A 12 -10.068 -2.196 -3.482 1.00 0.00 O ATOM 128 CB PRO A 12 -12.744 -2.775 -2.089 1.00 0.00 C ATOM 129 CG PRO A 12 -13.063 -2.262 -0.728 1.00 0.00 C ATOM 130 CD PRO A 12 -12.476 -3.255 0.237 1.00 0.00 C ATOM 0 HA PRO A 12 -11.264 -4.336 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.692 -1.964 -2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.508 -3.468 -2.440 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.637 -1.270 -0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.140 -2.171 -0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.131 -2.772 1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.206 -4.009 0.531 1.00 0.00 H new ATOM 138 N TYR A 13 -9.506 -2.081 -1.306 1.00 0.00 N ATOM 139 CA TYR A 13 -8.392 -1.167 -1.530 1.00 0.00 C ATOM 140 C TYR A 13 -7.226 -1.491 -0.601 1.00 0.00 C ATOM 141 O TYR A 13 -7.394 -1.578 0.615 1.00 0.00 O ATOM 142 CB TYR A 13 -8.842 0.280 -1.317 1.00 0.00 C ATOM 143 CG TYR A 13 -10.197 0.587 -1.914 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.335 0.855 -3.270 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.338 0.608 -1.122 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.571 1.137 -3.820 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.578 0.888 -1.664 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.689 1.152 -3.013 1.00 0.00 C ATOM 149 OH TYR A 13 -13.922 1.431 -3.557 1.00 0.00 O ATOM 0 H TYR A 13 -9.648 -2.342 -0.330 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.057 -1.289 -2.560 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.870 0.489 -0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.102 0.950 -1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.462 0.843 -3.905 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.255 0.402 -0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.661 1.344 -4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.455 0.900 -1.034 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.604 1.400 -2.854 1.00 0.00 H new ATOM 159 N GLU A 14 -6.045 -1.667 -1.184 1.00 0.00 N ATOM 160 CA GLU A 14 -4.850 -1.982 -0.409 1.00 0.00 C ATOM 161 C GLU A 14 -3.601 -1.425 -1.086 1.00 0.00 C ATOM 162 O GLU A 14 -3.223 -1.862 -2.173 1.00 0.00 O ATOM 163 CB GLU A 14 -4.716 -3.495 -0.230 1.00 0.00 C ATOM 164 CG GLU A 14 -3.372 -3.924 0.335 1.00 0.00 C ATOM 165 CD GLU A 14 -3.063 -5.383 0.061 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.513 -5.899 -0.984 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.372 -6.010 0.892 1.00 0.00 O ATOM 0 H GLU A 14 -5.890 -1.597 -2.190 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.949 -1.516 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.508 -3.846 0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.868 -3.981 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.586 -3.303 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.362 -3.750 1.411 1.00 0.00 H new ATOM 174 N CYS A 15 -2.963 -0.458 -0.434 1.00 0.00 N ATOM 175 CA CYS A 15 -1.757 0.160 -0.971 1.00 0.00 C ATOM 176 C CYS A 15 -0.709 -0.896 -1.309 1.00 0.00 C ATOM 177 O CYS A 15 -0.667 -1.963 -0.695 1.00 0.00 O ATOM 178 CB CYS A 15 -1.183 1.162 0.032 1.00 0.00 C ATOM 179 SG CYS A 15 -0.295 2.555 -0.735 1.00 0.00 S ATOM 0 H CYS A 15 -3.262 -0.086 0.467 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.025 0.686 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.996 1.555 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.504 0.638 0.705 1.00 0.00 H new ATOM 184 N SER A 16 0.137 -0.591 -2.288 1.00 0.00 N ATOM 185 CA SER A 16 1.184 -1.515 -2.709 1.00 0.00 C ATOM 186 C SER A 16 2.566 -0.931 -2.436 1.00 0.00 C ATOM 187 O SER A 16 3.441 -1.605 -1.891 1.00 0.00 O ATOM 188 CB SER A 16 1.039 -1.837 -4.198 1.00 0.00 C ATOM 189 OG SER A 16 1.960 -2.839 -4.595 1.00 0.00 O ATOM 0 H SER A 16 0.118 0.288 -2.804 1.00 0.00 H new ATOM 0 HA SER A 16 1.077 -2.434 -2.133 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.022 -2.171 -4.404 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.203 -0.934 -4.786 1.00 0.00 H new ATOM 0 HG SER A 16 1.846 -3.028 -5.550 1.00 0.00 H new ATOM 195 N VAL A 17 2.756 0.328 -2.818 1.00 0.00 N ATOM 196 CA VAL A 17 4.031 1.005 -2.613 1.00 0.00 C ATOM 197 C VAL A 17 4.571 0.749 -1.211 1.00 0.00 C ATOM 198 O VAL A 17 5.778 0.601 -1.015 1.00 0.00 O ATOM 199 CB VAL A 17 3.902 2.524 -2.832 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.886 2.850 -4.318 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.652 3.056 -2.148 1.00 0.00 C ATOM 0 H VAL A 17 2.043 0.900 -3.271 1.00 0.00 H new ATOM 0 HA VAL A 17 4.726 0.597 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 17 4.769 3.013 -2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.794 3.928 -4.453 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.813 2.504 -4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.040 2.352 -4.791 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.576 4.131 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.773 2.563 -2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.710 2.856 -1.078 1.00 0.00 H new ATOM 211 N CYS A 18 3.669 0.697 -0.236 1.00 0.00 N ATOM 212 CA CYS A 18 4.053 0.458 1.150 1.00 0.00 C ATOM 213 C CYS A 18 3.336 -0.767 1.710 1.00 0.00 C ATOM 214 O CYS A 18 3.893 -1.511 2.516 1.00 0.00 O ATOM 215 CB CYS A 18 3.735 1.685 2.007 1.00 0.00 C ATOM 216 SG CYS A 18 1.954 2.012 2.206 1.00 0.00 S ATOM 0 H CYS A 18 2.667 0.817 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 18 5.127 0.272 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.181 1.552 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.206 2.560 1.559 1.00 0.00 H new ATOM 221 N GLY A 19 2.096 -0.970 1.275 1.00 0.00 N ATOM 222 CA GLY A 19 1.323 -2.106 1.743 1.00 0.00 C ATOM 223 C GLY A 19 0.392 -1.744 2.883 1.00 0.00 C ATOM 224 O GLY A 19 0.692 -2.008 4.048 1.00 0.00 O ATOM 0 H GLY A 19 1.613 -0.369 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.739 -2.510 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.002 -2.894 2.069 1.00 0.00 H new ATOM 228 N LYS A 20 -0.741 -1.135 2.549 1.00 0.00 N ATOM 229 CA LYS A 20 -1.720 -0.735 3.553 1.00 0.00 C ATOM 230 C LYS A 20 -3.134 -1.097 3.110 1.00 0.00 C ATOM 231 O LYS A 20 -3.331 -1.661 2.034 1.00 0.00 O ATOM 232 CB LYS A 20 -1.626 0.770 3.816 1.00 0.00 C ATOM 233 CG LYS A 20 -2.132 1.181 5.187 1.00 0.00 C ATOM 234 CD LYS A 20 -1.397 2.404 5.710 1.00 0.00 C ATOM 235 CE LYS A 20 -2.000 2.902 7.014 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.825 4.371 7.181 1.00 0.00 N ATOM 0 H LYS A 20 -1.004 -0.908 1.590 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.498 -1.273 4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.587 1.084 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.197 1.300 3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.200 1.393 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.006 0.354 5.885 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.346 2.160 5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.434 3.198 4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.062 2.658 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.533 2.383 7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.249 4.671 8.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.811 4.602 7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.292 4.868 6.396 1.00 0.00 H new ATOM 250 N ALA A 21 -4.114 -0.767 3.945 1.00 0.00 N ATOM 251 CA ALA A 21 -5.509 -1.054 3.636 1.00 0.00 C ATOM 252 C ALA A 21 -6.415 0.092 4.074 1.00 0.00 C ATOM 253 O ALA A 21 -6.137 0.775 5.060 1.00 0.00 O ATOM 254 CB ALA A 21 -5.939 -2.353 4.301 1.00 0.00 C ATOM 0 H ALA A 21 -3.967 -0.301 4.840 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.602 -1.163 2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.983 -2.556 4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.318 -3.171 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.825 -2.264 5.381 1.00 0.00 H new ATOM 260 N PHE A 22 -7.500 0.298 3.335 1.00 0.00 N ATOM 261 CA PHE A 22 -8.446 1.362 3.646 1.00 0.00 C ATOM 262 C PHE A 22 -9.858 0.980 3.211 1.00 0.00 C ATOM 263 O PHE A 22 -10.054 0.395 2.145 1.00 0.00 O ATOM 264 CB PHE A 22 -8.025 2.664 2.962 1.00 0.00 C ATOM 265 CG PHE A 22 -6.595 3.043 3.223 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.578 2.564 2.414 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.268 3.879 4.279 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.262 2.911 2.651 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.953 4.230 4.522 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.949 3.744 3.707 1.00 0.00 C ATOM 0 H PHE A 22 -7.746 -0.258 2.516 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.445 1.510 4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.176 2.566 1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.674 3.471 3.303 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.817 1.911 1.588 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.049 4.261 4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.479 2.531 2.011 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.711 4.883 5.348 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.921 4.015 3.895 1.00 0.00 H new ATOM 280 N SER A 23 -10.838 1.313 4.044 1.00 0.00 N ATOM 281 CA SER A 23 -12.232 1.001 3.749 1.00 0.00 C ATOM 282 C SER A 23 -12.900 2.152 3.003 1.00 0.00 C ATOM 283 O SER A 23 -14.093 2.409 3.174 1.00 0.00 O ATOM 284 CB SER A 23 -12.995 0.704 5.041 1.00 0.00 C ATOM 285 OG SER A 23 -12.949 -0.677 5.354 1.00 0.00 O ATOM 0 H SER A 23 -10.693 1.799 4.929 1.00 0.00 H new ATOM 0 HA SER A 23 -12.254 0.117 3.112 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.566 1.280 5.861 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.032 1.022 4.936 1.00 0.00 H new ATOM 0 HG SER A 23 -13.442 -0.841 6.185 1.00 0.00 H new ATOM 291 N HIS A 24 -12.123 2.844 2.176 1.00 0.00 N ATOM 292 CA HIS A 24 -12.638 3.968 1.403 1.00 0.00 C ATOM 293 C HIS A 24 -11.592 4.473 0.414 1.00 0.00 C ATOM 294 O HIS A 24 -10.556 5.007 0.811 1.00 0.00 O ATOM 295 CB HIS A 24 -13.065 5.103 2.336 1.00 0.00 C ATOM 296 CG HIS A 24 -14.278 5.842 1.863 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.215 6.936 1.026 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.593 5.638 2.114 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.437 7.374 0.784 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.292 6.603 1.432 1.00 0.00 N ATOM 0 H HIS A 24 -11.134 2.646 2.024 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.506 3.623 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.263 4.693 3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.239 5.806 2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.014 4.861 2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.694 8.219 0.162 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.307 6.708 1.427 1.00 0.00 H new ATOM 308 N ARG A 25 -11.870 4.300 -0.874 1.00 0.00 N ATOM 309 CA ARG A 25 -10.951 4.736 -1.919 1.00 0.00 C ATOM 310 C ARG A 25 -10.320 6.078 -1.562 1.00 0.00 C ATOM 311 O ARG A 25 -9.098 6.220 -1.566 1.00 0.00 O ATOM 312 CB ARG A 25 -11.683 4.844 -3.258 1.00 0.00 C ATOM 313 CG ARG A 25 -10.789 4.599 -4.462 1.00 0.00 C ATOM 314 CD ARG A 25 -11.423 5.120 -5.742 1.00 0.00 C ATOM 315 NE ARG A 25 -10.459 5.204 -6.836 1.00 0.00 N ATOM 316 CZ ARG A 25 -10.740 5.724 -8.026 1.00 0.00 C ATOM 317 NH1 ARG A 25 -11.951 6.204 -8.273 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.809 5.765 -8.970 1.00 0.00 N ATOM 0 H ARG A 25 -12.724 3.861 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.158 3.993 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.503 4.126 -3.273 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.126 5.836 -3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.826 5.086 -4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.593 3.531 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.244 4.465 -6.032 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.851 6.106 -5.559 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.518 4.844 -6.678 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.669 6.174 -7.549 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.165 6.603 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.876 5.397 -8.783 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.026 6.164 -9.883 1.00 0.00 H new ATOM 332 N GLN A 26 -11.163 7.060 -1.256 1.00 0.00 N ATOM 333 CA GLN A 26 -10.687 8.391 -0.899 1.00 0.00 C ATOM 334 C GLN A 26 -9.534 8.308 0.097 1.00 0.00 C ATOM 335 O GLN A 26 -8.467 8.879 -0.125 1.00 0.00 O ATOM 336 CB GLN A 26 -11.827 9.222 -0.309 1.00 0.00 C ATOM 337 CG GLN A 26 -11.462 10.680 -0.079 1.00 0.00 C ATOM 338 CD GLN A 26 -12.679 11.576 0.035 1.00 0.00 C ATOM 339 OE1 GLN A 26 -13.678 11.376 -0.656 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.602 12.571 0.911 1.00 0.00 N ATOM 0 H GLN A 26 -12.178 6.959 -1.248 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.325 8.875 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.686 9.172 -0.979 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.135 8.780 0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.868 10.763 0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.836 11.028 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.754 12.700 1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.391 13.206 1.032 1.00 0.00 H new ATOM 349 N SER A 27 -9.758 7.594 1.195 1.00 0.00 N ATOM 350 CA SER A 27 -8.740 7.440 2.228 1.00 0.00 C ATOM 351 C SER A 27 -7.402 7.039 1.615 1.00 0.00 C ATOM 352 O SER A 27 -6.380 7.685 1.849 1.00 0.00 O ATOM 353 CB SER A 27 -9.178 6.392 3.254 1.00 0.00 C ATOM 354 OG SER A 27 -8.657 6.687 4.538 1.00 0.00 O ATOM 0 H SER A 27 -10.635 7.113 1.393 1.00 0.00 H new ATOM 0 HA SER A 27 -8.618 8.400 2.730 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.266 6.356 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.839 5.405 2.938 1.00 0.00 H new ATOM 0 HG SER A 27 -8.952 6.004 5.176 1.00 0.00 H new ATOM 360 N LEU A 28 -7.415 5.968 0.829 1.00 0.00 N ATOM 361 CA LEU A 28 -6.203 5.479 0.181 1.00 0.00 C ATOM 362 C LEU A 28 -5.471 6.613 -0.531 1.00 0.00 C ATOM 363 O LEU A 28 -4.246 6.716 -0.459 1.00 0.00 O ATOM 364 CB LEU A 28 -6.545 4.372 -0.817 1.00 0.00 C ATOM 365 CG LEU A 28 -5.419 3.946 -1.760 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.185 3.543 -0.969 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.877 2.805 -2.656 1.00 0.00 C ATOM 0 H LEU A 28 -8.252 5.421 0.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.547 5.074 0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.875 3.496 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.391 4.703 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.159 4.795 -2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.394 3.243 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.844 4.388 -0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.430 2.709 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.063 2.515 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.165 1.952 -2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.732 3.129 -3.250 1.00 0.00 H new ATOM 379 N SER A 29 -6.230 7.462 -1.216 1.00 0.00 N ATOM 380 CA SER A 29 -5.653 8.587 -1.942 1.00 0.00 C ATOM 381 C SER A 29 -4.895 9.513 -0.996 1.00 0.00 C ATOM 382 O SER A 29 -3.694 9.732 -1.154 1.00 0.00 O ATOM 383 CB SER A 29 -6.750 9.369 -2.668 1.00 0.00 C ATOM 384 OG SER A 29 -7.315 8.600 -3.717 1.00 0.00 O ATOM 0 H SER A 29 -7.245 7.392 -1.283 1.00 0.00 H new ATOM 0 HA SER A 29 -4.951 8.192 -2.676 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.529 9.652 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.336 10.293 -3.072 1.00 0.00 H new ATOM 0 HG SER A 29 -8.014 9.121 -4.164 1.00 0.00 H new ATOM 390 N VAL A 30 -5.606 10.055 -0.012 1.00 0.00 N ATOM 391 CA VAL A 30 -5.001 10.956 0.961 1.00 0.00 C ATOM 392 C VAL A 30 -3.817 10.297 1.660 1.00 0.00 C ATOM 393 O VAL A 30 -3.014 10.967 2.310 1.00 0.00 O ATOM 394 CB VAL A 30 -6.024 11.405 2.022 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.378 12.354 3.019 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.229 12.055 1.358 1.00 0.00 C ATOM 0 H VAL A 30 -6.601 9.886 0.132 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.653 11.829 0.409 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.368 10.525 2.566 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.116 12.660 3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.550 11.850 3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.004 13.233 2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.942 12.366 2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.905 12.926 0.788 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.705 11.339 0.688 1.00 0.00 H new ATOM 406 N HIS A 31 -3.714 8.979 1.521 1.00 0.00 N ATOM 407 CA HIS A 31 -2.627 8.228 2.139 1.00 0.00 C ATOM 408 C HIS A 31 -1.430 8.133 1.197 1.00 0.00 C ATOM 409 O HIS A 31 -0.339 8.603 1.518 1.00 0.00 O ATOM 410 CB HIS A 31 -3.101 6.826 2.523 1.00 0.00 C ATOM 411 CG HIS A 31 -1.992 5.824 2.620 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.119 5.768 3.686 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.617 4.834 1.776 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.254 4.788 3.493 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.535 4.206 2.341 1.00 0.00 N ATOM 0 H HIS A 31 -4.370 8.409 0.986 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.318 8.758 3.040 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.619 6.876 3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.827 6.482 1.786 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.138 6.387 4.497 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.082 4.585 0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.546 4.510 4.163 1.00 0.00 H new ATOM 423 N GLN A 32 -1.643 7.521 0.037 1.00 0.00 N ATOM 424 CA GLN A 32 -0.580 7.363 -0.949 1.00 0.00 C ATOM 425 C GLN A 32 0.167 8.676 -1.160 1.00 0.00 C ATOM 426 O GLN A 32 1.379 8.684 -1.371 1.00 0.00 O ATOM 427 CB GLN A 32 -1.158 6.872 -2.278 1.00 0.00 C ATOM 428 CG GLN A 32 -1.405 5.373 -2.318 1.00 0.00 C ATOM 429 CD GLN A 32 -1.609 4.852 -3.727 1.00 0.00 C ATOM 430 OE1 GLN A 32 -0.909 3.943 -4.172 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.573 5.427 -4.437 1.00 0.00 N ATOM 0 H GLN A 32 -2.541 7.127 -0.243 1.00 0.00 H new ATOM 0 HA GLN A 32 0.125 6.622 -0.571 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.097 7.392 -2.470 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.474 7.141 -3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.559 4.857 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.283 5.137 -1.717 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.129 6.178 -4.028 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.757 5.118 -5.391 1.00 0.00 H new ATOM 440 N ARG A 33 -0.566 9.783 -1.100 1.00 0.00 N ATOM 441 CA ARG A 33 0.028 11.102 -1.286 1.00 0.00 C ATOM 442 C ARG A 33 1.303 11.245 -0.461 1.00 0.00 C ATOM 443 O ARG A 33 2.239 11.938 -0.862 1.00 0.00 O ATOM 444 CB ARG A 33 -0.971 12.193 -0.896 1.00 0.00 C ATOM 445 CG ARG A 33 -1.101 12.390 0.606 1.00 0.00 C ATOM 446 CD ARG A 33 -2.267 13.304 0.949 1.00 0.00 C ATOM 447 NE ARG A 33 -1.903 14.715 0.854 1.00 0.00 N ATOM 448 CZ ARG A 33 -1.932 15.407 -0.280 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.308 14.822 -1.408 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.586 16.688 -0.286 1.00 0.00 N ATOM 0 H ARG A 33 -1.571 9.793 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 33 0.284 11.213 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.665 13.134 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.949 11.943 -1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.240 11.423 1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.177 12.814 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.099 13.098 0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.613 13.086 1.959 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.610 15.196 1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.576 13.838 -1.407 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.329 15.356 -2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.297 17.142 0.580 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.609 17.218 -1.157 1.00 0.00 H new ATOM 464 N ILE A 34 1.332 10.587 0.693 1.00 0.00 N ATOM 465 CA ILE A 34 2.493 10.641 1.573 1.00 0.00 C ATOM 466 C ILE A 34 3.759 10.212 0.841 1.00 0.00 C ATOM 467 O ILE A 34 4.840 10.753 1.077 1.00 0.00 O ATOM 468 CB ILE A 34 2.301 9.746 2.812 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.501 8.275 2.441 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.921 9.963 3.414 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.385 7.334 3.620 1.00 0.00 C ATOM 0 H ILE A 34 0.565 10.011 1.040 1.00 0.00 H new ATOM 0 HA ILE A 34 2.597 11.677 1.895 1.00 0.00 H new ATOM 0 HB ILE A 34 3.048 10.018 3.558 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.764 7.995 1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.484 8.154 1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.801 9.323 4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.813 11.006 3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.159 9.715 2.675 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.538 6.309 3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.140 7.588 4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.393 7.426 4.063 1.00 0.00 H new ATOM 483 N HIS A 35 3.619 9.236 -0.051 1.00 0.00 N ATOM 484 CA HIS A 35 4.752 8.736 -0.822 1.00 0.00 C ATOM 485 C HIS A 35 5.175 9.745 -1.884 1.00 0.00 C ATOM 486 O HIS A 35 6.347 9.816 -2.255 1.00 0.00 O ATOM 487 CB HIS A 35 4.398 7.402 -1.481 1.00 0.00 C ATOM 488 CG HIS A 35 3.577 6.502 -0.609 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.998 6.064 0.629 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.352 5.959 -0.802 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.069 5.289 1.159 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.059 5.210 0.311 1.00 0.00 N ATOM 0 H HIS A 35 2.732 8.776 -0.258 1.00 0.00 H new ATOM 0 HA HIS A 35 5.587 8.585 -0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.852 7.596 -2.405 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.318 6.887 -1.756 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.888 6.301 1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.722 6.090 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.125 4.803 2.122 1.00 0.00 H new ATOM 500 N SER A 36 4.214 10.524 -2.370 1.00 0.00 N ATOM 501 CA SER A 36 4.487 11.527 -3.393 1.00 0.00 C ATOM 502 C SER A 36 5.555 12.509 -2.921 1.00 0.00 C ATOM 503 O SER A 36 5.319 13.315 -2.022 1.00 0.00 O ATOM 504 CB SER A 36 3.205 12.283 -3.751 1.00 0.00 C ATOM 505 OG SER A 36 2.232 11.408 -4.294 1.00 0.00 O ATOM 0 H SER A 36 3.240 10.480 -2.072 1.00 0.00 H new ATOM 0 HA SER A 36 4.858 11.013 -4.280 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.805 12.769 -2.861 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.432 13.070 -4.470 1.00 0.00 H new ATOM 0 HG SER A 36 1.422 11.915 -4.513 1.00 0.00 H new ATOM 511 N GLY A 37 6.732 12.433 -3.534 1.00 0.00 N ATOM 512 CA GLY A 37 7.820 13.320 -3.164 1.00 0.00 C ATOM 513 C GLY A 37 8.558 13.866 -4.369 1.00 0.00 C ATOM 514 O GLY A 37 8.132 14.850 -4.974 1.00 0.00 O ATOM 0 H GLY A 37 6.952 11.773 -4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.425 14.149 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.521 12.783 -2.525 1.00 0.00 H new ATOM 518 N LYS A 38 9.670 13.229 -4.719 1.00 0.00 N ATOM 519 CA LYS A 38 10.471 13.656 -5.860 1.00 0.00 C ATOM 520 C LYS A 38 9.865 13.157 -7.168 1.00 0.00 C ATOM 521 O LYS A 38 9.742 11.952 -7.387 1.00 0.00 O ATOM 522 CB LYS A 38 11.906 13.144 -5.722 1.00 0.00 C ATOM 523 CG LYS A 38 11.995 11.679 -5.332 1.00 0.00 C ATOM 524 CD LYS A 38 13.413 11.150 -5.468 1.00 0.00 C ATOM 525 CE LYS A 38 13.778 10.900 -6.923 1.00 0.00 C ATOM 526 NZ LYS A 38 15.224 10.585 -7.086 1.00 0.00 N ATOM 0 H LYS A 38 10.037 12.414 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 38 10.481 14.746 -5.878 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.428 13.292 -6.667 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.426 13.743 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.656 11.554 -4.303 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.325 11.093 -5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.112 11.865 -5.034 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.513 10.223 -4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.181 10.075 -7.311 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.529 11.780 -7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.432 10.421 -8.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.794 11.383 -6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.457 9.731 -6.541 1.00 0.00 H new ATOM 540 N LYS A 39 9.490 14.091 -8.036 1.00 0.00 N ATOM 541 CA LYS A 39 8.900 13.746 -9.324 1.00 0.00 C ATOM 542 C LYS A 39 9.479 12.439 -9.855 1.00 0.00 C ATOM 543 O LYS A 39 10.541 12.410 -10.477 1.00 0.00 O ATOM 544 CB LYS A 39 9.139 14.870 -10.334 1.00 0.00 C ATOM 545 CG LYS A 39 8.102 14.922 -11.443 1.00 0.00 C ATOM 546 CD LYS A 39 8.511 14.065 -12.629 1.00 0.00 C ATOM 547 CE LYS A 39 7.865 14.553 -13.917 1.00 0.00 C ATOM 548 NZ LYS A 39 8.569 14.033 -15.122 1.00 0.00 N ATOM 0 H LYS A 39 9.584 15.093 -7.871 1.00 0.00 H new ATOM 0 HA LYS A 39 7.827 13.616 -9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.144 15.825 -9.808 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.127 14.745 -10.777 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.141 14.580 -11.060 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.967 15.954 -11.768 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.596 14.082 -12.735 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.225 13.029 -12.447 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.822 14.238 -13.942 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.870 15.643 -13.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.081 14.810 -15.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.244 13.294 -14.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.874 13.631 -15.784 1.00 0.00 H new ATOM 562 N PRO A 40 8.766 11.330 -9.607 1.00 0.00 N ATOM 563 CA PRO A 40 9.189 10.000 -10.054 1.00 0.00 C ATOM 564 C PRO A 40 9.095 9.840 -11.567 1.00 0.00 C ATOM 565 O PRO A 40 10.047 9.407 -12.216 1.00 0.00 O ATOM 566 CB PRO A 40 8.203 9.061 -9.354 1.00 0.00 C ATOM 567 CG PRO A 40 6.991 9.893 -9.115 1.00 0.00 C ATOM 568 CD PRO A 40 7.491 11.291 -8.871 1.00 0.00 C ATOM 0 HA PRO A 40 10.233 9.801 -9.812 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.973 8.195 -9.975 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.614 8.682 -8.418 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.321 9.862 -9.974 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.427 9.525 -8.258 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.790 12.039 -9.241 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.634 11.487 -7.808 1.00 0.00 H new ATOM 576 N SER A 41 7.940 10.192 -12.124 1.00 0.00 N ATOM 577 CA SER A 41 7.721 10.084 -13.562 1.00 0.00 C ATOM 578 C SER A 41 8.805 10.829 -14.334 1.00 0.00 C ATOM 579 O SER A 41 9.368 11.808 -13.848 1.00 0.00 O ATOM 580 CB SER A 41 6.343 10.637 -13.932 1.00 0.00 C ATOM 581 OG SER A 41 6.177 11.958 -13.447 1.00 0.00 O ATOM 0 H SER A 41 7.142 10.554 -11.602 1.00 0.00 H new ATOM 0 HA SER A 41 7.766 9.029 -13.834 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.222 10.626 -15.015 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.566 9.994 -13.518 1.00 0.00 H new ATOM 0 HG SER A 41 5.290 12.289 -13.698 1.00 0.00 H new ATOM 587 N GLY A 42 9.092 10.356 -15.544 1.00 0.00 N ATOM 588 CA GLY A 42 10.108 10.989 -16.365 1.00 0.00 C ATOM 589 C GLY A 42 10.192 10.382 -17.752 1.00 0.00 C ATOM 590 O GLY A 42 9.449 10.752 -18.661 1.00 0.00 O ATOM 0 H GLY A 42 8.639 9.547 -15.969 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.891 12.054 -16.450 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.076 10.899 -15.873 1.00 0.00 H new ATOM 594 N PRO A 43 11.118 9.428 -17.929 1.00 0.00 N ATOM 595 CA PRO A 43 11.320 8.750 -19.213 1.00 0.00 C ATOM 596 C PRO A 43 10.160 7.827 -19.570 1.00 0.00 C ATOM 597 O PRO A 43 10.167 6.645 -19.226 1.00 0.00 O ATOM 598 CB PRO A 43 12.599 7.939 -18.988 1.00 0.00 C ATOM 599 CG PRO A 43 12.653 7.716 -17.516 1.00 0.00 C ATOM 600 CD PRO A 43 12.039 8.938 -16.890 1.00 0.00 C ATOM 0 HA PRO A 43 11.386 9.456 -20.041 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.569 6.994 -19.531 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.478 8.480 -19.339 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.104 6.817 -17.237 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.681 7.579 -17.179 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.511 8.695 -15.968 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.794 9.683 -16.639 1.00 0.00 H new ATOM 608 N SER A 44 9.166 8.374 -20.261 1.00 0.00 N ATOM 609 CA SER A 44 7.996 7.600 -20.661 1.00 0.00 C ATOM 610 C SER A 44 8.406 6.222 -21.170 1.00 0.00 C ATOM 611 O SER A 44 7.904 5.200 -20.700 1.00 0.00 O ATOM 612 CB SER A 44 7.213 8.344 -21.745 1.00 0.00 C ATOM 613 OG SER A 44 6.329 9.293 -21.174 1.00 0.00 O ATOM 0 H SER A 44 9.147 9.350 -20.556 1.00 0.00 H new ATOM 0 HA SER A 44 7.359 7.471 -19.786 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.907 8.847 -22.418 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.648 7.630 -22.345 1.00 0.00 H new ATOM 0 HG SER A 44 5.842 9.756 -21.887 1.00 0.00 H new ATOM 619 N SER A 45 9.321 6.201 -22.134 1.00 0.00 N ATOM 620 CA SER A 45 9.796 4.949 -22.711 1.00 0.00 C ATOM 621 C SER A 45 11.286 4.759 -22.444 1.00 0.00 C ATOM 622 O SER A 45 12.124 5.452 -23.020 1.00 0.00 O ATOM 623 CB SER A 45 9.528 4.922 -24.217 1.00 0.00 C ATOM 624 OG SER A 45 9.387 3.593 -24.686 1.00 0.00 O ATOM 0 H SER A 45 9.748 7.037 -22.532 1.00 0.00 H new ATOM 0 HA SER A 45 9.253 4.131 -22.239 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.623 5.487 -24.439 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.347 5.412 -24.744 1.00 0.00 H new ATOM 0 HG SER A 45 9.215 3.603 -25.651 1.00 0.00 H new ATOM 630 N GLY A 46 11.609 3.814 -21.566 1.00 0.00 N ATOM 631 CA GLY A 46 12.997 3.549 -21.238 1.00 0.00 C ATOM 632 C GLY A 46 13.168 2.286 -20.417 1.00 0.00 C ATOM 633 O GLY A 46 12.824 1.208 -20.899 1.00 0.00 O ATOM 0 H GLY A 46 10.934 3.227 -21.076 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.574 3.461 -22.158 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.405 4.396 -20.686 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.954 3.570 1.019 1.00 0.00 ZN