USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 10:sc= 1.19 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= 0.0323 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= -0.0137 (180deg=-1.03) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -92:sc= 0.0418 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 147:sc= -0.352 (180deg=-1.62!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 58:sc= 1.14 USER MOD Single : A 45 SER OG : rot 180:sc= -0.073 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.579 7.275 -24.671 1.00 0.00 N ATOM 2 CA GLY A 1 -5.246 8.006 -23.610 1.00 0.00 C ATOM 3 C GLY A 1 -4.449 8.013 -22.321 1.00 0.00 C ATOM 4 O GLY A 1 -3.235 8.213 -22.335 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.164 7.300 -25.531 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.656 7.713 -24.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.438 6.288 -24.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.418 9.033 -23.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.224 7.562 -23.426 1.00 0.00 H new ATOM 8 N SER A 2 -5.134 7.796 -21.202 1.00 0.00 N ATOM 9 CA SER A 2 -4.483 7.784 -19.897 1.00 0.00 C ATOM 10 C SER A 2 -3.477 6.640 -19.803 1.00 0.00 C ATOM 11 O SER A 2 -3.856 5.475 -19.680 1.00 0.00 O ATOM 12 CB SER A 2 -5.525 7.655 -18.785 1.00 0.00 C ATOM 13 OG SER A 2 -6.133 8.905 -18.509 1.00 0.00 O ATOM 0 H SER A 2 -6.139 7.626 -21.173 1.00 0.00 H new ATOM 0 HA SER A 2 -3.948 8.726 -19.776 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.287 6.933 -19.078 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.052 7.270 -17.882 1.00 0.00 H new ATOM 0 HG SER A 2 -6.796 8.796 -17.796 1.00 0.00 H new ATOM 19 N SER A 3 -2.194 6.982 -19.861 1.00 0.00 N ATOM 20 CA SER A 3 -1.133 5.985 -19.786 1.00 0.00 C ATOM 21 C SER A 3 -0.315 6.157 -18.510 1.00 0.00 C ATOM 22 O SER A 3 -0.345 7.212 -17.878 1.00 0.00 O ATOM 23 CB SER A 3 -0.220 6.088 -21.009 1.00 0.00 C ATOM 24 OG SER A 3 0.368 7.374 -21.099 1.00 0.00 O ATOM 0 H SER A 3 -1.864 7.942 -19.960 1.00 0.00 H new ATOM 0 HA SER A 3 -1.596 4.998 -19.769 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.562 5.331 -20.948 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.793 5.883 -21.913 1.00 0.00 H new ATOM 0 HG SER A 3 0.948 7.414 -21.888 1.00 0.00 H new ATOM 30 N GLY A 4 0.416 5.111 -18.137 1.00 0.00 N ATOM 31 CA GLY A 4 1.232 5.166 -16.938 1.00 0.00 C ATOM 32 C GLY A 4 2.294 4.084 -16.910 1.00 0.00 C ATOM 33 O GLY A 4 2.334 3.268 -15.989 1.00 0.00 O ATOM 0 H GLY A 4 0.458 4.227 -18.644 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.711 6.143 -16.873 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.592 5.066 -16.061 1.00 0.00 H new ATOM 37 N SER A 5 3.156 4.076 -17.922 1.00 0.00 N ATOM 38 CA SER A 5 4.219 3.083 -18.012 1.00 0.00 C ATOM 39 C SER A 5 5.563 3.688 -17.617 1.00 0.00 C ATOM 40 O SER A 5 6.000 4.685 -18.191 1.00 0.00 O ATOM 41 CB SER A 5 4.300 2.518 -19.432 1.00 0.00 C ATOM 42 OG SER A 5 3.300 1.538 -19.648 1.00 0.00 O ATOM 0 H SER A 5 3.139 4.746 -18.691 1.00 0.00 H new ATOM 0 HA SER A 5 3.986 2.274 -17.319 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.185 3.325 -20.155 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.284 2.080 -19.597 1.00 0.00 H new ATOM 0 HG SER A 5 3.372 1.194 -20.563 1.00 0.00 H new ATOM 48 N SER A 6 6.212 3.077 -16.631 1.00 0.00 N ATOM 49 CA SER A 6 7.504 3.557 -16.154 1.00 0.00 C ATOM 50 C SER A 6 8.211 2.486 -15.329 1.00 0.00 C ATOM 51 O SER A 6 7.568 1.661 -14.681 1.00 0.00 O ATOM 52 CB SER A 6 7.324 4.825 -15.318 1.00 0.00 C ATOM 53 OG SER A 6 7.123 5.958 -16.146 1.00 0.00 O ATOM 0 H SER A 6 5.865 2.249 -16.147 1.00 0.00 H new ATOM 0 HA SER A 6 8.121 3.788 -17.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.473 4.705 -14.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.203 4.979 -14.692 1.00 0.00 H new ATOM 0 HG SER A 6 6.977 5.666 -17.070 1.00 0.00 H new ATOM 59 N GLY A 7 9.540 2.506 -15.359 1.00 0.00 N ATOM 60 CA GLY A 7 10.313 1.532 -14.610 1.00 0.00 C ATOM 61 C GLY A 7 10.459 1.907 -13.148 1.00 0.00 C ATOM 62 O GLY A 7 11.567 2.147 -12.668 1.00 0.00 O ATOM 0 H GLY A 7 10.095 3.179 -15.888 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.833 0.556 -14.685 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.302 1.436 -15.058 1.00 0.00 H new ATOM 66 N THR A 8 9.336 1.960 -12.438 1.00 0.00 N ATOM 67 CA THR A 8 9.342 2.312 -11.024 1.00 0.00 C ATOM 68 C THR A 8 8.754 1.190 -10.176 1.00 0.00 C ATOM 69 O THR A 8 7.781 0.547 -10.568 1.00 0.00 O ATOM 70 CB THR A 8 8.550 3.607 -10.763 1.00 0.00 C ATOM 71 OG1 THR A 8 9.023 4.652 -11.620 1.00 0.00 O ATOM 72 CG2 THR A 8 8.680 4.038 -9.310 1.00 0.00 C ATOM 0 H THR A 8 8.411 1.763 -12.820 1.00 0.00 H new ATOM 0 HA THR A 8 10.383 2.470 -10.742 1.00 0.00 H new ATOM 0 HB THR A 8 7.499 3.412 -10.975 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.513 5.471 -11.449 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.112 4.955 -9.150 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.292 3.253 -8.661 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.730 4.216 -9.076 1.00 0.00 H new ATOM 80 N GLY A 9 9.351 0.960 -9.010 1.00 0.00 N ATOM 81 CA GLY A 9 8.871 -0.084 -8.124 1.00 0.00 C ATOM 82 C GLY A 9 7.897 0.437 -7.086 1.00 0.00 C ATOM 83 O GLY A 9 8.302 1.058 -6.104 1.00 0.00 O ATOM 0 H GLY A 9 10.158 1.478 -8.664 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.386 -0.862 -8.714 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.720 -0.547 -7.621 1.00 0.00 H new ATOM 87 N GLU A 10 6.610 0.186 -7.305 1.00 0.00 N ATOM 88 CA GLU A 10 5.577 0.638 -6.381 1.00 0.00 C ATOM 89 C GLU A 10 5.751 -0.011 -5.011 1.00 0.00 C ATOM 90 O GLU A 10 5.827 -1.235 -4.895 1.00 0.00 O ATOM 91 CB GLU A 10 4.188 0.316 -6.937 1.00 0.00 C ATOM 92 CG GLU A 10 3.964 -1.164 -7.195 1.00 0.00 C ATOM 93 CD GLU A 10 2.535 -1.477 -7.593 1.00 0.00 C ATOM 94 OE1 GLU A 10 1.610 -0.877 -7.007 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.341 -2.323 -8.492 1.00 0.00 O ATOM 0 H GLU A 10 6.258 -0.327 -8.113 1.00 0.00 H new ATOM 0 HA GLU A 10 5.674 1.718 -6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.434 0.672 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.042 0.865 -7.868 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.638 -1.498 -7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.219 -1.728 -6.298 1.00 0.00 H new ATOM 102 N LYS A 11 5.814 0.818 -3.974 1.00 0.00 N ATOM 103 CA LYS A 11 5.978 0.327 -2.611 1.00 0.00 C ATOM 104 C LYS A 11 5.142 -0.927 -2.379 1.00 0.00 C ATOM 105 O LYS A 11 3.913 -0.904 -2.445 1.00 0.00 O ATOM 106 CB LYS A 11 5.581 1.410 -1.605 1.00 0.00 C ATOM 107 CG LYS A 11 6.704 2.379 -1.280 1.00 0.00 C ATOM 108 CD LYS A 11 6.835 3.459 -2.341 1.00 0.00 C ATOM 109 CE LYS A 11 7.820 3.055 -3.428 1.00 0.00 C ATOM 110 NZ LYS A 11 7.614 3.834 -4.680 1.00 0.00 N ATOM 0 H LYS A 11 5.754 1.833 -4.052 1.00 0.00 H new ATOM 0 HA LYS A 11 7.028 0.074 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.733 1.969 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.246 0.933 -0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.518 2.841 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.644 1.833 -1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.859 3.653 -2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.164 4.389 -1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.838 3.206 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.711 1.991 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.759 3.214 -5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.645 4.212 -4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.293 4.621 -4.715 1.00 0.00 H new ATOM 124 N PRO A 12 5.822 -2.050 -2.100 1.00 0.00 N ATOM 125 CA PRO A 12 5.161 -3.334 -1.851 1.00 0.00 C ATOM 126 C PRO A 12 4.402 -3.349 -0.529 1.00 0.00 C ATOM 127 O PRO A 12 3.746 -4.334 -0.190 1.00 0.00 O ATOM 128 CB PRO A 12 6.323 -4.329 -1.812 1.00 0.00 C ATOM 129 CG PRO A 12 7.505 -3.515 -1.413 1.00 0.00 C ATOM 130 CD PRO A 12 7.288 -2.151 -2.006 1.00 0.00 C ATOM 0 HA PRO A 12 4.413 -3.561 -2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.134 -5.130 -1.097 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.475 -4.798 -2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.592 -3.459 -0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.428 -3.960 -1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.705 -1.367 -1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.761 -2.058 -2.984 1.00 0.00 H new ATOM 138 N TYR A 13 4.494 -2.251 0.213 1.00 0.00 N ATOM 139 CA TYR A 13 3.817 -2.139 1.499 1.00 0.00 C ATOM 140 C TYR A 13 3.196 -0.755 1.669 1.00 0.00 C ATOM 141 O TYR A 13 3.898 0.230 1.898 1.00 0.00 O ATOM 142 CB TYR A 13 4.797 -2.414 2.641 1.00 0.00 C ATOM 143 CG TYR A 13 5.642 -3.650 2.429 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.148 -4.913 2.731 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.933 -3.554 1.925 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.917 -6.045 2.540 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.709 -4.681 1.729 1.00 0.00 C ATOM 148 CZ TYR A 13 7.196 -5.924 2.038 1.00 0.00 C ATOM 149 OH TYR A 13 7.965 -7.049 1.845 1.00 0.00 O ATOM 0 H TYR A 13 5.031 -1.426 -0.054 1.00 0.00 H new ATOM 0 HA TYR A 13 3.019 -2.882 1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.453 -1.552 2.761 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.238 -2.521 3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.146 -5.012 3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.337 -2.582 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.519 -7.019 2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.711 -4.589 1.336 1.00 0.00 H new ATOM 0 HH TYR A 13 8.839 -6.790 1.485 1.00 0.00 H new ATOM 159 N LYS A 14 1.874 -0.690 1.557 1.00 0.00 N ATOM 160 CA LYS A 14 1.155 0.571 1.699 1.00 0.00 C ATOM 161 C LYS A 14 0.006 0.432 2.692 1.00 0.00 C ATOM 162 O LYS A 14 -0.800 -0.494 2.599 1.00 0.00 O ATOM 163 CB LYS A 14 0.618 1.032 0.342 1.00 0.00 C ATOM 164 CG LYS A 14 -0.356 2.193 0.437 1.00 0.00 C ATOM 165 CD LYS A 14 -0.710 2.737 -0.937 1.00 0.00 C ATOM 166 CE LYS A 14 -1.877 1.980 -1.552 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.429 0.747 -2.257 1.00 0.00 N ATOM 0 H LYS A 14 1.278 -1.496 1.368 1.00 0.00 H new ATOM 0 HA LYS A 14 1.852 1.318 2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.456 1.322 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.124 0.193 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.264 1.867 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.081 2.987 1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.962 3.794 -0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.158 2.665 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.589 1.713 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.402 2.629 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.057 0.562 -3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.455 0.876 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.462 -0.059 -1.601 1.00 0.00 H new ATOM 181 N CYS A 15 -0.065 1.359 3.642 1.00 0.00 N ATOM 182 CA CYS A 15 -1.116 1.342 4.651 1.00 0.00 C ATOM 183 C CYS A 15 -2.482 1.111 4.011 1.00 0.00 C ATOM 184 O CYS A 15 -2.701 1.457 2.850 1.00 0.00 O ATOM 185 CB CYS A 15 -1.123 2.657 5.434 1.00 0.00 C ATOM 186 SG CYS A 15 -1.560 2.473 7.193 1.00 0.00 S ATOM 0 H CYS A 15 0.594 2.132 3.733 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.912 0.520 5.337 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.137 3.116 5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.829 3.343 4.965 1.00 0.00 H new ATOM 191 N ASP A 16 -3.397 0.525 4.776 1.00 0.00 N ATOM 192 CA ASP A 16 -4.742 0.249 4.284 1.00 0.00 C ATOM 193 C ASP A 16 -5.767 1.142 4.976 1.00 0.00 C ATOM 194 O ASP A 16 -6.970 0.894 4.905 1.00 0.00 O ATOM 195 CB ASP A 16 -5.097 -1.222 4.506 1.00 0.00 C ATOM 196 CG ASP A 16 -4.614 -2.111 3.377 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.553 -1.805 2.794 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.297 -3.113 3.076 1.00 0.00 O ATOM 0 H ASP A 16 -3.232 0.232 5.739 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.763 0.463 3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.658 -1.561 5.444 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.178 -1.321 4.605 1.00 0.00 H new ATOM 203 N VAL A 17 -5.281 2.183 5.645 1.00 0.00 N ATOM 204 CA VAL A 17 -6.155 3.114 6.349 1.00 0.00 C ATOM 205 C VAL A 17 -5.898 4.550 5.907 1.00 0.00 C ATOM 206 O VAL A 17 -6.820 5.363 5.834 1.00 0.00 O ATOM 207 CB VAL A 17 -5.966 3.016 7.875 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.520 2.688 8.214 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.400 4.309 8.549 1.00 0.00 C ATOM 0 H VAL A 17 -4.287 2.403 5.714 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.179 2.838 6.099 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.594 2.208 8.251 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.406 2.623 9.296 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.248 1.734 7.762 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.869 3.472 7.827 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.260 4.222 9.626 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.800 5.136 8.170 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.452 4.496 8.334 1.00 0.00 H new ATOM 219 N CYS A 18 -4.639 4.857 5.612 1.00 0.00 N ATOM 220 CA CYS A 18 -4.259 6.195 5.177 1.00 0.00 C ATOM 221 C CYS A 18 -3.593 6.152 3.805 1.00 0.00 C ATOM 222 O CYS A 18 -3.299 7.191 3.212 1.00 0.00 O ATOM 223 CB CYS A 18 -3.315 6.836 6.195 1.00 0.00 C ATOM 224 SG CYS A 18 -1.626 6.154 6.175 1.00 0.00 S ATOM 0 H CYS A 18 -3.864 4.196 5.667 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.165 6.797 5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.265 7.908 6.003 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.734 6.710 7.193 1.00 0.00 H new ATOM 229 N HIS A 19 -3.358 4.943 3.305 1.00 0.00 N ATOM 230 CA HIS A 19 -2.727 4.763 2.002 1.00 0.00 C ATOM 231 C HIS A 19 -1.300 5.304 2.010 1.00 0.00 C ATOM 232 O HIS A 19 -0.913 6.079 1.136 1.00 0.00 O ATOM 233 CB HIS A 19 -3.543 5.464 0.916 1.00 0.00 C ATOM 234 CG HIS A 19 -4.595 4.592 0.301 1.00 0.00 C ATOM 235 ND1 HIS A 19 -4.848 4.560 -1.054 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.458 3.715 0.865 1.00 0.00 C ATOM 237 CE1 HIS A 19 -5.823 3.702 -1.297 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.211 3.176 -0.150 1.00 0.00 N ATOM 0 H HIS A 19 -3.595 4.073 3.782 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.691 3.695 1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.019 6.347 1.343 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.868 5.812 0.134 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.539 3.482 1.916 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.233 3.470 -2.269 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.950 2.482 -0.036 1.00 0.00 H new ATOM 246 N LYS A 20 -0.521 4.890 3.004 1.00 0.00 N ATOM 247 CA LYS A 20 0.863 5.331 3.127 1.00 0.00 C ATOM 248 C LYS A 20 1.823 4.259 2.622 1.00 0.00 C ATOM 249 O LYS A 20 2.030 3.239 3.279 1.00 0.00 O ATOM 250 CB LYS A 20 1.183 5.672 4.585 1.00 0.00 C ATOM 251 CG LYS A 20 0.919 7.125 4.941 1.00 0.00 C ATOM 252 CD LYS A 20 2.094 8.013 4.567 1.00 0.00 C ATOM 253 CE LYS A 20 3.275 7.798 5.501 1.00 0.00 C ATOM 254 NZ LYS A 20 4.294 8.875 5.364 1.00 0.00 N ATOM 0 H LYS A 20 -0.825 4.249 3.737 1.00 0.00 H new ATOM 0 HA LYS A 20 0.990 6.224 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.589 5.033 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.230 5.443 4.782 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.023 7.470 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.724 7.209 6.010 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.397 7.804 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.787 9.058 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.921 7.762 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.735 6.833 5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.082 8.692 6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.651 8.893 4.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.862 9.793 5.592 1.00 0.00 H new ATOM 268 N SER A 21 2.407 4.497 1.452 1.00 0.00 N ATOM 269 CA SER A 21 3.343 3.550 0.859 1.00 0.00 C ATOM 270 C SER A 21 4.597 3.415 1.717 1.00 0.00 C ATOM 271 O SER A 21 4.980 4.345 2.428 1.00 0.00 O ATOM 272 CB SER A 21 3.725 3.996 -0.554 1.00 0.00 C ATOM 273 OG SER A 21 3.826 5.407 -0.634 1.00 0.00 O ATOM 0 H SER A 21 2.248 5.337 0.896 1.00 0.00 H new ATOM 0 HA SER A 21 2.853 2.578 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.676 3.544 -0.837 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.979 3.641 -1.265 1.00 0.00 H new ATOM 0 HG SER A 21 2.964 5.782 -0.911 1.00 0.00 H new ATOM 279 N PHE A 22 5.233 2.250 1.646 1.00 0.00 N ATOM 280 CA PHE A 22 6.443 1.992 2.417 1.00 0.00 C ATOM 281 C PHE A 22 7.347 0.998 1.694 1.00 0.00 C ATOM 282 O PHE A 22 7.071 -0.202 1.665 1.00 0.00 O ATOM 283 CB PHE A 22 6.084 1.455 3.805 1.00 0.00 C ATOM 284 CG PHE A 22 5.367 2.454 4.667 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.077 3.373 5.423 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.982 2.474 4.721 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.420 4.294 6.217 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.320 3.393 5.513 1.00 0.00 C ATOM 289 CZ PHE A 22 4.039 4.303 6.263 1.00 0.00 C ATOM 0 H PHE A 22 4.930 1.470 1.062 1.00 0.00 H new ATOM 0 HA PHE A 22 6.981 2.933 2.527 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.459 0.569 3.693 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.996 1.139 4.311 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.157 3.370 5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.414 1.764 4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.985 5.006 6.801 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.241 3.400 5.545 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.523 5.020 6.884 1.00 0.00 H new ATOM 299 N ARG A 23 8.427 1.506 1.109 1.00 0.00 N ATOM 300 CA ARG A 23 9.371 0.665 0.384 1.00 0.00 C ATOM 301 C ARG A 23 9.571 -0.668 1.098 1.00 0.00 C ATOM 302 O ARG A 23 9.782 -1.700 0.461 1.00 0.00 O ATOM 303 CB ARG A 23 10.714 1.382 0.232 1.00 0.00 C ATOM 304 CG ARG A 23 10.591 2.796 -0.310 1.00 0.00 C ATOM 305 CD ARG A 23 10.568 3.822 0.812 1.00 0.00 C ATOM 306 NE ARG A 23 9.754 4.987 0.472 1.00 0.00 N ATOM 307 CZ ARG A 23 9.210 5.793 1.377 1.00 0.00 C ATOM 308 NH1 ARG A 23 9.392 5.562 2.670 1.00 0.00 N ATOM 309 NH2 ARG A 23 8.483 6.832 0.989 1.00 0.00 N ATOM 0 H ARG A 23 8.670 2.497 1.123 1.00 0.00 H new ATOM 0 HA ARG A 23 8.958 0.469 -0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.210 1.416 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.353 0.801 -0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.426 3.005 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.680 2.882 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.178 3.359 1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.586 4.143 1.031 1.00 0.00 H new ATOM 0 HE ARG A 23 9.595 5.193 -0.514 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.951 4.764 2.972 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.973 6.182 3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.341 7.013 -0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.066 7.451 1.684 1.00 0.00 H new ATOM 323 N TYR A 24 9.504 -0.639 2.425 1.00 0.00 N ATOM 324 CA TYR A 24 9.681 -1.844 3.226 1.00 0.00 C ATOM 325 C TYR A 24 8.434 -2.136 4.054 1.00 0.00 C ATOM 326 O TYR A 24 7.672 -1.230 4.391 1.00 0.00 O ATOM 327 CB TYR A 24 10.895 -1.696 4.146 1.00 0.00 C ATOM 328 CG TYR A 24 12.144 -1.235 3.430 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.251 0.061 2.941 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.219 -2.096 3.244 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.390 0.486 2.286 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.363 -1.679 2.592 1.00 0.00 C ATOM 333 CZ TYR A 24 14.444 -0.387 2.114 1.00 0.00 C ATOM 334 OH TYR A 24 15.581 0.033 1.464 1.00 0.00 O ATOM 0 H TYR A 24 9.328 0.206 2.968 1.00 0.00 H new ATOM 0 HA TYR A 24 9.848 -2.680 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.656 -0.985 4.937 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.095 -2.653 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.429 0.748 3.076 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.159 -3.108 3.616 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.455 1.496 1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.190 -2.361 2.457 1.00 0.00 H new ATOM 0 HH TYR A 24 16.228 -0.702 1.428 1.00 0.00 H new ATOM 344 N GLY A 25 8.231 -3.409 4.379 1.00 0.00 N ATOM 345 CA GLY A 25 7.076 -3.799 5.166 1.00 0.00 C ATOM 346 C GLY A 25 7.192 -3.377 6.617 1.00 0.00 C ATOM 347 O GLY A 25 6.219 -2.923 7.218 1.00 0.00 O ATOM 0 H GLY A 25 8.846 -4.177 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.179 -3.356 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.954 -4.881 5.114 1.00 0.00 H new ATOM 351 N SER A 26 8.386 -3.528 7.181 1.00 0.00 N ATOM 352 CA SER A 26 8.625 -3.164 8.573 1.00 0.00 C ATOM 353 C SER A 26 8.214 -1.718 8.835 1.00 0.00 C ATOM 354 O SER A 26 7.570 -1.417 9.839 1.00 0.00 O ATOM 355 CB SER A 26 10.101 -3.358 8.927 1.00 0.00 C ATOM 356 OG SER A 26 10.462 -4.728 8.876 1.00 0.00 O ATOM 0 H SER A 26 9.203 -3.900 6.696 1.00 0.00 H new ATOM 0 HA SER A 26 8.019 -3.816 9.202 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.722 -2.789 8.235 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.294 -2.965 9.925 1.00 0.00 H new ATOM 0 HG SER A 26 11.410 -4.825 9.104 1.00 0.00 H new ATOM 362 N SER A 27 8.592 -0.828 7.923 1.00 0.00 N ATOM 363 CA SER A 27 8.267 0.587 8.056 1.00 0.00 C ATOM 364 C SER A 27 6.757 0.792 8.135 1.00 0.00 C ATOM 365 O SER A 27 6.264 1.544 8.978 1.00 0.00 O ATOM 366 CB SER A 27 8.839 1.377 6.877 1.00 0.00 C ATOM 367 OG SER A 27 10.225 1.127 6.721 1.00 0.00 O ATOM 0 H SER A 27 9.123 -1.062 7.084 1.00 0.00 H new ATOM 0 HA SER A 27 8.715 0.952 8.980 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.312 1.105 5.963 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.674 2.443 7.035 1.00 0.00 H new ATOM 0 HG SER A 27 10.567 1.642 5.960 1.00 0.00 H new ATOM 373 N LEU A 28 6.028 0.120 7.252 1.00 0.00 N ATOM 374 CA LEU A 28 4.573 0.227 7.220 1.00 0.00 C ATOM 375 C LEU A 28 3.978 -0.031 8.601 1.00 0.00 C ATOM 376 O LEU A 28 3.360 0.852 9.197 1.00 0.00 O ATOM 377 CB LEU A 28 3.991 -0.762 6.209 1.00 0.00 C ATOM 378 CG LEU A 28 2.482 -0.992 6.287 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.731 0.311 6.061 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.049 -2.042 5.274 1.00 0.00 C ATOM 0 H LEU A 28 6.420 -0.505 6.548 1.00 0.00 H new ATOM 0 HA LEU A 28 4.315 1.241 6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.233 -0.410 5.206 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.492 -1.721 6.340 1.00 0.00 H new ATOM 0 HG LEU A 28 2.241 -1.358 7.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.658 0.128 6.120 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.018 1.034 6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.978 0.707 5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.972 -2.193 5.344 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.304 -1.705 4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.561 -2.981 5.482 1.00 0.00 H new ATOM 392 N THR A 29 4.171 -1.245 9.105 1.00 0.00 N ATOM 393 CA THR A 29 3.654 -1.619 10.416 1.00 0.00 C ATOM 394 C THR A 29 4.042 -0.592 11.473 1.00 0.00 C ATOM 395 O THR A 29 3.183 -0.032 12.154 1.00 0.00 O ATOM 396 CB THR A 29 4.170 -3.004 10.849 1.00 0.00 C ATOM 397 OG1 THR A 29 3.711 -4.006 9.934 1.00 0.00 O ATOM 398 CG2 THR A 29 3.700 -3.341 12.256 1.00 0.00 C ATOM 0 H THR A 29 4.682 -1.987 8.626 1.00 0.00 H new ATOM 0 HA THR A 29 2.568 -1.655 10.329 1.00 0.00 H new ATOM 0 HB THR A 29 5.260 -2.979 10.843 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.045 -4.883 10.215 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.077 -4.324 12.540 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.076 -2.593 12.954 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.610 -3.348 12.284 1.00 0.00 H new ATOM 406 N VAL A 30 5.342 -0.347 11.605 1.00 0.00 N ATOM 407 CA VAL A 30 5.844 0.615 12.579 1.00 0.00 C ATOM 408 C VAL A 30 5.104 1.944 12.470 1.00 0.00 C ATOM 409 O VAL A 30 5.083 2.734 13.414 1.00 0.00 O ATOM 410 CB VAL A 30 7.353 0.864 12.396 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.846 1.907 13.387 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.129 -0.436 12.546 1.00 0.00 C ATOM 0 H VAL A 30 6.067 -0.802 11.049 1.00 0.00 H new ATOM 0 HA VAL A 30 5.671 0.186 13.566 1.00 0.00 H new ATOM 0 HB VAL A 30 7.521 1.247 11.389 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.914 2.070 13.243 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.311 2.843 13.226 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.666 1.557 14.403 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.193 -0.242 12.414 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.956 -0.850 13.539 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.794 -1.149 11.792 1.00 0.00 H new ATOM 422 N HIS A 31 4.498 2.184 11.312 1.00 0.00 N ATOM 423 CA HIS A 31 3.755 3.417 11.080 1.00 0.00 C ATOM 424 C HIS A 31 2.287 3.248 11.461 1.00 0.00 C ATOM 425 O HIS A 31 1.696 4.124 12.091 1.00 0.00 O ATOM 426 CB HIS A 31 3.867 3.837 9.614 1.00 0.00 C ATOM 427 CG HIS A 31 2.662 4.567 9.105 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.610 5.940 8.986 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.461 4.108 8.683 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.427 6.293 8.514 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.712 5.200 8.321 1.00 0.00 N ATOM 0 H HIS A 31 4.507 1.541 10.520 1.00 0.00 H new ATOM 0 HA HIS A 31 4.188 4.196 11.708 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.744 4.472 9.493 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.029 2.950 9.002 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.366 6.582 9.225 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.150 3.075 8.639 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.101 7.304 8.319 1.00 0.00 H new ATOM 439 N GLN A 32 1.707 2.117 11.075 1.00 0.00 N ATOM 440 CA GLN A 32 0.309 1.834 11.376 1.00 0.00 C ATOM 441 C GLN A 32 0.035 1.972 12.870 1.00 0.00 C ATOM 442 O GLN A 32 -1.119 2.022 13.297 1.00 0.00 O ATOM 443 CB GLN A 32 -0.062 0.427 10.905 1.00 0.00 C ATOM 444 CG GLN A 32 0.210 0.187 9.429 1.00 0.00 C ATOM 445 CD GLN A 32 -0.395 -1.109 8.927 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.279 -2.138 8.861 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.673 -1.066 8.569 1.00 0.00 N ATOM 0 H GLN A 32 2.183 1.381 10.553 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.305 2.561 10.844 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.496 -0.302 11.492 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.120 0.254 11.104 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.191 1.019 8.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.287 0.170 9.260 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.193 -0.192 8.640 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.134 -1.907 8.223 1.00 0.00 H new ATOM 456 N ARG A 33 1.102 2.034 13.659 1.00 0.00 N ATOM 457 CA ARG A 33 0.977 2.165 15.105 1.00 0.00 C ATOM 458 C ARG A 33 0.020 3.297 15.468 1.00 0.00 C ATOM 459 O ARG A 33 -0.759 3.185 16.415 1.00 0.00 O ATOM 460 CB ARG A 33 2.347 2.419 15.737 1.00 0.00 C ATOM 461 CG ARG A 33 3.359 1.321 15.457 1.00 0.00 C ATOM 462 CD ARG A 33 4.675 1.580 16.174 1.00 0.00 C ATOM 463 NE ARG A 33 5.360 0.340 16.526 1.00 0.00 N ATOM 464 CZ ARG A 33 5.112 -0.348 17.635 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.198 0.082 18.494 1.00 0.00 N ATOM 466 NH2 ARG A 33 5.777 -1.469 17.885 1.00 0.00 N ATOM 0 H ARG A 33 2.064 1.996 13.321 1.00 0.00 H new ATOM 0 HA ARG A 33 0.573 1.231 15.495 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.739 3.366 15.366 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.227 2.524 16.815 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.953 0.361 15.775 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.536 1.253 14.384 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.322 2.183 15.537 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.487 2.160 17.078 1.00 0.00 H new ATOM 0 HE ARG A 33 6.068 -0.018 15.885 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.684 0.942 18.304 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.009 -0.448 19.345 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.479 -1.803 17.225 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.586 -1.996 18.737 1.00 0.00 H new ATOM 480 N ILE A 34 0.085 4.385 14.709 1.00 0.00 N ATOM 481 CA ILE A 34 -0.776 5.537 14.950 1.00 0.00 C ATOM 482 C ILE A 34 -2.234 5.205 14.654 1.00 0.00 C ATOM 483 O ILE A 34 -3.147 5.852 15.169 1.00 0.00 O ATOM 484 CB ILE A 34 -0.352 6.745 14.094 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.010 6.676 12.714 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.162 6.796 13.962 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.500 5.538 11.858 1.00 0.00 C ATOM 0 H ILE A 34 0.725 4.494 13.922 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.672 5.794 16.004 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.685 7.657 14.590 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.088 6.571 12.839 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.840 7.617 12.192 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.445 7.655 13.354 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.611 6.887 14.951 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.517 5.882 13.486 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.010 5.550 10.895 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.573 5.652 11.702 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.695 4.590 12.359 1.00 0.00 H new ATOM 499 N HIS A 35 -2.447 4.190 13.822 1.00 0.00 N ATOM 500 CA HIS A 35 -3.796 3.769 13.459 1.00 0.00 C ATOM 501 C HIS A 35 -4.381 2.845 14.523 1.00 0.00 C ATOM 502 O HIS A 35 -5.448 2.259 14.333 1.00 0.00 O ATOM 503 CB HIS A 35 -3.785 3.063 12.103 1.00 0.00 C ATOM 504 CG HIS A 35 -3.424 3.963 10.962 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.983 5.210 10.781 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.552 3.791 9.941 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.473 5.766 9.697 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.602 4.926 9.168 1.00 0.00 N ATOM 0 H HIS A 35 -1.703 3.644 13.387 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.422 4.659 13.391 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.077 2.235 12.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.770 2.633 11.918 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.682 5.637 11.389 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.933 2.924 9.767 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.725 6.742 9.309 1.00 0.00 H new ATOM 516 N THR A 36 -3.676 2.718 15.643 1.00 0.00 N ATOM 517 CA THR A 36 -4.125 1.864 16.735 1.00 0.00 C ATOM 518 C THR A 36 -3.838 2.505 18.088 1.00 0.00 C ATOM 519 O THR A 36 -2.831 3.192 18.260 1.00 0.00 O ATOM 520 CB THR A 36 -3.448 0.481 16.682 1.00 0.00 C ATOM 521 OG1 THR A 36 -4.011 -0.379 17.678 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.947 0.605 16.901 1.00 0.00 C ATOM 0 H THR A 36 -2.792 3.196 15.817 1.00 0.00 H new ATOM 0 HA THR A 36 -5.201 1.739 16.616 1.00 0.00 H new ATOM 0 HB THR A 36 -3.621 0.054 15.694 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.576 -1.256 17.636 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.490 -0.384 16.859 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.517 1.236 16.124 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.757 1.051 17.877 1.00 0.00 H new ATOM 530 N GLY A 37 -4.729 2.277 19.048 1.00 0.00 N ATOM 531 CA GLY A 37 -4.553 2.840 20.374 1.00 0.00 C ATOM 532 C GLY A 37 -5.865 3.270 21.000 1.00 0.00 C ATOM 533 O GLY A 37 -6.923 3.150 20.383 1.00 0.00 O ATOM 0 H GLY A 37 -5.570 1.712 18.931 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.071 2.103 21.017 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.884 3.698 20.315 1.00 0.00 H new ATOM 537 N GLU A 38 -5.796 3.769 22.230 1.00 0.00 N ATOM 538 CA GLU A 38 -6.988 4.216 22.940 1.00 0.00 C ATOM 539 C GLU A 38 -7.057 5.739 22.984 1.00 0.00 C ATOM 540 O GLU A 38 -6.478 6.374 23.867 1.00 0.00 O ATOM 541 CB GLU A 38 -7.002 3.652 24.363 1.00 0.00 C ATOM 542 CG GLU A 38 -8.199 4.101 25.184 1.00 0.00 C ATOM 543 CD GLU A 38 -9.429 3.248 24.937 1.00 0.00 C ATOM 544 OE1 GLU A 38 -9.551 2.692 23.825 1.00 0.00 O ATOM 545 OE2 GLU A 38 -10.268 3.136 25.855 1.00 0.00 O ATOM 0 H GLU A 38 -4.928 3.874 22.755 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.860 3.846 22.401 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.994 2.563 24.313 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.088 3.954 24.874 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.943 4.065 26.243 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.428 5.140 24.947 1.00 0.00 H new ATOM 552 N LYS A 39 -7.768 6.322 22.025 1.00 0.00 N ATOM 553 CA LYS A 39 -7.915 7.770 21.952 1.00 0.00 C ATOM 554 C LYS A 39 -9.374 8.179 22.129 1.00 0.00 C ATOM 555 O LYS A 39 -10.295 7.480 21.708 1.00 0.00 O ATOM 556 CB LYS A 39 -7.387 8.291 20.613 1.00 0.00 C ATOM 557 CG LYS A 39 -8.162 7.775 19.413 1.00 0.00 C ATOM 558 CD LYS A 39 -9.319 8.695 19.059 1.00 0.00 C ATOM 559 CE LYS A 39 -9.862 8.397 17.670 1.00 0.00 C ATOM 560 NZ LYS A 39 -10.502 7.054 17.600 1.00 0.00 N ATOM 0 H LYS A 39 -8.252 5.812 21.286 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.332 8.210 22.761 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.422 9.380 20.617 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.340 8.006 20.509 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.493 7.685 18.558 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.542 6.776 19.626 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.115 8.580 19.795 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.988 9.733 19.107 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.589 9.160 17.393 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.051 8.451 16.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.294 7.082 16.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.803 6.352 17.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.857 6.789 18.541 1.00 0.00 H new ATOM 574 N PRO A 40 -9.591 9.340 22.766 1.00 0.00 N ATOM 575 CA PRO A 40 -10.936 9.869 23.011 1.00 0.00 C ATOM 576 C PRO A 40 -11.619 10.331 21.729 1.00 0.00 C ATOM 577 O PRO A 40 -11.386 11.444 21.257 1.00 0.00 O ATOM 578 CB PRO A 40 -10.685 11.057 23.943 1.00 0.00 C ATOM 579 CG PRO A 40 -9.288 11.481 23.649 1.00 0.00 C ATOM 580 CD PRO A 40 -8.540 10.225 23.295 1.00 0.00 C ATOM 0 HA PRO A 40 -11.601 9.114 23.430 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.392 11.865 23.754 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -10.800 10.771 24.989 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.262 12.196 22.826 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.839 11.972 24.512 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.764 10.415 22.554 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.049 9.790 24.166 1.00 0.00 H new ATOM 588 N SER A 41 -12.465 9.471 21.171 1.00 0.00 N ATOM 589 CA SER A 41 -13.180 9.791 19.941 1.00 0.00 C ATOM 590 C SER A 41 -14.509 10.474 20.248 1.00 0.00 C ATOM 591 O SER A 41 -15.543 9.819 20.372 1.00 0.00 O ATOM 592 CB SER A 41 -13.423 8.522 19.123 1.00 0.00 C ATOM 593 OG SER A 41 -14.326 8.766 18.058 1.00 0.00 O ATOM 0 H SER A 41 -12.672 8.547 21.551 1.00 0.00 H new ATOM 0 HA SER A 41 -12.564 10.477 19.359 1.00 0.00 H new ATOM 0 HB2 SER A 41 -12.477 8.156 18.725 1.00 0.00 H new ATOM 0 HB3 SER A 41 -13.821 7.740 19.769 1.00 0.00 H new ATOM 0 HG SER A 41 -14.463 7.939 17.550 1.00 0.00 H new ATOM 599 N GLY A 42 -14.473 11.798 20.369 1.00 0.00 N ATOM 600 CA GLY A 42 -15.680 12.549 20.660 1.00 0.00 C ATOM 601 C GLY A 42 -16.911 11.939 20.022 1.00 0.00 C ATOM 602 O GLY A 42 -16.872 11.442 18.896 1.00 0.00 O ATOM 0 H GLY A 42 -13.630 12.363 20.271 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.821 12.599 21.740 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -15.561 13.573 20.306 1.00 0.00 H new ATOM 606 N PRO A 43 -18.037 11.969 20.750 1.00 0.00 N ATOM 607 CA PRO A 43 -19.307 11.417 20.268 1.00 0.00 C ATOM 608 C PRO A 43 -19.903 12.241 19.132 1.00 0.00 C ATOM 609 O PRO A 43 -21.005 11.959 18.660 1.00 0.00 O ATOM 610 CB PRO A 43 -20.210 11.476 21.503 1.00 0.00 C ATOM 611 CG PRO A 43 -19.642 12.573 22.336 1.00 0.00 C ATOM 612 CD PRO A 43 -18.158 12.545 22.100 1.00 0.00 C ATOM 0 HA PRO A 43 -19.187 10.414 19.858 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -21.244 11.683 21.228 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -20.207 10.528 22.041 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -20.064 13.537 22.052 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.872 12.422 23.391 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.724 13.544 22.151 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.644 11.936 22.844 1.00 0.00 H new ATOM 620 N SER A 44 -19.169 13.261 18.698 1.00 0.00 N ATOM 621 CA SER A 44 -19.627 14.128 17.619 1.00 0.00 C ATOM 622 C SER A 44 -19.578 13.400 16.279 1.00 0.00 C ATOM 623 O SER A 44 -18.794 13.752 15.397 1.00 0.00 O ATOM 624 CB SER A 44 -18.772 15.395 17.556 1.00 0.00 C ATOM 625 OG SER A 44 -17.504 15.126 16.984 1.00 0.00 O ATOM 0 H SER A 44 -18.255 13.507 19.077 1.00 0.00 H new ATOM 0 HA SER A 44 -20.661 14.406 17.824 1.00 0.00 H new ATOM 0 HB2 SER A 44 -19.286 16.155 16.968 1.00 0.00 H new ATOM 0 HB3 SER A 44 -18.643 15.801 18.559 1.00 0.00 H new ATOM 0 HG SER A 44 -17.623 14.749 16.087 1.00 0.00 H new ATOM 631 N SER A 45 -20.421 12.383 16.134 1.00 0.00 N ATOM 632 CA SER A 45 -20.472 11.602 14.903 1.00 0.00 C ATOM 633 C SER A 45 -21.016 12.440 13.750 1.00 0.00 C ATOM 634 O SER A 45 -21.256 13.637 13.897 1.00 0.00 O ATOM 635 CB SER A 45 -21.342 10.358 15.099 1.00 0.00 C ATOM 636 OG SER A 45 -21.345 9.550 13.935 1.00 0.00 O ATOM 0 H SER A 45 -21.078 12.080 16.853 1.00 0.00 H new ATOM 0 HA SER A 45 -19.457 11.292 14.656 1.00 0.00 H new ATOM 0 HB2 SER A 45 -20.971 9.780 15.946 1.00 0.00 H new ATOM 0 HB3 SER A 45 -22.362 10.658 15.340 1.00 0.00 H new ATOM 0 HG SER A 45 -21.906 8.761 14.086 1.00 0.00 H new ATOM 642 N GLY A 46 -21.206 11.800 12.600 1.00 0.00 N ATOM 643 CA GLY A 46 -21.720 12.501 11.437 1.00 0.00 C ATOM 644 C GLY A 46 -22.861 11.759 10.771 1.00 0.00 C ATOM 645 O GLY A 46 -23.309 10.745 11.304 1.00 0.00 O ATOM 0 H GLY A 46 -21.013 10.809 12.453 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -22.060 13.493 11.735 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -20.914 12.644 10.717 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.155 4.702 7.958 1.00 0.00 ZN