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+ -174:sc= 0 (180deg=-0.0511) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -53:sc= 0.0874 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 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.86 F(o=-3.2!,f=-0.86) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00473 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 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0147 (180deg=-0.186) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -1 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -140:sc= -0.164 (180deg=-2.66!) USER MOD Single : A 32 GLN : amide:sc= -0.544 K(o=-0.54,f=-3!) USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -0.664 (180deg=-2.62!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00252 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.027 -20.007 -16.572 1.00 0.00 N ATOM 2 CA GLY A 1 -13.880 -20.169 -18.006 1.00 0.00 C ATOM 3 C GLY A 1 -14.458 -19.003 -18.784 1.00 0.00 C ATOM 4 O GLY A 1 -13.877 -18.559 -19.773 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.528 -20.777 -16.083 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.622 -19.094 -16.283 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.036 -20.034 -16.321 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.823 -20.276 -18.250 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.374 -21.090 -18.317 1.00 0.00 H new ATOM 8 N SER A 2 -15.608 -18.508 -18.336 1.00 0.00 N ATOM 9 CA SER A 2 -16.268 -17.390 -19.000 1.00 0.00 C ATOM 10 C SER A 2 -15.974 -16.078 -18.278 1.00 0.00 C ATOM 11 O SER A 2 -16.712 -15.674 -17.379 1.00 0.00 O ATOM 12 CB SER A 2 -17.778 -17.625 -19.060 1.00 0.00 C ATOM 13 OG SER A 2 -18.403 -16.708 -19.942 1.00 0.00 O ATOM 0 H SER A 2 -16.101 -18.863 -17.517 1.00 0.00 H new ATOM 0 HA SER A 2 -15.877 -17.321 -20.015 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.978 -18.645 -19.389 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.205 -17.523 -18.062 1.00 0.00 H new ATOM 0 HG SER A 2 -19.367 -16.880 -19.964 1.00 0.00 H new ATOM 19 N SER A 3 -14.892 -15.419 -18.678 1.00 0.00 N ATOM 20 CA SER A 3 -14.497 -14.155 -18.067 1.00 0.00 C ATOM 21 C SER A 3 -14.447 -14.279 -16.547 1.00 0.00 C ATOM 22 O SER A 3 -14.878 -13.381 -15.825 1.00 0.00 O ATOM 23 CB SER A 3 -15.470 -13.045 -18.467 1.00 0.00 C ATOM 24 OG SER A 3 -14.911 -11.765 -18.225 1.00 0.00 O ATOM 0 H SER A 3 -14.273 -15.739 -19.423 1.00 0.00 H new ATOM 0 HA SER A 3 -13.500 -13.902 -18.427 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.722 -13.141 -19.523 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.399 -13.152 -17.906 1.00 0.00 H new ATOM 0 HG SER A 3 -14.603 -11.713 -17.296 1.00 0.00 H new ATOM 30 N GLY A 4 -13.917 -15.401 -16.067 1.00 0.00 N ATOM 31 CA GLY A 4 -13.820 -15.623 -14.637 1.00 0.00 C ATOM 32 C GLY A 4 -12.573 -15.004 -14.037 1.00 0.00 C ATOM 33 O GLY A 4 -11.820 -15.671 -13.329 1.00 0.00 O ATOM 0 H GLY A 4 -13.553 -16.160 -16.644 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.700 -15.206 -14.147 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.822 -16.695 -14.438 1.00 0.00 H new ATOM 37 N SER A 5 -12.354 -13.724 -14.322 1.00 0.00 N ATOM 38 CA SER A 5 -11.187 -13.016 -13.810 1.00 0.00 C ATOM 39 C SER A 5 -11.591 -12.002 -12.745 1.00 0.00 C ATOM 40 O SER A 5 -11.075 -10.884 -12.709 1.00 0.00 O ATOM 41 CB SER A 5 -10.452 -12.310 -14.951 1.00 0.00 C ATOM 42 OG SER A 5 -10.097 -13.225 -15.973 1.00 0.00 O ATOM 0 H SER A 5 -12.970 -13.157 -14.905 1.00 0.00 H new ATOM 0 HA SER A 5 -10.519 -13.747 -13.355 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.085 -11.525 -15.365 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.555 -11.825 -14.565 1.00 0.00 H new ATOM 0 HG SER A 5 -9.630 -12.749 -16.691 1.00 0.00 H new ATOM 48 N SER A 6 -12.516 -12.400 -11.878 1.00 0.00 N ATOM 49 CA SER A 6 -12.993 -11.525 -10.813 1.00 0.00 C ATOM 50 C SER A 6 -11.831 -11.019 -9.964 1.00 0.00 C ATOM 51 O SER A 6 -11.286 -11.751 -9.139 1.00 0.00 O ATOM 52 CB SER A 6 -14.001 -12.264 -9.931 1.00 0.00 C ATOM 53 OG SER A 6 -15.200 -12.530 -10.638 1.00 0.00 O ATOM 0 H SER A 6 -12.950 -13.323 -11.892 1.00 0.00 H new ATOM 0 HA SER A 6 -13.484 -10.667 -11.273 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.566 -13.200 -9.582 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.222 -11.666 -9.047 1.00 0.00 H new ATOM 0 HG SER A 6 -15.827 -13.004 -10.053 1.00 0.00 H new ATOM 59 N GLY A 7 -11.457 -9.761 -10.174 1.00 0.00 N ATOM 60 CA GLY A 7 -10.362 -9.177 -9.421 1.00 0.00 C ATOM 61 C GLY A 7 -10.745 -7.868 -8.761 1.00 0.00 C ATOM 62 O GLY A 7 -10.866 -6.839 -9.427 1.00 0.00 O ATOM 0 H GLY A 7 -11.892 -9.136 -10.852 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.033 -9.882 -8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.515 -9.010 -10.087 1.00 0.00 H new ATOM 66 N THR A 8 -10.938 -7.904 -7.446 1.00 0.00 N ATOM 67 CA THR A 8 -11.313 -6.712 -6.695 1.00 0.00 C ATOM 68 C THR A 8 -10.661 -6.703 -5.317 1.00 0.00 C ATOM 69 O THR A 8 -10.616 -7.725 -4.634 1.00 0.00 O ATOM 70 CB THR A 8 -12.841 -6.611 -6.528 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.482 -6.742 -7.802 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.228 -5.284 -5.893 1.00 0.00 C ATOM 0 H THR A 8 -10.841 -8.746 -6.879 1.00 0.00 H new ATOM 0 HA THR A 8 -10.960 -5.854 -7.267 1.00 0.00 H new ATOM 0 HB THR A 8 -13.168 -7.418 -5.873 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.453 -6.678 -7.688 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.311 -5.235 -5.785 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.761 -5.200 -4.912 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.889 -4.465 -6.527 1.00 0.00 H new ATOM 80 N GLY A 9 -10.156 -5.541 -4.914 1.00 0.00 N ATOM 81 CA GLY A 9 -9.513 -5.421 -3.619 1.00 0.00 C ATOM 82 C GLY A 9 -10.489 -5.583 -2.470 1.00 0.00 C ATOM 83 O GLY A 9 -11.311 -4.703 -2.217 1.00 0.00 O ATOM 0 H GLY A 9 -10.181 -4.681 -5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.729 -6.174 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.029 -4.447 -3.546 1.00 0.00 H new ATOM 87 N GLU A 10 -10.399 -6.712 -1.774 1.00 0.00 N ATOM 88 CA GLU A 10 -11.284 -6.987 -0.648 1.00 0.00 C ATOM 89 C GLU A 10 -10.485 -7.164 0.640 1.00 0.00 C ATOM 90 O GLU A 10 -10.935 -6.779 1.720 1.00 0.00 O ATOM 91 CB GLU A 10 -12.118 -8.240 -0.920 1.00 0.00 C ATOM 92 CG GLU A 10 -11.377 -9.304 -1.712 1.00 0.00 C ATOM 93 CD GLU A 10 -12.204 -10.558 -1.920 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.235 -10.710 -1.232 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.820 -11.388 -2.771 1.00 0.00 O ATOM 0 H GLU A 10 -9.723 -7.450 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.952 -6.134 -0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.440 -8.665 0.031 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.019 -7.956 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.091 -8.897 -2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.455 -9.563 -1.191 1.00 0.00 H new ATOM 102 N ARG A 11 -9.298 -7.749 0.518 1.00 0.00 N ATOM 103 CA ARG A 11 -8.438 -7.979 1.672 1.00 0.00 C ATOM 104 C ARG A 11 -8.012 -6.657 2.305 1.00 0.00 C ATOM 105 O ARG A 11 -7.514 -5.762 1.622 1.00 0.00 O ATOM 106 CB ARG A 11 -7.202 -8.781 1.261 1.00 0.00 C ATOM 107 CG ARG A 11 -7.380 -10.285 1.393 1.00 0.00 C ATOM 108 CD ARG A 11 -8.438 -10.807 0.434 1.00 0.00 C ATOM 109 NE ARG A 11 -8.074 -10.574 -0.961 1.00 0.00 N ATOM 110 CZ ARG A 11 -7.208 -11.326 -1.631 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.621 -12.355 -1.035 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.928 -11.051 -2.898 1.00 0.00 N ATOM 0 H ARG A 11 -8.910 -8.072 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.005 -8.549 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.952 -8.543 0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.356 -8.469 1.874 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.431 -10.783 1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.662 -10.531 2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.581 -11.875 0.598 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.391 -10.322 0.646 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.509 -9.790 -1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.834 -12.570 -0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.956 -12.932 -1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.378 -10.261 -3.360 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.263 -11.630 -3.410 1.00 0.00 H new ATOM 126 N HIS A 12 -8.212 -6.542 3.614 1.00 0.00 N ATOM 127 CA HIS A 12 -7.849 -5.330 4.339 1.00 0.00 C ATOM 128 C HIS A 12 -6.448 -4.864 3.952 1.00 0.00 C ATOM 129 O HIS A 12 -5.579 -5.676 3.634 1.00 0.00 O ATOM 130 CB HIS A 12 -7.919 -5.572 5.847 1.00 0.00 C ATOM 131 CG HIS A 12 -6.890 -6.538 6.347 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.538 -6.509 6.274 1.00 0.00 N flip ATOM 133 CD2 HIS A 12 -7.211 -7.702 7.013 1.00 0.00 C flip ATOM 134 CE1 HIS A 12 -5.072 -7.643 6.892 1.00 0.00 C flip ATOM 135 NE2 HIS A 12 -6.102 -8.346 7.330 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.623 -7.273 4.194 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.560 -4.549 4.070 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.795 -4.621 6.365 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.911 -5.946 6.101 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.213 -8.035 7.240 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.033 -7.916 7.002 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.050 -9.235 7.828 1.00 0.00 H new ATOM 143 N TYR A 13 -6.238 -3.552 3.980 1.00 0.00 N ATOM 144 CA TYR A 13 -4.944 -2.978 3.628 1.00 0.00 C ATOM 145 C TYR A 13 -3.896 -3.309 4.687 1.00 0.00 C ATOM 146 O TYR A 13 -4.189 -3.324 5.882 1.00 0.00 O ATOM 147 CB TYR A 13 -5.063 -1.462 3.468 1.00 0.00 C ATOM 148 CG TYR A 13 -6.084 -1.040 2.436 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.413 -0.840 2.786 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.719 -0.841 1.110 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.350 -0.455 1.847 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.649 -0.455 0.163 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.963 -0.264 0.537 1.00 0.00 C ATOM 154 OH TYR A 13 -8.892 0.121 -0.402 1.00 0.00 O ATOM 0 H TYR A 13 -6.946 -2.867 4.243 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.626 -3.413 2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.329 -1.023 4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.090 -1.057 3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.719 -0.988 3.811 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.691 -0.990 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.379 -0.304 2.137 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.349 -0.304 -0.863 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.456 0.213 -1.275 1.00 0.00 H new ATOM 164 N GLU A 14 -2.673 -3.573 4.237 1.00 0.00 N ATOM 165 CA GLU A 14 -1.581 -3.903 5.144 1.00 0.00 C ATOM 166 C GLU A 14 -0.333 -3.090 4.812 1.00 0.00 C ATOM 167 O GLU A 14 0.100 -3.038 3.660 1.00 0.00 O ATOM 168 CB GLU A 14 -1.263 -5.398 5.073 1.00 0.00 C ATOM 169 CG GLU A 14 -2.039 -6.234 6.076 1.00 0.00 C ATOM 170 CD GLU A 14 -1.310 -6.386 7.397 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.190 -5.847 7.521 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.858 -7.044 8.306 1.00 0.00 O ATOM 0 H GLU A 14 -2.414 -3.565 3.250 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.897 -3.654 6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.479 -5.759 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.196 -5.542 5.241 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.011 -5.773 6.253 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.226 -7.221 5.653 1.00 0.00 H new ATOM 179 N CYS A 15 0.242 -2.457 5.829 1.00 0.00 N ATOM 180 CA CYS A 15 1.439 -1.645 5.647 1.00 0.00 C ATOM 181 C CYS A 15 2.652 -2.524 5.355 1.00 0.00 C ATOM 182 O CYS A 15 3.102 -3.284 6.212 1.00 0.00 O ATOM 183 CB CYS A 15 1.699 -0.796 6.893 1.00 0.00 C ATOM 184 SG CYS A 15 2.830 0.605 6.616 1.00 0.00 S ATOM 0 H CYS A 15 -0.102 -2.491 6.789 1.00 0.00 H new ATOM 0 HA CYS A 15 1.275 -0.986 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.748 -0.413 7.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.112 -1.434 7.674 1.00 0.00 H new ATOM 189 N SER A 16 3.176 -2.413 4.139 1.00 0.00 N ATOM 190 CA SER A 16 4.335 -3.199 3.731 1.00 0.00 C ATOM 191 C SER A 16 5.585 -2.756 4.485 1.00 0.00 C ATOM 192 O SER A 16 6.569 -3.490 4.563 1.00 0.00 O ATOM 193 CB SER A 16 4.562 -3.069 2.224 1.00 0.00 C ATOM 194 OG SER A 16 3.470 -3.603 1.496 1.00 0.00 O ATOM 0 H SER A 16 2.817 -1.786 3.419 1.00 0.00 H new ATOM 0 HA SER A 16 4.137 -4.243 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.699 -2.020 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.478 -3.589 1.945 1.00 0.00 H new ATOM 0 HG SER A 16 3.639 -3.506 0.535 1.00 0.00 H new ATOM 200 N GLU A 17 5.537 -1.548 5.039 1.00 0.00 N ATOM 201 CA GLU A 17 6.665 -1.006 5.787 1.00 0.00 C ATOM 202 C GLU A 17 6.870 -1.768 7.093 1.00 0.00 C ATOM 203 O GLU A 17 7.908 -2.395 7.303 1.00 0.00 O ATOM 204 CB GLU A 17 6.445 0.480 6.079 1.00 0.00 C ATOM 205 CG GLU A 17 6.729 1.383 4.890 1.00 0.00 C ATOM 206 CD GLU A 17 5.669 1.276 3.811 1.00 0.00 C ATOM 207 OE1 GLU A 17 4.556 1.804 4.020 1.00 0.00 O ATOM 208 OE2 GLU A 17 5.951 0.666 2.760 1.00 0.00 O ATOM 0 H GLU A 17 4.730 -0.927 4.984 1.00 0.00 H new ATOM 0 HA GLU A 17 7.561 -1.120 5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.414 0.630 6.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.084 0.777 6.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.793 2.417 5.230 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.700 1.126 4.467 1.00 0.00 H new ATOM 215 N CYS A 18 5.871 -1.708 7.968 1.00 0.00 N ATOM 216 CA CYS A 18 5.940 -2.391 9.255 1.00 0.00 C ATOM 217 C CYS A 18 5.135 -3.687 9.226 1.00 0.00 C ATOM 218 O CYS A 18 5.593 -4.725 9.702 1.00 0.00 O ATOM 219 CB CYS A 18 5.419 -1.479 10.367 1.00 0.00 C ATOM 220 SG CYS A 18 3.716 -0.887 10.108 1.00 0.00 S ATOM 0 H CYS A 18 5.005 -1.194 7.809 1.00 0.00 H new ATOM 0 HA CYS A 18 6.983 -2.636 9.454 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.465 -2.016 11.314 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.082 -0.618 10.456 1.00 0.00 H new ATOM 225 N GLY A 19 3.932 -3.618 8.663 1.00 0.00 N ATOM 226 CA GLY A 19 3.083 -4.793 8.582 1.00 0.00 C ATOM 227 C GLY A 19 1.757 -4.599 9.290 1.00 0.00 C ATOM 228 O GLY A 19 1.078 -5.568 9.631 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -2.770 8.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.901 -5.034 7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.604 -5.645 9.019 1.00 0.00 H new ATOM 232 N LYS A 20 1.386 -3.343 9.515 1.00 0.00 N ATOM 233 CA LYS A 20 0.133 -3.023 10.188 1.00 0.00 C ATOM 234 C LYS A 20 -1.061 -3.340 9.293 1.00 0.00 C ATOM 235 O LYS A 20 -0.903 -3.609 8.102 1.00 0.00 O ATOM 236 CB LYS A 20 0.106 -1.546 10.587 1.00 0.00 C ATOM 237 CG LYS A 20 1.055 -1.206 11.723 1.00 0.00 C ATOM 238 CD LYS A 20 0.376 -1.340 13.076 1.00 0.00 C ATOM 239 CE LYS A 20 1.365 -1.741 14.159 1.00 0.00 C ATOM 240 NZ LYS A 20 0.724 -1.802 15.502 1.00 0.00 N ATOM 0 H LYS A 20 1.936 -2.529 9.241 1.00 0.00 H new ATOM 0 HA LYS A 20 0.066 -3.637 11.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.360 -0.939 9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.909 -1.276 10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.922 -1.865 11.683 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.423 -0.187 11.599 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.094 -0.394 13.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.418 -2.084 13.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.794 -2.713 13.917 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.188 -1.027 14.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.432 -2.079 16.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.337 -0.868 15.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.045 -2.502 15.488 1.00 0.00 H new ATOM 254 N ALA A 21 -2.256 -3.305 9.874 1.00 0.00 N ATOM 255 CA ALA A 21 -3.477 -3.585 9.128 1.00 0.00 C ATOM 256 C ALA A 21 -4.629 -2.712 9.613 1.00 0.00 C ATOM 257 O ALA A 21 -4.913 -2.650 10.809 1.00 0.00 O ATOM 258 CB ALA A 21 -3.841 -5.057 9.246 1.00 0.00 C ATOM 0 H ALA A 21 -2.405 -3.086 10.859 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.295 -3.350 8.079 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.755 -5.252 8.684 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.031 -5.665 8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.999 -5.310 10.294 1.00 0.00 H new ATOM 264 N PHE A 22 -5.290 -2.038 8.677 1.00 0.00 N ATOM 265 CA PHE A 22 -6.411 -1.167 9.009 1.00 0.00 C ATOM 266 C PHE A 22 -7.543 -1.328 8.000 1.00 0.00 C ATOM 267 O PHE A 22 -7.303 -1.486 6.802 1.00 0.00 O ATOM 268 CB PHE A 22 -5.954 0.293 9.052 1.00 0.00 C ATOM 269 CG PHE A 22 -4.537 0.464 9.519 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.482 0.358 8.628 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.260 0.733 10.850 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.177 0.515 9.055 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.957 0.891 11.284 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.914 0.783 10.385 1.00 0.00 C ATOM 0 H PHE A 22 -5.068 -2.079 7.682 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.782 -1.454 9.993 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.055 0.726 8.057 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.616 0.853 9.712 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.681 0.150 7.587 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.072 0.820 11.557 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.363 0.428 8.350 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.755 1.099 12.324 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.895 0.908 10.721 1.00 0.00 H new ATOM 284 N ILE A 23 -8.777 -1.288 8.492 1.00 0.00 N ATOM 285 CA ILE A 23 -9.946 -1.429 7.634 1.00 0.00 C ATOM 286 C ILE A 23 -10.146 -0.189 6.769 1.00 0.00 C ATOM 287 O ILE A 23 -10.466 -0.292 5.585 1.00 0.00 O ATOM 288 CB ILE A 23 -11.223 -1.677 8.458 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.430 -1.840 7.532 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.451 -0.537 9.438 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.542 -3.219 6.921 1.00 0.00 C ATOM 0 H ILE A 23 -8.992 -1.159 9.481 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.764 -2.291 6.993 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.097 -2.599 9.026 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.340 -1.625 8.093 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.367 -1.102 6.733 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.357 -0.727 10.013 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.600 -0.464 10.115 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.559 0.399 8.889 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.420 -3.261 6.277 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.649 -3.430 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.637 -3.961 7.713 1.00 0.00 H new ATOM 303 N GLN A 24 -9.953 0.981 7.368 1.00 0.00 N ATOM 304 CA GLN A 24 -10.111 2.241 6.652 1.00 0.00 C ATOM 305 C GLN A 24 -8.815 2.634 5.949 1.00 0.00 C ATOM 306 O GLN A 24 -7.783 2.831 6.591 1.00 0.00 O ATOM 307 CB GLN A 24 -10.539 3.350 7.615 1.00 0.00 C ATOM 308 CG GLN A 24 -11.878 3.089 8.286 1.00 0.00 C ATOM 309 CD GLN A 24 -12.574 4.365 8.716 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.578 4.717 9.896 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.167 5.067 7.758 1.00 0.00 N ATOM 0 H GLN A 24 -9.687 1.083 8.347 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.886 2.106 5.898 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.774 3.469 8.383 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.593 4.292 7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.523 2.541 7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.725 2.452 9.157 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.139 4.738 6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.651 5.935 7.987 1.00 0.00 H new ATOM 320 N LYS A 25 -8.876 2.747 4.627 1.00 0.00 N ATOM 321 CA LYS A 25 -7.708 3.117 3.836 1.00 0.00 C ATOM 322 C LYS A 25 -7.075 4.399 4.368 1.00 0.00 C ATOM 323 O LYS A 25 -5.851 4.517 4.432 1.00 0.00 O ATOM 324 CB LYS A 25 -8.099 3.301 2.367 1.00 0.00 C ATOM 325 CG LYS A 25 -6.918 3.581 1.454 1.00 0.00 C ATOM 326 CD LYS A 25 -7.247 3.265 0.005 1.00 0.00 C ATOM 327 CE LYS A 25 -6.082 3.595 -0.916 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.785 5.054 -0.932 1.00 0.00 N ATOM 0 H LYS A 25 -9.722 2.588 4.080 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.977 2.312 3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.610 2.403 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.811 4.123 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.629 4.628 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.062 2.986 1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.499 2.209 -0.090 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.126 3.832 -0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.197 3.048 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.312 3.260 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.158 5.272 -1.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.672 5.588 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.317 5.323 -0.043 1.00 0.00 H new ATOM 342 N SER A 26 -7.915 5.355 4.749 1.00 0.00 N ATOM 343 CA SER A 26 -7.437 6.629 5.274 1.00 0.00 C ATOM 344 C SER A 26 -6.553 6.414 6.499 1.00 0.00 C ATOM 345 O SER A 26 -5.495 7.029 6.632 1.00 0.00 O ATOM 346 CB SER A 26 -8.618 7.532 5.635 1.00 0.00 C ATOM 347 OG SER A 26 -8.171 8.768 6.164 1.00 0.00 O ATOM 0 H SER A 26 -8.931 5.272 4.704 1.00 0.00 H new ATOM 0 HA SER A 26 -6.843 7.113 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.227 7.711 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.255 7.030 6.363 1.00 0.00 H new ATOM 0 HG SER A 26 -8.944 9.328 6.385 1.00 0.00 H new ATOM 353 N THR A 27 -6.996 5.536 7.394 1.00 0.00 N ATOM 354 CA THR A 27 -6.248 5.240 8.609 1.00 0.00 C ATOM 355 C THR A 27 -4.830 4.784 8.284 1.00 0.00 C ATOM 356 O THR A 27 -3.896 5.038 9.045 1.00 0.00 O ATOM 357 CB THR A 27 -6.946 4.152 9.447 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.307 4.521 9.693 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.224 3.942 10.770 1.00 0.00 C ATOM 0 H THR A 27 -7.869 5.018 7.300 1.00 0.00 H new ATOM 0 HA THR A 27 -6.206 6.163 9.188 1.00 0.00 H new ATOM 0 HB THR A 27 -6.920 3.218 8.885 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.744 3.823 10.225 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.735 3.169 11.345 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.197 3.632 10.579 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.223 4.874 11.336 1.00 0.00 H new ATOM 367 N LEU A 28 -4.675 4.110 7.150 1.00 0.00 N ATOM 368 CA LEU A 28 -3.370 3.619 6.724 1.00 0.00 C ATOM 369 C LEU A 28 -2.510 4.757 6.183 1.00 0.00 C ATOM 370 O LEU A 28 -1.371 4.945 6.611 1.00 0.00 O ATOM 371 CB LEU A 28 -3.534 2.537 5.655 1.00 0.00 C ATOM 372 CG LEU A 28 -2.343 2.333 4.718 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.125 1.863 5.498 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.692 1.338 3.621 1.00 0.00 C ATOM 0 H LEU A 28 -5.437 3.891 6.509 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.870 3.191 7.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.745 1.591 6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.408 2.781 5.051 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.104 3.289 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.287 1.723 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.862 2.610 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.352 0.918 5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.833 1.205 2.964 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.957 0.381 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.536 1.715 3.043 1.00 0.00 H new ATOM 386 N SER A 29 -3.064 5.515 5.242 1.00 0.00 N ATOM 387 CA SER A 29 -2.347 6.634 4.642 1.00 0.00 C ATOM 388 C SER A 29 -1.806 7.572 5.717 1.00 0.00 C ATOM 389 O SER A 29 -0.701 8.100 5.596 1.00 0.00 O ATOM 390 CB SER A 29 -3.266 7.405 3.692 1.00 0.00 C ATOM 391 OG SER A 29 -2.632 8.576 3.208 1.00 0.00 O ATOM 0 H SER A 29 -4.007 5.375 4.879 1.00 0.00 H new ATOM 0 HA SER A 29 -1.505 6.233 4.077 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.546 6.767 2.854 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.187 7.674 4.210 1.00 0.00 H new ATOM 0 HG SER A 29 -3.239 9.050 2.602 1.00 0.00 H new ATOM 397 N MET A 30 -2.593 7.774 6.768 1.00 0.00 N ATOM 398 CA MET A 30 -2.193 8.647 7.866 1.00 0.00 C ATOM 399 C MET A 30 -1.177 7.954 8.768 1.00 0.00 C ATOM 400 O MET A 30 -0.498 8.602 9.566 1.00 0.00 O ATOM 401 CB MET A 30 -3.416 9.067 8.683 1.00 0.00 C ATOM 402 CG MET A 30 -4.062 7.919 9.444 1.00 0.00 C ATOM 403 SD MET A 30 -5.455 8.454 10.455 1.00 0.00 S ATOM 404 CE MET A 30 -5.259 7.397 11.888 1.00 0.00 C ATOM 0 H MET A 30 -3.511 7.345 6.883 1.00 0.00 H new ATOM 0 HA MET A 30 -1.727 9.536 7.440 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.121 9.841 9.391 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.154 9.510 8.015 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.401 7.164 8.735 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.316 7.445 10.082 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.238 7.052 12.223 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.642 6.538 11.625 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.778 7.957 12.690 1.00 0.00 H new ATOM 414 N HIS A 31 -1.077 6.635 8.637 1.00 0.00 N ATOM 415 CA HIS A 31 -0.142 5.856 9.441 1.00 0.00 C ATOM 416 C HIS A 31 1.216 5.758 8.753 1.00 0.00 C ATOM 417 O HIS A 31 2.253 5.998 9.372 1.00 0.00 O ATOM 418 CB HIS A 31 -0.700 4.455 9.694 1.00 0.00 C ATOM 419 CG HIS A 31 0.354 3.436 9.999 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.658 3.028 11.281 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.177 2.741 9.179 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.623 2.127 11.236 1.00 0.00 C ATOM 423 NE2 HIS A 31 1.956 1.934 9.973 1.00 0.00 N ATOM 0 H HIS A 31 -1.632 6.084 7.982 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.010 6.365 10.396 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.403 4.498 10.525 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.262 4.133 8.817 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.208 3.369 12.131 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.214 2.808 8.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.065 1.632 12.088 1.00 0.00 H new ATOM 431 N GLN A 32 1.202 5.405 7.472 1.00 0.00 N ATOM 432 CA GLN A 32 2.433 5.274 6.702 1.00 0.00 C ATOM 433 C GLN A 32 3.347 6.473 6.931 1.00 0.00 C ATOM 434 O GLN A 32 4.562 6.382 6.756 1.00 0.00 O ATOM 435 CB GLN A 32 2.115 5.136 5.212 1.00 0.00 C ATOM 436 CG GLN A 32 1.594 3.762 4.826 1.00 0.00 C ATOM 437 CD GLN A 32 0.873 3.764 3.493 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.119 4.687 3.183 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.101 2.728 2.694 1.00 0.00 N ATOM 0 H GLN A 32 0.352 5.205 6.945 1.00 0.00 H new ATOM 0 HA GLN A 32 2.950 4.376 7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.375 5.887 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.015 5.349 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.427 3.061 4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.916 3.404 5.601 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.733 1.985 2.991 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.644 2.676 1.784 1.00 0.00 H new ATOM 448 N ARG A 33 2.755 7.597 7.322 1.00 0.00 N ATOM 449 CA ARG A 33 3.516 8.815 7.572 1.00 0.00 C ATOM 450 C ARG A 33 4.676 8.544 8.525 1.00 0.00 C ATOM 451 O ARG A 33 5.781 9.055 8.335 1.00 0.00 O ATOM 452 CB ARG A 33 2.607 9.899 8.153 1.00 0.00 C ATOM 453 CG ARG A 33 2.310 9.717 9.633 1.00 0.00 C ATOM 454 CD ARG A 33 1.472 10.863 10.178 1.00 0.00 C ATOM 455 NE ARG A 33 1.409 10.849 11.637 1.00 0.00 N ATOM 456 CZ ARG A 33 2.346 11.375 12.419 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.412 11.954 11.883 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.218 11.323 13.738 1.00 0.00 N ATOM 0 H ARG A 33 1.750 7.689 7.472 1.00 0.00 H new ATOM 0 HA ARG A 33 3.922 9.162 6.622 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.074 10.872 8.002 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.667 9.907 7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.784 8.775 9.786 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.246 9.653 10.188 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.892 11.811 9.842 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.463 10.800 9.771 1.00 0.00 H new ATOM 0 HE ARG A 33 0.601 10.411 12.080 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.514 11.996 10.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.130 12.357 12.485 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.399 10.879 14.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.938 11.727 14.337 1.00 0.00 H new ATOM 472 N ILE A 34 4.418 7.739 9.551 1.00 0.00 N ATOM 473 CA ILE A 34 5.440 7.401 10.532 1.00 0.00 C ATOM 474 C ILE A 34 6.683 6.830 9.858 1.00 0.00 C ATOM 475 O ILE A 34 7.762 6.793 10.449 1.00 0.00 O ATOM 476 CB ILE A 34 4.917 6.384 11.563 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.819 4.992 10.935 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.563 6.824 12.101 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.381 3.920 11.907 1.00 0.00 C ATOM 0 H ILE A 34 3.509 7.309 9.724 1.00 0.00 H new ATOM 0 HA ILE A 34 5.701 8.326 11.046 1.00 0.00 H new ATOM 0 HB ILE A 34 5.620 6.338 12.395 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.115 5.026 10.103 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.790 4.720 10.520 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.206 6.095 12.829 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.661 7.798 12.581 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.850 6.895 11.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.334 2.960 11.393 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.097 3.858 12.727 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.396 4.168 12.303 1.00 0.00 H new ATOM 491 N HIS A 35 6.524 6.386 8.615 1.00 0.00 N ATOM 492 CA HIS A 35 7.633 5.819 7.857 1.00 0.00 C ATOM 493 C HIS A 35 8.269 6.872 6.954 1.00 0.00 C ATOM 494 O HIS A 35 9.475 6.846 6.709 1.00 0.00 O ATOM 495 CB HIS A 35 7.153 4.634 7.019 1.00 0.00 C ATOM 496 CG HIS A 35 6.510 3.550 7.828 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.102 2.987 8.939 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.318 2.926 7.683 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.303 2.063 9.441 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.213 2.006 8.697 1.00 0.00 N ATOM 0 H HIS A 35 5.637 6.408 8.111 1.00 0.00 H new ATOM 0 HA HIS A 35 8.385 5.472 8.566 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.442 4.991 6.274 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.001 4.216 6.476 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.015 3.244 9.315 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.585 3.116 6.913 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.506 1.457 10.312 1.00 0.00 H new ATOM 508 N ARG A 36 7.450 7.795 6.462 1.00 0.00 N ATOM 509 CA ARG A 36 7.932 8.855 5.584 1.00 0.00 C ATOM 510 C ARG A 36 8.542 9.995 6.394 1.00 0.00 C ATOM 511 O ARG A 36 7.881 10.994 6.674 1.00 0.00 O ATOM 512 CB ARG A 36 6.790 9.386 4.716 1.00 0.00 C ATOM 513 CG ARG A 36 6.430 8.470 3.557 1.00 0.00 C ATOM 514 CD ARG A 36 5.399 9.110 2.641 1.00 0.00 C ATOM 515 NE ARG A 36 5.910 10.322 2.005 1.00 0.00 N ATOM 516 CZ ARG A 36 5.845 11.527 2.562 1.00 0.00 C ATOM 517 NH1 ARG A 36 5.295 11.679 3.759 1.00 0.00 N ATOM 518 NH2 ARG A 36 6.332 12.582 1.921 1.00 0.00 N ATOM 0 H ARG A 36 6.449 7.831 6.656 1.00 0.00 H new ATOM 0 HA ARG A 36 8.704 8.436 4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.908 9.532 5.340 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.068 10.364 4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.328 8.233 2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.040 7.528 3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.102 8.395 1.873 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.504 9.351 3.215 1.00 0.00 H new ATOM 0 HE ARG A 36 6.340 10.239 1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.921 10.870 4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.246 12.605 4.184 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.756 12.468 1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.282 13.507 2.349 1.00 0.00 H new ATOM 532 N GLY A 37 9.808 9.838 6.767 1.00 0.00 N ATOM 533 CA GLY A 37 10.486 10.861 7.542 1.00 0.00 C ATOM 534 C GLY A 37 11.637 11.494 6.785 1.00 0.00 C ATOM 535 O GLY A 37 11.974 11.063 5.682 1.00 0.00 O ATOM 0 H GLY A 37 10.377 9.020 6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.771 11.634 7.822 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.861 10.423 8.467 1.00 0.00 H new ATOM 539 N GLU A 38 12.240 12.520 7.377 1.00 0.00 N ATOM 540 CA GLU A 38 13.358 13.214 6.748 1.00 0.00 C ATOM 541 C GLU A 38 14.249 12.235 5.989 1.00 0.00 C ATOM 542 O GLU A 38 14.501 12.404 4.796 1.00 0.00 O ATOM 543 CB GLU A 38 14.182 13.958 7.802 1.00 0.00 C ATOM 544 CG GLU A 38 14.916 15.171 7.255 1.00 0.00 C ATOM 545 CD GLU A 38 13.993 16.136 6.537 1.00 0.00 C ATOM 546 OE1 GLU A 38 12.858 16.340 7.015 1.00 0.00 O ATOM 547 OE2 GLU A 38 14.407 16.689 5.496 1.00 0.00 O ATOM 0 H GLU A 38 11.974 12.889 8.290 1.00 0.00 H new ATOM 0 HA GLU A 38 12.952 13.934 6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.522 14.276 8.609 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.907 13.270 8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.413 15.691 8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.695 14.840 6.568 1.00 0.00 H new ATOM 554 N LYS A 39 14.723 11.210 6.689 1.00 0.00 N ATOM 555 CA LYS A 39 15.585 10.203 6.083 1.00 0.00 C ATOM 556 C LYS A 39 15.311 8.824 6.676 1.00 0.00 C ATOM 557 O LYS A 39 14.923 8.687 7.836 1.00 0.00 O ATOM 558 CB LYS A 39 17.057 10.572 6.284 1.00 0.00 C ATOM 559 CG LYS A 39 17.435 11.913 5.680 1.00 0.00 C ATOM 560 CD LYS A 39 18.671 12.496 6.345 1.00 0.00 C ATOM 561 CE LYS A 39 19.946 11.877 5.791 1.00 0.00 C ATOM 562 NZ LYS A 39 20.097 10.455 6.206 1.00 0.00 N ATOM 0 H LYS A 39 14.524 11.055 7.677 1.00 0.00 H new ATOM 0 HA LYS A 39 15.368 10.171 5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.276 10.589 7.352 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.681 9.795 5.843 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.618 11.793 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.602 12.608 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.693 13.575 6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.621 12.327 7.421 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.937 11.939 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.807 12.449 6.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.100 10.252 6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.544 10.285 7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.752 9.833 5.447 1.00 0.00 H new ATOM 576 N PRO A 40 15.517 7.778 5.862 1.00 0.00 N ATOM 577 CA PRO A 40 15.300 6.391 6.286 1.00 0.00 C ATOM 578 C PRO A 40 16.334 5.928 7.306 1.00 0.00 C ATOM 579 O PRO A 40 17.321 6.618 7.561 1.00 0.00 O ATOM 580 CB PRO A 40 15.439 5.597 4.985 1.00 0.00 C ATOM 581 CG PRO A 40 16.305 6.442 4.116 1.00 0.00 C ATOM 582 CD PRO A 40 15.979 7.867 4.467 1.00 0.00 C ATOM 0 HA PRO A 40 14.337 6.262 6.780 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.890 4.621 5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.468 5.420 4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.360 6.229 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.110 6.245 3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.852 8.514 4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.208 8.275 3.814 1.00 0.00 H new ATOM 590 N SER A 41 16.102 4.755 7.886 1.00 0.00 N ATOM 591 CA SER A 41 17.013 4.201 8.882 1.00 0.00 C ATOM 592 C SER A 41 17.798 3.027 8.305 1.00 0.00 C ATOM 593 O SER A 41 17.262 2.217 7.550 1.00 0.00 O ATOM 594 CB SER A 41 16.236 3.750 10.120 1.00 0.00 C ATOM 595 OG SER A 41 15.595 4.848 10.747 1.00 0.00 O ATOM 0 H SER A 41 15.291 4.170 7.684 1.00 0.00 H new ATOM 0 HA SER A 41 17.717 4.982 9.169 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.493 3.005 9.836 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.915 3.270 10.825 1.00 0.00 H new ATOM 0 HG SER A 41 15.104 4.534 11.535 1.00 0.00 H new ATOM 601 N GLY A 42 19.075 2.942 8.667 1.00 0.00 N ATOM 602 CA GLY A 42 19.915 1.864 8.178 1.00 0.00 C ATOM 603 C GLY A 42 19.614 0.541 8.853 1.00 0.00 C ATOM 604 O GLY A 42 18.773 0.454 9.749 1.00 0.00 O ATOM 0 H GLY A 42 19.543 3.600 9.290 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.776 1.759 7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.962 2.121 8.341 1.00 0.00 H new ATOM 608 N PRO A 43 20.310 -0.520 8.421 1.00 0.00 N ATOM 609 CA PRO A 43 20.129 -1.865 8.976 1.00 0.00 C ATOM 610 C PRO A 43 20.654 -1.979 10.403 1.00 0.00 C ATOM 611 O PRO A 43 21.861 -1.921 10.636 1.00 0.00 O ATOM 612 CB PRO A 43 20.947 -2.751 8.033 1.00 0.00 C ATOM 613 CG PRO A 43 21.978 -1.842 7.458 1.00 0.00 C ATOM 614 CD PRO A 43 21.328 -0.490 7.357 1.00 0.00 C ATOM 0 HA PRO A 43 19.077 -2.142 9.038 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.406 -3.582 8.569 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.320 -3.183 7.253 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.862 -1.803 8.094 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.305 -2.192 6.479 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.047 0.314 7.512 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.880 -0.332 6.376 1.00 0.00 H new ATOM 622 N SER A 44 19.740 -2.141 11.354 1.00 0.00 N ATOM 623 CA SER A 44 20.111 -2.260 12.759 1.00 0.00 C ATOM 624 C SER A 44 19.813 -3.661 13.283 1.00 0.00 C ATOM 625 O SER A 44 19.109 -4.440 12.640 1.00 0.00 O ATOM 626 CB SER A 44 19.363 -1.220 13.595 1.00 0.00 C ATOM 627 OG SER A 44 19.913 0.073 13.414 1.00 0.00 O ATOM 0 H SER A 44 18.737 -2.193 11.177 1.00 0.00 H new ATOM 0 HA SER A 44 21.183 -2.081 12.843 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.310 -1.213 13.314 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.410 -1.494 14.649 1.00 0.00 H new ATOM 0 HG SER A 44 19.416 0.719 13.958 1.00 0.00 H new ATOM 633 N SER A 45 20.356 -3.975 14.455 1.00 0.00 N ATOM 634 CA SER A 45 20.152 -5.284 15.065 1.00 0.00 C ATOM 635 C SER A 45 18.993 -5.247 16.056 1.00 0.00 C ATOM 636 O SER A 45 19.072 -5.818 17.143 1.00 0.00 O ATOM 637 CB SER A 45 21.428 -5.745 15.773 1.00 0.00 C ATOM 638 OG SER A 45 21.909 -4.747 16.657 1.00 0.00 O ATOM 0 H SER A 45 20.940 -3.341 15.001 1.00 0.00 H new ATOM 0 HA SER A 45 19.908 -5.992 14.273 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.229 -6.662 16.328 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.193 -5.980 15.033 1.00 0.00 H new ATOM 0 HG SER A 45 22.724 -5.066 17.098 1.00 0.00 H new ATOM 644 N GLY A 46 17.915 -4.569 15.672 1.00 0.00 N ATOM 645 CA GLY A 46 16.754 -4.469 16.537 1.00 0.00 C ATOM 646 C GLY A 46 17.037 -3.675 17.797 1.00 0.00 C ATOM 647 O GLY A 46 17.861 -2.762 17.758 1.00 0.00 O ATOM 0 H GLY A 46 17.825 -4.087 14.777 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.937 -3.998 15.990 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.420 -5.470 16.809 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.503 1.050 8.866 1.00 0.00 ZN