USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.372 F(o=-0.98,f=-0.37) 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 24 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00165) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -140:sc= -2.96 (180deg=-6.06!) USER MOD Single : A 32 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.033) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.735 -13.810 -12.586 1.00 0.00 N ATOM 2 CA GLY A 1 6.897 -14.870 -12.056 1.00 0.00 C ATOM 3 C GLY A 1 5.609 -14.344 -11.455 1.00 0.00 C ATOM 4 O GLY A 1 5.623 -13.398 -10.668 1.00 0.00 O ATOM 0 H1 GLY A 1 8.603 -14.221 -12.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.219 -13.299 -13.331 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.984 -13.150 -11.822 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.661 -15.575 -12.853 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.451 -15.421 -11.296 1.00 0.00 H new ATOM 8 N SER A 2 4.490 -14.958 -11.828 1.00 0.00 N ATOM 9 CA SER A 2 3.186 -14.543 -11.325 1.00 0.00 C ATOM 10 C SER A 2 3.289 -14.059 -9.882 1.00 0.00 C ATOM 11 O SER A 2 4.078 -14.583 -9.095 1.00 0.00 O ATOM 12 CB SER A 2 2.188 -15.699 -11.418 1.00 0.00 C ATOM 13 OG SER A 2 1.954 -16.064 -12.767 1.00 0.00 O ATOM 0 H SER A 2 4.461 -15.745 -12.477 1.00 0.00 H new ATOM 0 HA SER A 2 2.832 -13.717 -11.942 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.570 -16.558 -10.867 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.248 -15.411 -10.948 1.00 0.00 H new ATOM 0 HG SER A 2 1.314 -16.806 -12.799 1.00 0.00 H new ATOM 19 N SER A 3 2.486 -13.056 -9.541 1.00 0.00 N ATOM 20 CA SER A 3 2.489 -12.499 -8.194 1.00 0.00 C ATOM 21 C SER A 3 1.079 -12.476 -7.613 1.00 0.00 C ATOM 22 O SER A 3 0.105 -12.238 -8.326 1.00 0.00 O ATOM 23 CB SER A 3 3.071 -11.084 -8.206 1.00 0.00 C ATOM 24 OG SER A 3 3.388 -10.651 -6.894 1.00 0.00 O ATOM 0 H SER A 3 1.825 -12.613 -10.179 1.00 0.00 H new ATOM 0 HA SER A 3 3.112 -13.135 -7.565 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.967 -11.061 -8.826 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.355 -10.397 -8.656 1.00 0.00 H new ATOM 0 HG SER A 3 3.760 -9.745 -6.929 1.00 0.00 H new ATOM 30 N GLY A 4 0.978 -12.724 -6.311 1.00 0.00 N ATOM 31 CA GLY A 4 -0.317 -12.728 -5.654 1.00 0.00 C ATOM 32 C GLY A 4 -0.639 -14.064 -5.016 1.00 0.00 C ATOM 33 O GLY A 4 -0.807 -15.067 -5.710 1.00 0.00 O ATOM 0 H GLY A 4 1.769 -12.922 -5.699 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.336 -11.950 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.091 -12.480 -6.381 1.00 0.00 H new ATOM 37 N SER A 5 -0.725 -14.079 -3.689 1.00 0.00 N ATOM 38 CA SER A 5 -1.024 -15.304 -2.957 1.00 0.00 C ATOM 39 C SER A 5 -2.127 -15.067 -1.930 1.00 0.00 C ATOM 40 O SER A 5 -2.048 -15.542 -0.797 1.00 0.00 O ATOM 41 CB SER A 5 0.234 -15.826 -2.259 1.00 0.00 C ATOM 42 OG SER A 5 1.272 -16.069 -3.193 1.00 0.00 O ATOM 0 H SER A 5 -0.592 -13.257 -3.100 1.00 0.00 H new ATOM 0 HA SER A 5 -1.371 -16.050 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.570 -15.101 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.001 -16.746 -1.722 1.00 0.00 H new ATOM 0 HG SER A 5 2.065 -16.400 -2.722 1.00 0.00 H new ATOM 48 N SER A 6 -3.156 -14.330 -2.336 1.00 0.00 N ATOM 49 CA SER A 6 -4.274 -14.026 -1.451 1.00 0.00 C ATOM 50 C SER A 6 -5.194 -15.234 -1.304 1.00 0.00 C ATOM 51 O SER A 6 -5.792 -15.695 -2.275 1.00 0.00 O ATOM 52 CB SER A 6 -5.065 -12.830 -1.986 1.00 0.00 C ATOM 53 OG SER A 6 -5.960 -12.331 -1.007 1.00 0.00 O ATOM 0 H SER A 6 -3.238 -13.933 -3.272 1.00 0.00 H new ATOM 0 HA SER A 6 -3.871 -13.776 -0.469 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.377 -12.041 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.622 -13.127 -2.875 1.00 0.00 H new ATOM 0 HG SER A 6 -6.452 -11.566 -1.373 1.00 0.00 H new ATOM 59 N GLY A 7 -5.303 -15.742 -0.080 1.00 0.00 N ATOM 60 CA GLY A 7 -6.151 -16.892 0.174 1.00 0.00 C ATOM 61 C GLY A 7 -7.559 -16.497 0.572 1.00 0.00 C ATOM 62 O GLY A 7 -8.442 -16.373 -0.278 1.00 0.00 O ATOM 0 H GLY A 7 -4.819 -15.377 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.191 -17.515 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.709 -17.498 0.965 1.00 0.00 H new ATOM 66 N THR A 8 -7.772 -16.299 1.869 1.00 0.00 N ATOM 67 CA THR A 8 -9.083 -15.919 2.379 1.00 0.00 C ATOM 68 C THR A 8 -9.071 -14.494 2.922 1.00 0.00 C ATOM 69 O THR A 8 -9.931 -13.683 2.583 1.00 0.00 O ATOM 70 CB THR A 8 -9.552 -16.875 3.492 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.626 -18.214 2.989 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.912 -16.455 4.030 1.00 0.00 C ATOM 0 H THR A 8 -7.053 -16.396 2.586 1.00 0.00 H new ATOM 0 HA THR A 8 -9.777 -15.980 1.541 1.00 0.00 H new ATOM 0 HB THR A 8 -8.828 -16.832 4.306 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.923 -18.816 3.703 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.222 -17.145 4.815 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.846 -15.447 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.644 -16.472 3.222 1.00 0.00 H new ATOM 80 N GLY A 9 -8.087 -14.195 3.765 1.00 0.00 N ATOM 81 CA GLY A 9 -7.980 -12.867 4.340 1.00 0.00 C ATOM 82 C GLY A 9 -7.188 -11.918 3.464 1.00 0.00 C ATOM 83 O GLY A 9 -7.310 -11.945 2.240 1.00 0.00 O ATOM 0 H GLY A 9 -7.362 -14.849 4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.979 -12.462 4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.505 -12.935 5.319 1.00 0.00 H new ATOM 87 N GLU A 10 -6.374 -11.075 4.092 1.00 0.00 N ATOM 88 CA GLU A 10 -5.560 -10.111 3.360 1.00 0.00 C ATOM 89 C GLU A 10 -6.436 -9.188 2.518 1.00 0.00 C ATOM 90 O GLU A 10 -6.153 -8.945 1.345 1.00 0.00 O ATOM 91 CB GLU A 10 -4.555 -10.836 2.463 1.00 0.00 C ATOM 92 CG GLU A 10 -3.368 -9.977 2.060 1.00 0.00 C ATOM 93 CD GLU A 10 -2.474 -10.657 1.041 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.991 -11.475 0.252 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.259 -10.372 1.033 1.00 0.00 O ATOM 0 H GLU A 10 -6.261 -11.040 5.105 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.017 -9.506 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.191 -11.723 2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.066 -11.180 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.730 -9.034 1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.782 -9.734 2.947 1.00 0.00 H new ATOM 102 N ARG A 11 -7.502 -8.677 3.126 1.00 0.00 N ATOM 103 CA ARG A 11 -8.421 -7.782 2.432 1.00 0.00 C ATOM 104 C ARG A 11 -8.266 -6.349 2.933 1.00 0.00 C ATOM 105 O ARG A 11 -8.349 -5.397 2.157 1.00 0.00 O ATOM 106 CB ARG A 11 -9.865 -8.249 2.627 1.00 0.00 C ATOM 107 CG ARG A 11 -10.880 -7.430 1.847 1.00 0.00 C ATOM 108 CD ARG A 11 -12.265 -8.054 1.908 1.00 0.00 C ATOM 109 NE ARG A 11 -13.288 -7.174 1.349 1.00 0.00 N ATOM 110 CZ ARG A 11 -14.589 -7.437 1.395 1.00 0.00 C ATOM 111 NH1 ARG A 11 -15.024 -8.549 1.972 1.00 0.00 N ATOM 112 NH2 ARG A 11 -15.458 -6.586 0.865 1.00 0.00 N ATOM 0 H ARG A 11 -7.750 -8.867 4.097 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.179 -7.805 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.944 -9.293 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.112 -8.204 3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.918 -6.417 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.562 -7.349 0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.262 -8.998 1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.513 -8.285 2.944 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.987 -6.310 0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.359 -9.205 2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.024 -8.749 2.006 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.127 -5.729 0.422 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.457 -6.789 0.901 1.00 0.00 H new ATOM 126 N HIS A 12 -8.042 -6.204 4.236 1.00 0.00 N ATOM 127 CA HIS A 12 -7.875 -4.888 4.840 1.00 0.00 C ATOM 128 C HIS A 12 -6.507 -4.303 4.502 1.00 0.00 C ATOM 129 O HIS A 12 -5.477 -4.939 4.727 1.00 0.00 O ATOM 130 CB HIS A 12 -8.045 -4.975 6.358 1.00 0.00 C ATOM 131 CG HIS A 12 -7.527 -6.252 6.945 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.307 -6.833 6.865 1.00 0.00 N flip ATOM 133 CD2 HIS A 12 -8.299 -7.090 7.722 1.00 0.00 C flip ATOM 134 CE1 HIS A 12 -6.364 -7.999 7.588 1.00 0.00 C flip ATOM 135 NE2 HIS A 12 -7.576 -8.130 8.095 1.00 0.00 N flip ATOM 0 H HIS A 12 -7.972 -6.982 4.892 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.642 -4.229 4.433 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.528 -4.135 6.822 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.102 -4.874 6.604 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -5.497 -6.472 6.362 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.333 -6.922 7.984 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.550 -8.696 7.720 1.00 0.00 H new ATOM 143 N TYR A 13 -6.505 -3.091 3.960 1.00 0.00 N ATOM 144 CA TYR A 13 -5.263 -2.422 3.588 1.00 0.00 C ATOM 145 C TYR A 13 -4.156 -2.731 4.591 1.00 0.00 C ATOM 146 O TYR A 13 -4.283 -2.439 5.780 1.00 0.00 O ATOM 147 CB TYR A 13 -5.480 -0.911 3.500 1.00 0.00 C ATOM 148 CG TYR A 13 -6.719 -0.521 2.725 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.969 -0.522 3.329 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.637 -0.150 1.388 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.104 -0.167 2.625 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.766 0.207 0.676 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.997 0.197 1.298 1.00 0.00 C ATOM 154 OH TYR A 13 -10.124 0.552 0.594 1.00 0.00 O ATOM 0 H TYR A 13 -7.349 -2.551 3.768 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.957 -2.796 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.549 -0.503 4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.609 -0.454 3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.056 -0.805 4.368 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.675 -0.141 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.069 -0.174 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.685 0.492 -0.362 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.876 0.782 -0.326 1.00 0.00 H new ATOM 164 N GLU A 14 -3.071 -3.323 4.102 1.00 0.00 N ATOM 165 CA GLU A 14 -1.941 -3.671 4.955 1.00 0.00 C ATOM 166 C GLU A 14 -0.758 -2.742 4.698 1.00 0.00 C ATOM 167 O GLU A 14 -0.577 -2.242 3.588 1.00 0.00 O ATOM 168 CB GLU A 14 -1.524 -5.124 4.719 1.00 0.00 C ATOM 169 CG GLU A 14 -2.556 -6.137 5.184 1.00 0.00 C ATOM 170 CD GLU A 14 -3.555 -6.493 4.100 1.00 0.00 C ATOM 171 OE1 GLU A 14 -3.418 -5.974 2.973 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.474 -7.292 4.379 1.00 0.00 O ATOM 0 H GLU A 14 -2.951 -3.571 3.120 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.253 -3.554 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.337 -5.271 3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.584 -5.312 5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.047 -7.042 5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.089 -5.737 6.047 1.00 0.00 H new ATOM 179 N CYS A 15 0.045 -2.516 5.733 1.00 0.00 N ATOM 180 CA CYS A 15 1.210 -1.647 5.621 1.00 0.00 C ATOM 181 C CYS A 15 2.425 -2.427 5.128 1.00 0.00 C ATOM 182 O CYS A 15 2.775 -3.468 5.684 1.00 0.00 O ATOM 183 CB CYS A 15 1.520 -1.000 6.972 1.00 0.00 C ATOM 184 SG CYS A 15 2.910 0.177 6.931 1.00 0.00 S ATOM 0 H CYS A 15 -0.090 -2.923 6.659 1.00 0.00 H new ATOM 0 HA CYS A 15 0.982 -0.867 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.629 -0.482 7.328 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.743 -1.784 7.696 1.00 0.00 H new ATOM 189 N SER A 16 3.064 -1.916 4.080 1.00 0.00 N ATOM 190 CA SER A 16 4.237 -2.566 3.509 1.00 0.00 C ATOM 191 C SER A 16 5.518 -2.027 4.139 1.00 0.00 C ATOM 192 O SER A 16 6.591 -2.091 3.540 1.00 0.00 O ATOM 193 CB SER A 16 4.275 -2.359 1.993 1.00 0.00 C ATOM 194 OG SER A 16 3.393 -3.252 1.335 1.00 0.00 O ATOM 0 H SER A 16 2.789 -1.054 3.610 1.00 0.00 H new ATOM 0 HA SER A 16 4.169 -3.633 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.001 -1.331 1.756 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.291 -2.510 1.627 1.00 0.00 H new ATOM 0 HG SER A 16 3.434 -3.099 0.368 1.00 0.00 H new ATOM 200 N GLU A 17 5.395 -1.496 5.351 1.00 0.00 N ATOM 201 CA GLU A 17 6.542 -0.944 6.062 1.00 0.00 C ATOM 202 C GLU A 17 6.839 -1.750 7.324 1.00 0.00 C ATOM 203 O GLU A 17 7.986 -2.113 7.587 1.00 0.00 O ATOM 204 CB GLU A 17 6.288 0.520 6.427 1.00 0.00 C ATOM 205 CG GLU A 17 5.889 1.382 5.242 1.00 0.00 C ATOM 206 CD GLU A 17 7.086 1.884 4.456 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.952 1.056 4.104 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.155 3.102 4.193 1.00 0.00 O ATOM 0 H GLU A 17 4.514 -1.436 5.861 1.00 0.00 H new ATOM 0 HA GLU A 17 7.408 -1.001 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.502 0.567 7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.189 0.934 6.880 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.240 0.807 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.308 2.234 5.596 1.00 0.00 H new ATOM 215 N CYS A 18 5.798 -2.026 8.101 1.00 0.00 N ATOM 216 CA CYS A 18 5.945 -2.787 9.336 1.00 0.00 C ATOM 217 C CYS A 18 5.044 -4.019 9.326 1.00 0.00 C ATOM 218 O CYS A 18 5.417 -5.078 9.827 1.00 0.00 O ATOM 219 CB CYS A 18 5.613 -1.909 10.544 1.00 0.00 C ATOM 220 SG CYS A 18 3.943 -1.184 10.500 1.00 0.00 S ATOM 0 H CYS A 18 4.842 -1.734 7.897 1.00 0.00 H new ATOM 0 HA CYS A 18 6.981 -3.116 9.409 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.715 -2.504 11.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.345 -1.104 10.607 1.00 0.00 H new ATOM 225 N GLY A 19 3.854 -3.870 8.751 1.00 0.00 N ATOM 226 CA GLY A 19 2.918 -4.978 8.686 1.00 0.00 C ATOM 227 C GLY A 19 1.604 -4.667 9.374 1.00 0.00 C ATOM 228 O GLY A 19 0.806 -5.566 9.641 1.00 0.00 O ATOM 0 H GLY A 19 3.522 -3.003 8.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.728 -5.228 7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.367 -5.857 9.148 1.00 0.00 H new ATOM 232 N LYS A 20 1.377 -3.390 9.665 1.00 0.00 N ATOM 233 CA LYS A 20 0.151 -2.962 10.327 1.00 0.00 C ATOM 234 C LYS A 20 -1.031 -3.004 9.364 1.00 0.00 C ATOM 235 O LYS A 20 -0.914 -2.602 8.206 1.00 0.00 O ATOM 236 CB LYS A 20 0.317 -1.548 10.887 1.00 0.00 C ATOM 237 CG LYS A 20 -0.684 -1.204 11.977 1.00 0.00 C ATOM 238 CD LYS A 20 -0.260 0.032 12.754 1.00 0.00 C ATOM 239 CE LYS A 20 -1.169 0.279 13.948 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.788 -0.560 15.118 1.00 0.00 N ATOM 0 H LYS A 20 2.027 -2.633 9.452 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.048 -3.650 11.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.326 -1.440 11.285 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.217 -0.830 10.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.665 -1.036 11.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.784 -2.048 12.660 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.768 -0.087 13.097 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.278 0.901 12.096 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.125 1.332 14.226 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.201 0.066 13.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.431 -0.362 15.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.854 -1.565 14.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.188 -0.339 15.401 1.00 0.00 H new ATOM 254 N ALA A 21 -2.168 -3.490 9.850 1.00 0.00 N ATOM 255 CA ALA A 21 -3.372 -3.580 9.033 1.00 0.00 C ATOM 256 C ALA A 21 -4.438 -2.603 9.517 1.00 0.00 C ATOM 257 O ALA A 21 -4.598 -2.388 10.718 1.00 0.00 O ATOM 258 CB ALA A 21 -3.912 -5.002 9.044 1.00 0.00 C ATOM 0 H ALA A 21 -2.281 -3.828 10.806 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.108 -3.311 8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.811 -5.055 8.430 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.159 -5.680 8.643 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.154 -5.292 10.067 1.00 0.00 H new ATOM 264 N PHE A 22 -5.165 -2.013 8.573 1.00 0.00 N ATOM 265 CA PHE A 22 -6.216 -1.057 8.904 1.00 0.00 C ATOM 266 C PHE A 22 -7.476 -1.331 8.088 1.00 0.00 C ATOM 267 O PHE A 22 -7.423 -1.437 6.862 1.00 0.00 O ATOM 268 CB PHE A 22 -5.731 0.372 8.652 1.00 0.00 C ATOM 269 CG PHE A 22 -4.294 0.593 9.027 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.279 -0.066 8.351 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.957 1.459 10.055 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.956 0.135 8.694 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.635 1.664 10.402 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.633 1.002 9.720 1.00 0.00 C ATOM 0 H PHE A 22 -5.046 -2.180 7.574 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.458 -1.170 9.961 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.864 0.611 7.597 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.356 1.064 9.217 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.525 -0.744 7.547 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.736 1.980 10.591 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.174 -0.385 8.160 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.386 2.341 11.206 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.599 1.162 9.988 1.00 0.00 H new ATOM 284 N ILE A 23 -8.606 -1.443 8.777 1.00 0.00 N ATOM 285 CA ILE A 23 -9.880 -1.703 8.117 1.00 0.00 C ATOM 286 C ILE A 23 -10.145 -0.685 7.013 1.00 0.00 C ATOM 287 O ILE A 23 -10.726 -1.013 5.979 1.00 0.00 O ATOM 288 CB ILE A 23 -11.049 -1.675 9.118 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.386 -1.686 8.375 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.947 -0.452 10.018 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.551 -2.129 9.232 1.00 0.00 C ATOM 0 H ILE A 23 -8.666 -1.358 9.792 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.811 -2.699 7.680 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.994 -2.567 9.742 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.587 -0.686 7.992 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.308 -2.348 7.513 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.781 -0.446 10.720 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.008 -0.484 10.570 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.979 0.452 9.409 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.466 -2.112 8.639 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.372 -3.141 9.594 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.656 -1.453 10.081 1.00 0.00 H new ATOM 303 N GLN A 24 -9.715 0.552 7.241 1.00 0.00 N ATOM 304 CA GLN A 24 -9.905 1.619 6.265 1.00 0.00 C ATOM 305 C GLN A 24 -8.594 1.954 5.562 1.00 0.00 C ATOM 306 O GLN A 24 -7.516 1.582 6.026 1.00 0.00 O ATOM 307 CB GLN A 24 -10.466 2.868 6.947 1.00 0.00 C ATOM 308 CG GLN A 24 -11.758 2.618 7.707 1.00 0.00 C ATOM 309 CD GLN A 24 -12.987 2.745 6.828 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.232 3.794 6.232 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.766 1.673 6.742 1.00 0.00 N ATOM 0 H GLN A 24 -9.233 0.840 8.093 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.618 1.271 5.517 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.719 3.262 7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.640 3.636 6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.730 1.620 8.144 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.832 3.326 8.533 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.524 0.824 7.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.606 1.698 6.164 1.00 0.00 H new ATOM 320 N LYS A 25 -8.694 2.657 4.440 1.00 0.00 N ATOM 321 CA LYS A 25 -7.516 3.044 3.671 1.00 0.00 C ATOM 322 C LYS A 25 -6.942 4.362 4.182 1.00 0.00 C ATOM 323 O LYS A 25 -5.740 4.606 4.082 1.00 0.00 O ATOM 324 CB LYS A 25 -7.868 3.169 2.187 1.00 0.00 C ATOM 325 CG LYS A 25 -6.709 2.853 1.258 1.00 0.00 C ATOM 326 CD LYS A 25 -5.874 4.089 0.967 1.00 0.00 C ATOM 327 CE LYS A 25 -4.717 3.773 0.032 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.630 3.030 0.727 1.00 0.00 N ATOM 0 H LYS A 25 -9.579 2.971 4.042 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.761 2.267 3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.697 2.498 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.215 4.183 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.080 2.085 1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.092 2.443 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.504 4.858 0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.487 4.496 1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.080 3.182 -0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.318 4.701 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.853 2.848 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.277 3.597 1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.000 2.125 1.082 1.00 0.00 H new ATOM 342 N SER A 26 -7.810 5.207 4.729 1.00 0.00 N ATOM 343 CA SER A 26 -7.389 6.502 5.253 1.00 0.00 C ATOM 344 C SER A 26 -6.550 6.330 6.515 1.00 0.00 C ATOM 345 O SER A 26 -5.520 6.984 6.684 1.00 0.00 O ATOM 346 CB SER A 26 -8.609 7.375 5.553 1.00 0.00 C ATOM 347 OG SER A 26 -9.232 7.810 4.356 1.00 0.00 O ATOM 0 H SER A 26 -8.808 5.019 4.821 1.00 0.00 H new ATOM 0 HA SER A 26 -6.778 6.992 4.495 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.323 6.813 6.155 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.305 8.239 6.143 1.00 0.00 H new ATOM 0 HG SER A 26 -10.010 8.365 4.575 1.00 0.00 H new ATOM 353 N THR A 27 -6.998 5.446 7.401 1.00 0.00 N ATOM 354 CA THR A 27 -6.290 5.188 8.648 1.00 0.00 C ATOM 355 C THR A 27 -4.852 4.757 8.386 1.00 0.00 C ATOM 356 O THR A 27 -3.961 5.004 9.200 1.00 0.00 O ATOM 357 CB THR A 27 -6.996 4.100 9.480 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.377 4.436 9.656 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.330 3.940 10.838 1.00 0.00 C ATOM 0 H THR A 27 -7.848 4.897 7.278 1.00 0.00 H new ATOM 0 HA THR A 27 -6.289 6.122 9.209 1.00 0.00 H new ATOM 0 HB THR A 27 -6.919 3.155 8.942 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.819 3.739 10.184 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.846 3.167 11.407 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.287 3.655 10.700 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.379 4.884 11.381 1.00 0.00 H new ATOM 367 N LEU A 28 -4.631 4.114 7.245 1.00 0.00 N ATOM 368 CA LEU A 28 -3.298 3.649 6.874 1.00 0.00 C ATOM 369 C LEU A 28 -2.461 4.792 6.308 1.00 0.00 C ATOM 370 O LEU A 28 -1.292 4.952 6.660 1.00 0.00 O ATOM 371 CB LEU A 28 -3.398 2.519 5.849 1.00 0.00 C ATOM 372 CG LEU A 28 -2.179 2.322 4.947 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.992 1.820 5.754 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.503 1.356 3.816 1.00 0.00 C ATOM 0 H LEU A 28 -5.357 3.902 6.560 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.807 3.274 7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.585 1.587 6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.267 2.704 5.217 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.915 3.286 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.134 1.686 5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.745 2.547 6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.245 0.867 6.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.624 1.228 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.794 0.392 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.323 1.756 3.220 1.00 0.00 H new ATOM 386 N SER A 29 -3.068 5.585 5.431 1.00 0.00 N ATOM 387 CA SER A 29 -2.378 6.713 4.815 1.00 0.00 C ATOM 388 C SER A 29 -1.832 7.662 5.877 1.00 0.00 C ATOM 389 O SER A 29 -0.815 8.323 5.670 1.00 0.00 O ATOM 390 CB SER A 29 -3.324 7.467 3.879 1.00 0.00 C ATOM 391 OG SER A 29 -2.601 8.224 2.925 1.00 0.00 O ATOM 0 H SER A 29 -4.036 5.468 5.131 1.00 0.00 H new ATOM 0 HA SER A 29 -1.541 6.323 4.237 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.976 6.759 3.368 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.966 8.128 4.461 1.00 0.00 H new ATOM 0 HG SER A 29 -3.228 8.695 2.338 1.00 0.00 H new ATOM 397 N MET A 30 -2.516 7.722 7.015 1.00 0.00 N ATOM 398 CA MET A 30 -2.099 8.589 8.112 1.00 0.00 C ATOM 399 C MET A 30 -0.933 7.974 8.878 1.00 0.00 C ATOM 400 O MET A 30 -0.173 8.678 9.544 1.00 0.00 O ATOM 401 CB MET A 30 -3.270 8.845 9.061 1.00 0.00 C ATOM 402 CG MET A 30 -3.825 7.580 9.697 1.00 0.00 C ATOM 403 SD MET A 30 -4.666 7.900 11.260 1.00 0.00 S ATOM 404 CE MET A 30 -4.457 6.323 12.085 1.00 0.00 C ATOM 0 H MET A 30 -3.361 7.181 7.202 1.00 0.00 H new ATOM 0 HA MET A 30 -1.771 9.538 7.688 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.947 9.526 9.848 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.068 9.347 8.513 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.521 7.105 9.005 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.011 6.875 9.865 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.374 6.066 12.615 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.236 5.552 11.346 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.633 6.391 12.796 1.00 0.00 H new ATOM 414 N HIS A 31 -0.796 6.655 8.780 1.00 0.00 N ATOM 415 CA HIS A 31 0.279 5.945 9.465 1.00 0.00 C ATOM 416 C HIS A 31 1.538 5.906 8.605 1.00 0.00 C ATOM 417 O HIS A 31 2.630 6.225 9.073 1.00 0.00 O ATOM 418 CB HIS A 31 -0.161 4.522 9.811 1.00 0.00 C ATOM 419 CG HIS A 31 0.981 3.575 10.017 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.883 3.698 11.052 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.364 2.484 9.313 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.773 2.725 10.976 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.480 1.974 9.929 1.00 0.00 N ATOM 0 H HIS A 31 -1.415 6.057 8.233 1.00 0.00 H new ATOM 0 HA HIS A 31 0.506 6.481 10.386 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.768 4.548 10.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.797 4.143 9.011 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.866 4.427 11.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.882 2.089 8.431 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.599 2.570 11.654 1.00 0.00 H new ATOM 431 N GLN A 32 1.377 5.511 7.346 1.00 0.00 N ATOM 432 CA GLN A 32 2.502 5.429 6.422 1.00 0.00 C ATOM 433 C GLN A 32 3.388 6.666 6.532 1.00 0.00 C ATOM 434 O GLN A 32 4.562 6.635 6.162 1.00 0.00 O ATOM 435 CB GLN A 32 1.999 5.274 4.985 1.00 0.00 C ATOM 436 CG GLN A 32 1.087 4.074 4.787 1.00 0.00 C ATOM 437 CD GLN A 32 1.175 3.499 3.387 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.225 3.007 2.971 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.071 3.557 2.652 1.00 0.00 N ATOM 0 H GLN A 32 0.479 5.243 6.943 1.00 0.00 H new ATOM 0 HA GLN A 32 3.095 4.554 6.688 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.464 6.179 4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.855 5.184 4.317 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.348 3.301 5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.057 4.367 4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.777 3.973 3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.071 3.185 1.702 1.00 0.00 H new ATOM 448 N ARG A 33 2.818 7.752 7.042 1.00 0.00 N ATOM 449 CA ARG A 33 3.557 9.000 7.199 1.00 0.00 C ATOM 450 C ARG A 33 4.655 8.853 8.248 1.00 0.00 C ATOM 451 O ARG A 33 5.766 9.353 8.071 1.00 0.00 O ATOM 452 CB ARG A 33 2.607 10.133 7.594 1.00 0.00 C ATOM 453 CG ARG A 33 2.428 10.281 9.096 1.00 0.00 C ATOM 454 CD ARG A 33 1.631 11.530 9.441 1.00 0.00 C ATOM 455 NE ARG A 33 1.210 11.541 10.839 1.00 0.00 N ATOM 456 CZ ARG A 33 1.981 11.960 11.836 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.207 12.401 11.590 1.00 0.00 N ATOM 458 NH2 ARG A 33 1.526 11.940 13.082 1.00 0.00 N ATOM 0 H ARG A 33 1.848 7.794 7.354 1.00 0.00 H new ATOM 0 HA ARG A 33 4.022 9.241 6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.985 11.071 7.187 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.634 9.956 7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.919 9.402 9.491 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.405 10.327 9.577 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.236 12.414 9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.753 11.589 8.797 1.00 0.00 H new ATOM 0 HE ARG A 33 0.272 11.209 11.062 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.560 12.419 10.633 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.797 12.722 12.358 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.583 11.603 13.275 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.119 12.262 13.847 1.00 0.00 H new ATOM 472 N ILE A 34 4.336 8.166 9.339 1.00 0.00 N ATOM 473 CA ILE A 34 5.295 7.953 10.415 1.00 0.00 C ATOM 474 C ILE A 34 6.467 7.098 9.946 1.00 0.00 C ATOM 475 O ILE A 34 7.521 7.067 10.582 1.00 0.00 O ATOM 476 CB ILE A 34 4.636 7.278 11.632 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.451 5.781 11.374 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.300 7.936 11.944 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.617 4.939 11.842 1.00 0.00 C ATOM 0 H ILE A 34 3.420 7.747 9.501 1.00 0.00 H new ATOM 0 HA ILE A 34 5.661 8.936 10.710 1.00 0.00 H new ATOM 0 HB ILE A 34 5.290 7.401 12.495 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.545 5.443 11.876 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.302 5.620 10.306 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.847 7.448 12.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.457 8.992 12.166 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.638 7.841 11.084 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.417 3.889 11.627 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.523 5.250 11.321 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.753 5.070 12.916 1.00 0.00 H new ATOM 491 N HIS A 35 6.276 6.405 8.828 1.00 0.00 N ATOM 492 CA HIS A 35 7.319 5.550 8.271 1.00 0.00 C ATOM 493 C HIS A 35 8.291 6.362 7.420 1.00 0.00 C ATOM 494 O HIS A 35 9.501 6.142 7.463 1.00 0.00 O ATOM 495 CB HIS A 35 6.698 4.433 7.432 1.00 0.00 C ATOM 496 CG HIS A 35 6.349 3.211 8.224 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.297 2.391 8.798 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.148 2.673 8.539 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.694 1.399 9.430 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.389 1.547 9.288 1.00 0.00 N ATOM 0 H HIS A 35 5.409 6.418 8.290 1.00 0.00 H new ATOM 0 HA HIS A 35 7.872 5.107 9.099 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.798 4.811 6.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.393 4.156 6.640 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.306 2.528 8.743 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.180 3.058 8.254 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.185 0.603 9.970 1.00 0.00 H new ATOM 508 N ARG A 36 7.752 7.300 6.648 1.00 0.00 N ATOM 509 CA ARG A 36 8.571 8.143 5.786 1.00 0.00 C ATOM 510 C ARG A 36 9.197 9.286 6.579 1.00 0.00 C ATOM 511 O ARG A 36 10.366 9.619 6.390 1.00 0.00 O ATOM 512 CB ARG A 36 7.730 8.705 4.638 1.00 0.00 C ATOM 513 CG ARG A 36 6.543 9.533 5.101 1.00 0.00 C ATOM 514 CD ARG A 36 5.541 9.747 3.978 1.00 0.00 C ATOM 515 NE ARG A 36 4.629 10.853 4.261 1.00 0.00 N ATOM 516 CZ ARG A 36 4.957 12.132 4.113 1.00 0.00 C ATOM 517 NH1 ARG A 36 6.168 12.464 3.687 1.00 0.00 N ATOM 518 NH2 ARG A 36 4.073 13.081 4.391 1.00 0.00 N ATOM 0 H ARG A 36 6.752 7.495 6.602 1.00 0.00 H new ATOM 0 HA ARG A 36 9.372 7.529 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.365 9.321 4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.369 7.879 4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.053 9.033 5.937 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.892 10.498 5.467 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.075 9.946 3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.966 8.833 3.826 1.00 0.00 H new ATOM 0 HE ARG A 36 3.689 10.631 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.850 11.737 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.417 13.447 3.574 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.140 12.829 4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.326 14.063 4.277 1.00 0.00 H new ATOM 532 N GLY A 37 8.409 9.884 7.467 1.00 0.00 N ATOM 533 CA GLY A 37 8.903 10.984 8.275 1.00 0.00 C ATOM 534 C GLY A 37 10.205 10.649 8.977 1.00 0.00 C ATOM 535 O GLY A 37 10.637 9.497 8.978 1.00 0.00 O ATOM 0 H GLY A 37 7.438 9.627 7.641 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.050 11.859 7.641 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.151 11.251 9.018 1.00 0.00 H new ATOM 539 N GLU A 38 10.831 11.659 9.572 1.00 0.00 N ATOM 540 CA GLU A 38 12.092 11.465 10.278 1.00 0.00 C ATOM 541 C GLU A 38 11.934 10.451 11.407 1.00 0.00 C ATOM 542 O GLU A 38 10.821 10.042 11.738 1.00 0.00 O ATOM 543 CB GLU A 38 12.598 12.796 10.840 1.00 0.00 C ATOM 544 CG GLU A 38 14.096 12.820 11.092 1.00 0.00 C ATOM 545 CD GLU A 38 14.663 14.226 11.099 1.00 0.00 C ATOM 546 OE1 GLU A 38 14.147 15.078 10.345 1.00 0.00 O ATOM 547 OE2 GLU A 38 15.623 14.476 11.858 1.00 0.00 O ATOM 0 H GLU A 38 10.486 12.619 9.579 1.00 0.00 H new ATOM 0 HA GLU A 38 12.821 11.079 9.566 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.342 13.595 10.144 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.078 13.008 11.774 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.308 12.342 12.048 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.599 12.233 10.324 1.00 0.00 H new ATOM 554 N LYS A 39 13.056 10.049 11.995 1.00 0.00 N ATOM 555 CA LYS A 39 13.044 9.084 13.088 1.00 0.00 C ATOM 556 C LYS A 39 14.009 9.501 14.193 1.00 0.00 C ATOM 557 O LYS A 39 15.083 10.048 13.938 1.00 0.00 O ATOM 558 CB LYS A 39 13.415 7.692 12.570 1.00 0.00 C ATOM 559 CG LYS A 39 12.233 6.914 12.018 1.00 0.00 C ATOM 560 CD LYS A 39 12.660 5.958 10.917 1.00 0.00 C ATOM 561 CE LYS A 39 12.933 6.695 9.615 1.00 0.00 C ATOM 562 NZ LYS A 39 13.198 5.755 8.490 1.00 0.00 N ATOM 0 H LYS A 39 13.986 10.377 11.733 1.00 0.00 H new ATOM 0 HA LYS A 39 12.036 9.054 13.503 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.169 7.793 11.790 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.869 7.121 13.380 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.757 6.354 12.823 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.488 7.609 11.629 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.556 5.421 11.227 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.881 5.213 10.758 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.078 7.325 9.368 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.790 7.357 9.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.379 6.296 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.029 5.171 8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.371 5.140 8.349 1.00 0.00 H new ATOM 576 N PRO A 40 13.622 9.236 15.449 1.00 0.00 N ATOM 577 CA PRO A 40 14.440 9.574 16.618 1.00 0.00 C ATOM 578 C PRO A 40 15.693 8.710 16.717 1.00 0.00 C ATOM 579 O PRO A 40 15.608 7.497 16.912 1.00 0.00 O ATOM 580 CB PRO A 40 13.505 9.298 17.797 1.00 0.00 C ATOM 581 CG PRO A 40 12.541 8.284 17.287 1.00 0.00 C ATOM 582 CD PRO A 40 12.356 8.586 15.826 1.00 0.00 C ATOM 0 HA PRO A 40 14.805 10.600 16.578 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.056 8.922 18.659 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.993 10.205 18.117 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.925 7.274 17.431 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.593 8.344 17.821 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.182 7.679 15.247 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.502 9.241 15.656 1.00 0.00 H new ATOM 590 N SER A 41 16.855 9.342 16.584 1.00 0.00 N ATOM 591 CA SER A 41 18.125 8.630 16.656 1.00 0.00 C ATOM 592 C SER A 41 18.531 8.390 18.106 1.00 0.00 C ATOM 593 O SER A 41 18.748 7.252 18.522 1.00 0.00 O ATOM 594 CB SER A 41 19.218 9.419 15.932 1.00 0.00 C ATOM 595 OG SER A 41 19.225 9.126 14.545 1.00 0.00 O ATOM 0 H SER A 41 16.943 10.346 16.426 1.00 0.00 H new ATOM 0 HA SER A 41 18.000 7.664 16.167 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.059 10.487 16.080 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.190 9.179 16.363 1.00 0.00 H new ATOM 0 HG SER A 41 19.931 9.644 14.105 1.00 0.00 H new ATOM 601 N GLY A 42 18.633 9.471 18.873 1.00 0.00 N ATOM 602 CA GLY A 42 19.013 9.358 20.269 1.00 0.00 C ATOM 603 C GLY A 42 18.626 10.581 21.077 1.00 0.00 C ATOM 604 O GLY A 42 19.433 11.483 21.303 1.00 0.00 O ATOM 0 H GLY A 42 18.459 10.424 18.552 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.539 8.476 20.701 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.090 9.207 20.338 1.00 0.00 H new ATOM 608 N PRO A 43 17.363 10.623 21.525 1.00 0.00 N ATOM 609 CA PRO A 43 16.841 11.740 22.318 1.00 0.00 C ATOM 610 C PRO A 43 17.443 11.788 23.718 1.00 0.00 C ATOM 611 O PRO A 43 17.631 10.755 24.359 1.00 0.00 O ATOM 612 CB PRO A 43 15.339 11.453 22.391 1.00 0.00 C ATOM 613 CG PRO A 43 15.227 9.977 22.217 1.00 0.00 C ATOM 614 CD PRO A 43 16.346 9.583 21.293 1.00 0.00 C ATOM 0 HA PRO A 43 17.083 12.704 21.872 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.921 11.772 23.346 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.796 11.986 21.611 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.313 9.464 23.175 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.259 9.706 21.795 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.728 8.589 21.525 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.020 9.564 20.253 1.00 0.00 H new ATOM 622 N SER A 44 17.742 12.995 24.187 1.00 0.00 N ATOM 623 CA SER A 44 18.326 13.178 25.511 1.00 0.00 C ATOM 624 C SER A 44 17.261 13.051 26.596 1.00 0.00 C ATOM 625 O SER A 44 16.501 13.986 26.849 1.00 0.00 O ATOM 626 CB SER A 44 19.008 14.544 25.607 1.00 0.00 C ATOM 627 OG SER A 44 20.258 14.538 24.940 1.00 0.00 O ATOM 0 H SER A 44 17.590 13.861 23.670 1.00 0.00 H new ATOM 0 HA SER A 44 19.071 12.397 25.664 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.363 15.307 25.171 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.152 14.809 26.654 1.00 0.00 H new ATOM 0 HG SER A 44 20.673 15.423 25.014 1.00 0.00 H new ATOM 633 N SER A 45 17.213 11.886 27.236 1.00 0.00 N ATOM 634 CA SER A 45 16.240 11.634 28.292 1.00 0.00 C ATOM 635 C SER A 45 16.739 12.169 29.630 1.00 0.00 C ATOM 636 O SER A 45 16.002 12.827 30.363 1.00 0.00 O ATOM 637 CB SER A 45 15.954 10.135 28.403 1.00 0.00 C ATOM 638 OG SER A 45 15.090 9.860 29.493 1.00 0.00 O ATOM 0 H SER A 45 17.837 11.103 27.041 1.00 0.00 H new ATOM 0 HA SER A 45 15.318 12.155 28.034 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.502 9.778 27.478 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.890 9.591 28.531 1.00 0.00 H new ATOM 0 HG SER A 45 14.921 8.896 29.542 1.00 0.00 H new ATOM 644 N GLY A 46 17.999 11.880 29.943 1.00 0.00 N ATOM 645 CA GLY A 46 18.577 12.339 31.193 1.00 0.00 C ATOM 646 C GLY A 46 17.636 12.160 32.367 1.00 0.00 C ATOM 647 O GLY A 46 17.689 12.955 33.304 1.00 0.00 O ATOM 0 H GLY A 46 18.629 11.336 29.353 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.500 11.793 31.385 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.843 13.392 31.102 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.675 0.530 9.092 1.00 0.00 ZN