USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 160:sc= -0.0328 (180deg=-0.848) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 35:sc= 0.0311 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.99) USER MOD Single : A 38 SER OG : rot -64:sc= 1.25 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.253 15.901 -6.524 1.00 0.00 N ATOM 2 CA SER A 1 0.541 15.917 -7.747 1.00 0.00 C ATOM 3 C SER A 1 1.527 14.753 -7.769 1.00 0.00 C ATOM 4 O SER A 1 2.523 14.754 -7.045 1.00 0.00 O ATOM 5 CB SER A 1 1.296 17.243 -7.871 1.00 0.00 C ATOM 6 OG SER A 1 0.426 18.289 -8.269 1.00 0.00 O ATOM 0 H1 SER A 1 -0.917 16.702 -6.531 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.786 15.010 -6.468 1.00 0.00 H new ATOM 0 H3 SER A 1 0.377 15.980 -5.700 1.00 0.00 H new ATOM 0 HA SER A 1 -0.137 15.812 -8.594 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.758 17.493 -6.916 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.102 17.140 -8.597 1.00 0.00 H new ATOM 0 HG SER A 1 0.931 19.126 -8.340 1.00 0.00 H new ATOM 12 N HIS A 2 1.242 13.762 -8.607 1.00 0.00 N ATOM 13 CA HIS A 2 2.104 12.591 -8.726 1.00 0.00 C ATOM 14 C HIS A 2 2.653 12.461 -10.144 1.00 0.00 C ATOM 15 O HIS A 2 2.068 11.782 -10.987 1.00 0.00 O ATOM 16 CB HIS A 2 1.334 11.325 -8.348 1.00 0.00 C ATOM 17 CG HIS A 2 0.676 11.403 -7.005 1.00 0.00 C ATOM 18 ND1 HIS A 2 -0.606 11.875 -6.821 1.00 0.00 N ATOM 19 CD2 HIS A 2 1.129 11.064 -5.775 1.00 0.00 C ATOM 20 CE1 HIS A 2 -0.912 11.825 -5.537 1.00 0.00 C ATOM 21 NE2 HIS A 2 0.124 11.335 -4.881 1.00 0.00 N ATOM 0 H HIS A 2 0.422 13.746 -9.213 1.00 0.00 H new ATOM 0 HA HIS A 2 2.942 12.717 -8.041 1.00 0.00 H new ATOM 0 HB2 HIS A 2 0.574 11.132 -9.105 1.00 0.00 H new ATOM 0 HB3 HIS A 2 2.018 10.476 -8.360 1.00 0.00 H new ATOM 0 HD2 HIS A 2 2.101 10.656 -5.541 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -1.850 12.133 -5.098 1.00 0.00 H new ATOM 0 HE2 HIS A 2 0.170 11.183 -3.873 1.00 0.00 H new ATOM 29 N MET A 3 3.779 13.120 -10.400 1.00 0.00 N ATOM 30 CA MET A 3 4.407 13.077 -11.715 1.00 0.00 C ATOM 31 C MET A 3 4.766 11.646 -12.100 1.00 0.00 C ATOM 32 O MET A 3 4.782 11.296 -13.279 1.00 0.00 O ATOM 33 CB MET A 3 5.662 13.953 -11.733 1.00 0.00 C ATOM 34 CG MET A 3 6.804 13.395 -10.901 1.00 0.00 C ATOM 35 SD MET A 3 8.189 14.542 -10.766 1.00 0.00 S ATOM 36 CE MET A 3 8.678 14.283 -9.062 1.00 0.00 C ATOM 0 H MET A 3 4.275 13.690 -9.714 1.00 0.00 H new ATOM 0 HA MET A 3 3.693 13.462 -12.444 1.00 0.00 H new ATOM 0 HB2 MET A 3 5.998 14.071 -12.763 1.00 0.00 H new ATOM 0 HB3 MET A 3 5.407 14.947 -11.365 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.438 13.155 -9.903 1.00 0.00 H new ATOM 0 HG3 MET A 3 7.151 12.463 -11.346 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.527 14.924 -8.826 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.844 14.527 -8.403 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.960 13.240 -8.919 1.00 0.00 H new ATOM 46 N GLY A 4 5.054 10.822 -11.097 1.00 0.00 N ATOM 47 CA GLY A 4 5.410 9.438 -11.353 1.00 0.00 C ATOM 48 C GLY A 4 4.676 8.474 -10.443 1.00 0.00 C ATOM 49 O GLY A 4 4.016 8.888 -9.490 1.00 0.00 O ATOM 0 H GLY A 4 5.047 11.088 -10.112 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.186 9.194 -12.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.484 9.312 -11.220 1.00 0.00 H new ATOM 53 N ALA A 5 4.788 7.183 -10.737 1.00 0.00 N ATOM 54 CA ALA A 5 4.130 6.157 -9.939 1.00 0.00 C ATOM 55 C ALA A 5 5.129 5.109 -9.460 1.00 0.00 C ATOM 56 O ALA A 5 5.814 4.477 -10.264 1.00 0.00 O ATOM 57 CB ALA A 5 3.016 5.499 -10.739 1.00 0.00 C ATOM 0 H ALA A 5 5.329 6.823 -11.523 1.00 0.00 H new ATOM 0 HA ALA A 5 3.697 6.637 -9.061 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.533 4.735 -10.130 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.281 6.251 -11.027 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.434 5.039 -11.635 1.00 0.00 H new ATOM 63 N ALA A 6 5.208 4.930 -8.146 1.00 0.00 N ATOM 64 CA ALA A 6 6.122 3.957 -7.560 1.00 0.00 C ATOM 65 C ALA A 6 5.395 3.038 -6.584 1.00 0.00 C ATOM 66 O ALA A 6 6.022 2.256 -5.871 1.00 0.00 O ATOM 67 CB ALA A 6 7.272 4.669 -6.862 1.00 0.00 C ATOM 0 H ALA A 6 4.650 5.446 -7.466 1.00 0.00 H new ATOM 0 HA ALA A 6 6.524 3.342 -8.365 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.947 3.931 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.815 5.278 -7.585 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.878 5.309 -6.072 1.00 0.00 H new ATOM 73 N ALA A 7 4.070 3.138 -6.560 1.00 0.00 N ATOM 74 CA ALA A 7 3.259 2.315 -5.672 1.00 0.00 C ATOM 75 C ALA A 7 1.772 2.536 -5.926 1.00 0.00 C ATOM 76 O ALA A 7 1.388 3.354 -6.764 1.00 0.00 O ATOM 77 CB ALA A 7 3.597 2.612 -4.219 1.00 0.00 C ATOM 0 H ALA A 7 3.536 3.781 -7.145 1.00 0.00 H new ATOM 0 HA ALA A 7 3.486 1.269 -5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.983 1.990 -3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.650 2.397 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.400 3.663 -4.007 1.00 0.00 H new ATOM 83 N LEU A 8 0.936 1.801 -5.200 1.00 0.00 N ATOM 84 CA LEU A 8 -0.511 1.916 -5.348 1.00 0.00 C ATOM 85 C LEU A 8 -1.122 2.654 -4.161 1.00 0.00 C ATOM 86 O LEU A 8 -0.694 2.478 -3.020 1.00 0.00 O ATOM 87 CB LEU A 8 -1.141 0.529 -5.479 1.00 0.00 C ATOM 88 CG LEU A 8 -0.345 -0.497 -6.286 1.00 0.00 C ATOM 89 CD1 LEU A 8 0.545 -1.323 -5.369 1.00 0.00 C ATOM 90 CD2 LEU A 8 -1.282 -1.398 -7.077 1.00 0.00 C ATOM 0 H LEU A 8 1.235 1.119 -4.503 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.715 2.488 -6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.301 0.129 -4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.123 0.640 -5.939 1.00 0.00 H new ATOM 0 HG LEU A 8 0.291 0.038 -6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.104 -2.048 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.241 -0.665 -4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.072 -1.848 -4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.697 -2.122 -7.645 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.945 -1.925 -6.391 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.876 -0.793 -7.762 1.00 0.00 H new ATOM 102 N ARG A 9 -2.126 3.480 -4.437 1.00 0.00 N ATOM 103 CA ARG A 9 -2.797 4.244 -3.393 1.00 0.00 C ATOM 104 C ARG A 9 -3.851 3.395 -2.690 1.00 0.00 C ATOM 105 O ARG A 9 -4.523 3.858 -1.768 1.00 0.00 O ATOM 106 CB ARG A 9 -3.446 5.497 -3.984 1.00 0.00 C ATOM 107 CG ARG A 9 -3.409 6.699 -3.055 1.00 0.00 C ATOM 108 CD ARG A 9 -1.990 7.208 -2.859 1.00 0.00 C ATOM 109 NE ARG A 9 -1.943 8.370 -1.975 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.873 9.145 -1.838 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.231 8.884 -2.522 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.908 10.185 -1.014 1.00 0.00 N ATOM 0 H ARG A 9 -2.493 3.637 -5.376 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.048 4.543 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.940 5.753 -4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.483 5.275 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.029 7.496 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.836 6.427 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.373 6.411 -2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.562 7.471 -3.826 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.777 8.599 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.261 8.086 -3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.051 9.481 -2.414 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.757 10.389 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.086 10.780 -0.909 1.00 0.00 H new ATOM 126 N SER A 10 -3.991 2.149 -3.133 1.00 0.00 N ATOM 127 CA SER A 10 -4.968 1.236 -2.550 1.00 0.00 C ATOM 128 C SER A 10 -4.517 -0.212 -2.704 1.00 0.00 C ATOM 129 O SER A 10 -3.547 -0.502 -3.405 1.00 0.00 O ATOM 130 CB SER A 10 -6.335 1.429 -3.208 1.00 0.00 C ATOM 131 OG SER A 10 -6.198 1.822 -4.563 1.00 0.00 O ATOM 0 H SER A 10 -3.441 1.749 -3.893 1.00 0.00 H new ATOM 0 HA SER A 10 -5.050 1.462 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.904 0.501 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.901 2.184 -2.663 1.00 0.00 H new ATOM 0 HG SER A 10 -7.086 1.937 -4.962 1.00 0.00 H new ATOM 137 N CYS A 11 -5.226 -1.120 -2.042 1.00 0.00 N ATOM 138 CA CYS A 11 -4.901 -2.541 -2.104 1.00 0.00 C ATOM 139 C CYS A 11 -5.928 -3.298 -2.940 1.00 0.00 C ATOM 140 O CYS A 11 -6.961 -3.747 -2.441 1.00 0.00 O ATOM 141 CB CYS A 11 -4.836 -3.131 -0.694 1.00 0.00 C ATOM 142 SG CYS A 11 -3.814 -4.633 -0.564 1.00 0.00 S ATOM 0 H CYS A 11 -6.030 -0.897 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.926 -2.646 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.442 -2.376 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.848 -3.363 -0.362 1.00 0.00 H new ATOM 147 N PRO A 12 -5.639 -3.447 -4.241 1.00 0.00 N ATOM 148 CA PRO A 12 -6.524 -4.152 -5.173 1.00 0.00 C ATOM 149 C PRO A 12 -6.566 -5.653 -4.910 1.00 0.00 C ATOM 150 O PRO A 12 -7.365 -6.374 -5.507 1.00 0.00 O ATOM 151 CB PRO A 12 -5.899 -3.865 -6.540 1.00 0.00 C ATOM 152 CG PRO A 12 -4.462 -3.599 -6.252 1.00 0.00 C ATOM 153 CD PRO A 12 -4.425 -2.939 -4.902 1.00 0.00 C ATOM 0 HA PRO A 12 -7.558 -3.820 -5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.017 -4.713 -7.215 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.372 -3.008 -7.019 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.887 -4.525 -6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.024 -2.954 -7.014 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.525 -3.206 -4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.438 -1.852 -4.985 1.00 0.00 H new ATOM 161 N MET A 13 -5.700 -6.117 -4.015 1.00 0.00 N ATOM 162 CA MET A 13 -5.640 -7.533 -3.673 1.00 0.00 C ATOM 163 C MET A 13 -6.795 -7.920 -2.754 1.00 0.00 C ATOM 164 O MET A 13 -7.370 -9.001 -2.884 1.00 0.00 O ATOM 165 CB MET A 13 -4.306 -7.861 -3.000 1.00 0.00 C ATOM 166 CG MET A 13 -3.217 -8.271 -3.978 1.00 0.00 C ATOM 167 SD MET A 13 -2.240 -6.871 -4.558 1.00 0.00 S ATOM 168 CE MET A 13 -0.905 -6.872 -3.364 1.00 0.00 C ATOM 0 H MET A 13 -5.030 -5.533 -3.514 1.00 0.00 H new ATOM 0 HA MET A 13 -5.724 -8.108 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.969 -6.991 -2.437 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.459 -8.666 -2.281 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.558 -8.995 -3.499 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.672 -8.771 -4.833 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.054 -6.324 -3.769 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.240 -6.394 -2.443 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.607 -7.899 -3.152 1.00 0.00 H new ATOM 178 N CYS A 14 -7.129 -7.030 -1.825 1.00 0.00 N ATOM 179 CA CYS A 14 -8.215 -7.279 -0.884 1.00 0.00 C ATOM 180 C CYS A 14 -9.268 -6.178 -0.967 1.00 0.00 C ATOM 181 O CYS A 14 -10.173 -6.109 -0.135 1.00 0.00 O ATOM 182 CB CYS A 14 -7.670 -7.372 0.542 1.00 0.00 C ATOM 183 SG CYS A 14 -6.984 -5.809 1.180 1.00 0.00 S ATOM 0 H CYS A 14 -6.664 -6.131 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.683 -8.227 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.470 -7.702 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.894 -8.137 0.574 1.00 0.00 H new ATOM 188 N GLN A 15 -9.144 -5.321 -1.975 1.00 0.00 N ATOM 189 CA GLN A 15 -10.085 -4.224 -2.165 1.00 0.00 C ATOM 190 C GLN A 15 -10.113 -3.312 -0.943 1.00 0.00 C ATOM 191 O GLN A 15 -11.177 -3.017 -0.398 1.00 0.00 O ATOM 192 CB GLN A 15 -11.488 -4.769 -2.441 1.00 0.00 C ATOM 193 CG GLN A 15 -11.706 -5.184 -3.887 1.00 0.00 C ATOM 194 CD GLN A 15 -13.135 -5.608 -4.163 1.00 0.00 C ATOM 195 OE1 GLN A 15 -14.065 -5.179 -3.479 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.317 -6.456 -5.169 1.00 0.00 N ATOM 0 H GLN A 15 -8.401 -5.365 -2.673 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.754 -3.640 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.669 -5.627 -1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.223 -4.009 -2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.444 -4.354 -4.543 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.033 -6.007 -4.130 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.517 -6.786 -5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.257 -6.778 -5.401 1.00 0.00 H new ATOM 205 N LYS A 16 -8.935 -2.866 -0.518 1.00 0.00 N ATOM 206 CA LYS A 16 -8.822 -1.987 0.640 1.00 0.00 C ATOM 207 C LYS A 16 -8.330 -0.603 0.225 1.00 0.00 C ATOM 208 O LYS A 16 -7.577 -0.466 -0.739 1.00 0.00 O ATOM 209 CB LYS A 16 -7.871 -2.590 1.674 1.00 0.00 C ATOM 210 CG LYS A 16 -7.588 -1.671 2.850 1.00 0.00 C ATOM 211 CD LYS A 16 -6.902 -2.413 3.985 1.00 0.00 C ATOM 212 CE LYS A 16 -6.896 -1.590 5.265 1.00 0.00 C ATOM 213 NZ LYS A 16 -6.700 -2.442 6.471 1.00 0.00 N ATOM 0 H LYS A 16 -8.045 -3.099 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.812 -1.884 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.296 -3.522 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.930 -2.842 1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.959 -0.843 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.522 -1.239 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.411 -3.360 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.877 -2.651 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.102 -0.845 5.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.837 -1.048 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.702 -1.844 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.471 -3.137 6.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.790 -2.940 6.400 1.00 0.00 H new ATOM 227 N GLU A 17 -8.757 0.417 0.962 1.00 0.00 N ATOM 228 CA GLU A 17 -8.358 1.789 0.670 1.00 0.00 C ATOM 229 C GLU A 17 -7.361 2.298 1.708 1.00 0.00 C ATOM 230 O GLU A 17 -7.614 2.235 2.911 1.00 0.00 O ATOM 231 CB GLU A 17 -9.583 2.704 0.633 1.00 0.00 C ATOM 232 CG GLU A 17 -10.387 2.593 -0.652 1.00 0.00 C ATOM 233 CD GLU A 17 -11.444 3.674 -0.774 1.00 0.00 C ATOM 234 OE1 GLU A 17 -11.307 4.717 -0.103 1.00 0.00 O ATOM 235 OE2 GLU A 17 -12.408 3.474 -1.542 1.00 0.00 O ATOM 0 H GLU A 17 -9.379 0.320 1.765 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.877 1.799 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.229 2.466 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.259 3.737 0.761 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.711 2.653 -1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.866 1.615 -0.693 1.00 0.00 H new ATOM 242 N PHE A 18 -6.226 2.801 1.232 1.00 0.00 N ATOM 243 CA PHE A 18 -5.190 3.320 2.117 1.00 0.00 C ATOM 244 C PHE A 18 -5.495 4.757 2.530 1.00 0.00 C ATOM 245 O PHE A 18 -5.821 5.598 1.692 1.00 0.00 O ATOM 246 CB PHE A 18 -3.823 3.252 1.432 1.00 0.00 C ATOM 247 CG PHE A 18 -3.365 1.852 1.146 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.527 0.849 2.089 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.772 1.536 -0.066 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.106 -0.442 1.828 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.350 0.247 -0.332 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.516 -0.742 0.616 1.00 0.00 C ATOM 0 H PHE A 18 -6.001 2.860 0.239 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.170 2.701 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.866 3.810 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.084 3.745 2.063 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.987 1.079 3.039 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.638 2.306 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.238 -1.215 2.571 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.891 0.014 -1.281 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.185 -1.749 0.410 1.00 0.00 H new ATOM 262 N ALA A 19 -5.388 5.031 3.825 1.00 0.00 N ATOM 263 CA ALA A 19 -5.650 6.366 4.348 1.00 0.00 C ATOM 264 C ALA A 19 -4.611 7.365 3.850 1.00 0.00 C ATOM 265 O ALA A 19 -3.519 6.997 3.415 1.00 0.00 O ATOM 266 CB ALA A 19 -5.675 6.342 5.869 1.00 0.00 C ATOM 0 H ALA A 19 -5.121 4.346 4.532 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.627 6.686 3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.872 7.346 6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.460 5.667 6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.711 5.996 6.243 1.00 0.00 H new ATOM 272 N PRO A 20 -4.956 8.660 3.914 1.00 0.00 N ATOM 273 CA PRO A 20 -4.066 9.738 3.474 1.00 0.00 C ATOM 274 C PRO A 20 -2.865 9.912 4.396 1.00 0.00 C ATOM 275 O PRO A 20 -1.798 10.353 3.966 1.00 0.00 O ATOM 276 CB PRO A 20 -4.961 10.979 3.522 1.00 0.00 C ATOM 277 CG PRO A 20 -6.007 10.652 4.532 1.00 0.00 C ATOM 278 CD PRO A 20 -6.240 9.170 4.421 1.00 0.00 C ATOM 0 HA PRO A 20 -3.642 9.539 2.490 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.395 11.865 3.811 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.403 11.187 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.678 10.921 5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.925 11.207 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.495 8.730 5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.060 8.942 3.740 1.00 0.00 H new ATOM 286 N ARG A 21 -3.044 9.561 5.665 1.00 0.00 N ATOM 287 CA ARG A 21 -1.974 9.680 6.649 1.00 0.00 C ATOM 288 C ARG A 21 -0.901 8.620 6.416 1.00 0.00 C ATOM 289 O ARG A 21 0.258 8.800 6.792 1.00 0.00 O ATOM 290 CB ARG A 21 -2.537 9.548 8.065 1.00 0.00 C ATOM 291 CG ARG A 21 -3.109 8.172 8.367 1.00 0.00 C ATOM 292 CD ARG A 21 -2.055 7.247 8.955 1.00 0.00 C ATOM 293 NE ARG A 21 -2.652 6.154 9.719 1.00 0.00 N ATOM 294 CZ ARG A 21 -3.119 6.291 10.955 1.00 0.00 C ATOM 295 NH1 ARG A 21 -3.061 7.467 11.563 1.00 0.00 N ATOM 296 NH2 ARG A 21 -3.647 5.249 11.585 1.00 0.00 N ATOM 0 H ARG A 21 -3.919 9.192 6.036 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.519 10.664 6.537 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.747 9.770 8.783 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.317 10.296 8.208 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.941 8.268 9.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.509 7.734 7.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.444 6.836 8.151 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.389 7.820 9.601 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.714 5.236 9.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.657 8.270 11.082 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.421 7.569 12.512 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.694 4.342 11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.005 5.355 12.534 1.00 0.00 H new ATOM 310 N LEU A 22 -1.295 7.515 5.792 1.00 0.00 N ATOM 311 CA LEU A 22 -0.368 6.425 5.508 1.00 0.00 C ATOM 312 C LEU A 22 0.782 6.904 4.628 1.00 0.00 C ATOM 313 O LEU A 22 0.614 7.799 3.800 1.00 0.00 O ATOM 314 CB LEU A 22 -1.102 5.269 4.825 1.00 0.00 C ATOM 315 CG LEU A 22 -1.978 4.402 5.729 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.753 3.386 4.905 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.130 3.704 6.782 1.00 0.00 C ATOM 0 H LEU A 22 -2.250 7.350 5.473 1.00 0.00 H new ATOM 0 HA LEU A 22 0.045 6.076 6.455 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.728 5.680 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.362 4.628 4.346 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.694 5.047 6.238 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.371 2.778 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.390 3.907 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.055 2.744 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.770 3.091 7.417 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.391 3.070 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.621 4.450 7.392 1.00 0.00 H new ATOM 329 N THR A 23 1.953 6.300 4.812 1.00 0.00 N ATOM 330 CA THR A 23 3.130 6.663 4.034 1.00 0.00 C ATOM 331 C THR A 23 3.458 5.593 3.000 1.00 0.00 C ATOM 332 O THR A 23 2.841 4.529 2.979 1.00 0.00 O ATOM 333 CB THR A 23 4.358 6.877 4.941 1.00 0.00 C ATOM 334 OG1 THR A 23 4.312 5.973 6.050 1.00 0.00 O ATOM 335 CG2 THR A 23 4.410 8.310 5.450 1.00 0.00 C ATOM 0 H THR A 23 2.110 5.557 5.493 1.00 0.00 H new ATOM 0 HA THR A 23 2.896 7.597 3.524 1.00 0.00 H new ATOM 0 HB THR A 23 5.255 6.683 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.924 5.121 5.761 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.285 8.438 6.088 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.474 8.994 4.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.508 8.525 6.023 1.00 0.00 H new ATOM 343 N GLN A 24 4.434 5.882 2.145 1.00 0.00 N ATOM 344 CA GLN A 24 4.843 4.943 1.107 1.00 0.00 C ATOM 345 C GLN A 24 5.276 3.613 1.716 1.00 0.00 C ATOM 346 O GLN A 24 5.017 2.547 1.157 1.00 0.00 O ATOM 347 CB GLN A 24 5.983 5.532 0.277 1.00 0.00 C ATOM 348 CG GLN A 24 7.196 5.931 1.104 1.00 0.00 C ATOM 349 CD GLN A 24 8.197 6.749 0.313 1.00 0.00 C ATOM 350 OE1 GLN A 24 8.521 6.423 -0.829 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.695 7.821 0.918 1.00 0.00 N ATOM 0 H GLN A 24 4.956 6.758 2.151 1.00 0.00 H new ATOM 0 HA GLN A 24 3.986 4.763 0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.289 4.803 -0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.616 6.407 -0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.868 6.505 1.971 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.684 5.033 1.483 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.399 8.055 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.373 8.410 0.435 1.00 0.00 H new ATOM 360 N LEU A 25 5.939 3.683 2.866 1.00 0.00 N ATOM 361 CA LEU A 25 6.409 2.485 3.552 1.00 0.00 C ATOM 362 C LEU A 25 5.239 1.680 4.107 1.00 0.00 C ATOM 363 O LEU A 25 5.268 0.449 4.116 1.00 0.00 O ATOM 364 CB LEU A 25 7.365 2.864 4.684 1.00 0.00 C ATOM 365 CG LEU A 25 6.718 3.444 5.943 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.371 2.335 6.924 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.640 4.465 6.594 1.00 0.00 C ATOM 0 H LEU A 25 6.163 4.557 3.342 1.00 0.00 H new ATOM 0 HA LEU A 25 6.940 1.867 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.932 1.977 4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.081 3.591 4.300 1.00 0.00 H new ATOM 0 HG LEU A 25 5.795 3.948 5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.912 2.767 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.673 1.640 6.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.279 1.802 7.207 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.164 4.867 7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.579 3.984 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.838 5.275 5.893 1.00 0.00 H new ATOM 379 N ASP A 26 4.211 2.383 4.568 1.00 0.00 N ATOM 380 CA ASP A 26 3.027 1.734 5.122 1.00 0.00 C ATOM 381 C ASP A 26 2.291 0.939 4.047 1.00 0.00 C ATOM 382 O ASP A 26 1.871 -0.196 4.279 1.00 0.00 O ATOM 383 CB ASP A 26 2.090 2.774 5.736 1.00 0.00 C ATOM 384 CG ASP A 26 2.464 3.119 7.164 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.409 3.914 7.355 1.00 0.00 O ATOM 386 OD2 ASP A 26 1.814 2.594 8.092 1.00 0.00 O ATOM 0 H ASP A 26 4.173 3.402 4.569 1.00 0.00 H new ATOM 0 HA ASP A 26 3.351 1.044 5.901 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.110 3.679 5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.068 2.397 5.712 1.00 0.00 H new ATOM 391 N VAL A 27 2.137 1.542 2.873 1.00 0.00 N ATOM 392 CA VAL A 27 1.452 0.890 1.763 1.00 0.00 C ATOM 393 C VAL A 27 2.111 -0.440 1.415 1.00 0.00 C ATOM 394 O VAL A 27 1.451 -1.477 1.364 1.00 0.00 O ATOM 395 CB VAL A 27 1.434 1.786 0.511 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.723 1.086 -0.636 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.776 3.122 0.821 1.00 0.00 C ATOM 0 H VAL A 27 2.477 2.481 2.666 1.00 0.00 H new ATOM 0 HA VAL A 27 0.427 0.710 2.086 1.00 0.00 H new ATOM 0 HB VAL A 27 2.463 1.976 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.720 1.734 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.242 0.157 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.304 0.864 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.772 3.742 -0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.249 2.955 1.151 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.333 3.628 1.610 1.00 0.00 H new ATOM 407 N ASP A 28 3.418 -0.401 1.175 1.00 0.00 N ATOM 408 CA ASP A 28 4.168 -1.604 0.833 1.00 0.00 C ATOM 409 C ASP A 28 4.101 -2.627 1.962 1.00 0.00 C ATOM 410 O ASP A 28 4.073 -3.833 1.719 1.00 0.00 O ATOM 411 CB ASP A 28 5.625 -1.252 0.532 1.00 0.00 C ATOM 412 CG ASP A 28 5.873 -1.026 -0.947 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.352 -0.029 -1.491 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.590 -1.845 -1.560 1.00 0.00 O ATOM 0 H ASP A 28 3.979 0.450 1.211 1.00 0.00 H new ATOM 0 HA ASP A 28 3.717 -2.043 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.900 -0.354 1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.271 -2.055 0.887 1.00 0.00 H new ATOM 419 N SER A 29 4.076 -2.136 3.197 1.00 0.00 N ATOM 420 CA SER A 29 4.018 -3.007 4.364 1.00 0.00 C ATOM 421 C SER A 29 2.828 -3.957 4.275 1.00 0.00 C ATOM 422 O SER A 29 2.974 -5.171 4.423 1.00 0.00 O ATOM 423 CB SER A 29 3.925 -2.175 5.645 1.00 0.00 C ATOM 424 OG SER A 29 4.531 -2.846 6.735 1.00 0.00 O ATOM 0 H SER A 29 4.095 -1.140 3.415 1.00 0.00 H new ATOM 0 HA SER A 29 4.933 -3.599 4.389 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.411 -1.211 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.879 -1.972 5.875 1.00 0.00 H new ATOM 0 HG SER A 29 4.459 -2.292 7.541 1.00 0.00 H new ATOM 430 N HIS A 30 1.648 -3.395 4.030 1.00 0.00 N ATOM 431 CA HIS A 30 0.431 -4.191 3.919 1.00 0.00 C ATOM 432 C HIS A 30 0.439 -5.020 2.638 1.00 0.00 C ATOM 433 O HIS A 30 0.007 -6.175 2.631 1.00 0.00 O ATOM 434 CB HIS A 30 -0.801 -3.285 3.946 1.00 0.00 C ATOM 435 CG HIS A 30 -2.095 -4.028 3.810 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.029 -4.102 4.822 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.608 -4.731 2.774 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.060 -4.819 4.413 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.830 -5.213 3.174 1.00 0.00 N ATOM 0 H HIS A 30 1.509 -2.392 3.905 1.00 0.00 H new ATOM 0 HA HIS A 30 0.392 -4.870 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.810 -2.725 4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.724 -2.556 3.139 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.938 -3.671 5.742 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.143 -4.885 1.811 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.942 -5.045 4.994 1.00 0.00 H new ATOM 447 N LEU A 31 0.930 -4.426 1.557 1.00 0.00 N ATOM 448 CA LEU A 31 0.994 -5.110 0.269 1.00 0.00 C ATOM 449 C LEU A 31 1.803 -6.399 0.377 1.00 0.00 C ATOM 450 O LEU A 31 1.634 -7.317 -0.425 1.00 0.00 O ATOM 451 CB LEU A 31 1.614 -4.193 -0.787 1.00 0.00 C ATOM 452 CG LEU A 31 0.727 -3.054 -1.290 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.542 -2.062 -2.106 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.429 -3.602 -2.114 1.00 0.00 C ATOM 0 H LEU A 31 1.290 -3.472 1.546 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.023 -5.364 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.526 -3.762 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.908 -4.803 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 31 0.316 -2.531 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.893 -1.259 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.335 -1.644 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.983 -2.571 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.050 -2.777 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.037 -4.150 -2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.029 -4.272 -1.498 1.00 0.00 H new ATOM 466 N ALA A 32 2.678 -6.461 1.375 1.00 0.00 N ATOM 467 CA ALA A 32 3.509 -7.639 1.590 1.00 0.00 C ATOM 468 C ALA A 32 2.747 -8.716 2.354 1.00 0.00 C ATOM 469 O ALA A 32 2.801 -9.894 2.003 1.00 0.00 O ATOM 470 CB ALA A 32 4.780 -7.260 2.335 1.00 0.00 C ATOM 0 H ALA A 32 2.830 -5.709 2.047 1.00 0.00 H new ATOM 0 HA ALA A 32 3.780 -8.045 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.391 -8.150 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.341 -6.531 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.520 -6.827 3.301 1.00 0.00 H new ATOM 476 N GLN A 33 2.038 -8.303 3.400 1.00 0.00 N ATOM 477 CA GLN A 33 1.267 -9.234 4.215 1.00 0.00 C ATOM 478 C GLN A 33 0.020 -9.703 3.473 1.00 0.00 C ATOM 479 O GLN A 33 -0.442 -10.817 3.715 1.00 0.00 O ATOM 480 CB GLN A 33 0.870 -8.579 5.540 1.00 0.00 C ATOM 481 CG GLN A 33 2.059 -8.166 6.393 1.00 0.00 C ATOM 482 CD GLN A 33 2.487 -9.252 7.360 1.00 0.00 C ATOM 483 OE1 GLN A 33 1.655 -9.959 7.927 1.00 0.00 O ATOM 484 NE2 GLN A 33 3.794 -9.391 7.553 1.00 0.00 N ATOM 0 H GLN A 33 1.982 -7.331 3.703 1.00 0.00 H new ATOM 0 HA GLN A 33 1.894 -10.102 4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.259 -7.700 5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.249 -9.273 6.107 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.897 -7.912 5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.805 -7.266 6.953 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.450 -8.783 7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.142 -10.106 8.192 1.00 0.00 H new ATOM 493 N CYS A 34 -0.492 -8.852 2.595 1.00 0.00 N ATOM 494 CA CYS A 34 -1.680 -9.192 1.829 1.00 0.00 C ATOM 495 C CYS A 34 -1.333 -10.351 0.893 1.00 0.00 C ATOM 496 O CYS A 34 -1.974 -11.403 0.889 1.00 0.00 O ATOM 497 CB CYS A 34 -2.226 -7.984 1.066 1.00 0.00 C ATOM 498 SG CYS A 34 -4.031 -8.159 0.823 1.00 0.00 S ATOM 0 H CYS A 34 -0.106 -7.929 2.397 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.477 -9.500 2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.012 -7.068 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.728 -7.898 0.100 1.00 0.00 H new ATOM 503 N LEU A 35 -0.295 -10.133 0.093 1.00 0.00 N ATOM 504 CA LEU A 35 0.161 -11.141 -0.858 1.00 0.00 C ATOM 505 C LEU A 35 0.739 -12.353 -0.134 1.00 0.00 C ATOM 506 O LEU A 35 0.703 -13.470 -0.647 1.00 0.00 O ATOM 507 CB LEU A 35 1.212 -10.545 -1.797 1.00 0.00 C ATOM 508 CG LEU A 35 2.653 -10.559 -1.287 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.350 -11.849 -1.687 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.416 -9.352 -1.813 1.00 0.00 C ATOM 0 H LEU A 35 0.246 -9.268 0.084 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.699 -11.467 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.177 -11.089 -2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.934 -9.513 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 35 2.633 -10.505 -0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.374 -11.840 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.817 -12.698 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.360 -11.936 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.440 -9.378 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.426 -9.375 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.929 -8.438 -1.473 1.00 0.00 H new ATOM 522 N ALA A 36 1.268 -12.122 1.063 1.00 0.00 N ATOM 523 CA ALA A 36 1.849 -13.196 1.860 1.00 0.00 C ATOM 524 C ALA A 36 0.765 -14.107 2.428 1.00 0.00 C ATOM 525 O ALA A 36 0.971 -15.310 2.579 1.00 0.00 O ATOM 526 CB ALA A 36 2.697 -12.618 2.984 1.00 0.00 C ATOM 0 H ALA A 36 1.306 -11.202 1.502 1.00 0.00 H new ATOM 0 HA ALA A 36 2.486 -13.795 1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.125 -13.430 3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.500 -12.014 2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.074 -11.995 3.626 1.00 0.00 H new ATOM 532 N GLU A 37 -0.388 -13.523 2.740 1.00 0.00 N ATOM 533 CA GLU A 37 -1.503 -14.284 3.292 1.00 0.00 C ATOM 534 C GLU A 37 -2.548 -14.575 2.218 1.00 0.00 C ATOM 535 O GLU A 37 -3.731 -14.731 2.517 1.00 0.00 O ATOM 536 CB GLU A 37 -2.146 -13.520 4.451 1.00 0.00 C ATOM 537 CG GLU A 37 -1.333 -13.563 5.734 1.00 0.00 C ATOM 538 CD GLU A 37 -2.117 -13.077 6.938 1.00 0.00 C ATOM 539 OE1 GLU A 37 -2.821 -13.900 7.560 1.00 0.00 O ATOM 540 OE2 GLU A 37 -2.025 -11.874 7.258 1.00 0.00 O ATOM 0 H GLU A 37 -0.574 -12.527 2.620 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.114 -15.233 3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.288 -12.480 4.155 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.135 -13.935 4.644 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.996 -14.584 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.440 -12.949 5.615 1.00 0.00 H new ATOM 547 N SER A 38 -2.099 -14.646 0.969 1.00 0.00 N ATOM 548 CA SER A 38 -2.996 -14.913 -0.150 1.00 0.00 C ATOM 549 C SER A 38 -2.760 -16.312 -0.712 1.00 0.00 C ATOM 550 O SER A 38 -2.907 -16.546 -1.912 1.00 0.00 O ATOM 551 CB SER A 38 -2.797 -13.869 -1.251 1.00 0.00 C ATOM 552 OG SER A 38 -1.555 -14.050 -1.908 1.00 0.00 O ATOM 0 H SER A 38 -1.121 -14.523 0.706 1.00 0.00 H new ATOM 0 HA SER A 38 -4.021 -14.854 0.215 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.609 -13.941 -1.975 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.841 -12.869 -0.820 1.00 0.00 H new ATOM 0 HG SER A 38 -0.824 -13.897 -1.273 1.00 0.00 H new ATOM 558 N THR A 39 -2.393 -17.241 0.165 1.00 0.00 N ATOM 559 CA THR A 39 -2.135 -18.617 -0.241 1.00 0.00 C ATOM 560 C THR A 39 -3.258 -19.543 0.209 1.00 0.00 C ATOM 561 O THR A 39 -3.039 -20.460 1.001 1.00 0.00 O ATOM 562 CB THR A 39 -0.801 -19.131 0.330 1.00 0.00 C ATOM 563 OG1 THR A 39 0.152 -18.063 0.388 1.00 0.00 O ATOM 564 CG2 THR A 39 -0.248 -20.264 -0.521 1.00 0.00 C ATOM 0 H THR A 39 -2.268 -17.065 1.162 1.00 0.00 H new ATOM 0 HA THR A 39 -2.080 -18.620 -1.330 1.00 0.00 H new ATOM 0 HB THR A 39 -0.984 -19.509 1.336 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.997 -18.398 0.754 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.695 -20.610 -0.098 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.962 -21.087 -0.539 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.080 -19.907 -1.537 1.00 0.00 H new ATOM 572 N GLU A 40 -4.462 -19.299 -0.300 1.00 0.00 N ATOM 573 CA GLU A 40 -5.619 -20.112 0.051 1.00 0.00 C ATOM 574 C GLU A 40 -5.894 -21.161 -1.023 1.00 0.00 C ATOM 575 O GLU A 40 -7.047 -21.449 -1.344 1.00 0.00 O ATOM 576 CB GLU A 40 -6.854 -19.228 0.243 1.00 0.00 C ATOM 577 CG GLU A 40 -6.889 -18.514 1.583 1.00 0.00 C ATOM 578 CD GLU A 40 -7.587 -19.325 2.657 1.00 0.00 C ATOM 579 OE1 GLU A 40 -8.837 -19.351 2.664 1.00 0.00 O ATOM 580 OE2 GLU A 40 -6.886 -19.934 3.491 1.00 0.00 O ATOM 0 H GLU A 40 -4.661 -18.544 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.399 -20.624 0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.887 -18.486 -0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.749 -19.842 0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.869 -18.297 1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.397 -17.557 1.467 1.00 0.00 H new ATOM 587 N ASP A 41 -4.826 -21.728 -1.573 1.00 0.00 N ATOM 588 CA ASP A 41 -4.950 -22.746 -2.609 1.00 0.00 C ATOM 589 C ASP A 41 -5.839 -22.256 -3.749 1.00 0.00 C ATOM 590 O ASP A 41 -6.613 -23.023 -4.321 1.00 0.00 O ATOM 591 CB ASP A 41 -5.521 -24.038 -2.021 1.00 0.00 C ATOM 592 CG ASP A 41 -4.708 -24.547 -0.847 1.00 0.00 C ATOM 593 OD1 ASP A 41 -4.994 -24.134 0.297 1.00 0.00 O ATOM 594 OD2 ASP A 41 -3.786 -25.359 -1.071 1.00 0.00 O ATOM 0 H ASP A 41 -3.865 -21.500 -1.319 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.955 -22.946 -3.007 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.548 -23.865 -1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.554 -24.804 -2.796 1.00 0.00 H new ATOM 599 N VAL A 42 -5.722 -20.972 -4.072 1.00 0.00 N ATOM 600 CA VAL A 42 -6.515 -20.378 -5.143 1.00 0.00 C ATOM 601 C VAL A 42 -5.668 -20.147 -6.389 1.00 0.00 C ATOM 602 O VAL A 42 -5.039 -19.099 -6.541 1.00 0.00 O ATOM 603 CB VAL A 42 -7.139 -19.040 -4.703 1.00 0.00 C ATOM 604 CG1 VAL A 42 -8.085 -18.515 -5.773 1.00 0.00 C ATOM 605 CG2 VAL A 42 -7.860 -19.201 -3.374 1.00 0.00 C ATOM 0 H VAL A 42 -5.086 -20.323 -3.608 1.00 0.00 H new ATOM 0 HA VAL A 42 -7.313 -21.083 -5.376 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.339 -18.311 -4.570 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -8.516 -17.569 -5.445 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.535 -18.360 -6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -8.883 -19.239 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.295 -18.246 -3.078 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.651 -19.944 -3.477 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.152 -19.528 -2.613 1.00 0.00 H new ATOM 615 N THR A 43 -5.658 -21.132 -7.282 1.00 0.00 N ATOM 616 CA THR A 43 -4.888 -21.036 -8.517 1.00 0.00 C ATOM 617 C THR A 43 -5.806 -20.969 -9.732 1.00 0.00 C ATOM 618 O THR A 43 -5.427 -20.439 -10.777 1.00 0.00 O ATOM 619 CB THR A 43 -3.932 -22.234 -8.676 1.00 0.00 C ATOM 620 OG1 THR A 43 -3.149 -22.080 -9.866 1.00 0.00 O ATOM 621 CG2 THR A 43 -4.707 -23.541 -8.737 1.00 0.00 C ATOM 0 H THR A 43 -6.174 -22.005 -7.173 1.00 0.00 H new ATOM 0 HA THR A 43 -4.303 -20.118 -8.456 1.00 0.00 H new ATOM 0 HB THR A 43 -3.272 -22.263 -7.809 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.543 -22.844 -9.960 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.011 -24.372 -8.849 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.279 -23.668 -7.818 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.388 -23.521 -9.588 1.00 0.00 H new ATOM 629 N TRP A 44 -7.011 -21.506 -9.588 1.00 0.00 N ATOM 630 CA TRP A 44 -7.983 -21.504 -10.675 1.00 0.00 C ATOM 631 C TRP A 44 -8.536 -20.103 -10.910 1.00 0.00 C ATOM 632 O TRP A 44 -9.371 -19.618 -10.146 1.00 0.00 O ATOM 633 CB TRP A 44 -9.127 -22.472 -10.367 1.00 0.00 C ATOM 634 CG TRP A 44 -8.661 -23.863 -10.059 1.00 0.00 C ATOM 635 CD1 TRP A 44 -8.419 -24.392 -8.823 1.00 0.00 C ATOM 636 CD2 TRP A 44 -8.380 -24.901 -11.003 1.00 0.00 C ATOM 637 NE1 TRP A 44 -8.004 -25.696 -8.943 1.00 0.00 N ATOM 638 CE2 TRP A 44 -7.972 -26.033 -10.270 1.00 0.00 C ATOM 639 CE3 TRP A 44 -8.433 -24.986 -12.398 1.00 0.00 C ATOM 640 CZ2 TRP A 44 -7.620 -27.231 -10.885 1.00 0.00 C ATOM 641 CZ3 TRP A 44 -8.084 -26.176 -13.007 1.00 0.00 C ATOM 642 CH2 TRP A 44 -7.682 -27.286 -12.252 1.00 0.00 C ATOM 0 H TRP A 44 -7.339 -21.948 -8.729 1.00 0.00 H new ATOM 0 HA TRP A 44 -7.475 -21.830 -11.582 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.697 -22.091 -9.520 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -9.806 -22.504 -11.219 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -8.537 -23.863 -7.889 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.759 -26.313 -8.169 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -8.741 -24.136 -12.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.309 -28.087 -10.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -8.122 -26.252 -14.084 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -7.416 -28.202 -12.758 1.00 0.00 H new TER 653 TRP A 44 HETATM 654 ZN ZN A 101 -4.555 -5.976 1.330 1.00 0.00 ZN