USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 267 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 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 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 10 MET CE :methyl -150:sc= -4.89! (180deg=-8.34!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 15:sc= -0.817 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.232 -3.907 13.080 1.00 0.00 N ATOM 2 CA GLY A 1 -5.024 -5.025 13.557 1.00 0.00 C ATOM 3 C GLY A 1 -6.194 -5.337 12.645 1.00 0.00 C ATOM 4 O GLY A 1 -7.346 -5.068 12.988 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.445 -3.734 13.737 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.853 -4.127 12.137 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.829 -3.058 13.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.388 -5.906 13.642 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.396 -4.802 14.557 1.00 0.00 H new ATOM 8 N SER A 2 -5.900 -5.905 11.480 1.00 0.00 N ATOM 9 CA SER A 2 -6.937 -6.248 10.514 1.00 0.00 C ATOM 10 C SER A 2 -7.936 -7.231 11.116 1.00 0.00 C ATOM 11 O SER A 2 -7.582 -8.057 11.956 1.00 0.00 O ATOM 12 CB SER A 2 -6.310 -6.848 9.253 1.00 0.00 C ATOM 13 OG SER A 2 -7.288 -7.064 8.250 1.00 0.00 O ATOM 0 H SER A 2 -4.953 -6.137 11.182 1.00 0.00 H new ATOM 0 HA SER A 2 -7.468 -5.334 10.248 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.537 -6.179 8.874 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.822 -7.791 9.499 1.00 0.00 H new ATOM 0 HG SER A 2 -6.862 -7.446 7.454 1.00 0.00 H new ATOM 19 N SER A 3 -9.188 -7.135 10.679 1.00 0.00 N ATOM 20 CA SER A 3 -10.241 -8.012 11.176 1.00 0.00 C ATOM 21 C SER A 3 -10.029 -9.444 10.694 1.00 0.00 C ATOM 22 O SER A 3 -9.300 -9.685 9.733 1.00 0.00 O ATOM 23 CB SER A 3 -11.612 -7.507 10.722 1.00 0.00 C ATOM 24 OG SER A 3 -11.845 -7.820 9.360 1.00 0.00 O ATOM 0 H SER A 3 -9.497 -6.458 9.981 1.00 0.00 H new ATOM 0 HA SER A 3 -10.201 -8.004 12.265 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.391 -7.954 11.340 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.672 -6.428 10.866 1.00 0.00 H new ATOM 0 HG SER A 3 -12.728 -7.488 9.095 1.00 0.00 H new ATOM 30 N GLY A 4 -10.672 -10.391 11.370 1.00 0.00 N ATOM 31 CA GLY A 4 -10.541 -11.788 10.997 1.00 0.00 C ATOM 32 C GLY A 4 -11.464 -12.172 9.858 1.00 0.00 C ATOM 33 O GLY A 4 -12.042 -13.259 9.858 1.00 0.00 O ATOM 0 H GLY A 4 -11.281 -10.216 12.169 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.509 -11.989 10.708 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.757 -12.414 11.863 1.00 0.00 H new ATOM 37 N SER A 5 -11.603 -11.279 8.884 1.00 0.00 N ATOM 38 CA SER A 5 -12.467 -11.528 7.736 1.00 0.00 C ATOM 39 C SER A 5 -11.856 -10.954 6.461 1.00 0.00 C ATOM 40 O SER A 5 -11.795 -9.737 6.282 1.00 0.00 O ATOM 41 CB SER A 5 -13.851 -10.919 7.970 1.00 0.00 C ATOM 42 OG SER A 5 -14.777 -11.367 6.995 1.00 0.00 O ATOM 0 H SER A 5 -11.128 -10.376 8.867 1.00 0.00 H new ATOM 0 HA SER A 5 -12.568 -12.607 7.617 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.207 -11.188 8.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.783 -9.832 7.939 1.00 0.00 H new ATOM 0 HG SER A 5 -15.654 -10.965 7.168 1.00 0.00 H new ATOM 48 N SER A 6 -11.405 -11.839 5.578 1.00 0.00 N ATOM 49 CA SER A 6 -10.795 -11.422 4.321 1.00 0.00 C ATOM 50 C SER A 6 -10.789 -12.567 3.313 1.00 0.00 C ATOM 51 O SER A 6 -10.306 -13.661 3.602 1.00 0.00 O ATOM 52 CB SER A 6 -9.365 -10.932 4.561 1.00 0.00 C ATOM 53 OG SER A 6 -8.756 -10.522 3.349 1.00 0.00 O ATOM 0 H SER A 6 -11.451 -12.849 5.710 1.00 0.00 H new ATOM 0 HA SER A 6 -11.388 -10.604 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.376 -10.100 5.266 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.776 -11.728 5.016 1.00 0.00 H new ATOM 0 HG SER A 6 -7.844 -10.212 3.530 1.00 0.00 H new ATOM 59 N GLY A 7 -11.332 -12.306 2.128 1.00 0.00 N ATOM 60 CA GLY A 7 -11.380 -13.324 1.094 1.00 0.00 C ATOM 61 C GLY A 7 -10.681 -12.891 -0.179 1.00 0.00 C ATOM 62 O GLY A 7 -9.452 -12.850 -0.237 1.00 0.00 O ATOM 0 H GLY A 7 -11.739 -11.409 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.917 -14.238 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.420 -13.562 0.871 1.00 0.00 H new ATOM 66 N ARG A 8 -11.464 -12.569 -1.203 1.00 0.00 N ATOM 67 CA ARG A 8 -10.912 -12.140 -2.482 1.00 0.00 C ATOM 68 C ARG A 8 -10.572 -10.652 -2.456 1.00 0.00 C ATOM 69 O ARG A 8 -11.421 -9.817 -2.146 1.00 0.00 O ATOM 70 CB ARG A 8 -11.903 -12.428 -3.612 1.00 0.00 C ATOM 71 CG ARG A 8 -11.346 -12.145 -4.997 1.00 0.00 C ATOM 72 CD ARG A 8 -10.664 -13.370 -5.585 1.00 0.00 C ATOM 73 NE ARG A 8 -9.378 -13.640 -4.947 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.627 -14.700 -5.225 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.032 -15.585 -6.126 1.00 0.00 N ATOM 76 NH2 ARG A 8 -7.469 -14.876 -4.602 1.00 0.00 N ATOM 0 H ARG A 8 -12.483 -12.597 -1.172 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.995 -12.702 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -12.208 -13.473 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -12.799 -11.826 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.153 -11.825 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.634 -11.322 -4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.315 -14.237 -5.470 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.514 -13.223 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.038 -12.978 -4.249 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.922 -15.452 -6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.454 -16.398 -6.338 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.154 -14.197 -3.909 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.893 -15.690 -4.816 1.00 0.00 H new ATOM 90 N ALA A 9 -9.325 -10.330 -2.784 1.00 0.00 N ATOM 91 CA ALA A 9 -8.874 -8.944 -2.800 1.00 0.00 C ATOM 92 C ALA A 9 -7.767 -8.739 -3.828 1.00 0.00 C ATOM 93 O ALA A 9 -7.341 -9.684 -4.492 1.00 0.00 O ATOM 94 CB ALA A 9 -8.395 -8.529 -1.416 1.00 0.00 C ATOM 0 H ALA A 9 -8.610 -11.010 -3.042 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.719 -8.316 -3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.061 -7.492 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.213 -8.629 -0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.567 -9.169 -1.110 1.00 0.00 H new ATOM 100 N MET A 10 -7.306 -7.499 -3.955 1.00 0.00 N ATOM 101 CA MET A 10 -6.247 -7.171 -4.903 1.00 0.00 C ATOM 102 C MET A 10 -4.899 -7.063 -4.197 1.00 0.00 C ATOM 103 O MET A 10 -4.809 -7.228 -2.980 1.00 0.00 O ATOM 104 CB MET A 10 -6.566 -5.859 -5.622 1.00 0.00 C ATOM 105 CG MET A 10 -6.251 -4.622 -4.797 1.00 0.00 C ATOM 106 SD MET A 10 -4.568 -4.027 -5.050 1.00 0.00 S ATOM 107 CE MET A 10 -4.015 -3.845 -3.357 1.00 0.00 C ATOM 0 H MET A 10 -7.649 -6.705 -3.414 1.00 0.00 H new ATOM 0 HA MET A 10 -6.189 -7.975 -5.637 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.001 -5.818 -6.553 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.623 -5.848 -5.889 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.954 -3.830 -5.054 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.397 -4.848 -3.741 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.280 -3.042 -3.299 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.866 -3.605 -2.720 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.561 -4.777 -3.020 1.00 0.00 H new ATOM 117 N LYS A 11 -3.853 -6.786 -4.968 1.00 0.00 N ATOM 118 CA LYS A 11 -2.510 -6.655 -4.417 1.00 0.00 C ATOM 119 C LYS A 11 -1.893 -5.313 -4.800 1.00 0.00 C ATOM 120 O LYS A 11 -1.946 -4.902 -5.960 1.00 0.00 O ATOM 121 CB LYS A 11 -1.619 -7.797 -4.912 1.00 0.00 C ATOM 122 CG LYS A 11 -0.193 -7.724 -4.397 1.00 0.00 C ATOM 123 CD LYS A 11 0.517 -9.061 -4.527 1.00 0.00 C ATOM 124 CE LYS A 11 2.014 -8.922 -4.300 1.00 0.00 C ATOM 125 NZ LYS A 11 2.721 -8.462 -5.528 1.00 0.00 N ATOM 0 H LYS A 11 -3.910 -6.648 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.584 -6.705 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.058 -8.747 -4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.603 -7.788 -6.002 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.357 -6.964 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.198 -7.414 -3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.103 -9.766 -3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.335 -9.476 -5.519 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.194 -8.215 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.424 -9.881 -3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.739 -8.380 -5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.570 -9.150 -6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.348 -7.535 -5.817 1.00 0.00 H new ATOM 139 N CYS A 12 -1.306 -4.635 -3.819 1.00 0.00 N ATOM 140 CA CYS A 12 -0.678 -3.340 -4.053 1.00 0.00 C ATOM 141 C CYS A 12 0.421 -3.452 -5.106 1.00 0.00 C ATOM 142 O CYS A 12 1.262 -4.350 -5.069 1.00 0.00 O ATOM 143 CB CYS A 12 -0.098 -2.789 -2.750 1.00 0.00 C ATOM 144 SG CYS A 12 0.480 -1.065 -2.864 1.00 0.00 S ATOM 0 H CYS A 12 -1.252 -4.961 -2.854 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.441 -2.654 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.857 -2.856 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.735 -3.420 -2.440 1.00 0.00 H new ATOM 149 N PRO A 13 0.417 -2.516 -6.067 1.00 0.00 N ATOM 150 CA PRO A 13 1.407 -2.487 -7.147 1.00 0.00 C ATOM 151 C PRO A 13 2.797 -2.107 -6.649 1.00 0.00 C ATOM 152 O PRO A 13 3.771 -2.155 -7.401 1.00 0.00 O ATOM 153 CB PRO A 13 0.867 -1.412 -8.094 1.00 0.00 C ATOM 154 CG PRO A 13 0.040 -0.525 -7.229 1.00 0.00 C ATOM 155 CD PRO A 13 -0.556 -1.415 -6.173 1.00 0.00 C ATOM 0 HA PRO A 13 1.529 -3.464 -7.614 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.678 -0.859 -8.568 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.271 -1.852 -8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.649 0.260 -6.780 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.740 -0.031 -7.809 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.674 -0.890 -5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.543 -1.777 -6.462 1.00 0.00 H new ATOM 163 N TYR A 14 2.883 -1.732 -5.378 1.00 0.00 N ATOM 164 CA TYR A 14 4.154 -1.342 -4.780 1.00 0.00 C ATOM 165 C TYR A 14 4.631 -2.393 -3.781 1.00 0.00 C ATOM 166 O TYR A 14 5.742 -2.911 -3.891 1.00 0.00 O ATOM 167 CB TYR A 14 4.021 0.014 -4.085 1.00 0.00 C ATOM 168 CG TYR A 14 4.013 1.186 -5.041 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.840 1.590 -5.666 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.179 1.888 -5.320 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.828 2.659 -6.541 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.176 2.959 -6.192 1.00 0.00 C ATOM 173 CZ TYR A 14 3.999 3.341 -6.800 1.00 0.00 C ATOM 174 OH TYR A 14 3.992 4.407 -7.670 1.00 0.00 O ATOM 0 H TYR A 14 2.087 -1.690 -4.741 1.00 0.00 H new ATOM 0 HA TYR A 14 4.892 -1.263 -5.578 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.100 0.025 -3.502 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.845 0.135 -3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.921 1.059 -5.464 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.103 1.591 -4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.907 2.959 -7.019 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.091 3.495 -6.397 1.00 0.00 H new ATOM 0 HH TYR A 14 3.069 4.696 -7.826 1.00 0.00 H new ATOM 184 N CYS A 15 3.781 -2.702 -2.807 1.00 0.00 N ATOM 185 CA CYS A 15 4.113 -3.690 -1.788 1.00 0.00 C ATOM 186 C CYS A 15 3.169 -4.887 -1.863 1.00 0.00 C ATOM 187 O CYS A 15 2.288 -4.943 -2.721 1.00 0.00 O ATOM 188 CB CYS A 15 4.045 -3.060 -0.395 1.00 0.00 C ATOM 189 SG CYS A 15 2.351 -2.744 0.196 1.00 0.00 S ATOM 0 H CYS A 15 2.857 -2.282 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 15 5.129 -4.038 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.549 -3.717 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.596 -2.120 -0.406 1.00 0.00 H new ATOM 194 N ASP A 16 3.360 -5.841 -0.959 1.00 0.00 N ATOM 195 CA ASP A 16 2.525 -7.036 -0.921 1.00 0.00 C ATOM 196 C ASP A 16 1.512 -6.956 0.217 1.00 0.00 C ATOM 197 O ASP A 16 1.709 -7.546 1.280 1.00 0.00 O ATOM 198 CB ASP A 16 3.393 -8.286 -0.761 1.00 0.00 C ATOM 199 CG ASP A 16 2.683 -9.546 -1.213 1.00 0.00 C ATOM 200 OD1 ASP A 16 1.443 -9.610 -1.076 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.366 -10.470 -1.702 1.00 0.00 O ATOM 0 H ASP A 16 4.086 -5.810 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 16 1.981 -7.099 -1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.311 -8.163 -1.336 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.684 -8.391 0.284 1.00 0.00 H new ATOM 206 N PHE A 17 0.429 -6.222 -0.013 1.00 0.00 N ATOM 207 CA PHE A 17 -0.614 -6.062 0.994 1.00 0.00 C ATOM 208 C PHE A 17 -1.973 -5.838 0.338 1.00 0.00 C ATOM 209 O PHE A 17 -2.205 -4.810 -0.299 1.00 0.00 O ATOM 210 CB PHE A 17 -0.283 -4.891 1.921 1.00 0.00 C ATOM 211 CG PHE A 17 -0.909 -5.007 3.281 1.00 0.00 C ATOM 212 CD1 PHE A 17 -2.281 -4.897 3.439 1.00 0.00 C ATOM 213 CD2 PHE A 17 -0.125 -5.228 4.402 1.00 0.00 C ATOM 214 CE1 PHE A 17 -2.859 -5.003 4.690 1.00 0.00 C ATOM 215 CE2 PHE A 17 -0.698 -5.336 5.656 1.00 0.00 C ATOM 216 CZ PHE A 17 -2.067 -5.224 5.799 1.00 0.00 C ATOM 0 H PHE A 17 0.250 -5.728 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.660 -6.979 1.582 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.799 -4.821 2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.616 -3.964 1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.906 -4.726 2.575 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.946 -5.317 4.295 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.930 -4.913 4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.076 -5.508 6.522 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.517 -5.309 6.777 1.00 0.00 H new ATOM 226 N TYR A 18 -2.868 -6.807 0.498 1.00 0.00 N ATOM 227 CA TYR A 18 -4.203 -6.718 -0.081 1.00 0.00 C ATOM 228 C TYR A 18 -5.075 -5.747 0.709 1.00 0.00 C ATOM 229 O TYR A 18 -5.060 -5.741 1.940 1.00 0.00 O ATOM 230 CB TYR A 18 -4.860 -8.099 -0.115 1.00 0.00 C ATOM 231 CG TYR A 18 -4.283 -9.018 -1.169 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.920 -9.284 -1.215 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.101 -9.617 -2.119 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.389 -10.123 -2.176 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.578 -10.458 -3.082 1.00 0.00 C ATOM 236 CZ TYR A 18 -3.222 -10.707 -3.107 1.00 0.00 C ATOM 237 OH TYR A 18 -2.697 -11.543 -4.067 1.00 0.00 O ATOM 0 H TYR A 18 -2.693 -7.663 1.024 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.106 -6.344 -1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.751 -8.568 0.863 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.928 -7.980 -0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.265 -8.828 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.163 -9.422 -2.104 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.327 -10.320 -2.198 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.228 -10.918 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.418 -11.872 -4.644 1.00 0.00 H new ATOM 247 N PHE A 19 -5.836 -4.927 -0.009 1.00 0.00 N ATOM 248 CA PHE A 19 -6.716 -3.951 0.623 1.00 0.00 C ATOM 249 C PHE A 19 -8.178 -4.252 0.307 1.00 0.00 C ATOM 250 O PHE A 19 -8.518 -4.619 -0.817 1.00 0.00 O ATOM 251 CB PHE A 19 -6.362 -2.537 0.156 1.00 0.00 C ATOM 252 CG PHE A 19 -5.305 -1.876 0.994 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.063 -2.468 1.159 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.554 -0.664 1.617 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.088 -1.862 1.929 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.582 -0.053 2.388 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.348 -0.654 2.545 1.00 0.00 C ATOM 0 H PHE A 19 -5.861 -4.919 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.575 -4.016 1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.021 -2.579 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.262 -1.922 0.170 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.854 -3.414 0.681 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.518 -0.191 1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.124 -2.333 2.049 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.787 0.893 2.867 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.588 -0.180 3.148 1.00 0.00 H new ATOM 267 N MET A 20 -9.038 -4.094 1.308 1.00 0.00 N ATOM 268 CA MET A 20 -10.463 -4.348 1.138 1.00 0.00 C ATOM 269 C MET A 20 -11.034 -3.503 0.004 1.00 0.00 C ATOM 270 O MET A 20 -10.526 -2.422 -0.296 1.00 0.00 O ATOM 271 CB MET A 20 -11.215 -4.053 2.438 1.00 0.00 C ATOM 272 CG MET A 20 -12.460 -4.904 2.627 1.00 0.00 C ATOM 273 SD MET A 20 -13.577 -4.234 3.873 1.00 0.00 S ATOM 274 CE MET A 20 -15.058 -3.981 2.900 1.00 0.00 C ATOM 0 H MET A 20 -8.772 -3.791 2.245 1.00 0.00 H new ATOM 0 HA MET A 20 -10.591 -5.400 0.884 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.543 -4.214 3.281 1.00 0.00 H new ATOM 0 HB3 MET A 20 -11.499 -3.001 2.453 1.00 0.00 H new ATOM 0 HG2 MET A 20 -12.988 -4.984 1.677 1.00 0.00 H new ATOM 0 HG3 MET A 20 -12.165 -5.913 2.914 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.843 -3.569 3.533 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.845 -3.287 2.087 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.389 -4.934 2.486 1.00 0.00 H new ATOM 284 N LYS A 21 -12.094 -4.002 -0.624 1.00 0.00 N ATOM 285 CA LYS A 21 -12.735 -3.293 -1.725 1.00 0.00 C ATOM 286 C LYS A 21 -13.304 -1.958 -1.255 1.00 0.00 C ATOM 287 O LYS A 21 -14.478 -1.864 -0.898 1.00 0.00 O ATOM 288 CB LYS A 21 -13.850 -4.150 -2.330 1.00 0.00 C ATOM 289 CG LYS A 21 -14.917 -4.555 -1.328 1.00 0.00 C ATOM 290 CD LYS A 21 -15.692 -5.774 -1.801 1.00 0.00 C ATOM 291 CE LYS A 21 -16.992 -5.941 -1.030 1.00 0.00 C ATOM 292 NZ LYS A 21 -18.113 -5.193 -1.664 1.00 0.00 N ATOM 0 H LYS A 21 -12.527 -4.895 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.980 -3.098 -2.487 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.319 -3.599 -3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.411 -5.048 -2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.451 -4.769 -0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.605 -3.724 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.908 -5.679 -2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.078 -6.667 -1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.247 -6.999 -0.974 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.855 -5.591 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -18.981 -5.332 -1.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.881 -4.180 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -18.261 -5.544 -2.632 1.00 0.00 H new ATOM 306 N ASN A 22 -12.465 -0.928 -1.258 1.00 0.00 N ATOM 307 CA ASN A 22 -12.885 0.402 -0.832 1.00 0.00 C ATOM 308 C ASN A 22 -12.804 1.394 -1.988 1.00 0.00 C ATOM 309 O ASN A 22 -13.738 2.156 -2.233 1.00 0.00 O ATOM 310 CB ASN A 22 -12.017 0.886 0.331 1.00 0.00 C ATOM 311 CG ASN A 22 -12.548 0.430 1.677 1.00 0.00 C ATOM 312 OD1 ASN A 22 -11.977 -0.455 2.314 1.00 0.00 O ATOM 313 ND2 ASN A 22 -13.646 1.034 2.115 1.00 0.00 N ATOM 0 H ASN A 22 -11.490 -0.989 -1.551 1.00 0.00 H new ATOM 0 HA ASN A 22 -13.922 0.340 -0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.000 0.516 0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.965 1.975 0.314 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.050 0.769 3.014 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.086 1.763 1.553 1.00 0.00 H new ATOM 320 N GLY A 23 -11.679 1.378 -2.697 1.00 0.00 N ATOM 321 CA GLY A 23 -11.497 2.280 -3.819 1.00 0.00 C ATOM 322 C GLY A 23 -10.629 3.473 -3.469 1.00 0.00 C ATOM 323 O GLY A 23 -9.624 3.733 -4.131 1.00 0.00 O ATOM 0 H GLY A 23 -10.891 0.757 -2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.045 1.736 -4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.471 2.631 -4.161 1.00 0.00 H new ATOM 327 N SER A 24 -11.019 4.201 -2.428 1.00 0.00 N ATOM 328 CA SER A 24 -10.273 5.376 -1.994 1.00 0.00 C ATOM 329 C SER A 24 -9.141 4.983 -1.050 1.00 0.00 C ATOM 330 O SER A 24 -7.999 5.413 -1.218 1.00 0.00 O ATOM 331 CB SER A 24 -11.206 6.373 -1.304 1.00 0.00 C ATOM 332 OG SER A 24 -10.635 7.670 -1.275 1.00 0.00 O ATOM 0 H SER A 24 -11.848 3.998 -1.869 1.00 0.00 H new ATOM 0 HA SER A 24 -9.839 5.847 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.161 6.404 -1.828 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.411 6.040 -0.287 1.00 0.00 H new ATOM 0 HG SER A 24 -11.251 8.289 -0.831 1.00 0.00 H new ATOM 338 N ASP A 25 -9.466 4.165 -0.055 1.00 0.00 N ATOM 339 CA ASP A 25 -8.478 3.712 0.917 1.00 0.00 C ATOM 340 C ASP A 25 -7.203 3.248 0.220 1.00 0.00 C ATOM 341 O ASP A 25 -6.131 3.822 0.416 1.00 0.00 O ATOM 342 CB ASP A 25 -9.051 2.577 1.768 1.00 0.00 C ATOM 343 CG ASP A 25 -8.168 2.240 2.952 1.00 0.00 C ATOM 344 OD1 ASP A 25 -7.573 3.171 3.533 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.070 1.043 3.298 1.00 0.00 O ATOM 0 H ASP A 25 -10.407 3.802 0.100 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.231 4.553 1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.041 2.859 2.126 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.177 1.689 1.148 1.00 0.00 H new ATOM 350 N LEU A 26 -7.326 2.205 -0.594 1.00 0.00 N ATOM 351 CA LEU A 26 -6.183 1.662 -1.320 1.00 0.00 C ATOM 352 C LEU A 26 -5.441 2.764 -2.070 1.00 0.00 C ATOM 353 O LEU A 26 -4.255 2.996 -1.836 1.00 0.00 O ATOM 354 CB LEU A 26 -6.644 0.583 -2.302 1.00 0.00 C ATOM 355 CG LEU A 26 -5.632 0.175 -3.374 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.410 -0.467 -2.738 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.273 -0.771 -4.379 1.00 0.00 C ATOM 0 H LEU A 26 -8.206 1.719 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.501 1.218 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.918 -0.305 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.548 0.935 -2.799 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.310 1.072 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.701 -0.751 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.938 0.243 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.713 -1.354 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.539 -1.051 -5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.623 -1.666 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.116 -0.275 -4.859 1.00 0.00 H new ATOM 369 N GLN A 27 -6.148 3.440 -2.969 1.00 0.00 N ATOM 370 CA GLN A 27 -5.556 4.519 -3.752 1.00 0.00 C ATOM 371 C GLN A 27 -4.604 5.351 -2.898 1.00 0.00 C ATOM 372 O GLN A 27 -3.486 5.655 -3.315 1.00 0.00 O ATOM 373 CB GLN A 27 -6.650 5.413 -4.336 1.00 0.00 C ATOM 374 CG GLN A 27 -6.200 6.212 -5.549 1.00 0.00 C ATOM 375 CD GLN A 27 -7.352 6.893 -6.261 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.300 7.358 -5.627 1.00 0.00 O ATOM 377 NE2 GLN A 27 -7.277 6.955 -7.585 1.00 0.00 N ATOM 0 H GLN A 27 -7.131 3.260 -3.174 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.988 4.073 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.503 4.794 -4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.995 6.102 -3.565 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.476 6.964 -5.235 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.688 5.549 -6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.473 6.556 -8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.024 7.401 -8.118 1.00 0.00 H new ATOM 386 N ARG A 28 -5.055 5.717 -1.703 1.00 0.00 N ATOM 387 CA ARG A 28 -4.244 6.515 -0.792 1.00 0.00 C ATOM 388 C ARG A 28 -2.980 5.763 -0.388 1.00 0.00 C ATOM 389 O ARG A 28 -1.872 6.294 -0.481 1.00 0.00 O ATOM 390 CB ARG A 28 -5.052 6.883 0.454 1.00 0.00 C ATOM 391 CG ARG A 28 -4.418 7.986 1.287 1.00 0.00 C ATOM 392 CD ARG A 28 -4.842 9.363 0.802 1.00 0.00 C ATOM 393 NE ARG A 28 -6.205 9.692 1.210 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.672 10.933 1.280 1.00 0.00 C ATOM 395 NH1 ARG A 28 -5.890 11.958 0.970 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.925 11.152 1.660 1.00 0.00 N ATOM 0 H ARG A 28 -5.978 5.474 -1.343 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.952 7.428 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.050 7.197 0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.173 5.995 1.074 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.702 7.864 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.332 7.901 1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.155 10.113 1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.770 9.403 -0.285 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.833 8.926 1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.927 11.794 0.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.252 12.910 1.025 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.530 10.366 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.282 12.106 1.713 1.00 0.00 H new ATOM 410 N HIS A 29 -3.152 4.524 0.061 1.00 0.00 N ATOM 411 CA HIS A 29 -2.025 3.698 0.479 1.00 0.00 C ATOM 412 C HIS A 29 -0.907 3.741 -0.558 1.00 0.00 C ATOM 413 O HIS A 29 0.237 4.067 -0.238 1.00 0.00 O ATOM 414 CB HIS A 29 -2.477 2.254 0.700 1.00 0.00 C ATOM 415 CG HIS A 29 -1.343 1.292 0.876 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.472 1.343 1.944 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.942 0.248 0.114 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.418 0.373 1.829 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.155 -0.306 0.728 1.00 0.00 N ATOM 0 H HIS A 29 -4.061 4.070 0.145 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.642 4.098 1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.117 2.213 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.083 1.938 -0.149 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.509 2.023 2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.399 -0.087 -0.805 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.224 0.170 2.519 1.00 0.00 H new ATOM 427 N ILE A 30 -1.244 3.407 -1.799 1.00 0.00 N ATOM 428 CA ILE A 30 -0.268 3.408 -2.882 1.00 0.00 C ATOM 429 C ILE A 30 0.495 4.727 -2.933 1.00 0.00 C ATOM 430 O ILE A 30 1.712 4.758 -2.750 1.00 0.00 O ATOM 431 CB ILE A 30 -0.941 3.164 -4.246 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.511 1.745 -4.311 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.053 3.394 -5.375 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.298 1.468 -5.573 1.00 0.00 C ATOM 0 H ILE A 30 -2.185 3.132 -2.080 1.00 0.00 H new ATOM 0 HA ILE A 30 0.429 2.595 -2.679 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.763 3.871 -4.362 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.692 1.029 -4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.155 1.581 -3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.437 3.218 -6.333 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.416 4.421 -5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.893 2.708 -5.266 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.672 0.444 -5.551 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.138 2.160 -5.637 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.652 1.600 -6.441 1.00 0.00 H new ATOM 446 N TRP A 31 -0.227 5.813 -3.181 1.00 0.00 N ATOM 447 CA TRP A 31 0.382 7.136 -3.254 1.00 0.00 C ATOM 448 C TRP A 31 1.472 7.293 -2.199 1.00 0.00 C ATOM 449 O TRP A 31 2.503 7.916 -2.447 1.00 0.00 O ATOM 450 CB TRP A 31 -0.681 8.221 -3.072 1.00 0.00 C ATOM 451 CG TRP A 31 -1.309 8.658 -4.360 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.696 8.770 -5.575 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.673 9.045 -4.560 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.597 9.202 -6.519 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.817 9.377 -5.921 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.788 9.141 -3.723 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.029 9.799 -6.461 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.990 9.559 -4.259 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.104 9.884 -5.618 1.00 0.00 C ATOM 0 H TRP A 31 -1.235 5.804 -3.335 1.00 0.00 H new ATOM 0 HA TRP A 31 0.837 7.245 -4.239 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.459 7.850 -2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.229 9.085 -2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.344 8.551 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.391 9.366 -7.504 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.711 8.893 -2.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.118 10.050 -7.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.857 9.637 -3.620 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.058 10.208 -6.007 1.00 0.00 H new ATOM 470 N ALA A 32 1.236 6.722 -1.022 1.00 0.00 N ATOM 471 CA ALA A 32 2.199 6.797 0.070 1.00 0.00 C ATOM 472 C ALA A 32 3.585 6.356 -0.389 1.00 0.00 C ATOM 473 O ALA A 32 4.566 7.082 -0.222 1.00 0.00 O ATOM 474 CB ALA A 32 1.734 5.947 1.243 1.00 0.00 C ATOM 0 H ALA A 32 0.387 6.203 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 32 2.265 7.836 0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.463 6.012 2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.768 6.310 1.595 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.638 4.909 0.925 1.00 0.00 H new ATOM 480 N HIS A 33 3.659 5.162 -0.969 1.00 0.00 N ATOM 481 CA HIS A 33 4.926 4.624 -1.452 1.00 0.00 C ATOM 482 C HIS A 33 5.719 5.691 -2.201 1.00 0.00 C ATOM 483 O HIS A 33 6.829 6.044 -1.805 1.00 0.00 O ATOM 484 CB HIS A 33 4.679 3.422 -2.364 1.00 0.00 C ATOM 485 CG HIS A 33 4.229 2.196 -1.631 1.00 0.00 C ATOM 486 ND1 HIS A 33 5.024 1.527 -0.724 1.00 0.00 N ATOM 487 CD2 HIS A 33 3.058 1.520 -1.672 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.362 0.491 -0.241 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.166 0.464 -0.800 1.00 0.00 N ATOM 0 H HIS A 33 2.857 4.549 -1.116 1.00 0.00 H new ATOM 0 HA HIS A 33 5.509 4.302 -0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.926 3.688 -3.106 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.596 3.194 -2.907 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.975 1.791 -0.466 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.198 1.765 -2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.735 -0.214 0.487 1.00 0.00 H new ATOM 497 N GLU A 34 5.140 6.200 -3.284 1.00 0.00 N ATOM 498 CA GLU A 34 5.794 7.226 -4.089 1.00 0.00 C ATOM 499 C GLU A 34 6.330 8.350 -3.206 1.00 0.00 C ATOM 500 O GLU A 34 7.527 8.634 -3.202 1.00 0.00 O ATOM 501 CB GLU A 34 4.820 7.794 -5.122 1.00 0.00 C ATOM 502 CG GLU A 34 4.250 6.746 -6.063 1.00 0.00 C ATOM 503 CD GLU A 34 3.172 7.303 -6.973 1.00 0.00 C ATOM 504 OE1 GLU A 34 1.996 7.322 -6.555 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.505 7.719 -8.102 1.00 0.00 O ATOM 0 H GLU A 34 4.220 5.919 -3.624 1.00 0.00 H new ATOM 0 HA GLU A 34 6.633 6.764 -4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.999 8.288 -4.602 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.331 8.558 -5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.055 6.332 -6.671 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.837 5.924 -5.478 1.00 0.00 H new ATOM 512 N GLY A 35 5.433 8.987 -2.459 1.00 0.00 N ATOM 513 CA GLY A 35 5.834 10.072 -1.584 1.00 0.00 C ATOM 514 C GLY A 35 4.854 11.229 -1.608 1.00 0.00 C ATOM 515 O GLY A 35 5.242 12.376 -1.830 1.00 0.00 O ATOM 0 H GLY A 35 4.436 8.771 -2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.925 9.698 -0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.820 10.429 -1.881 1.00 0.00 H new ATOM 519 N VAL A 36 3.579 10.927 -1.382 1.00 0.00 N ATOM 520 CA VAL A 36 2.541 11.951 -1.380 1.00 0.00 C ATOM 521 C VAL A 36 2.110 12.293 0.041 1.00 0.00 C ATOM 522 O VAL A 36 1.977 11.413 0.891 1.00 0.00 O ATOM 523 CB VAL A 36 1.307 11.500 -2.185 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.217 12.559 -2.130 1.00 0.00 C ATOM 525 CG2 VAL A 36 1.693 11.193 -3.624 1.00 0.00 C ATOM 0 H VAL A 36 3.241 9.982 -1.198 1.00 0.00 H new ATOM 0 HA VAL A 36 2.968 12.837 -1.850 1.00 0.00 H new ATOM 0 HB VAL A 36 0.915 10.587 -1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.646 12.223 -2.704 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.078 12.724 -1.094 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.593 13.491 -2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.809 10.876 -4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.110 12.087 -4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.436 10.396 -3.639 1.00 0.00 H new ATOM 535 N LYS A 37 1.892 13.580 0.294 1.00 0.00 N ATOM 536 CA LYS A 37 1.473 14.041 1.612 1.00 0.00 C ATOM 537 C LYS A 37 0.549 13.025 2.276 1.00 0.00 C ATOM 538 O LYS A 37 -0.626 12.957 1.917 1.00 0.00 O ATOM 539 CB LYS A 37 0.767 15.394 1.501 1.00 0.00 C ATOM 540 CG LYS A 37 0.932 16.269 2.732 1.00 0.00 C ATOM 541 CD LYS A 37 -0.235 17.229 2.894 1.00 0.00 C ATOM 542 CE LYS A 37 0.012 18.536 2.157 1.00 0.00 C ATOM 543 NZ LYS A 37 -1.084 19.517 2.385 1.00 0.00 N ATOM 0 H LYS A 37 1.999 14.322 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 37 2.364 14.153 2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.155 15.926 0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.295 15.227 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.013 15.640 3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.861 16.834 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.145 16.764 2.516 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.396 17.432 3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.958 18.965 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.106 18.339 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.878 20.394 1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.983 19.118 2.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.158 19.725 3.401 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.512 -0.740 -0.799 1.00 0.00 ZN