USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 614 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 18 HIS HD1 : A 18 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 56 HIS HD1 : A 56 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -55:sc= 0.393 USER MOD Single : A 3 SER OG : rot 69:sc= 0.144 USER MOD Single : A 5 SER OG : rot 39:sc= 1.02 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0833 USER MOD Single : A 16 SER OG : rot -33:sc= 0.529 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0614) USER MOD Single : A 23 HIS : no HD1:sc= -1.8! K(o=-1.8!,f=0.049) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 151:sc= 0.223 USER MOD Single : A 33 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.016) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 44 GLN : amide:sc= -0.838 K(o=-0.84,f=-0.17) USER MOD Single : A 46 MET CE :methyl 163:sc= -1.22 (180deg=-1.51) USER MOD Single : A 47 LYS NZ :NH3+ -156:sc= -0.0779 (180deg=-0.515) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -167:sc= -0.149 (180deg=-0.323) USER MOD Single : A 54 ASN : amide:sc= -0.211 K(o=-0.21,f=-5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 62 ASN : amide:sc= -1.63 K(o=-1.6,f=-0.23) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl -153:sc= -0.11 (180deg=-0.242) USER MOD Single : A 71 HIS : no HD1:sc= -0.0761 X(o=-0.076,f=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 42.775 37.251 17.057 1.00 0.00 N ATOM 2 CA GLY A 1 41.717 36.531 16.373 1.00 0.00 C ATOM 3 C GLY A 1 42.252 35.551 15.348 1.00 0.00 C ATOM 4 O GLY A 1 43.099 34.714 15.662 1.00 0.00 O ATOM 0 H1 GLY A 1 42.358 37.908 17.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 43.392 36.575 17.551 1.00 0.00 H new ATOM 0 H3 GLY A 1 43.335 37.787 16.363 1.00 0.00 H new ATOM 0 HA2 GLY A 1 41.115 35.993 17.106 1.00 0.00 H new ATOM 0 HA3 GLY A 1 41.057 37.244 15.879 1.00 0.00 H new ATOM 8 N SER A 2 41.756 35.652 14.119 1.00 0.00 N ATOM 9 CA SER A 2 42.186 34.763 13.045 1.00 0.00 C ATOM 10 C SER A 2 41.973 33.303 13.432 1.00 0.00 C ATOM 11 O SER A 2 42.824 32.451 13.173 1.00 0.00 O ATOM 12 CB SER A 2 43.659 35.006 12.713 1.00 0.00 C ATOM 13 OG SER A 2 44.040 34.305 11.542 1.00 0.00 O ATOM 0 H SER A 2 41.056 36.340 13.842 1.00 0.00 H new ATOM 0 HA SER A 2 41.583 34.979 12.163 1.00 0.00 H new ATOM 0 HB2 SER A 2 43.833 36.073 12.574 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.281 34.688 13.550 1.00 0.00 H new ATOM 0 HG SER A 2 43.834 33.353 11.649 1.00 0.00 H new ATOM 19 N SER A 3 40.832 33.021 14.052 1.00 0.00 N ATOM 20 CA SER A 3 40.508 31.665 14.479 1.00 0.00 C ATOM 21 C SER A 3 39.017 31.386 14.315 1.00 0.00 C ATOM 22 O SER A 3 38.180 32.245 14.588 1.00 0.00 O ATOM 23 CB SER A 3 40.922 31.453 15.936 1.00 0.00 C ATOM 24 OG SER A 3 42.310 31.678 16.110 1.00 0.00 O ATOM 0 H SER A 3 40.116 33.714 14.270 1.00 0.00 H new ATOM 0 HA SER A 3 41.061 30.970 13.848 1.00 0.00 H new ATOM 0 HB2 SER A 3 40.358 32.128 16.579 1.00 0.00 H new ATOM 0 HB3 SER A 3 40.674 30.437 16.244 1.00 0.00 H new ATOM 0 HG SER A 3 42.504 32.631 15.992 1.00 0.00 H new ATOM 30 N GLY A 4 38.693 30.176 13.867 1.00 0.00 N ATOM 31 CA GLY A 4 37.304 29.804 13.675 1.00 0.00 C ATOM 32 C GLY A 4 36.955 29.603 12.214 1.00 0.00 C ATOM 33 O GLY A 4 36.116 30.318 11.665 1.00 0.00 O ATOM 0 H GLY A 4 39.368 29.448 13.634 1.00 0.00 H new ATOM 0 HA2 GLY A 4 37.098 28.885 14.224 1.00 0.00 H new ATOM 0 HA3 GLY A 4 36.662 30.578 14.096 1.00 0.00 H new ATOM 37 N SER A 5 37.600 28.629 11.581 1.00 0.00 N ATOM 38 CA SER A 5 37.357 28.340 10.173 1.00 0.00 C ATOM 39 C SER A 5 36.938 26.885 9.981 1.00 0.00 C ATOM 40 O SER A 5 37.771 25.980 10.005 1.00 0.00 O ATOM 41 CB SER A 5 38.611 28.634 9.346 1.00 0.00 C ATOM 42 OG SER A 5 39.688 27.802 9.739 1.00 0.00 O ATOM 0 H SER A 5 38.295 28.026 12.021 1.00 0.00 H new ATOM 0 HA SER A 5 36.545 28.982 9.831 1.00 0.00 H new ATOM 0 HB2 SER A 5 38.397 28.481 8.288 1.00 0.00 H new ATOM 0 HB3 SER A 5 38.893 29.680 9.466 1.00 0.00 H new ATOM 0 HG SER A 5 39.351 26.904 9.940 1.00 0.00 H new ATOM 48 N SER A 6 35.640 26.670 9.791 1.00 0.00 N ATOM 49 CA SER A 6 35.108 25.326 9.600 1.00 0.00 C ATOM 50 C SER A 6 33.631 25.375 9.222 1.00 0.00 C ATOM 51 O SER A 6 32.947 26.366 9.476 1.00 0.00 O ATOM 52 CB SER A 6 35.295 24.495 10.870 1.00 0.00 C ATOM 53 OG SER A 6 34.522 25.016 11.938 1.00 0.00 O ATOM 0 H SER A 6 34.938 27.409 9.765 1.00 0.00 H new ATOM 0 HA SER A 6 35.658 24.857 8.784 1.00 0.00 H new ATOM 0 HB2 SER A 6 35.006 23.462 10.678 1.00 0.00 H new ATOM 0 HB3 SER A 6 36.348 24.485 11.150 1.00 0.00 H new ATOM 0 HG SER A 6 34.657 24.467 12.738 1.00 0.00 H new ATOM 59 N GLY A 7 33.145 24.297 8.614 1.00 0.00 N ATOM 60 CA GLY A 7 31.753 24.237 8.211 1.00 0.00 C ATOM 61 C GLY A 7 31.556 23.473 6.917 1.00 0.00 C ATOM 62 O GLY A 7 32.315 23.646 5.964 1.00 0.00 O ATOM 0 H GLY A 7 33.691 23.464 8.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 31.169 23.764 9.001 1.00 0.00 H new ATOM 0 HA3 GLY A 7 31.368 25.250 8.093 1.00 0.00 H new ATOM 66 N GLY A 8 30.535 22.622 6.883 1.00 0.00 N ATOM 67 CA GLY A 8 30.261 21.839 5.692 1.00 0.00 C ATOM 68 C GLY A 8 29.507 20.560 5.999 1.00 0.00 C ATOM 69 O GLY A 8 30.007 19.455 5.792 1.00 0.00 O ATOM 0 H GLY A 8 29.893 22.461 7.659 1.00 0.00 H new ATOM 0 HA2 GLY A 8 29.681 22.440 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 8 31.201 21.593 5.198 1.00 0.00 H new ATOM 73 N PRO A 9 28.274 20.703 6.508 1.00 0.00 N ATOM 74 CA PRO A 9 27.424 19.561 6.856 1.00 0.00 C ATOM 75 C PRO A 9 26.935 18.806 5.625 1.00 0.00 C ATOM 76 O PRO A 9 26.661 19.405 4.586 1.00 0.00 O ATOM 77 CB PRO A 9 26.246 20.206 7.591 1.00 0.00 C ATOM 78 CG PRO A 9 26.191 21.600 7.068 1.00 0.00 C ATOM 79 CD PRO A 9 27.614 21.991 6.781 1.00 0.00 C ATOM 0 HA PRO A 9 27.960 18.820 7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 25.316 19.672 7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 9 26.398 20.194 8.670 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.582 21.655 6.166 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.741 22.273 7.798 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.681 22.666 5.927 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.069 22.504 7.629 1.00 0.00 H new ATOM 87 N ASP A 10 26.827 17.488 5.750 1.00 0.00 N ATOM 88 CA ASP A 10 26.369 16.650 4.648 1.00 0.00 C ATOM 89 C ASP A 10 25.757 15.353 5.168 1.00 0.00 C ATOM 90 O ASP A 10 26.237 14.774 6.143 1.00 0.00 O ATOM 91 CB ASP A 10 27.529 16.337 3.701 1.00 0.00 C ATOM 92 CG ASP A 10 28.469 17.514 3.528 1.00 0.00 C ATOM 93 OD1 ASP A 10 28.216 18.350 2.635 1.00 0.00 O ATOM 94 OD2 ASP A 10 29.457 17.599 4.287 1.00 0.00 O ATOM 0 H ASP A 10 27.050 16.977 6.604 1.00 0.00 H new ATOM 0 HA ASP A 10 25.602 17.199 4.102 1.00 0.00 H new ATOM 0 HB2 ASP A 10 28.087 15.483 4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 10 27.132 16.047 2.728 1.00 0.00 H new ATOM 99 N THR A 11 24.692 14.902 4.512 1.00 0.00 N ATOM 100 CA THR A 11 24.012 13.676 4.909 1.00 0.00 C ATOM 101 C THR A 11 23.029 13.220 3.837 1.00 0.00 C ATOM 102 O THR A 11 22.628 14.003 2.976 1.00 0.00 O ATOM 103 CB THR A 11 23.256 13.858 6.239 1.00 0.00 C ATOM 104 OG1 THR A 11 22.680 12.613 6.650 1.00 0.00 O ATOM 105 CG2 THR A 11 22.163 14.907 6.101 1.00 0.00 C ATOM 0 H THR A 11 24.282 15.368 3.703 1.00 0.00 H new ATOM 0 HA THR A 11 24.782 12.916 5.038 1.00 0.00 H new ATOM 0 HB THR A 11 23.968 14.195 6.993 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.203 12.737 7.497 1.00 0.00 H new ATOM 0 HG21 THR A 11 21.643 15.018 7.053 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.608 15.861 5.817 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.454 14.595 5.334 1.00 0.00 H new ATOM 113 N ASP A 12 22.644 11.950 3.896 1.00 0.00 N ATOM 114 CA ASP A 12 21.706 11.390 2.931 1.00 0.00 C ATOM 115 C ASP A 12 20.360 12.106 3.002 1.00 0.00 C ATOM 116 O ASP A 12 20.167 13.006 3.820 1.00 0.00 O ATOM 117 CB ASP A 12 21.514 9.893 3.182 1.00 0.00 C ATOM 118 CG ASP A 12 21.270 9.578 4.644 1.00 0.00 C ATOM 119 OD1 ASP A 12 20.112 9.707 5.093 1.00 0.00 O ATOM 120 OD2 ASP A 12 22.237 9.204 5.341 1.00 0.00 O ATOM 0 H ASP A 12 22.967 11.289 4.602 1.00 0.00 H new ATOM 0 HA ASP A 12 22.122 11.533 1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 12 20.672 9.533 2.590 1.00 0.00 H new ATOM 0 HB3 ASP A 12 22.397 9.354 2.840 1.00 0.00 H new ATOM 125 N ASP A 13 19.434 11.702 2.140 1.00 0.00 N ATOM 126 CA ASP A 13 18.107 12.305 2.105 1.00 0.00 C ATOM 127 C ASP A 13 17.050 11.320 2.595 1.00 0.00 C ATOM 128 O ASP A 13 16.493 10.535 1.826 1.00 0.00 O ATOM 129 CB ASP A 13 17.771 12.768 0.686 1.00 0.00 C ATOM 130 CG ASP A 13 18.887 13.586 0.065 1.00 0.00 C ATOM 131 OD1 ASP A 13 19.589 14.296 0.815 1.00 0.00 O ATOM 132 OD2 ASP A 13 19.057 13.517 -1.170 1.00 0.00 O ATOM 0 H ASP A 13 19.578 10.959 1.456 1.00 0.00 H new ATOM 0 HA ASP A 13 18.110 13.169 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 13 17.571 11.898 0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 13 16.857 13.362 0.707 1.00 0.00 H new ATOM 137 N PRO A 14 16.766 11.360 3.905 1.00 0.00 N ATOM 138 CA PRO A 14 15.774 10.478 4.527 1.00 0.00 C ATOM 139 C PRO A 14 14.349 10.821 4.108 1.00 0.00 C ATOM 140 O PRO A 14 13.432 10.016 4.274 1.00 0.00 O ATOM 141 CB PRO A 14 15.966 10.729 6.025 1.00 0.00 C ATOM 142 CG PRO A 14 16.540 12.101 6.108 1.00 0.00 C ATOM 143 CD PRO A 14 17.390 12.270 4.880 1.00 0.00 C ATOM 0 HA PRO A 14 15.913 9.438 4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 14 15.020 10.662 6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 14 16.636 9.992 6.467 1.00 0.00 H new ATOM 0 HG2 PRO A 14 15.751 12.852 6.143 1.00 0.00 H new ATOM 0 HG3 PRO A 14 17.135 12.221 7.014 1.00 0.00 H new ATOM 0 HD2 PRO A 14 17.386 13.301 4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 14 18.429 12.003 5.071 1.00 0.00 H new ATOM 151 N ARG A 15 14.169 12.019 3.563 1.00 0.00 N ATOM 152 CA ARG A 15 12.855 12.469 3.120 1.00 0.00 C ATOM 153 C ARG A 15 12.435 11.746 1.844 1.00 0.00 C ATOM 154 O ARG A 15 11.299 11.286 1.724 1.00 0.00 O ATOM 155 CB ARG A 15 12.862 13.980 2.885 1.00 0.00 C ATOM 156 CG ARG A 15 12.967 14.795 4.163 1.00 0.00 C ATOM 157 CD ARG A 15 11.597 15.085 4.754 1.00 0.00 C ATOM 158 NE ARG A 15 11.653 16.114 5.789 1.00 0.00 N ATOM 159 CZ ARG A 15 10.679 16.990 6.007 1.00 0.00 C ATOM 160 NH1 ARG A 15 9.579 16.962 5.268 1.00 0.00 N ATOM 161 NH2 ARG A 15 10.804 17.898 6.967 1.00 0.00 N ATOM 0 H ARG A 15 14.917 12.696 3.417 1.00 0.00 H new ATOM 0 HA ARG A 15 12.135 12.234 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.698 14.234 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.950 14.261 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.571 14.255 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 15 13.481 15.734 3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.921 15.405 3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.183 14.169 5.176 1.00 0.00 H new ATOM 0 HE ARG A 15 12.486 16.162 6.376 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.479 16.266 4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.833 17.636 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.649 17.923 7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.055 18.570 7.134 1.00 0.00 H new ATOM 175 N SER A 16 13.358 11.650 0.893 1.00 0.00 N ATOM 176 CA SER A 16 13.083 10.987 -0.376 1.00 0.00 C ATOM 177 C SER A 16 12.751 9.514 -0.159 1.00 0.00 C ATOM 178 O SER A 16 11.960 8.927 -0.898 1.00 0.00 O ATOM 179 CB SER A 16 14.283 11.118 -1.316 1.00 0.00 C ATOM 180 OG SER A 16 15.450 10.568 -0.732 1.00 0.00 O ATOM 0 H SER A 16 14.304 12.023 0.977 1.00 0.00 H new ATOM 0 HA SER A 16 12.220 11.473 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.069 10.610 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.451 12.169 -1.552 1.00 0.00 H new ATOM 0 HG SER A 16 15.427 10.707 0.238 1.00 0.00 H new ATOM 186 N LYS A 17 13.362 8.921 0.861 1.00 0.00 N ATOM 187 CA LYS A 17 13.133 7.516 1.179 1.00 0.00 C ATOM 188 C LYS A 17 11.649 7.175 1.099 1.00 0.00 C ATOM 189 O LYS A 17 10.792 8.027 1.340 1.00 0.00 O ATOM 190 CB LYS A 17 13.667 7.195 2.577 1.00 0.00 C ATOM 191 CG LYS A 17 15.181 7.102 2.643 1.00 0.00 C ATOM 192 CD LYS A 17 15.683 5.774 2.103 1.00 0.00 C ATOM 193 CE LYS A 17 17.197 5.664 2.210 1.00 0.00 C ATOM 194 NZ LYS A 17 17.697 4.363 1.687 1.00 0.00 N ATOM 0 H LYS A 17 14.020 9.392 1.482 1.00 0.00 H new ATOM 0 HA LYS A 17 13.666 6.911 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.328 7.964 3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.238 6.251 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.622 7.918 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.509 7.223 3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.218 4.957 2.655 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.382 5.667 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.660 6.480 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.496 5.776 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.732 4.327 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.275 3.584 2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.434 4.267 0.685 1.00 0.00 H new ATOM 208 N HIS A 18 11.350 5.925 0.761 1.00 0.00 N ATOM 209 CA HIS A 18 9.968 5.471 0.652 1.00 0.00 C ATOM 210 C HIS A 18 9.430 5.038 2.012 1.00 0.00 C ATOM 211 O HIS A 18 10.126 4.381 2.786 1.00 0.00 O ATOM 212 CB HIS A 18 9.866 4.314 -0.343 1.00 0.00 C ATOM 213 CG HIS A 18 9.692 4.758 -1.762 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.488 5.199 -2.271 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.578 4.828 -2.783 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.642 5.520 -3.543 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.901 5.305 -3.878 1.00 0.00 N ATOM 0 H HIS A 18 12.046 5.208 0.558 1.00 0.00 H new ATOM 0 HA HIS A 18 9.365 6.304 0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.765 3.703 -0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.025 3.679 -0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.623 4.559 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.869 5.895 -4.198 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.305 5.467 -4.800 1.00 0.00 H new ATOM 225 N LYS A 19 8.187 5.411 2.296 1.00 0.00 N ATOM 226 CA LYS A 19 7.553 5.061 3.562 1.00 0.00 C ATOM 227 C LYS A 19 6.667 3.829 3.406 1.00 0.00 C ATOM 228 O LYS A 19 5.583 3.755 3.983 1.00 0.00 O ATOM 229 CB LYS A 19 6.723 6.237 4.083 1.00 0.00 C ATOM 230 CG LYS A 19 7.555 7.454 4.447 1.00 0.00 C ATOM 231 CD LYS A 19 6.680 8.669 4.710 1.00 0.00 C ATOM 232 CE LYS A 19 7.514 9.895 5.045 1.00 0.00 C ATOM 233 NZ LYS A 19 6.714 10.935 5.750 1.00 0.00 N ATOM 0 H LYS A 19 7.598 5.956 1.666 1.00 0.00 H new ATOM 0 HA LYS A 19 8.339 4.832 4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.993 6.520 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.162 5.915 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.152 7.236 5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.252 7.674 3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.067 8.874 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.998 8.456 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.358 9.601 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.927 10.315 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.319 11.754 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.923 11.235 5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.340 10.543 6.638 1.00 0.00 H new ATOM 247 N PHE A 20 7.137 2.864 2.622 1.00 0.00 N ATOM 248 CA PHE A 20 6.387 1.635 2.390 1.00 0.00 C ATOM 249 C PHE A 20 6.077 0.931 3.707 1.00 0.00 C ATOM 250 O PHE A 20 6.943 0.793 4.571 1.00 0.00 O ATOM 251 CB PHE A 20 7.174 0.699 1.471 1.00 0.00 C ATOM 252 CG PHE A 20 7.358 1.238 0.081 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.277 1.725 -0.636 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.612 1.257 -0.508 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.444 2.223 -1.915 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.784 1.753 -1.787 1.00 0.00 C ATOM 257 CZ PHE A 20 7.699 2.236 -2.491 1.00 0.00 C ATOM 0 H PHE A 20 8.033 2.909 2.137 1.00 0.00 H new ATOM 0 HA PHE A 20 5.445 1.898 1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.153 0.510 1.911 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.659 -0.260 1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.293 1.716 -0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.464 0.880 0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.594 2.601 -2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.767 1.763 -2.235 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.832 2.623 -3.490 1.00 0.00 H new ATOM 267 N LYS A 21 4.833 0.486 3.855 1.00 0.00 N ATOM 268 CA LYS A 21 4.406 -0.205 5.065 1.00 0.00 C ATOM 269 C LYS A 21 3.702 -1.515 4.724 1.00 0.00 C ATOM 270 O LYS A 21 2.740 -1.531 3.955 1.00 0.00 O ATOM 271 CB LYS A 21 3.474 0.689 5.886 1.00 0.00 C ATOM 272 CG LYS A 21 4.204 1.603 6.854 1.00 0.00 C ATOM 273 CD LYS A 21 4.632 0.859 8.108 1.00 0.00 C ATOM 274 CE LYS A 21 3.454 0.611 9.038 1.00 0.00 C ATOM 275 NZ LYS A 21 3.031 1.854 9.741 1.00 0.00 N ATOM 0 H LYS A 21 4.103 0.592 3.151 1.00 0.00 H new ATOM 0 HA LYS A 21 5.293 -0.433 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.876 1.297 5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.781 0.060 6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.081 2.027 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.557 2.436 7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.085 -0.093 7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.395 1.435 8.631 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.616 0.215 8.465 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.725 -0.148 9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.345 1.616 10.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.862 2.310 10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.591 2.505 9.060 1.00 0.00 H new ATOM 289 N ILE A 22 4.185 -2.609 5.302 1.00 0.00 N ATOM 290 CA ILE A 22 3.599 -3.922 5.061 1.00 0.00 C ATOM 291 C ILE A 22 2.133 -3.955 5.477 1.00 0.00 C ATOM 292 O ILE A 22 1.806 -3.788 6.653 1.00 0.00 O ATOM 293 CB ILE A 22 4.361 -5.026 5.818 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.824 -6.405 5.429 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.250 -4.812 7.320 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.224 -6.839 4.036 1.00 0.00 C ATOM 0 H ILE A 22 4.980 -2.613 5.940 1.00 0.00 H new ATOM 0 HA ILE A 22 3.674 -4.109 3.990 1.00 0.00 H new ATOM 0 HB ILE A 22 5.414 -4.976 5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.183 -7.142 6.147 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.736 -6.395 5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.794 -5.600 7.841 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.676 -3.843 7.582 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.201 -4.839 7.615 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.808 -7.825 3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.841 -6.124 3.308 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.311 -6.882 3.966 1.00 0.00 H new ATOM 308 N HIS A 23 1.252 -4.172 4.506 1.00 0.00 N ATOM 309 CA HIS A 23 -0.181 -4.230 4.772 1.00 0.00 C ATOM 310 C HIS A 23 -0.861 -5.251 3.865 1.00 0.00 C ATOM 311 O HIS A 23 -0.300 -5.670 2.853 1.00 0.00 O ATOM 312 CB HIS A 23 -0.814 -2.852 4.573 1.00 0.00 C ATOM 313 CG HIS A 23 -2.170 -2.721 5.193 1.00 0.00 C ATOM 314 ND1 HIS A 23 -3.118 -1.823 4.748 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.737 -3.381 6.230 1.00 0.00 C ATOM 316 CE1 HIS A 23 -4.209 -1.936 5.485 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.004 -2.875 6.391 1.00 0.00 N ATOM 0 H HIS A 23 1.505 -4.311 3.528 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.321 -4.540 5.808 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.155 -2.094 4.997 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.890 -2.647 3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.279 -4.160 6.821 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.114 -1.359 5.367 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.677 -3.176 7.096 1.00 0.00 H new ATOM 325 N THR A 24 -2.075 -5.649 4.236 1.00 0.00 N ATOM 326 CA THR A 24 -2.831 -6.622 3.458 1.00 0.00 C ATOM 327 C THR A 24 -3.792 -5.931 2.498 1.00 0.00 C ATOM 328 O THR A 24 -4.149 -4.769 2.691 1.00 0.00 O ATOM 329 CB THR A 24 -3.629 -7.572 4.370 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.576 -6.828 5.144 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.700 -8.339 5.299 1.00 0.00 C ATOM 0 H THR A 24 -2.555 -5.312 5.071 1.00 0.00 H new ATOM 0 HA THR A 24 -2.106 -7.202 2.887 1.00 0.00 H new ATOM 0 HB THR A 24 -4.157 -8.286 3.738 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.080 -7.440 5.720 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.287 -9.003 5.933 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.999 -8.928 4.708 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.148 -7.636 5.923 1.00 0.00 H new ATOM 339 N TYR A 25 -4.208 -6.653 1.463 1.00 0.00 N ATOM 340 CA TYR A 25 -5.127 -6.108 0.471 1.00 0.00 C ATOM 341 C TYR A 25 -6.393 -6.955 0.379 1.00 0.00 C ATOM 342 O TYR A 25 -6.390 -8.136 0.722 1.00 0.00 O ATOM 343 CB TYR A 25 -4.448 -6.035 -0.898 1.00 0.00 C ATOM 344 CG TYR A 25 -3.126 -5.302 -0.879 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.058 -5.775 -0.125 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.944 -4.138 -1.615 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.848 -5.108 -0.104 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.737 -3.466 -1.601 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.692 -3.955 -0.845 1.00 0.00 C ATOM 350 OH TYR A 25 0.511 -3.288 -0.827 1.00 0.00 O ATOM 0 H TYR A 25 -3.923 -7.617 1.289 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.406 -5.102 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.287 -7.047 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.118 -5.540 -1.601 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.176 -6.679 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.760 -3.752 -2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.029 -5.487 0.489 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.612 -2.562 -2.179 1.00 0.00 H new ATOM 0 HH TYR A 25 0.455 -2.497 -1.402 1.00 0.00 H new ATOM 360 N GLY A 26 -7.475 -6.340 -0.089 1.00 0.00 N ATOM 361 CA GLY A 26 -8.734 -7.050 -0.219 1.00 0.00 C ATOM 362 C GLY A 26 -9.048 -7.414 -1.656 1.00 0.00 C ATOM 363 O GLY A 26 -9.883 -8.280 -1.916 1.00 0.00 O ATOM 0 H GLY A 26 -7.502 -5.363 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.700 -7.958 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.539 -6.433 0.180 1.00 0.00 H new ATOM 367 N SER A 27 -8.378 -6.751 -2.593 1.00 0.00 N ATOM 368 CA SER A 27 -8.595 -7.005 -4.013 1.00 0.00 C ATOM 369 C SER A 27 -7.291 -7.405 -4.697 1.00 0.00 C ATOM 370 O SER A 27 -6.195 -7.158 -4.195 1.00 0.00 O ATOM 371 CB SER A 27 -9.181 -5.765 -4.691 1.00 0.00 C ATOM 372 OG SER A 27 -8.701 -4.578 -4.085 1.00 0.00 O ATOM 0 H SER A 27 -7.680 -6.034 -2.395 1.00 0.00 H new ATOM 0 HA SER A 27 -9.302 -7.829 -4.107 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.920 -5.768 -5.749 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.269 -5.794 -4.631 1.00 0.00 H new ATOM 0 HG SER A 27 -9.089 -3.800 -4.537 1.00 0.00 H new ATOM 378 N PRO A 28 -7.412 -8.040 -5.873 1.00 0.00 N ATOM 379 CA PRO A 28 -6.255 -8.488 -6.653 1.00 0.00 C ATOM 380 C PRO A 28 -5.472 -7.324 -7.251 1.00 0.00 C ATOM 381 O PRO A 28 -5.765 -6.867 -8.357 1.00 0.00 O ATOM 382 CB PRO A 28 -6.882 -9.336 -7.763 1.00 0.00 C ATOM 383 CG PRO A 28 -8.267 -8.807 -7.907 1.00 0.00 C ATOM 384 CD PRO A 28 -8.688 -8.368 -6.531 1.00 0.00 C ATOM 0 HA PRO A 28 -5.535 -9.029 -6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.324 -9.244 -8.695 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.888 -10.393 -7.498 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.295 -7.973 -8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.939 -9.573 -8.295 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.353 -7.506 -6.570 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.221 -9.158 -6.003 1.00 0.00 H new ATOM 392 N THR A 29 -4.475 -6.846 -6.513 1.00 0.00 N ATOM 393 CA THR A 29 -3.651 -5.734 -6.970 1.00 0.00 C ATOM 394 C THR A 29 -2.373 -6.234 -7.635 1.00 0.00 C ATOM 395 O THR A 29 -1.917 -7.347 -7.369 1.00 0.00 O ATOM 396 CB THR A 29 -3.277 -4.797 -5.806 1.00 0.00 C ATOM 397 OG1 THR A 29 -4.236 -4.920 -4.750 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.213 -3.351 -6.274 1.00 0.00 C ATOM 0 H THR A 29 -4.219 -7.212 -5.596 1.00 0.00 H new ATOM 0 HA THR A 29 -4.243 -5.179 -7.698 1.00 0.00 H new ATOM 0 HB THR A 29 -2.293 -5.087 -5.438 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.806 -4.720 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.947 -2.708 -5.435 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.461 -3.255 -7.057 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.185 -3.052 -6.666 1.00 0.00 H new ATOM 406 N PHE A 30 -1.799 -5.405 -8.501 1.00 0.00 N ATOM 407 CA PHE A 30 -0.574 -5.763 -9.205 1.00 0.00 C ATOM 408 C PHE A 30 0.567 -4.825 -8.822 1.00 0.00 C ATOM 409 O PHE A 30 0.385 -3.611 -8.736 1.00 0.00 O ATOM 410 CB PHE A 30 -0.798 -5.721 -10.718 1.00 0.00 C ATOM 411 CG PHE A 30 -1.824 -6.707 -11.199 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.174 -6.399 -11.155 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.438 -7.941 -11.696 1.00 0.00 C ATOM 414 CE1 PHE A 30 -4.120 -7.305 -11.597 1.00 0.00 C ATOM 415 CE2 PHE A 30 -2.379 -8.851 -12.140 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.722 -8.532 -12.091 1.00 0.00 C ATOM 0 H PHE A 30 -2.163 -4.481 -8.732 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.301 -6.777 -8.914 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.109 -4.716 -11.004 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.148 -5.917 -11.223 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.491 -5.441 -10.771 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.389 -8.195 -11.737 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.170 -7.054 -11.556 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.065 -9.810 -12.525 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.459 -9.241 -12.438 1.00 0.00 H new ATOM 426 N CYS A 31 1.744 -5.398 -8.593 1.00 0.00 N ATOM 427 CA CYS A 31 2.916 -4.615 -8.218 1.00 0.00 C ATOM 428 C CYS A 31 3.080 -3.408 -9.137 1.00 0.00 C ATOM 429 O CYS A 31 2.539 -3.378 -10.242 1.00 0.00 O ATOM 430 CB CYS A 31 4.174 -5.485 -8.271 1.00 0.00 C ATOM 431 SG CYS A 31 5.667 -4.673 -7.615 1.00 0.00 S ATOM 0 H CYS A 31 1.912 -6.402 -8.661 1.00 0.00 H new ATOM 0 HA CYS A 31 2.772 -4.257 -7.199 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.994 -6.400 -7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.357 -5.778 -9.305 1.00 0.00 H new ATOM 436 N ASP A 32 3.830 -2.416 -8.672 1.00 0.00 N ATOM 437 CA ASP A 32 4.068 -1.206 -9.451 1.00 0.00 C ATOM 438 C ASP A 32 5.445 -1.243 -10.106 1.00 0.00 C ATOM 439 O ASP A 32 5.655 -0.655 -11.167 1.00 0.00 O ATOM 440 CB ASP A 32 3.946 0.032 -8.561 1.00 0.00 C ATOM 441 CG ASP A 32 3.501 1.258 -9.334 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.419 1.208 -9.954 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.235 2.269 -9.318 1.00 0.00 O ATOM 0 H ASP A 32 4.284 -2.425 -7.759 1.00 0.00 H new ATOM 0 HA ASP A 32 3.313 -1.155 -10.236 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.233 -0.168 -7.761 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.908 0.233 -8.089 1.00 0.00 H new ATOM 448 N HIS A 33 6.380 -1.938 -9.467 1.00 0.00 N ATOM 449 CA HIS A 33 7.738 -2.052 -9.987 1.00 0.00 C ATOM 450 C HIS A 33 7.801 -3.068 -11.123 1.00 0.00 C ATOM 451 O HIS A 33 7.969 -2.704 -12.288 1.00 0.00 O ATOM 452 CB HIS A 33 8.702 -2.456 -8.872 1.00 0.00 C ATOM 453 CG HIS A 33 10.114 -2.641 -9.338 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.089 -1.678 -9.186 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.713 -3.687 -9.954 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.226 -2.122 -9.690 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.025 -3.340 -10.162 1.00 0.00 N ATOM 0 H HIS A 33 6.222 -2.431 -8.588 1.00 0.00 H new ATOM 0 HA HIS A 33 8.034 -1.078 -10.377 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.682 -1.694 -8.092 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.353 -3.384 -8.420 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.246 -4.621 -10.230 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.161 -1.582 -9.713 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.730 -3.927 -10.608 1.00 0.00 H new ATOM 465 N CYS A 34 7.666 -4.344 -10.777 1.00 0.00 N ATOM 466 CA CYS A 34 7.709 -5.414 -11.767 1.00 0.00 C ATOM 467 C CYS A 34 6.370 -5.542 -12.488 1.00 0.00 C ATOM 468 O CYS A 34 6.322 -5.829 -13.683 1.00 0.00 O ATOM 469 CB CYS A 34 8.070 -6.742 -11.098 1.00 0.00 C ATOM 470 SG CYS A 34 6.835 -7.327 -9.894 1.00 0.00 S ATOM 0 H CYS A 34 7.526 -4.662 -9.818 1.00 0.00 H new ATOM 0 HA CYS A 34 8.475 -5.165 -12.502 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.199 -7.502 -11.869 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.030 -6.634 -10.594 1.00 0.00 H new ATOM 475 N GLY A 35 5.285 -5.327 -11.751 1.00 0.00 N ATOM 476 CA GLY A 35 3.960 -5.423 -12.336 1.00 0.00 C ATOM 477 C GLY A 35 3.460 -6.852 -12.408 1.00 0.00 C ATOM 478 O GLY A 35 3.248 -7.388 -13.496 1.00 0.00 O ATOM 0 H GLY A 35 5.299 -5.088 -10.759 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.263 -4.827 -11.748 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.977 -4.996 -13.339 1.00 0.00 H new ATOM 482 N SER A 36 3.273 -7.472 -11.248 1.00 0.00 N ATOM 483 CA SER A 36 2.801 -8.850 -11.184 1.00 0.00 C ATOM 484 C SER A 36 1.797 -9.029 -10.049 1.00 0.00 C ATOM 485 O SER A 36 1.982 -8.500 -8.952 1.00 0.00 O ATOM 486 CB SER A 36 3.979 -9.807 -10.994 1.00 0.00 C ATOM 487 OG SER A 36 4.849 -9.774 -12.112 1.00 0.00 O ATOM 0 H SER A 36 3.441 -7.042 -10.339 1.00 0.00 H new ATOM 0 HA SER A 36 2.303 -9.081 -12.126 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.529 -9.537 -10.093 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.608 -10.821 -10.848 1.00 0.00 H new ATOM 0 HG SER A 36 5.594 -10.393 -11.965 1.00 0.00 H new ATOM 493 N LEU A 37 0.734 -9.778 -10.321 1.00 0.00 N ATOM 494 CA LEU A 37 -0.301 -10.028 -9.323 1.00 0.00 C ATOM 495 C LEU A 37 0.310 -10.193 -7.935 1.00 0.00 C ATOM 496 O LEU A 37 1.316 -10.883 -7.765 1.00 0.00 O ATOM 497 CB LEU A 37 -1.102 -11.277 -9.692 1.00 0.00 C ATOM 498 CG LEU A 37 -2.551 -11.314 -9.205 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.618 -11.055 -7.708 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.394 -10.298 -9.963 1.00 0.00 C ATOM 0 H LEU A 37 0.566 -10.223 -11.223 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.970 -9.168 -9.306 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.102 -11.376 -10.777 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.583 -12.148 -9.292 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.954 -12.308 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.657 -11.085 -7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.048 -11.820 -7.181 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.197 -10.074 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.422 -10.338 -9.604 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.992 -9.298 -9.801 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.373 -10.530 -11.028 1.00 0.00 H new ATOM 512 N LEU A 38 -0.306 -9.557 -6.944 1.00 0.00 N ATOM 513 CA LEU A 38 0.175 -9.635 -5.569 1.00 0.00 C ATOM 514 C LEU A 38 -0.683 -10.590 -4.745 1.00 0.00 C ATOM 515 O LEU A 38 -1.761 -10.224 -4.277 1.00 0.00 O ATOM 516 CB LEU A 38 0.173 -8.246 -4.928 1.00 0.00 C ATOM 517 CG LEU A 38 1.093 -7.208 -5.571 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.592 -5.801 -5.285 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.521 -7.380 -5.075 1.00 0.00 C ATOM 0 H LEU A 38 -1.139 -8.982 -7.067 1.00 0.00 H new ATOM 0 HA LEU A 38 1.195 -10.018 -5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.846 -7.860 -4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.454 -8.351 -3.880 1.00 0.00 H new ATOM 0 HG LEU A 38 1.085 -7.362 -6.650 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.259 -5.076 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.413 -5.683 -5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.570 -5.635 -4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.161 -6.633 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.548 -7.254 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.878 -8.377 -5.333 1.00 0.00 H new ATOM 531 N TYR A 39 -0.196 -11.813 -4.571 1.00 0.00 N ATOM 532 CA TYR A 39 -0.918 -12.821 -3.803 1.00 0.00 C ATOM 533 C TYR A 39 -0.399 -12.889 -2.370 1.00 0.00 C ATOM 534 O TYR A 39 0.597 -12.255 -2.027 1.00 0.00 O ATOM 535 CB TYR A 39 -0.788 -14.191 -4.471 1.00 0.00 C ATOM 536 CG TYR A 39 0.597 -14.473 -5.009 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.997 -13.981 -6.245 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.505 -15.232 -4.282 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.260 -14.237 -6.742 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.772 -15.491 -4.769 1.00 0.00 C ATOM 541 CZ TYR A 39 3.144 -14.992 -5.999 1.00 0.00 C ATOM 542 OH TYR A 39 4.404 -15.249 -6.489 1.00 0.00 O ATOM 0 H TYR A 39 0.696 -12.131 -4.951 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.970 -12.536 -3.776 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.053 -14.964 -3.750 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.507 -14.257 -5.288 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.308 -13.388 -6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.216 -15.627 -3.319 1.00 0.00 H new ATOM 0 HE1 TYR A 39 2.554 -13.849 -7.706 1.00 0.00 H new ATOM 0 HE2 TYR A 39 3.467 -16.081 -4.189 1.00 0.00 H new ATOM 0 HH TYR A 39 4.901 -15.793 -5.843 1.00 0.00 H new ATOM 552 N GLY A 40 -1.085 -13.666 -1.536 1.00 0.00 N ATOM 553 CA GLY A 40 -0.679 -13.805 -0.150 1.00 0.00 C ATOM 554 C GLY A 40 -1.823 -13.562 0.816 1.00 0.00 C ATOM 555 O GLY A 40 -2.767 -12.836 0.502 1.00 0.00 O ATOM 0 H GLY A 40 -1.914 -14.201 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.279 -14.806 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.127 -13.102 0.062 1.00 0.00 H new ATOM 559 N LEU A 41 -1.740 -14.171 1.993 1.00 0.00 N ATOM 560 CA LEU A 41 -2.777 -14.019 3.008 1.00 0.00 C ATOM 561 C LEU A 41 -2.452 -12.864 3.950 1.00 0.00 C ATOM 562 O LEU A 41 -3.290 -11.997 4.196 1.00 0.00 O ATOM 563 CB LEU A 41 -2.930 -15.315 3.806 1.00 0.00 C ATOM 564 CG LEU A 41 -4.289 -15.535 4.473 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.684 -14.318 5.295 1.00 0.00 C ATOM 566 CD2 LEU A 41 -5.352 -15.844 3.429 1.00 0.00 C ATOM 0 H LEU A 41 -0.966 -14.775 2.269 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.717 -13.797 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.735 -16.154 3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.161 -15.336 4.578 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.208 -16.390 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.653 -14.493 5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.936 -14.142 6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.747 -13.445 4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.312 -15.998 3.922 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.431 -15.010 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.075 -16.747 2.884 1.00 0.00 H new ATOM 578 N ILE A 42 -1.230 -12.858 4.471 1.00 0.00 N ATOM 579 CA ILE A 42 -0.794 -11.808 5.383 1.00 0.00 C ATOM 580 C ILE A 42 0.530 -11.201 4.929 1.00 0.00 C ATOM 581 O ILE A 42 1.492 -11.919 4.654 1.00 0.00 O ATOM 582 CB ILE A 42 -0.637 -12.339 6.820 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.280 -11.196 7.773 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.425 -13.427 6.869 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.465 -11.547 9.233 1.00 0.00 C ATOM 0 H ILE A 42 -0.524 -13.568 4.277 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.567 -11.039 5.372 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.586 -12.770 7.138 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.757 -10.905 7.606 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.897 -10.329 7.535 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.525 -13.792 7.891 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.133 -14.250 6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.379 -13.019 6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.193 -10.691 9.850 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.507 -11.809 9.415 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.172 -12.394 9.487 1.00 0.00 H new ATOM 597 N HIS A 43 0.572 -9.875 4.855 1.00 0.00 N ATOM 598 CA HIS A 43 1.779 -9.170 4.437 1.00 0.00 C ATOM 599 C HIS A 43 2.107 -9.472 2.978 1.00 0.00 C ATOM 600 O HIS A 43 3.256 -9.749 2.635 1.00 0.00 O ATOM 601 CB HIS A 43 2.958 -9.563 5.328 1.00 0.00 C ATOM 602 CG HIS A 43 2.701 -9.353 6.789 1.00 0.00 C ATOM 603 ND1 HIS A 43 3.392 -10.020 7.778 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.823 -8.542 7.426 1.00 0.00 C ATOM 605 CE1 HIS A 43 2.950 -9.630 8.960 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.998 -8.734 8.774 1.00 0.00 N ATOM 0 H HIS A 43 -0.215 -9.267 5.079 1.00 0.00 H new ATOM 0 HA HIS A 43 1.598 -8.100 4.536 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.198 -10.612 5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.833 -8.984 5.035 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.117 -7.870 6.961 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.307 -9.984 9.916 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.477 -8.261 9.512 1.00 0.00 H new ATOM 614 N GLN A 44 1.089 -9.417 2.124 1.00 0.00 N ATOM 615 CA GLN A 44 1.270 -9.685 0.703 1.00 0.00 C ATOM 616 C GLN A 44 2.333 -8.769 0.106 1.00 0.00 C ATOM 617 O GLN A 44 3.354 -9.233 -0.400 1.00 0.00 O ATOM 618 CB GLN A 44 -0.053 -9.505 -0.044 1.00 0.00 C ATOM 619 CG GLN A 44 -1.183 -10.359 0.506 1.00 0.00 C ATOM 620 CD GLN A 44 -2.542 -9.939 -0.020 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.717 -9.728 -1.220 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.512 -9.815 0.878 1.00 0.00 N ATOM 0 H GLN A 44 0.132 -9.189 2.392 1.00 0.00 H new ATOM 0 HA GLN A 44 1.604 -10.717 0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.346 -8.456 0.001 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.097 -9.749 -1.096 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.004 -11.402 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.184 -10.297 1.594 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.322 -10.000 1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.447 -9.535 0.583 1.00 0.00 H new ATOM 631 N GLY A 45 2.086 -7.464 0.169 1.00 0.00 N ATOM 632 CA GLY A 45 3.031 -6.503 -0.369 1.00 0.00 C ATOM 633 C GLY A 45 3.204 -5.295 0.529 1.00 0.00 C ATOM 634 O GLY A 45 2.886 -5.345 1.717 1.00 0.00 O ATOM 0 H GLY A 45 1.248 -7.055 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.997 -6.988 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.692 -6.176 -1.352 1.00 0.00 H new ATOM 638 N MET A 46 3.712 -4.205 -0.038 1.00 0.00 N ATOM 639 CA MET A 46 3.927 -2.979 0.720 1.00 0.00 C ATOM 640 C MET A 46 3.296 -1.784 0.012 1.00 0.00 C ATOM 641 O MET A 46 3.218 -1.746 -1.216 1.00 0.00 O ATOM 642 CB MET A 46 5.424 -2.734 0.922 1.00 0.00 C ATOM 643 CG MET A 46 6.189 -3.974 1.355 1.00 0.00 C ATOM 644 SD MET A 46 7.679 -3.580 2.289 1.00 0.00 S ATOM 645 CE MET A 46 6.970 -2.979 3.820 1.00 0.00 C ATOM 0 H MET A 46 3.982 -4.147 -1.020 1.00 0.00 H new ATOM 0 HA MET A 46 3.451 -3.096 1.693 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.851 -2.360 -0.008 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.558 -1.954 1.671 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.539 -4.603 1.964 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.460 -4.555 0.474 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.732 -2.981 4.599 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.600 -1.964 3.676 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.145 -3.626 4.118 1.00 0.00 H new ATOM 655 N LYS A 47 2.845 -0.809 0.794 1.00 0.00 N ATOM 656 CA LYS A 47 2.222 0.388 0.243 1.00 0.00 C ATOM 657 C LYS A 47 2.757 1.644 0.924 1.00 0.00 C ATOM 658 O LYS A 47 2.748 1.749 2.151 1.00 0.00 O ATOM 659 CB LYS A 47 0.701 0.317 0.404 1.00 0.00 C ATOM 660 CG LYS A 47 -0.058 1.143 -0.619 1.00 0.00 C ATOM 661 CD LYS A 47 -1.446 1.511 -0.120 1.00 0.00 C ATOM 662 CE LYS A 47 -2.430 0.368 -0.315 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.661 0.075 -1.756 1.00 0.00 N ATOM 0 H LYS A 47 2.900 -0.825 1.812 1.00 0.00 H new ATOM 0 HA LYS A 47 2.468 0.439 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.384 -0.723 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.434 0.658 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.502 2.051 -0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.142 0.583 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.396 1.773 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.802 2.394 -0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.051 -0.526 0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.378 0.620 0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.585 -0.387 -1.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.647 0.963 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.912 -0.556 -2.106 1.00 0.00 H new ATOM 677 N CYS A 48 3.222 2.595 0.121 1.00 0.00 N ATOM 678 CA CYS A 48 3.760 3.844 0.646 1.00 0.00 C ATOM 679 C CYS A 48 2.661 4.680 1.295 1.00 0.00 C ATOM 680 O CYS A 48 1.473 4.419 1.103 1.00 0.00 O ATOM 681 CB CYS A 48 4.431 4.644 -0.473 1.00 0.00 C ATOM 682 SG CYS A 48 5.731 5.782 0.105 1.00 0.00 S ATOM 0 H CYS A 48 3.237 2.524 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 48 4.503 3.600 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.864 3.949 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.670 5.217 -1.002 1.00 0.00 H new ATOM 687 N ASP A 49 3.066 5.686 2.063 1.00 0.00 N ATOM 688 CA ASP A 49 2.116 6.561 2.739 1.00 0.00 C ATOM 689 C ASP A 49 2.035 7.916 2.043 1.00 0.00 C ATOM 690 O ASP A 49 1.122 8.703 2.296 1.00 0.00 O ATOM 691 CB ASP A 49 2.517 6.749 4.203 1.00 0.00 C ATOM 692 CG ASP A 49 2.190 5.537 5.053 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.297 4.759 4.658 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.828 5.367 6.113 1.00 0.00 O ATOM 0 H ASP A 49 4.045 5.915 2.233 1.00 0.00 H new ATOM 0 HA ASP A 49 1.133 6.092 2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.586 6.952 4.261 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.005 7.622 4.608 1.00 0.00 H new ATOM 699 N THR A 50 2.997 8.183 1.165 1.00 0.00 N ATOM 700 CA THR A 50 3.037 9.444 0.434 1.00 0.00 C ATOM 701 C THR A 50 2.642 9.245 -1.025 1.00 0.00 C ATOM 702 O THR A 50 1.877 10.032 -1.584 1.00 0.00 O ATOM 703 CB THR A 50 4.436 10.084 0.493 1.00 0.00 C ATOM 704 OG1 THR A 50 4.492 11.222 -0.375 1.00 0.00 O ATOM 705 CG2 THR A 50 5.507 9.081 0.091 1.00 0.00 C ATOM 0 H THR A 50 3.759 7.543 0.943 1.00 0.00 H new ATOM 0 HA THR A 50 2.321 10.111 0.914 1.00 0.00 H new ATOM 0 HB THR A 50 4.623 10.401 1.519 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.385 11.624 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.487 9.556 0.140 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.482 8.230 0.771 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.321 8.738 -0.927 1.00 0.00 H new ATOM 713 N CYS A 51 3.167 8.189 -1.637 1.00 0.00 N ATOM 714 CA CYS A 51 2.869 7.887 -3.032 1.00 0.00 C ATOM 715 C CYS A 51 1.978 6.653 -3.143 1.00 0.00 C ATOM 716 O CYS A 51 1.655 6.205 -4.243 1.00 0.00 O ATOM 717 CB CYS A 51 4.165 7.665 -3.815 1.00 0.00 C ATOM 718 SG CYS A 51 5.056 6.142 -3.362 1.00 0.00 S ATOM 0 H CYS A 51 3.801 7.528 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 51 2.336 8.738 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.933 7.634 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.823 8.519 -3.657 1.00 0.00 H new ATOM 723 N ASP A 52 1.584 6.110 -1.996 1.00 0.00 N ATOM 724 CA ASP A 52 0.728 4.930 -1.963 1.00 0.00 C ATOM 725 C ASP A 52 1.025 4.011 -3.145 1.00 0.00 C ATOM 726 O ASP A 52 0.128 3.660 -3.911 1.00 0.00 O ATOM 727 CB ASP A 52 -0.745 5.341 -1.978 1.00 0.00 C ATOM 728 CG ASP A 52 -1.237 5.781 -0.613 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.794 6.848 -0.139 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.065 5.059 -0.020 1.00 0.00 O ATOM 0 H ASP A 52 1.844 6.468 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 52 0.935 4.386 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.885 6.154 -2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.349 4.503 -2.326 1.00 0.00 H new ATOM 735 N MET A 53 2.289 3.626 -3.286 1.00 0.00 N ATOM 736 CA MET A 53 2.703 2.748 -4.374 1.00 0.00 C ATOM 737 C MET A 53 2.798 1.302 -3.899 1.00 0.00 C ATOM 738 O MET A 53 3.612 0.974 -3.038 1.00 0.00 O ATOM 739 CB MET A 53 4.051 3.201 -4.938 1.00 0.00 C ATOM 740 CG MET A 53 4.275 2.786 -6.383 1.00 0.00 C ATOM 741 SD MET A 53 5.769 3.508 -7.090 1.00 0.00 S ATOM 742 CE MET A 53 6.947 2.188 -6.812 1.00 0.00 C ATOM 0 H MET A 53 3.044 3.908 -2.661 1.00 0.00 H new ATOM 0 HA MET A 53 1.950 2.805 -5.160 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.120 4.286 -4.865 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.850 2.789 -4.322 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.340 1.699 -6.439 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.414 3.085 -6.980 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.957 2.561 -6.979 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.857 1.830 -5.786 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.744 1.368 -7.501 1.00 0.00 H new ATOM 752 N ASN A 54 1.959 0.441 -4.467 1.00 0.00 N ATOM 753 CA ASN A 54 1.948 -0.970 -4.100 1.00 0.00 C ATOM 754 C ASN A 54 3.091 -1.718 -4.780 1.00 0.00 C ATOM 755 O ASN A 54 3.182 -1.751 -6.008 1.00 0.00 O ATOM 756 CB ASN A 54 0.609 -1.607 -4.481 1.00 0.00 C ATOM 757 CG ASN A 54 0.074 -1.083 -5.799 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.130 0.120 -5.966 1.00 0.00 O ATOM 759 ND2 ASN A 54 -0.157 -1.987 -6.745 1.00 0.00 N ATOM 0 H ASN A 54 1.279 0.696 -5.183 1.00 0.00 H new ATOM 0 HA ASN A 54 2.083 -1.040 -3.021 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.729 -2.688 -4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.119 -1.413 -3.694 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.518 -1.694 -7.653 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.026 -2.974 -6.563 1.00 0.00 H new ATOM 766 N VAL A 55 3.961 -2.317 -3.974 1.00 0.00 N ATOM 767 CA VAL A 55 5.097 -3.066 -4.497 1.00 0.00 C ATOM 768 C VAL A 55 5.437 -4.249 -3.597 1.00 0.00 C ATOM 769 O VAL A 55 5.190 -4.217 -2.392 1.00 0.00 O ATOM 770 CB VAL A 55 6.342 -2.170 -4.641 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.092 -1.067 -5.658 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.734 -1.584 -3.293 1.00 0.00 C ATOM 0 H VAL A 55 3.901 -2.298 -2.956 1.00 0.00 H new ATOM 0 HA VAL A 55 4.807 -3.434 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 55 7.169 -2.782 -5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.982 -0.445 -5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.862 -1.511 -6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.252 -0.454 -5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.615 -0.954 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.910 -0.986 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.958 -2.392 -2.596 1.00 0.00 H new ATOM 782 N HIS A 56 6.006 -5.293 -4.191 1.00 0.00 N ATOM 783 CA HIS A 56 6.382 -6.487 -3.443 1.00 0.00 C ATOM 784 C HIS A 56 7.381 -6.147 -2.342 1.00 0.00 C ATOM 785 O HIS A 56 8.094 -5.146 -2.423 1.00 0.00 O ATOM 786 CB HIS A 56 6.978 -7.537 -4.382 1.00 0.00 C ATOM 787 CG HIS A 56 5.987 -8.106 -5.350 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.026 -7.850 -6.704 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.927 -8.925 -5.153 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.031 -8.485 -7.299 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.350 -9.145 -6.380 1.00 0.00 N ATOM 0 H HIS A 56 6.217 -5.336 -5.188 1.00 0.00 H new ATOM 0 HA HIS A 56 5.483 -6.893 -2.980 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.801 -7.089 -4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.399 -8.348 -3.787 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.597 -9.330 -4.208 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.812 -8.467 -8.356 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.529 -9.724 -6.553 1.00 0.00 H new ATOM 799 N LYS A 57 7.428 -6.985 -1.312 1.00 0.00 N ATOM 800 CA LYS A 57 8.340 -6.774 -0.194 1.00 0.00 C ATOM 801 C LYS A 57 9.792 -6.829 -0.658 1.00 0.00 C ATOM 802 O LYS A 57 10.664 -6.188 -0.073 1.00 0.00 O ATOM 803 CB LYS A 57 8.100 -7.825 0.892 1.00 0.00 C ATOM 804 CG LYS A 57 8.708 -7.462 2.235 1.00 0.00 C ATOM 805 CD LYS A 57 7.997 -8.165 3.379 1.00 0.00 C ATOM 806 CE LYS A 57 8.296 -7.502 4.714 1.00 0.00 C ATOM 807 NZ LYS A 57 8.156 -8.455 5.850 1.00 0.00 N ATOM 0 H LYS A 57 6.845 -7.817 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 57 8.146 -5.784 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.027 -7.969 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.513 -8.778 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.764 -7.732 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.653 -6.383 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.922 -8.156 3.200 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.306 -9.210 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.309 -7.099 4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.620 -6.660 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.368 -7.965 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.183 -8.821 5.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.819 -9.246 5.723 1.00 0.00 H new ATOM 821 N GLN A 58 10.042 -7.598 -1.713 1.00 0.00 N ATOM 822 CA GLN A 58 11.389 -7.735 -2.255 1.00 0.00 C ATOM 823 C GLN A 58 11.634 -6.721 -3.367 1.00 0.00 C ATOM 824 O GLN A 58 12.765 -6.541 -3.820 1.00 0.00 O ATOM 825 CB GLN A 58 11.606 -9.154 -2.785 1.00 0.00 C ATOM 826 CG GLN A 58 10.868 -9.437 -4.084 1.00 0.00 C ATOM 827 CD GLN A 58 11.576 -10.464 -4.945 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.729 -10.275 -5.336 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.889 -11.559 -5.247 1.00 0.00 N ATOM 0 H GLN A 58 9.331 -8.135 -2.209 1.00 0.00 H new ATOM 0 HA GLN A 58 12.099 -7.543 -1.450 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.673 -9.316 -2.940 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.281 -9.869 -2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.862 -9.790 -3.857 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.760 -8.509 -4.646 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.936 -11.675 -4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.314 -12.285 -5.824 1.00 0.00 H new ATOM 838 N CYS A 59 10.567 -6.060 -3.805 1.00 0.00 N ATOM 839 CA CYS A 59 10.665 -5.064 -4.865 1.00 0.00 C ATOM 840 C CYS A 59 10.985 -3.688 -4.290 1.00 0.00 C ATOM 841 O CYS A 59 11.536 -2.828 -4.977 1.00 0.00 O ATOM 842 CB CYS A 59 9.360 -5.006 -5.661 1.00 0.00 C ATOM 843 SG CYS A 59 9.274 -6.199 -7.035 1.00 0.00 S ATOM 0 H CYS A 59 9.624 -6.197 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 59 11.476 -5.357 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.525 -5.187 -4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.234 -3.999 -6.060 1.00 0.00 H new ATOM 848 N VAL A 60 10.635 -3.486 -3.023 1.00 0.00 N ATOM 849 CA VAL A 60 10.885 -2.214 -2.354 1.00 0.00 C ATOM 850 C VAL A 60 12.367 -1.858 -2.387 1.00 0.00 C ATOM 851 O VAL A 60 12.732 -0.686 -2.475 1.00 0.00 O ATOM 852 CB VAL A 60 10.409 -2.248 -0.890 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.896 -2.108 -0.817 1.00 0.00 C ATOM 854 CG2 VAL A 60 10.868 -3.529 -0.210 1.00 0.00 C ATOM 0 H VAL A 60 10.178 -4.187 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 60 10.320 -1.455 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 60 10.854 -1.404 -0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.578 -2.134 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.596 -1.160 -1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.428 -2.929 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.523 -3.536 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.454 -4.389 -0.737 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.957 -3.581 -0.229 1.00 0.00 H new ATOM 864 N ILE A 61 13.216 -2.878 -2.318 1.00 0.00 N ATOM 865 CA ILE A 61 14.659 -2.672 -2.341 1.00 0.00 C ATOM 866 C ILE A 61 15.130 -2.236 -3.725 1.00 0.00 C ATOM 867 O ILE A 61 16.133 -1.537 -3.859 1.00 0.00 O ATOM 868 CB ILE A 61 15.417 -3.949 -1.933 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.832 -3.602 -1.466 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.463 -4.932 -3.093 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.375 -4.554 -0.424 1.00 0.00 C ATOM 0 H ILE A 61 12.930 -3.854 -2.246 1.00 0.00 H new ATOM 0 HA ILE A 61 14.876 -1.884 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 61 14.886 -4.419 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.500 -3.600 -2.327 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.834 -2.591 -1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 61 16.002 -5.829 -2.789 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.447 -5.200 -3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.973 -4.472 -3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.381 -4.247 -0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.729 -4.539 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.406 -5.563 -0.834 1.00 0.00 H new ATOM 883 N ASN A 62 14.397 -2.654 -4.752 1.00 0.00 N ATOM 884 CA ASN A 62 14.738 -2.305 -6.126 1.00 0.00 C ATOM 885 C ASN A 62 14.191 -0.928 -6.490 1.00 0.00 C ATOM 886 O ASN A 62 14.836 -0.161 -7.205 1.00 0.00 O ATOM 887 CB ASN A 62 14.188 -3.357 -7.093 1.00 0.00 C ATOM 888 CG ASN A 62 14.808 -4.723 -6.874 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.678 -5.151 -7.633 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.362 -5.415 -5.832 1.00 0.00 N ATOM 0 H ASN A 62 13.564 -3.235 -4.659 1.00 0.00 H new ATOM 0 HA ASN A 62 15.825 -2.278 -6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.107 -3.428 -6.972 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.374 -3.037 -8.118 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.742 -6.341 -5.634 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.640 -5.021 -5.229 1.00 0.00 H new ATOM 897 N VAL A 63 12.997 -0.622 -5.993 1.00 0.00 N ATOM 898 CA VAL A 63 12.363 0.663 -6.264 1.00 0.00 C ATOM 899 C VAL A 63 13.285 1.820 -5.896 1.00 0.00 C ATOM 900 O VAL A 63 13.919 1.829 -4.840 1.00 0.00 O ATOM 901 CB VAL A 63 11.039 0.810 -5.491 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.446 2.194 -5.705 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.055 -0.271 -5.910 1.00 0.00 C ATOM 0 H VAL A 63 12.449 -1.246 -5.401 1.00 0.00 H new ATOM 0 HA VAL A 63 12.156 0.694 -7.334 1.00 0.00 H new ATOM 0 HB VAL A 63 11.244 0.690 -4.427 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.511 2.279 -5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.148 2.949 -5.351 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.254 2.347 -6.767 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.125 -0.152 -5.354 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.853 -0.185 -6.978 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.481 -1.252 -5.699 1.00 0.00 H new ATOM 913 N PRO A 64 13.364 2.821 -6.785 1.00 0.00 N ATOM 914 CA PRO A 64 14.205 4.002 -6.575 1.00 0.00 C ATOM 915 C PRO A 64 13.676 4.901 -5.463 1.00 0.00 C ATOM 916 O PRO A 64 12.555 5.404 -5.539 1.00 0.00 O ATOM 917 CB PRO A 64 14.144 4.726 -7.923 1.00 0.00 C ATOM 918 CG PRO A 64 12.854 4.290 -8.528 1.00 0.00 C ATOM 919 CD PRO A 64 12.636 2.876 -8.064 1.00 0.00 C ATOM 0 HA PRO A 64 15.215 3.733 -6.266 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.175 5.808 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.989 4.456 -8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.036 4.936 -8.210 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.896 4.342 -9.616 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.577 2.655 -7.933 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.027 2.153 -8.780 1.00 0.00 H new ATOM 927 N SER A 65 14.489 5.099 -4.431 1.00 0.00 N ATOM 928 CA SER A 65 14.101 5.935 -3.301 1.00 0.00 C ATOM 929 C SER A 65 13.266 7.125 -3.767 1.00 0.00 C ATOM 930 O SER A 65 12.391 7.605 -3.045 1.00 0.00 O ATOM 931 CB SER A 65 15.341 6.429 -2.554 1.00 0.00 C ATOM 932 OG SER A 65 16.053 7.384 -3.323 1.00 0.00 O ATOM 0 H SER A 65 15.421 4.692 -4.354 1.00 0.00 H new ATOM 0 HA SER A 65 13.496 5.331 -2.625 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.044 6.871 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.991 5.585 -2.324 1.00 0.00 H new ATOM 0 HG SER A 65 16.840 7.685 -2.823 1.00 0.00 H new ATOM 938 N LEU A 66 13.544 7.595 -4.978 1.00 0.00 N ATOM 939 CA LEU A 66 12.820 8.729 -5.542 1.00 0.00 C ATOM 940 C LEU A 66 11.337 8.659 -5.189 1.00 0.00 C ATOM 941 O LEU A 66 10.577 7.907 -5.800 1.00 0.00 O ATOM 942 CB LEU A 66 12.992 8.765 -7.062 1.00 0.00 C ATOM 943 CG LEU A 66 14.333 9.293 -7.572 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.347 10.813 -7.562 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.478 8.741 -6.735 1.00 0.00 C ATOM 0 H LEU A 66 14.265 7.209 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 66 13.234 9.642 -5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.851 7.755 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.197 9.381 -7.483 1.00 0.00 H new ATOM 0 HG LEU A 66 14.467 8.956 -8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.309 11.170 -7.928 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.552 11.188 -8.206 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.190 11.172 -6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.424 9.128 -7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.350 9.047 -5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.481 7.653 -6.795 1.00 0.00 H new ATOM 957 N CYS A 67 10.932 9.449 -4.201 1.00 0.00 N ATOM 958 CA CYS A 67 9.540 9.479 -3.766 1.00 0.00 C ATOM 959 C CYS A 67 9.047 10.915 -3.620 1.00 0.00 C ATOM 960 O CYS A 67 9.770 11.785 -3.135 1.00 0.00 O ATOM 961 CB CYS A 67 9.383 8.735 -2.439 1.00 0.00 C ATOM 962 SG CYS A 67 7.652 8.449 -1.948 1.00 0.00 S ATOM 0 H CYS A 67 11.548 10.078 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 67 8.936 8.983 -4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.893 7.774 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.883 9.303 -1.655 1.00 0.00 H new ATOM 967 N GLY A 68 7.809 11.156 -4.042 1.00 0.00 N ATOM 968 CA GLY A 68 7.240 12.488 -3.949 1.00 0.00 C ATOM 969 C GLY A 68 7.075 13.144 -5.306 1.00 0.00 C ATOM 970 O GLY A 68 7.514 14.275 -5.513 1.00 0.00 O ATOM 0 H GLY A 68 7.190 10.453 -4.446 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.270 12.432 -3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 68 7.880 13.110 -3.323 1.00 0.00 H new ATOM 974 N MET A 69 6.442 12.432 -6.232 1.00 0.00 N ATOM 975 CA MET A 69 6.221 12.952 -7.576 1.00 0.00 C ATOM 976 C MET A 69 4.760 13.343 -7.774 1.00 0.00 C ATOM 977 O MET A 69 3.853 12.624 -7.356 1.00 0.00 O ATOM 978 CB MET A 69 6.629 11.913 -8.622 1.00 0.00 C ATOM 979 CG MET A 69 8.134 11.752 -8.764 1.00 0.00 C ATOM 980 SD MET A 69 8.842 10.694 -7.488 1.00 0.00 S ATOM 981 CE MET A 69 10.102 11.774 -6.813 1.00 0.00 C ATOM 0 H MET A 69 6.073 11.494 -6.077 1.00 0.00 H new ATOM 0 HA MET A 69 6.837 13.842 -7.700 1.00 0.00 H new ATOM 0 HB2 MET A 69 6.192 10.950 -8.356 1.00 0.00 H new ATOM 0 HB3 MET A 69 6.210 12.197 -9.587 1.00 0.00 H new ATOM 0 HG2 MET A 69 8.360 11.333 -9.745 1.00 0.00 H new ATOM 0 HG3 MET A 69 8.606 12.733 -8.720 1.00 0.00 H new ATOM 0 HE1 MET A 69 10.908 11.174 -6.391 1.00 0.00 H new ATOM 0 HE2 MET A 69 10.499 12.409 -7.605 1.00 0.00 H new ATOM 0 HE3 MET A 69 9.667 12.397 -6.032 1.00 0.00 H new ATOM 991 N ASP A 70 4.539 14.487 -8.414 1.00 0.00 N ATOM 992 CA ASP A 70 3.188 14.973 -8.668 1.00 0.00 C ATOM 993 C ASP A 70 2.796 14.752 -10.125 1.00 0.00 C ATOM 994 O ASP A 70 2.212 15.630 -10.762 1.00 0.00 O ATOM 995 CB ASP A 70 3.084 16.458 -8.318 1.00 0.00 C ATOM 996 CG ASP A 70 1.646 16.923 -8.189 1.00 0.00 C ATOM 997 OD1 ASP A 70 0.763 16.297 -8.811 1.00 0.00 O ATOM 998 OD2 ASP A 70 1.405 17.913 -7.466 1.00 0.00 O ATOM 0 H ASP A 70 5.279 15.095 -8.766 1.00 0.00 H new ATOM 0 HA ASP A 70 2.501 14.410 -8.037 1.00 0.00 H new ATOM 0 HB2 ASP A 70 3.609 16.645 -7.381 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.585 17.046 -9.087 1.00 0.00 H new ATOM 1003 N HIS A 71 3.122 13.574 -10.648 1.00 0.00 N ATOM 1004 CA HIS A 71 2.804 13.238 -12.031 1.00 0.00 C ATOM 1005 C HIS A 71 1.796 12.094 -12.094 1.00 0.00 C ATOM 1006 O HIS A 71 1.945 11.163 -12.887 1.00 0.00 O ATOM 1007 CB HIS A 71 4.075 12.855 -12.790 1.00 0.00 C ATOM 1008 CG HIS A 71 4.941 14.027 -13.136 1.00 0.00 C ATOM 1009 ND1 HIS A 71 6.287 13.912 -13.415 1.00 0.00 N ATOM 1010 CD2 HIS A 71 4.647 15.343 -13.249 1.00 0.00 C ATOM 1011 CE1 HIS A 71 6.783 15.106 -13.683 1.00 0.00 C ATOM 1012 NE2 HIS A 71 5.808 15.993 -13.589 1.00 0.00 N ATOM 0 H HIS A 71 3.606 12.837 -10.135 1.00 0.00 H new ATOM 0 HA HIS A 71 2.360 14.116 -12.500 1.00 0.00 H new ATOM 0 HB2 HIS A 71 4.651 12.153 -12.187 1.00 0.00 H new ATOM 0 HB3 HIS A 71 3.798 12.335 -13.707 1.00 0.00 H new ATOM 0 HD2 HIS A 71 3.679 15.798 -13.100 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.811 15.321 -13.936 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.902 16.997 -13.744 1.00 0.00 H new ATOM 1020 N THR A 72 0.769 12.169 -11.253 1.00 0.00 N ATOM 1021 CA THR A 72 -0.262 11.140 -11.212 1.00 0.00 C ATOM 1022 C THR A 72 -1.644 11.754 -11.022 1.00 0.00 C ATOM 1023 O THR A 72 -1.790 12.786 -10.368 1.00 0.00 O ATOM 1024 CB THR A 72 -0.002 10.129 -10.079 1.00 0.00 C ATOM 1025 OG1 THR A 72 1.326 9.605 -10.186 1.00 0.00 O ATOM 1026 CG2 THR A 72 -1.008 8.989 -10.130 1.00 0.00 C ATOM 0 H THR A 72 0.629 12.932 -10.591 1.00 0.00 H new ATOM 0 HA THR A 72 -0.227 10.619 -12.169 1.00 0.00 H new ATOM 0 HB THR A 72 -0.112 10.647 -9.126 1.00 0.00 H new ATOM 0 HG1 THR A 72 1.484 8.964 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 72 -0.805 8.288 -9.321 1.00 0.00 H new ATOM 0 HG22 THR A 72 -2.016 9.388 -10.019 1.00 0.00 H new ATOM 0 HG23 THR A 72 -0.925 8.473 -11.087 1.00 0.00 H new ATOM 1034 N GLU A 73 -2.656 11.112 -11.599 1.00 0.00 N ATOM 1035 CA GLU A 73 -4.027 11.597 -11.492 1.00 0.00 C ATOM 1036 C GLU A 73 -4.943 10.517 -10.924 1.00 0.00 C ATOM 1037 O GLU A 73 -6.063 10.798 -10.496 1.00 0.00 O ATOM 1038 CB GLU A 73 -4.540 12.048 -12.861 1.00 0.00 C ATOM 1039 CG GLU A 73 -5.946 12.623 -12.825 1.00 0.00 C ATOM 1040 CD GLU A 73 -6.109 13.702 -11.772 1.00 0.00 C ATOM 1041 OE1 GLU A 73 -5.338 14.684 -11.806 1.00 0.00 O ATOM 1042 OE2 GLU A 73 -7.007 13.564 -10.915 1.00 0.00 O ATOM 0 H GLU A 73 -2.552 10.256 -12.144 1.00 0.00 H new ATOM 0 HA GLU A 73 -4.032 12.448 -10.812 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -3.860 12.798 -13.265 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -4.521 11.199 -13.544 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -6.191 13.036 -13.804 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -6.658 11.821 -12.631 1.00 0.00 H new ATOM 1049 N LYS A 74 -4.460 9.280 -10.924 1.00 0.00 N ATOM 1050 CA LYS A 74 -5.233 8.156 -10.408 1.00 0.00 C ATOM 1051 C LYS A 74 -5.071 8.031 -8.897 1.00 0.00 C ATOM 1052 O LYS A 74 -4.007 8.324 -8.351 1.00 0.00 O ATOM 1053 CB LYS A 74 -4.797 6.856 -11.088 1.00 0.00 C ATOM 1054 CG LYS A 74 -5.754 5.699 -10.859 1.00 0.00 C ATOM 1055 CD LYS A 74 -6.929 5.749 -11.820 1.00 0.00 C ATOM 1056 CE LYS A 74 -8.015 4.761 -11.424 1.00 0.00 C ATOM 1057 NZ LYS A 74 -9.005 4.556 -12.518 1.00 0.00 N ATOM 0 H LYS A 74 -3.536 9.030 -11.276 1.00 0.00 H new ATOM 0 HA LYS A 74 -6.285 8.339 -10.628 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -4.701 7.031 -12.160 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -3.809 6.577 -10.721 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -5.222 4.756 -10.982 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -6.121 5.726 -9.833 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -7.342 6.757 -11.839 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -6.584 5.527 -12.830 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -7.559 3.806 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -8.528 5.123 -10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.728 3.876 -12.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -9.459 5.463 -12.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -8.520 4.186 -13.360 1.00 0.00 H new ATOM 1071 N ARG A 75 -6.132 7.594 -8.226 1.00 0.00 N ATOM 1072 CA ARG A 75 -6.106 7.430 -6.778 1.00 0.00 C ATOM 1073 C ARG A 75 -7.115 6.376 -6.332 1.00 0.00 C ATOM 1074 O ARG A 75 -8.323 6.558 -6.478 1.00 0.00 O ATOM 1075 CB ARG A 75 -6.405 8.762 -6.088 1.00 0.00 C ATOM 1076 CG ARG A 75 -6.197 8.729 -4.582 1.00 0.00 C ATOM 1077 CD ARG A 75 -4.756 9.045 -4.212 1.00 0.00 C ATOM 1078 NE ARG A 75 -4.348 10.366 -4.681 1.00 0.00 N ATOM 1079 CZ ARG A 75 -4.692 11.499 -4.078 1.00 0.00 C ATOM 1080 NH1 ARG A 75 -5.447 11.471 -2.988 1.00 0.00 N ATOM 1081 NH2 ARG A 75 -4.282 12.663 -4.565 1.00 0.00 N ATOM 0 H ARG A 75 -7.020 7.347 -8.662 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.108 7.096 -6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.767 9.535 -6.517 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -7.436 9.047 -6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.862 9.449 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.465 7.745 -4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.640 8.993 -3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.098 8.289 -4.640 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.767 10.422 -5.517 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -5.765 10.578 -2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -5.710 12.342 -2.527 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -3.702 12.689 -5.404 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -4.547 13.532 -4.101 1.00 0.00 H new ATOM 1095 N GLY A 76 -6.610 5.274 -5.787 1.00 0.00 N ATOM 1096 CA GLY A 76 -7.480 4.207 -5.328 1.00 0.00 C ATOM 1097 C GLY A 76 -8.227 4.572 -4.061 1.00 0.00 C ATOM 1098 O GLY A 76 -8.111 5.693 -3.565 1.00 0.00 O ATOM 0 H GLY A 76 -5.614 5.101 -5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -8.197 3.965 -6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -6.887 3.310 -5.151 1.00 0.00 H new ATOM 1102 N ARG A 77 -8.996 3.624 -3.535 1.00 0.00 N ATOM 1103 CA ARG A 77 -9.767 3.853 -2.318 1.00 0.00 C ATOM 1104 C ARG A 77 -9.436 2.805 -1.260 1.00 0.00 C ATOM 1105 O ARG A 77 -9.028 1.689 -1.584 1.00 0.00 O ATOM 1106 CB ARG A 77 -11.265 3.828 -2.626 1.00 0.00 C ATOM 1107 CG ARG A 77 -11.811 2.433 -2.880 1.00 0.00 C ATOM 1108 CD ARG A 77 -11.726 2.060 -4.351 1.00 0.00 C ATOM 1109 NE ARG A 77 -12.729 2.758 -5.152 1.00 0.00 N ATOM 1110 CZ ARG A 77 -12.608 2.972 -6.457 1.00 0.00 C ATOM 1111 NH1 ARG A 77 -11.535 2.544 -7.106 1.00 0.00 N ATOM 1112 NH2 ARG A 77 -13.564 3.615 -7.116 1.00 0.00 N ATOM 0 H ARG A 77 -9.102 2.690 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 77 -9.500 4.835 -1.927 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -11.806 4.275 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -11.458 4.449 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -11.252 1.709 -2.287 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -12.849 2.382 -2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -10.731 2.298 -4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -11.860 0.984 -4.460 1.00 0.00 H new ATOM 0 HE ARG A 77 -13.568 3.100 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -10.799 2.048 -6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -11.445 2.710 -8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -14.392 3.945 -6.620 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -13.471 3.779 -8.118 1.00 0.00 H new ATOM 1126 N ILE A 78 -9.615 3.171 0.004 1.00 0.00 N ATOM 1127 CA ILE A 78 -9.337 2.262 1.109 1.00 0.00 C ATOM 1128 C ILE A 78 -10.627 1.787 1.768 1.00 0.00 C ATOM 1129 O ILE A 78 -11.575 2.556 1.928 1.00 0.00 O ATOM 1130 CB ILE A 78 -8.445 2.928 2.174 1.00 0.00 C ATOM 1131 CG1 ILE A 78 -7.125 3.386 1.551 1.00 0.00 C ATOM 1132 CG2 ILE A 78 -8.188 1.966 3.325 1.00 0.00 C ATOM 1133 CD1 ILE A 78 -7.198 4.760 0.923 1.00 0.00 C ATOM 0 H ILE A 78 -9.951 4.091 0.289 1.00 0.00 H new ATOM 0 HA ILE A 78 -8.810 1.405 0.688 1.00 0.00 H new ATOM 0 HB ILE A 78 -8.963 3.803 2.566 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -6.351 3.387 2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -6.821 2.664 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -7.556 2.450 4.070 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -9.136 1.684 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -7.687 1.074 2.949 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -6.227 5.019 0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -7.948 4.759 0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -7.471 5.493 1.682 1.00 0.00 H new ATOM 1145 N TYR A 79 -10.655 0.515 2.150 1.00 0.00 N ATOM 1146 CA TYR A 79 -11.829 -0.065 2.792 1.00 0.00 C ATOM 1147 C TYR A 79 -11.553 -0.369 4.261 1.00 0.00 C ATOM 1148 O TYR A 79 -10.431 -0.203 4.741 1.00 0.00 O ATOM 1149 CB TYR A 79 -12.254 -1.342 2.066 1.00 0.00 C ATOM 1150 CG TYR A 79 -13.136 -1.091 0.864 1.00 0.00 C ATOM 1151 CD1 TYR A 79 -12.626 -0.496 -0.284 1.00 0.00 C ATOM 1152 CD2 TYR A 79 -14.479 -1.448 0.875 1.00 0.00 C ATOM 1153 CE1 TYR A 79 -13.428 -0.263 -1.385 1.00 0.00 C ATOM 1154 CE2 TYR A 79 -15.287 -1.221 -0.222 1.00 0.00 C ATOM 1155 CZ TYR A 79 -14.758 -0.628 -1.349 1.00 0.00 C ATOM 1156 OH TYR A 79 -15.560 -0.399 -2.443 1.00 0.00 O ATOM 0 H TYR A 79 -9.878 -0.134 2.026 1.00 0.00 H new ATOM 0 HA TYR A 79 -12.638 0.663 2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -11.363 -1.881 1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -12.783 -1.989 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -11.585 -0.211 -0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -14.898 -1.911 1.756 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -13.016 0.202 -2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -16.328 -1.507 -0.197 1.00 0.00 H new ATOM 0 HH TYR A 79 -16.468 -0.715 -2.255 1.00 0.00 H new ATOM 1166 N LEU A 80 -12.584 -0.816 4.970 1.00 0.00 N ATOM 1167 CA LEU A 80 -12.454 -1.145 6.385 1.00 0.00 C ATOM 1168 C LEU A 80 -13.338 -2.333 6.751 1.00 0.00 C ATOM 1169 O LEU A 80 -14.359 -2.583 6.110 1.00 0.00 O ATOM 1170 CB LEU A 80 -12.824 0.064 7.246 1.00 0.00 C ATOM 1171 CG LEU A 80 -12.023 1.341 6.990 1.00 0.00 C ATOM 1172 CD1 LEU A 80 -12.742 2.549 7.571 1.00 0.00 C ATOM 1173 CD2 LEU A 80 -10.623 1.219 7.576 1.00 0.00 C ATOM 0 H LEU A 80 -13.519 -0.959 4.588 1.00 0.00 H new ATOM 0 HA LEU A 80 -11.415 -1.415 6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -13.880 0.285 7.092 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -12.705 -0.212 8.294 1.00 0.00 H new ATOM 0 HG LEU A 80 -11.934 1.481 5.913 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.157 3.448 7.379 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -13.722 2.648 7.105 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.863 2.418 8.646 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -10.067 2.137 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -10.692 1.054 8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -10.106 0.379 7.112 1.00 0.00 H new ATOM 1185 N LYS A 81 -12.939 -3.063 7.787 1.00 0.00 N ATOM 1186 CA LYS A 81 -13.695 -4.224 8.242 1.00 0.00 C ATOM 1187 C LYS A 81 -14.261 -3.991 9.640 1.00 0.00 C ATOM 1188 O LYS A 81 -13.875 -3.045 10.326 1.00 0.00 O ATOM 1189 CB LYS A 81 -12.807 -5.469 8.241 1.00 0.00 C ATOM 1190 CG LYS A 81 -12.707 -6.144 6.884 1.00 0.00 C ATOM 1191 CD LYS A 81 -11.611 -5.526 6.033 1.00 0.00 C ATOM 1192 CE LYS A 81 -11.819 -5.821 4.555 1.00 0.00 C ATOM 1193 NZ LYS A 81 -10.963 -4.961 3.692 1.00 0.00 N ATOM 0 H LYS A 81 -12.096 -2.871 8.328 1.00 0.00 H new ATOM 0 HA LYS A 81 -14.526 -4.378 7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -11.807 -5.192 8.574 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -13.197 -6.184 8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -12.508 -7.207 7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -13.662 -6.062 6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -11.591 -4.448 6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -10.642 -5.912 6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -11.595 -6.870 4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -12.867 -5.665 4.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -11.134 -5.193 2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -11.194 -3.961 3.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -9.962 -5.128 3.920 1.00 0.00 H new ATOM 1207 N ALA A 82 -15.176 -4.860 10.055 1.00 0.00 N ATOM 1208 CA ALA A 82 -15.791 -4.751 11.372 1.00 0.00 C ATOM 1209 C ALA A 82 -15.611 -6.037 12.171 1.00 0.00 C ATOM 1210 O ALA A 82 -15.095 -7.030 11.657 1.00 0.00 O ATOM 1211 CB ALA A 82 -17.269 -4.414 11.238 1.00 0.00 C ATOM 0 H ALA A 82 -15.508 -5.648 9.498 1.00 0.00 H new ATOM 0 HA ALA A 82 -15.293 -3.946 11.912 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -17.716 -4.336 12.229 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -17.380 -3.465 10.714 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -17.772 -5.200 10.675 1.00 0.00 H new ATOM 1217 N GLU A 83 -16.037 -6.012 13.430 1.00 0.00 N ATOM 1218 CA GLU A 83 -15.920 -7.176 14.299 1.00 0.00 C ATOM 1219 C GLU A 83 -16.962 -7.130 15.414 1.00 0.00 C ATOM 1220 O GLU A 83 -17.701 -6.155 15.547 1.00 0.00 O ATOM 1221 CB GLU A 83 -14.516 -7.252 14.901 1.00 0.00 C ATOM 1222 CG GLU A 83 -14.121 -6.009 15.682 1.00 0.00 C ATOM 1223 CD GLU A 83 -13.923 -4.799 14.791 1.00 0.00 C ATOM 1224 OE1 GLU A 83 -13.258 -4.935 13.743 1.00 0.00 O ATOM 1225 OE2 GLU A 83 -14.435 -3.715 15.142 1.00 0.00 O ATOM 0 H GLU A 83 -16.466 -5.198 13.870 1.00 0.00 H new ATOM 0 HA GLU A 83 -16.097 -8.067 13.696 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -14.459 -8.118 15.560 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -13.794 -7.412 14.100 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -14.891 -5.789 16.421 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -13.200 -6.206 16.230 1.00 0.00 H new ATOM 1232 N VAL A 84 -17.013 -8.192 16.211 1.00 0.00 N ATOM 1233 CA VAL A 84 -17.963 -8.274 17.315 1.00 0.00 C ATOM 1234 C VAL A 84 -17.450 -9.197 18.414 1.00 0.00 C ATOM 1235 O VAL A 84 -16.706 -10.141 18.149 1.00 0.00 O ATOM 1236 CB VAL A 84 -19.337 -8.778 16.836 1.00 0.00 C ATOM 1237 CG1 VAL A 84 -19.249 -10.230 16.392 1.00 0.00 C ATOM 1238 CG2 VAL A 84 -20.378 -8.611 17.933 1.00 0.00 C ATOM 0 H VAL A 84 -16.408 -9.007 16.113 1.00 0.00 H new ATOM 0 HA VAL A 84 -18.073 -7.266 17.714 1.00 0.00 H new ATOM 0 HB VAL A 84 -19.645 -8.179 15.979 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -20.230 -10.568 16.057 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -18.536 -10.317 15.572 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -18.919 -10.847 17.228 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -21.343 -8.972 17.577 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -20.077 -9.184 18.810 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -20.461 -7.557 18.199 1.00 0.00 H new ATOM 1248 N ALA A 85 -17.853 -8.918 19.649 1.00 0.00 N ATOM 1249 CA ALA A 85 -17.436 -9.725 20.789 1.00 0.00 C ATOM 1250 C ALA A 85 -18.604 -10.533 21.347 1.00 0.00 C ATOM 1251 O ALA A 85 -18.608 -11.755 21.213 1.00 0.00 O ATOM 1252 CB ALA A 85 -16.840 -8.839 21.873 1.00 0.00 C ATOM 0 H ALA A 85 -18.468 -8.139 19.886 1.00 0.00 H new ATOM 0 HA ALA A 85 -16.674 -10.425 20.447 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -16.533 -9.455 22.718 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -15.974 -8.311 21.475 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -17.586 -8.116 22.203 1.00 0.00 H new TER 1258 ALA A 85 HETATM 1259 ZN ZN A 201 6.812 6.409 -1.882 1.00 0.00 ZN HETATM 1260 ZN ZN A 401 7.217 -6.486 -7.733 1.00 0.00 ZN