USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=30 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 Set 1.1: A 25 TYR OH : rot 130:sc= -0.0248 USER MOD Set 1.2: A 54 ASN : amide:sc= 0 X(o=-0.025,f=-0.11) USER MOD Set 2.1: A 23 HIS : no HE2:sc= -0.882! C(o=-0.88!,f=-10!) USER MOD Set 2.2: A 24 THR OG1 : rot 180:sc= 0.00311 USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.0351 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0232 USER MOD Single : A 5 SER OG : rot -55:sc= 0.395 USER MOD Single : A 6 SER OG : rot 34:sc= 0.771 USER MOD Single : A 11 THR OG1 : rot 33:sc= 0.313 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 148:sc= -0.436 (180deg=-1.2) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0561) USER MOD Single : A 21 LYS NZ :NH3+ -125:sc= -0.16 (180deg=-0.239) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 164:sc= 0.0149 USER MOD Single : A 33 HIS :FLIP no HE2:sc= -0.256 F(o=-2,f=-0.26) 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 :FLIP no HD1:sc= -1.98 F(o=-2.6!,f=-2) USER MOD Single : A 44 GLN : amide:sc= -1.49 X(o=-1.5,f=-1.3) USER MOD Single : A 46 MET CE :methyl -127:sc= -3.41! (180deg=-3.89) USER MOD Single : A 47 LYS NZ :NH3+ 166:sc= -0.0125 (180deg=-0.175) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -168:sc= -0.378 (180deg=-0.398) 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) USER MOD Single : A 62 ASN :FLIP amide:sc= -2.26! C(o=-4.1!,f=-2.3!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl -145:sc= -0.605 (180deg=-2.17!) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0184) USER MOD Single : A 79 TYR OH : rot 180:sc=-0.000351 USER MOD Single : A 81 LYS NZ :NH3+ 160:sc= -0.0591 (180deg=-0.331) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.224 2.341 35.848 1.00 0.00 N ATOM 2 CA GLY A 1 28.172 1.832 34.988 1.00 0.00 C ATOM 3 C GLY A 1 28.521 1.942 33.517 1.00 0.00 C ATOM 4 O GLY A 1 29.278 2.826 33.116 1.00 0.00 O ATOM 0 H1 GLY A 1 29.740 1.545 36.274 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.881 2.920 35.287 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.805 2.924 36.601 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.978 0.788 35.235 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.251 2.382 35.182 1.00 0.00 H new ATOM 8 N SER A 2 27.971 1.040 32.710 1.00 0.00 N ATOM 9 CA SER A 2 28.233 1.036 31.276 1.00 0.00 C ATOM 10 C SER A 2 27.099 0.352 30.518 1.00 0.00 C ATOM 11 O SER A 2 26.685 -0.754 30.865 1.00 0.00 O ATOM 12 CB SER A 2 29.558 0.330 30.980 1.00 0.00 C ATOM 13 OG SER A 2 30.123 0.793 29.766 1.00 0.00 O ATOM 0 H SER A 2 27.341 0.302 33.025 1.00 0.00 H new ATOM 0 HA SER A 2 28.298 2.071 30.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 30.256 0.503 31.799 1.00 0.00 H new ATOM 0 HB3 SER A 2 29.395 -0.746 30.922 1.00 0.00 H new ATOM 0 HG SER A 2 30.969 0.328 29.601 1.00 0.00 H new ATOM 19 N SER A 3 26.601 1.019 29.482 1.00 0.00 N ATOM 20 CA SER A 3 25.513 0.479 28.676 1.00 0.00 C ATOM 21 C SER A 3 26.032 -0.038 27.338 1.00 0.00 C ATOM 22 O SER A 3 25.680 -1.134 26.904 1.00 0.00 O ATOM 23 CB SER A 3 24.443 1.548 28.443 1.00 0.00 C ATOM 24 OG SER A 3 24.985 2.675 27.776 1.00 0.00 O ATOM 0 H SER A 3 26.934 1.935 29.181 1.00 0.00 H new ATOM 0 HA SER A 3 25.070 -0.355 29.220 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.628 1.129 27.852 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.018 1.856 29.398 1.00 0.00 H new ATOM 0 HG SER A 3 24.281 3.343 27.637 1.00 0.00 H new ATOM 30 N GLY A 4 26.872 0.761 26.688 1.00 0.00 N ATOM 31 CA GLY A 4 27.427 0.369 25.406 1.00 0.00 C ATOM 32 C GLY A 4 26.354 0.039 24.387 1.00 0.00 C ATOM 33 O GLY A 4 25.198 0.432 24.543 1.00 0.00 O ATOM 0 H GLY A 4 27.178 1.673 27.026 1.00 0.00 H new ATOM 0 HA2 GLY A 4 28.053 1.175 25.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 28.073 -0.498 25.543 1.00 0.00 H new ATOM 37 N SER A 5 26.738 -0.684 23.339 1.00 0.00 N ATOM 38 CA SER A 5 25.801 -1.063 22.287 1.00 0.00 C ATOM 39 C SER A 5 25.306 0.167 21.533 1.00 0.00 C ATOM 40 O SER A 5 24.117 0.291 21.238 1.00 0.00 O ATOM 41 CB SER A 5 24.614 -1.823 22.882 1.00 0.00 C ATOM 42 OG SER A 5 23.800 -2.375 21.861 1.00 0.00 O ATOM 0 H SER A 5 27.691 -1.019 23.196 1.00 0.00 H new ATOM 0 HA SER A 5 26.324 -1.713 21.585 1.00 0.00 H new ATOM 0 HB2 SER A 5 24.977 -2.619 23.533 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.021 -1.150 23.501 1.00 0.00 H new ATOM 0 HG SER A 5 23.528 -1.667 21.241 1.00 0.00 H new ATOM 48 N SER A 6 26.226 1.075 21.225 1.00 0.00 N ATOM 49 CA SER A 6 25.883 2.299 20.509 1.00 0.00 C ATOM 50 C SER A 6 26.155 2.147 19.015 1.00 0.00 C ATOM 51 O SER A 6 27.304 2.044 18.589 1.00 0.00 O ATOM 52 CB SER A 6 26.678 3.481 21.066 1.00 0.00 C ATOM 53 OG SER A 6 28.066 3.319 20.828 1.00 0.00 O ATOM 0 H SER A 6 27.215 0.987 21.460 1.00 0.00 H new ATOM 0 HA SER A 6 24.819 2.488 20.650 1.00 0.00 H new ATOM 0 HB2 SER A 6 26.332 4.406 20.604 1.00 0.00 H new ATOM 0 HB3 SER A 6 26.498 3.572 22.137 1.00 0.00 H new ATOM 0 HG SER A 6 28.200 2.860 19.973 1.00 0.00 H new ATOM 59 N GLY A 7 25.086 2.136 18.224 1.00 0.00 N ATOM 60 CA GLY A 7 25.228 1.997 16.786 1.00 0.00 C ATOM 61 C GLY A 7 24.471 3.064 16.023 1.00 0.00 C ATOM 62 O GLY A 7 23.556 3.689 16.558 1.00 0.00 O ATOM 0 H GLY A 7 24.124 2.221 18.553 1.00 0.00 H new ATOM 0 HA2 GLY A 7 26.284 2.046 16.522 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.869 1.014 16.482 1.00 0.00 H new ATOM 66 N GLY A 8 24.853 3.276 14.767 1.00 0.00 N ATOM 67 CA GLY A 8 24.194 4.277 13.949 1.00 0.00 C ATOM 68 C GLY A 8 23.931 3.792 12.537 1.00 0.00 C ATOM 69 O GLY A 8 24.854 3.543 11.762 1.00 0.00 O ATOM 0 H GLY A 8 25.608 2.772 14.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 23.250 4.558 14.415 1.00 0.00 H new ATOM 0 HA3 GLY A 8 24.811 5.175 13.912 1.00 0.00 H new ATOM 73 N PRO A 9 22.644 3.649 12.187 1.00 0.00 N ATOM 74 CA PRO A 9 22.233 3.188 10.857 1.00 0.00 C ATOM 75 C PRO A 9 22.516 4.221 9.772 1.00 0.00 C ATOM 76 O PRO A 9 21.889 5.279 9.731 1.00 0.00 O ATOM 77 CB PRO A 9 20.725 2.970 11.009 1.00 0.00 C ATOM 78 CG PRO A 9 20.321 3.877 12.119 1.00 0.00 C ATOM 79 CD PRO A 9 21.492 3.927 13.060 1.00 0.00 C ATOM 0 HA PRO A 9 22.778 2.296 10.548 1.00 0.00 H new ATOM 0 HB2 PRO A 9 20.195 3.212 10.088 1.00 0.00 H new ATOM 0 HB3 PRO A 9 20.497 1.930 11.244 1.00 0.00 H new ATOM 0 HG2 PRO A 9 20.080 4.871 11.743 1.00 0.00 H new ATOM 0 HG3 PRO A 9 19.430 3.503 12.624 1.00 0.00 H new ATOM 0 HD2 PRO A 9 21.579 4.901 13.542 1.00 0.00 H new ATOM 0 HD3 PRO A 9 21.401 3.186 13.854 1.00 0.00 H new ATOM 87 N ASP A 10 23.463 3.906 8.895 1.00 0.00 N ATOM 88 CA ASP A 10 23.827 4.807 7.808 1.00 0.00 C ATOM 89 C ASP A 10 22.632 5.071 6.897 1.00 0.00 C ATOM 90 O ASP A 10 22.297 4.252 6.041 1.00 0.00 O ATOM 91 CB ASP A 10 24.983 4.219 6.996 1.00 0.00 C ATOM 92 CG ASP A 10 26.122 3.739 7.874 1.00 0.00 C ATOM 93 OD1 ASP A 10 25.970 2.677 8.513 1.00 0.00 O ATOM 94 OD2 ASP A 10 27.164 4.426 7.923 1.00 0.00 O ATOM 0 H ASP A 10 23.992 3.034 8.916 1.00 0.00 H new ATOM 0 HA ASP A 10 24.144 5.754 8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 10 24.615 3.387 6.396 1.00 0.00 H new ATOM 0 HB3 ASP A 10 25.356 4.972 6.302 1.00 0.00 H new ATOM 99 N THR A 11 21.992 6.221 7.087 1.00 0.00 N ATOM 100 CA THR A 11 20.833 6.592 6.285 1.00 0.00 C ATOM 101 C THR A 11 20.898 8.058 5.872 1.00 0.00 C ATOM 102 O THR A 11 20.866 8.953 6.717 1.00 0.00 O ATOM 103 CB THR A 11 19.519 6.343 7.048 1.00 0.00 C ATOM 104 OG1 THR A 11 19.569 6.977 8.331 1.00 0.00 O ATOM 105 CG2 THR A 11 19.269 4.853 7.223 1.00 0.00 C ATOM 0 H THR A 11 22.257 6.911 7.790 1.00 0.00 H new ATOM 0 HA THR A 11 20.851 5.965 5.394 1.00 0.00 H new ATOM 0 HB THR A 11 18.701 6.767 6.466 1.00 0.00 H new ATOM 0 HG1 THR A 11 20.097 7.801 8.269 1.00 0.00 H new ATOM 0 HG21 THR A 11 18.335 4.702 7.765 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.202 4.378 6.244 1.00 0.00 H new ATOM 0 HG23 THR A 11 20.091 4.410 7.786 1.00 0.00 H new ATOM 113 N ASP A 12 20.988 8.297 4.568 1.00 0.00 N ATOM 114 CA ASP A 12 21.055 9.655 4.043 1.00 0.00 C ATOM 115 C ASP A 12 19.831 9.968 3.188 1.00 0.00 C ATOM 116 O ASP A 12 19.251 9.077 2.566 1.00 0.00 O ATOM 117 CB ASP A 12 22.330 9.844 3.219 1.00 0.00 C ATOM 118 CG ASP A 12 22.499 11.269 2.732 1.00 0.00 C ATOM 119 OD1 ASP A 12 21.893 11.619 1.697 1.00 0.00 O ATOM 120 OD2 ASP A 12 23.237 12.036 3.386 1.00 0.00 O ATOM 0 H ASP A 12 21.016 7.568 3.856 1.00 0.00 H new ATOM 0 HA ASP A 12 21.072 10.344 4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 12 23.194 9.565 3.822 1.00 0.00 H new ATOM 0 HB3 ASP A 12 22.308 9.171 2.362 1.00 0.00 H new ATOM 125 N ASP A 13 19.443 11.238 3.162 1.00 0.00 N ATOM 126 CA ASP A 13 18.287 11.669 2.383 1.00 0.00 C ATOM 127 C ASP A 13 17.068 10.809 2.700 1.00 0.00 C ATOM 128 O ASP A 13 16.416 10.263 1.810 1.00 0.00 O ATOM 129 CB ASP A 13 18.600 11.602 0.888 1.00 0.00 C ATOM 130 CG ASP A 13 19.427 12.783 0.416 1.00 0.00 C ATOM 131 OD1 ASP A 13 20.162 13.361 1.243 1.00 0.00 O ATOM 132 OD2 ASP A 13 19.339 13.127 -0.781 1.00 0.00 O ATOM 0 H ASP A 13 19.912 11.987 3.671 1.00 0.00 H new ATOM 0 HA ASP A 13 18.061 12.701 2.653 1.00 0.00 H new ATOM 0 HB2 ASP A 13 19.136 10.678 0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 13 17.667 11.568 0.326 1.00 0.00 H new ATOM 137 N PRO A 14 16.752 10.685 3.997 1.00 0.00 N ATOM 138 CA PRO A 14 15.609 9.892 4.461 1.00 0.00 C ATOM 139 C PRO A 14 14.274 10.531 4.096 1.00 0.00 C ATOM 140 O PRO A 14 13.235 9.870 4.107 1.00 0.00 O ATOM 141 CB PRO A 14 15.791 9.863 5.981 1.00 0.00 C ATOM 142 CG PRO A 14 16.579 11.088 6.291 1.00 0.00 C ATOM 143 CD PRO A 14 17.485 11.308 5.111 1.00 0.00 C ATOM 0 HA PRO A 14 15.585 8.904 4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 14 14.830 9.870 6.495 1.00 0.00 H new ATOM 0 HB3 PRO A 14 16.317 8.963 6.300 1.00 0.00 H new ATOM 0 HG2 PRO A 14 15.923 11.945 6.445 1.00 0.00 H new ATOM 0 HG3 PRO A 14 17.156 10.960 7.207 1.00 0.00 H new ATOM 0 HD2 PRO A 14 17.662 12.369 4.932 1.00 0.00 H new ATOM 0 HD3 PRO A 14 18.460 10.843 5.261 1.00 0.00 H new ATOM 151 N ARG A 15 14.308 11.820 3.774 1.00 0.00 N ATOM 152 CA ARG A 15 13.100 12.548 3.407 1.00 0.00 C ATOM 153 C ARG A 15 12.543 12.042 2.079 1.00 0.00 C ATOM 154 O ARG A 15 11.331 11.894 1.920 1.00 0.00 O ATOM 155 CB ARG A 15 13.392 14.047 3.311 1.00 0.00 C ATOM 156 CG ARG A 15 13.592 14.716 4.662 1.00 0.00 C ATOM 157 CD ARG A 15 13.210 16.187 4.616 1.00 0.00 C ATOM 158 NE ARG A 15 14.175 16.980 3.859 1.00 0.00 N ATOM 159 CZ ARG A 15 14.348 18.286 4.029 1.00 0.00 C ATOM 160 NH1 ARG A 15 13.625 18.943 4.926 1.00 0.00 N ATOM 161 NH2 ARG A 15 15.247 18.938 3.302 1.00 0.00 N ATOM 0 H ARG A 15 15.159 12.382 3.760 1.00 0.00 H new ATOM 0 HA ARG A 15 12.354 12.379 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 15 14.286 14.197 2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 15 12.569 14.536 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.991 14.206 5.415 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.634 14.619 4.967 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.223 16.291 4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.140 16.575 5.632 1.00 0.00 H new ATOM 0 HE ARG A 15 14.748 16.505 3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.934 18.445 5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.760 19.946 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.806 18.436 2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.379 19.941 3.433 1.00 0.00 H new ATOM 175 N SER A 16 13.435 11.780 1.130 1.00 0.00 N ATOM 176 CA SER A 16 13.032 11.295 -0.185 1.00 0.00 C ATOM 177 C SER A 16 12.656 9.818 -0.127 1.00 0.00 C ATOM 178 O SER A 16 11.728 9.374 -0.804 1.00 0.00 O ATOM 179 CB SER A 16 14.160 11.506 -1.197 1.00 0.00 C ATOM 180 OG SER A 16 14.549 12.868 -1.250 1.00 0.00 O ATOM 0 H SER A 16 14.442 11.895 1.247 1.00 0.00 H new ATOM 0 HA SER A 16 12.157 11.863 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.017 10.890 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.833 11.179 -2.184 1.00 0.00 H new ATOM 0 HG SER A 16 15.272 12.977 -1.902 1.00 0.00 H new ATOM 186 N LYS A 17 13.383 9.060 0.687 1.00 0.00 N ATOM 187 CA LYS A 17 13.127 7.632 0.836 1.00 0.00 C ATOM 188 C LYS A 17 11.629 7.347 0.854 1.00 0.00 C ATOM 189 O LYS A 17 10.821 8.233 1.137 1.00 0.00 O ATOM 190 CB LYS A 17 13.772 7.109 2.122 1.00 0.00 C ATOM 191 CG LYS A 17 15.216 6.675 1.944 1.00 0.00 C ATOM 192 CD LYS A 17 15.573 5.531 2.879 1.00 0.00 C ATOM 193 CE LYS A 17 15.855 6.029 4.288 1.00 0.00 C ATOM 194 NZ LYS A 17 17.156 6.748 4.373 1.00 0.00 N ATOM 0 H LYS A 17 14.155 9.411 1.254 1.00 0.00 H new ATOM 0 HA LYS A 17 13.567 7.118 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.726 7.887 2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.191 6.265 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.380 6.367 0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.877 7.521 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.755 4.811 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.448 5.006 2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.052 6.694 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.861 5.184 4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.093 7.495 5.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.907 6.077 4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.378 7.175 3.451 1.00 0.00 H new ATOM 208 N HIS A 18 11.263 6.105 0.551 1.00 0.00 N ATOM 209 CA HIS A 18 9.861 5.704 0.535 1.00 0.00 C ATOM 210 C HIS A 18 9.370 5.389 1.944 1.00 0.00 C ATOM 211 O HIS A 18 10.166 5.212 2.866 1.00 0.00 O ATOM 212 CB HIS A 18 9.669 4.485 -0.369 1.00 0.00 C ATOM 213 CG HIS A 18 9.443 4.836 -1.808 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.222 5.243 -2.301 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.293 4.841 -2.861 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.329 5.481 -3.596 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.576 5.245 -3.961 1.00 0.00 N ATOM 0 H HIS A 18 11.918 5.360 0.313 1.00 0.00 H new ATOM 0 HA HIS A 18 9.275 6.535 0.143 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.548 3.845 -0.293 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.820 3.905 -0.007 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.340 4.577 -2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.532 5.812 -4.246 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.947 5.346 -4.906 1.00 0.00 H new ATOM 225 N LYS A 19 8.053 5.321 2.105 1.00 0.00 N ATOM 226 CA LYS A 19 7.454 5.028 3.402 1.00 0.00 C ATOM 227 C LYS A 19 6.518 3.827 3.309 1.00 0.00 C ATOM 228 O LYS A 19 5.520 3.748 4.026 1.00 0.00 O ATOM 229 CB LYS A 19 6.687 6.246 3.920 1.00 0.00 C ATOM 230 CG LYS A 19 7.571 7.275 4.603 1.00 0.00 C ATOM 231 CD LYS A 19 6.802 8.546 4.924 1.00 0.00 C ATOM 232 CE LYS A 19 6.695 9.454 3.708 1.00 0.00 C ATOM 233 NZ LYS A 19 7.978 10.154 3.423 1.00 0.00 N ATOM 0 H LYS A 19 7.379 5.465 1.353 1.00 0.00 H new ATOM 0 HA LYS A 19 8.257 4.789 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.169 6.720 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.923 5.912 4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.978 6.853 5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.417 7.514 3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.803 8.289 5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.299 9.079 5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.402 8.864 2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.908 10.190 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.818 10.896 2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.340 10.585 4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.673 9.471 3.060 1.00 0.00 H new ATOM 247 N PHE A 20 6.847 2.892 2.423 1.00 0.00 N ATOM 248 CA PHE A 20 6.036 1.695 2.238 1.00 0.00 C ATOM 249 C PHE A 20 5.784 0.997 3.571 1.00 0.00 C ATOM 250 O PHE A 20 6.681 0.889 4.408 1.00 0.00 O ATOM 251 CB PHE A 20 6.723 0.733 1.267 1.00 0.00 C ATOM 252 CG PHE A 20 7.020 1.343 -0.073 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.027 1.991 -0.789 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.293 1.269 -0.616 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.297 2.554 -2.022 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.569 1.831 -1.848 1.00 0.00 C ATOM 257 CZ PHE A 20 7.569 2.473 -2.553 1.00 0.00 C ATOM 0 H PHE A 20 7.670 2.941 1.822 1.00 0.00 H new ATOM 0 HA PHE A 20 5.076 1.998 1.820 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.654 0.384 1.713 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.089 -0.142 1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.030 2.057 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.078 0.767 -0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.514 3.057 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.566 1.768 -2.259 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.782 2.910 -3.517 1.00 0.00 H new ATOM 267 N LYS A 21 4.557 0.523 3.762 1.00 0.00 N ATOM 268 CA LYS A 21 4.185 -0.166 4.992 1.00 0.00 C ATOM 269 C LYS A 21 3.585 -1.535 4.689 1.00 0.00 C ATOM 270 O LYS A 21 2.592 -1.641 3.968 1.00 0.00 O ATOM 271 CB LYS A 21 3.186 0.675 5.790 1.00 0.00 C ATOM 272 CG LYS A 21 2.609 -0.047 6.995 1.00 0.00 C ATOM 273 CD LYS A 21 3.441 0.198 8.243 1.00 0.00 C ATOM 274 CE LYS A 21 2.997 -0.694 9.392 1.00 0.00 C ATOM 275 NZ LYS A 21 3.291 -2.129 9.126 1.00 0.00 N ATOM 0 H LYS A 21 3.803 0.604 3.080 1.00 0.00 H new ATOM 0 HA LYS A 21 5.088 -0.308 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.679 1.588 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.370 0.976 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.586 0.289 7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.563 -1.117 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.492 0.013 8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.356 1.244 8.539 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.500 -0.384 10.308 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.927 -0.567 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.417 -2.685 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.668 -2.233 8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.994 -2.472 9.811 1.00 0.00 H new ATOM 289 N ILE A 22 4.192 -2.578 5.244 1.00 0.00 N ATOM 290 CA ILE A 22 3.716 -3.939 5.034 1.00 0.00 C ATOM 291 C ILE A 22 2.285 -4.104 5.535 1.00 0.00 C ATOM 292 O ILE A 22 2.029 -4.071 6.739 1.00 0.00 O ATOM 293 CB ILE A 22 4.617 -4.967 5.743 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.233 -6.388 5.327 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.518 -4.807 7.253 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.582 -6.713 3.891 1.00 0.00 C ATOM 0 H ILE A 22 5.015 -2.506 5.843 1.00 0.00 H new ATOM 0 HA ILE A 22 3.747 -4.121 3.960 1.00 0.00 H new ATOM 0 HB ILE A 22 5.650 -4.788 5.445 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.735 -7.098 5.984 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.161 -6.523 5.471 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.161 -5.541 7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.836 -3.803 7.534 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.486 -4.962 7.568 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.281 -7.736 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.059 -6.026 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.657 -6.611 3.746 1.00 0.00 H new ATOM 308 N HIS A 23 1.354 -4.282 4.603 1.00 0.00 N ATOM 309 CA HIS A 23 -0.052 -4.455 4.949 1.00 0.00 C ATOM 310 C HIS A 23 -0.726 -5.447 4.007 1.00 0.00 C ATOM 311 O HIS A 23 -0.208 -5.749 2.931 1.00 0.00 O ATOM 312 CB HIS A 23 -0.780 -3.111 4.900 1.00 0.00 C ATOM 313 CG HIS A 23 -2.140 -3.144 5.526 1.00 0.00 C ATOM 314 ND1 HIS A 23 -3.240 -3.699 4.906 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.575 -2.687 6.723 1.00 0.00 C ATOM 316 CE1 HIS A 23 -4.293 -3.581 5.695 1.00 0.00 C ATOM 317 NE2 HIS A 23 -3.917 -2.971 6.804 1.00 0.00 N ATOM 0 H HIS A 23 1.548 -4.310 3.602 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.105 -4.852 5.963 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.174 -2.360 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.875 -2.796 3.861 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.240 -4.133 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.979 -2.191 7.475 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.292 -3.925 5.471 1.00 0.00 H new ATOM 325 N THR A 24 -1.885 -5.953 4.418 1.00 0.00 N ATOM 326 CA THR A 24 -2.629 -6.912 3.611 1.00 0.00 C ATOM 327 C THR A 24 -3.577 -6.204 2.650 1.00 0.00 C ATOM 328 O THR A 24 -3.970 -5.060 2.881 1.00 0.00 O ATOM 329 CB THR A 24 -3.440 -7.879 4.494 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.203 -7.142 5.455 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.521 -8.857 5.212 1.00 0.00 C ATOM 0 H THR A 24 -2.328 -5.714 5.305 1.00 0.00 H new ATOM 0 HA THR A 24 -1.895 -7.481 3.040 1.00 0.00 H new ATOM 0 HB THR A 24 -4.115 -8.444 3.850 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.717 -7.764 6.011 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.116 -9.530 5.829 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.962 -9.437 4.478 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.825 -8.305 5.844 1.00 0.00 H new ATOM 339 N TYR A 25 -3.941 -6.891 1.573 1.00 0.00 N ATOM 340 CA TYR A 25 -4.843 -6.326 0.575 1.00 0.00 C ATOM 341 C TYR A 25 -6.088 -7.193 0.414 1.00 0.00 C ATOM 342 O TYR A 25 -5.994 -8.407 0.235 1.00 0.00 O ATOM 343 CB TYR A 25 -4.127 -6.187 -0.769 1.00 0.00 C ATOM 344 CG TYR A 25 -2.955 -5.232 -0.735 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.689 -5.667 -0.363 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.115 -3.894 -1.074 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.616 -4.797 -0.330 1.00 0.00 C ATOM 348 CE2 TYR A 25 -2.047 -3.017 -1.045 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.800 -3.474 -0.672 1.00 0.00 C ATOM 350 OH TYR A 25 0.266 -2.604 -0.641 1.00 0.00 O ATOM 0 H TYR A 25 -3.626 -7.839 1.368 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.152 -5.339 0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.776 -7.169 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.841 -5.846 -1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.541 -6.703 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.090 -3.533 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.361 -5.151 -0.038 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.188 -1.980 -1.313 1.00 0.00 H new ATOM 0 HH TYR A 25 0.310 -2.111 -1.487 1.00 0.00 H new ATOM 360 N GLY A 26 -7.255 -6.559 0.477 1.00 0.00 N ATOM 361 CA GLY A 26 -8.503 -7.286 0.336 1.00 0.00 C ATOM 362 C GLY A 26 -8.884 -7.506 -1.115 1.00 0.00 C ATOM 363 O GLY A 26 -9.818 -8.251 -1.412 1.00 0.00 O ATOM 0 H GLY A 26 -7.358 -5.555 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.417 -8.251 0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.299 -6.736 0.838 1.00 0.00 H new ATOM 367 N SER A 27 -8.162 -6.854 -2.020 1.00 0.00 N ATOM 368 CA SER A 27 -8.433 -6.978 -3.448 1.00 0.00 C ATOM 369 C SER A 27 -7.156 -7.302 -4.218 1.00 0.00 C ATOM 370 O SER A 27 -6.045 -6.995 -3.785 1.00 0.00 O ATOM 371 CB SER A 27 -9.053 -5.686 -3.985 1.00 0.00 C ATOM 372 OG SER A 27 -10.274 -5.395 -3.328 1.00 0.00 O ATOM 0 H SER A 27 -7.385 -6.234 -1.790 1.00 0.00 H new ATOM 0 HA SER A 27 -9.138 -7.797 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.356 -4.860 -3.847 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.227 -5.780 -5.057 1.00 0.00 H new ATOM 0 HG SER A 27 -10.649 -4.564 -3.688 1.00 0.00 H new ATOM 378 N PRO A 28 -7.317 -7.937 -5.388 1.00 0.00 N ATOM 379 CA PRO A 28 -6.189 -8.316 -6.244 1.00 0.00 C ATOM 380 C PRO A 28 -5.513 -7.107 -6.881 1.00 0.00 C ATOM 381 O PRO A 28 -5.972 -6.591 -7.901 1.00 0.00 O ATOM 382 CB PRO A 28 -6.838 -9.194 -7.317 1.00 0.00 C ATOM 383 CG PRO A 28 -8.257 -8.743 -7.368 1.00 0.00 C ATOM 384 CD PRO A 28 -8.612 -8.334 -5.966 1.00 0.00 C ATOM 0 HA PRO A 28 -5.401 -8.818 -5.682 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.347 -9.067 -8.282 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.767 -10.251 -7.060 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.377 -7.909 -8.060 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.909 -9.544 -7.718 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.326 -7.510 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.065 -9.155 -5.410 1.00 0.00 H new ATOM 392 N THR A 29 -4.418 -6.659 -6.275 1.00 0.00 N ATOM 393 CA THR A 29 -3.679 -5.510 -6.783 1.00 0.00 C ATOM 394 C THR A 29 -2.498 -5.951 -7.640 1.00 0.00 C ATOM 395 O THR A 29 -2.027 -7.083 -7.530 1.00 0.00 O ATOM 396 CB THR A 29 -3.163 -4.622 -5.635 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.885 -4.908 -4.432 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.309 -3.149 -5.982 1.00 0.00 C ATOM 0 H THR A 29 -4.023 -7.075 -5.431 1.00 0.00 H new ATOM 0 HA THR A 29 -4.373 -4.933 -7.395 1.00 0.00 H new ATOM 0 HB THR A 29 -2.106 -4.840 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.402 -4.537 -3.664 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.938 -2.542 -5.156 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.734 -2.928 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.360 -2.919 -6.158 1.00 0.00 H new ATOM 406 N PHE A 30 -2.023 -5.050 -8.493 1.00 0.00 N ATOM 407 CA PHE A 30 -0.896 -5.347 -9.369 1.00 0.00 C ATOM 408 C PHE A 30 0.333 -4.535 -8.969 1.00 0.00 C ATOM 409 O PHE A 30 0.233 -3.348 -8.660 1.00 0.00 O ATOM 410 CB PHE A 30 -1.263 -5.053 -10.825 1.00 0.00 C ATOM 411 CG PHE A 30 -2.119 -6.116 -11.454 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.551 -7.276 -11.953 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.492 -5.953 -11.545 1.00 0.00 C ATOM 414 CE1 PHE A 30 -2.335 -8.256 -12.531 1.00 0.00 C ATOM 415 CE2 PHE A 30 -4.282 -6.930 -12.122 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.703 -8.082 -12.617 1.00 0.00 C ATOM 0 H PHE A 30 -2.401 -4.108 -8.596 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.659 -6.406 -9.268 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.788 -4.099 -10.873 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.348 -4.943 -11.407 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.482 -7.417 -11.890 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.950 -5.053 -11.161 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.879 -9.157 -12.915 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.351 -6.792 -12.186 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.318 -8.845 -13.070 1.00 0.00 H new ATOM 426 N CYS A 31 1.492 -5.185 -8.978 1.00 0.00 N ATOM 427 CA CYS A 31 2.741 -4.526 -8.615 1.00 0.00 C ATOM 428 C CYS A 31 3.008 -3.329 -9.524 1.00 0.00 C ATOM 429 O CYS A 31 2.462 -3.237 -10.623 1.00 0.00 O ATOM 430 CB CYS A 31 3.906 -5.514 -8.699 1.00 0.00 C ATOM 431 SG CYS A 31 5.451 -4.908 -7.947 1.00 0.00 S ATOM 0 H CYS A 31 1.592 -6.168 -9.233 1.00 0.00 H new ATOM 0 HA CYS A 31 2.650 -4.168 -7.589 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.616 -6.443 -8.209 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.093 -5.751 -9.746 1.00 0.00 H new ATOM 436 N ASP A 32 3.852 -2.416 -9.057 1.00 0.00 N ATOM 437 CA ASP A 32 4.194 -1.226 -9.827 1.00 0.00 C ATOM 438 C ASP A 32 5.601 -1.338 -10.405 1.00 0.00 C ATOM 439 O ASP A 32 5.864 -0.881 -11.518 1.00 0.00 O ATOM 440 CB ASP A 32 4.087 0.023 -8.950 1.00 0.00 C ATOM 441 CG ASP A 32 3.947 1.293 -9.766 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.282 1.250 -10.821 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.504 2.331 -9.349 1.00 0.00 O ATOM 0 H ASP A 32 4.312 -2.477 -8.149 1.00 0.00 H new ATOM 0 HA ASP A 32 3.488 -1.142 -10.653 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.228 -0.075 -8.286 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.972 0.096 -8.318 1.00 0.00 H new ATOM 448 N HIS A 33 6.502 -1.947 -9.641 1.00 0.00 N ATOM 449 CA HIS A 33 7.884 -2.119 -10.077 1.00 0.00 C ATOM 450 C HIS A 33 7.977 -3.160 -11.189 1.00 0.00 C ATOM 451 O HIS A 33 8.269 -2.831 -12.339 1.00 0.00 O ATOM 452 CB HIS A 33 8.765 -2.533 -8.899 1.00 0.00 C ATOM 453 CG HIS A 33 10.197 -2.762 -9.273 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.775 -3.745 -10.003 1.00 0.00 N flip ATOM 455 CD2 HIS A 33 11.220 -1.922 -8.887 1.00 0.00 C flip ATOM 456 CE1 HIS A 33 12.122 -3.483 -10.044 1.00 0.00 C flip ATOM 457 NE2 HIS A 33 12.365 -2.377 -9.364 1.00 0.00 N flip ATOM 0 H HIS A 33 6.301 -2.330 -8.717 1.00 0.00 H new ATOM 0 HA HIS A 33 8.238 -1.164 -10.467 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.718 -1.760 -8.132 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.363 -3.445 -8.458 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.298 -4.533 -10.441 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.103 -1.031 -8.288 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.863 -4.084 -10.550 1.00 0.00 H new ATOM 465 N CYS A 34 7.727 -4.417 -10.837 1.00 0.00 N ATOM 466 CA CYS A 34 7.784 -5.507 -11.804 1.00 0.00 C ATOM 467 C CYS A 34 6.469 -5.624 -12.569 1.00 0.00 C ATOM 468 O CYS A 34 6.458 -5.936 -13.759 1.00 0.00 O ATOM 469 CB CYS A 34 8.095 -6.828 -11.096 1.00 0.00 C ATOM 470 SG CYS A 34 6.731 -7.457 -10.066 1.00 0.00 S ATOM 0 H CYS A 34 7.483 -4.706 -9.890 1.00 0.00 H new ATOM 0 HA CYS A 34 8.580 -5.288 -12.516 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.347 -7.579 -11.845 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.977 -6.694 -10.470 1.00 0.00 H new ATOM 475 N GLY A 35 5.363 -5.371 -11.877 1.00 0.00 N ATOM 476 CA GLY A 35 4.058 -5.453 -12.507 1.00 0.00 C ATOM 477 C GLY A 35 3.274 -6.671 -12.060 1.00 0.00 C ATOM 478 O GLY A 35 2.044 -6.641 -12.008 1.00 0.00 O ATOM 0 H GLY A 35 5.347 -5.111 -10.891 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.489 -4.553 -12.275 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.182 -5.482 -13.590 1.00 0.00 H new ATOM 482 N SER A 36 3.986 -7.746 -11.738 1.00 0.00 N ATOM 483 CA SER A 36 3.348 -8.982 -11.298 1.00 0.00 C ATOM 484 C SER A 36 2.296 -8.699 -10.230 1.00 0.00 C ATOM 485 O SER A 36 2.429 -7.762 -9.443 1.00 0.00 O ATOM 486 CB SER A 36 4.395 -9.955 -10.754 1.00 0.00 C ATOM 487 OG SER A 36 5.315 -10.332 -11.764 1.00 0.00 O ATOM 0 H SER A 36 5.005 -7.787 -11.773 1.00 0.00 H new ATOM 0 HA SER A 36 2.855 -9.434 -12.158 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.930 -9.492 -9.925 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.901 -10.842 -10.359 1.00 0.00 H new ATOM 0 HG SER A 36 5.975 -10.953 -11.390 1.00 0.00 H new ATOM 493 N LEU A 37 1.249 -9.517 -10.209 1.00 0.00 N ATOM 494 CA LEU A 37 0.173 -9.357 -9.238 1.00 0.00 C ATOM 495 C LEU A 37 0.668 -9.641 -7.824 1.00 0.00 C ATOM 496 O LEU A 37 1.605 -10.415 -7.626 1.00 0.00 O ATOM 497 CB LEU A 37 -0.991 -10.290 -9.579 1.00 0.00 C ATOM 498 CG LEU A 37 -2.277 -10.077 -8.780 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.203 -9.112 -9.504 1.00 0.00 C ATOM 500 CD2 LEU A 37 -2.977 -11.406 -8.533 1.00 0.00 C ATOM 0 H LEU A 37 1.123 -10.297 -10.853 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.171 -8.324 -9.282 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.222 -10.178 -10.638 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.661 -11.318 -9.432 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.015 -9.641 -7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.113 -8.973 -8.920 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.702 -8.152 -9.629 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.459 -9.518 -10.483 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.890 -11.236 -7.963 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.226 -11.869 -9.488 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.316 -12.066 -7.971 1.00 0.00 H new ATOM 512 N LEU A 38 0.033 -9.010 -6.842 1.00 0.00 N ATOM 513 CA LEU A 38 0.408 -9.196 -5.445 1.00 0.00 C ATOM 514 C LEU A 38 -0.453 -10.272 -4.789 1.00 0.00 C ATOM 515 O LEU A 38 -1.644 -10.070 -4.554 1.00 0.00 O ATOM 516 CB LEU A 38 0.268 -7.879 -4.679 1.00 0.00 C ATOM 517 CG LEU A 38 0.961 -6.666 -5.300 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.411 -5.377 -4.709 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.467 -6.748 -5.096 1.00 0.00 C ATOM 0 H LEU A 38 -0.744 -8.365 -6.988 1.00 0.00 H new ATOM 0 HA LEU A 38 1.449 -9.519 -5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.793 -7.653 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.663 -8.023 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 38 0.760 -6.666 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.916 -4.524 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.659 -5.313 -4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.581 -5.369 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.943 -5.876 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.689 -6.774 -4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.849 -7.653 -5.568 1.00 0.00 H new ATOM 531 N TYR A 39 0.160 -11.413 -4.493 1.00 0.00 N ATOM 532 CA TYR A 39 -0.549 -12.520 -3.864 1.00 0.00 C ATOM 533 C TYR A 39 -0.023 -12.774 -2.455 1.00 0.00 C ATOM 534 O TYR A 39 1.063 -12.323 -2.095 1.00 0.00 O ATOM 535 CB TYR A 39 -0.410 -13.788 -4.709 1.00 0.00 C ATOM 536 CG TYR A 39 0.975 -13.983 -5.284 1.00 0.00 C ATOM 537 CD1 TYR A 39 2.051 -14.297 -4.463 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.207 -13.855 -6.648 1.00 0.00 C ATOM 539 CE1 TYR A 39 3.318 -14.475 -4.984 1.00 0.00 C ATOM 540 CE2 TYR A 39 2.470 -14.033 -7.177 1.00 0.00 C ATOM 541 CZ TYR A 39 3.523 -14.343 -6.342 1.00 0.00 C ATOM 542 OH TYR A 39 4.783 -14.521 -6.865 1.00 0.00 O ATOM 0 H TYR A 39 1.146 -11.595 -4.679 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.603 -12.251 -3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.665 -14.653 -4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.131 -13.752 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.894 -14.404 -3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.385 -13.612 -7.306 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.144 -14.716 -4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.633 -13.930 -8.240 1.00 0.00 H new ATOM 0 HH TYR A 39 4.755 -14.394 -7.836 1.00 0.00 H new ATOM 552 N GLY A 40 -0.804 -13.501 -1.661 1.00 0.00 N ATOM 553 CA GLY A 40 -0.401 -13.804 -0.300 1.00 0.00 C ATOM 554 C GLY A 40 -1.520 -13.586 0.698 1.00 0.00 C ATOM 555 O GLY A 40 -2.381 -12.727 0.500 1.00 0.00 O ATOM 0 H GLY A 40 -1.708 -13.885 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.067 -14.840 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.450 -13.180 -0.029 1.00 0.00 H new ATOM 559 N LEU A 41 -1.512 -14.365 1.774 1.00 0.00 N ATOM 560 CA LEU A 41 -2.536 -14.255 2.807 1.00 0.00 C ATOM 561 C LEU A 41 -2.264 -13.062 3.717 1.00 0.00 C ATOM 562 O LEU A 41 -3.142 -12.228 3.943 1.00 0.00 O ATOM 563 CB LEU A 41 -2.594 -15.540 3.635 1.00 0.00 C ATOM 564 CG LEU A 41 -3.962 -15.903 4.216 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.787 -16.674 3.197 1.00 0.00 C ATOM 566 CD2 LEU A 41 -3.800 -16.710 5.495 1.00 0.00 C ATOM 0 H LEU A 41 -0.807 -15.080 1.954 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.497 -14.103 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.256 -16.367 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.884 -15.451 4.457 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.490 -14.980 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.757 -16.924 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.932 -16.061 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.264 -17.591 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.783 -16.960 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.252 -17.627 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.249 -16.122 6.229 1.00 0.00 H new ATOM 578 N ILE A 42 -1.043 -12.986 4.236 1.00 0.00 N ATOM 579 CA ILE A 42 -0.655 -11.893 5.119 1.00 0.00 C ATOM 580 C ILE A 42 0.682 -11.294 4.697 1.00 0.00 C ATOM 581 O ILE A 42 1.607 -12.015 4.321 1.00 0.00 O ATOM 582 CB ILE A 42 -0.556 -12.360 6.583 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.227 -11.178 7.497 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.495 -13.452 6.721 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.445 -11.471 8.965 1.00 0.00 C ATOM 0 H ILE A 42 -0.306 -13.668 4.060 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.432 -11.133 5.040 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.520 -12.770 6.884 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.812 -10.888 7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.842 -10.325 7.210 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.553 -13.772 7.761 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.221 -14.301 6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.464 -13.066 6.405 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.192 -10.589 9.554 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.490 -11.732 9.133 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.190 -12.304 9.268 1.00 0.00 H new ATOM 597 N HIS A 43 0.778 -9.969 4.763 1.00 0.00 N ATOM 598 CA HIS A 43 2.003 -9.272 4.390 1.00 0.00 C ATOM 599 C HIS A 43 2.315 -9.476 2.910 1.00 0.00 C ATOM 600 O HIS A 43 3.455 -9.757 2.540 1.00 0.00 O ATOM 601 CB HIS A 43 3.174 -9.763 5.242 1.00 0.00 C ATOM 602 CG HIS A 43 2.926 -9.662 6.715 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.091 -8.863 7.420 1.00 0.00 N flip ATOM 604 CD2 HIS A 43 3.579 -10.445 7.644 1.00 0.00 C flip ATOM 605 CE1 HIS A 43 2.252 -9.175 8.747 1.00 0.00 C flip ATOM 606 NE2 HIS A 43 3.156 -10.133 8.856 1.00 0.00 N flip ATOM 0 H HIS A 43 0.022 -9.358 5.071 1.00 0.00 H new ATOM 0 HA HIS A 43 1.855 -8.207 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.387 -10.801 4.988 1.00 0.00 H new ATOM 0 HB3 HIS A 43 4.063 -9.184 4.991 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.321 -11.196 7.416 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.725 -8.713 9.569 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.473 -10.559 9.727 1.00 0.00 H new ATOM 614 N GLN A 44 1.295 -9.333 2.070 1.00 0.00 N ATOM 615 CA GLN A 44 1.461 -9.503 0.631 1.00 0.00 C ATOM 616 C GLN A 44 2.427 -8.466 0.069 1.00 0.00 C ATOM 617 O GLN A 44 3.569 -8.781 -0.263 1.00 0.00 O ATOM 618 CB GLN A 44 0.109 -9.395 -0.076 1.00 0.00 C ATOM 619 CG GLN A 44 -0.954 -10.317 0.499 1.00 0.00 C ATOM 620 CD GLN A 44 -2.338 -10.021 -0.043 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.498 -9.676 -1.214 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.348 -10.153 0.809 1.00 0.00 N ATOM 0 H GLN A 44 0.345 -9.100 2.361 1.00 0.00 H new ATOM 0 HA GLN A 44 1.877 -10.495 0.453 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.243 -8.365 -0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.242 -9.623 -1.134 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.693 -11.351 0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.965 -10.220 1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.169 -10.441 1.771 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.302 -9.966 0.501 1.00 0.00 H new ATOM 631 N GLY A 45 1.961 -7.225 -0.037 1.00 0.00 N ATOM 632 CA GLY A 45 2.796 -6.160 -0.561 1.00 0.00 C ATOM 633 C GLY A 45 2.892 -4.980 0.386 1.00 0.00 C ATOM 634 O GLY A 45 2.445 -5.055 1.530 1.00 0.00 O ATOM 0 H GLY A 45 1.019 -6.938 0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.796 -6.548 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.394 -5.823 -1.516 1.00 0.00 H new ATOM 638 N MET A 46 3.478 -3.887 -0.092 1.00 0.00 N ATOM 639 CA MET A 46 3.631 -2.685 0.721 1.00 0.00 C ATOM 640 C MET A 46 3.022 -1.474 0.021 1.00 0.00 C ATOM 641 O MET A 46 2.945 -1.428 -1.207 1.00 0.00 O ATOM 642 CB MET A 46 5.110 -2.428 1.015 1.00 0.00 C ATOM 643 CG MET A 46 5.886 -3.686 1.371 1.00 0.00 C ATOM 644 SD MET A 46 7.439 -3.329 2.215 1.00 0.00 S ATOM 645 CE MET A 46 6.837 -2.601 3.737 1.00 0.00 C ATOM 0 H MET A 46 3.854 -3.808 -1.037 1.00 0.00 H new ATOM 0 HA MET A 46 3.103 -2.843 1.661 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.570 -1.962 0.144 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.190 -1.716 1.837 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.269 -4.321 2.007 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.093 -4.250 0.462 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.315 -1.634 3.892 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.757 -2.466 3.674 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.072 -3.260 4.573 1.00 0.00 H new ATOM 655 N LYS A 47 2.591 -0.496 0.809 1.00 0.00 N ATOM 656 CA LYS A 47 1.990 0.716 0.266 1.00 0.00 C ATOM 657 C LYS A 47 2.576 1.959 0.929 1.00 0.00 C ATOM 658 O LYS A 47 2.645 2.047 2.156 1.00 0.00 O ATOM 659 CB LYS A 47 0.472 0.689 0.461 1.00 0.00 C ATOM 660 CG LYS A 47 -0.202 2.019 0.171 1.00 0.00 C ATOM 661 CD LYS A 47 -1.644 1.829 -0.269 1.00 0.00 C ATOM 662 CE LYS A 47 -2.549 1.510 0.911 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.747 2.693 1.794 1.00 0.00 N ATOM 0 H LYS A 47 2.647 -0.519 1.827 1.00 0.00 H new ATOM 0 HA LYS A 47 2.213 0.755 -0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.044 -0.075 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.251 0.395 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.172 2.645 1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.350 2.546 -0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.996 2.733 -0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.699 1.022 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.516 1.165 0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.117 0.693 1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.542 2.514 2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.882 2.863 2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.956 3.529 1.212 1.00 0.00 H new ATOM 677 N CYS A 48 2.997 2.918 0.111 1.00 0.00 N ATOM 678 CA CYS A 48 3.576 4.156 0.618 1.00 0.00 C ATOM 679 C CYS A 48 2.509 5.027 1.275 1.00 0.00 C ATOM 680 O CYS A 48 1.312 4.779 1.126 1.00 0.00 O ATOM 681 CB CYS A 48 4.252 4.929 -0.516 1.00 0.00 C ATOM 682 SG CYS A 48 5.478 6.154 0.046 1.00 0.00 S ATOM 0 H CYS A 48 2.948 2.861 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 48 4.322 3.897 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.742 4.220 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.486 5.439 -1.100 1.00 0.00 H new ATOM 687 N ASP A 49 2.951 6.047 2.002 1.00 0.00 N ATOM 688 CA ASP A 49 2.035 6.955 2.682 1.00 0.00 C ATOM 689 C ASP A 49 1.835 8.232 1.871 1.00 0.00 C ATOM 690 O ASP A 49 0.878 8.976 2.089 1.00 0.00 O ATOM 691 CB ASP A 49 2.563 7.299 4.075 1.00 0.00 C ATOM 692 CG ASP A 49 2.210 6.244 5.105 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.003 5.985 5.299 1.00 0.00 O ATOM 694 OD2 ASP A 49 3.139 5.678 5.717 1.00 0.00 O ATOM 0 H ASP A 49 3.938 6.266 2.136 1.00 0.00 H new ATOM 0 HA ASP A 49 1.072 6.453 2.781 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.646 7.412 4.032 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.154 8.260 4.388 1.00 0.00 H new ATOM 699 N THR A 50 2.745 8.481 0.934 1.00 0.00 N ATOM 700 CA THR A 50 2.670 9.668 0.092 1.00 0.00 C ATOM 701 C THR A 50 2.287 9.305 -1.338 1.00 0.00 C ATOM 702 O THR A 50 1.398 9.919 -1.929 1.00 0.00 O ATOM 703 CB THR A 50 4.008 10.430 0.075 1.00 0.00 C ATOM 704 OG1 THR A 50 3.957 11.490 -0.886 1.00 0.00 O ATOM 705 CG2 THR A 50 5.160 9.493 -0.258 1.00 0.00 C ATOM 0 H THR A 50 3.543 7.876 0.739 1.00 0.00 H new ATOM 0 HA THR A 50 1.900 10.310 0.519 1.00 0.00 H new ATOM 0 HB THR A 50 4.175 10.848 1.068 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.811 11.970 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.095 10.054 -0.264 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.215 8.704 0.492 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.996 9.050 -1.240 1.00 0.00 H new ATOM 713 N CYS A 51 2.962 8.302 -1.890 1.00 0.00 N ATOM 714 CA CYS A 51 2.693 7.856 -3.252 1.00 0.00 C ATOM 715 C CYS A 51 1.867 6.573 -3.250 1.00 0.00 C ATOM 716 O CYS A 51 1.503 6.056 -4.306 1.00 0.00 O ATOM 717 CB CYS A 51 4.005 7.630 -4.006 1.00 0.00 C ATOM 718 SG CYS A 51 4.938 6.167 -3.451 1.00 0.00 S ATOM 0 H CYS A 51 3.700 7.782 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 51 2.122 8.635 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.788 7.527 -5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.634 8.513 -3.893 1.00 0.00 H new ATOM 723 N ASP A 52 1.575 6.066 -2.058 1.00 0.00 N ATOM 724 CA ASP A 52 0.790 4.844 -1.918 1.00 0.00 C ATOM 725 C ASP A 52 1.046 3.897 -3.086 1.00 0.00 C ATOM 726 O ASP A 52 0.114 3.474 -3.770 1.00 0.00 O ATOM 727 CB ASP A 52 -0.700 5.177 -1.831 1.00 0.00 C ATOM 728 CG ASP A 52 -1.175 6.015 -3.002 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.836 7.216 -3.047 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.886 5.470 -3.872 1.00 0.00 O ATOM 0 H ASP A 52 1.870 6.482 -1.174 1.00 0.00 H new ATOM 0 HA ASP A 52 1.097 4.347 -0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.275 4.252 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.896 5.712 -0.902 1.00 0.00 H new ATOM 735 N MET A 53 2.315 3.571 -3.310 1.00 0.00 N ATOM 736 CA MET A 53 2.693 2.674 -4.396 1.00 0.00 C ATOM 737 C MET A 53 2.695 1.223 -3.926 1.00 0.00 C ATOM 738 O MET A 53 3.386 0.871 -2.972 1.00 0.00 O ATOM 739 CB MET A 53 4.073 3.049 -4.938 1.00 0.00 C ATOM 740 CG MET A 53 4.265 2.699 -6.405 1.00 0.00 C ATOM 741 SD MET A 53 5.766 3.418 -7.100 1.00 0.00 S ATOM 742 CE MET A 53 6.926 2.074 -6.860 1.00 0.00 C ATOM 0 H MET A 53 3.098 3.914 -2.754 1.00 0.00 H new ATOM 0 HA MET A 53 1.957 2.778 -5.193 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.228 4.120 -4.805 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.836 2.541 -4.349 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.302 1.615 -6.514 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.403 3.048 -6.974 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.940 2.432 -7.039 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.847 1.704 -5.838 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.698 1.267 -7.557 1.00 0.00 H new ATOM 752 N ASN A 54 1.916 0.385 -4.604 1.00 0.00 N ATOM 753 CA ASN A 54 1.828 -1.028 -4.255 1.00 0.00 C ATOM 754 C ASN A 54 2.964 -1.819 -4.898 1.00 0.00 C ATOM 755 O ASN A 54 2.985 -2.020 -6.112 1.00 0.00 O ATOM 756 CB ASN A 54 0.480 -1.601 -4.696 1.00 0.00 C ATOM 757 CG ASN A 54 -0.687 -0.737 -4.255 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.957 -0.601 -3.062 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.384 -0.149 -5.220 1.00 0.00 N ATOM 0 H ASN A 54 1.337 0.660 -5.398 1.00 0.00 H new ATOM 0 HA ASN A 54 1.915 -1.115 -3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.467 -1.698 -5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.362 -2.604 -4.285 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.180 0.444 -4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.124 -0.290 -6.196 1.00 0.00 H new ATOM 766 N VAL A 55 3.907 -2.266 -4.075 1.00 0.00 N ATOM 767 CA VAL A 55 5.045 -3.036 -4.562 1.00 0.00 C ATOM 768 C VAL A 55 5.324 -4.234 -3.661 1.00 0.00 C ATOM 769 O VAL A 55 5.122 -4.173 -2.448 1.00 0.00 O ATOM 770 CB VAL A 55 6.314 -2.168 -4.650 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.134 -1.063 -5.680 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.658 -1.587 -3.287 1.00 0.00 C ATOM 0 H VAL A 55 3.905 -2.108 -3.067 1.00 0.00 H new ATOM 0 HA VAL A 55 4.785 -3.388 -5.560 1.00 0.00 H new ATOM 0 HB VAL A 55 7.143 -2.799 -4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.041 -0.460 -5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.939 -1.505 -6.657 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.293 -0.432 -5.393 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.557 -0.977 -3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.831 -0.970 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.832 -2.398 -2.579 1.00 0.00 H new ATOM 782 N HIS A 56 5.790 -5.324 -4.262 1.00 0.00 N ATOM 783 CA HIS A 56 6.098 -6.538 -3.514 1.00 0.00 C ATOM 784 C HIS A 56 7.082 -6.245 -2.385 1.00 0.00 C ATOM 785 O HIS A 56 8.048 -5.503 -2.566 1.00 0.00 O ATOM 786 CB HIS A 56 6.675 -7.604 -4.445 1.00 0.00 C ATOM 787 CG HIS A 56 5.653 -8.234 -5.340 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.577 -7.978 -6.693 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.663 -9.116 -5.070 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.582 -8.673 -7.215 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.012 -9.373 -6.251 1.00 0.00 N ATOM 0 H HIS A 56 5.963 -5.392 -5.265 1.00 0.00 H new ATOM 0 HA HIS A 56 5.171 -6.911 -3.078 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.456 -7.155 -5.059 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.149 -8.381 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.428 -9.539 -4.104 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.285 -8.669 -8.253 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.217 -10.002 -6.365 1.00 0.00 H new ATOM 799 N LYS A 57 6.829 -6.831 -1.220 1.00 0.00 N ATOM 800 CA LYS A 57 7.692 -6.634 -0.061 1.00 0.00 C ATOM 801 C LYS A 57 9.160 -6.802 -0.441 1.00 0.00 C ATOM 802 O LYS A 57 10.045 -6.250 0.212 1.00 0.00 O ATOM 803 CB LYS A 57 7.325 -7.622 1.048 1.00 0.00 C ATOM 804 CG LYS A 57 7.549 -7.077 2.448 1.00 0.00 C ATOM 805 CD LYS A 57 8.970 -7.330 2.924 1.00 0.00 C ATOM 806 CE LYS A 57 9.125 -7.020 4.405 1.00 0.00 C ATOM 807 NZ LYS A 57 10.547 -7.092 4.841 1.00 0.00 N ATOM 0 H LYS A 57 6.033 -7.447 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 57 7.543 -5.617 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.277 -7.903 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.914 -8.531 0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.346 -6.006 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.845 -7.543 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.237 -8.370 2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.663 -6.716 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.732 -6.024 4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.530 -7.724 4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.610 -6.874 5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.915 -8.049 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.110 -6.403 4.303 1.00 0.00 H new ATOM 821 N GLN A 58 9.409 -7.565 -1.500 1.00 0.00 N ATOM 822 CA GLN A 58 10.770 -7.804 -1.966 1.00 0.00 C ATOM 823 C GLN A 58 11.163 -6.793 -3.038 1.00 0.00 C ATOM 824 O GLN A 58 12.328 -6.406 -3.144 1.00 0.00 O ATOM 825 CB GLN A 58 10.901 -9.225 -2.516 1.00 0.00 C ATOM 826 CG GLN A 58 10.005 -9.500 -3.712 1.00 0.00 C ATOM 827 CD GLN A 58 10.239 -10.871 -4.315 1.00 0.00 C ATOM 828 OE1 GLN A 58 10.991 -11.018 -5.279 1.00 0.00 O ATOM 829 NE2 GLN A 58 9.595 -11.885 -3.748 1.00 0.00 N ATOM 0 H GLN A 58 8.687 -8.028 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 58 11.444 -7.687 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.938 -9.401 -2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.664 -9.935 -1.724 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.962 -9.415 -3.407 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.177 -8.739 -4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.981 -11.717 -2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.714 -12.831 -4.110 1.00 0.00 H new ATOM 838 N CYS A 59 10.186 -6.369 -3.832 1.00 0.00 N ATOM 839 CA CYS A 59 10.429 -5.403 -4.897 1.00 0.00 C ATOM 840 C CYS A 59 10.970 -4.094 -4.330 1.00 0.00 C ATOM 841 O CYS A 59 11.742 -3.393 -4.985 1.00 0.00 O ATOM 842 CB CYS A 59 9.141 -5.140 -5.679 1.00 0.00 C ATOM 843 SG CYS A 59 8.866 -6.288 -7.066 1.00 0.00 S ATOM 0 H CYS A 59 9.217 -6.679 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 59 11.176 -5.822 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.294 -5.203 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.164 -4.121 -6.064 1.00 0.00 H new ATOM 848 N VAL A 60 10.560 -3.769 -3.108 1.00 0.00 N ATOM 849 CA VAL A 60 11.003 -2.545 -2.452 1.00 0.00 C ATOM 850 C VAL A 60 12.525 -2.454 -2.430 1.00 0.00 C ATOM 851 O VAL A 60 13.091 -1.363 -2.364 1.00 0.00 O ATOM 852 CB VAL A 60 10.473 -2.458 -1.009 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.984 -2.766 -0.968 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.247 -3.401 -0.100 1.00 0.00 C ATOM 0 H VAL A 60 9.921 -4.337 -2.552 1.00 0.00 H new ATOM 0 HA VAL A 60 10.600 -1.713 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 60 10.619 -1.440 -0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.627 -2.700 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.447 -2.047 -1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.810 -3.773 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.859 -3.327 0.916 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.135 -4.425 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.302 -3.128 -0.107 1.00 0.00 H new ATOM 864 N ILE A 61 13.182 -3.608 -2.485 1.00 0.00 N ATOM 865 CA ILE A 61 14.639 -3.659 -2.472 1.00 0.00 C ATOM 866 C ILE A 61 15.223 -2.977 -3.704 1.00 0.00 C ATOM 867 O ILE A 61 16.317 -2.416 -3.656 1.00 0.00 O ATOM 868 CB ILE A 61 15.151 -5.110 -2.411 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.663 -5.130 -2.174 1.00 0.00 C ATOM 870 CG2 ILE A 61 14.799 -5.850 -3.692 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.045 -5.174 -0.711 1.00 0.00 C ATOM 0 H ILE A 61 12.728 -4.520 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 61 14.966 -3.130 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 61 14.665 -5.617 -1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.090 -5.996 -2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.106 -4.245 -2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.168 -6.874 -3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.717 -5.861 -3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.260 -5.346 -4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.131 -5.186 -0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.648 -4.294 -0.205 1.00 0.00 H new ATOM 0 HD13 ILE A 61 16.632 -6.073 -0.254 1.00 0.00 H new ATOM 883 N ASN A 62 14.485 -3.028 -4.808 1.00 0.00 N ATOM 884 CA ASN A 62 14.929 -2.414 -6.054 1.00 0.00 C ATOM 885 C ASN A 62 14.315 -1.029 -6.228 1.00 0.00 C ATOM 886 O ASN A 62 14.973 -0.100 -6.696 1.00 0.00 O ATOM 887 CB ASN A 62 14.559 -3.301 -7.245 1.00 0.00 C ATOM 888 CG ASN A 62 15.304 -4.622 -7.236 1.00 0.00 C ATOM 889 OD1 ASN A 62 14.755 -5.606 -6.532 1.00 0.00 O flip ATOM 890 ND2 ASN A 62 16.360 -4.756 -7.854 1.00 0.00 N flip ATOM 0 H ASN A 62 13.577 -3.488 -4.865 1.00 0.00 H new ATOM 0 HA ASN A 62 16.013 -2.308 -6.011 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.486 -3.492 -7.233 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.778 -2.770 -8.172 1.00 0.00 H new ATOM 0 HD21 ASN A 62 16.745 -3.973 -8.382 1.00 0.00 H new ATOM 0 HD22 ASN A 62 16.850 -5.650 -7.838 1.00 0.00 H new ATOM 897 N VAL A 63 13.048 -0.897 -5.846 1.00 0.00 N ATOM 898 CA VAL A 63 12.345 0.375 -5.957 1.00 0.00 C ATOM 899 C VAL A 63 13.265 1.543 -5.623 1.00 0.00 C ATOM 900 O VAL A 63 13.956 1.550 -4.604 1.00 0.00 O ATOM 901 CB VAL A 63 11.117 0.421 -5.027 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.537 1.826 -4.977 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.068 -0.582 -5.481 1.00 0.00 C ATOM 0 H VAL A 63 12.488 -1.656 -5.457 1.00 0.00 H new ATOM 0 HA VAL A 63 12.012 0.463 -6.991 1.00 0.00 H new ATOM 0 HB VAL A 63 11.435 0.149 -4.020 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.671 1.839 -4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.291 2.518 -4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.233 2.130 -5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.208 -0.536 -4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.752 -0.344 -6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.491 -1.586 -5.459 1.00 0.00 H new ATOM 913 N PRO A 64 13.277 2.557 -6.501 1.00 0.00 N ATOM 914 CA PRO A 64 14.108 3.751 -6.320 1.00 0.00 C ATOM 915 C PRO A 64 13.624 4.625 -5.168 1.00 0.00 C ATOM 916 O PRO A 64 12.479 5.075 -5.156 1.00 0.00 O ATOM 917 CB PRO A 64 13.959 4.492 -7.652 1.00 0.00 C ATOM 918 CG PRO A 64 12.646 4.040 -8.192 1.00 0.00 C ATOM 919 CD PRO A 64 12.479 2.617 -7.737 1.00 0.00 C ATOM 0 HA PRO A 64 15.138 3.497 -6.071 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.977 5.572 -7.508 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.773 4.247 -8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.835 4.666 -7.821 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.628 4.107 -9.280 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.433 2.375 -7.552 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.842 1.911 -8.484 1.00 0.00 H new ATOM 927 N SER A 65 14.505 4.862 -4.201 1.00 0.00 N ATOM 928 CA SER A 65 14.166 5.680 -3.042 1.00 0.00 C ATOM 929 C SER A 65 13.357 6.904 -3.459 1.00 0.00 C ATOM 930 O SER A 65 12.615 7.475 -2.658 1.00 0.00 O ATOM 931 CB SER A 65 15.437 6.119 -2.312 1.00 0.00 C ATOM 932 OG SER A 65 16.231 6.960 -3.131 1.00 0.00 O ATOM 0 H SER A 65 15.458 4.499 -4.197 1.00 0.00 H new ATOM 0 HA SER A 65 13.558 5.077 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.170 6.645 -1.395 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.014 5.241 -2.019 1.00 0.00 H new ATOM 0 HG SER A 65 17.036 7.228 -2.641 1.00 0.00 H new ATOM 938 N LEU A 66 13.505 7.303 -4.718 1.00 0.00 N ATOM 939 CA LEU A 66 12.788 8.459 -5.243 1.00 0.00 C ATOM 940 C LEU A 66 11.311 8.401 -4.869 1.00 0.00 C ATOM 941 O LEU A 66 10.662 7.365 -5.019 1.00 0.00 O ATOM 942 CB LEU A 66 12.939 8.530 -6.764 1.00 0.00 C ATOM 943 CG LEU A 66 14.293 9.013 -7.283 1.00 0.00 C ATOM 944 CD1 LEU A 66 14.416 10.521 -7.130 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.427 8.308 -6.552 1.00 0.00 C ATOM 0 H LEU A 66 14.115 6.843 -5.394 1.00 0.00 H new ATOM 0 HA LEU A 66 13.220 9.356 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.748 7.538 -7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.166 9.191 -7.155 1.00 0.00 H new ATOM 0 HG LEU A 66 14.362 8.768 -8.343 1.00 0.00 H new ATOM 0 HD11 LEU A 66 15.386 10.847 -7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.625 11.010 -7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 66 14.325 10.789 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.383 8.664 -6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.361 8.522 -5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.350 7.233 -6.712 1.00 0.00 H new ATOM 957 N CYS A 67 10.784 9.520 -4.384 1.00 0.00 N ATOM 958 CA CYS A 67 9.382 9.598 -3.990 1.00 0.00 C ATOM 959 C CYS A 67 8.906 11.047 -3.958 1.00 0.00 C ATOM 960 O CYS A 67 9.695 11.966 -3.741 1.00 0.00 O ATOM 961 CB CYS A 67 9.180 8.952 -2.618 1.00 0.00 C ATOM 962 SG CYS A 67 7.434 8.692 -2.169 1.00 0.00 S ATOM 0 H CYS A 67 11.307 10.386 -4.254 1.00 0.00 H new ATOM 0 HA CYS A 67 8.792 9.057 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.695 7.992 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.649 9.579 -1.860 1.00 0.00 H new ATOM 967 N GLY A 68 7.609 11.243 -4.174 1.00 0.00 N ATOM 968 CA GLY A 68 7.049 12.582 -4.165 1.00 0.00 C ATOM 969 C GLY A 68 7.024 13.209 -5.545 1.00 0.00 C ATOM 970 O GLY A 68 7.352 14.384 -5.706 1.00 0.00 O ATOM 0 H GLY A 68 6.936 10.498 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.035 12.546 -3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 68 7.632 13.212 -3.494 1.00 0.00 H new ATOM 974 N MET A 69 6.634 12.423 -6.543 1.00 0.00 N ATOM 975 CA MET A 69 6.568 12.908 -7.917 1.00 0.00 C ATOM 976 C MET A 69 5.473 12.188 -8.696 1.00 0.00 C ATOM 977 O MET A 69 5.549 10.979 -8.918 1.00 0.00 O ATOM 978 CB MET A 69 7.916 12.716 -8.614 1.00 0.00 C ATOM 979 CG MET A 69 8.444 11.293 -8.534 1.00 0.00 C ATOM 980 SD MET A 69 10.205 11.184 -8.907 1.00 0.00 S ATOM 981 CE MET A 69 10.912 11.847 -7.401 1.00 0.00 C ATOM 0 H MET A 69 6.359 11.448 -6.426 1.00 0.00 H new ATOM 0 HA MET A 69 6.330 13.971 -7.889 1.00 0.00 H new ATOM 0 HB2 MET A 69 7.818 13.000 -9.662 1.00 0.00 H new ATOM 0 HB3 MET A 69 8.646 13.391 -8.168 1.00 0.00 H new ATOM 0 HG2 MET A 69 8.263 10.898 -7.534 1.00 0.00 H new ATOM 0 HG3 MET A 69 7.889 10.664 -9.230 1.00 0.00 H new ATOM 0 HE1 MET A 69 11.813 12.412 -7.640 1.00 0.00 H new ATOM 0 HE2 MET A 69 10.189 12.505 -6.918 1.00 0.00 H new ATOM 0 HE3 MET A 69 11.165 11.029 -6.727 1.00 0.00 H new ATOM 991 N ASP A 70 4.456 12.936 -9.108 1.00 0.00 N ATOM 992 CA ASP A 70 3.345 12.368 -9.863 1.00 0.00 C ATOM 993 C ASP A 70 3.263 12.985 -11.256 1.00 0.00 C ATOM 994 O ASP A 70 4.006 13.912 -11.580 1.00 0.00 O ATOM 995 CB ASP A 70 2.028 12.587 -9.116 1.00 0.00 C ATOM 996 CG ASP A 70 1.726 11.471 -8.136 1.00 0.00 C ATOM 997 OD1 ASP A 70 1.209 10.422 -8.573 1.00 0.00 O ATOM 998 OD2 ASP A 70 2.005 11.647 -6.931 1.00 0.00 O ATOM 0 H ASP A 70 4.378 13.938 -8.932 1.00 0.00 H new ATOM 0 HA ASP A 70 3.520 11.297 -9.969 1.00 0.00 H new ATOM 0 HB2 ASP A 70 2.071 13.535 -8.580 1.00 0.00 H new ATOM 0 HB3 ASP A 70 1.214 12.664 -9.836 1.00 0.00 H new ATOM 1003 N HIS A 71 2.356 12.464 -12.076 1.00 0.00 N ATOM 1004 CA HIS A 71 2.177 12.964 -13.435 1.00 0.00 C ATOM 1005 C HIS A 71 0.774 13.532 -13.625 1.00 0.00 C ATOM 1006 O HIS A 71 -0.047 13.509 -12.706 1.00 0.00 O ATOM 1007 CB HIS A 71 2.430 11.847 -14.448 1.00 0.00 C ATOM 1008 CG HIS A 71 3.868 11.442 -14.547 1.00 0.00 C ATOM 1009 ND1 HIS A 71 4.515 10.717 -13.569 1.00 0.00 N ATOM 1010 CD2 HIS A 71 4.786 11.664 -15.517 1.00 0.00 C ATOM 1011 CE1 HIS A 71 5.768 10.511 -13.932 1.00 0.00 C ATOM 1012 NE2 HIS A 71 5.958 11.076 -15.111 1.00 0.00 N ATOM 0 H HIS A 71 1.734 11.696 -11.824 1.00 0.00 H new ATOM 0 HA HIS A 71 2.898 13.764 -13.600 1.00 0.00 H new ATOM 0 HB2 HIS A 71 1.834 10.977 -14.173 1.00 0.00 H new ATOM 0 HB3 HIS A 71 2.085 12.173 -15.429 1.00 0.00 H new ATOM 0 HD2 HIS A 71 4.626 12.203 -16.439 1.00 0.00 H new ATOM 0 HE1 HIS A 71 6.511 9.972 -13.362 1.00 0.00 H new ATOM 0 HE2 HIS A 71 6.833 11.075 -15.635 1.00 0.00 H new ATOM 1020 N THR A 72 0.504 14.042 -14.822 1.00 0.00 N ATOM 1021 CA THR A 72 -0.799 14.617 -15.132 1.00 0.00 C ATOM 1022 C THR A 72 -1.858 13.531 -15.283 1.00 0.00 C ATOM 1023 O THR A 72 -1.616 12.498 -15.907 1.00 0.00 O ATOM 1024 CB THR A 72 -0.750 15.454 -16.424 1.00 0.00 C ATOM 1025 OG1 THR A 72 0.295 16.429 -16.338 1.00 0.00 O ATOM 1026 CG2 THR A 72 -2.081 16.150 -16.669 1.00 0.00 C ATOM 0 H THR A 72 1.171 14.069 -15.593 1.00 0.00 H new ATOM 0 HA THR A 72 -1.065 15.266 -14.297 1.00 0.00 H new ATOM 0 HB THR A 72 -0.550 14.781 -17.258 1.00 0.00 H new ATOM 0 HG1 THR A 72 0.320 16.955 -17.164 1.00 0.00 H new ATOM 0 HG21 THR A 72 -2.022 16.735 -17.587 1.00 0.00 H new ATOM 0 HG22 THR A 72 -2.870 15.404 -16.764 1.00 0.00 H new ATOM 0 HG23 THR A 72 -2.306 16.811 -15.832 1.00 0.00 H new ATOM 1034 N GLU A 73 -3.032 13.772 -14.708 1.00 0.00 N ATOM 1035 CA GLU A 73 -4.128 12.813 -14.780 1.00 0.00 C ATOM 1036 C GLU A 73 -4.804 12.860 -16.147 1.00 0.00 C ATOM 1037 O GLU A 73 -5.138 13.933 -16.650 1.00 0.00 O ATOM 1038 CB GLU A 73 -5.154 13.094 -13.681 1.00 0.00 C ATOM 1039 CG GLU A 73 -6.155 11.968 -13.479 1.00 0.00 C ATOM 1040 CD GLU A 73 -6.717 11.932 -12.071 1.00 0.00 C ATOM 1041 OE1 GLU A 73 -7.458 12.869 -11.705 1.00 0.00 O ATOM 1042 OE2 GLU A 73 -6.416 10.969 -11.336 1.00 0.00 O ATOM 0 H GLU A 73 -3.248 14.622 -14.188 1.00 0.00 H new ATOM 0 HA GLU A 73 -3.714 11.815 -14.634 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -4.629 13.274 -12.743 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -5.694 14.009 -13.925 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -6.973 12.083 -14.190 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -5.673 11.015 -13.698 1.00 0.00 H new ATOM 1049 N LYS A 74 -5.003 11.690 -16.743 1.00 0.00 N ATOM 1050 CA LYS A 74 -5.640 11.595 -18.051 1.00 0.00 C ATOM 1051 C LYS A 74 -7.106 11.196 -17.915 1.00 0.00 C ATOM 1052 O LYS A 74 -7.590 10.323 -18.636 1.00 0.00 O ATOM 1053 CB LYS A 74 -4.903 10.581 -18.928 1.00 0.00 C ATOM 1054 CG LYS A 74 -5.145 10.773 -20.415 1.00 0.00 C ATOM 1055 CD LYS A 74 -4.061 11.626 -21.051 1.00 0.00 C ATOM 1056 CE LYS A 74 -4.472 13.088 -21.122 1.00 0.00 C ATOM 1057 NZ LYS A 74 -5.466 13.333 -22.203 1.00 0.00 N ATOM 0 H LYS A 74 -4.732 10.793 -16.340 1.00 0.00 H new ATOM 0 HA LYS A 74 -5.592 12.576 -18.523 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.833 10.652 -18.730 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -5.213 9.575 -18.645 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -5.180 9.801 -20.907 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -6.116 11.243 -20.569 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.140 11.534 -20.476 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.849 11.258 -22.055 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -4.894 13.393 -20.165 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -3.590 13.705 -21.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -5.593 14.357 -22.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -5.124 12.912 -23.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -6.376 12.901 -21.943 1.00 0.00 H new ATOM 1071 N ARG A 75 -7.807 11.841 -16.988 1.00 0.00 N ATOM 1072 CA ARG A 75 -9.218 11.552 -16.759 1.00 0.00 C ATOM 1073 C ARG A 75 -10.101 12.636 -17.370 1.00 0.00 C ATOM 1074 O ARG A 75 -11.152 12.346 -17.940 1.00 0.00 O ATOM 1075 CB ARG A 75 -9.499 11.436 -15.260 1.00 0.00 C ATOM 1076 CG ARG A 75 -9.149 10.076 -14.678 1.00 0.00 C ATOM 1077 CD ARG A 75 -9.393 10.032 -13.178 1.00 0.00 C ATOM 1078 NE ARG A 75 -9.336 8.670 -12.653 1.00 0.00 N ATOM 1079 CZ ARG A 75 -10.367 7.833 -12.670 1.00 0.00 C ATOM 1080 NH1 ARG A 75 -11.528 8.216 -13.182 1.00 0.00 N ATOM 1081 NH2 ARG A 75 -10.237 6.609 -12.174 1.00 0.00 N ATOM 0 H ARG A 75 -7.421 12.567 -16.384 1.00 0.00 H new ATOM 0 HA ARG A 75 -9.452 10.603 -17.241 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -8.933 12.204 -14.732 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.555 11.638 -15.080 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -9.745 9.305 -15.167 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.103 9.849 -14.884 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.649 10.647 -12.672 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.368 10.465 -12.957 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.457 8.344 -12.252 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.631 9.156 -13.564 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.318 7.571 -13.194 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.345 6.311 -11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.029 5.967 -12.187 1.00 0.00 H new ATOM 1095 N GLY A 76 -9.666 13.886 -17.247 1.00 0.00 N ATOM 1096 CA GLY A 76 -10.429 14.994 -17.792 1.00 0.00 C ATOM 1097 C GLY A 76 -10.854 15.984 -16.726 1.00 0.00 C ATOM 1098 O GLY A 76 -10.462 15.864 -15.566 1.00 0.00 O ATOM 0 H GLY A 76 -8.799 14.151 -16.780 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -9.830 15.509 -18.544 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -11.314 14.608 -18.299 1.00 0.00 H new ATOM 1102 N ARG A 77 -11.657 16.967 -17.121 1.00 0.00 N ATOM 1103 CA ARG A 77 -12.133 17.984 -16.191 1.00 0.00 C ATOM 1104 C ARG A 77 -13.471 17.578 -15.579 1.00 0.00 C ATOM 1105 O ARG A 77 -14.318 16.988 -16.250 1.00 0.00 O ATOM 1106 CB ARG A 77 -12.274 19.331 -16.903 1.00 0.00 C ATOM 1107 CG ARG A 77 -13.238 19.300 -18.078 1.00 0.00 C ATOM 1108 CD ARG A 77 -14.646 19.688 -17.654 1.00 0.00 C ATOM 1109 NE ARG A 77 -15.541 19.838 -18.799 1.00 0.00 N ATOM 1110 CZ ARG A 77 -15.979 18.818 -19.528 1.00 0.00 C ATOM 1111 NH1 ARG A 77 -15.608 17.580 -19.233 1.00 0.00 N ATOM 1112 NH2 ARG A 77 -16.791 19.036 -20.554 1.00 0.00 N ATOM 0 H ARG A 77 -11.991 17.081 -18.078 1.00 0.00 H new ATOM 0 HA ARG A 77 -11.400 18.079 -15.390 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -12.613 20.078 -16.185 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -11.294 19.650 -17.256 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -12.890 19.982 -18.854 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -13.250 18.301 -18.514 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -15.044 18.929 -16.980 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -14.612 20.624 -17.096 1.00 0.00 H new ATOM 0 HE ARG A 77 -15.846 20.778 -19.052 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -14.984 17.409 -18.444 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -15.946 16.799 -19.795 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -17.079 19.987 -20.783 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -17.127 18.252 -21.114 1.00 0.00 H new ATOM 1126 N ILE A 78 -13.652 17.897 -14.302 1.00 0.00 N ATOM 1127 CA ILE A 78 -14.886 17.565 -13.600 1.00 0.00 C ATOM 1128 C ILE A 78 -15.368 18.737 -12.752 1.00 0.00 C ATOM 1129 O ILE A 78 -14.565 19.457 -12.156 1.00 0.00 O ATOM 1130 CB ILE A 78 -14.706 16.331 -12.697 1.00 0.00 C ATOM 1131 CG1 ILE A 78 -14.254 15.127 -13.525 1.00 0.00 C ATOM 1132 CG2 ILE A 78 -16.001 16.019 -11.962 1.00 0.00 C ATOM 1133 CD1 ILE A 78 -15.295 14.647 -14.512 1.00 0.00 C ATOM 0 H ILE A 78 -12.960 18.385 -13.733 1.00 0.00 H new ATOM 0 HA ILE A 78 -15.632 17.340 -14.362 1.00 0.00 H new ATOM 0 HB ILE A 78 -13.935 16.550 -11.958 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -13.345 15.389 -14.067 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -13.999 14.309 -12.852 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -15.858 15.144 -11.328 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -16.284 16.872 -11.345 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -16.791 15.817 -12.686 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -14.906 13.791 -15.064 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -16.197 14.353 -13.975 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -15.533 15.450 -15.209 1.00 0.00 H new ATOM 1145 N TYR A 79 -16.682 18.921 -12.699 1.00 0.00 N ATOM 1146 CA TYR A 79 -17.271 20.006 -11.923 1.00 0.00 C ATOM 1147 C TYR A 79 -17.581 19.552 -10.500 1.00 0.00 C ATOM 1148 O TYR A 79 -17.245 18.435 -10.104 1.00 0.00 O ATOM 1149 CB TYR A 79 -18.547 20.510 -12.599 1.00 0.00 C ATOM 1150 CG TYR A 79 -18.397 20.734 -14.086 1.00 0.00 C ATOM 1151 CD1 TYR A 79 -17.313 21.437 -14.597 1.00 0.00 C ATOM 1152 CD2 TYR A 79 -19.339 20.242 -14.982 1.00 0.00 C ATOM 1153 CE1 TYR A 79 -17.172 21.645 -15.955 1.00 0.00 C ATOM 1154 CE2 TYR A 79 -19.205 20.444 -16.342 1.00 0.00 C ATOM 1155 CZ TYR A 79 -18.120 21.146 -16.823 1.00 0.00 C ATOM 1156 OH TYR A 79 -17.983 21.350 -18.177 1.00 0.00 O ATOM 0 H TYR A 79 -17.360 18.333 -13.184 1.00 0.00 H new ATOM 0 HA TYR A 79 -16.547 20.820 -11.876 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -19.347 19.790 -12.428 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -18.852 21.445 -12.128 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -16.567 21.828 -13.920 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -20.190 19.692 -14.608 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -16.324 22.195 -16.335 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -19.946 20.054 -17.025 1.00 0.00 H new ATOM 0 HH TYR A 79 -18.735 20.934 -18.648 1.00 0.00 H new ATOM 1166 N LEU A 80 -18.224 20.427 -9.734 1.00 0.00 N ATOM 1167 CA LEU A 80 -18.581 20.117 -8.354 1.00 0.00 C ATOM 1168 C LEU A 80 -19.897 19.348 -8.291 1.00 0.00 C ATOM 1169 O LEU A 80 -20.663 19.483 -7.336 1.00 0.00 O ATOM 1170 CB LEU A 80 -18.690 21.404 -7.534 1.00 0.00 C ATOM 1171 CG LEU A 80 -19.134 22.652 -8.298 1.00 0.00 C ATOM 1172 CD1 LEU A 80 -20.476 22.414 -8.974 1.00 0.00 C ATOM 1173 CD2 LEU A 80 -19.210 23.851 -7.365 1.00 0.00 C ATOM 0 H LEU A 80 -18.508 21.356 -10.045 1.00 0.00 H new ATOM 0 HA LEU A 80 -17.795 19.490 -7.933 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -19.393 21.233 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -17.719 21.606 -7.081 1.00 0.00 H new ATOM 0 HG LEU A 80 -18.394 22.865 -9.069 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -20.776 23.313 -9.513 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -20.388 21.583 -9.674 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -21.226 22.175 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -19.528 24.730 -7.927 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -19.929 23.649 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -18.228 24.035 -6.928 1.00 0.00 H new ATOM 1185 N LYS A 81 -20.152 18.539 -9.313 1.00 0.00 N ATOM 1186 CA LYS A 81 -21.373 17.744 -9.374 1.00 0.00 C ATOM 1187 C LYS A 81 -21.408 16.713 -8.250 1.00 0.00 C ATOM 1188 O LYS A 81 -20.928 15.591 -8.409 1.00 0.00 O ATOM 1189 CB LYS A 81 -21.481 17.040 -10.729 1.00 0.00 C ATOM 1190 CG LYS A 81 -22.850 16.439 -10.995 1.00 0.00 C ATOM 1191 CD LYS A 81 -23.776 17.438 -11.669 1.00 0.00 C ATOM 1192 CE LYS A 81 -23.487 17.549 -13.158 1.00 0.00 C ATOM 1193 NZ LYS A 81 -23.835 16.297 -13.885 1.00 0.00 N ATOM 0 H LYS A 81 -19.529 18.416 -10.111 1.00 0.00 H new ATOM 0 HA LYS A 81 -22.221 18.418 -9.252 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -21.247 17.753 -11.519 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -20.731 16.251 -10.780 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -22.745 15.556 -11.626 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -23.292 16.108 -10.055 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -24.812 17.133 -11.520 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -23.661 18.416 -11.201 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -24.053 18.381 -13.577 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -22.431 17.774 -13.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -23.951 16.504 -14.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -23.074 15.600 -13.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -24.723 15.911 -13.506 1.00 0.00 H new ATOM 1207 N ALA A 82 -21.980 17.101 -7.115 1.00 0.00 N ATOM 1208 CA ALA A 82 -22.081 16.210 -5.966 1.00 0.00 C ATOM 1209 C ALA A 82 -23.402 16.409 -5.231 1.00 0.00 C ATOM 1210 O ALA A 82 -24.179 17.302 -5.564 1.00 0.00 O ATOM 1211 CB ALA A 82 -20.909 16.433 -5.021 1.00 0.00 C ATOM 0 H ALA A 82 -22.381 18.027 -6.967 1.00 0.00 H new ATOM 0 HA ALA A 82 -22.050 15.183 -6.330 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -20.997 15.761 -4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -19.975 16.232 -5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -20.914 17.466 -4.672 1.00 0.00 H new ATOM 1217 N GLU A 83 -23.649 15.570 -4.230 1.00 0.00 N ATOM 1218 CA GLU A 83 -24.877 15.654 -3.449 1.00 0.00 C ATOM 1219 C GLU A 83 -24.754 14.857 -2.153 1.00 0.00 C ATOM 1220 O GLU A 83 -23.768 14.153 -1.936 1.00 0.00 O ATOM 1221 CB GLU A 83 -26.064 15.140 -4.267 1.00 0.00 C ATOM 1222 CG GLU A 83 -26.718 16.207 -5.128 1.00 0.00 C ATOM 1223 CD GLU A 83 -28.129 15.838 -5.541 1.00 0.00 C ATOM 1224 OE1 GLU A 83 -28.395 14.635 -5.740 1.00 0.00 O ATOM 1225 OE2 GLU A 83 -28.969 16.755 -5.666 1.00 0.00 O ATOM 0 H GLU A 83 -23.015 14.825 -3.941 1.00 0.00 H new ATOM 0 HA GLU A 83 -25.046 16.701 -3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -25.727 14.325 -4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -26.810 14.725 -3.588 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -26.738 17.149 -4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -26.113 16.370 -6.020 1.00 0.00 H new ATOM 1232 N VAL A 84 -25.763 14.973 -1.296 1.00 0.00 N ATOM 1233 CA VAL A 84 -25.770 14.264 -0.022 1.00 0.00 C ATOM 1234 C VAL A 84 -24.394 14.302 0.635 1.00 0.00 C ATOM 1235 O VAL A 84 -23.976 13.340 1.279 1.00 0.00 O ATOM 1236 CB VAL A 84 -26.201 12.796 -0.200 1.00 0.00 C ATOM 1237 CG1 VAL A 84 -25.199 12.045 -1.062 1.00 0.00 C ATOM 1238 CG2 VAL A 84 -26.363 12.121 1.154 1.00 0.00 C ATOM 0 H VAL A 84 -26.587 15.552 -1.461 1.00 0.00 H new ATOM 0 HA VAL A 84 -26.490 14.772 0.620 1.00 0.00 H new ATOM 0 HB VAL A 84 -27.165 12.778 -0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -25.521 11.010 -1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -25.138 12.516 -2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -24.219 12.070 -0.586 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -26.668 11.084 1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -25.414 12.149 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -27.123 12.645 1.733 1.00 0.00 H new ATOM 1248 N ALA A 85 -23.696 15.420 0.468 1.00 0.00 N ATOM 1249 CA ALA A 85 -22.368 15.584 1.047 1.00 0.00 C ATOM 1250 C ALA A 85 -22.441 16.300 2.391 1.00 0.00 C ATOM 1251 O ALA A 85 -22.777 17.483 2.426 1.00 0.00 O ATOM 1252 CB ALA A 85 -21.465 16.347 0.089 1.00 0.00 C ATOM 0 H ALA A 85 -24.027 16.225 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 85 -21.946 14.593 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -20.477 16.462 0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -21.379 15.795 -0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -21.891 17.331 -0.107 1.00 0.00 H new TER 1258 ALA A 85 HETATM 1259 ZN ZN A 201 6.658 6.606 -1.942 1.00 0.00 ZN HETATM 1260 ZN ZN A 401 6.860 -6.744 -7.811 1.00 0.00 ZN