USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 174:sc= 1.55 (180deg=1.18) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.327 USER MOD Single : A 1 GLY N :NH3+ 161:sc= 0.647 (180deg=0.44) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -160:sc= -1.85 (180deg=-3.6!) USER MOD Single : A 14 TYR OH : rot 161:sc= 0.0603 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0731 K(o=-0.073,f=-0.77) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0659 X(o=-0.066,f=-0.066) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.412 -15.540 3.599 1.00 0.00 N ATOM 2 CA GLY A 1 -7.382 -15.397 4.652 1.00 0.00 C ATOM 3 C GLY A 1 -7.682 -14.232 5.585 1.00 0.00 C ATOM 4 O GLY A 1 -8.667 -13.517 5.402 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.031 -16.107 2.815 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.249 -16.014 3.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.681 -14.599 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.323 -16.319 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.407 -15.249 4.188 1.00 0.00 H new ATOM 10 N SER A 2 -6.822 -13.999 6.581 1.00 0.00 N ATOM 11 CA SER A 2 -7.007 -12.949 7.607 1.00 0.00 C ATOM 12 C SER A 2 -6.975 -11.513 7.053 1.00 0.00 C ATOM 13 O SER A 2 -7.532 -10.600 7.666 1.00 0.00 O ATOM 14 CB SER A 2 -5.931 -13.091 8.694 1.00 0.00 C ATOM 15 OG SER A 2 -5.905 -14.410 9.222 1.00 0.00 O ATOM 0 H SER A 2 -5.964 -14.537 6.706 1.00 0.00 H new ATOM 0 HA SER A 2 -8.006 -13.103 8.015 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.955 -12.844 8.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.125 -12.379 9.496 1.00 0.00 H new ATOM 0 HG SER A 2 -5.210 -14.473 9.910 1.00 0.00 H new ATOM 21 N SER A 3 -6.360 -11.305 5.883 1.00 0.00 N ATOM 22 CA SER A 3 -6.327 -10.030 5.145 1.00 0.00 C ATOM 23 C SER A 3 -7.587 -9.754 4.303 1.00 0.00 C ATOM 24 O SER A 3 -7.804 -8.616 3.877 1.00 0.00 O ATOM 25 CB SER A 3 -5.083 -10.010 4.249 1.00 0.00 C ATOM 26 OG SER A 3 -5.069 -11.144 3.391 1.00 0.00 O ATOM 0 H SER A 3 -5.851 -12.047 5.403 1.00 0.00 H new ATOM 0 HA SER A 3 -6.293 -9.235 5.890 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.070 -9.097 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.184 -10.002 4.865 1.00 0.00 H new ATOM 0 HG SER A 3 -4.270 -11.116 2.824 1.00 0.00 H new ATOM 32 N GLY A 4 -8.428 -10.768 4.065 1.00 0.00 N ATOM 33 CA GLY A 4 -9.668 -10.679 3.286 1.00 0.00 C ATOM 34 C GLY A 4 -10.160 -12.046 2.800 1.00 0.00 C ATOM 35 O GLY A 4 -9.357 -12.930 2.477 1.00 0.00 O ATOM 0 H GLY A 4 -8.257 -11.708 4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.443 -10.214 3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.506 -10.029 2.426 1.00 0.00 H new ATOM 39 N SER A 5 -11.480 -12.229 2.720 1.00 0.00 N ATOM 40 CA SER A 5 -12.131 -13.526 2.444 1.00 0.00 C ATOM 41 C SER A 5 -11.758 -14.144 1.087 1.00 0.00 C ATOM 42 O SER A 5 -11.710 -15.369 0.961 1.00 0.00 O ATOM 43 CB SER A 5 -13.656 -13.365 2.514 1.00 0.00 C ATOM 44 OG SER A 5 -14.044 -12.798 3.758 1.00 0.00 O ATOM 0 H SER A 5 -12.147 -11.467 2.847 1.00 0.00 H new ATOM 0 HA SER A 5 -11.766 -14.210 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.998 -12.730 1.697 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.136 -14.335 2.385 1.00 0.00 H new ATOM 0 HG SER A 5 -15.019 -12.701 3.784 1.00 0.00 H new ATOM 50 N SER A 6 -11.454 -13.309 0.087 1.00 0.00 N ATOM 51 CA SER A 6 -11.035 -13.699 -1.271 1.00 0.00 C ATOM 52 C SER A 6 -9.544 -13.445 -1.570 1.00 0.00 C ATOM 53 O SER A 6 -9.075 -13.762 -2.667 1.00 0.00 O ATOM 54 CB SER A 6 -11.928 -12.989 -2.296 1.00 0.00 C ATOM 55 OG SER A 6 -11.871 -11.578 -2.120 1.00 0.00 O ATOM 0 H SER A 6 -11.494 -12.297 0.204 1.00 0.00 H new ATOM 0 HA SER A 6 -11.157 -14.780 -1.343 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.608 -13.248 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.957 -13.333 -2.189 1.00 0.00 H new ATOM 0 HG SER A 6 -12.445 -11.142 -2.784 1.00 0.00 H new ATOM 61 N GLY A 7 -8.782 -12.895 -0.614 1.00 0.00 N ATOM 62 CA GLY A 7 -7.372 -12.522 -0.794 1.00 0.00 C ATOM 63 C GLY A 7 -7.164 -11.462 -1.890 1.00 0.00 C ATOM 64 O GLY A 7 -7.914 -10.485 -1.971 1.00 0.00 O ATOM 0 H GLY A 7 -9.134 -12.694 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.979 -12.143 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.796 -13.413 -1.044 1.00 0.00 H new ATOM 68 N ARG A 8 -6.142 -11.666 -2.738 1.00 0.00 N ATOM 69 CA ARG A 8 -5.842 -10.884 -3.959 1.00 0.00 C ATOM 70 C ARG A 8 -5.762 -9.357 -3.734 1.00 0.00 C ATOM 71 O ARG A 8 -6.287 -8.562 -4.517 1.00 0.00 O ATOM 72 CB ARG A 8 -6.800 -11.332 -5.090 1.00 0.00 C ATOM 73 CG ARG A 8 -6.337 -11.029 -6.528 1.00 0.00 C ATOM 74 CD ARG A 8 -5.081 -11.814 -6.936 1.00 0.00 C ATOM 75 NE ARG A 8 -4.742 -11.583 -8.354 1.00 0.00 N ATOM 76 CZ ARG A 8 -3.749 -12.136 -9.029 1.00 0.00 C ATOM 77 NH1 ARG A 8 -2.925 -12.986 -8.482 1.00 0.00 N ATOM 78 NH2 ARG A 8 -3.561 -11.842 -10.284 1.00 0.00 N ATOM 0 H ARG A 8 -5.467 -12.416 -2.587 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.824 -11.110 -4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.959 -12.407 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.766 -10.852 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.145 -11.264 -7.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.137 -9.962 -6.621 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.243 -11.516 -6.306 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.244 -12.878 -6.767 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.335 -10.929 -8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.035 -13.244 -7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.170 -13.392 -9.035 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.182 -11.182 -10.752 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.793 -12.272 -10.799 1.00 0.00 H new ATOM 92 N ALA A 9 -5.099 -8.948 -2.652 1.00 0.00 N ATOM 93 CA ALA A 9 -4.778 -7.546 -2.366 1.00 0.00 C ATOM 94 C ALA A 9 -3.726 -6.969 -3.338 1.00 0.00 C ATOM 95 O ALA A 9 -3.024 -7.711 -4.036 1.00 0.00 O ATOM 96 CB ALA A 9 -4.304 -7.442 -0.913 1.00 0.00 C ATOM 0 H ALA A 9 -4.763 -9.592 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.677 -6.947 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.061 -6.405 -0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.095 -7.785 -0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.418 -8.062 -0.774 1.00 0.00 H new ATOM 102 N MET A 10 -3.583 -5.641 -3.356 1.00 0.00 N ATOM 103 CA MET A 10 -2.506 -4.950 -4.079 1.00 0.00 C ATOM 104 C MET A 10 -1.183 -5.069 -3.305 1.00 0.00 C ATOM 105 O MET A 10 -1.215 -5.164 -2.075 1.00 0.00 O ATOM 106 CB MET A 10 -2.928 -3.494 -4.366 1.00 0.00 C ATOM 107 CG MET A 10 -2.484 -2.442 -3.339 1.00 0.00 C ATOM 108 SD MET A 10 -0.787 -1.825 -3.544 1.00 0.00 S ATOM 109 CE MET A 10 -0.130 -2.091 -1.874 1.00 0.00 C ATOM 0 H MET A 10 -4.215 -5.008 -2.866 1.00 0.00 H new ATOM 0 HA MET A 10 -2.332 -5.423 -5.045 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.532 -3.209 -5.341 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.015 -3.461 -4.441 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.169 -1.596 -3.390 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.580 -2.869 -2.341 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.748 -1.462 -1.724 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.892 -1.833 -1.138 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.149 -3.138 -1.755 1.00 0.00 H new ATOM 119 N LYS A 11 -0.034 -5.023 -3.995 1.00 0.00 N ATOM 120 CA LYS A 11 1.310 -5.040 -3.383 1.00 0.00 C ATOM 121 C LYS A 11 2.095 -3.746 -3.648 1.00 0.00 C ATOM 122 O LYS A 11 2.075 -3.222 -4.765 1.00 0.00 O ATOM 123 CB LYS A 11 2.070 -6.293 -3.841 1.00 0.00 C ATOM 124 CG LYS A 11 3.265 -6.570 -2.919 1.00 0.00 C ATOM 125 CD LYS A 11 3.926 -7.914 -3.238 1.00 0.00 C ATOM 126 CE LYS A 11 4.934 -8.213 -2.126 1.00 0.00 C ATOM 127 NZ LYS A 11 5.337 -9.638 -2.083 1.00 0.00 N ATOM 0 H LYS A 11 -0.008 -4.972 -5.013 1.00 0.00 H new ATOM 0 HA LYS A 11 1.193 -5.086 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.398 -7.152 -3.842 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.418 -6.159 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.998 -5.770 -3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.933 -6.565 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.177 -8.704 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.425 -7.874 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.820 -7.594 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.502 -7.934 -1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.094 -9.764 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.518 -10.222 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.682 -9.930 -3.020 1.00 0.00 H new ATOM 141 N CYS A 12 2.787 -3.251 -2.620 1.00 0.00 N ATOM 142 CA CYS A 12 3.493 -1.966 -2.595 1.00 0.00 C ATOM 143 C CYS A 12 4.543 -1.843 -3.722 1.00 0.00 C ATOM 144 O CYS A 12 5.267 -2.807 -4.002 1.00 0.00 O ATOM 145 CB CYS A 12 4.127 -1.857 -1.200 1.00 0.00 C ATOM 146 SG CYS A 12 5.185 -0.382 -1.008 1.00 0.00 S ATOM 0 H CYS A 12 2.875 -3.759 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 12 2.801 -1.144 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.337 -1.830 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.721 -2.750 -1.006 1.00 0.00 H new ATOM 151 N PRO A 13 4.663 -0.662 -4.367 1.00 0.00 N ATOM 152 CA PRO A 13 5.648 -0.439 -5.422 1.00 0.00 C ATOM 153 C PRO A 13 7.103 -0.335 -4.912 1.00 0.00 C ATOM 154 O PRO A 13 8.019 -0.224 -5.731 1.00 0.00 O ATOM 155 CB PRO A 13 5.164 0.797 -6.189 1.00 0.00 C ATOM 156 CG PRO A 13 4.257 1.542 -5.212 1.00 0.00 C ATOM 157 CD PRO A 13 3.767 0.482 -4.236 1.00 0.00 C ATOM 0 HA PRO A 13 5.706 -1.303 -6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.002 1.420 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.623 0.514 -7.092 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.800 2.333 -4.695 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.423 2.015 -5.731 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.775 0.864 -3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.740 0.196 -4.461 1.00 0.00 H new ATOM 165 N TYR A 14 7.336 -0.397 -3.591 1.00 0.00 N ATOM 166 CA TYR A 14 8.666 -0.281 -2.967 1.00 0.00 C ATOM 167 C TYR A 14 9.038 -1.439 -2.019 1.00 0.00 C ATOM 168 O TYR A 14 10.232 -1.717 -1.867 1.00 0.00 O ATOM 169 CB TYR A 14 8.752 1.043 -2.194 1.00 0.00 C ATOM 170 CG TYR A 14 8.673 2.299 -3.042 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.421 2.765 -3.484 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.845 3.004 -3.381 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.343 3.900 -4.312 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.766 4.167 -4.172 1.00 0.00 C ATOM 175 CZ TYR A 14 8.514 4.606 -4.656 1.00 0.00 C ATOM 176 OH TYR A 14 8.426 5.702 -5.458 1.00 0.00 O ATOM 0 H TYR A 14 6.588 -0.532 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 14 9.382 -0.320 -3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.946 1.069 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.689 1.059 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.519 2.251 -3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.805 2.652 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.385 4.231 -4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.662 4.722 -4.408 1.00 0.00 H new ATOM 0 HH TYR A 14 9.238 6.242 -5.364 1.00 0.00 H new ATOM 186 N CYS A 15 8.065 -2.105 -1.377 1.00 0.00 N ATOM 187 CA CYS A 15 8.311 -3.157 -0.377 1.00 0.00 C ATOM 188 C CYS A 15 7.355 -4.370 -0.475 1.00 0.00 C ATOM 189 O CYS A 15 6.606 -4.538 -1.439 1.00 0.00 O ATOM 190 CB CYS A 15 8.363 -2.517 1.026 1.00 0.00 C ATOM 191 SG CYS A 15 6.712 -2.143 1.681 1.00 0.00 S ATOM 0 H CYS A 15 7.074 -1.926 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 15 9.282 -3.604 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.878 -3.191 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.949 -1.599 0.982 1.00 0.00 H new ATOM 196 N ASP A 16 7.427 -5.260 0.519 1.00 0.00 N ATOM 197 CA ASP A 16 6.690 -6.528 0.581 1.00 0.00 C ATOM 198 C ASP A 16 5.236 -6.388 1.095 1.00 0.00 C ATOM 199 O ASP A 16 4.504 -7.377 1.144 1.00 0.00 O ATOM 200 CB ASP A 16 7.513 -7.517 1.427 1.00 0.00 C ATOM 201 CG ASP A 16 7.032 -8.974 1.304 1.00 0.00 C ATOM 202 OD1 ASP A 16 6.962 -9.492 0.163 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.778 -9.622 2.348 1.00 0.00 O ATOM 0 H ASP A 16 8.022 -5.113 1.334 1.00 0.00 H new ATOM 0 HA ASP A 16 6.572 -6.906 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.558 -7.460 1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.468 -7.214 2.473 1.00 0.00 H new ATOM 208 N PHE A 17 4.804 -5.186 1.495 1.00 0.00 N ATOM 209 CA PHE A 17 3.518 -4.954 2.171 1.00 0.00 C ATOM 210 C PHE A 17 2.306 -4.839 1.213 1.00 0.00 C ATOM 211 O PHE A 17 2.449 -4.459 0.046 1.00 0.00 O ATOM 212 CB PHE A 17 3.662 -3.728 3.086 1.00 0.00 C ATOM 213 CG PHE A 17 2.670 -3.679 4.233 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.940 -4.368 5.430 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.477 -2.944 4.109 1.00 0.00 C ATOM 216 CE1 PHE A 17 2.024 -4.319 6.497 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.561 -2.892 5.174 1.00 0.00 C ATOM 218 CZ PHE A 17 0.834 -3.579 6.370 1.00 0.00 C ATOM 0 H PHE A 17 5.345 -4.333 1.357 1.00 0.00 H new ATOM 0 HA PHE A 17 3.289 -5.837 2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.672 -3.712 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.548 -2.826 2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.853 -4.936 5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.264 -2.417 3.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.234 -4.850 7.414 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.352 -2.324 5.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.132 -3.539 7.190 1.00 0.00 H new ATOM 228 N TYR A 18 1.103 -5.142 1.718 1.00 0.00 N ATOM 229 CA TYR A 18 -0.164 -5.166 0.963 1.00 0.00 C ATOM 230 C TYR A 18 -1.233 -4.186 1.488 1.00 0.00 C ATOM 231 O TYR A 18 -1.323 -3.940 2.692 1.00 0.00 O ATOM 232 CB TYR A 18 -0.745 -6.590 0.967 1.00 0.00 C ATOM 233 CG TYR A 18 0.121 -7.645 0.307 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.181 -8.233 1.021 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.139 -8.050 -1.016 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.988 -9.208 0.412 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.659 -9.034 -1.626 1.00 0.00 C ATOM 238 CZ TYR A 18 1.725 -9.624 -0.910 1.00 0.00 C ATOM 239 OH TYR A 18 2.500 -10.584 -1.489 1.00 0.00 O ATOM 0 H TYR A 18 0.977 -5.387 2.700 1.00 0.00 H new ATOM 0 HA TYR A 18 0.086 -4.842 -0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.927 -6.887 2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.712 -6.571 0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.375 -7.934 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.955 -7.603 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.813 -9.641 0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.457 -9.339 -2.642 1.00 0.00 H new ATOM 0 HH TYR A 18 2.183 -10.754 -2.401 1.00 0.00 H new ATOM 249 N PHE A 19 -2.097 -3.693 0.591 1.00 0.00 N ATOM 250 CA PHE A 19 -3.305 -2.903 0.914 1.00 0.00 C ATOM 251 C PHE A 19 -4.497 -3.259 0.001 1.00 0.00 C ATOM 252 O PHE A 19 -4.345 -3.907 -1.037 1.00 0.00 O ATOM 253 CB PHE A 19 -3.026 -1.385 0.807 1.00 0.00 C ATOM 254 CG PHE A 19 -2.182 -0.770 1.908 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.779 -0.731 1.805 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.811 -0.177 3.022 1.00 0.00 C ATOM 257 CE1 PHE A 19 -0.016 -0.092 2.796 1.00 0.00 C ATOM 258 CE2 PHE A 19 -2.044 0.449 4.021 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.645 0.499 3.905 1.00 0.00 C ATOM 0 H PHE A 19 -1.976 -3.834 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.567 -3.156 1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.533 -1.196 -0.146 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.983 -0.864 0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.288 -1.194 0.962 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.887 -0.204 3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.060 -0.055 2.705 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.531 0.891 4.878 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.055 0.990 4.665 1.00 0.00 H new ATOM 269 N MET A 20 -5.696 -2.794 0.366 1.00 0.00 N ATOM 270 CA MET A 20 -6.878 -2.828 -0.507 1.00 0.00 C ATOM 271 C MET A 20 -6.650 -1.909 -1.726 1.00 0.00 C ATOM 272 O MET A 20 -6.075 -0.824 -1.592 1.00 0.00 O ATOM 273 CB MET A 20 -8.119 -2.451 0.325 1.00 0.00 C ATOM 274 CG MET A 20 -9.459 -2.668 -0.392 1.00 0.00 C ATOM 275 SD MET A 20 -9.957 -1.355 -1.539 1.00 0.00 S ATOM 276 CE MET A 20 -11.499 -2.066 -2.171 1.00 0.00 C ATOM 0 H MET A 20 -5.877 -2.381 1.281 1.00 0.00 H new ATOM 0 HA MET A 20 -7.048 -3.828 -0.906 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.115 -3.036 1.245 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.042 -1.403 0.614 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.407 -3.607 -0.943 1.00 0.00 H new ATOM 0 HG3 MET A 20 -10.239 -2.783 0.361 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.944 -1.384 -2.896 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.289 -3.021 -2.653 1.00 0.00 H new ATOM 0 HE3 MET A 20 -12.193 -2.221 -1.345 1.00 0.00 H new ATOM 286 N LYS A 21 -7.098 -2.331 -2.917 1.00 0.00 N ATOM 287 CA LYS A 21 -6.785 -1.708 -4.225 1.00 0.00 C ATOM 288 C LYS A 21 -7.142 -0.217 -4.382 1.00 0.00 C ATOM 289 O LYS A 21 -6.585 0.446 -5.257 1.00 0.00 O ATOM 290 CB LYS A 21 -7.419 -2.552 -5.349 1.00 0.00 C ATOM 291 CG LYS A 21 -8.958 -2.557 -5.331 1.00 0.00 C ATOM 292 CD LYS A 21 -9.523 -3.413 -6.473 1.00 0.00 C ATOM 293 CE LYS A 21 -11.057 -3.397 -6.434 1.00 0.00 C ATOM 294 NZ LYS A 21 -11.640 -4.209 -7.534 1.00 0.00 N ATOM 0 H LYS A 21 -7.709 -3.142 -3.007 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.697 -1.708 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -7.078 -2.172 -6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.061 -3.578 -5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.312 -2.942 -4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.329 -1.536 -5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -9.172 -3.032 -7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.160 -4.437 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.401 -3.783 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.413 -2.370 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.678 -4.176 -7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.331 -3.826 -8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.320 -5.194 -7.445 1.00 0.00 H new ATOM 308 N ASN A 22 -8.044 0.307 -3.550 1.00 0.00 N ATOM 309 CA ASN A 22 -8.491 1.707 -3.531 1.00 0.00 C ATOM 310 C ASN A 22 -8.325 2.378 -2.142 1.00 0.00 C ATOM 311 O ASN A 22 -8.947 3.407 -1.863 1.00 0.00 O ATOM 312 CB ASN A 22 -9.938 1.746 -4.066 1.00 0.00 C ATOM 313 CG ASN A 22 -10.406 3.137 -4.483 1.00 0.00 C ATOM 314 OD1 ASN A 22 -9.637 4.001 -4.885 1.00 0.00 O ATOM 315 ND2 ASN A 22 -11.696 3.387 -4.446 1.00 0.00 N ATOM 0 H ASN A 22 -8.506 -0.257 -2.837 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.853 2.307 -4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -10.017 1.075 -4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.609 1.363 -3.298 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.049 4.294 -4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.344 2.674 -4.113 1.00 0.00 H new ATOM 322 N GLY A 23 -7.520 1.795 -1.244 1.00 0.00 N ATOM 323 CA GLY A 23 -7.280 2.321 0.107 1.00 0.00 C ATOM 324 C GLY A 23 -6.436 3.603 0.113 1.00 0.00 C ATOM 325 O GLY A 23 -5.403 3.678 -0.553 1.00 0.00 O ATOM 0 H GLY A 23 -7.010 0.933 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.238 2.521 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.777 1.559 0.703 1.00 0.00 H new ATOM 329 N SER A 24 -6.849 4.610 0.891 1.00 0.00 N ATOM 330 CA SER A 24 -6.152 5.910 0.987 1.00 0.00 C ATOM 331 C SER A 24 -4.815 5.817 1.742 1.00 0.00 C ATOM 332 O SER A 24 -3.853 6.508 1.406 1.00 0.00 O ATOM 333 CB SER A 24 -7.085 6.929 1.655 1.00 0.00 C ATOM 334 OG SER A 24 -6.559 8.243 1.559 1.00 0.00 O ATOM 0 H SER A 24 -7.681 4.551 1.478 1.00 0.00 H new ATOM 0 HA SER A 24 -5.905 6.234 -0.024 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.067 6.892 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.225 6.666 2.703 1.00 0.00 H new ATOM 0 HG SER A 24 -7.173 8.873 1.991 1.00 0.00 H new ATOM 340 N ASP A 25 -4.709 4.902 2.713 1.00 0.00 N ATOM 341 CA ASP A 25 -3.495 4.681 3.516 1.00 0.00 C ATOM 342 C ASP A 25 -2.286 4.220 2.677 1.00 0.00 C ATOM 343 O ASP A 25 -1.140 4.491 3.046 1.00 0.00 O ATOM 344 CB ASP A 25 -3.796 3.654 4.615 1.00 0.00 C ATOM 345 CG ASP A 25 -4.836 4.175 5.621 1.00 0.00 C ATOM 346 OD1 ASP A 25 -4.451 4.886 6.580 1.00 0.00 O ATOM 347 OD2 ASP A 25 -6.042 3.873 5.455 1.00 0.00 O ATOM 0 H ASP A 25 -5.477 4.282 2.969 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.217 5.640 3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.161 2.733 4.160 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.875 3.406 5.142 1.00 0.00 H new ATOM 352 N LEU A 26 -2.525 3.599 1.514 1.00 0.00 N ATOM 353 CA LEU A 26 -1.482 3.247 0.547 1.00 0.00 C ATOM 354 C LEU A 26 -0.726 4.485 0.038 1.00 0.00 C ATOM 355 O LEU A 26 0.493 4.436 -0.124 1.00 0.00 O ATOM 356 CB LEU A 26 -2.129 2.488 -0.624 1.00 0.00 C ATOM 357 CG LEU A 26 -1.153 2.130 -1.761 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.009 1.266 -1.273 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.902 1.380 -2.858 1.00 0.00 C ATOM 0 H LEU A 26 -3.461 3.324 1.217 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.747 2.613 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.578 1.571 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.938 3.094 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.741 3.064 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.670 1.039 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.566 1.804 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.379 0.337 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.211 1.127 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.331 0.466 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.700 2.010 -3.250 1.00 0.00 H new ATOM 371 N GLN A 27 -1.418 5.607 -0.179 1.00 0.00 N ATOM 372 CA GLN A 27 -0.787 6.834 -0.673 1.00 0.00 C ATOM 373 C GLN A 27 0.224 7.372 0.351 1.00 0.00 C ATOM 374 O GLN A 27 1.363 7.668 -0.010 1.00 0.00 O ATOM 375 CB GLN A 27 -1.852 7.887 -1.026 1.00 0.00 C ATOM 376 CG GLN A 27 -2.864 7.422 -2.088 1.00 0.00 C ATOM 377 CD GLN A 27 -2.200 7.004 -3.398 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.071 5.830 -3.718 1.00 0.00 O ATOM 379 NE2 GLN A 27 -1.737 7.940 -4.203 1.00 0.00 N ATOM 0 H GLN A 27 -2.422 5.691 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.239 6.601 -1.586 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.392 8.161 -0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.353 8.788 -1.384 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.438 6.583 -1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.571 8.227 -2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.836 8.924 -3.952 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.280 7.680 -5.077 1.00 0.00 H new ATOM 388 N ARG A 28 -0.143 7.384 1.642 1.00 0.00 N ATOM 389 CA ARG A 28 0.762 7.735 2.751 1.00 0.00 C ATOM 390 C ARG A 28 1.915 6.737 2.897 1.00 0.00 C ATOM 391 O ARG A 28 3.056 7.159 3.067 1.00 0.00 O ATOM 392 CB ARG A 28 -0.057 7.883 4.048 1.00 0.00 C ATOM 393 CG ARG A 28 0.765 8.277 5.289 1.00 0.00 C ATOM 394 CD ARG A 28 1.504 9.613 5.133 1.00 0.00 C ATOM 395 NE ARG A 28 2.262 9.952 6.352 1.00 0.00 N ATOM 396 CZ ARG A 28 3.071 10.985 6.515 1.00 0.00 C ATOM 397 NH1 ARG A 28 3.249 11.884 5.592 1.00 0.00 N ATOM 398 NH2 ARG A 28 3.728 11.137 7.626 1.00 0.00 N ATOM 0 H ARG A 28 -1.086 7.148 1.950 1.00 0.00 H new ATOM 0 HA ARG A 28 1.235 8.691 2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.831 8.634 3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.565 6.940 4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.101 8.336 6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.491 7.491 5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.184 9.558 4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.787 10.405 4.916 1.00 0.00 H new ATOM 0 HE ARG A 28 2.151 9.326 7.150 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.755 11.807 4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.882 12.666 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.621 10.457 8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.350 11.936 7.745 1.00 0.00 H new ATOM 412 N HIS A 29 1.649 5.437 2.768 1.00 0.00 N ATOM 413 CA HIS A 29 2.677 4.388 2.808 1.00 0.00 C ATOM 414 C HIS A 29 3.710 4.528 1.670 1.00 0.00 C ATOM 415 O HIS A 29 4.904 4.317 1.882 1.00 0.00 O ATOM 416 CB HIS A 29 1.979 3.021 2.772 1.00 0.00 C ATOM 417 CG HIS A 29 2.935 1.857 2.786 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.420 1.211 3.900 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.468 1.234 1.692 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.233 0.224 3.496 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.327 0.211 2.144 1.00 0.00 N ATOM 0 H HIS A 29 0.705 5.075 2.631 1.00 0.00 H new ATOM 0 HA HIS A 29 3.246 4.489 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.310 2.941 3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.360 2.962 1.877 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.199 1.443 4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.266 1.482 0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.741 -0.464 4.155 1.00 0.00 H new ATOM 429 N ILE A 30 3.282 4.928 0.471 1.00 0.00 N ATOM 430 CA ILE A 30 4.177 5.188 -0.667 1.00 0.00 C ATOM 431 C ILE A 30 4.954 6.493 -0.484 1.00 0.00 C ATOM 432 O ILE A 30 6.176 6.511 -0.625 1.00 0.00 O ATOM 433 CB ILE A 30 3.370 5.176 -1.979 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.938 3.733 -2.310 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.212 5.763 -3.122 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.887 3.688 -3.420 1.00 0.00 C ATOM 0 H ILE A 30 2.297 5.083 0.257 1.00 0.00 H new ATOM 0 HA ILE A 30 4.920 4.392 -0.716 1.00 0.00 H new ATOM 0 HB ILE A 30 2.478 5.791 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.810 3.154 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.538 3.260 -1.413 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.632 5.750 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.487 6.790 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.115 5.166 -3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.613 2.652 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.003 4.244 -3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.295 4.136 -4.326 1.00 0.00 H new ATOM 448 N TRP A 31 4.267 7.576 -0.120 1.00 0.00 N ATOM 449 CA TRP A 31 4.907 8.858 0.212 1.00 0.00 C ATOM 450 C TRP A 31 5.963 8.726 1.326 1.00 0.00 C ATOM 451 O TRP A 31 6.950 9.461 1.330 1.00 0.00 O ATOM 452 CB TRP A 31 3.826 9.886 0.573 1.00 0.00 C ATOM 453 CG TRP A 31 3.036 10.420 -0.584 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.530 10.666 -1.819 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.624 10.807 -0.642 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.526 11.115 -2.644 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.326 11.228 -1.974 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.564 10.860 0.293 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.046 11.651 -2.366 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.724 11.287 -0.086 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.986 11.679 -1.412 1.00 0.00 C ATOM 0 H TRP A 31 3.250 7.594 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 31 5.452 9.203 -0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.136 9.429 1.282 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.301 10.723 1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.560 10.530 -2.113 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.653 11.337 -3.631 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.745 10.568 1.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.143 11.951 -3.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.517 11.314 0.647 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.977 12.000 -1.696 1.00 0.00 H new ATOM 472 N ALA A 32 5.820 7.740 2.217 1.00 0.00 N ATOM 473 CA ALA A 32 6.809 7.414 3.245 1.00 0.00 C ATOM 474 C ALA A 32 8.091 6.777 2.664 1.00 0.00 C ATOM 475 O ALA A 32 9.193 7.133 3.085 1.00 0.00 O ATOM 476 CB ALA A 32 6.149 6.508 4.289 1.00 0.00 C ATOM 0 H ALA A 32 4.998 7.136 2.243 1.00 0.00 H new ATOM 0 HA ALA A 32 7.138 8.340 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.874 6.256 5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.304 7.028 4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.799 5.594 3.809 1.00 0.00 H new ATOM 482 N HIS A 33 7.977 5.900 1.657 1.00 0.00 N ATOM 483 CA HIS A 33 9.131 5.376 0.908 1.00 0.00 C ATOM 484 C HIS A 33 9.823 6.468 0.066 1.00 0.00 C ATOM 485 O HIS A 33 11.049 6.484 -0.048 1.00 0.00 O ATOM 486 CB HIS A 33 8.700 4.215 0.003 1.00 0.00 C ATOM 487 CG HIS A 33 8.246 2.979 0.737 1.00 0.00 C ATOM 488 ND1 HIS A 33 9.023 2.180 1.544 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.032 2.364 0.614 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.302 1.107 1.900 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.073 1.148 1.330 1.00 0.00 N ATOM 0 H HIS A 33 7.081 5.532 1.337 1.00 0.00 H new ATOM 0 HA HIS A 33 9.852 5.017 1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.890 4.556 -0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.534 3.950 -0.646 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.985 2.372 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.185 2.744 0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.652 0.319 2.551 1.00 0.00 H new ATOM 499 N GLU A 34 9.052 7.425 -0.460 1.00 0.00 N ATOM 500 CA GLU A 34 9.552 8.648 -1.113 1.00 0.00 C ATOM 501 C GLU A 34 10.136 9.692 -0.129 1.00 0.00 C ATOM 502 O GLU A 34 10.631 10.738 -0.558 1.00 0.00 O ATOM 503 CB GLU A 34 8.430 9.257 -1.975 1.00 0.00 C ATOM 504 CG GLU A 34 8.129 8.445 -3.244 1.00 0.00 C ATOM 505 CD GLU A 34 9.192 8.698 -4.335 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.233 7.997 -4.361 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.998 9.613 -5.172 1.00 0.00 O ATOM 0 H GLU A 34 8.033 7.373 -0.445 1.00 0.00 H new ATOM 0 HA GLU A 34 10.392 8.357 -1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.522 9.332 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.710 10.271 -2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.100 7.383 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.143 8.712 -3.624 1.00 0.00 H new ATOM 514 N GLY A 35 10.122 9.421 1.183 1.00 0.00 N ATOM 515 CA GLY A 35 10.761 10.247 2.216 1.00 0.00 C ATOM 516 C GLY A 35 9.983 11.505 2.631 1.00 0.00 C ATOM 517 O GLY A 35 10.561 12.398 3.258 1.00 0.00 O ATOM 0 H GLY A 35 9.654 8.599 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.921 9.631 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.744 10.551 1.857 1.00 0.00 H new ATOM 521 N VAL A 36 8.694 11.604 2.294 1.00 0.00 N ATOM 522 CA VAL A 36 7.815 12.722 2.685 1.00 0.00 C ATOM 523 C VAL A 36 7.507 12.652 4.190 1.00 0.00 C ATOM 524 O VAL A 36 7.208 11.577 4.722 1.00 0.00 O ATOM 525 CB VAL A 36 6.519 12.737 1.848 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.647 13.961 2.154 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.809 12.756 0.338 1.00 0.00 C ATOM 0 H VAL A 36 8.218 10.899 1.731 1.00 0.00 H new ATOM 0 HA VAL A 36 8.338 13.657 2.484 1.00 0.00 H new ATOM 0 HB VAL A 36 5.993 11.822 2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.746 13.928 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.369 13.956 3.208 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.205 14.870 1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.869 12.766 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.385 13.647 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.379 11.868 0.066 1.00 0.00 H new ATOM 537 N LYS A 37 7.585 13.799 4.879 1.00 0.00 N ATOM 538 CA LYS A 37 7.369 13.930 6.335 1.00 0.00 C ATOM 539 C LYS A 37 5.916 13.669 6.753 1.00 0.00 C ATOM 540 O LYS A 37 4.979 14.024 6.004 1.00 0.00 O ATOM 541 CB LYS A 37 7.854 15.304 6.828 1.00 0.00 C ATOM 542 CG LYS A 37 9.377 15.470 6.689 1.00 0.00 C ATOM 543 CD LYS A 37 9.845 16.809 7.274 1.00 0.00 C ATOM 544 CE LYS A 37 11.368 16.938 7.137 1.00 0.00 C ATOM 545 NZ LYS A 37 11.863 18.219 7.706 1.00 0.00 N ATOM 546 OXT LYS A 37 5.706 13.070 7.830 1.00 0.00 O ATOM 0 H LYS A 37 7.806 14.688 4.431 1.00 0.00 H new ATOM 0 HA LYS A 37 7.964 13.153 6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.352 16.089 6.262 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.570 15.434 7.872 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.883 14.650 7.200 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.657 15.412 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.354 17.633 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.559 16.876 8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.851 16.103 7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.646 16.875 6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.896 18.272 7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.420 19.016 7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.620 18.267 8.716 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.824 -0.266 1.063 1.00 0.00 ZN