USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 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 Single : A 1 GLY N :NH3+ -130:sc= 0.0403 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -163:sc= -2.03 (180deg=-2.95!) USER MOD Single : A 11 LYS NZ :NH3+ -99:sc= 1.21 (180deg=0.0586) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -178:sc= 0 (180deg=-0.00913) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.017 K(o=-0.017,f=-0.53) USER MOD Single : A 37 LYS NZ :NH3+ -144:sc= 1.31 (180deg=0.406) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.243 -10.698 10.340 1.00 0.00 N ATOM 2 CA GLY A 1 -2.240 -10.446 8.882 1.00 0.00 C ATOM 3 C GLY A 1 -3.588 -10.770 8.255 1.00 0.00 C ATOM 4 O GLY A 1 -4.627 -10.673 8.912 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.869 -9.865 10.837 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.216 -10.883 10.658 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.646 -11.523 10.551 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.992 -9.402 8.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.464 -11.048 8.410 1.00 0.00 H new ATOM 10 N SER A 2 -3.589 -11.155 6.976 1.00 0.00 N ATOM 11 CA SER A 2 -4.791 -11.568 6.227 1.00 0.00 C ATOM 12 C SER A 2 -5.298 -12.965 6.625 1.00 0.00 C ATOM 13 O SER A 2 -4.551 -13.788 7.168 1.00 0.00 O ATOM 14 CB SER A 2 -4.524 -11.485 4.716 1.00 0.00 C ATOM 15 OG SER A 2 -3.394 -12.264 4.352 1.00 0.00 O ATOM 0 H SER A 2 -2.738 -11.191 6.415 1.00 0.00 H new ATOM 0 HA SER A 2 -5.589 -10.873 6.490 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.400 -11.833 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.361 -10.446 4.429 1.00 0.00 H new ATOM 0 HG SER A 2 -3.247 -12.195 3.386 1.00 0.00 H new ATOM 21 N SER A 3 -6.584 -13.235 6.370 1.00 0.00 N ATOM 22 CA SER A 3 -7.256 -14.511 6.676 1.00 0.00 C ATOM 23 C SER A 3 -8.435 -14.783 5.722 1.00 0.00 C ATOM 24 O SER A 3 -8.938 -13.868 5.062 1.00 0.00 O ATOM 25 CB SER A 3 -7.741 -14.493 8.134 1.00 0.00 C ATOM 26 OG SER A 3 -8.122 -15.795 8.553 1.00 0.00 O ATOM 0 H SER A 3 -7.206 -12.555 5.933 1.00 0.00 H new ATOM 0 HA SER A 3 -6.537 -15.318 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.950 -14.115 8.781 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.586 -13.812 8.233 1.00 0.00 H new ATOM 0 HG SER A 3 -8.426 -15.763 9.484 1.00 0.00 H new ATOM 32 N GLY A 4 -8.888 -16.040 5.661 1.00 0.00 N ATOM 33 CA GLY A 4 -10.010 -16.496 4.832 1.00 0.00 C ATOM 34 C GLY A 4 -9.685 -16.687 3.341 1.00 0.00 C ATOM 35 O GLY A 4 -8.568 -16.430 2.878 1.00 0.00 O ATOM 0 H GLY A 4 -8.469 -16.794 6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.376 -17.442 5.232 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.823 -15.776 4.921 1.00 0.00 H new ATOM 39 N SER A 5 -10.677 -17.165 2.586 1.00 0.00 N ATOM 40 CA SER A 5 -10.572 -17.460 1.147 1.00 0.00 C ATOM 41 C SER A 5 -10.413 -16.199 0.283 1.00 0.00 C ATOM 42 O SER A 5 -10.899 -15.121 0.638 1.00 0.00 O ATOM 43 CB SER A 5 -11.805 -18.245 0.671 1.00 0.00 C ATOM 44 OG SER A 5 -11.958 -19.439 1.426 1.00 0.00 O ATOM 0 H SER A 5 -11.603 -17.364 2.965 1.00 0.00 H new ATOM 0 HA SER A 5 -9.669 -18.058 1.024 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.698 -17.627 0.772 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.703 -18.487 -0.387 1.00 0.00 H new ATOM 0 HG SER A 5 -12.748 -19.926 1.112 1.00 0.00 H new ATOM 50 N SER A 6 -9.760 -16.342 -0.877 1.00 0.00 N ATOM 51 CA SER A 6 -9.552 -15.279 -1.882 1.00 0.00 C ATOM 52 C SER A 6 -8.887 -13.999 -1.334 1.00 0.00 C ATOM 53 O SER A 6 -9.171 -12.889 -1.789 1.00 0.00 O ATOM 54 CB SER A 6 -10.853 -14.987 -2.652 1.00 0.00 C ATOM 55 OG SER A 6 -11.373 -16.181 -3.225 1.00 0.00 O ATOM 0 H SER A 6 -9.345 -17.231 -1.156 1.00 0.00 H new ATOM 0 HA SER A 6 -8.821 -15.674 -2.587 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.590 -14.549 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.662 -14.254 -3.436 1.00 0.00 H new ATOM 0 HG SER A 6 -12.201 -15.978 -3.709 1.00 0.00 H new ATOM 61 N GLY A 7 -7.982 -14.145 -0.358 1.00 0.00 N ATOM 62 CA GLY A 7 -7.328 -13.049 0.378 1.00 0.00 C ATOM 63 C GLY A 7 -6.242 -12.262 -0.379 1.00 0.00 C ATOM 64 O GLY A 7 -5.492 -11.511 0.252 1.00 0.00 O ATOM 0 H GLY A 7 -7.671 -15.065 -0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.098 -12.346 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.881 -13.464 1.281 1.00 0.00 H new ATOM 68 N ARG A 8 -6.121 -12.432 -1.704 1.00 0.00 N ATOM 69 CA ARG A 8 -5.146 -11.721 -2.557 1.00 0.00 C ATOM 70 C ARG A 8 -5.424 -10.211 -2.643 1.00 0.00 C ATOM 71 O ARG A 8 -6.572 -9.771 -2.570 1.00 0.00 O ATOM 72 CB ARG A 8 -5.026 -12.401 -3.935 1.00 0.00 C ATOM 73 CG ARG A 8 -6.312 -12.388 -4.776 1.00 0.00 C ATOM 74 CD ARG A 8 -6.086 -13.165 -6.080 1.00 0.00 C ATOM 75 NE ARG A 8 -7.316 -13.236 -6.896 1.00 0.00 N ATOM 76 CZ ARG A 8 -7.710 -12.393 -7.835 1.00 0.00 C ATOM 77 NH1 ARG A 8 -7.030 -11.326 -8.149 1.00 0.00 N ATOM 78 NH2 ARG A 8 -8.816 -12.610 -8.488 1.00 0.00 N ATOM 0 H ARG A 8 -6.709 -13.081 -2.227 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.169 -11.797 -2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.235 -11.908 -4.500 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.716 -13.435 -3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.131 -12.835 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.602 -11.361 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.295 -12.686 -6.656 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.745 -14.174 -5.848 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.933 -14.028 -6.713 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.158 -11.116 -7.663 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.370 -10.701 -8.880 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.381 -13.432 -8.275 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.117 -11.958 -9.212 1.00 0.00 H new ATOM 92 N ALA A 9 -4.355 -9.429 -2.792 1.00 0.00 N ATOM 93 CA ALA A 9 -4.344 -7.967 -2.670 1.00 0.00 C ATOM 94 C ALA A 9 -3.276 -7.312 -3.578 1.00 0.00 C ATOM 95 O ALA A 9 -2.465 -8.011 -4.197 1.00 0.00 O ATOM 96 CB ALA A 9 -4.087 -7.667 -1.186 1.00 0.00 C ATOM 0 H ALA A 9 -3.434 -9.810 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.293 -7.545 -3.001 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.067 -6.588 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.882 -8.106 -0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.129 -8.094 -0.889 1.00 0.00 H new ATOM 102 N MET A 10 -3.246 -5.974 -3.650 1.00 0.00 N ATOM 103 CA MET A 10 -2.197 -5.225 -4.369 1.00 0.00 C ATOM 104 C MET A 10 -0.878 -5.238 -3.571 1.00 0.00 C ATOM 105 O MET A 10 -0.922 -5.246 -2.338 1.00 0.00 O ATOM 106 CB MET A 10 -2.700 -3.806 -4.725 1.00 0.00 C ATOM 107 CG MET A 10 -2.306 -2.688 -3.754 1.00 0.00 C ATOM 108 SD MET A 10 -0.648 -2.020 -4.045 1.00 0.00 S ATOM 109 CE MET A 10 -0.025 -2.023 -2.346 1.00 0.00 C ATOM 0 H MET A 10 -3.947 -5.377 -3.212 1.00 0.00 H new ATOM 0 HA MET A 10 -1.976 -5.716 -5.317 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.326 -3.548 -5.716 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.788 -3.834 -4.793 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.032 -1.879 -3.831 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.361 -3.069 -2.734 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.851 -1.377 -2.278 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.800 -1.655 -1.674 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.250 -3.038 -2.061 1.00 0.00 H new ATOM 119 N LYS A 11 0.283 -5.212 -4.247 1.00 0.00 N ATOM 120 CA LYS A 11 1.629 -5.183 -3.633 1.00 0.00 C ATOM 121 C LYS A 11 2.294 -3.798 -3.737 1.00 0.00 C ATOM 122 O LYS A 11 2.300 -3.195 -4.812 1.00 0.00 O ATOM 123 CB LYS A 11 2.514 -6.255 -4.297 1.00 0.00 C ATOM 124 CG LYS A 11 3.882 -6.380 -3.605 1.00 0.00 C ATOM 125 CD LYS A 11 4.880 -7.218 -4.414 1.00 0.00 C ATOM 126 CE LYS A 11 6.294 -7.038 -3.843 1.00 0.00 C ATOM 127 NZ LYS A 11 6.847 -5.684 -4.122 1.00 0.00 N ATOM 0 H LYS A 11 0.316 -5.210 -5.266 1.00 0.00 H new ATOM 0 HA LYS A 11 1.517 -5.397 -2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.003 -7.217 -4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.660 -6.005 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.296 -5.384 -3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.748 -6.831 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.596 -8.270 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.859 -6.914 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.273 -7.205 -2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.955 -7.793 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.482 -5.731 -4.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.068 -5.025 -4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.378 -5.348 -3.293 1.00 0.00 H new ATOM 141 N CYS A 12 2.933 -3.346 -2.651 1.00 0.00 N ATOM 142 CA CYS A 12 3.694 -2.096 -2.577 1.00 0.00 C ATOM 143 C CYS A 12 4.800 -2.014 -3.655 1.00 0.00 C ATOM 144 O CYS A 12 5.547 -2.988 -3.843 1.00 0.00 O ATOM 145 CB CYS A 12 4.289 -2.013 -1.169 1.00 0.00 C ATOM 146 SG CYS A 12 5.291 -0.502 -0.935 1.00 0.00 S ATOM 0 H CYS A 12 2.933 -3.860 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 12 3.033 -1.252 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.484 -2.031 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.909 -2.891 -0.985 1.00 0.00 H new ATOM 151 N PRO A 13 4.938 -0.864 -4.350 1.00 0.00 N ATOM 152 CA PRO A 13 5.964 -0.667 -5.370 1.00 0.00 C ATOM 153 C PRO A 13 7.378 -0.414 -4.802 1.00 0.00 C ATOM 154 O PRO A 13 8.330 -0.331 -5.583 1.00 0.00 O ATOM 155 CB PRO A 13 5.444 0.466 -6.262 1.00 0.00 C ATOM 156 CG PRO A 13 4.473 1.254 -5.385 1.00 0.00 C ATOM 157 CD PRO A 13 4.002 0.257 -4.331 1.00 0.00 C ATOM 0 HA PRO A 13 6.114 -1.580 -5.946 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.260 1.098 -6.611 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.944 0.072 -7.147 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.963 2.113 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.636 1.638 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.978 0.722 -3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.989 -0.083 -4.548 1.00 0.00 H new ATOM 165 N TYR A 14 7.540 -0.312 -3.474 1.00 0.00 N ATOM 166 CA TYR A 14 8.826 -0.027 -2.805 1.00 0.00 C ATOM 167 C TYR A 14 9.280 -1.115 -1.813 1.00 0.00 C ATOM 168 O TYR A 14 10.489 -1.296 -1.642 1.00 0.00 O ATOM 169 CB TYR A 14 8.735 1.316 -2.072 1.00 0.00 C ATOM 170 CG TYR A 14 8.668 2.537 -2.967 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.451 2.881 -3.580 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.811 3.334 -3.176 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.382 3.990 -4.446 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.737 4.468 -4.007 1.00 0.00 C ATOM 175 CZ TYR A 14 8.525 4.790 -4.657 1.00 0.00 C ATOM 176 OH TYR A 14 8.470 5.868 -5.488 1.00 0.00 O ATOM 0 H TYR A 14 6.767 -0.427 -2.819 1.00 0.00 H new ATOM 0 HA TYR A 14 9.576 -0.000 -3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.851 1.304 -1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.600 1.413 -1.416 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.566 2.293 -3.387 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.744 3.075 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.456 4.228 -4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.607 5.092 -4.148 1.00 0.00 H new ATOM 0 HH TYR A 14 9.347 6.305 -5.515 1.00 0.00 H new ATOM 186 N CYS A 15 8.347 -1.833 -1.171 1.00 0.00 N ATOM 187 CA CYS A 15 8.643 -2.935 -0.244 1.00 0.00 C ATOM 188 C CYS A 15 7.919 -4.244 -0.626 1.00 0.00 C ATOM 189 O CYS A 15 7.979 -4.679 -1.777 1.00 0.00 O ATOM 190 CB CYS A 15 8.505 -2.468 1.226 1.00 0.00 C ATOM 191 SG CYS A 15 6.793 -2.217 1.794 1.00 0.00 S ATOM 0 H CYS A 15 7.348 -1.661 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 15 9.692 -3.216 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.982 -3.205 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.053 -1.534 1.348 1.00 0.00 H new ATOM 196 N ASP A 16 7.280 -4.894 0.345 1.00 0.00 N ATOM 197 CA ASP A 16 6.606 -6.194 0.225 1.00 0.00 C ATOM 198 C ASP A 16 5.259 -6.248 0.983 1.00 0.00 C ATOM 199 O ASP A 16 4.681 -7.321 1.156 1.00 0.00 O ATOM 200 CB ASP A 16 7.587 -7.293 0.674 1.00 0.00 C ATOM 201 CG ASP A 16 7.142 -8.712 0.266 1.00 0.00 C ATOM 202 OD1 ASP A 16 6.850 -8.933 -0.934 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.151 -9.624 1.129 1.00 0.00 O ATOM 0 H ASP A 16 7.213 -4.511 1.288 1.00 0.00 H new ATOM 0 HA ASP A 16 6.335 -6.359 -0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.569 -7.091 0.246 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.697 -7.252 1.758 1.00 0.00 H new ATOM 208 N PHE A 17 4.746 -5.102 1.449 1.00 0.00 N ATOM 209 CA PHE A 17 3.454 -5.011 2.140 1.00 0.00 C ATOM 210 C PHE A 17 2.266 -4.957 1.156 1.00 0.00 C ATOM 211 O PHE A 17 2.388 -4.433 0.044 1.00 0.00 O ATOM 212 CB PHE A 17 3.466 -3.820 3.113 1.00 0.00 C ATOM 213 CG PHE A 17 2.544 -3.997 4.307 1.00 0.00 C ATOM 214 CD1 PHE A 17 1.199 -3.585 4.243 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.031 -4.594 5.486 1.00 0.00 C ATOM 216 CE1 PHE A 17 0.349 -3.765 5.348 1.00 0.00 C ATOM 217 CE2 PHE A 17 2.181 -4.772 6.592 1.00 0.00 C ATOM 218 CZ PHE A 17 0.839 -4.358 6.525 1.00 0.00 C ATOM 0 H PHE A 17 5.221 -4.204 1.356 1.00 0.00 H new ATOM 0 HA PHE A 17 3.310 -5.923 2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.484 -3.665 3.471 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.177 -2.918 2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.819 -3.129 3.341 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.060 -4.916 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.682 -3.447 5.293 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.560 -5.228 7.495 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.187 -4.495 7.375 1.00 0.00 H new ATOM 228 N TYR A 18 1.109 -5.485 1.570 1.00 0.00 N ATOM 229 CA TYR A 18 -0.108 -5.584 0.751 1.00 0.00 C ATOM 230 C TYR A 18 -1.267 -4.691 1.228 1.00 0.00 C ATOM 231 O TYR A 18 -1.461 -4.503 2.431 1.00 0.00 O ATOM 232 CB TYR A 18 -0.552 -7.050 0.662 1.00 0.00 C ATOM 233 CG TYR A 18 0.382 -7.914 -0.162 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.575 -8.397 0.404 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.084 -8.188 -1.510 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.489 -9.117 -0.385 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.988 -8.921 -2.300 1.00 0.00 C ATOM 238 CZ TYR A 18 2.201 -9.381 -1.742 1.00 0.00 C ATOM 239 OH TYR A 18 3.086 -10.067 -2.518 1.00 0.00 O ATOM 0 H TYR A 18 0.988 -5.866 2.508 1.00 0.00 H new ATOM 0 HA TYR A 18 0.154 -5.208 -0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.622 -7.462 1.669 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.551 -7.093 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.790 -8.215 1.447 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.842 -7.834 -1.939 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.414 -9.469 0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.754 -9.132 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 18 2.724 -10.158 -3.424 1.00 0.00 H new ATOM 249 N PHE A 19 -2.070 -4.186 0.282 1.00 0.00 N ATOM 250 CA PHE A 19 -3.251 -3.342 0.539 1.00 0.00 C ATOM 251 C PHE A 19 -4.453 -3.706 -0.352 1.00 0.00 C ATOM 252 O PHE A 19 -4.301 -4.163 -1.488 1.00 0.00 O ATOM 253 CB PHE A 19 -2.919 -1.850 0.343 1.00 0.00 C ATOM 254 CG PHE A 19 -1.974 -1.230 1.360 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.581 -1.425 1.268 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.492 -0.419 2.389 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.283 -0.813 2.191 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.629 0.182 3.321 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.241 -0.020 3.226 1.00 0.00 C ATOM 0 H PHE A 19 -1.914 -4.356 -0.712 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.529 -3.530 1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.485 -1.724 -0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.852 -1.287 0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.176 -2.048 0.484 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.558 -0.258 2.462 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.351 -0.952 2.105 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.032 0.799 4.110 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.422 0.434 3.948 1.00 0.00 H new ATOM 269 N MET A 20 -5.659 -3.445 0.161 1.00 0.00 N ATOM 270 CA MET A 20 -6.928 -3.533 -0.580 1.00 0.00 C ATOM 271 C MET A 20 -7.214 -2.237 -1.374 1.00 0.00 C ATOM 272 O MET A 20 -6.379 -1.332 -1.442 1.00 0.00 O ATOM 273 CB MET A 20 -8.059 -3.889 0.410 1.00 0.00 C ATOM 274 CG MET A 20 -7.850 -5.243 1.106 1.00 0.00 C ATOM 275 SD MET A 20 -7.659 -6.690 0.019 1.00 0.00 S ATOM 276 CE MET A 20 -9.294 -6.761 -0.763 1.00 0.00 C ATOM 0 H MET A 20 -5.787 -3.158 1.131 1.00 0.00 H new ATOM 0 HA MET A 20 -6.863 -4.324 -1.327 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.131 -3.107 1.166 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.009 -3.905 -0.124 1.00 0.00 H new ATOM 0 HG2 MET A 20 -6.964 -5.170 1.737 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.698 -5.422 1.767 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.341 -7.621 -1.431 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.061 -6.856 0.006 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.464 -5.848 -1.334 1.00 0.00 H new ATOM 286 N LYS A 21 -8.412 -2.129 -1.969 1.00 0.00 N ATOM 287 CA LYS A 21 -8.849 -1.018 -2.847 1.00 0.00 C ATOM 288 C LYS A 21 -8.988 0.359 -2.164 1.00 0.00 C ATOM 289 O LYS A 21 -9.258 1.350 -2.844 1.00 0.00 O ATOM 290 CB LYS A 21 -10.160 -1.416 -3.555 1.00 0.00 C ATOM 291 CG LYS A 21 -9.984 -2.615 -4.502 1.00 0.00 C ATOM 292 CD LYS A 21 -11.301 -2.956 -5.211 1.00 0.00 C ATOM 293 CE LYS A 21 -11.097 -4.130 -6.176 1.00 0.00 C ATOM 294 NZ LYS A 21 -12.355 -4.477 -6.889 1.00 0.00 N ATOM 0 H LYS A 21 -9.136 -2.838 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.043 -0.874 -3.566 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.914 -1.658 -2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.536 -0.564 -4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.217 -2.388 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.636 -3.480 -3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.063 -3.210 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.664 -2.086 -5.758 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.325 -3.875 -6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.740 -4.999 -5.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.180 -5.275 -7.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.084 -4.744 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.682 -3.655 -7.436 1.00 0.00 H new ATOM 308 N ASN A 22 -8.770 0.454 -0.849 1.00 0.00 N ATOM 309 CA ASN A 22 -8.740 1.706 -0.075 1.00 0.00 C ATOM 310 C ASN A 22 -7.416 2.474 -0.304 1.00 0.00 C ATOM 311 O ASN A 22 -6.588 2.624 0.599 1.00 0.00 O ATOM 312 CB ASN A 22 -9.021 1.390 1.410 1.00 0.00 C ATOM 313 CG ASN A 22 -10.430 0.885 1.697 1.00 0.00 C ATOM 314 OD1 ASN A 22 -11.326 0.888 0.862 1.00 0.00 O ATOM 315 ND2 ASN A 22 -10.680 0.441 2.908 1.00 0.00 N ATOM 0 H ASN A 22 -8.603 -0.368 -0.269 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.525 2.378 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.305 0.642 1.750 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.845 2.290 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.613 0.103 3.145 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.941 0.434 3.611 1.00 0.00 H new ATOM 322 N GLY A 23 -7.204 2.942 -1.539 1.00 0.00 N ATOM 323 CA GLY A 23 -5.937 3.512 -2.022 1.00 0.00 C ATOM 324 C GLY A 23 -5.466 4.787 -1.308 1.00 0.00 C ATOM 325 O GLY A 23 -4.276 5.098 -1.346 1.00 0.00 O ATOM 0 H GLY A 23 -7.931 2.935 -2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.159 2.755 -1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.040 3.730 -3.085 1.00 0.00 H new ATOM 329 N SER A 24 -6.353 5.496 -0.604 1.00 0.00 N ATOM 330 CA SER A 24 -6.026 6.721 0.147 1.00 0.00 C ATOM 331 C SER A 24 -4.950 6.507 1.221 1.00 0.00 C ATOM 332 O SER A 24 -4.137 7.399 1.457 1.00 0.00 O ATOM 333 CB SER A 24 -7.290 7.279 0.813 1.00 0.00 C ATOM 334 OG SER A 24 -8.321 7.471 -0.147 1.00 0.00 O ATOM 0 H SER A 24 -7.336 5.234 -0.536 1.00 0.00 H new ATOM 0 HA SER A 24 -5.624 7.427 -0.579 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.631 6.593 1.588 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.061 8.226 1.303 1.00 0.00 H new ATOM 0 HG SER A 24 -9.119 7.826 0.297 1.00 0.00 H new ATOM 340 N ASP A 25 -4.896 5.323 1.846 1.00 0.00 N ATOM 341 CA ASP A 25 -3.862 4.974 2.834 1.00 0.00 C ATOM 342 C ASP A 25 -2.605 4.353 2.196 1.00 0.00 C ATOM 343 O ASP A 25 -1.493 4.546 2.692 1.00 0.00 O ATOM 344 CB ASP A 25 -4.470 4.054 3.901 1.00 0.00 C ATOM 345 CG ASP A 25 -3.548 3.921 5.124 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.140 4.970 5.680 1.00 0.00 O ATOM 347 OD2 ASP A 25 -3.274 2.779 5.561 1.00 0.00 O ATOM 0 H ASP A 25 -5.571 4.576 1.681 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.521 5.897 3.304 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.437 4.448 4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.651 3.068 3.472 1.00 0.00 H new ATOM 352 N LEU A 26 -2.752 3.686 1.044 1.00 0.00 N ATOM 353 CA LEU A 26 -1.622 3.229 0.225 1.00 0.00 C ATOM 354 C LEU A 26 -0.789 4.414 -0.292 1.00 0.00 C ATOM 355 O LEU A 26 0.439 4.344 -0.289 1.00 0.00 O ATOM 356 CB LEU A 26 -2.155 2.353 -0.922 1.00 0.00 C ATOM 357 CG LEU A 26 -1.093 1.937 -1.957 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.072 1.179 -1.322 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.745 1.068 -3.032 1.00 0.00 C ATOM 0 H LEU A 26 -3.663 3.447 0.652 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.950 2.629 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.602 1.454 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.951 2.893 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.687 2.848 -2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.793 0.908 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.556 1.812 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.301 0.275 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.995 0.773 -3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.172 0.177 -2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.534 1.633 -3.528 1.00 0.00 H new ATOM 371 N GLN A 27 -1.428 5.530 -0.663 1.00 0.00 N ATOM 372 CA GLN A 27 -0.713 6.760 -1.019 1.00 0.00 C ATOM 373 C GLN A 27 0.196 7.228 0.129 1.00 0.00 C ATOM 374 O GLN A 27 1.366 7.514 -0.116 1.00 0.00 O ATOM 375 CB GLN A 27 -1.701 7.866 -1.422 1.00 0.00 C ATOM 376 CG GLN A 27 -2.387 7.631 -2.781 1.00 0.00 C ATOM 377 CD GLN A 27 -1.468 7.754 -4.001 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.287 8.074 -3.932 1.00 0.00 O ATOM 379 NE2 GLN A 27 -1.981 7.504 -5.188 1.00 0.00 N ATOM 0 H GLN A 27 -2.443 5.606 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.077 6.541 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.466 7.953 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.171 8.818 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.832 6.636 -2.779 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.204 8.345 -2.887 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.961 7.236 -5.274 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.398 7.579 -6.022 1.00 0.00 H new ATOM 388 N ARG A 28 -0.278 7.207 1.386 1.00 0.00 N ATOM 389 CA ARG A 28 0.546 7.539 2.569 1.00 0.00 C ATOM 390 C ARG A 28 1.708 6.563 2.760 1.00 0.00 C ATOM 391 O ARG A 28 2.835 6.996 2.991 1.00 0.00 O ATOM 392 CB ARG A 28 -0.301 7.608 3.855 1.00 0.00 C ATOM 393 CG ARG A 28 -1.494 8.570 3.745 1.00 0.00 C ATOM 394 CD ARG A 28 -2.048 8.986 5.113 1.00 0.00 C ATOM 395 NE ARG A 28 -2.522 7.842 5.920 1.00 0.00 N ATOM 396 CZ ARG A 28 -2.898 7.870 7.184 1.00 0.00 C ATOM 397 NH1 ARG A 28 -2.909 8.965 7.895 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.273 6.766 7.753 1.00 0.00 N ATOM 0 H ARG A 28 -1.241 6.960 1.614 1.00 0.00 H new ATOM 0 HA ARG A 28 0.965 8.527 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.669 6.610 4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.334 7.921 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.188 9.460 3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.286 8.095 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.273 9.516 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.871 9.686 4.967 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.563 6.937 5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.618 9.848 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.208 8.937 8.870 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.274 5.894 7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.567 6.770 8.730 1.00 0.00 H new ATOM 412 N HIS A 29 1.457 5.263 2.609 1.00 0.00 N ATOM 413 CA HIS A 29 2.488 4.220 2.698 1.00 0.00 C ATOM 414 C HIS A 29 3.589 4.383 1.631 1.00 0.00 C ATOM 415 O HIS A 29 4.772 4.192 1.920 1.00 0.00 O ATOM 416 CB HIS A 29 1.817 2.842 2.602 1.00 0.00 C ATOM 417 CG HIS A 29 2.794 1.695 2.695 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.270 1.120 3.849 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.391 1.049 1.648 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.134 0.149 3.516 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.275 0.080 2.171 1.00 0.00 N ATOM 0 H HIS A 29 0.524 4.897 2.419 1.00 0.00 H new ATOM 0 HA HIS A 29 2.990 4.317 3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.080 2.748 3.399 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.276 2.774 1.658 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.010 1.387 4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.216 1.246 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.646 -0.488 4.222 1.00 0.00 H new ATOM 429 N ILE A 30 3.231 4.777 0.407 1.00 0.00 N ATOM 430 CA ILE A 30 4.189 5.029 -0.680 1.00 0.00 C ATOM 431 C ILE A 30 4.948 6.342 -0.475 1.00 0.00 C ATOM 432 O ILE A 30 6.179 6.358 -0.525 1.00 0.00 O ATOM 433 CB ILE A 30 3.456 4.987 -2.035 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.086 3.526 -2.366 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.333 5.597 -3.138 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.115 3.429 -3.543 1.00 0.00 C ATOM 0 H ILE A 30 2.260 4.932 0.137 1.00 0.00 H new ATOM 0 HA ILE A 30 4.943 4.242 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 30 2.542 5.578 -1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.993 2.967 -2.598 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.639 3.058 -1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.801 5.560 -4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.561 6.634 -2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.261 5.031 -3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.884 2.382 -3.739 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.197 3.964 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.571 3.871 -4.429 1.00 0.00 H new ATOM 448 N TRP A 31 4.234 7.431 -0.187 1.00 0.00 N ATOM 449 CA TRP A 31 4.833 8.729 0.159 1.00 0.00 C ATOM 450 C TRP A 31 5.855 8.621 1.306 1.00 0.00 C ATOM 451 O TRP A 31 6.855 9.340 1.318 1.00 0.00 O ATOM 452 CB TRP A 31 3.712 9.712 0.522 1.00 0.00 C ATOM 453 CG TRP A 31 2.880 10.209 -0.620 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.294 10.318 -1.901 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.493 10.677 -0.612 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.265 10.778 -2.688 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.127 11.024 -1.949 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.506 10.851 0.387 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.149 11.507 -2.281 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.778 11.335 0.065 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.106 11.663 -1.262 1.00 0.00 C ATOM 0 H TRP A 31 3.214 7.441 -0.186 1.00 0.00 H new ATOM 0 HA TRP A 31 5.384 9.092 -0.708 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.052 9.230 1.243 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.158 10.572 1.022 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.286 10.079 -2.255 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.335 10.920 -3.696 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.740 10.609 1.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.392 11.755 -3.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.516 11.455 0.844 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.092 12.034 -1.499 1.00 0.00 H new ATOM 472 N ALA A 32 5.657 7.676 2.229 1.00 0.00 N ATOM 473 CA ALA A 32 6.587 7.388 3.321 1.00 0.00 C ATOM 474 C ALA A 32 7.905 6.742 2.839 1.00 0.00 C ATOM 475 O ALA A 32 8.975 7.094 3.341 1.00 0.00 O ATOM 476 CB ALA A 32 5.874 6.500 4.345 1.00 0.00 C ATOM 0 H ALA A 32 4.830 7.079 2.237 1.00 0.00 H new ATOM 0 HA ALA A 32 6.879 8.332 3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.553 6.275 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.998 7.021 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.563 5.571 3.867 1.00 0.00 H new ATOM 482 N HIS A 33 7.861 5.860 1.831 1.00 0.00 N ATOM 483 CA HIS A 33 9.065 5.331 1.171 1.00 0.00 C ATOM 484 C HIS A 33 9.806 6.413 0.361 1.00 0.00 C ATOM 485 O HIS A 33 11.036 6.404 0.295 1.00 0.00 O ATOM 486 CB HIS A 33 8.700 4.151 0.262 1.00 0.00 C ATOM 487 CG HIS A 33 8.212 2.923 0.988 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.948 2.138 1.843 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.013 2.295 0.799 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.218 1.059 2.162 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.027 1.082 1.519 1.00 0.00 N ATOM 0 H HIS A 33 6.990 5.492 1.449 1.00 0.00 H new ATOM 0 HA HIS A 33 9.740 4.989 1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.928 4.474 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.575 3.882 -0.330 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.890 2.341 2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.194 2.665 0.200 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.536 0.280 2.838 1.00 0.00 H new ATOM 499 N GLU A 34 9.077 7.387 -0.195 1.00 0.00 N ATOM 500 CA GLU A 34 9.643 8.603 -0.806 1.00 0.00 C ATOM 501 C GLU A 34 10.159 9.637 0.228 1.00 0.00 C ATOM 502 O GLU A 34 10.672 10.691 -0.152 1.00 0.00 O ATOM 503 CB GLU A 34 8.622 9.239 -1.768 1.00 0.00 C ATOM 504 CG GLU A 34 8.286 8.337 -2.963 1.00 0.00 C ATOM 505 CD GLU A 34 7.429 9.101 -3.989 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.182 9.127 -3.848 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.996 9.700 -4.936 1.00 0.00 O ATOM 0 H GLU A 34 8.058 7.355 -0.236 1.00 0.00 H new ATOM 0 HA GLU A 34 10.522 8.289 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.707 9.465 -1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.017 10.187 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.205 7.990 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.750 7.452 -2.619 1.00 0.00 H new ATOM 514 N GLY A 35 10.058 9.347 1.532 1.00 0.00 N ATOM 515 CA GLY A 35 10.581 10.175 2.627 1.00 0.00 C ATOM 516 C GLY A 35 9.718 11.388 3.005 1.00 0.00 C ATOM 517 O GLY A 35 10.186 12.267 3.732 1.00 0.00 O ATOM 0 H GLY A 35 9.595 8.501 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.701 9.547 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.574 10.529 2.350 1.00 0.00 H new ATOM 521 N VAL A 36 8.473 11.460 2.522 1.00 0.00 N ATOM 522 CA VAL A 36 7.527 12.556 2.797 1.00 0.00 C ATOM 523 C VAL A 36 6.886 12.383 4.182 1.00 0.00 C ATOM 524 O VAL A 36 6.482 11.277 4.554 1.00 0.00 O ATOM 525 CB VAL A 36 6.451 12.651 1.695 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.538 13.869 1.884 1.00 0.00 C ATOM 527 CG2 VAL A 36 7.068 12.747 0.294 1.00 0.00 C ATOM 0 H VAL A 36 8.082 10.741 1.913 1.00 0.00 H new ATOM 0 HA VAL A 36 8.084 13.493 2.796 1.00 0.00 H new ATOM 0 HB VAL A 36 5.869 11.734 1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.796 13.895 1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.032 13.799 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.136 14.780 1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.274 12.812 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.696 13.636 0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.674 11.861 0.102 1.00 0.00 H new ATOM 537 N LYS A 37 6.778 13.484 4.940 1.00 0.00 N ATOM 538 CA LYS A 37 6.159 13.561 6.278 1.00 0.00 C ATOM 539 C LYS A 37 5.424 14.893 6.489 1.00 0.00 C ATOM 540 O LYS A 37 4.355 14.885 7.136 1.00 0.00 O ATOM 541 CB LYS A 37 7.222 13.274 7.364 1.00 0.00 C ATOM 542 CG LYS A 37 8.285 14.377 7.537 1.00 0.00 C ATOM 543 CD LYS A 37 7.942 15.382 8.654 1.00 0.00 C ATOM 544 CE LYS A 37 8.532 16.767 8.356 1.00 0.00 C ATOM 545 NZ LYS A 37 7.628 17.561 7.483 1.00 0.00 N ATOM 546 OXT LYS A 37 5.928 15.936 6.007 1.00 0.00 O ATOM 0 H LYS A 37 7.134 14.387 4.626 1.00 0.00 H new ATOM 0 HA LYS A 37 5.391 12.792 6.360 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.715 13.125 8.318 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.726 12.339 7.121 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.247 13.914 7.757 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.398 14.915 6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.860 15.460 8.757 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.327 15.017 9.606 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.701 17.302 9.291 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.503 16.655 7.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.195 18.137 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.018 16.918 6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.038 18.184 8.070 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.842 -0.373 1.164 1.00 0.00 ZN