USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -158:sc= 1.09 (180deg=1.05) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -179:sc= -0.0395 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -2.13! C(o=-2.1!,f=-4.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.124 USER MOD Single : A 24 SER OG : rot 82:sc= 0.796 USER MOD Single : A 26 HIS : no HD1:sc= -0.319 X(o=-0.32,f=0.071) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.246 3.495 -1.526 1.00 0.00 N ATOM 2 CA GLY A 1 11.480 4.294 -2.751 1.00 0.00 C ATOM 3 C GLY A 1 11.833 3.418 -3.932 1.00 0.00 C ATOM 4 O GLY A 1 13.007 3.296 -4.288 1.00 0.00 O ATOM 0 H1 GLY A 1 10.664 4.042 -0.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.752 2.614 -1.775 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.158 3.266 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.587 4.875 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.286 5.006 -2.573 1.00 0.00 H new ATOM 10 N SER A 2 10.816 2.796 -4.525 1.00 0.00 N ATOM 11 CA SER A 2 10.995 1.914 -5.675 1.00 0.00 C ATOM 12 C SER A 2 11.940 0.757 -5.350 1.00 0.00 C ATOM 13 O SER A 2 12.820 0.412 -6.148 1.00 0.00 O ATOM 14 CB SER A 2 11.518 2.700 -6.881 1.00 0.00 C ATOM 15 OG SER A 2 10.625 3.741 -7.246 1.00 0.00 O ATOM 0 H SER A 2 9.847 2.889 -4.222 1.00 0.00 H new ATOM 0 HA SER A 2 10.020 1.494 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.495 3.122 -6.646 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.657 2.025 -7.725 1.00 0.00 H new ATOM 0 HG SER A 2 10.986 4.226 -8.017 1.00 0.00 H new ATOM 21 N THR A 3 11.739 0.139 -4.193 1.00 0.00 N ATOM 22 CA THR A 3 12.544 -1.004 -3.798 1.00 0.00 C ATOM 23 C THR A 3 12.195 -2.221 -4.647 1.00 0.00 C ATOM 24 O THR A 3 11.035 -2.623 -4.711 1.00 0.00 O ATOM 25 CB THR A 3 12.337 -1.347 -2.312 1.00 0.00 C ATOM 26 OG1 THR A 3 12.226 -0.141 -1.547 1.00 0.00 O ATOM 27 CG2 THR A 3 13.489 -2.186 -1.782 1.00 0.00 C ATOM 0 H THR A 3 11.027 0.411 -3.515 1.00 0.00 H new ATOM 0 HA THR A 3 13.589 -0.737 -3.954 1.00 0.00 H new ATOM 0 HB THR A 3 11.418 -1.926 -2.218 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.109 -0.364 -0.600 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.319 -2.415 -0.730 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.554 -3.114 -2.349 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.421 -1.631 -1.886 1.00 0.00 H new ATOM 35 N ARG A 4 13.200 -2.760 -5.339 1.00 0.00 N ATOM 36 CA ARG A 4 13.013 -3.907 -6.228 1.00 0.00 C ATOM 37 C ARG A 4 11.910 -3.620 -7.244 1.00 0.00 C ATOM 38 O ARG A 4 10.909 -4.338 -7.314 1.00 0.00 O ATOM 39 CB ARG A 4 12.676 -5.175 -5.431 1.00 0.00 C ATOM 40 CG ARG A 4 13.458 -5.322 -4.136 1.00 0.00 C ATOM 41 CD ARG A 4 14.633 -6.270 -4.299 1.00 0.00 C ATOM 42 NE ARG A 4 14.205 -7.651 -4.517 1.00 0.00 N ATOM 43 CZ ARG A 4 14.316 -8.621 -3.606 1.00 0.00 C ATOM 44 NH1 ARG A 4 14.808 -8.354 -2.401 1.00 0.00 N ATOM 45 NH2 ARG A 4 13.936 -9.856 -3.906 1.00 0.00 N ATOM 0 H ARG A 4 14.160 -2.417 -5.300 1.00 0.00 H new ATOM 0 HA ARG A 4 13.950 -4.075 -6.759 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.611 -5.174 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.866 -6.046 -6.058 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.819 -4.345 -3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.798 -5.691 -3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 4 15.246 -5.945 -5.140 1.00 0.00 H new ATOM 0 HD3 ARG A 4 15.261 -6.223 -3.410 1.00 0.00 H new ATOM 0 HE ARG A 4 13.796 -7.888 -5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.102 -7.405 -2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 4 14.891 -9.098 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.560 -10.063 -4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.020 -10.598 -3.212 1.00 0.00 H new ATOM 59 N GLY A 5 12.047 -2.501 -7.944 1.00 0.00 N ATOM 60 CA GLY A 5 11.007 -2.065 -8.845 1.00 0.00 C ATOM 61 C GLY A 5 9.823 -1.517 -8.083 1.00 0.00 C ATOM 62 O GLY A 5 9.876 -0.406 -7.562 1.00 0.00 O ATOM 0 H GLY A 5 12.862 -1.889 -7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.399 -1.299 -9.514 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.688 -2.900 -9.468 1.00 0.00 H new ATOM 66 N SER A 6 8.800 -2.335 -7.937 1.00 0.00 N ATOM 67 CA SER A 6 7.637 -1.972 -7.152 1.00 0.00 C ATOM 68 C SER A 6 7.237 -3.131 -6.244 1.00 0.00 C ATOM 69 O SER A 6 6.098 -3.211 -5.783 1.00 0.00 O ATOM 70 CB SER A 6 6.480 -1.593 -8.074 1.00 0.00 C ATOM 71 OG SER A 6 6.926 -0.786 -9.155 1.00 0.00 O ATOM 0 H SER A 6 8.751 -3.264 -8.356 1.00 0.00 H new ATOM 0 HA SER A 6 7.883 -1.111 -6.530 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.010 -2.497 -8.462 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.720 -1.057 -7.506 1.00 0.00 H new ATOM 0 HG SER A 6 6.165 -0.560 -9.730 1.00 0.00 H new ATOM 77 N THR A 7 8.166 -4.055 -6.036 1.00 0.00 N ATOM 78 CA THR A 7 7.916 -5.216 -5.201 1.00 0.00 C ATOM 79 C THR A 7 9.103 -5.503 -4.299 1.00 0.00 C ATOM 80 O THR A 7 9.852 -6.453 -4.528 1.00 0.00 O ATOM 81 CB THR A 7 7.614 -6.457 -6.059 1.00 0.00 C ATOM 82 OG1 THR A 7 8.335 -6.378 -7.298 1.00 0.00 O ATOM 83 CG2 THR A 7 6.125 -6.569 -6.343 1.00 0.00 C ATOM 0 H THR A 7 9.103 -4.020 -6.438 1.00 0.00 H new ATOM 0 HA THR A 7 7.047 -4.991 -4.583 1.00 0.00 H new ATOM 0 HB THR A 7 7.930 -7.342 -5.506 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.141 -7.171 -7.840 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.936 -7.454 -6.951 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.580 -6.652 -5.402 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.789 -5.682 -6.880 1.00 0.00 H new ATOM 91 N GLY A 8 9.262 -4.683 -3.276 1.00 0.00 N ATOM 92 CA GLY A 8 10.331 -4.881 -2.326 1.00 0.00 C ATOM 93 C GLY A 8 10.053 -6.057 -1.415 1.00 0.00 C ATOM 94 O GLY A 8 10.180 -7.217 -1.822 1.00 0.00 O ATOM 0 H GLY A 8 8.665 -3.878 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.267 -5.046 -2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.460 -3.979 -1.728 1.00 0.00 H new ATOM 98 N ILE A 9 9.604 -5.772 -0.205 1.00 0.00 N ATOM 99 CA ILE A 9 9.206 -6.828 0.708 1.00 0.00 C ATOM 100 C ILE A 9 7.810 -7.327 0.338 1.00 0.00 C ATOM 101 O ILE A 9 7.005 -6.550 -0.178 1.00 0.00 O ATOM 102 CB ILE A 9 9.206 -6.326 2.169 1.00 0.00 C ATOM 103 CG1 ILE A 9 10.316 -5.293 2.385 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.373 -7.488 3.138 1.00 0.00 C ATOM 105 CD1 ILE A 9 9.939 -4.193 3.355 1.00 0.00 C ATOM 0 H ILE A 9 9.507 -4.827 0.165 1.00 0.00 H new ATOM 0 HA ILE A 9 9.924 -7.643 0.624 1.00 0.00 H new ATOM 0 HB ILE A 9 8.245 -5.849 2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.207 -5.801 2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.577 -4.846 1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.370 -7.112 4.161 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.551 -8.191 3.008 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.318 -7.994 2.940 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.772 -3.498 3.459 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.066 -3.659 2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.706 -4.629 4.327 1.00 0.00 H new ATOM 117 N LYS A 10 7.478 -8.558 0.752 1.00 0.00 N ATOM 118 CA LYS A 10 6.155 -9.150 0.522 1.00 0.00 C ATOM 119 C LYS A 10 5.780 -9.191 -0.970 1.00 0.00 C ATOM 120 O LYS A 10 6.242 -8.384 -1.774 1.00 0.00 O ATOM 121 CB LYS A 10 5.080 -8.422 1.334 1.00 0.00 C ATOM 122 CG LYS A 10 4.566 -9.244 2.508 1.00 0.00 C ATOM 123 CD LYS A 10 4.703 -8.503 3.825 1.00 0.00 C ATOM 124 CE LYS A 10 6.145 -8.477 4.291 1.00 0.00 C ATOM 125 NZ LYS A 10 6.433 -9.548 5.276 1.00 0.00 N ATOM 0 H LYS A 10 8.120 -9.170 1.256 1.00 0.00 H new ATOM 0 HA LYS A 10 6.209 -10.183 0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.487 -7.482 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.245 -8.171 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.519 -9.498 2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.117 -10.183 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.336 -7.483 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.082 -8.983 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.805 -8.589 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.364 -7.507 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.430 -9.493 5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.822 -9.427 6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.250 -10.476 4.844 1.00 0.00 H new ATOM 139 N PRO A 11 5.003 -10.201 -1.388 1.00 0.00 N ATOM 140 CA PRO A 11 4.610 -10.355 -2.793 1.00 0.00 C ATOM 141 C PRO A 11 3.811 -9.157 -3.308 1.00 0.00 C ATOM 142 O PRO A 11 3.787 -8.881 -4.508 1.00 0.00 O ATOM 143 CB PRO A 11 3.745 -11.622 -2.795 1.00 0.00 C ATOM 144 CG PRO A 11 3.334 -11.814 -1.376 1.00 0.00 C ATOM 145 CD PRO A 11 4.466 -11.281 -0.546 1.00 0.00 C ATOM 0 HA PRO A 11 5.477 -10.421 -3.450 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.877 -11.506 -3.444 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.306 -12.481 -3.163 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.408 -11.281 -1.162 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.153 -12.867 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.121 -10.909 0.419 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.215 -12.047 -0.343 1.00 0.00 H new ATOM 153 N PHE A 12 3.181 -8.434 -2.390 1.00 0.00 N ATOM 154 CA PHE A 12 2.380 -7.274 -2.736 1.00 0.00 C ATOM 155 C PHE A 12 2.751 -6.089 -1.859 1.00 0.00 C ATOM 156 O PHE A 12 2.209 -5.919 -0.770 1.00 0.00 O ATOM 157 CB PHE A 12 0.895 -7.595 -2.558 1.00 0.00 C ATOM 158 CG PHE A 12 0.438 -8.800 -3.328 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.430 -8.794 -4.714 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.020 -9.941 -2.665 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.013 -9.905 -5.423 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.399 -11.052 -3.366 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.404 -11.036 -4.747 1.00 0.00 C ATOM 0 H PHE A 12 3.213 -8.637 -1.391 1.00 0.00 H new ATOM 0 HA PHE A 12 2.575 -7.018 -3.777 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.692 -7.754 -1.499 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.307 -6.732 -2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.753 -7.911 -5.246 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.022 -9.961 -1.585 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.013 -9.889 -6.503 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.723 -11.935 -2.835 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.733 -11.905 -5.297 1.00 0.00 H new ATOM 173 N GLN A 13 3.656 -5.259 -2.331 1.00 0.00 N ATOM 174 CA GLN A 13 4.042 -4.072 -1.591 1.00 0.00 C ATOM 175 C GLN A 13 3.320 -2.855 -2.166 1.00 0.00 C ATOM 176 O GLN A 13 2.901 -2.871 -3.325 1.00 0.00 O ATOM 177 CB GLN A 13 5.560 -3.867 -1.655 1.00 0.00 C ATOM 178 CG GLN A 13 6.000 -2.872 -2.713 1.00 0.00 C ATOM 179 CD GLN A 13 7.348 -2.261 -2.422 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.116 -1.960 -3.332 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.643 -2.067 -1.152 1.00 0.00 N ATOM 0 H GLN A 13 4.138 -5.382 -3.221 1.00 0.00 H new ATOM 0 HA GLN A 13 3.759 -4.199 -0.546 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.913 -3.527 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.039 -4.826 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.035 -3.371 -3.681 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.256 -2.079 -2.790 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.976 -2.332 -0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.538 -1.652 -0.894 1.00 0.00 H new ATOM 190 N CYS A 14 3.275 -1.766 -1.410 1.00 0.00 N ATOM 191 CA CYS A 14 2.742 -0.527 -1.939 1.00 0.00 C ATOM 192 C CYS A 14 3.754 0.119 -2.869 1.00 0.00 C ATOM 193 O CYS A 14 4.884 0.386 -2.463 1.00 0.00 O ATOM 194 CB CYS A 14 2.402 0.470 -0.846 1.00 0.00 C ATOM 195 SG CYS A 14 1.767 2.036 -1.533 1.00 0.00 S ATOM 0 H CYS A 14 3.597 -1.719 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 14 1.827 -0.783 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.657 0.037 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.290 0.669 -0.247 1.00 0.00 H new ATOM 200 N PRO A 15 3.342 0.481 -4.085 1.00 0.00 N ATOM 201 CA PRO A 15 4.205 1.203 -5.007 1.00 0.00 C ATOM 202 C PRO A 15 4.288 2.690 -4.668 1.00 0.00 C ATOM 203 O PRO A 15 5.004 3.445 -5.325 1.00 0.00 O ATOM 204 CB PRO A 15 3.514 0.994 -6.353 1.00 0.00 C ATOM 205 CG PRO A 15 2.064 0.886 -6.014 1.00 0.00 C ATOM 206 CD PRO A 15 1.993 0.260 -4.644 1.00 0.00 C ATOM 0 HA PRO A 15 5.236 0.849 -4.980 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.703 1.827 -7.030 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.874 0.093 -6.849 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.590 1.868 -6.018 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.538 0.275 -6.748 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.224 0.728 -4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.753 -0.802 -4.701 1.00 0.00 H new ATOM 214 N ASP A 16 3.528 3.114 -3.663 1.00 0.00 N ATOM 215 CA ASP A 16 3.469 4.515 -3.286 1.00 0.00 C ATOM 216 C ASP A 16 4.157 4.754 -1.946 1.00 0.00 C ATOM 217 O ASP A 16 4.853 5.752 -1.762 1.00 0.00 O ATOM 218 CB ASP A 16 2.012 4.954 -3.202 1.00 0.00 C ATOM 219 CG ASP A 16 1.516 5.608 -4.474 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.110 6.622 -4.902 1.00 0.00 O ATOM 221 OD2 ASP A 16 0.523 5.109 -5.048 1.00 0.00 O ATOM 0 H ASP A 16 2.943 2.501 -3.095 1.00 0.00 H new ATOM 0 HA ASP A 16 3.991 5.100 -4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.390 4.087 -2.979 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.896 5.651 -2.372 1.00 0.00 H new ATOM 226 N CYS A 17 3.955 3.831 -1.014 1.00 0.00 N ATOM 227 CA CYS A 17 4.539 3.939 0.317 1.00 0.00 C ATOM 228 C CYS A 17 5.858 3.187 0.397 1.00 0.00 C ATOM 229 O CYS A 17 6.648 3.423 1.315 1.00 0.00 O ATOM 230 CB CYS A 17 3.601 3.358 1.386 1.00 0.00 C ATOM 231 SG CYS A 17 1.973 4.158 1.519 1.00 0.00 S ATOM 0 H CYS A 17 3.388 2.995 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 17 4.700 5.001 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.450 2.299 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.098 3.422 2.354 1.00 0.00 H new ATOM 236 N ASP A 18 5.917 2.097 -0.365 1.00 0.00 N ATOM 237 CA ASP A 18 6.945 1.069 -0.208 1.00 0.00 C ATOM 238 C ASP A 18 6.579 0.203 0.989 1.00 0.00 C ATOM 239 O ASP A 18 7.428 -0.198 1.788 1.00 0.00 O ATOM 240 CB ASP A 18 8.356 1.651 -0.049 1.00 0.00 C ATOM 241 CG ASP A 18 9.402 0.844 -0.789 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.838 -0.201 -0.269 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.814 1.269 -1.891 1.00 0.00 O ATOM 0 H ASP A 18 5.251 1.901 -1.112 1.00 0.00 H new ATOM 0 HA ASP A 18 6.973 0.471 -1.119 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.366 2.677 -0.417 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.613 1.689 1.010 1.00 0.00 H new ATOM 248 N ARG A 19 5.281 -0.059 1.103 1.00 0.00 N ATOM 249 CA ARG A 19 4.736 -0.885 2.173 1.00 0.00 C ATOM 250 C ARG A 19 4.967 -2.358 1.856 1.00 0.00 C ATOM 251 O ARG A 19 5.803 -2.686 1.017 1.00 0.00 O ATOM 252 CB ARG A 19 3.241 -0.611 2.332 1.00 0.00 C ATOM 253 CG ARG A 19 2.932 0.551 3.254 1.00 0.00 C ATOM 254 CD ARG A 19 1.799 0.211 4.204 1.00 0.00 C ATOM 255 NE ARG A 19 0.611 1.030 3.971 1.00 0.00 N ATOM 256 CZ ARG A 19 0.305 2.104 4.717 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.132 2.513 5.669 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.819 2.777 4.513 1.00 0.00 N ATOM 0 H ARG A 19 4.577 0.296 0.455 1.00 0.00 H new ATOM 0 HA ARG A 19 5.241 -0.639 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.811 -0.410 1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.755 -1.508 2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.823 0.812 3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.664 1.427 2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.539 -0.842 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.136 0.349 5.231 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.014 0.774 3.207 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.004 2.012 5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.896 3.329 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.465 2.481 3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.038 3.591 5.088 1.00 0.00 H new ATOM 272 N SER A 20 4.213 -3.242 2.493 1.00 0.00 N ATOM 273 CA SER A 20 4.345 -4.669 2.227 1.00 0.00 C ATOM 274 C SER A 20 3.162 -5.457 2.785 1.00 0.00 C ATOM 275 O SER A 20 2.848 -5.379 3.977 1.00 0.00 O ATOM 276 CB SER A 20 5.656 -5.202 2.811 1.00 0.00 C ATOM 277 OG SER A 20 6.011 -4.523 4.007 1.00 0.00 O ATOM 0 H SER A 20 3.510 -3.001 3.191 1.00 0.00 H new ATOM 0 HA SER A 20 4.355 -4.803 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.558 -6.269 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.454 -5.089 2.077 1.00 0.00 H new ATOM 0 HG SER A 20 6.851 -4.889 4.354 1.00 0.00 H new ATOM 283 N PHE A 21 2.481 -6.181 1.908 1.00 0.00 N ATOM 284 CA PHE A 21 1.316 -6.964 2.286 1.00 0.00 C ATOM 285 C PHE A 21 1.392 -8.350 1.674 1.00 0.00 C ATOM 286 O PHE A 21 1.818 -8.514 0.530 1.00 0.00 O ATOM 287 CB PHE A 21 0.028 -6.273 1.831 1.00 0.00 C ATOM 288 CG PHE A 21 -0.092 -4.863 2.318 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.527 -3.830 1.638 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.817 -4.573 3.460 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.428 -2.534 2.089 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.920 -3.277 3.917 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.296 -2.256 3.230 1.00 0.00 C ATOM 0 H PHE A 21 2.720 -6.241 0.918 1.00 0.00 H new ATOM 0 HA PHE A 21 1.305 -7.050 3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.014 -6.278 0.742 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.828 -6.847 2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.094 -4.043 0.744 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.307 -5.370 3.999 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.916 -1.735 1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.487 -3.061 4.810 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.374 -1.239 3.585 1.00 0.00 H new ATOM 303 N SER A 22 0.986 -9.344 2.442 1.00 0.00 N ATOM 304 CA SER A 22 0.975 -10.711 1.965 1.00 0.00 C ATOM 305 C SER A 22 -0.239 -10.932 1.072 1.00 0.00 C ATOM 306 O SER A 22 -0.227 -11.770 0.172 1.00 0.00 O ATOM 307 CB SER A 22 0.943 -11.669 3.154 1.00 0.00 C ATOM 308 OG SER A 22 0.875 -10.953 4.381 1.00 0.00 O ATOM 0 H SER A 22 0.659 -9.228 3.401 1.00 0.00 H new ATOM 0 HA SER A 22 1.877 -10.902 1.384 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.083 -12.333 3.068 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.834 -12.297 3.144 1.00 0.00 H new ATOM 0 HG SER A 22 0.854 -11.586 5.129 1.00 0.00 H new ATOM 314 N ARG A 23 -1.266 -10.122 1.300 1.00 0.00 N ATOM 315 CA ARG A 23 -2.482 -10.171 0.506 1.00 0.00 C ATOM 316 C ARG A 23 -2.664 -8.872 -0.260 1.00 0.00 C ATOM 317 O ARG A 23 -2.602 -7.784 0.318 1.00 0.00 O ATOM 318 CB ARG A 23 -3.701 -10.417 1.396 1.00 0.00 C ATOM 319 CG ARG A 23 -3.553 -11.602 2.332 1.00 0.00 C ATOM 320 CD ARG A 23 -4.879 -12.315 2.527 1.00 0.00 C ATOM 321 NE ARG A 23 -5.957 -11.384 2.856 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.901 -11.615 3.763 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.927 -12.758 4.438 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.831 -10.693 3.975 1.00 0.00 N ATOM 0 H ARG A 23 -1.277 -9.417 2.037 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.391 -10.996 -0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.893 -9.522 1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.574 -10.574 0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.818 -12.299 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.174 -11.263 3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.135 -12.860 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.781 -13.052 3.324 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.987 -10.496 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.218 -13.470 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.656 -12.924 5.132 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.815 -9.821 3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.562 -10.856 4.668 1.00 0.00 H new ATOM 338 N SER A 24 -2.970 -9.000 -1.541 1.00 0.00 N ATOM 339 CA SER A 24 -3.251 -7.852 -2.389 1.00 0.00 C ATOM 340 C SER A 24 -4.513 -7.146 -1.908 1.00 0.00 C ATOM 341 O SER A 24 -4.675 -5.939 -2.084 1.00 0.00 O ATOM 342 CB SER A 24 -3.418 -8.306 -3.837 1.00 0.00 C ATOM 343 OG SER A 24 -2.595 -7.556 -4.716 1.00 0.00 O ATOM 0 H SER A 24 -3.031 -9.898 -2.021 1.00 0.00 H new ATOM 0 HA SER A 24 -2.416 -7.153 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.169 -9.364 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.461 -8.200 -4.135 1.00 0.00 H new ATOM 0 HG SER A 24 -1.684 -7.918 -4.700 1.00 0.00 H new ATOM 349 N ASP A 25 -5.383 -7.912 -1.267 1.00 0.00 N ATOM 350 CA ASP A 25 -6.610 -7.392 -0.705 1.00 0.00 C ATOM 351 C ASP A 25 -6.313 -6.337 0.360 1.00 0.00 C ATOM 352 O ASP A 25 -6.909 -5.262 0.357 1.00 0.00 O ATOM 353 CB ASP A 25 -7.416 -8.565 -0.135 1.00 0.00 C ATOM 354 CG ASP A 25 -7.722 -8.448 1.345 1.00 0.00 C ATOM 355 OD1 ASP A 25 -6.869 -8.853 2.164 1.00 0.00 O ATOM 356 OD2 ASP A 25 -8.824 -7.979 1.696 1.00 0.00 O ATOM 0 H ASP A 25 -5.253 -8.914 -1.124 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.198 -6.898 -1.479 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.355 -8.647 -0.683 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.864 -9.489 -0.308 1.00 0.00 H new ATOM 361 N HIS A 26 -5.311 -6.606 1.191 1.00 0.00 N ATOM 362 CA HIS A 26 -4.886 -5.657 2.213 1.00 0.00 C ATOM 363 C HIS A 26 -4.203 -4.460 1.571 1.00 0.00 C ATOM 364 O HIS A 26 -4.386 -3.321 2.003 1.00 0.00 O ATOM 365 CB HIS A 26 -3.941 -6.328 3.212 1.00 0.00 C ATOM 366 CG HIS A 26 -4.617 -6.752 4.474 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.042 -6.623 5.720 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.831 -7.311 4.678 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.872 -7.086 6.635 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.965 -7.509 6.028 1.00 0.00 N ATOM 0 H HIS A 26 -4.778 -7.475 1.176 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.770 -5.312 2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.486 -7.200 2.742 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.132 -5.639 3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.559 -7.556 3.919 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.688 -7.114 7.699 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.778 -7.917 6.489 1.00 0.00 H new ATOM 379 N LEU A 27 -3.481 -4.726 0.490 1.00 0.00 N ATOM 380 CA LEU A 27 -2.852 -3.676 -0.297 1.00 0.00 C ATOM 381 C LEU A 27 -3.899 -2.664 -0.752 1.00 0.00 C ATOM 382 O LEU A 27 -3.814 -1.477 -0.430 1.00 0.00 O ATOM 383 CB LEU A 27 -2.161 -4.279 -1.526 1.00 0.00 C ATOM 384 CG LEU A 27 -1.187 -3.361 -2.274 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.739 -2.195 -1.413 1.00 0.00 C ATOM 386 CD2 LEU A 27 0.013 -4.138 -2.771 1.00 0.00 C ATOM 0 H LEU A 27 -3.316 -5.669 0.137 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.110 -3.174 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.618 -5.170 -1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.930 -4.605 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.722 -2.955 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.050 -1.568 -1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.607 -1.605 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.238 -2.572 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.689 -3.465 -3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.533 -4.585 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.318 -4.924 -3.449 1.00 0.00 H new ATOM 398 N ALA A 28 -4.871 -3.152 -1.518 1.00 0.00 N ATOM 399 CA ALA A 28 -5.926 -2.314 -2.075 1.00 0.00 C ATOM 400 C ALA A 28 -6.666 -1.532 -0.993 1.00 0.00 C ATOM 401 O ALA A 28 -7.024 -0.374 -1.199 1.00 0.00 O ATOM 402 CB ALA A 28 -6.905 -3.164 -2.874 1.00 0.00 C ATOM 0 H ALA A 28 -4.948 -4.138 -1.769 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.454 -1.588 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.688 -2.527 -3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.376 -3.660 -3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.352 -3.914 -2.222 1.00 0.00 H new ATOM 408 N LEU A 29 -6.897 -2.169 0.156 1.00 0.00 N ATOM 409 CA LEU A 29 -7.602 -1.525 1.261 1.00 0.00 C ATOM 410 C LEU A 29 -6.892 -0.248 1.695 1.00 0.00 C ATOM 411 O LEU A 29 -7.501 0.818 1.769 1.00 0.00 O ATOM 412 CB LEU A 29 -7.721 -2.476 2.448 1.00 0.00 C ATOM 413 CG LEU A 29 -8.650 -3.671 2.233 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.425 -4.718 3.312 1.00 0.00 C ATOM 415 CD2 LEU A 29 -10.102 -3.223 2.217 1.00 0.00 C ATOM 0 H LEU A 29 -6.606 -3.128 0.344 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.601 -1.265 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.727 -2.849 2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.074 -1.912 3.311 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.420 -4.118 1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.094 -5.562 3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.391 -5.061 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.628 -4.282 4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.748 -4.087 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.348 -2.751 3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.253 -2.508 1.408 1.00 0.00 H new ATOM 427 N HIS A 30 -5.589 -0.346 1.919 1.00 0.00 N ATOM 428 CA HIS A 30 -4.796 0.814 2.300 1.00 0.00 C ATOM 429 C HIS A 30 -4.655 1.776 1.119 1.00 0.00 C ATOM 430 O HIS A 30 -4.524 2.985 1.303 1.00 0.00 O ATOM 431 CB HIS A 30 -3.421 0.378 2.843 1.00 0.00 C ATOM 432 CG HIS A 30 -2.251 0.745 1.988 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.574 -0.158 1.219 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.633 1.941 1.801 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.585 0.493 0.605 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.577 1.768 0.924 1.00 0.00 N ATOM 0 H HIS A 30 -5.060 -1.215 1.844 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.312 1.344 3.101 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.282 0.820 3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.428 -0.704 2.976 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.787 -1.152 1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.920 2.875 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.120 0.031 -0.069 1.00 0.00 H new ATOM 444 N ARG A 31 -4.663 1.236 -0.094 1.00 0.00 N ATOM 445 CA ARG A 31 -4.479 2.056 -1.283 1.00 0.00 C ATOM 446 C ARG A 31 -5.732 2.862 -1.604 1.00 0.00 C ATOM 447 O ARG A 31 -5.709 3.723 -2.481 1.00 0.00 O ATOM 448 CB ARG A 31 -4.055 1.210 -2.484 1.00 0.00 C ATOM 449 CG ARG A 31 -2.624 0.700 -2.376 1.00 0.00 C ATOM 450 CD ARG A 31 -1.964 0.544 -3.737 1.00 0.00 C ATOM 451 NE ARG A 31 -1.507 1.820 -4.286 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.027 2.392 -5.373 1.00 0.00 C ATOM 453 NH1 ARG A 31 -2.984 1.777 -6.059 1.00 0.00 N ATOM 454 NH2 ARG A 31 -1.571 3.568 -5.792 1.00 0.00 N ATOM 0 H ARG A 31 -4.794 0.241 -0.279 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.675 2.760 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.731 0.361 -2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.156 1.803 -3.393 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.039 1.390 -1.768 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.621 -0.260 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.116 -0.135 -3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.670 0.086 -4.430 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.745 2.302 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.323 0.864 -5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.379 2.217 -6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.821 4.035 -5.282 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.971 4.003 -6.624 1.00 0.00 H new ATOM 468 N LYS A 32 -6.758 2.714 -0.775 1.00 0.00 N ATOM 469 CA LYS A 32 -7.930 3.572 -0.865 1.00 0.00 C ATOM 470 C LYS A 32 -7.552 4.986 -0.454 1.00 0.00 C ATOM 471 O LYS A 32 -8.113 5.969 -0.942 1.00 0.00 O ATOM 472 CB LYS A 32 -9.050 3.051 0.033 1.00 0.00 C ATOM 473 CG LYS A 32 -10.161 2.357 -0.728 1.00 0.00 C ATOM 474 CD LYS A 32 -9.985 0.849 -0.708 1.00 0.00 C ATOM 475 CE LYS A 32 -10.302 0.234 -2.059 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.757 -0.020 -2.223 1.00 0.00 N ATOM 0 H LYS A 32 -6.801 2.011 -0.037 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.289 3.573 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.629 2.356 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.471 3.884 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.124 2.619 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.174 2.710 -1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.960 0.605 -0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.635 0.416 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.958 0.899 -2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.755 -0.702 -2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.933 -0.440 -3.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.081 -0.675 -1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.277 0.877 -2.143 1.00 0.00 H new ATOM 490 N ARG A 33 -6.515 5.078 0.371 1.00 0.00 N ATOM 491 CA ARG A 33 -5.981 6.359 0.798 1.00 0.00 C ATOM 492 C ARG A 33 -5.132 6.976 -0.307 1.00 0.00 C ATOM 493 O ARG A 33 -4.714 8.124 -0.212 1.00 0.00 O ATOM 494 CB ARG A 33 -5.149 6.198 2.074 1.00 0.00 C ATOM 495 CG ARG A 33 -5.772 5.263 3.100 1.00 0.00 C ATOM 496 CD ARG A 33 -6.934 5.924 3.820 1.00 0.00 C ATOM 497 NE ARG A 33 -8.225 5.402 3.374 1.00 0.00 N ATOM 498 CZ ARG A 33 -8.825 4.334 3.901 1.00 0.00 C ATOM 499 NH1 ARG A 33 -8.254 3.668 4.898 1.00 0.00 N ATOM 500 NH2 ARG A 33 -9.998 3.934 3.432 1.00 0.00 N ATOM 0 H ARG A 33 -6.026 4.271 0.758 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.818 7.024 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.161 5.823 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.006 7.178 2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.118 4.356 2.605 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.017 4.962 3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.831 5.767 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.900 7.000 3.650 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.697 5.886 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.352 3.973 5.264 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.717 2.852 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.442 4.443 2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.457 3.117 3.835 1.00 0.00 H new ATOM 514 N HIS A 34 -4.934 6.223 -1.385 1.00 0.00 N ATOM 515 CA HIS A 34 -4.210 6.727 -2.542 1.00 0.00 C ATOM 516 C HIS A 34 -5.201 7.189 -3.602 1.00 0.00 C ATOM 517 O HIS A 34 -4.840 7.878 -4.557 1.00 0.00 O ATOM 518 CB HIS A 34 -3.265 5.655 -3.092 1.00 0.00 C ATOM 519 CG HIS A 34 -2.144 5.339 -2.152 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.336 6.299 -1.594 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.732 4.153 -1.629 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.485 5.689 -0.766 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.681 4.386 -0.749 1.00 0.00 N ATOM 0 H HIS A 34 -5.265 5.263 -1.479 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.600 7.580 -2.244 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.831 4.746 -3.295 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.853 5.993 -4.043 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.379 7.301 -1.779 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.153 3.186 -1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.269 6.199 -0.184 1.00 0.00 H new ATOM 531 N MET A 35 -6.475 6.954 -3.324 1.00 0.00 N ATOM 532 CA MET A 35 -7.543 7.498 -4.144 1.00 0.00 C ATOM 533 C MET A 35 -7.913 8.870 -3.612 1.00 0.00 C ATOM 534 O MET A 35 -7.993 9.848 -4.356 1.00 0.00 O ATOM 535 CB MET A 35 -8.769 6.584 -4.125 1.00 0.00 C ATOM 536 CG MET A 35 -8.513 5.199 -4.693 1.00 0.00 C ATOM 537 SD MET A 35 -10.002 4.184 -4.738 1.00 0.00 S ATOM 538 CE MET A 35 -10.366 4.202 -6.492 1.00 0.00 C ATOM 0 H MET A 35 -6.793 6.390 -2.536 1.00 0.00 H new ATOM 0 HA MET A 35 -7.198 7.574 -5.175 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.121 6.485 -3.098 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.571 7.056 -4.693 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.110 5.292 -5.702 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.754 4.698 -4.092 1.00 0.00 H new ATOM 0 HE1 MET A 35 -11.264 3.615 -6.683 1.00 0.00 H new ATOM 0 HE2 MET A 35 -10.527 5.229 -6.820 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.528 3.773 -7.042 1.00 0.00 H new ATOM 548 N LEU A 36 -8.024 8.947 -2.295 1.00 0.00 N ATOM 549 CA LEU A 36 -8.274 10.203 -1.612 1.00 0.00 C ATOM 550 C LEU A 36 -7.171 10.448 -0.592 1.00 0.00 C ATOM 551 O LEU A 36 -7.291 10.057 0.569 1.00 0.00 O ATOM 552 CB LEU A 36 -9.642 10.176 -0.922 1.00 0.00 C ATOM 553 CG LEU A 36 -10.645 9.173 -1.499 1.00 0.00 C ATOM 554 CD1 LEU A 36 -11.513 8.584 -0.399 1.00 0.00 C ATOM 555 CD2 LEU A 36 -11.509 9.836 -2.560 1.00 0.00 C ATOM 0 H LEU A 36 -7.943 8.143 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.279 11.013 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.494 9.950 0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.078 11.173 -0.977 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.086 8.361 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.218 7.874 -0.832 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -10.882 8.071 0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.062 9.383 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.216 9.109 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.056 10.668 -2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.875 10.207 -3.366 1.00 0.00 H new ATOM 567 N VAL A 37 -6.046 10.969 -1.066 1.00 0.00 N ATOM 568 CA VAL A 37 -4.874 11.146 -0.217 1.00 0.00 C ATOM 569 C VAL A 37 -5.059 12.324 0.730 1.00 0.00 C ATOM 570 O VAL A 37 -5.136 13.470 0.244 1.00 0.00 O ATOM 571 CB VAL A 37 -3.585 11.356 -1.043 1.00 0.00 C ATOM 572 CG1 VAL A 37 -2.354 11.082 -0.192 1.00 0.00 C ATOM 573 CG2 VAL A 37 -3.583 10.472 -2.285 1.00 0.00 C ATOM 574 OXT VAL A 37 -5.128 12.101 1.959 1.00 0.00 O ATOM 0 H VAL A 37 -5.920 11.276 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.768 10.227 0.360 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.557 12.396 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.456 11.235 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.342 11.762 0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.381 10.053 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.665 10.639 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.640 9.425 -1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.442 10.719 -2.909 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.572 3.104 0.056 1.00 0.00 ZN