USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 Set 1.1: A 16 CYS SG : rot 39:sc= -0.522 USER MOD Set 1.2: A 34 CYS SG : rot -135:sc= 1.81 USER MOD Set 1.3: A 38 TYR OH : rot -119:sc= 0.0428 USER MOD Set 1.4: A 43 CYS SG : rot -147:sc= -0.0591! USER MOD Set 2.1: A 8 CYS SG : rot 130:sc= 0 USER MOD Set 2.2: A 15 TYR OH : rot 97:sc= -2.19! USER MOD Set 2.3: A 21 CYS SG : rot 45:sc= 1.74 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.411 K(o=-0.41,f=-1.2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.28) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.245 K(o=-0.25,f=-1.9!) USER MOD Single : A 29 THR OG1 : rot 91:sc= 1.2 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 27:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.006 13.148 -3.886 1.00 0.00 N ATOM 74 CA PHE A 5 -0.930 12.522 -2.905 1.00 0.00 C ATOM 75 C PHE A 5 -0.177 12.209 -1.603 1.00 0.00 C ATOM 76 O PHE A 5 0.749 12.906 -1.236 1.00 0.00 O ATOM 77 CB PHE A 5 -1.419 11.236 -3.581 1.00 0.00 C ATOM 78 CG PHE A 5 -2.218 11.582 -4.815 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.502 12.126 -4.685 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.680 11.351 -6.085 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.248 12.440 -5.828 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.426 11.665 -7.228 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.709 12.209 -7.099 1.00 0.00 C ATOM 0 HA PHE A 5 -1.764 13.174 -2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.569 10.609 -3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.033 10.660 -2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.917 12.303 -3.704 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.690 10.931 -6.184 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.238 12.860 -5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.011 11.487 -8.209 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.284 12.451 -7.981 1.00 0.00 H new ATOM 93 N SER A 6 -0.557 11.174 -0.901 1.00 0.00 N ATOM 94 CA SER A 6 0.149 10.838 0.368 1.00 0.00 C ATOM 95 C SER A 6 0.221 9.320 0.548 1.00 0.00 C ATOM 96 O SER A 6 -0.754 8.615 0.375 1.00 0.00 O ATOM 97 CB SER A 6 -0.697 11.465 1.472 1.00 0.00 C ATOM 98 OG SER A 6 -0.078 12.666 1.914 1.00 0.00 O ATOM 0 H SER A 6 -1.323 10.549 -1.151 1.00 0.00 H new ATOM 0 HA SER A 6 1.174 11.209 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.701 11.675 1.102 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.803 10.769 2.304 1.00 0.00 H new ATOM 0 HG SER A 6 -0.620 13.072 2.622 1.00 0.00 H new ATOM 104 N ARG A 7 1.372 8.812 0.895 1.00 0.00 N ATOM 105 CA ARG A 7 1.510 7.339 1.088 1.00 0.00 C ATOM 106 C ARG A 7 1.362 6.979 2.569 1.00 0.00 C ATOM 107 O ARG A 7 1.657 7.769 3.444 1.00 0.00 O ATOM 108 CB ARG A 7 2.915 7.000 0.581 1.00 0.00 C ATOM 109 CG ARG A 7 3.963 7.405 1.623 1.00 0.00 C ATOM 110 CD ARG A 7 5.017 8.298 0.965 1.00 0.00 C ATOM 111 NE ARG A 7 5.588 7.470 -0.134 1.00 0.00 N ATOM 112 CZ ARG A 7 6.705 7.828 -0.707 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.756 8.088 0.021 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.768 7.927 -2.005 1.00 0.00 N ATOM 0 H ARG A 7 2.223 9.352 1.053 1.00 0.00 H new ATOM 0 HA ARG A 7 0.742 6.779 0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.988 5.932 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.106 7.518 -0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.486 7.934 2.448 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.435 6.517 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.572 9.215 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.787 8.593 1.679 1.00 0.00 H new ATOM 0 HE ARG A 7 5.107 6.624 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.704 8.011 1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.629 8.368 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.945 7.725 -2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.640 8.207 -2.453 1.00 0.00 H new ATOM 128 N CYS A 8 0.905 5.790 2.857 1.00 0.00 N ATOM 129 CA CYS A 8 0.738 5.379 4.281 1.00 0.00 C ATOM 130 C CYS A 8 2.020 4.717 4.793 1.00 0.00 C ATOM 131 O CYS A 8 2.593 3.877 4.128 1.00 0.00 O ATOM 132 CB CYS A 8 -0.415 4.376 4.268 1.00 0.00 C ATOM 133 SG CYS A 8 -1.638 4.844 5.518 1.00 0.00 S ATOM 0 H CYS A 8 0.640 5.086 2.168 1.00 0.00 H new ATOM 0 HA CYS A 8 0.535 6.226 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.879 4.352 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.040 3.372 4.469 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.822 4.862 4.981 1.00 0.00 H new ATOM 138 N PRO A 9 2.429 5.120 5.966 1.00 0.00 N ATOM 139 CA PRO A 9 3.657 4.559 6.579 1.00 0.00 C ATOM 140 C PRO A 9 3.399 3.138 7.088 1.00 0.00 C ATOM 141 O PRO A 9 2.270 2.732 7.278 1.00 0.00 O ATOM 142 CB PRO A 9 3.944 5.509 7.738 1.00 0.00 C ATOM 143 CG PRO A 9 2.621 6.118 8.081 1.00 0.00 C ATOM 144 CD PRO A 9 1.792 6.126 6.822 1.00 0.00 C ATOM 0 HA PRO A 9 4.490 4.484 5.880 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.365 4.975 8.590 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.667 6.273 7.452 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.125 5.544 8.864 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.751 7.131 8.462 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.752 5.873 7.028 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.793 7.109 6.350 1.00 0.00 H new ATOM 152 N LYS A 10 4.437 2.380 7.311 1.00 0.00 N ATOM 153 CA LYS A 10 4.249 0.986 7.807 1.00 0.00 C ATOM 154 C LYS A 10 3.623 1.004 9.204 1.00 0.00 C ATOM 155 O LYS A 10 2.883 0.113 9.575 1.00 0.00 O ATOM 156 CB LYS A 10 5.657 0.391 7.857 1.00 0.00 C ATOM 157 CG LYS A 10 5.914 -0.422 6.587 1.00 0.00 C ATOM 158 CD LYS A 10 6.618 -1.732 6.950 1.00 0.00 C ATOM 159 CE LYS A 10 7.926 -1.845 6.165 1.00 0.00 C ATOM 160 NZ LYS A 10 7.642 -2.827 5.082 1.00 0.00 N ATOM 0 H LYS A 10 5.407 2.664 7.172 1.00 0.00 H new ATOM 0 HA LYS A 10 3.584 0.405 7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.396 1.187 7.948 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.763 -0.245 8.736 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.972 -0.632 6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.528 0.152 5.893 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.821 -1.763 8.021 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.971 -2.579 6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.225 -0.880 5.755 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.741 -2.186 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.494 -2.958 4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.367 -3.738 5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.867 -2.472 4.486 1.00 0.00 H new ATOM 174 N GLN A 11 3.914 2.010 9.980 1.00 0.00 N ATOM 175 CA GLN A 11 3.337 2.085 11.353 1.00 0.00 C ATOM 176 C GLN A 11 1.813 2.221 11.283 1.00 0.00 C ATOM 177 O GLN A 11 1.122 2.075 12.271 1.00 0.00 O ATOM 178 CB GLN A 11 3.958 3.334 11.978 1.00 0.00 C ATOM 179 CG GLN A 11 3.432 4.581 11.263 1.00 0.00 C ATOM 180 CD GLN A 11 2.859 5.558 12.292 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.282 5.148 13.278 1.00 0.00 O ATOM 182 NE2 GLN A 11 2.996 6.841 12.101 1.00 0.00 N ATOM 0 H GLN A 11 4.527 2.784 9.724 1.00 0.00 H new ATOM 0 HA GLN A 11 3.548 1.189 11.937 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.715 3.381 13.039 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.044 3.290 11.902 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.236 5.058 10.702 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.663 4.303 10.543 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.481 7.184 11.272 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.618 7.501 12.781 1.00 0.00 H new ATOM 191 N TYR A 12 1.285 2.495 10.122 1.00 0.00 N ATOM 192 CA TYR A 12 -0.194 2.638 9.993 1.00 0.00 C ATOM 193 C TYR A 12 -0.740 1.601 9.008 1.00 0.00 C ATOM 194 O TYR A 12 -1.933 1.502 8.796 1.00 0.00 O ATOM 195 CB TYR A 12 -0.412 4.054 9.460 1.00 0.00 C ATOM 196 CG TYR A 12 -1.167 4.866 10.484 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.549 4.698 10.631 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.484 5.786 11.288 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.249 5.451 11.582 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.183 6.538 12.240 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.566 6.370 12.386 1.00 0.00 C ATOM 202 OH TYR A 12 -3.254 7.111 13.325 1.00 0.00 O ATOM 0 H TYR A 12 1.812 2.626 9.258 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.709 2.478 10.940 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.547 4.524 9.243 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.970 4.020 8.524 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.075 3.988 10.011 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.582 5.916 11.174 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.315 5.322 11.695 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.656 7.247 12.861 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.630 7.700 13.798 1.00 0.00 H new ATOM 212 N LYS A 13 0.122 0.829 8.404 1.00 0.00 N ATOM 213 CA LYS A 13 -0.350 -0.199 7.434 1.00 0.00 C ATOM 214 C LYS A 13 -0.760 -1.477 8.171 1.00 0.00 C ATOM 215 O LYS A 13 -0.187 -2.530 7.972 1.00 0.00 O ATOM 216 CB LYS A 13 0.854 -0.471 6.532 1.00 0.00 C ATOM 217 CG LYS A 13 0.887 0.552 5.395 1.00 0.00 C ATOM 218 CD LYS A 13 1.921 0.119 4.356 1.00 0.00 C ATOM 219 CE LYS A 13 2.793 1.315 3.970 1.00 0.00 C ATOM 220 NZ LYS A 13 3.996 0.721 3.324 1.00 0.00 N ATOM 0 H LYS A 13 1.132 0.866 8.540 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.220 0.137 6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.775 -0.415 7.112 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.795 -1.480 6.125 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.097 0.632 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.138 1.538 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.542 -0.682 4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.420 -0.278 3.473 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.267 1.983 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.065 1.904 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.643 1.480 3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.480 0.095 4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.706 0.172 2.490 1.00 0.00 H new ATOM 234 N HIS A 14 -1.755 -1.404 9.011 1.00 0.00 N ATOM 235 CA HIS A 14 -2.186 -2.625 9.749 1.00 0.00 C ATOM 236 C HIS A 14 -3.170 -3.410 8.890 1.00 0.00 C ATOM 237 O HIS A 14 -3.373 -4.593 9.078 1.00 0.00 O ATOM 238 CB HIS A 14 -2.870 -2.108 11.014 1.00 0.00 C ATOM 239 CG HIS A 14 -1.831 -1.590 11.970 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.626 -2.241 12.175 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.804 -0.486 12.785 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.071 -1.530 13.081 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.602 -0.449 13.485 1.00 0.00 N ATOM 0 H HIS A 14 -2.286 -0.558 9.218 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.355 -3.289 9.988 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.574 -1.315 10.761 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.444 -2.907 11.482 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.596 0.244 12.870 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.054 -1.800 13.438 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.300 0.252 14.161 1.00 0.00 H new ATOM 251 N TYR A 15 -3.757 -2.764 7.926 1.00 0.00 N ATOM 252 CA TYR A 15 -4.698 -3.477 7.026 1.00 0.00 C ATOM 253 C TYR A 15 -3.920 -4.036 5.831 1.00 0.00 C ATOM 254 O TYR A 15 -4.467 -4.711 4.982 1.00 0.00 O ATOM 255 CB TYR A 15 -5.707 -2.418 6.576 1.00 0.00 C ATOM 256 CG TYR A 15 -4.976 -1.225 6.009 1.00 0.00 C ATOM 257 CD1 TYR A 15 -4.267 -1.346 4.810 1.00 0.00 C ATOM 258 CD2 TYR A 15 -5.010 0.003 6.682 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.590 -0.240 4.281 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.335 1.110 6.153 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.625 0.988 4.953 1.00 0.00 C ATOM 262 OH TYR A 15 -2.960 2.079 4.431 1.00 0.00 O ATOM 0 H TYR A 15 -3.626 -1.773 7.723 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.199 -4.315 7.512 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.377 -2.836 5.825 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.326 -2.110 7.419 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.241 -2.293 4.291 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.557 0.096 7.609 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.041 -0.334 3.356 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.362 2.057 6.671 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.589 2.634 3.925 1.00 0.00 H new ATOM 272 N CYS A 16 -2.637 -3.762 5.762 1.00 0.00 N ATOM 273 CA CYS A 16 -1.821 -4.281 4.626 1.00 0.00 C ATOM 274 C CYS A 16 -0.335 -4.256 4.992 1.00 0.00 C ATOM 275 O CYS A 16 0.283 -3.211 5.045 1.00 0.00 O ATOM 276 CB CYS A 16 -2.101 -3.327 3.465 1.00 0.00 C ATOM 277 SG CYS A 16 -3.528 -3.921 2.523 1.00 0.00 S ATOM 0 H CYS A 16 -2.125 -3.202 6.444 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.072 -5.312 4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.295 -2.324 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.227 -3.260 2.817 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.417 -4.403 3.340 1.00 0.00 H new ATOM 282 N ILE A 17 0.246 -5.397 5.247 1.00 0.00 N ATOM 283 CA ILE A 17 1.692 -5.431 5.609 1.00 0.00 C ATOM 284 C ILE A 17 2.557 -5.291 4.353 1.00 0.00 C ATOM 285 O ILE A 17 3.306 -4.346 4.204 1.00 0.00 O ATOM 286 CB ILE A 17 1.904 -6.798 6.260 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.285 -6.796 7.660 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.403 -7.091 6.368 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.984 -5.746 8.527 1.00 0.00 C ATOM 0 H ILE A 17 -0.217 -6.305 5.220 1.00 0.00 H new ATOM 0 HA ILE A 17 1.971 -4.615 6.276 1.00 0.00 H new ATOM 0 HB ILE A 17 1.428 -7.566 5.650 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.219 -6.579 7.597 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.384 -7.782 8.114 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.551 -8.066 6.832 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.846 -7.093 5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.881 -6.323 6.976 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.543 -5.745 9.524 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.045 -5.983 8.600 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.862 -4.762 8.075 1.00 0.00 H new ATOM 301 N LYS A 18 2.459 -6.227 3.451 1.00 0.00 N ATOM 302 CA LYS A 18 3.275 -6.157 2.204 1.00 0.00 C ATOM 303 C LYS A 18 2.511 -5.407 1.108 1.00 0.00 C ATOM 304 O LYS A 18 2.277 -5.929 0.037 1.00 0.00 O ATOM 305 CB LYS A 18 3.494 -7.613 1.795 1.00 0.00 C ATOM 306 CG LYS A 18 4.817 -8.118 2.375 1.00 0.00 C ATOM 307 CD LYS A 18 4.535 -9.038 3.564 1.00 0.00 C ATOM 308 CE LYS A 18 5.843 -9.676 4.037 1.00 0.00 C ATOM 309 NZ LYS A 18 6.423 -8.699 5.002 1.00 0.00 N ATOM 0 H LYS A 18 1.848 -7.040 3.523 1.00 0.00 H new ATOM 0 HA LYS A 18 4.214 -5.626 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.670 -8.229 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.506 -7.698 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.380 -8.655 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.433 -7.276 2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.080 -8.471 4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.823 -9.812 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.662 -10.640 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.520 -9.854 3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.323 -9.067 5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.591 -7.793 4.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.760 -8.554 5.790 1.00 0.00 H new ATOM 323 N GLY A 19 2.119 -4.189 1.365 1.00 0.00 N ATOM 324 CA GLY A 19 1.370 -3.419 0.332 1.00 0.00 C ATOM 325 C GLY A 19 1.455 -1.923 0.640 1.00 0.00 C ATOM 326 O GLY A 19 1.600 -1.520 1.777 1.00 0.00 O ATOM 0 H GLY A 19 2.284 -3.695 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.783 -3.620 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.328 -3.737 0.312 1.00 0.00 H new ATOM 330 N ARG A 20 1.363 -1.096 -0.366 1.00 0.00 N ATOM 331 CA ARG A 20 1.434 0.376 -0.135 1.00 0.00 C ATOM 332 C ARG A 20 0.055 1.006 -0.346 1.00 0.00 C ATOM 333 O ARG A 20 -0.526 0.907 -1.408 1.00 0.00 O ATOM 334 CB ARG A 20 2.425 0.892 -1.179 1.00 0.00 C ATOM 335 CG ARG A 20 3.446 1.811 -0.505 1.00 0.00 C ATOM 336 CD ARG A 20 3.780 2.976 -1.440 1.00 0.00 C ATOM 337 NE ARG A 20 4.047 2.342 -2.761 1.00 0.00 N ATOM 338 CZ ARG A 20 3.625 2.913 -3.857 1.00 0.00 C ATOM 339 NH1 ARG A 20 2.345 3.044 -4.073 1.00 0.00 N ATOM 340 NH2 ARG A 20 4.484 3.351 -4.736 1.00 0.00 N ATOM 0 H ARG A 20 1.242 -1.376 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 20 1.746 0.623 0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.934 0.055 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.895 1.433 -1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.046 2.189 0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.351 1.253 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.953 3.683 -1.501 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.648 3.531 -1.085 1.00 0.00 H new ATOM 0 HE ARG A 20 4.560 1.462 -2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.674 2.700 -3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.015 3.490 -4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.485 3.247 -4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.155 3.797 -5.592 1.00 0.00 H new ATOM 354 N CYS A 21 -0.475 1.649 0.657 1.00 0.00 N ATOM 355 CA CYS A 21 -1.819 2.277 0.509 1.00 0.00 C ATOM 356 C CYS A 21 -1.687 3.779 0.245 1.00 0.00 C ATOM 357 O CYS A 21 -1.013 4.490 0.963 1.00 0.00 O ATOM 358 CB CYS A 21 -2.519 2.028 1.847 1.00 0.00 C ATOM 359 SG CYS A 21 -4.017 3.040 1.944 1.00 0.00 S ATOM 0 H CYS A 21 -0.038 1.767 1.571 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.375 1.860 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.774 0.973 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.849 2.272 2.671 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.662 2.970 0.817 1.00 0.00 H new ATOM 364 N ARG A 22 -2.334 4.266 -0.779 1.00 0.00 N ATOM 365 CA ARG A 22 -2.256 5.722 -1.089 1.00 0.00 C ATOM 366 C ARG A 22 -3.515 6.427 -0.578 1.00 0.00 C ATOM 367 O ARG A 22 -4.596 6.246 -1.103 1.00 0.00 O ATOM 368 CB ARG A 22 -2.176 5.801 -2.614 1.00 0.00 C ATOM 369 CG ARG A 22 -1.366 7.033 -3.020 1.00 0.00 C ATOM 370 CD ARG A 22 -0.748 6.805 -4.402 1.00 0.00 C ATOM 371 NE ARG A 22 0.633 6.322 -4.130 1.00 0.00 N ATOM 372 CZ ARG A 22 1.590 6.570 -4.982 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.403 6.351 -6.254 1.00 0.00 N ATOM 374 NH2 ARG A 22 2.733 7.038 -4.560 1.00 0.00 N ATOM 0 H ARG A 22 -2.914 3.718 -1.415 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.401 6.205 -0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.710 4.899 -3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.178 5.856 -3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.008 7.914 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.583 7.224 -2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.317 6.072 -4.973 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.737 7.725 -4.986 1.00 0.00 H new ATOM 0 HE ARG A 22 0.832 5.797 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.509 5.986 -6.583 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.151 6.545 -6.920 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.878 7.210 -3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.481 7.232 -5.225 1.00 0.00 H new ATOM 388 N PHE A 23 -3.387 7.223 0.447 1.00 0.00 N ATOM 389 CA PHE A 23 -4.582 7.930 0.993 1.00 0.00 C ATOM 390 C PHE A 23 -4.693 9.334 0.392 1.00 0.00 C ATOM 391 O PHE A 23 -3.963 10.233 0.757 1.00 0.00 O ATOM 392 CB PHE A 23 -4.338 8.009 2.501 1.00 0.00 C ATOM 393 CG PHE A 23 -5.662 8.092 3.222 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.563 9.117 2.916 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.988 7.141 4.197 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.791 9.194 3.585 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.215 7.217 4.866 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.117 8.244 4.560 1.00 0.00 C ATOM 0 H PHE A 23 -2.509 7.415 0.930 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.511 7.412 0.755 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.783 7.133 2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.728 8.881 2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.312 9.850 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.293 6.349 4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.486 9.986 3.349 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.466 6.484 5.618 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.064 8.303 5.076 1.00 0.00 H new ATOM 408 N VAL A 24 -5.603 9.528 -0.522 1.00 0.00 N ATOM 409 CA VAL A 24 -5.759 10.877 -1.140 1.00 0.00 C ATOM 410 C VAL A 24 -6.576 11.786 -0.218 1.00 0.00 C ATOM 411 O VAL A 24 -7.708 11.489 0.118 1.00 0.00 O ATOM 412 CB VAL A 24 -6.508 10.632 -2.449 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.537 11.922 -3.269 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.794 9.537 -3.248 1.00 0.00 C ATOM 0 H VAL A 24 -6.244 8.814 -0.868 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.800 11.368 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.528 10.317 -2.230 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.071 11.748 -4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.044 12.703 -2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.517 12.237 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.328 9.362 -4.182 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.774 9.853 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.772 8.617 -2.664 1.00 0.00 H new ATOM 424 N VAL A 25 -6.007 12.890 0.195 1.00 0.00 N ATOM 425 CA VAL A 25 -6.740 13.825 1.099 1.00 0.00 C ATOM 426 C VAL A 25 -7.771 14.634 0.307 1.00 0.00 C ATOM 427 O VAL A 25 -8.960 14.417 0.424 1.00 0.00 O ATOM 428 CB VAL A 25 -5.664 14.745 1.677 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.272 15.615 2.778 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.533 13.898 2.266 1.00 0.00 C ATOM 0 H VAL A 25 -5.063 13.184 -0.056 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.287 13.297 1.880 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.270 15.383 0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.504 16.270 3.189 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.079 16.218 2.361 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.667 14.978 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.765 14.553 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.929 13.261 3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.098 13.277 1.483 1.00 0.00 H new ATOM 440 N ALA A 26 -7.327 15.564 -0.500 1.00 0.00 N ATOM 441 CA ALA A 26 -8.288 16.379 -1.300 1.00 0.00 C ATOM 442 C ALA A 26 -9.384 15.472 -1.860 1.00 0.00 C ATOM 443 O ALA A 26 -10.560 15.760 -1.761 1.00 0.00 O ATOM 444 CB ALA A 26 -7.457 16.984 -2.432 1.00 0.00 C ATOM 0 H ALA A 26 -6.343 15.793 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.777 17.152 -0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.097 17.599 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.663 17.601 -2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.018 16.184 -3.028 1.00 0.00 H new ATOM 450 N GLU A 27 -9.000 14.366 -2.432 1.00 0.00 N ATOM 451 CA GLU A 27 -10.006 13.416 -2.982 1.00 0.00 C ATOM 452 C GLU A 27 -10.054 12.172 -2.093 1.00 0.00 C ATOM 453 O GLU A 27 -9.431 11.172 -2.386 1.00 0.00 O ATOM 454 CB GLU A 27 -9.500 13.062 -4.381 1.00 0.00 C ATOM 455 CG GLU A 27 -10.623 13.262 -5.400 1.00 0.00 C ATOM 456 CD GLU A 27 -10.224 12.627 -6.732 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.063 12.731 -7.092 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.086 12.046 -7.371 1.00 0.00 O ATOM 0 H GLU A 27 -8.028 14.078 -2.543 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.011 13.835 -3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.646 13.688 -4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.155 12.028 -4.403 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.546 12.812 -5.033 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.819 14.325 -5.537 1.00 0.00 H new ATOM 465 N GLN A 28 -10.774 12.243 -1.001 1.00 0.00 N ATOM 466 CA GLN A 28 -10.862 11.081 -0.063 1.00 0.00 C ATOM 467 C GLN A 28 -10.807 9.754 -0.823 1.00 0.00 C ATOM 468 O GLN A 28 -11.815 9.228 -1.252 1.00 0.00 O ATOM 469 CB GLN A 28 -12.213 11.239 0.636 1.00 0.00 C ATOM 470 CG GLN A 28 -12.064 10.889 2.118 1.00 0.00 C ATOM 471 CD GLN A 28 -11.387 12.048 2.850 1.00 0.00 C ATOM 472 OE1 GLN A 28 -10.189 12.224 2.756 1.00 0.00 O ATOM 473 NE2 GLN A 28 -12.109 12.853 3.581 1.00 0.00 N ATOM 0 H GLN A 28 -11.309 13.063 -0.717 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.030 11.067 0.641 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.573 12.262 0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.954 10.589 0.170 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.042 10.690 2.556 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.474 9.980 2.230 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.115 12.706 3.660 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.667 13.630 4.073 1.00 0.00 H new ATOM 482 N THR A 29 -9.633 9.208 -0.990 1.00 0.00 N ATOM 483 CA THR A 29 -9.513 7.913 -1.721 1.00 0.00 C ATOM 484 C THR A 29 -8.415 7.046 -1.098 1.00 0.00 C ATOM 485 O THR A 29 -7.296 7.019 -1.575 1.00 0.00 O ATOM 486 CB THR A 29 -9.147 8.296 -3.156 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.203 9.058 -3.724 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.926 7.030 -3.985 1.00 0.00 C ATOM 0 H THR A 29 -8.754 9.601 -0.653 1.00 0.00 H new ATOM 0 HA THR A 29 -10.434 7.332 -1.678 1.00 0.00 H new ATOM 0 HB THR A 29 -8.232 8.888 -3.152 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.043 10.011 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.665 7.305 -5.007 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.116 6.446 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.839 6.435 -3.991 1.00 0.00 H new ATOM 496 N PRO A 30 -8.779 6.360 -0.048 1.00 0.00 N ATOM 497 CA PRO A 30 -7.822 5.473 0.654 1.00 0.00 C ATOM 498 C PRO A 30 -7.674 4.149 -0.102 1.00 0.00 C ATOM 499 O PRO A 30 -8.329 3.173 0.205 1.00 0.00 O ATOM 500 CB PRO A 30 -8.480 5.245 2.010 1.00 0.00 C ATOM 501 CG PRO A 30 -9.947 5.453 1.780 1.00 0.00 C ATOM 502 CD PRO A 30 -10.103 6.354 0.580 1.00 0.00 C ATOM 0 HA PRO A 30 -6.821 5.897 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.279 4.240 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.096 5.942 2.755 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.446 4.499 1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.411 5.902 2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.865 5.977 -0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.407 7.358 0.874 1.00 0.00 H new ATOM 510 N SER A 31 -6.823 4.107 -1.090 1.00 0.00 N ATOM 511 CA SER A 31 -6.642 2.843 -1.863 1.00 0.00 C ATOM 512 C SER A 31 -5.493 2.019 -1.275 1.00 0.00 C ATOM 513 O SER A 31 -4.565 2.550 -0.699 1.00 0.00 O ATOM 514 CB SER A 31 -6.303 3.292 -3.284 1.00 0.00 C ATOM 515 OG SER A 31 -7.481 3.770 -3.919 1.00 0.00 O ATOM 0 H SER A 31 -6.246 4.890 -1.396 1.00 0.00 H new ATOM 0 HA SER A 31 -7.531 2.213 -1.834 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.546 4.076 -3.259 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.883 2.461 -3.850 1.00 0.00 H new ATOM 0 HG SER A 31 -7.267 4.060 -4.830 1.00 0.00 H new ATOM 521 N CYS A 32 -5.550 0.722 -1.416 1.00 0.00 N ATOM 522 CA CYS A 32 -4.463 -0.137 -0.868 1.00 0.00 C ATOM 523 C CYS A 32 -3.927 -1.070 -1.958 1.00 0.00 C ATOM 524 O CYS A 32 -4.675 -1.770 -2.611 1.00 0.00 O ATOM 525 CB CYS A 32 -5.122 -0.943 0.252 1.00 0.00 C ATOM 526 SG CYS A 32 -6.394 -2.022 -0.449 1.00 0.00 S ATOM 0 H CYS A 32 -6.303 0.221 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.617 0.447 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.373 -1.538 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.565 -0.270 0.986 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.092 -2.306 -1.681 1.00 0.00 H new ATOM 531 N VAL A 33 -2.637 -1.084 -2.159 1.00 0.00 N ATOM 532 CA VAL A 33 -2.056 -1.972 -3.207 1.00 0.00 C ATOM 533 C VAL A 33 -1.133 -3.012 -2.567 1.00 0.00 C ATOM 534 O VAL A 33 -0.502 -2.760 -1.559 1.00 0.00 O ATOM 535 CB VAL A 33 -1.260 -1.038 -4.119 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.655 -1.844 -5.271 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.189 0.039 -4.684 1.00 0.00 C ATOM 0 H VAL A 33 -1.961 -0.520 -1.644 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.822 -2.522 -3.754 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.462 -0.565 -3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.087 -1.179 -5.922 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.007 -2.611 -4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.453 -2.317 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.621 0.705 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.988 -0.433 -5.256 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.621 0.614 -3.864 1.00 0.00 H new ATOM 547 N CYS A 34 -1.047 -4.178 -3.146 1.00 0.00 N ATOM 548 CA CYS A 34 -0.165 -5.234 -2.571 1.00 0.00 C ATOM 549 C CYS A 34 0.958 -5.579 -3.554 1.00 0.00 C ATOM 550 O CYS A 34 0.767 -5.578 -4.754 1.00 0.00 O ATOM 551 CB CYS A 34 -1.078 -6.441 -2.356 1.00 0.00 C ATOM 552 SG CYS A 34 -2.201 -6.109 -0.976 1.00 0.00 S ATOM 0 H CYS A 34 -1.549 -4.446 -3.992 1.00 0.00 H new ATOM 0 HA CYS A 34 0.311 -4.913 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.648 -6.645 -3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.482 -7.329 -2.148 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.260 -7.153 -0.204 1.00 0.00 H new ATOM 557 N ASP A 35 2.128 -5.874 -3.054 1.00 0.00 N ATOM 558 CA ASP A 35 3.261 -6.217 -3.960 1.00 0.00 C ATOM 559 C ASP A 35 2.879 -7.391 -4.866 1.00 0.00 C ATOM 560 O ASP A 35 2.585 -8.475 -4.402 1.00 0.00 O ATOM 561 CB ASP A 35 4.407 -6.609 -3.029 1.00 0.00 C ATOM 562 CG ASP A 35 5.312 -5.398 -2.796 1.00 0.00 C ATOM 563 OD1 ASP A 35 4.827 -4.287 -2.927 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.476 -5.603 -2.492 1.00 0.00 O ATOM 0 H ASP A 35 2.348 -5.892 -2.058 1.00 0.00 H new ATOM 0 HA ASP A 35 3.532 -5.388 -4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.011 -6.969 -2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.981 -7.427 -3.465 1.00 0.00 H new ATOM 569 N GLU A 36 2.882 -7.184 -6.153 1.00 0.00 N ATOM 570 CA GLU A 36 2.519 -8.287 -7.089 1.00 0.00 C ATOM 571 C GLU A 36 3.213 -9.586 -6.672 1.00 0.00 C ATOM 572 O GLU A 36 2.649 -10.659 -6.762 1.00 0.00 O ATOM 573 CB GLU A 36 3.025 -7.827 -8.456 1.00 0.00 C ATOM 574 CG GLU A 36 4.543 -7.644 -8.400 1.00 0.00 C ATOM 575 CD GLU A 36 4.992 -6.745 -9.554 1.00 0.00 C ATOM 576 OE1 GLU A 36 5.137 -7.255 -10.652 1.00 0.00 O ATOM 577 OE2 GLU A 36 5.186 -5.564 -9.319 1.00 0.00 O ATOM 0 H GLU A 36 3.120 -6.298 -6.599 1.00 0.00 H new ATOM 0 HA GLU A 36 1.448 -8.487 -7.095 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.764 -8.561 -9.219 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.545 -6.890 -8.738 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.832 -7.201 -7.447 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.039 -8.612 -8.465 1.00 0.00 H new ATOM 584 N GLY A 37 4.433 -9.499 -6.217 1.00 0.00 N ATOM 585 CA GLY A 37 5.162 -10.730 -5.796 1.00 0.00 C ATOM 586 C GLY A 37 4.905 -10.997 -4.313 1.00 0.00 C ATOM 587 O GLY A 37 5.811 -11.297 -3.561 1.00 0.00 O ATOM 0 H GLY A 37 4.957 -8.629 -6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.832 -11.581 -6.391 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.231 -10.611 -5.974 1.00 0.00 H new ATOM 591 N TYR A 38 3.677 -10.890 -3.884 1.00 0.00 N ATOM 592 CA TYR A 38 3.366 -11.140 -2.447 1.00 0.00 C ATOM 593 C TYR A 38 2.288 -12.225 -2.316 1.00 0.00 C ATOM 594 O TYR A 38 1.706 -12.657 -3.292 1.00 0.00 O ATOM 595 CB TYR A 38 2.881 -9.783 -1.904 1.00 0.00 C ATOM 596 CG TYR A 38 1.371 -9.681 -1.967 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.701 -9.856 -3.185 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.642 -9.412 -0.802 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.694 -9.761 -3.238 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.754 -9.317 -0.856 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.421 -9.491 -2.073 1.00 0.00 C ATOM 602 OH TYR A 38 -2.797 -9.399 -2.125 1.00 0.00 O ATOM 0 H TYR A 38 2.877 -10.641 -4.465 1.00 0.00 H new ATOM 0 HA TYR A 38 4.227 -11.504 -1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.215 -9.659 -0.874 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.328 -8.975 -2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.262 -10.064 -4.084 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.156 -9.278 0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.209 -9.896 -4.177 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.316 -9.109 0.043 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.076 -8.504 -1.838 1.00 0.00 H new ATOM 612 N ILE A 39 2.019 -12.666 -1.117 1.00 0.00 N ATOM 613 CA ILE A 39 0.980 -13.720 -0.925 1.00 0.00 C ATOM 614 C ILE A 39 0.315 -13.561 0.446 1.00 0.00 C ATOM 615 O ILE A 39 0.874 -12.979 1.355 1.00 0.00 O ATOM 616 CB ILE A 39 1.742 -15.044 -1.004 1.00 0.00 C ATOM 617 CG1 ILE A 39 2.059 -15.361 -2.467 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.886 -16.167 -0.416 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.779 -16.708 -2.553 1.00 0.00 C ATOM 0 H ILE A 39 2.473 -12.343 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 39 0.187 -13.662 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 39 2.669 -14.961 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.139 -15.390 -3.051 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.683 -14.575 -2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.432 -17.109 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.658 -15.943 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.043 -16.250 -0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.005 -16.934 -3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.707 -16.662 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.139 -17.489 -2.143 1.00 0.00 H new ATOM 631 N GLY A 40 -0.875 -14.076 0.603 1.00 0.00 N ATOM 632 CA GLY A 40 -1.573 -13.955 1.914 1.00 0.00 C ATOM 633 C GLY A 40 -2.704 -12.933 1.800 1.00 0.00 C ATOM 634 O GLY A 40 -2.669 -12.044 0.972 1.00 0.00 O ATOM 0 H GLY A 40 -1.393 -14.575 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.973 -14.923 2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.868 -13.647 2.686 1.00 0.00 H new ATOM 638 N ALA A 41 -3.708 -13.048 2.624 1.00 0.00 N ATOM 639 CA ALA A 41 -4.839 -12.079 2.562 1.00 0.00 C ATOM 640 C ALA A 41 -4.418 -10.742 3.176 1.00 0.00 C ATOM 641 O ALA A 41 -4.720 -9.686 2.655 1.00 0.00 O ATOM 642 CB ALA A 41 -5.958 -12.720 3.385 1.00 0.00 C ATOM 0 H ALA A 41 -3.795 -13.771 3.338 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.154 -11.875 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.829 -12.065 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.228 -13.681 2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.615 -12.872 4.409 1.00 0.00 H new ATOM 648 N ARG A 42 -3.719 -10.779 4.277 1.00 0.00 N ATOM 649 CA ARG A 42 -3.275 -9.510 4.922 1.00 0.00 C ATOM 650 C ARG A 42 -1.905 -9.100 4.376 1.00 0.00 C ATOM 651 O ARG A 42 -1.279 -8.181 4.868 1.00 0.00 O ATOM 652 CB ARG A 42 -3.184 -9.833 6.413 1.00 0.00 C ATOM 653 CG ARG A 42 -4.164 -8.950 7.187 1.00 0.00 C ATOM 654 CD ARG A 42 -5.515 -9.661 7.298 1.00 0.00 C ATOM 655 NE ARG A 42 -6.028 -9.307 8.651 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.043 -10.204 9.598 1.00 0.00 C ATOM 657 NH1 ARG A 42 -4.941 -10.812 9.939 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.161 -10.493 10.205 1.00 0.00 N ATOM 0 H ARG A 42 -3.436 -11.633 4.758 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.958 -8.683 4.728 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.414 -10.885 6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.168 -9.667 6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.771 -8.737 8.181 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.286 -7.993 6.680 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.200 -9.330 6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.403 -10.740 7.188 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.368 -8.363 8.837 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.066 -10.586 9.465 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.954 -11.513 10.680 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.023 -10.018 9.939 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.173 -11.194 10.945 1.00 0.00 H new ATOM 672 N CYS A 43 -1.437 -9.777 3.363 1.00 0.00 N ATOM 673 CA CYS A 43 -0.107 -9.434 2.778 1.00 0.00 C ATOM 674 C CYS A 43 1.008 -9.786 3.769 1.00 0.00 C ATOM 675 O CYS A 43 1.937 -9.029 3.967 1.00 0.00 O ATOM 676 CB CYS A 43 -0.142 -7.922 2.523 1.00 0.00 C ATOM 677 SG CYS A 43 -1.757 -7.437 1.856 1.00 0.00 S ATOM 0 H CYS A 43 -1.919 -10.555 2.913 1.00 0.00 H new ATOM 0 HA CYS A 43 0.089 -9.988 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.053 -7.385 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.647 -7.645 1.823 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.605 -6.446 1.029 1.00 0.00 H new ATOM 682 N GLU A 44 0.923 -10.928 4.393 1.00 0.00 N ATOM 683 CA GLU A 44 1.977 -11.323 5.370 1.00 0.00 C ATOM 684 C GLU A 44 2.936 -12.335 4.737 1.00 0.00 C ATOM 685 O GLU A 44 4.061 -12.493 5.170 1.00 0.00 O ATOM 686 CB GLU A 44 1.217 -11.960 6.534 1.00 0.00 C ATOM 687 CG GLU A 44 2.033 -11.813 7.819 1.00 0.00 C ATOM 688 CD GLU A 44 1.628 -12.906 8.808 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.557 -14.052 8.398 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.395 -12.579 9.961 1.00 0.00 O ATOM 0 H GLU A 44 0.170 -11.605 4.269 1.00 0.00 H new ATOM 0 HA GLU A 44 2.581 -10.474 5.691 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.244 -11.482 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.031 -13.014 6.327 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.098 -11.885 7.597 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.865 -10.830 8.258 1.00 0.00 H new ATOM 697 N ARG A 45 2.502 -13.022 3.717 1.00 0.00 N ATOM 698 CA ARG A 45 3.392 -14.022 3.058 1.00 0.00 C ATOM 699 C ARG A 45 4.089 -13.395 1.847 1.00 0.00 C ATOM 700 O ARG A 45 3.758 -12.306 1.422 1.00 0.00 O ATOM 701 CB ARG A 45 2.459 -15.150 2.615 1.00 0.00 C ATOM 702 CG ARG A 45 2.641 -16.355 3.540 1.00 0.00 C ATOM 703 CD ARG A 45 4.050 -16.926 3.365 1.00 0.00 C ATOM 704 NE ARG A 45 3.996 -18.278 3.988 1.00 0.00 N ATOM 705 CZ ARG A 45 4.632 -18.509 5.105 1.00 0.00 C ATOM 706 NH1 ARG A 45 5.928 -18.658 5.100 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.970 -18.590 6.227 1.00 0.00 N ATOM 0 H ARG A 45 1.570 -12.935 3.311 1.00 0.00 H new ATOM 0 HA ARG A 45 4.177 -14.379 3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.423 -14.811 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.676 -15.433 1.585 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.484 -16.058 4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.897 -17.118 3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.323 -16.987 2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.795 -16.296 3.852 1.00 0.00 H new ATOM 0 HE ARG A 45 3.462 -19.024 3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.445 -18.594 4.223 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.424 -18.838 5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.957 -18.473 6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.466 -18.770 7.100 1.00 0.00 H new ATOM 721 N VAL A 46 5.053 -14.076 1.289 1.00 0.00 N ATOM 722 CA VAL A 46 5.772 -13.519 0.107 1.00 0.00 C ATOM 723 C VAL A 46 5.831 -14.559 -1.016 1.00 0.00 C ATOM 724 O VAL A 46 5.785 -15.749 -0.776 1.00 0.00 O ATOM 725 CB VAL A 46 7.178 -13.199 0.616 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.701 -14.376 1.441 1.00 0.00 C ATOM 727 CG2 VAL A 46 8.108 -12.961 -0.575 1.00 0.00 C ATOM 0 H VAL A 46 5.374 -14.993 1.600 1.00 0.00 H new ATOM 0 HA VAL A 46 5.275 -12.639 -0.302 1.00 0.00 H new ATOM 0 HB VAL A 46 7.145 -12.304 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.703 -14.149 1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.038 -14.549 2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.735 -15.270 0.819 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.111 -12.733 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.141 -13.857 -1.196 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.736 -12.124 -1.166 1.00 0.00 H new