USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 373 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 52 TYR OH : rot 165:sc= -0.418 USER MOD Set 1.2: A 53 LYS NZ :NH3+ 177:sc= 0.186 (180deg=0) USER MOD Set 2.1: A 40 CYS SG : rot 54:sc= 1.09 USER MOD Set 2.2: A 43 CYS SG : rot -41:sc= -0.749 USER MOD Set 2.3: A 55 HIS : no HE2:sc= -3.32 K(o=-7,f=-3.3) USER MOD Set 2.4: A 58 CYS SG : rot -38:sc= -4.03! USER MOD Set 3.1: A 13 CYS SG : rot 88:sc= -1.13 USER MOD Set 3.2: A 16 CYS SG : rot -46:sc= -0.915 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -1.15 K(o=-6.3,f=-5.3) USER MOD Set 3.4: A 32 CYS SG : rot 140:sc= -3.94! USER MOD Set 3.5: A 35 CYS SG : rot 180:sc= 0.822 USER MOD Single : A 8 MET CE :methyl 158:sc= -1.51 (180deg=-2.24!) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.659 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 SER OG : rot -114:sc= 0.444 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -128:sc= 0 (180deg=-1.27) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0252 K(o=-0.025,f=-1.3!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot -147:sc= 0.926 USER MOD Single : A 39 SER OG : rot -87:sc= 0.0472 USER MOD Single : A 45 LYS NZ :NH3+ 152:sc= -0.0237 (180deg=-0.827) USER MOD Single : A 54 SER OG : rot -9:sc= 1.13 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N MET A 8 6.466 14.820 4.152 1.00 0.00 N ATOM 67 CA MET A 8 6.760 13.993 2.988 1.00 0.00 C ATOM 68 C MET A 8 5.601 13.048 2.686 1.00 0.00 C ATOM 69 O MET A 8 5.062 12.403 3.585 1.00 0.00 O ATOM 70 CB MET A 8 8.041 13.189 3.217 1.00 0.00 C ATOM 71 CG MET A 8 8.752 12.798 1.932 1.00 0.00 C ATOM 72 SD MET A 8 9.754 11.311 2.117 1.00 0.00 S ATOM 73 CE MET A 8 8.511 10.037 1.919 1.00 0.00 C ATOM 0 HA MET A 8 6.901 14.652 2.132 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.722 13.774 3.835 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.798 12.286 3.777 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.013 12.638 1.147 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.388 13.622 1.608 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.990 9.105 1.619 1.00 0.00 H new ATOM 0 HE2 MET A 8 7.988 9.889 2.864 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.797 10.341 1.153 1.00 0.00 H new ATOM 83 N VAL A 9 5.221 12.972 1.414 1.00 0.00 N ATOM 84 CA VAL A 9 4.127 12.106 0.993 1.00 0.00 C ATOM 85 C VAL A 9 4.368 10.665 1.427 1.00 0.00 C ATOM 86 O VAL A 9 5.452 10.118 1.224 1.00 0.00 O ATOM 87 CB VAL A 9 3.935 12.146 -0.535 1.00 0.00 C ATOM 88 CG1 VAL A 9 2.867 11.152 -0.965 1.00 0.00 C ATOM 89 CG2 VAL A 9 3.581 13.553 -0.991 1.00 0.00 C ATOM 0 H VAL A 9 5.655 13.500 0.657 1.00 0.00 H new ATOM 0 HA VAL A 9 3.224 12.481 1.475 1.00 0.00 H new ATOM 0 HB VAL A 9 4.874 11.861 -1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.745 11.194 -2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.168 10.146 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.922 11.402 -0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.449 13.562 -2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.656 13.869 -0.510 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.384 14.237 -0.717 1.00 0.00 H new ATOM 99 N PHE A 10 3.350 10.055 2.025 1.00 0.00 N ATOM 100 CA PHE A 10 3.451 8.676 2.489 1.00 0.00 C ATOM 101 C PHE A 10 2.576 7.753 1.646 1.00 0.00 C ATOM 102 O PHE A 10 1.778 8.212 0.828 1.00 0.00 O ATOM 103 CB PHE A 10 3.045 8.579 3.961 1.00 0.00 C ATOM 104 CG PHE A 10 4.195 8.746 4.912 1.00 0.00 C ATOM 105 CD1 PHE A 10 4.577 10.006 5.345 1.00 0.00 C ATOM 106 CD2 PHE A 10 4.895 7.643 5.374 1.00 0.00 C ATOM 107 CE1 PHE A 10 5.635 10.163 6.221 1.00 0.00 C ATOM 108 CE2 PHE A 10 5.953 7.794 6.251 1.00 0.00 C ATOM 109 CZ PHE A 10 6.324 9.055 6.673 1.00 0.00 C ATOM 0 H PHE A 10 2.446 10.494 2.200 1.00 0.00 H new ATOM 0 HA PHE A 10 4.489 8.359 2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.295 9.340 4.174 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.576 7.611 4.137 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.042 10.876 4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.611 6.654 5.045 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.922 11.150 6.551 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.489 6.926 6.606 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.152 9.175 7.356 1.00 0.00 H new ATOM 119 N PHE A 11 2.731 6.449 1.852 1.00 0.00 N ATOM 120 CA PHE A 11 1.957 5.461 1.111 1.00 0.00 C ATOM 121 C PHE A 11 1.674 4.234 1.973 1.00 0.00 C ATOM 122 O PHE A 11 2.489 3.848 2.812 1.00 0.00 O ATOM 123 CB PHE A 11 2.702 5.045 -0.159 1.00 0.00 C ATOM 124 CG PHE A 11 2.869 6.162 -1.149 1.00 0.00 C ATOM 125 CD1 PHE A 11 1.763 6.752 -1.741 1.00 0.00 C ATOM 126 CD2 PHE A 11 4.131 6.622 -1.489 1.00 0.00 C ATOM 127 CE1 PHE A 11 1.914 7.779 -2.653 1.00 0.00 C ATOM 128 CE2 PHE A 11 4.287 7.650 -2.400 1.00 0.00 C ATOM 129 CZ PHE A 11 3.177 8.229 -2.982 1.00 0.00 C ATOM 0 H PHE A 11 3.386 6.053 2.526 1.00 0.00 H new ATOM 0 HA PHE A 11 1.006 5.916 0.833 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.685 4.663 0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.163 4.226 -0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.772 6.405 -1.487 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.003 6.172 -1.037 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.044 8.229 -3.108 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.276 8.000 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.297 9.033 -3.694 1.00 0.00 H new ATOM 139 N THR A 12 0.512 3.624 1.761 1.00 0.00 N ATOM 140 CA THR A 12 0.120 2.442 2.518 1.00 0.00 C ATOM 141 C THR A 12 -0.102 1.247 1.598 1.00 0.00 C ATOM 142 O THR A 12 -1.115 1.165 0.903 1.00 0.00 O ATOM 143 CB THR A 12 -1.165 2.696 3.329 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.004 3.857 4.152 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.502 1.495 4.199 1.00 0.00 C ATOM 0 H THR A 12 -0.174 3.929 1.071 1.00 0.00 H new ATOM 0 HA THR A 12 0.938 2.221 3.204 1.00 0.00 H new ATOM 0 HB THR A 12 -1.984 2.859 2.628 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.756 3.922 4.777 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.413 1.698 4.762 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.653 0.619 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.682 1.306 4.892 1.00 0.00 H new ATOM 153 N CYS A 13 0.851 0.322 1.597 1.00 0.00 N ATOM 154 CA CYS A 13 0.761 -0.870 0.762 1.00 0.00 C ATOM 155 C CYS A 13 -0.499 -1.667 1.086 1.00 0.00 C ATOM 156 O CYS A 13 -1.013 -1.608 2.202 1.00 0.00 O ATOM 157 CB CYS A 13 1.998 -1.749 0.956 1.00 0.00 C ATOM 158 SG CYS A 13 1.973 -3.292 -0.013 1.00 0.00 S ATOM 0 H CYS A 13 1.696 0.375 2.166 1.00 0.00 H new ATOM 0 HA CYS A 13 0.710 -0.551 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.884 -1.176 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.092 -1.998 2.013 1.00 0.00 H new ATOM 0 HG CYS A 13 2.482 -3.074 -1.189 1.00 0.00 H new ATOM 163 N ASN A 14 -0.991 -2.411 0.101 1.00 0.00 N ATOM 164 CA ASN A 14 -2.192 -3.220 0.281 1.00 0.00 C ATOM 165 C ASN A 14 -1.832 -4.686 0.503 1.00 0.00 C ATOM 166 O ASN A 14 -2.562 -5.422 1.165 1.00 0.00 O ATOM 167 CB ASN A 14 -3.109 -3.087 -0.936 1.00 0.00 C ATOM 168 CG ASN A 14 -4.412 -3.843 -0.764 1.00 0.00 C ATOM 169 OD1 ASN A 14 -5.072 -3.737 0.270 1.00 0.00 O ATOM 170 ND2 ASN A 14 -4.789 -4.611 -1.779 1.00 0.00 N ATOM 0 H ASN A 14 -0.577 -2.471 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.717 -2.855 1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.324 -2.033 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.591 -3.458 -1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.657 -5.143 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.211 -4.669 -2.617 1.00 0.00 H new ATOM 177 N ALA A 15 -0.700 -5.103 -0.056 1.00 0.00 N ATOM 178 CA ALA A 15 -0.241 -6.479 0.083 1.00 0.00 C ATOM 179 C ALA A 15 -0.060 -6.852 1.550 1.00 0.00 C ATOM 180 O ALA A 15 -0.649 -7.819 2.033 1.00 0.00 O ATOM 181 CB ALA A 15 1.060 -6.681 -0.680 1.00 0.00 C ATOM 0 H ALA A 15 -0.084 -4.507 -0.609 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.003 -7.134 -0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.391 -7.713 -0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.900 -6.464 -1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.822 -6.010 -0.284 1.00 0.00 H new ATOM 187 N CYS A 16 0.760 -6.080 2.255 1.00 0.00 N ATOM 188 CA CYS A 16 1.021 -6.330 3.667 1.00 0.00 C ATOM 189 C CYS A 16 0.291 -5.316 4.543 1.00 0.00 C ATOM 190 O CYS A 16 -0.405 -5.683 5.489 1.00 0.00 O ATOM 191 CB CYS A 16 2.524 -6.273 3.948 1.00 0.00 C ATOM 192 SG CYS A 16 3.332 -4.747 3.366 1.00 0.00 S ATOM 0 H CYS A 16 1.255 -5.275 1.871 1.00 0.00 H new ATOM 0 HA CYS A 16 0.650 -7.326 3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.686 -6.371 5.021 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.004 -7.129 3.474 1.00 0.00 H new ATOM 0 HG CYS A 16 2.931 -4.477 2.159 1.00 0.00 H new ATOM 197 N GLY A 17 0.454 -4.036 4.219 1.00 0.00 N ATOM 198 CA GLY A 17 -0.196 -2.989 4.985 1.00 0.00 C ATOM 199 C GLY A 17 0.771 -2.240 5.881 1.00 0.00 C ATOM 200 O GLY A 17 0.619 -2.237 7.102 1.00 0.00 O ATOM 0 H GLY A 17 1.024 -3.706 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.672 -2.286 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.987 -3.427 5.595 1.00 0.00 H new ATOM 204 N GLU A 18 1.769 -1.607 5.273 1.00 0.00 N ATOM 205 CA GLU A 18 2.766 -0.854 6.025 1.00 0.00 C ATOM 206 C GLU A 18 3.029 0.502 5.375 1.00 0.00 C ATOM 207 O GLU A 18 2.912 0.652 4.159 1.00 0.00 O ATOM 208 CB GLU A 18 4.071 -1.647 6.121 1.00 0.00 C ATOM 209 CG GLU A 18 3.925 -2.971 6.852 1.00 0.00 C ATOM 210 CD GLU A 18 5.215 -3.769 6.876 1.00 0.00 C ATOM 211 OE1 GLU A 18 6.281 -3.164 7.115 1.00 0.00 O ATOM 212 OE2 GLU A 18 5.158 -4.997 6.656 1.00 0.00 O ATOM 0 H GLU A 18 1.909 -1.600 4.263 1.00 0.00 H new ATOM 0 HA GLU A 18 2.376 -0.687 7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.446 -1.836 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.819 -1.040 6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.599 -2.783 7.875 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.145 -3.562 6.373 1.00 0.00 H new ATOM 219 N SER A 19 3.383 1.486 6.195 1.00 0.00 N ATOM 220 CA SER A 19 3.658 2.830 5.702 1.00 0.00 C ATOM 221 C SER A 19 5.033 2.896 5.044 1.00 0.00 C ATOM 222 O SER A 19 6.061 2.869 5.721 1.00 0.00 O ATOM 223 CB SER A 19 3.579 3.842 6.847 1.00 0.00 C ATOM 224 OG SER A 19 3.321 5.147 6.357 1.00 0.00 O ATOM 0 H SER A 19 3.486 1.378 7.204 1.00 0.00 H new ATOM 0 HA SER A 19 2.904 3.078 4.955 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.792 3.549 7.542 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.515 3.838 7.405 1.00 0.00 H new ATOM 0 HG SER A 19 4.095 5.721 6.532 1.00 0.00 H new ATOM 230 N VAL A 20 5.044 2.984 3.717 1.00 0.00 N ATOM 231 CA VAL A 20 6.291 3.055 2.966 1.00 0.00 C ATOM 232 C VAL A 20 6.591 4.486 2.533 1.00 0.00 C ATOM 233 O VAL A 20 5.689 5.234 2.155 1.00 0.00 O ATOM 234 CB VAL A 20 6.247 2.152 1.719 1.00 0.00 C ATOM 235 CG1 VAL A 20 7.573 2.205 0.975 1.00 0.00 C ATOM 236 CG2 VAL A 20 5.902 0.723 2.109 1.00 0.00 C ATOM 0 H VAL A 20 4.203 3.008 3.141 1.00 0.00 H new ATOM 0 HA VAL A 20 7.081 2.706 3.631 1.00 0.00 H new ATOM 0 HB VAL A 20 5.468 2.520 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.524 1.561 0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.774 3.230 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.373 1.862 1.632 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.875 0.099 1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.657 0.341 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.926 0.704 2.595 1.00 0.00 H new ATOM 246 N LYS A 21 7.864 4.861 2.591 1.00 0.00 N ATOM 247 CA LYS A 21 8.285 6.202 2.204 1.00 0.00 C ATOM 248 C LYS A 21 8.508 6.289 0.698 1.00 0.00 C ATOM 249 O LYS A 21 9.177 5.439 0.109 1.00 0.00 O ATOM 250 CB LYS A 21 9.568 6.590 2.943 1.00 0.00 C ATOM 251 CG LYS A 21 9.446 6.510 4.455 1.00 0.00 C ATOM 252 CD LYS A 21 10.474 7.392 5.144 1.00 0.00 C ATOM 253 CE LYS A 21 10.079 8.859 5.086 1.00 0.00 C ATOM 254 NZ LYS A 21 10.974 9.709 5.920 1.00 0.00 N ATOM 0 H LYS A 21 8.623 4.255 2.903 1.00 0.00 H new ATOM 0 HA LYS A 21 7.491 6.897 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.377 5.936 2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.846 7.606 2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.444 6.814 4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.577 5.477 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.581 7.084 6.184 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.446 7.257 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.111 9.203 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.050 8.972 5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.671 10.702 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.924 9.398 6.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.953 9.622 5.579 1.00 0.00 H new ATOM 268 N LYS A 22 7.945 7.321 0.079 1.00 0.00 N ATOM 269 CA LYS A 22 8.084 7.521 -1.359 1.00 0.00 C ATOM 270 C LYS A 22 9.507 7.216 -1.815 1.00 0.00 C ATOM 271 O LYS A 22 9.722 6.729 -2.925 1.00 0.00 O ATOM 272 CB LYS A 22 7.714 8.958 -1.733 1.00 0.00 C ATOM 273 CG LYS A 22 7.713 9.216 -3.230 1.00 0.00 C ATOM 274 CD LYS A 22 6.779 10.356 -3.599 1.00 0.00 C ATOM 275 CE LYS A 22 7.473 11.704 -3.486 1.00 0.00 C ATOM 276 NZ LYS A 22 7.533 12.182 -2.077 1.00 0.00 N ATOM 0 H LYS A 22 7.387 8.033 0.551 1.00 0.00 H new ATOM 0 HA LYS A 22 7.404 6.834 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.726 9.186 -1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.416 9.641 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.725 9.452 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.409 8.311 -3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.417 10.216 -4.618 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.907 10.339 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.484 11.626 -3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.944 12.437 -4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.155 13.149 -2.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.965 11.554 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.520 12.177 -1.750 1.00 0.00 H new ATOM 290 N ILE A 23 10.475 7.505 -0.952 1.00 0.00 N ATOM 291 CA ILE A 23 11.877 7.259 -1.266 1.00 0.00 C ATOM 292 C ILE A 23 12.255 5.807 -0.994 1.00 0.00 C ATOM 293 O ILE A 23 13.103 5.238 -1.680 1.00 0.00 O ATOM 294 CB ILE A 23 12.806 8.181 -0.454 1.00 0.00 C ATOM 295 CG1 ILE A 23 12.622 7.934 1.045 1.00 0.00 C ATOM 296 CG2 ILE A 23 12.535 9.639 -0.794 1.00 0.00 C ATOM 297 CD1 ILE A 23 13.706 8.557 1.897 1.00 0.00 C ATOM 0 H ILE A 23 10.314 7.910 -0.030 1.00 0.00 H new ATOM 0 HA ILE A 23 12.005 7.472 -2.327 1.00 0.00 H new ATOM 0 HB ILE A 23 13.839 7.954 -0.716 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.655 8.330 1.354 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.599 6.860 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.199 10.278 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.712 9.804 -1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.499 9.881 -0.557 1.00 0.00 H new ATOM 0 HD11 ILE A 23 13.512 8.342 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.674 8.143 1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.715 9.636 1.743 1.00 0.00 H new ATOM 309 N GLN A 24 11.618 5.214 0.010 1.00 0.00 N ATOM 310 CA GLN A 24 11.887 3.827 0.372 1.00 0.00 C ATOM 311 C GLN A 24 10.807 2.902 -0.179 1.00 0.00 C ATOM 312 O GLN A 24 10.371 1.969 0.496 1.00 0.00 O ATOM 313 CB GLN A 24 11.973 3.682 1.892 1.00 0.00 C ATOM 314 CG GLN A 24 13.085 4.507 2.520 1.00 0.00 C ATOM 315 CD GLN A 24 13.618 3.890 3.798 1.00 0.00 C ATOM 316 OE1 GLN A 24 14.535 3.069 3.769 1.00 0.00 O ATOM 317 NE2 GLN A 24 13.045 4.283 4.930 1.00 0.00 N ATOM 0 H GLN A 24 10.912 5.672 0.587 1.00 0.00 H new ATOM 0 HA GLN A 24 12.843 3.542 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.020 3.978 2.331 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.126 2.632 2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.901 4.614 1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.713 5.509 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.288 4.966 4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.362 3.902 5.821 1.00 0.00 H new ATOM 326 N VAL A 25 10.379 3.166 -1.409 1.00 0.00 N ATOM 327 CA VAL A 25 9.351 2.356 -2.052 1.00 0.00 C ATOM 328 C VAL A 25 9.955 1.118 -2.705 1.00 0.00 C ATOM 329 O VAL A 25 9.725 -0.005 -2.259 1.00 0.00 O ATOM 330 CB VAL A 25 8.585 3.163 -3.116 1.00 0.00 C ATOM 331 CG1 VAL A 25 7.852 2.231 -4.069 1.00 0.00 C ATOM 332 CG2 VAL A 25 7.616 4.132 -2.455 1.00 0.00 C ATOM 0 H VAL A 25 10.728 3.935 -1.981 1.00 0.00 H new ATOM 0 HA VAL A 25 8.656 2.048 -1.271 1.00 0.00 H new ATOM 0 HB VAL A 25 9.305 3.742 -3.694 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.316 2.820 -4.814 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.571 1.582 -4.568 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.142 1.622 -3.509 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.083 4.694 -3.222 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.900 3.575 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.169 4.822 -1.818 1.00 0.00 H new ATOM 342 N GLU A 26 10.728 1.333 -3.765 1.00 0.00 N ATOM 343 CA GLU A 26 11.365 0.233 -4.480 1.00 0.00 C ATOM 344 C GLU A 26 11.757 -0.886 -3.520 1.00 0.00 C ATOM 345 O GLU A 26 11.315 -2.026 -3.663 1.00 0.00 O ATOM 346 CB GLU A 26 12.601 0.732 -5.232 1.00 0.00 C ATOM 347 CG GLU A 26 12.283 1.733 -6.330 1.00 0.00 C ATOM 348 CD GLU A 26 12.062 3.135 -5.796 1.00 0.00 C ATOM 349 OE1 GLU A 26 12.598 3.447 -4.712 1.00 0.00 O ATOM 350 OE2 GLU A 26 11.353 3.919 -6.461 1.00 0.00 O ATOM 0 H GLU A 26 10.928 2.257 -4.147 1.00 0.00 H new ATOM 0 HA GLU A 26 10.647 -0.163 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.288 1.191 -4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.119 -0.122 -5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.100 1.748 -7.051 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.391 1.408 -6.866 1.00 0.00 H new ATOM 357 N LYS A 27 12.591 -0.552 -2.541 1.00 0.00 N ATOM 358 CA LYS A 27 13.044 -1.526 -1.555 1.00 0.00 C ATOM 359 C LYS A 27 11.884 -2.393 -1.075 1.00 0.00 C ATOM 360 O LYS A 27 11.917 -3.618 -1.203 1.00 0.00 O ATOM 361 CB LYS A 27 13.690 -0.815 -0.364 1.00 0.00 C ATOM 362 CG LYS A 27 14.009 -1.741 0.797 1.00 0.00 C ATOM 363 CD LYS A 27 15.340 -2.447 0.597 1.00 0.00 C ATOM 364 CE LYS A 27 15.695 -3.316 1.794 1.00 0.00 C ATOM 365 NZ LYS A 27 17.142 -3.666 1.816 1.00 0.00 N ATOM 0 H LYS A 27 12.967 0.387 -2.409 1.00 0.00 H new ATOM 0 HA LYS A 27 13.784 -2.170 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.609 -0.331 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.022 -0.027 -0.016 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.036 -1.168 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.216 -2.481 0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.295 -3.063 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.125 -1.708 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.434 -2.792 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.101 -4.229 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.343 -4.259 2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.386 -4.189 0.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.709 -2.796 1.866 1.00 0.00 H new ATOM 379 N HIS A 28 10.860 -1.751 -0.523 1.00 0.00 N ATOM 380 CA HIS A 28 9.689 -2.464 -0.025 1.00 0.00 C ATOM 381 C HIS A 28 9.096 -3.358 -1.110 1.00 0.00 C ATOM 382 O HIS A 28 8.769 -4.519 -0.862 1.00 0.00 O ATOM 383 CB HIS A 28 8.634 -1.474 0.469 1.00 0.00 C ATOM 384 CG HIS A 28 7.377 -2.129 0.951 1.00 0.00 C ATOM 385 ND1 HIS A 28 7.123 -2.381 2.283 1.00 0.00 N ATOM 386 CD2 HIS A 28 6.298 -2.583 0.272 1.00 0.00 C ATOM 387 CE1 HIS A 28 5.943 -2.964 2.402 1.00 0.00 C ATOM 388 NE2 HIS A 28 5.421 -3.097 1.196 1.00 0.00 N ATOM 0 H HIS A 28 10.817 -0.738 -0.409 1.00 0.00 H new ATOM 0 HA HIS A 28 10.004 -3.093 0.808 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.057 -0.879 1.278 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.388 -0.785 -0.339 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.153 -2.548 -0.798 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.484 -3.278 3.328 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.514 -3.514 0.985 1.00 0.00 H new ATOM 396 N VAL A 29 8.959 -2.810 -2.313 1.00 0.00 N ATOM 397 CA VAL A 29 8.406 -3.558 -3.436 1.00 0.00 C ATOM 398 C VAL A 29 9.184 -4.847 -3.674 1.00 0.00 C ATOM 399 O VAL A 29 8.596 -5.907 -3.894 1.00 0.00 O ATOM 400 CB VAL A 29 8.417 -2.719 -4.728 1.00 0.00 C ATOM 401 CG1 VAL A 29 7.873 -3.530 -5.895 1.00 0.00 C ATOM 402 CG2 VAL A 29 7.617 -1.439 -4.539 1.00 0.00 C ATOM 0 H VAL A 29 9.223 -1.850 -2.535 1.00 0.00 H new ATOM 0 HA VAL A 29 7.375 -3.802 -3.178 1.00 0.00 H new ATOM 0 HB VAL A 29 9.448 -2.446 -4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.888 -2.922 -6.799 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.492 -4.415 -6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.849 -3.835 -5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.636 -0.859 -5.462 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.586 -1.688 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.055 -0.852 -3.732 1.00 0.00 H new ATOM 412 N SER A 30 10.508 -4.750 -3.628 1.00 0.00 N ATOM 413 CA SER A 30 11.368 -5.909 -3.841 1.00 0.00 C ATOM 414 C SER A 30 10.900 -7.094 -3.002 1.00 0.00 C ATOM 415 O SER A 30 10.563 -8.151 -3.533 1.00 0.00 O ATOM 416 CB SER A 30 12.818 -5.566 -3.497 1.00 0.00 C ATOM 417 OG SER A 30 13.722 -6.370 -4.235 1.00 0.00 O ATOM 0 H SER A 30 11.010 -3.881 -3.445 1.00 0.00 H new ATOM 0 HA SER A 30 11.309 -6.186 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.006 -4.514 -3.709 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.986 -5.711 -2.430 1.00 0.00 H new ATOM 0 HG SER A 30 14.642 -6.130 -3.998 1.00 0.00 H new ATOM 423 N ASN A 31 10.884 -6.909 -1.686 1.00 0.00 N ATOM 424 CA ASN A 31 10.459 -7.962 -0.771 1.00 0.00 C ATOM 425 C ASN A 31 8.982 -8.289 -0.966 1.00 0.00 C ATOM 426 O ASN A 31 8.610 -9.449 -1.146 1.00 0.00 O ATOM 427 CB ASN A 31 10.712 -7.540 0.678 1.00 0.00 C ATOM 428 CG ASN A 31 12.187 -7.536 1.030 1.00 0.00 C ATOM 429 OD1 ASN A 31 12.994 -8.201 0.379 1.00 0.00 O ATOM 430 ND2 ASN A 31 12.547 -6.786 2.065 1.00 0.00 N ATOM 0 H ASN A 31 11.160 -6.040 -1.229 1.00 0.00 H new ATOM 0 HA ASN A 31 11.043 -8.856 -0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.300 -6.544 0.841 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.183 -8.217 1.348 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.526 -6.745 2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.845 -6.251 2.576 1.00 0.00 H new ATOM 437 N CYS A 32 8.144 -7.259 -0.930 1.00 0.00 N ATOM 438 CA CYS A 32 6.707 -7.435 -1.103 1.00 0.00 C ATOM 439 C CYS A 32 6.356 -7.626 -2.576 1.00 0.00 C ATOM 440 O CYS A 32 6.082 -6.660 -3.289 1.00 0.00 O ATOM 441 CB CYS A 32 5.953 -6.229 -0.539 1.00 0.00 C ATOM 442 SG CYS A 32 4.230 -6.585 -0.065 1.00 0.00 S ATOM 0 H CYS A 32 8.435 -6.293 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 32 6.407 -8.330 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.489 -5.855 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.957 -5.432 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 32 3.948 -5.965 1.042 1.00 0.00 H new ATOM 447 N ARG A 33 6.366 -8.877 -3.023 1.00 0.00 N ATOM 448 CA ARG A 33 6.050 -9.194 -4.411 1.00 0.00 C ATOM 449 C ARG A 33 4.567 -8.974 -4.694 1.00 0.00 C ATOM 450 O ARG A 33 4.179 -8.679 -5.824 1.00 0.00 O ATOM 451 CB ARG A 33 6.431 -10.643 -4.724 1.00 0.00 C ATOM 452 CG ARG A 33 7.883 -10.814 -5.140 1.00 0.00 C ATOM 453 CD ARG A 33 8.822 -10.679 -3.952 1.00 0.00 C ATOM 454 NE ARG A 33 10.180 -11.108 -4.276 1.00 0.00 N ATOM 455 CZ ARG A 33 11.161 -11.181 -3.383 1.00 0.00 C ATOM 456 NH1 ARG A 33 10.935 -10.853 -2.118 1.00 0.00 N ATOM 457 NH2 ARG A 33 12.370 -11.581 -3.754 1.00 0.00 N ATOM 0 H ARG A 33 6.589 -9.687 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 33 6.627 -8.527 -5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.239 -11.258 -3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.787 -11.015 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.017 -11.792 -5.602 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.137 -10.068 -5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.839 -9.641 -3.620 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.443 -11.273 -3.121 1.00 0.00 H new ATOM 0 HE ARG A 33 10.387 -11.366 -5.241 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.007 -10.544 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.689 -10.910 -1.434 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.548 -11.833 -4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.122 -11.636 -3.067 1.00 0.00 H new ATOM 471 N ASN A 34 3.744 -9.121 -3.661 1.00 0.00 N ATOM 472 CA ASN A 34 2.304 -8.940 -3.800 1.00 0.00 C ATOM 473 C ASN A 34 1.949 -7.459 -3.896 1.00 0.00 C ATOM 474 O ASN A 34 0.889 -7.096 -4.408 1.00 0.00 O ATOM 475 CB ASN A 34 1.572 -9.575 -2.615 1.00 0.00 C ATOM 476 CG ASN A 34 1.606 -11.090 -2.661 1.00 0.00 C ATOM 477 OD1 ASN A 34 2.589 -11.713 -2.259 1.00 0.00 O ATOM 478 ND2 ASN A 34 0.529 -11.692 -3.152 1.00 0.00 N ATOM 0 H ASN A 34 4.050 -9.365 -2.719 1.00 0.00 H new ATOM 0 HA ASN A 34 1.988 -9.432 -4.720 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.025 -9.232 -1.685 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.536 -9.237 -2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.494 -12.710 -3.207 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.264 -11.136 -3.474 1.00 0.00 H new ATOM 485 N CYS A 35 2.842 -6.609 -3.401 1.00 0.00 N ATOM 486 CA CYS A 35 2.623 -5.167 -3.431 1.00 0.00 C ATOM 487 C CYS A 35 2.547 -4.658 -4.867 1.00 0.00 C ATOM 488 O CYS A 35 3.548 -4.638 -5.582 1.00 0.00 O ATOM 489 CB CYS A 35 3.743 -4.445 -2.680 1.00 0.00 C ATOM 490 SG CYS A 35 3.802 -2.663 -2.979 1.00 0.00 S ATOM 0 H CYS A 35 3.724 -6.893 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 35 1.672 -4.958 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.620 -4.619 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.699 -4.883 -2.967 1.00 0.00 H new ATOM 0 HG CYS A 35 4.780 -2.141 -2.300 1.00 0.00 H new ATOM 496 N GLU A 36 1.352 -4.250 -5.282 1.00 0.00 N ATOM 497 CA GLU A 36 1.145 -3.744 -6.634 1.00 0.00 C ATOM 498 C GLU A 36 0.483 -2.370 -6.605 1.00 0.00 C ATOM 499 O GLU A 36 0.726 -1.533 -7.475 1.00 0.00 O ATOM 500 CB GLU A 36 0.287 -4.719 -7.442 1.00 0.00 C ATOM 501 CG GLU A 36 1.050 -5.937 -7.935 1.00 0.00 C ATOM 502 CD GLU A 36 0.170 -6.907 -8.699 1.00 0.00 C ATOM 503 OE1 GLU A 36 -0.163 -6.613 -9.866 1.00 0.00 O ATOM 504 OE2 GLU A 36 -0.187 -7.959 -8.129 1.00 0.00 O ATOM 0 H GLU A 36 0.513 -4.260 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 36 2.120 -3.648 -7.112 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.550 -5.050 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.135 -4.194 -8.299 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.869 -5.613 -8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.496 -6.451 -7.083 1.00 0.00 H new ATOM 511 N CYS A 37 -0.356 -2.145 -5.599 1.00 0.00 N ATOM 512 CA CYS A 37 -1.055 -0.873 -5.456 1.00 0.00 C ATOM 513 C CYS A 37 -0.712 -0.210 -4.126 1.00 0.00 C ATOM 514 O CYS A 37 -0.348 -0.882 -3.161 1.00 0.00 O ATOM 515 CB CYS A 37 -2.566 -1.084 -5.560 1.00 0.00 C ATOM 516 SG CYS A 37 -3.255 -2.137 -4.262 1.00 0.00 S ATOM 0 H CYS A 37 -0.568 -2.827 -4.871 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.731 -0.216 -6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.061 -0.113 -5.526 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.795 -1.525 -6.530 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.261 -2.810 -4.737 1.00 0.00 H new ATOM 522 N LEU A 38 -0.829 1.113 -4.083 1.00 0.00 N ATOM 523 CA LEU A 38 -0.530 1.868 -2.872 1.00 0.00 C ATOM 524 C LEU A 38 -1.632 2.880 -2.575 1.00 0.00 C ATOM 525 O LEU A 38 -2.340 3.326 -3.478 1.00 0.00 O ATOM 526 CB LEU A 38 0.813 2.587 -3.014 1.00 0.00 C ATOM 527 CG LEU A 38 2.027 1.694 -3.271 1.00 0.00 C ATOM 528 CD1 LEU A 38 3.172 2.507 -3.857 1.00 0.00 C ATOM 529 CD2 LEU A 38 2.463 1.003 -1.987 1.00 0.00 C ATOM 0 H LEU A 38 -1.129 1.684 -4.873 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.473 1.166 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.734 3.304 -3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.994 3.160 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 38 1.745 0.928 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.028 1.855 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.856 2.954 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.454 3.295 -3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.328 0.372 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.727 1.753 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.646 0.388 -1.609 1.00 0.00 H new ATOM 541 N SER A 39 -1.771 3.240 -1.303 1.00 0.00 N ATOM 542 CA SER A 39 -2.788 4.199 -0.886 1.00 0.00 C ATOM 543 C SER A 39 -2.197 5.242 0.057 1.00 0.00 C ATOM 544 O SER A 39 -1.879 4.946 1.209 1.00 0.00 O ATOM 545 CB SER A 39 -3.950 3.477 -0.202 1.00 0.00 C ATOM 546 OG SER A 39 -4.563 2.550 -1.082 1.00 0.00 O ATOM 0 H SER A 39 -1.192 2.882 -0.543 1.00 0.00 H new ATOM 0 HA SER A 39 -3.159 4.708 -1.776 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.588 2.957 0.685 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.687 4.206 0.135 1.00 0.00 H new ATOM 0 HG SER A 39 -5.254 3.005 -1.607 1.00 0.00 H new ATOM 552 N CYS A 40 -2.052 6.466 -0.440 1.00 0.00 N ATOM 553 CA CYS A 40 -1.500 7.555 0.356 1.00 0.00 C ATOM 554 C CYS A 40 -2.360 7.819 1.588 1.00 0.00 C ATOM 555 O CYS A 40 -3.567 7.576 1.578 1.00 0.00 O ATOM 556 CB CYS A 40 -1.392 8.827 -0.487 1.00 0.00 C ATOM 557 SG CYS A 40 -0.607 10.227 0.375 1.00 0.00 S ATOM 0 H CYS A 40 -2.310 6.728 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.504 7.261 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.823 8.605 -1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.391 9.125 -0.806 1.00 0.00 H new ATOM 0 HG CYS A 40 0.552 9.859 0.834 1.00 0.00 H new ATOM 562 N ILE A 41 -1.730 8.318 2.646 1.00 0.00 N ATOM 563 CA ILE A 41 -2.438 8.617 3.885 1.00 0.00 C ATOM 564 C ILE A 41 -2.672 10.116 4.038 1.00 0.00 C ATOM 565 O ILE A 41 -3.612 10.543 4.708 1.00 0.00 O ATOM 566 CB ILE A 41 -1.665 8.101 5.114 1.00 0.00 C ATOM 567 CG1 ILE A 41 -0.179 8.444 4.989 1.00 0.00 C ATOM 568 CG2 ILE A 41 -1.857 6.600 5.269 1.00 0.00 C ATOM 569 CD1 ILE A 41 0.570 8.372 6.301 1.00 0.00 C ATOM 0 H ILE A 41 -0.731 8.524 2.670 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.399 8.106 3.829 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.058 8.591 6.005 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.285 7.761 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.080 9.449 4.578 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.305 6.251 6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.917 6.380 5.398 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.487 6.092 4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.617 8.627 6.137 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.132 9.075 7.009 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.502 7.362 6.704 1.00 0.00 H new ATOM 581 N ASP A 42 -1.811 10.910 3.410 1.00 0.00 N ATOM 582 CA ASP A 42 -1.924 12.362 3.473 1.00 0.00 C ATOM 583 C ASP A 42 -3.171 12.842 2.735 1.00 0.00 C ATOM 584 O ASP A 42 -3.982 13.587 3.286 1.00 0.00 O ATOM 585 CB ASP A 42 -0.679 13.019 2.876 1.00 0.00 C ATOM 586 CG ASP A 42 0.583 12.666 3.638 1.00 0.00 C ATOM 587 OD1 ASP A 42 0.818 11.462 3.873 1.00 0.00 O ATOM 588 OD2 ASP A 42 1.337 13.594 3.999 1.00 0.00 O ATOM 0 H ASP A 42 -1.027 10.572 2.852 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.009 12.650 4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.571 12.709 1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.808 14.101 2.874 1.00 0.00 H new ATOM 593 N CYS A 43 -3.316 12.412 1.487 1.00 0.00 N ATOM 594 CA CYS A 43 -4.462 12.798 0.672 1.00 0.00 C ATOM 595 C CYS A 43 -5.420 11.625 0.490 1.00 0.00 C ATOM 596 O CYS A 43 -6.627 11.759 0.686 1.00 0.00 O ATOM 597 CB CYS A 43 -3.995 13.306 -0.693 1.00 0.00 C ATOM 598 SG CYS A 43 -2.932 12.137 -1.598 1.00 0.00 S ATOM 0 H CYS A 43 -2.654 11.795 1.017 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.991 13.599 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.870 13.532 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.452 14.241 -0.554 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.092 11.586 -0.773 1.00 0.00 H new ATOM 603 N GLY A 44 -4.872 10.473 0.114 1.00 0.00 N ATOM 604 CA GLY A 44 -5.692 9.293 -0.088 1.00 0.00 C ATOM 605 C GLY A 44 -6.080 9.098 -1.541 1.00 0.00 C ATOM 606 O GLY A 44 -7.065 9.668 -2.010 1.00 0.00 O ATOM 0 H GLY A 44 -3.875 10.336 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.150 8.414 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.594 9.373 0.518 1.00 0.00 H new ATOM 610 N LYS A 45 -5.302 8.292 -2.256 1.00 0.00 N ATOM 611 CA LYS A 45 -5.568 8.023 -3.664 1.00 0.00 C ATOM 612 C LYS A 45 -4.968 6.686 -4.086 1.00 0.00 C ATOM 613 O LYS A 45 -3.753 6.495 -4.031 1.00 0.00 O ATOM 614 CB LYS A 45 -5.001 9.146 -4.535 1.00 0.00 C ATOM 615 CG LYS A 45 -5.480 9.100 -5.976 1.00 0.00 C ATOM 616 CD LYS A 45 -5.103 10.365 -6.730 1.00 0.00 C ATOM 617 CE LYS A 45 -6.183 11.429 -6.608 1.00 0.00 C ATOM 618 NZ LYS A 45 -5.958 12.316 -5.434 1.00 0.00 N ATOM 0 H LYS A 45 -4.482 7.814 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.648 7.975 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.277 10.106 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.912 9.091 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.047 8.234 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.562 8.972 -5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.162 10.754 -6.342 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.941 10.128 -7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.206 12.029 -7.518 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.157 10.949 -6.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.371 13.252 -5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.409 11.901 -4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.937 12.415 -5.265 1.00 0.00 H new ATOM 632 N ASP A 46 -5.827 5.764 -4.507 1.00 0.00 N ATOM 633 CA ASP A 46 -5.381 4.445 -4.941 1.00 0.00 C ATOM 634 C ASP A 46 -4.471 4.553 -6.161 1.00 0.00 C ATOM 635 O ASP A 46 -4.837 5.156 -7.170 1.00 0.00 O ATOM 636 CB ASP A 46 -6.584 3.557 -5.263 1.00 0.00 C ATOM 637 CG ASP A 46 -7.334 3.125 -4.019 1.00 0.00 C ATOM 638 OD1 ASP A 46 -6.754 2.374 -3.206 1.00 0.00 O ATOM 639 OD2 ASP A 46 -8.501 3.539 -3.856 1.00 0.00 O ATOM 0 H ASP A 46 -6.836 5.906 -4.557 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.814 3.994 -4.127 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -7.263 4.096 -5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -6.245 2.674 -5.805 1.00 0.00 H new ATOM 644 N PHE A 47 -3.284 3.965 -6.061 1.00 0.00 N ATOM 645 CA PHE A 47 -2.320 3.997 -7.155 1.00 0.00 C ATOM 646 C PHE A 47 -2.013 2.586 -7.650 1.00 0.00 C ATOM 647 O PHE A 47 -1.159 1.895 -7.096 1.00 0.00 O ATOM 648 CB PHE A 47 -1.029 4.684 -6.707 1.00 0.00 C ATOM 649 CG PHE A 47 -1.253 6.033 -6.086 1.00 0.00 C ATOM 650 CD1 PHE A 47 -1.703 7.097 -6.851 1.00 0.00 C ATOM 651 CD2 PHE A 47 -1.014 6.238 -4.736 1.00 0.00 C ATOM 652 CE1 PHE A 47 -1.910 8.340 -6.283 1.00 0.00 C ATOM 653 CE2 PHE A 47 -1.220 7.478 -4.162 1.00 0.00 C ATOM 654 CZ PHE A 47 -1.667 8.530 -4.936 1.00 0.00 C ATOM 0 H PHE A 47 -2.966 3.460 -5.234 1.00 0.00 H new ATOM 0 HA PHE A 47 -2.759 4.565 -7.976 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.516 4.043 -5.990 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.368 4.794 -7.567 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.894 6.953 -7.904 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.663 5.419 -4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.261 9.161 -6.891 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.031 7.624 -3.109 1.00 0.00 H new ATOM 0 HZ PHE A 47 -1.827 9.500 -4.489 1.00 0.00 H new ATOM 664 N TRP A 48 -2.716 2.167 -8.697 1.00 0.00 N ATOM 665 CA TRP A 48 -2.519 0.839 -9.267 1.00 0.00 C ATOM 666 C TRP A 48 -1.481 0.874 -10.382 1.00 0.00 C ATOM 667 O TRP A 48 -1.795 1.204 -11.525 1.00 0.00 O ATOM 668 CB TRP A 48 -3.843 0.290 -9.802 1.00 0.00 C ATOM 669 CG TRP A 48 -4.822 -0.058 -8.722 1.00 0.00 C ATOM 670 CD1 TRP A 48 -5.792 0.750 -8.203 1.00 0.00 C ATOM 671 CD2 TRP A 48 -4.923 -1.306 -8.027 1.00 0.00 C ATOM 672 NE1 TRP A 48 -6.491 0.080 -7.227 1.00 0.00 N ATOM 673 CE2 TRP A 48 -5.977 -1.183 -7.101 1.00 0.00 C ATOM 674 CE3 TRP A 48 -4.227 -2.516 -8.099 1.00 0.00 C ATOM 675 CZ2 TRP A 48 -6.349 -2.224 -6.255 1.00 0.00 C ATOM 676 CZ3 TRP A 48 -4.597 -3.548 -7.257 1.00 0.00 C ATOM 677 CH2 TRP A 48 -5.651 -3.398 -6.346 1.00 0.00 C ATOM 0 H TRP A 48 -3.427 2.727 -9.168 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.154 0.182 -8.477 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.293 1.029 -10.466 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.644 -0.598 -10.402 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.982 1.767 -8.514 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -7.266 0.462 -6.685 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -3.415 -2.642 -8.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -7.160 -2.109 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.064 -4.486 -7.302 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -5.918 -4.224 -5.704 1.00 0.00 H new ATOM 688 N GLY A 49 -0.242 0.531 -10.043 1.00 0.00 N ATOM 689 CA GLY A 49 0.824 0.530 -11.028 1.00 0.00 C ATOM 690 C GLY A 49 1.854 1.611 -10.769 1.00 0.00 C ATOM 691 O GLY A 49 2.271 1.821 -9.630 1.00 0.00 O ATOM 0 H GLY A 49 0.043 0.254 -9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 49 1.315 -0.443 -11.026 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.397 0.670 -12.021 1.00 0.00 H new ATOM 695 N ASP A 50 2.267 2.298 -11.829 1.00 0.00 N ATOM 696 CA ASP A 50 3.256 3.363 -11.711 1.00 0.00 C ATOM 697 C ASP A 50 2.580 4.730 -11.670 1.00 0.00 C ATOM 698 O ASP A 50 3.014 5.668 -12.338 1.00 0.00 O ATOM 699 CB ASP A 50 4.243 3.303 -12.878 1.00 0.00 C ATOM 700 CG ASP A 50 5.255 2.186 -12.723 1.00 0.00 C ATOM 701 OD1 ASP A 50 4.834 1.016 -12.598 1.00 0.00 O ATOM 702 OD2 ASP A 50 6.469 2.480 -12.728 1.00 0.00 O ATOM 0 H ASP A 50 1.932 2.136 -12.779 1.00 0.00 H new ATOM 0 HA ASP A 50 3.800 3.219 -10.778 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.693 3.164 -13.809 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.767 4.256 -12.956 1.00 0.00 H new ATOM 707 N ASP A 51 1.515 4.834 -10.882 1.00 0.00 N ATOM 708 CA ASP A 51 0.779 6.086 -10.754 1.00 0.00 C ATOM 709 C ASP A 51 1.359 6.946 -9.635 1.00 0.00 C ATOM 710 O ASP A 51 1.576 8.145 -9.809 1.00 0.00 O ATOM 711 CB ASP A 51 -0.701 5.807 -10.485 1.00 0.00 C ATOM 712 CG ASP A 51 -1.575 7.018 -10.746 1.00 0.00 C ATOM 713 OD1 ASP A 51 -1.231 8.115 -10.258 1.00 0.00 O ATOM 714 OD2 ASP A 51 -2.603 6.868 -11.439 1.00 0.00 O ATOM 0 H ASP A 51 1.143 4.067 -10.323 1.00 0.00 H new ATOM 0 HA ASP A 51 0.873 6.632 -11.693 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.032 4.981 -11.114 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.826 5.489 -9.450 1.00 0.00 H new ATOM 719 N TYR A 52 1.606 6.325 -8.487 1.00 0.00 N ATOM 720 CA TYR A 52 2.157 7.033 -7.338 1.00 0.00 C ATOM 721 C TYR A 52 3.384 7.848 -7.738 1.00 0.00 C ATOM 722 O TYR A 52 3.615 8.940 -7.219 1.00 0.00 O ATOM 723 CB TYR A 52 2.527 6.044 -6.232 1.00 0.00 C ATOM 724 CG TYR A 52 3.901 5.436 -6.397 1.00 0.00 C ATOM 725 CD1 TYR A 52 4.159 4.522 -7.412 1.00 0.00 C ATOM 726 CD2 TYR A 52 4.940 5.773 -5.540 1.00 0.00 C ATOM 727 CE1 TYR A 52 5.413 3.962 -7.567 1.00 0.00 C ATOM 728 CE2 TYR A 52 6.197 5.220 -5.688 1.00 0.00 C ATOM 729 CZ TYR A 52 6.428 4.315 -6.703 1.00 0.00 C ATOM 730 OH TYR A 52 7.679 3.760 -6.854 1.00 0.00 O ATOM 0 H TYR A 52 1.433 5.332 -8.328 1.00 0.00 H new ATOM 0 HA TYR A 52 1.394 7.716 -6.965 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.478 6.553 -5.270 1.00 0.00 H new ATOM 0 HB3 TYR A 52 1.786 5.245 -6.208 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.366 4.245 -8.091 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.762 6.480 -4.743 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.597 3.252 -8.360 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.994 5.495 -5.013 1.00 0.00 H new ATOM 0 HH TYR A 52 8.331 4.277 -6.336 1.00 0.00 H new ATOM 740 N LYS A 53 4.167 7.309 -8.666 1.00 0.00 N ATOM 741 CA LYS A 53 5.370 7.984 -9.139 1.00 0.00 C ATOM 742 C LYS A 53 5.050 9.398 -9.613 1.00 0.00 C ATOM 743 O LYS A 53 5.889 10.294 -9.534 1.00 0.00 O ATOM 744 CB LYS A 53 6.013 7.187 -10.276 1.00 0.00 C ATOM 745 CG LYS A 53 6.301 5.739 -9.917 1.00 0.00 C ATOM 746 CD LYS A 53 7.245 5.093 -10.918 1.00 0.00 C ATOM 747 CE LYS A 53 8.698 5.254 -10.497 1.00 0.00 C ATOM 748 NZ LYS A 53 9.163 4.111 -9.663 1.00 0.00 N ATOM 0 H LYS A 53 3.990 6.406 -9.106 1.00 0.00 H new ATOM 0 HA LYS A 53 6.071 8.049 -8.307 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.355 7.213 -11.144 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.944 7.673 -10.567 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.738 5.691 -8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.367 5.179 -9.883 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.008 4.033 -11.012 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.098 5.541 -11.901 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.326 5.336 -11.384 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.813 6.182 -9.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.171 4.232 -9.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 8.613 4.079 -8.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.029 3.222 -10.186 1.00 0.00 H new ATOM 762 N SER A 54 3.830 9.590 -10.104 1.00 0.00 N ATOM 763 CA SER A 54 3.399 10.895 -10.593 1.00 0.00 C ATOM 764 C SER A 54 2.477 11.575 -9.586 1.00 0.00 C ATOM 765 O SER A 54 1.476 12.187 -9.959 1.00 0.00 O ATOM 766 CB SER A 54 2.685 10.749 -11.938 1.00 0.00 C ATOM 767 OG SER A 54 1.549 9.910 -11.824 1.00 0.00 O ATOM 0 H SER A 54 3.122 8.859 -10.174 1.00 0.00 H new ATOM 0 HA SER A 54 4.285 11.516 -10.726 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.381 11.731 -12.300 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.373 10.336 -12.676 1.00 0.00 H new ATOM 0 HG SER A 54 1.546 9.482 -10.943 1.00 0.00 H new ATOM 773 N HIS A 55 2.822 11.463 -8.307 1.00 0.00 N ATOM 774 CA HIS A 55 2.026 12.067 -7.245 1.00 0.00 C ATOM 775 C HIS A 55 2.917 12.812 -6.255 1.00 0.00 C ATOM 776 O HIS A 55 3.501 12.209 -5.354 1.00 0.00 O ATOM 777 CB HIS A 55 1.216 10.997 -6.514 1.00 0.00 C ATOM 778 CG HIS A 55 0.692 11.445 -5.185 1.00 0.00 C ATOM 779 ND1 HIS A 55 -0.347 12.342 -5.049 1.00 0.00 N ATOM 780 CD2 HIS A 55 1.069 11.115 -3.927 1.00 0.00 C ATOM 781 CE1 HIS A 55 -0.585 12.545 -3.765 1.00 0.00 C ATOM 782 NE2 HIS A 55 0.260 11.811 -3.063 1.00 0.00 N ATOM 0 H HIS A 55 3.647 10.960 -7.981 1.00 0.00 H new ATOM 0 HA HIS A 55 1.341 12.782 -7.700 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.378 10.695 -7.142 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.841 10.115 -6.370 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -0.853 12.780 -5.819 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.859 10.431 -3.654 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -1.342 13.200 -3.359 1.00 0.00 H new ATOM 790 N VAL A 56 3.018 14.126 -6.430 1.00 0.00 N ATOM 791 CA VAL A 56 3.838 14.953 -5.552 1.00 0.00 C ATOM 792 C VAL A 56 3.030 16.109 -4.974 1.00 0.00 C ATOM 793 O VAL A 56 3.475 17.257 -4.980 1.00 0.00 O ATOM 794 CB VAL A 56 5.062 15.519 -6.296 1.00 0.00 C ATOM 795 CG1 VAL A 56 5.969 14.392 -6.766 1.00 0.00 C ATOM 796 CG2 VAL A 56 4.621 16.383 -7.467 1.00 0.00 C ATOM 0 H VAL A 56 2.542 14.640 -7.171 1.00 0.00 H new ATOM 0 HA VAL A 56 4.180 14.311 -4.741 1.00 0.00 H new ATOM 0 HB VAL A 56 5.628 16.145 -5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.828 14.811 -7.290 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.313 13.819 -5.905 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.417 13.738 -7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.499 16.775 -7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 56 4.032 15.783 -8.160 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.016 17.212 -7.100 1.00 0.00 H new ATOM 806 N LYS A 57 1.838 15.799 -4.473 1.00 0.00 N ATOM 807 CA LYS A 57 0.967 16.810 -3.889 1.00 0.00 C ATOM 808 C LYS A 57 -0.237 16.165 -3.210 1.00 0.00 C ATOM 809 O LYS A 57 -0.948 15.362 -3.816 1.00 0.00 O ATOM 810 CB LYS A 57 0.494 17.790 -4.965 1.00 0.00 C ATOM 811 CG LYS A 57 -0.641 17.253 -5.820 1.00 0.00 C ATOM 812 CD LYS A 57 -1.097 18.275 -6.848 1.00 0.00 C ATOM 813 CE LYS A 57 -0.098 18.401 -7.989 1.00 0.00 C ATOM 814 NZ LYS A 57 -0.314 17.361 -9.032 1.00 0.00 N ATOM 0 H LYS A 57 1.454 14.854 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 57 1.538 17.354 -3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.171 18.714 -4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.336 18.042 -5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.317 16.345 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.481 16.979 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.070 17.985 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.226 19.244 -6.367 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.184 19.390 -8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.915 18.316 -7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.386 17.481 -9.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.207 16.417 -8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.272 17.458 -9.426 1.00 0.00 H new ATOM 828 N CYS A 58 -0.462 16.521 -1.950 1.00 0.00 N ATOM 829 CA CYS A 58 -1.580 15.978 -1.188 1.00 0.00 C ATOM 830 C CYS A 58 -2.588 17.072 -0.846 1.00 0.00 C ATOM 831 O CYS A 58 -3.798 16.852 -0.899 1.00 0.00 O ATOM 832 CB CYS A 58 -1.076 15.314 0.095 1.00 0.00 C ATOM 833 SG CYS A 58 0.254 14.098 -0.170 1.00 0.00 S ATOM 0 H CYS A 58 0.116 17.184 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.078 15.230 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.717 16.087 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.913 14.820 0.588 1.00 0.00 H new ATOM 0 HG CYS A 58 0.025 13.436 -1.265 1.00 0.00 H new