USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=18 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 40 CYS SG : rot 158:sc= -0.315 USER MOD Set 1.2: A 43 CYS SG : rot -42:sc= 0.727 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -1.38 K(o=-1.4,f=-0.28) USER MOD Set 1.4: A 58 CYS SG : rot -24:sc= -0.474 USER MOD Set 2.1: A 52 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 8 MET CE :methyl 157:sc= -0.126 (180deg=-0.668) USER MOD Set 3.2: A 21 LYS NZ :NH3+ -176:sc= 0.145 (180deg=0.117) USER MOD Set 4.1: A 13 CYS SG : rot 70:sc= 0.0877! USER MOD Set 4.2: A 16 CYS SG : rot -56:sc= 0.677 USER MOD Set 4.3: A 28 HIS : no HD1:sc= -0.717 X(o=-0.066,f=-0.37) USER MOD Set 4.4: A 32 CYS SG : rot -166:sc= -0.113 USER MOD Single : A 12 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 14 ASN : amide:sc= -0.0667 X(o=-0.067,f=-0.03) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc=-0.00127 X(o=-0.0013,f=-0.25) 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 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.34! K(o=-1.3!,f=0.14) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0437 USER MOD Single : A 37 CYS SG : rot 18:sc= -0.76 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 158:sc= 0.337 (180deg=0.181) USER MOD Single : A 54 SER OG : rot -52:sc= 1.26 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N MET A 8 8.428 13.375 2.819 1.00 0.00 N ATOM 67 CA MET A 8 8.080 12.704 1.572 1.00 0.00 C ATOM 68 C MET A 8 6.688 12.086 1.657 1.00 0.00 C ATOM 69 O MET A 8 6.128 11.941 2.744 1.00 0.00 O ATOM 70 CB MET A 8 9.112 11.623 1.244 1.00 0.00 C ATOM 71 CG MET A 8 10.505 12.172 0.983 1.00 0.00 C ATOM 72 SD MET A 8 11.337 12.700 2.493 1.00 0.00 S ATOM 73 CE MET A 8 11.588 11.125 3.310 1.00 0.00 C ATOM 0 HA MET A 8 8.079 13.449 0.776 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.159 10.914 2.071 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.779 11.068 0.367 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.106 11.408 0.490 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.436 13.016 0.297 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.413 11.209 4.017 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.680 10.843 3.844 1.00 0.00 H new ATOM 0 HE3 MET A 8 11.823 10.363 2.567 1.00 0.00 H new ATOM 83 N VAL A 9 6.134 11.724 0.504 1.00 0.00 N ATOM 84 CA VAL A 9 4.808 11.120 0.449 1.00 0.00 C ATOM 85 C VAL A 9 4.833 9.690 0.976 1.00 0.00 C ATOM 86 O VAL A 9 5.760 8.929 0.694 1.00 0.00 O ATOM 87 CB VAL A 9 4.252 11.118 -0.987 1.00 0.00 C ATOM 88 CG1 VAL A 9 2.861 10.504 -1.020 1.00 0.00 C ATOM 89 CG2 VAL A 9 4.235 12.530 -1.553 1.00 0.00 C ATOM 0 H VAL A 9 6.583 11.839 -0.405 1.00 0.00 H new ATOM 0 HA VAL A 9 4.158 11.725 1.081 1.00 0.00 H new ATOM 0 HB VAL A 9 4.906 10.509 -1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.484 10.511 -2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.908 9.477 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.192 11.083 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.839 12.510 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.604 13.164 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.249 12.929 -1.567 1.00 0.00 H new ATOM 99 N PHE A 10 3.809 9.329 1.741 1.00 0.00 N ATOM 100 CA PHE A 10 3.713 7.989 2.308 1.00 0.00 C ATOM 101 C PHE A 10 2.569 7.208 1.667 1.00 0.00 C ATOM 102 O PHE A 10 1.643 7.791 1.103 1.00 0.00 O ATOM 103 CB PHE A 10 3.507 8.066 3.822 1.00 0.00 C ATOM 104 CG PHE A 10 4.689 8.625 4.560 1.00 0.00 C ATOM 105 CD1 PHE A 10 5.046 9.956 4.417 1.00 0.00 C ATOM 106 CD2 PHE A 10 5.445 7.819 5.397 1.00 0.00 C ATOM 107 CE1 PHE A 10 6.133 10.474 5.095 1.00 0.00 C ATOM 108 CE2 PHE A 10 6.533 8.332 6.077 1.00 0.00 C ATOM 109 CZ PHE A 10 6.878 9.661 5.926 1.00 0.00 C ATOM 0 H PHE A 10 3.033 9.946 1.983 1.00 0.00 H new ATOM 0 HA PHE A 10 4.647 7.467 2.102 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.633 8.683 4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.290 7.068 4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.468 10.597 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.181 6.779 5.519 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.400 11.514 4.975 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.114 7.694 6.727 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.728 10.063 6.457 1.00 0.00 H new ATOM 119 N PHE A 11 2.641 5.884 1.757 1.00 0.00 N ATOM 120 CA PHE A 11 1.613 5.022 1.185 1.00 0.00 C ATOM 121 C PHE A 11 1.341 3.825 2.092 1.00 0.00 C ATOM 122 O PHE A 11 2.224 3.369 2.820 1.00 0.00 O ATOM 123 CB PHE A 11 2.038 4.539 -0.203 1.00 0.00 C ATOM 124 CG PHE A 11 2.212 5.651 -1.197 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.424 6.312 -1.312 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.163 6.036 -2.017 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.588 7.336 -2.226 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.322 7.058 -2.933 1.00 0.00 C ATOM 129 CZ PHE A 11 2.535 7.710 -3.037 1.00 0.00 C ATOM 0 H PHE A 11 3.400 5.385 2.220 1.00 0.00 H new ATOM 0 HA PHE A 11 0.695 5.603 1.095 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.975 3.990 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.292 3.839 -0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.251 6.024 -0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.211 5.532 -1.939 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.538 7.843 -2.306 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.498 7.347 -3.568 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.660 8.511 -3.751 1.00 0.00 H new ATOM 139 N THR A 12 0.113 3.319 2.042 1.00 0.00 N ATOM 140 CA THR A 12 -0.277 2.177 2.858 1.00 0.00 C ATOM 141 C THR A 12 -0.381 0.909 2.018 1.00 0.00 C ATOM 142 O THR A 12 -1.405 0.655 1.384 1.00 0.00 O ATOM 143 CB THR A 12 -1.625 2.423 3.563 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.557 3.622 4.343 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.990 1.249 4.458 1.00 0.00 C ATOM 0 H THR A 12 -0.629 3.683 1.444 1.00 0.00 H new ATOM 0 HA THR A 12 0.501 2.048 3.611 1.00 0.00 H new ATOM 0 HB THR A 12 -2.396 2.530 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.418 3.773 4.787 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.945 1.446 4.945 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.069 0.344 3.856 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.218 1.115 5.215 1.00 0.00 H new ATOM 153 N CYS A 13 0.686 0.117 2.016 1.00 0.00 N ATOM 154 CA CYS A 13 0.716 -1.125 1.253 1.00 0.00 C ATOM 155 C CYS A 13 -0.536 -1.956 1.518 1.00 0.00 C ATOM 156 O CYS A 13 -0.753 -2.434 2.631 1.00 0.00 O ATOM 157 CB CYS A 13 1.964 -1.936 1.608 1.00 0.00 C ATOM 158 SG CYS A 13 2.088 -3.529 0.733 1.00 0.00 S ATOM 0 H CYS A 13 1.542 0.314 2.535 1.00 0.00 H new ATOM 0 HA CYS A 13 0.745 -0.871 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.848 -1.340 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.970 -2.122 2.682 1.00 0.00 H new ATOM 0 HG CYS A 13 2.331 -3.315 -0.526 1.00 0.00 H new ATOM 163 N ASN A 14 -1.357 -2.124 0.486 1.00 0.00 N ATOM 164 CA ASN A 14 -2.588 -2.898 0.607 1.00 0.00 C ATOM 165 C ASN A 14 -2.320 -4.384 0.389 1.00 0.00 C ATOM 166 O ASN A 14 -3.245 -5.166 0.174 1.00 0.00 O ATOM 167 CB ASN A 14 -3.627 -2.402 -0.400 1.00 0.00 C ATOM 168 CG ASN A 14 -5.047 -2.714 0.032 1.00 0.00 C ATOM 169 OD1 ASN A 14 -5.741 -3.506 -0.604 1.00 0.00 O ATOM 170 ND2 ASN A 14 -5.484 -2.090 1.120 1.00 0.00 N ATOM 0 H ASN A 14 -1.193 -1.735 -0.443 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.976 -2.762 1.616 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.518 -1.325 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.436 -2.861 -1.370 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.431 -2.260 1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.873 -1.441 1.616 1.00 0.00 H new ATOM 177 N ALA A 15 -1.049 -4.765 0.447 1.00 0.00 N ATOM 178 CA ALA A 15 -0.659 -6.157 0.259 1.00 0.00 C ATOM 179 C ALA A 15 -0.295 -6.810 1.588 1.00 0.00 C ATOM 180 O ALA A 15 -0.547 -7.997 1.799 1.00 0.00 O ATOM 181 CB ALA A 15 0.506 -6.252 -0.715 1.00 0.00 C ATOM 0 H ALA A 15 -0.271 -4.129 0.623 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.511 -6.694 -0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.787 -7.297 -0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.211 -5.832 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.356 -5.695 -0.321 1.00 0.00 H new ATOM 187 N CYS A 16 0.301 -6.028 2.482 1.00 0.00 N ATOM 188 CA CYS A 16 0.701 -6.529 3.791 1.00 0.00 C ATOM 189 C CYS A 16 0.187 -5.620 4.903 1.00 0.00 C ATOM 190 O CYS A 16 -0.318 -6.091 5.921 1.00 0.00 O ATOM 191 CB CYS A 16 2.225 -6.641 3.873 1.00 0.00 C ATOM 192 SG CYS A 16 3.096 -5.047 3.739 1.00 0.00 S ATOM 0 H CYS A 16 0.518 -5.044 2.323 1.00 0.00 H new ATOM 0 HA CYS A 16 0.262 -7.518 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.494 -7.111 4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.573 -7.301 3.079 1.00 0.00 H new ATOM 0 HG CYS A 16 2.749 -4.454 2.635 1.00 0.00 H new ATOM 197 N GLY A 17 0.318 -4.312 4.700 1.00 0.00 N ATOM 198 CA GLY A 17 -0.138 -3.358 5.693 1.00 0.00 C ATOM 199 C GLY A 17 1.009 -2.707 6.442 1.00 0.00 C ATOM 200 O GLY A 17 1.165 -2.909 7.645 1.00 0.00 O ATOM 0 H GLY A 17 0.732 -3.897 3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.733 -2.586 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.792 -3.863 6.404 1.00 0.00 H new ATOM 204 N GLU A 18 1.813 -1.926 5.727 1.00 0.00 N ATOM 205 CA GLU A 18 2.952 -1.247 6.332 1.00 0.00 C ATOM 206 C GLU A 18 3.141 0.142 5.728 1.00 0.00 C ATOM 207 O GLU A 18 2.945 0.341 4.530 1.00 0.00 O ATOM 208 CB GLU A 18 4.226 -2.074 6.145 1.00 0.00 C ATOM 209 CG GLU A 18 4.367 -3.209 7.146 1.00 0.00 C ATOM 210 CD GLU A 18 4.883 -2.738 8.492 1.00 0.00 C ATOM 211 OE1 GLU A 18 5.790 -1.881 8.514 1.00 0.00 O ATOM 212 OE2 GLU A 18 4.378 -3.228 9.524 1.00 0.00 O ATOM 0 H GLU A 18 1.696 -1.748 4.729 1.00 0.00 H new ATOM 0 HA GLU A 18 2.752 -1.137 7.398 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.236 -2.487 5.136 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.091 -1.417 6.229 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.399 -3.692 7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.046 -3.961 6.744 1.00 0.00 H new ATOM 219 N SER A 19 3.524 1.099 6.568 1.00 0.00 N ATOM 220 CA SER A 19 3.735 2.470 6.119 1.00 0.00 C ATOM 221 C SER A 19 5.088 2.613 5.428 1.00 0.00 C ATOM 222 O SER A 19 6.136 2.553 6.071 1.00 0.00 O ATOM 223 CB SER A 19 3.651 3.435 7.303 1.00 0.00 C ATOM 224 OG SER A 19 3.421 4.763 6.863 1.00 0.00 O ATOM 0 H SER A 19 3.694 0.950 7.563 1.00 0.00 H new ATOM 0 HA SER A 19 2.952 2.716 5.402 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.848 3.126 7.972 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.577 3.394 7.876 1.00 0.00 H new ATOM 0 HG SER A 19 3.370 5.360 7.638 1.00 0.00 H new ATOM 230 N VAL A 20 5.056 2.801 4.112 1.00 0.00 N ATOM 231 CA VAL A 20 6.278 2.953 3.332 1.00 0.00 C ATOM 232 C VAL A 20 6.390 4.360 2.755 1.00 0.00 C ATOM 233 O VAL A 20 5.404 4.931 2.287 1.00 0.00 O ATOM 234 CB VAL A 20 6.341 1.931 2.182 1.00 0.00 C ATOM 235 CG1 VAL A 20 7.720 1.934 1.539 1.00 0.00 C ATOM 236 CG2 VAL A 20 5.981 0.541 2.684 1.00 0.00 C ATOM 0 H VAL A 20 4.197 2.852 3.564 1.00 0.00 H new ATOM 0 HA VAL A 20 7.111 2.775 4.011 1.00 0.00 H new ATOM 0 HB VAL A 20 5.613 2.218 1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.745 1.206 0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.934 2.926 1.142 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.470 1.672 2.285 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.031 -0.168 1.858 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.683 0.242 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.970 0.552 3.092 1.00 0.00 H new ATOM 246 N LYS A 21 7.597 4.914 2.789 1.00 0.00 N ATOM 247 CA LYS A 21 7.840 6.254 2.267 1.00 0.00 C ATOM 248 C LYS A 21 8.033 6.222 0.755 1.00 0.00 C ATOM 249 O LYS A 21 8.312 5.172 0.176 1.00 0.00 O ATOM 250 CB LYS A 21 9.071 6.868 2.937 1.00 0.00 C ATOM 251 CG LYS A 21 8.996 6.882 4.453 1.00 0.00 C ATOM 252 CD LYS A 21 10.374 7.016 5.079 1.00 0.00 C ATOM 253 CE LYS A 21 10.306 7.696 6.438 1.00 0.00 C ATOM 254 NZ LYS A 21 10.257 9.179 6.315 1.00 0.00 N ATOM 0 H LYS A 21 8.423 4.455 3.173 1.00 0.00 H new ATOM 0 HA LYS A 21 6.968 6.868 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.956 6.311 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.197 7.890 2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.365 7.709 4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.524 5.964 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.823 6.029 5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.022 7.590 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.424 7.347 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.174 7.409 7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.280 9.607 7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.076 9.509 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.380 9.458 5.830 1.00 0.00 H new ATOM 268 N LYS A 22 7.883 7.379 0.119 1.00 0.00 N ATOM 269 CA LYS A 22 8.043 7.485 -1.326 1.00 0.00 C ATOM 270 C LYS A 22 9.424 7.001 -1.757 1.00 0.00 C ATOM 271 O LYS A 22 9.587 6.454 -2.849 1.00 0.00 O ATOM 272 CB LYS A 22 7.835 8.933 -1.778 1.00 0.00 C ATOM 273 CG LYS A 22 7.653 9.081 -3.278 1.00 0.00 C ATOM 274 CD LYS A 22 7.978 10.491 -3.743 1.00 0.00 C ATOM 275 CE LYS A 22 8.278 10.532 -5.233 1.00 0.00 C ATOM 276 NZ LYS A 22 8.843 11.845 -5.650 1.00 0.00 N ATOM 0 H LYS A 22 7.651 8.257 0.583 1.00 0.00 H new ATOM 0 HA LYS A 22 7.291 6.852 -1.797 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.960 9.341 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.691 9.530 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.296 8.369 -3.795 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.625 8.836 -3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.139 11.151 -3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.836 10.870 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.982 9.738 -5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.364 10.336 -5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.034 11.832 -6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.161 12.600 -5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.729 12.021 -5.135 1.00 0.00 H new ATOM 290 N ILE A 23 10.413 7.203 -0.894 1.00 0.00 N ATOM 291 CA ILE A 23 11.779 6.784 -1.186 1.00 0.00 C ATOM 292 C ILE A 23 12.000 5.326 -0.800 1.00 0.00 C ATOM 293 O ILE A 23 12.851 4.645 -1.372 1.00 0.00 O ATOM 294 CB ILE A 23 12.807 7.661 -0.447 1.00 0.00 C ATOM 295 CG1 ILE A 23 12.877 7.267 1.030 1.00 0.00 C ATOM 296 CG2 ILE A 23 12.449 9.133 -0.592 1.00 0.00 C ATOM 297 CD1 ILE A 23 13.929 6.222 1.327 1.00 0.00 C ATOM 0 H ILE A 23 10.295 7.654 0.013 1.00 0.00 H new ATOM 0 HA ILE A 23 11.922 6.899 -2.260 1.00 0.00 H new ATOM 0 HB ILE A 23 13.788 7.500 -0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.082 8.157 1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.903 6.890 1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.185 9.740 -0.064 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.445 9.404 -1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.461 9.311 -0.168 1.00 0.00 H new ATOM 0 HD11 ILE A 23 13.922 5.991 2.392 1.00 0.00 H new ATOM 0 HD12 ILE A 23 13.714 5.317 0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.910 6.603 1.045 1.00 0.00 H new ATOM 309 N GLN A 24 11.228 4.853 0.173 1.00 0.00 N ATOM 310 CA GLN A 24 11.340 3.474 0.635 1.00 0.00 C ATOM 311 C GLN A 24 10.418 2.557 -0.163 1.00 0.00 C ATOM 312 O GLN A 24 10.053 1.475 0.297 1.00 0.00 O ATOM 313 CB GLN A 24 11.004 3.384 2.124 1.00 0.00 C ATOM 314 CG GLN A 24 11.955 4.171 3.011 1.00 0.00 C ATOM 315 CD GLN A 24 12.110 3.558 4.389 1.00 0.00 C ATOM 316 OE1 GLN A 24 11.155 3.492 5.163 1.00 0.00 O ATOM 317 NE2 GLN A 24 13.319 3.106 4.703 1.00 0.00 N ATOM 0 H GLN A 24 10.519 5.404 0.657 1.00 0.00 H new ATOM 0 HA GLN A 24 12.369 3.148 0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.989 3.748 2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.018 2.338 2.429 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.932 4.227 2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.590 5.193 3.111 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.082 3.181 4.030 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.484 2.684 5.617 1.00 0.00 H new ATOM 326 N VAL A 25 10.046 2.996 -1.361 1.00 0.00 N ATOM 327 CA VAL A 25 9.168 2.215 -2.223 1.00 0.00 C ATOM 328 C VAL A 25 9.958 1.188 -3.027 1.00 0.00 C ATOM 329 O VAL A 25 9.636 0.001 -3.021 1.00 0.00 O ATOM 330 CB VAL A 25 8.385 3.118 -3.194 1.00 0.00 C ATOM 331 CG1 VAL A 25 7.643 2.280 -4.223 1.00 0.00 C ATOM 332 CG2 VAL A 25 7.421 4.013 -2.429 1.00 0.00 C ATOM 0 H VAL A 25 10.339 3.889 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 25 8.463 1.698 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 25 9.095 3.754 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.096 2.936 -4.900 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.358 1.686 -4.792 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.943 1.617 -3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.876 4.644 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.715 3.396 -1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.980 4.641 -1.735 1.00 0.00 H new ATOM 342 N GLU A 26 10.994 1.655 -3.716 1.00 0.00 N ATOM 343 CA GLU A 26 11.830 0.777 -4.526 1.00 0.00 C ATOM 344 C GLU A 26 12.255 -0.454 -3.730 1.00 0.00 C ATOM 345 O GLU A 26 12.135 -1.585 -4.203 1.00 0.00 O ATOM 346 CB GLU A 26 13.067 1.528 -5.022 1.00 0.00 C ATOM 347 CG GLU A 26 13.767 0.847 -6.186 1.00 0.00 C ATOM 348 CD GLU A 26 12.833 0.569 -7.347 1.00 0.00 C ATOM 349 OE1 GLU A 26 12.371 1.541 -7.982 1.00 0.00 O ATOM 350 OE2 GLU A 26 12.563 -0.619 -7.621 1.00 0.00 O ATOM 0 H GLU A 26 11.274 2.636 -3.730 1.00 0.00 H new ATOM 0 HA GLU A 26 11.244 0.450 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.774 2.534 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.772 1.635 -4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.589 1.475 -6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.204 -0.091 -5.844 1.00 0.00 H new ATOM 357 N LYS A 27 12.753 -0.226 -2.520 1.00 0.00 N ATOM 358 CA LYS A 27 13.196 -1.315 -1.657 1.00 0.00 C ATOM 359 C LYS A 27 12.022 -2.201 -1.252 1.00 0.00 C ATOM 360 O LYS A 27 11.990 -3.390 -1.571 1.00 0.00 O ATOM 361 CB LYS A 27 13.881 -0.756 -0.407 1.00 0.00 C ATOM 362 CG LYS A 27 14.738 -1.775 0.324 1.00 0.00 C ATOM 363 CD LYS A 27 16.113 -1.905 -0.310 1.00 0.00 C ATOM 364 CE LYS A 27 17.071 -2.670 0.590 1.00 0.00 C ATOM 365 NZ LYS A 27 17.719 -1.781 1.594 1.00 0.00 N ATOM 0 H LYS A 27 12.860 0.704 -2.114 1.00 0.00 H new ATOM 0 HA LYS A 27 13.910 -1.920 -2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.504 0.092 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.120 -0.377 0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.844 -1.480 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.239 -2.744 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.026 -2.416 -1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.517 -0.913 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.530 -3.464 1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.837 -3.149 -0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.364 -2.340 2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.256 -1.038 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.990 -1.344 2.192 1.00 0.00 H new ATOM 379 N HIS A 28 11.058 -1.614 -0.550 1.00 0.00 N ATOM 380 CA HIS A 28 9.881 -2.350 -0.104 1.00 0.00 C ATOM 381 C HIS A 28 9.342 -3.241 -1.220 1.00 0.00 C ATOM 382 O HIS A 28 9.229 -4.456 -1.057 1.00 0.00 O ATOM 383 CB HIS A 28 8.793 -1.381 0.360 1.00 0.00 C ATOM 384 CG HIS A 28 7.620 -2.059 1.000 1.00 0.00 C ATOM 385 ND1 HIS A 28 7.543 -2.310 2.354 1.00 0.00 N ATOM 386 CD2 HIS A 28 6.473 -2.537 0.464 1.00 0.00 C ATOM 387 CE1 HIS A 28 6.400 -2.915 2.623 1.00 0.00 C ATOM 388 NE2 HIS A 28 5.732 -3.064 1.493 1.00 0.00 N ATOM 0 H HIS A 28 11.069 -0.631 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 28 10.175 -2.983 0.733 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.225 -0.675 1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.445 -0.802 -0.495 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.193 -2.509 -0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.068 -3.234 3.600 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.815 -3.500 1.400 1.00 0.00 H new ATOM 396 N VAL A 29 9.012 -2.629 -2.352 1.00 0.00 N ATOM 397 CA VAL A 29 8.486 -3.367 -3.495 1.00 0.00 C ATOM 398 C VAL A 29 9.315 -4.616 -3.771 1.00 0.00 C ATOM 399 O VAL A 29 8.774 -5.674 -4.093 1.00 0.00 O ATOM 400 CB VAL A 29 8.457 -2.493 -4.762 1.00 0.00 C ATOM 401 CG1 VAL A 29 8.030 -3.315 -5.969 1.00 0.00 C ATOM 402 CG2 VAL A 29 7.534 -1.300 -4.566 1.00 0.00 C ATOM 0 H VAL A 29 9.099 -1.624 -2.503 1.00 0.00 H new ATOM 0 HA VAL A 29 7.467 -3.660 -3.241 1.00 0.00 H new ATOM 0 HB VAL A 29 9.464 -2.118 -4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.015 -2.680 -6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.735 -4.133 -6.120 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.033 -3.722 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.526 -0.693 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.524 -1.652 -4.356 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.890 -0.698 -3.730 1.00 0.00 H new ATOM 412 N SER A 30 10.631 -4.487 -3.641 1.00 0.00 N ATOM 413 CA SER A 30 11.536 -5.605 -3.880 1.00 0.00 C ATOM 414 C SER A 30 11.160 -6.803 -3.013 1.00 0.00 C ATOM 415 O SER A 30 11.076 -7.931 -3.497 1.00 0.00 O ATOM 416 CB SER A 30 12.981 -5.189 -3.595 1.00 0.00 C ATOM 417 OG SER A 30 13.896 -6.012 -4.298 1.00 0.00 O ATOM 0 H SER A 30 11.095 -3.619 -3.371 1.00 0.00 H new ATOM 0 HA SER A 30 11.448 -5.894 -4.927 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.127 -4.148 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.177 -5.253 -2.525 1.00 0.00 H new ATOM 0 HG SER A 30 14.812 -5.725 -4.101 1.00 0.00 H new ATOM 423 N ASN A 31 10.935 -6.549 -1.728 1.00 0.00 N ATOM 424 CA ASN A 31 10.568 -7.605 -0.792 1.00 0.00 C ATOM 425 C ASN A 31 9.099 -7.987 -0.951 1.00 0.00 C ATOM 426 O ASN A 31 8.769 -9.154 -1.161 1.00 0.00 O ATOM 427 CB ASN A 31 10.838 -7.158 0.646 1.00 0.00 C ATOM 428 CG ASN A 31 12.236 -6.598 0.825 1.00 0.00 C ATOM 429 OD1 ASN A 31 12.418 -5.390 0.977 1.00 0.00 O ATOM 430 ND2 ASN A 31 13.232 -7.477 0.806 1.00 0.00 N ATOM 0 H ASN A 31 11.000 -5.620 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 31 11.179 -8.480 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.107 -6.401 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.700 -8.004 1.319 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.195 -7.160 0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.034 -8.469 0.677 1.00 0.00 H new ATOM 437 N CYS A 32 8.222 -6.994 -0.849 1.00 0.00 N ATOM 438 CA CYS A 32 6.788 -7.224 -0.981 1.00 0.00 C ATOM 439 C CYS A 32 6.417 -7.525 -2.430 1.00 0.00 C ATOM 440 O CYS A 32 6.372 -6.626 -3.270 1.00 0.00 O ATOM 441 CB CYS A 32 6.007 -6.005 -0.486 1.00 0.00 C ATOM 442 SG CYS A 32 4.368 -6.401 0.202 1.00 0.00 S ATOM 0 H CYS A 32 8.479 -6.022 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 32 6.526 -8.088 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.596 -5.495 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.883 -5.306 -1.313 1.00 0.00 H new ATOM 0 HG CYS A 32 3.671 -5.310 0.317 1.00 0.00 H new ATOM 447 N ARG A 33 6.151 -8.796 -2.715 1.00 0.00 N ATOM 448 CA ARG A 33 5.785 -9.216 -4.062 1.00 0.00 C ATOM 449 C ARG A 33 4.326 -8.879 -4.359 1.00 0.00 C ATOM 450 O ARG A 33 3.985 -8.481 -5.472 1.00 0.00 O ATOM 451 CB ARG A 33 6.016 -10.719 -4.231 1.00 0.00 C ATOM 452 CG ARG A 33 7.476 -11.092 -4.429 1.00 0.00 C ATOM 453 CD ARG A 33 7.998 -10.603 -5.771 1.00 0.00 C ATOM 454 NE ARG A 33 9.173 -11.354 -6.208 1.00 0.00 N ATOM 455 CZ ARG A 33 9.111 -12.563 -6.754 1.00 0.00 C ATOM 456 NH1 ARG A 33 7.938 -13.155 -6.930 1.00 0.00 N ATOM 457 NH2 ARG A 33 10.224 -13.182 -7.126 1.00 0.00 N ATOM 0 H ARG A 33 6.182 -9.552 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 33 6.416 -8.676 -4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.633 -11.238 -3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.440 -11.073 -5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.075 -10.662 -3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.588 -12.174 -4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.211 -10.692 -6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.250 -9.545 -5.698 1.00 0.00 H new ATOM 0 HE ARG A 33 10.091 -10.926 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.080 -12.682 -6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.893 -14.084 -7.350 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.128 -12.729 -6.993 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.175 -14.111 -7.545 1.00 0.00 H new ATOM 471 N ASN A 34 3.471 -9.041 -3.355 1.00 0.00 N ATOM 472 CA ASN A 34 2.049 -8.755 -3.509 1.00 0.00 C ATOM 473 C ASN A 34 1.810 -7.257 -3.668 1.00 0.00 C ATOM 474 O ASN A 34 0.780 -6.835 -4.196 1.00 0.00 O ATOM 475 CB ASN A 34 1.268 -9.282 -2.303 1.00 0.00 C ATOM 476 CG ASN A 34 1.808 -10.606 -1.798 1.00 0.00 C ATOM 477 OD1 ASN A 34 1.320 -11.672 -2.173 1.00 0.00 O ATOM 478 ND2 ASN A 34 2.822 -10.542 -0.942 1.00 0.00 N ATOM 0 H ASN A 34 3.737 -9.369 -2.427 1.00 0.00 H new ATOM 0 HA ASN A 34 1.698 -9.259 -4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.306 -8.547 -1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.220 -9.401 -2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.228 -11.399 -0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.194 -9.635 -0.659 1.00 0.00 H new ATOM 485 N CYS A 35 2.767 -6.458 -3.209 1.00 0.00 N ATOM 486 CA CYS A 35 2.661 -5.006 -3.300 1.00 0.00 C ATOM 487 C CYS A 35 2.446 -4.567 -4.745 1.00 0.00 C ATOM 488 O CYS A 35 3.378 -4.564 -5.548 1.00 0.00 O ATOM 489 CB CYS A 35 3.920 -4.346 -2.736 1.00 0.00 C ATOM 490 SG CYS A 35 4.068 -2.587 -3.126 1.00 0.00 S ATOM 0 H CYS A 35 3.625 -6.791 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 35 1.800 -4.691 -2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.928 -4.469 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.795 -4.868 -3.123 1.00 0.00 H new ATOM 0 HG CYS A 35 5.163 -2.118 -2.605 1.00 0.00 H new ATOM 496 N GLU A 36 1.210 -4.198 -5.068 1.00 0.00 N ATOM 497 CA GLU A 36 0.873 -3.759 -6.417 1.00 0.00 C ATOM 498 C GLU A 36 0.277 -2.354 -6.399 1.00 0.00 C ATOM 499 O GLU A 36 0.660 -1.496 -7.194 1.00 0.00 O ATOM 500 CB GLU A 36 -0.113 -4.735 -7.063 1.00 0.00 C ATOM 501 CG GLU A 36 0.528 -6.035 -7.519 1.00 0.00 C ATOM 502 CD GLU A 36 1.214 -5.906 -8.866 1.00 0.00 C ATOM 503 OE1 GLU A 36 0.504 -5.749 -9.881 1.00 0.00 O ATOM 504 OE2 GLU A 36 2.461 -5.962 -8.904 1.00 0.00 O ATOM 0 H GLU A 36 0.427 -4.194 -4.415 1.00 0.00 H new ATOM 0 HA GLU A 36 1.791 -3.738 -7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.907 -4.961 -6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.582 -4.251 -7.920 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.256 -6.358 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.235 -6.811 -7.577 1.00 0.00 H new ATOM 511 N CYS A 37 -0.663 -2.129 -5.488 1.00 0.00 N ATOM 512 CA CYS A 37 -1.314 -0.829 -5.366 1.00 0.00 C ATOM 513 C CYS A 37 -0.827 -0.091 -4.123 1.00 0.00 C ATOM 514 O CYS A 37 -0.608 -0.698 -3.074 1.00 0.00 O ATOM 515 CB CYS A 37 -2.833 -0.999 -5.311 1.00 0.00 C ATOM 516 SG CYS A 37 -3.433 -1.786 -3.798 1.00 0.00 S ATOM 0 H CYS A 37 -0.992 -2.829 -4.823 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.054 -0.236 -6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.301 -0.020 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.153 -1.592 -6.168 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.517 -1.713 -2.878 1.00 0.00 H new ATOM 522 N LEU A 38 -0.659 1.220 -4.248 1.00 0.00 N ATOM 523 CA LEU A 38 -0.197 2.042 -3.135 1.00 0.00 C ATOM 524 C LEU A 38 -1.034 3.311 -3.010 1.00 0.00 C ATOM 525 O LEU A 38 -0.957 4.203 -3.854 1.00 0.00 O ATOM 526 CB LEU A 38 1.277 2.406 -3.322 1.00 0.00 C ATOM 527 CG LEU A 38 2.273 1.250 -3.220 1.00 0.00 C ATOM 528 CD1 LEU A 38 3.570 1.597 -3.934 1.00 0.00 C ATOM 529 CD2 LEU A 38 2.540 0.904 -1.762 1.00 0.00 C ATOM 0 H LEU A 38 -0.836 1.737 -5.109 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.309 1.464 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.394 2.874 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.543 3.155 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 38 1.838 0.377 -3.706 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.266 0.762 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.365 1.794 -4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.010 2.484 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.251 0.079 -1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.954 1.774 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.607 0.611 -1.281 1.00 0.00 H new ATOM 541 N SER A 39 -1.831 3.385 -1.949 1.00 0.00 N ATOM 542 CA SER A 39 -2.684 4.544 -1.714 1.00 0.00 C ATOM 543 C SER A 39 -2.019 5.521 -0.749 1.00 0.00 C ATOM 544 O SER A 39 -1.653 5.156 0.369 1.00 0.00 O ATOM 545 CB SER A 39 -4.039 4.103 -1.157 1.00 0.00 C ATOM 546 OG SER A 39 -4.815 5.219 -0.757 1.00 0.00 O ATOM 0 H SER A 39 -1.904 2.656 -1.239 1.00 0.00 H new ATOM 0 HA SER A 39 -2.838 5.049 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.579 3.534 -1.914 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.887 3.439 -0.306 1.00 0.00 H new ATOM 0 HG SER A 39 -5.676 4.910 -0.406 1.00 0.00 H new ATOM 552 N CYS A 40 -1.866 6.766 -1.189 1.00 0.00 N ATOM 553 CA CYS A 40 -1.245 7.797 -0.367 1.00 0.00 C ATOM 554 C CYS A 40 -2.050 8.035 0.907 1.00 0.00 C ATOM 555 O CYS A 40 -3.273 7.898 0.914 1.00 0.00 O ATOM 556 CB CYS A 40 -1.120 9.102 -1.157 1.00 0.00 C ATOM 557 SG CYS A 40 -0.479 10.502 -0.184 1.00 0.00 S ATOM 0 H CYS A 40 -2.164 7.085 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.249 7.453 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.463 8.936 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.099 9.368 -1.555 1.00 0.00 H new ATOM 0 HG CYS A 40 0.024 11.393 -0.986 1.00 0.00 H new ATOM 562 N ILE A 41 -1.355 8.393 1.981 1.00 0.00 N ATOM 563 CA ILE A 41 -2.005 8.652 3.260 1.00 0.00 C ATOM 564 C ILE A 41 -2.016 10.143 3.579 1.00 0.00 C ATOM 565 O ILE A 41 -2.919 10.637 4.255 1.00 0.00 O ATOM 566 CB ILE A 41 -1.308 7.898 4.408 1.00 0.00 C ATOM 567 CG1 ILE A 41 0.163 8.309 4.499 1.00 0.00 C ATOM 568 CG2 ILE A 41 -1.432 6.395 4.207 1.00 0.00 C ATOM 569 CD1 ILE A 41 0.842 7.849 5.770 1.00 0.00 C ATOM 0 H ILE A 41 -0.342 8.510 1.991 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.031 8.294 3.171 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.798 8.161 5.345 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.699 7.901 3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.233 9.395 4.432 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.934 5.876 5.026 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.486 6.116 4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.965 6.114 3.263 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.882 8.176 5.766 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.330 8.278 6.632 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.804 6.761 5.830 1.00 0.00 H new ATOM 581 N ASP A 42 -1.009 10.856 3.086 1.00 0.00 N ATOM 582 CA ASP A 42 -0.904 12.292 3.316 1.00 0.00 C ATOM 583 C ASP A 42 -2.180 13.006 2.881 1.00 0.00 C ATOM 584 O ASP A 42 -2.758 13.784 3.640 1.00 0.00 O ATOM 585 CB ASP A 42 0.298 12.864 2.563 1.00 0.00 C ATOM 586 CG ASP A 42 1.606 12.615 3.287 1.00 0.00 C ATOM 587 OD1 ASP A 42 1.655 11.689 4.125 1.00 0.00 O ATOM 588 OD2 ASP A 42 2.582 13.345 3.016 1.00 0.00 O ATOM 0 H ASP A 42 -0.254 10.463 2.524 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.764 12.455 4.385 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.346 12.419 1.569 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.160 13.937 2.426 1.00 0.00 H new ATOM 593 N CYS A 43 -2.613 12.738 1.653 1.00 0.00 N ATOM 594 CA CYS A 43 -3.819 13.356 1.115 1.00 0.00 C ATOM 595 C CYS A 43 -4.957 12.343 1.031 1.00 0.00 C ATOM 596 O CYS A 43 -6.095 12.641 1.393 1.00 0.00 O ATOM 597 CB CYS A 43 -3.541 13.943 -0.270 1.00 0.00 C ATOM 598 SG CYS A 43 -2.892 12.739 -1.472 1.00 0.00 S ATOM 0 H CYS A 43 -2.146 12.097 1.012 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.119 14.158 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.463 14.371 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.827 14.761 -0.170 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.001 11.988 -0.896 1.00 0.00 H new ATOM 603 N GLY A 44 -4.642 11.144 0.551 1.00 0.00 N ATOM 604 CA GLY A 44 -5.648 10.106 0.428 1.00 0.00 C ATOM 605 C GLY A 44 -6.054 9.859 -1.011 1.00 0.00 C ATOM 606 O GLY A 44 -6.976 10.495 -1.522 1.00 0.00 O ATOM 0 H GLY A 44 -3.707 10.873 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.265 9.181 0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.528 10.387 1.007 1.00 0.00 H new ATOM 610 N LYS A 45 -5.363 8.934 -1.669 1.00 0.00 N ATOM 611 CA LYS A 45 -5.656 8.604 -3.059 1.00 0.00 C ATOM 612 C LYS A 45 -5.001 7.284 -3.453 1.00 0.00 C ATOM 613 O LYS A 45 -3.806 7.084 -3.237 1.00 0.00 O ATOM 614 CB LYS A 45 -5.170 9.723 -3.983 1.00 0.00 C ATOM 615 CG LYS A 45 -5.996 9.866 -5.250 1.00 0.00 C ATOM 616 CD LYS A 45 -5.523 8.913 -6.334 1.00 0.00 C ATOM 617 CE LYS A 45 -6.488 8.884 -7.510 1.00 0.00 C ATOM 618 NZ LYS A 45 -5.989 8.020 -8.615 1.00 0.00 N ATOM 0 H LYS A 45 -4.596 8.399 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.736 8.499 -3.163 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.189 10.667 -3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.132 9.533 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.045 9.672 -5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.933 10.892 -5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.535 9.216 -6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.422 7.910 -5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.459 8.520 -7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.639 9.898 -7.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.788 7.723 -9.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.307 8.553 -9.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.523 7.180 -8.216 1.00 0.00 H new ATOM 632 N ASP A 46 -5.791 6.388 -4.035 1.00 0.00 N ATOM 633 CA ASP A 46 -5.287 5.088 -4.462 1.00 0.00 C ATOM 634 C ASP A 46 -4.502 5.211 -5.765 1.00 0.00 C ATOM 635 O ASP A 46 -4.920 5.907 -6.690 1.00 0.00 O ATOM 636 CB ASP A 46 -6.443 4.102 -4.640 1.00 0.00 C ATOM 637 CG ASP A 46 -7.508 4.261 -3.573 1.00 0.00 C ATOM 638 OD1 ASP A 46 -7.364 3.648 -2.494 1.00 0.00 O ATOM 639 OD2 ASP A 46 -8.486 4.998 -3.816 1.00 0.00 O ATOM 0 H ASP A 46 -6.782 6.538 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.617 4.714 -3.688 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.892 4.247 -5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -6.056 3.084 -4.614 1.00 0.00 H new ATOM 644 N PHE A 47 -3.362 4.531 -5.829 1.00 0.00 N ATOM 645 CA PHE A 47 -2.517 4.566 -7.017 1.00 0.00 C ATOM 646 C PHE A 47 -2.104 3.157 -7.431 1.00 0.00 C ATOM 647 O PHE A 47 -1.233 2.546 -6.811 1.00 0.00 O ATOM 648 CB PHE A 47 -1.274 5.419 -6.759 1.00 0.00 C ATOM 649 CG PHE A 47 -1.588 6.846 -6.408 1.00 0.00 C ATOM 650 CD1 PHE A 47 -1.886 7.767 -7.399 1.00 0.00 C ATOM 651 CD2 PHE A 47 -1.584 7.265 -5.087 1.00 0.00 C ATOM 652 CE1 PHE A 47 -2.176 9.080 -7.079 1.00 0.00 C ATOM 653 CE2 PHE A 47 -1.874 8.576 -4.762 1.00 0.00 C ATOM 654 CZ PHE A 47 -2.169 9.485 -5.759 1.00 0.00 C ATOM 0 H PHE A 47 -3.002 3.949 -5.072 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.092 5.011 -7.829 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.698 4.972 -5.948 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.641 5.402 -7.646 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.892 7.456 -8.433 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.352 6.559 -4.303 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.408 9.788 -7.861 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.870 8.890 -3.729 1.00 0.00 H new ATOM 0 HZ PHE A 47 -2.394 10.511 -5.507 1.00 0.00 H new ATOM 664 N TRP A 48 -2.735 2.647 -8.483 1.00 0.00 N ATOM 665 CA TRP A 48 -2.433 1.310 -8.981 1.00 0.00 C ATOM 666 C TRP A 48 -1.303 1.351 -10.003 1.00 0.00 C ATOM 667 O TRP A 48 -1.007 2.401 -10.573 1.00 0.00 O ATOM 668 CB TRP A 48 -3.681 0.683 -9.606 1.00 0.00 C ATOM 669 CG TRP A 48 -4.777 0.427 -8.616 1.00 0.00 C ATOM 670 CD1 TRP A 48 -5.691 1.330 -8.155 1.00 0.00 C ATOM 671 CD2 TRP A 48 -5.071 -0.813 -7.965 1.00 0.00 C ATOM 672 NE1 TRP A 48 -6.537 0.726 -7.256 1.00 0.00 N ATOM 673 CE2 TRP A 48 -6.178 -0.589 -7.123 1.00 0.00 C ATOM 674 CE3 TRP A 48 -4.509 -2.092 -8.013 1.00 0.00 C ATOM 675 CZ2 TRP A 48 -6.730 -1.597 -6.336 1.00 0.00 C ATOM 676 CZ3 TRP A 48 -5.058 -3.090 -7.231 1.00 0.00 C ATOM 677 CH2 TRP A 48 -6.159 -2.839 -6.402 1.00 0.00 C ATOM 0 H TRP A 48 -3.459 3.139 -9.007 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.111 0.699 -8.137 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.056 1.341 -10.390 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.406 -0.257 -10.084 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.742 2.367 -8.453 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -7.307 1.183 -6.767 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -3.661 -2.296 -8.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -7.579 -1.405 -5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.631 -4.081 -7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -6.565 -3.641 -5.803 1.00 0.00 H new ATOM 688 N GLY A 49 -0.674 0.202 -10.231 1.00 0.00 N ATOM 689 CA GLY A 49 0.417 0.130 -11.185 1.00 0.00 C ATOM 690 C GLY A 49 1.476 1.186 -10.936 1.00 0.00 C ATOM 691 O GLY A 49 1.791 1.500 -9.789 1.00 0.00 O ATOM 0 H GLY A 49 -0.901 -0.680 -9.772 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.875 -0.858 -11.135 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.022 0.247 -12.194 1.00 0.00 H new ATOM 695 N ASP A 50 2.027 1.734 -12.014 1.00 0.00 N ATOM 696 CA ASP A 50 3.058 2.760 -11.907 1.00 0.00 C ATOM 697 C ASP A 50 2.433 4.144 -11.761 1.00 0.00 C ATOM 698 O ASP A 50 2.810 5.084 -12.462 1.00 0.00 O ATOM 699 CB ASP A 50 3.971 2.726 -13.133 1.00 0.00 C ATOM 700 CG ASP A 50 3.343 3.394 -14.341 1.00 0.00 C ATOM 701 OD1 ASP A 50 2.332 2.868 -14.851 1.00 0.00 O ATOM 702 OD2 ASP A 50 3.864 4.442 -14.777 1.00 0.00 O ATOM 0 H ASP A 50 1.777 1.485 -12.971 1.00 0.00 H new ATOM 0 HA ASP A 50 3.651 2.553 -11.017 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.912 3.222 -12.895 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.209 1.691 -13.377 1.00 0.00 H new ATOM 707 N ASP A 51 1.476 4.262 -10.847 1.00 0.00 N ATOM 708 CA ASP A 51 0.799 5.532 -10.609 1.00 0.00 C ATOM 709 C ASP A 51 1.483 6.311 -9.490 1.00 0.00 C ATOM 710 O ASP A 51 1.856 7.471 -9.666 1.00 0.00 O ATOM 711 CB ASP A 51 -0.670 5.292 -10.256 1.00 0.00 C ATOM 712 CG ASP A 51 -1.522 5.019 -11.480 1.00 0.00 C ATOM 713 OD1 ASP A 51 -0.992 4.451 -12.458 1.00 0.00 O ATOM 714 OD2 ASP A 51 -2.719 5.373 -11.460 1.00 0.00 O ATOM 0 H ASP A 51 1.152 3.494 -10.259 1.00 0.00 H new ATOM 0 HA ASP A 51 0.854 6.122 -11.524 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.743 4.448 -9.571 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.062 6.163 -9.731 1.00 0.00 H new ATOM 719 N TYR A 52 1.643 5.667 -8.339 1.00 0.00 N ATOM 720 CA TYR A 52 2.278 6.300 -7.190 1.00 0.00 C ATOM 721 C TYR A 52 3.392 7.243 -7.635 1.00 0.00 C ATOM 722 O TYR A 52 3.613 8.292 -7.030 1.00 0.00 O ATOM 723 CB TYR A 52 2.841 5.239 -6.243 1.00 0.00 C ATOM 724 CG TYR A 52 4.116 4.598 -6.741 1.00 0.00 C ATOM 725 CD1 TYR A 52 4.118 3.800 -7.878 1.00 0.00 C ATOM 726 CD2 TYR A 52 5.320 4.790 -6.073 1.00 0.00 C ATOM 727 CE1 TYR A 52 5.281 3.212 -8.336 1.00 0.00 C ATOM 728 CE2 TYR A 52 6.488 4.206 -6.525 1.00 0.00 C ATOM 729 CZ TYR A 52 6.463 3.418 -7.657 1.00 0.00 C ATOM 730 OH TYR A 52 7.624 2.835 -8.109 1.00 0.00 O ATOM 0 H TYR A 52 1.341 4.706 -8.177 1.00 0.00 H new ATOM 0 HA TYR A 52 1.522 6.882 -6.664 1.00 0.00 H new ATOM 0 HB2 TYR A 52 3.029 5.695 -5.271 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.090 4.464 -6.092 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.194 3.636 -8.413 1.00 0.00 H new ATOM 0 HD2 TYR A 52 5.343 5.406 -5.186 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.264 2.594 -9.222 1.00 0.00 H new ATOM 0 HE2 TYR A 52 7.415 4.366 -5.995 1.00 0.00 H new ATOM 0 HH TYR A 52 8.366 3.082 -7.518 1.00 0.00 H new ATOM 740 N LYS A 53 4.092 6.862 -8.698 1.00 0.00 N ATOM 741 CA LYS A 53 5.182 7.672 -9.228 1.00 0.00 C ATOM 742 C LYS A 53 4.678 9.042 -9.668 1.00 0.00 C ATOM 743 O LYS A 53 5.114 10.070 -9.151 1.00 0.00 O ATOM 744 CB LYS A 53 5.848 6.959 -10.407 1.00 0.00 C ATOM 745 CG LYS A 53 6.578 5.686 -10.015 1.00 0.00 C ATOM 746 CD LYS A 53 6.564 4.665 -11.141 1.00 0.00 C ATOM 747 CE LYS A 53 7.768 4.829 -12.056 1.00 0.00 C ATOM 748 NZ LYS A 53 8.930 4.021 -11.593 1.00 0.00 N ATOM 0 H LYS A 53 3.923 5.996 -9.210 1.00 0.00 H new ATOM 0 HA LYS A 53 5.916 7.812 -8.434 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.089 6.718 -11.151 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.554 7.641 -10.881 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.609 5.923 -9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.112 5.257 -9.128 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.559 3.659 -10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.647 4.773 -11.721 1.00 0.00 H new ATOM 0 HE2 LYS A 53 7.498 4.530 -13.069 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.051 5.881 -12.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.730 4.160 -12.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 9.204 4.323 -10.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.668 3.015 -11.576 1.00 0.00 H new ATOM 762 N SER A 54 3.755 9.049 -10.626 1.00 0.00 N ATOM 763 CA SER A 54 3.193 10.294 -11.137 1.00 0.00 C ATOM 764 C SER A 54 2.780 11.214 -9.992 1.00 0.00 C ATOM 765 O SER A 54 2.689 12.430 -10.159 1.00 0.00 O ATOM 766 CB SER A 54 1.988 10.004 -12.033 1.00 0.00 C ATOM 767 OG SER A 54 0.917 9.453 -11.286 1.00 0.00 O ATOM 0 H SER A 54 3.381 8.207 -11.063 1.00 0.00 H new ATOM 0 HA SER A 54 3.961 10.796 -11.725 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.662 10.924 -12.518 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.277 9.312 -12.824 1.00 0.00 H new ATOM 0 HG SER A 54 1.241 8.688 -10.765 1.00 0.00 H new ATOM 773 N HIS A 55 2.530 10.623 -8.827 1.00 0.00 N ATOM 774 CA HIS A 55 2.127 11.388 -7.653 1.00 0.00 C ATOM 775 C HIS A 55 3.338 11.754 -6.800 1.00 0.00 C ATOM 776 O HIS A 55 3.829 10.938 -6.020 1.00 0.00 O ATOM 777 CB HIS A 55 1.123 10.592 -6.819 1.00 0.00 C ATOM 778 CG HIS A 55 0.731 11.271 -5.543 1.00 0.00 C ATOM 779 ND1 HIS A 55 -0.199 12.287 -5.486 1.00 0.00 N ATOM 780 CD2 HIS A 55 1.149 11.074 -4.271 1.00 0.00 C ATOM 781 CE1 HIS A 55 -0.336 12.686 -4.234 1.00 0.00 C ATOM 782 NE2 HIS A 55 0.472 11.966 -3.476 1.00 0.00 N ATOM 0 H HIS A 55 2.600 9.617 -8.672 1.00 0.00 H new ATOM 0 HA HIS A 55 1.655 12.309 -7.995 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.228 10.414 -7.416 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.550 9.617 -6.585 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -0.703 12.671 -6.286 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.879 10.350 -3.942 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -0.996 13.468 -3.889 1.00 0.00 H new ATOM 790 N VAL A 56 3.815 12.985 -6.955 1.00 0.00 N ATOM 791 CA VAL A 56 4.968 13.459 -6.199 1.00 0.00 C ATOM 792 C VAL A 56 4.554 14.483 -5.149 1.00 0.00 C ATOM 793 O VAL A 56 5.199 14.619 -4.109 1.00 0.00 O ATOM 794 CB VAL A 56 6.026 14.088 -7.125 1.00 0.00 C ATOM 795 CG1 VAL A 56 6.453 13.098 -8.198 1.00 0.00 C ATOM 796 CG2 VAL A 56 5.492 15.367 -7.751 1.00 0.00 C ATOM 0 H VAL A 56 3.421 13.672 -7.597 1.00 0.00 H new ATOM 0 HA VAL A 56 5.400 12.590 -5.703 1.00 0.00 H new ATOM 0 HB VAL A 56 6.902 14.341 -6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.201 13.560 -8.843 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.878 12.212 -7.727 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.587 12.812 -8.794 1.00 0.00 H new ATOM 0 HG21 VAL A 56 6.252 15.798 -8.402 1.00 0.00 H new ATOM 0 HG22 VAL A 56 4.600 15.141 -8.335 1.00 0.00 H new ATOM 0 HG23 VAL A 56 5.241 16.079 -6.965 1.00 0.00 H new ATOM 806 N LYS A 57 3.472 15.203 -5.427 1.00 0.00 N ATOM 807 CA LYS A 57 2.969 16.215 -4.506 1.00 0.00 C ATOM 808 C LYS A 57 1.537 15.903 -4.084 1.00 0.00 C ATOM 809 O LYS A 57 0.806 15.211 -4.794 1.00 0.00 O ATOM 810 CB LYS A 57 3.030 17.600 -5.156 1.00 0.00 C ATOM 811 CG LYS A 57 1.973 17.818 -6.224 1.00 0.00 C ATOM 812 CD LYS A 57 2.470 17.391 -7.595 1.00 0.00 C ATOM 813 CE LYS A 57 3.254 18.503 -8.275 1.00 0.00 C ATOM 814 NZ LYS A 57 2.373 19.384 -9.091 1.00 0.00 N ATOM 0 H LYS A 57 2.927 15.104 -6.283 1.00 0.00 H new ATOM 0 HA LYS A 57 3.600 16.208 -3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.916 18.360 -4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 57 4.016 17.741 -5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.075 17.254 -5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.692 18.871 -6.249 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.101 16.508 -7.496 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.622 17.108 -8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.766 19.100 -7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.023 18.067 -8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.945 20.129 -9.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.903 18.819 -9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.655 19.820 -8.478 1.00 0.00 H new ATOM 828 N CYS A 58 1.141 16.418 -2.925 1.00 0.00 N ATOM 829 CA CYS A 58 -0.204 16.195 -2.408 1.00 0.00 C ATOM 830 C CYS A 58 -1.102 17.395 -2.693 1.00 0.00 C ATOM 831 O CYS A 58 -1.821 17.868 -1.812 1.00 0.00 O ATOM 832 CB CYS A 58 -0.156 15.926 -0.903 1.00 0.00 C ATOM 833 SG CYS A 58 0.595 14.327 -0.457 1.00 0.00 S ATOM 0 H CYS A 58 1.733 16.993 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 58 -0.621 15.324 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.405 16.726 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.170 15.962 -0.506 1.00 0.00 H new ATOM 0 HG CYS A 58 0.495 13.506 -1.460 1.00 0.00 H new