USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 252 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.31! USER MOD Single : A 14 GLN : amide:sc= -0.853 K(o=-0.85,f=-3.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -154:sc= -0.0966 (180deg=-0.452) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.87 X(o=-1.9,f=-1.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -1.54! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.966 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -7.957 0.717 -0.345 1.00 0.20 N ATOM 46 CA ASP A 5 -6.899 -0.064 -0.960 1.00 0.25 C ATOM 47 C ASP A 5 -7.221 -0.415 -2.407 1.00 0.23 C ATOM 48 O ASP A 5 -8.278 -0.967 -2.709 1.00 0.26 O ATOM 49 CB ASP A 5 -6.653 -1.341 -0.159 1.00 0.32 C ATOM 50 CG ASP A 5 -7.872 -2.241 -0.114 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.171 -2.888 -1.140 1.00 1.11 O ATOM 52 OD2 ASP A 5 -8.530 -2.296 0.946 1.00 1.24 O ATOM 0 HA ASP A 5 -5.997 0.548 -0.958 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.818 -1.887 -0.599 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.362 -1.078 0.858 1.00 0.32 H new ATOM 57 N TYR A 6 -6.286 -0.096 -3.290 1.00 0.19 N ATOM 58 CA TYR A 6 -6.438 -0.379 -4.713 1.00 0.20 C ATOM 59 C TYR A 6 -6.188 -1.859 -5.011 1.00 0.19 C ATOM 60 O TYR A 6 -6.399 -2.316 -6.134 1.00 0.23 O ATOM 61 CB TYR A 6 -5.475 0.490 -5.527 1.00 0.20 C ATOM 62 CG TYR A 6 -6.171 1.463 -6.453 1.00 0.41 C ATOM 63 CD1 TYR A 6 -7.287 2.175 -6.031 1.00 1.37 C ATOM 64 CD2 TYR A 6 -5.711 1.670 -7.747 1.00 1.24 C ATOM 65 CE1 TYR A 6 -7.925 3.066 -6.873 1.00 1.54 C ATOM 66 CE2 TYR A 6 -6.343 2.560 -8.595 1.00 1.33 C ATOM 67 CZ TYR A 6 -7.450 3.254 -8.153 1.00 0.94 C ATOM 68 OH TYR A 6 -8.082 4.141 -8.995 1.00 1.21 O ATOM 0 H TYR A 6 -5.408 0.362 -3.046 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.463 -0.144 -4.998 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.835 1.047 -4.843 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.825 -0.157 -6.116 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.662 2.030 -5.029 1.00 1.37 H new ATOM 0 HD2 TYR A 6 -4.845 1.127 -8.096 1.00 1.24 H new ATOM 0 HE1 TYR A 6 -8.791 3.612 -6.530 1.00 1.54 H new ATOM 0 HE2 TYR A 6 -5.972 2.711 -9.598 1.00 1.33 H new ATOM 0 HH TYR A 6 -7.621 4.156 -9.860 1.00 1.21 H new ATOM 78 N LEU A 7 -5.735 -2.606 -4.003 1.00 0.18 N ATOM 79 CA LEU A 7 -5.458 -4.030 -4.170 1.00 0.19 C ATOM 80 C LEU A 7 -5.815 -4.802 -2.905 1.00 0.20 C ATOM 81 O LEU A 7 -6.201 -4.206 -1.900 1.00 0.20 O ATOM 82 CB LEU A 7 -3.987 -4.241 -4.529 1.00 0.18 C ATOM 83 CG LEU A 7 -3.683 -4.147 -6.023 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.286 -3.600 -6.250 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.843 -5.505 -6.693 1.00 0.21 C ATOM 0 H LEU A 7 -5.553 -2.248 -3.065 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.076 -4.409 -4.984 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.387 -3.500 -4.001 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.674 -5.221 -4.168 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.398 -3.459 -6.474 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.088 -3.540 -7.320 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.209 -2.605 -5.811 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.556 -4.261 -5.782 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.622 -5.414 -7.756 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.155 -6.218 -6.239 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.867 -5.856 -6.564 1.00 0.21 H new ATOM 97 N PRO A 8 -5.689 -6.141 -2.925 1.00 0.21 N ATOM 98 CA PRO A 8 -5.995 -6.972 -1.776 1.00 0.23 C ATOM 99 C PRO A 8 -4.828 -7.060 -0.809 1.00 0.21 C ATOM 100 O PRO A 8 -3.708 -6.651 -1.116 1.00 0.18 O ATOM 101 CB PRO A 8 -6.310 -8.320 -2.392 1.00 0.26 C ATOM 102 CG PRO A 8 -5.412 -8.391 -3.564 1.00 0.25 C ATOM 103 CD PRO A 8 -5.217 -6.970 -4.057 1.00 0.22 C ATOM 0 HA PRO A 8 -6.815 -6.574 -1.179 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.120 -9.134 -1.692 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.357 -8.391 -2.686 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.457 -8.840 -3.292 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.846 -9.015 -4.346 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.172 -6.768 -4.294 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.792 -6.777 -4.962 1.00 0.22 H new ATOM 111 N LYS A 9 -5.115 -7.581 0.364 1.00 0.23 N ATOM 112 CA LYS A 9 -4.119 -7.725 1.422 1.00 0.23 C ATOM 113 C LYS A 9 -2.871 -8.463 0.938 1.00 0.22 C ATOM 114 O LYS A 9 -1.804 -8.352 1.542 1.00 0.22 O ATOM 115 CB LYS A 9 -4.726 -8.463 2.616 1.00 0.26 C ATOM 116 CG LYS A 9 -6.045 -7.871 3.091 1.00 0.30 C ATOM 117 CD LYS A 9 -5.878 -7.104 4.394 1.00 1.00 C ATOM 118 CE LYS A 9 -6.390 -7.903 5.582 1.00 1.48 C ATOM 119 NZ LYS A 9 -5.726 -7.495 6.851 1.00 2.12 N ATOM 0 H LYS A 9 -6.043 -7.919 0.619 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.815 -6.722 1.723 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.882 -9.507 2.346 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.014 -8.450 3.441 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.443 -7.205 2.325 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.774 -8.669 3.229 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -4.825 -6.863 4.543 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.416 -6.158 4.332 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.467 -7.766 5.675 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -6.218 -8.965 5.407 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -6.102 -8.062 7.637 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -4.701 -7.650 6.772 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -5.911 -6.488 7.031 1.00 2.12 H new ATOM 133 N SER A 10 -3.010 -9.227 -0.140 1.00 0.22 N ATOM 134 CA SER A 10 -1.891 -9.990 -0.681 1.00 0.23 C ATOM 135 C SER A 10 -0.959 -9.123 -1.528 1.00 0.22 C ATOM 136 O SER A 10 0.185 -9.501 -1.778 1.00 0.24 O ATOM 137 CB SER A 10 -2.411 -11.159 -1.519 1.00 0.27 C ATOM 138 OG SER A 10 -1.347 -11.833 -2.169 1.00 1.24 O ATOM 0 H SER A 10 -3.884 -9.334 -0.655 1.00 0.22 H new ATOM 0 HA SER A 10 -1.315 -10.367 0.164 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.951 -11.857 -0.880 1.00 0.27 H new ATOM 0 HB3 SER A 10 -3.120 -10.792 -2.261 1.00 0.27 H new ATOM 0 HG SER A 10 -1.705 -12.577 -2.697 1.00 1.24 H new ATOM 144 N GLU A 11 -1.446 -7.970 -1.983 1.00 0.23 N ATOM 145 CA GLU A 11 -0.638 -7.085 -2.812 1.00 0.26 C ATOM 146 C GLU A 11 -0.038 -5.954 -2.001 1.00 0.26 C ATOM 147 O GLU A 11 1.096 -5.535 -2.234 1.00 0.30 O ATOM 148 CB GLU A 11 -1.514 -6.491 -3.907 1.00 0.31 C ATOM 149 CG GLU A 11 -1.283 -7.087 -5.284 1.00 0.38 C ATOM 150 CD GLU A 11 -0.641 -6.107 -6.246 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.118 -5.231 -5.781 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.897 -6.216 -7.463 1.00 1.31 O ATOM 0 H GLU A 11 -2.389 -7.631 -1.792 1.00 0.23 H new ATOM 0 HA GLU A 11 0.176 -7.671 -3.239 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.560 -6.630 -3.635 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.337 -5.416 -3.955 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.648 -7.968 -5.192 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.235 -7.422 -5.695 1.00 0.38 H new ATOM 159 N CYS A 12 -0.815 -5.453 -1.063 1.00 0.26 N ATOM 160 CA CYS A 12 -0.381 -4.356 -0.227 1.00 0.30 C ATOM 161 C CYS A 12 0.132 -4.871 1.105 1.00 0.24 C ATOM 162 O CYS A 12 -0.628 -5.381 1.927 1.00 0.28 O ATOM 163 CB CYS A 12 -1.536 -3.385 -0.032 1.00 0.46 C ATOM 164 SG CYS A 12 -1.613 -2.079 -1.279 1.00 0.80 S ATOM 0 H CYS A 12 -1.756 -5.791 -0.861 1.00 0.26 H new ATOM 0 HA CYS A 12 0.441 -3.832 -0.715 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.473 -3.942 -0.045 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.451 -2.928 0.954 1.00 0.46 H new ATOM 169 N THR A 13 1.435 -4.744 1.299 1.00 0.22 N ATOM 170 CA THR A 13 2.073 -5.206 2.519 1.00 0.20 C ATOM 171 C THR A 13 2.769 -4.052 3.221 1.00 0.22 C ATOM 172 O THR A 13 3.331 -3.173 2.569 1.00 0.23 O ATOM 173 CB THR A 13 3.082 -6.313 2.184 1.00 0.19 C ATOM 174 OG1 THR A 13 3.896 -5.935 1.091 1.00 0.19 O ATOM 175 CG2 THR A 13 2.422 -7.627 1.816 1.00 0.21 C ATOM 0 H THR A 13 2.073 -4.323 0.624 1.00 0.22 H new ATOM 0 HA THR A 13 1.313 -5.607 3.190 1.00 0.20 H new ATOM 0 HB THR A 13 3.670 -6.451 3.091 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.533 -6.653 0.894 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.188 -8.368 1.590 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.815 -7.976 2.651 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.788 -7.483 0.941 1.00 0.21 H new ATOM 183 N GLN A 14 2.746 -4.057 4.553 1.00 0.29 N ATOM 184 CA GLN A 14 3.400 -3.003 5.324 1.00 0.33 C ATOM 185 C GLN A 14 4.809 -2.779 4.788 1.00 0.28 C ATOM 186 O GLN A 14 5.343 -1.670 4.834 1.00 0.31 O ATOM 187 CB GLN A 14 3.440 -3.373 6.808 1.00 0.42 C ATOM 188 CG GLN A 14 2.092 -3.814 7.359 1.00 0.72 C ATOM 189 CD GLN A 14 0.973 -2.847 7.015 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.816 -1.809 7.658 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.187 -3.183 5.996 1.00 0.77 N ATOM 0 H GLN A 14 2.286 -4.772 5.116 1.00 0.29 H new ATOM 0 HA GLN A 14 2.831 -2.079 5.222 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.164 -4.175 6.955 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.794 -2.515 7.379 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.848 -4.800 6.965 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.162 -3.912 8.442 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.352 -4.053 5.490 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.581 -2.571 5.721 1.00 0.77 H new ATOM 200 N PHE A 15 5.383 -3.846 4.244 1.00 0.25 N ATOM 201 CA PHE A 15 6.705 -3.800 3.649 1.00 0.26 C ATOM 202 C PHE A 15 6.740 -2.820 2.482 1.00 0.22 C ATOM 203 O PHE A 15 7.710 -2.085 2.302 1.00 0.24 O ATOM 204 CB PHE A 15 7.097 -5.200 3.177 1.00 0.29 C ATOM 205 CG PHE A 15 8.050 -5.900 4.100 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.400 -5.591 4.074 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.602 -6.861 4.991 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.287 -6.227 4.919 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.485 -7.502 5.840 1.00 1.29 C ATOM 210 CZ PHE A 15 9.830 -7.184 5.804 1.00 0.52 C ATOM 0 H PHE A 15 4.942 -4.765 4.205 1.00 0.25 H new ATOM 0 HA PHE A 15 7.418 -3.456 4.398 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.196 -5.804 3.072 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.549 -5.128 2.188 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.763 -4.843 3.384 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.552 -7.112 5.023 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.337 -5.977 4.888 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.125 -8.250 6.530 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.522 -7.683 6.466 1.00 0.52 H new ATOM 220 N ARG A 16 5.673 -2.818 1.691 1.00 0.19 N ATOM 221 CA ARG A 16 5.572 -1.932 0.537 1.00 0.20 C ATOM 222 C ARG A 16 5.760 -0.477 0.940 1.00 0.17 C ATOM 223 O ARG A 16 6.514 0.251 0.303 1.00 0.19 O ATOM 224 CB ARG A 16 4.223 -2.122 -0.160 1.00 0.32 C ATOM 225 CG ARG A 16 3.967 -3.548 -0.598 1.00 0.24 C ATOM 226 CD ARG A 16 4.876 -3.954 -1.747 1.00 0.40 C ATOM 227 NE ARG A 16 6.087 -4.622 -1.277 1.00 0.78 N ATOM 228 CZ ARG A 16 6.924 -5.286 -2.071 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.685 -5.374 -3.374 1.00 1.49 N ATOM 230 NH2 ARG A 16 8.002 -5.865 -1.561 1.00 1.39 N ATOM 0 H ARG A 16 4.863 -3.422 1.829 1.00 0.19 H new ATOM 0 HA ARG A 16 6.370 -2.192 -0.159 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.427 -1.809 0.515 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.178 -1.469 -1.031 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.123 -4.221 0.245 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.926 -3.654 -0.902 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.334 -4.618 -2.421 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.150 -3.070 -2.323 1.00 0.40 H new ATOM 0 HE ARG A 16 6.304 -4.577 -0.281 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.856 -4.931 -3.772 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.330 -5.884 -3.977 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.190 -5.802 -0.560 1.00 1.39 H new ATOM 0 HH22 ARG A 16 8.644 -6.374 -2.169 1.00 1.39 H new ATOM 244 N CYS A 17 5.082 -0.052 1.997 1.00 0.24 N ATOM 245 CA CYS A 17 5.202 1.327 2.458 1.00 0.33 C ATOM 246 C CYS A 17 6.577 1.589 3.057 1.00 0.34 C ATOM 247 O CYS A 17 7.036 2.727 3.113 1.00 0.45 O ATOM 248 CB CYS A 17 4.121 1.656 3.478 1.00 0.48 C ATOM 249 SG CYS A 17 2.528 2.130 2.737 1.00 0.58 S ATOM 0 H CYS A 17 4.450 -0.633 2.547 1.00 0.24 H new ATOM 0 HA CYS A 17 5.073 1.974 1.590 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.968 0.790 4.122 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.471 2.469 4.114 1.00 0.48 H new ATOM 254 N ARG A 18 7.227 0.532 3.509 1.00 0.30 N ATOM 255 CA ARG A 18 8.551 0.658 4.104 1.00 0.40 C ATOM 256 C ARG A 18 9.571 1.130 3.099 1.00 0.41 C ATOM 257 O ARG A 18 10.385 2.014 3.365 1.00 0.51 O ATOM 258 CB ARG A 18 9.038 -0.700 4.613 1.00 0.45 C ATOM 259 CG ARG A 18 9.517 -0.678 6.055 1.00 0.60 C ATOM 260 CD ARG A 18 10.739 -1.562 6.251 1.00 1.08 C ATOM 261 NE ARG A 18 11.857 -1.144 5.408 1.00 1.48 N ATOM 262 CZ ARG A 18 13.105 -1.578 5.564 1.00 2.14 C ATOM 263 NH1 ARG A 18 13.400 -2.441 6.530 1.00 2.62 N ATOM 264 NH2 ARG A 18 14.063 -1.149 4.753 1.00 2.87 N ATOM 0 H ARG A 18 6.864 -0.421 3.477 1.00 0.30 H new ATOM 0 HA ARG A 18 8.457 1.380 4.915 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.229 -1.424 4.520 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.851 -1.047 3.975 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.757 0.345 6.344 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.714 -1.015 6.711 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.043 -1.533 7.297 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.479 -2.596 6.023 1.00 1.08 H new ATOM 0 HE ARG A 18 11.670 -0.481 4.656 1.00 1.48 H new ATOM 0 HH11 ARG A 18 12.668 -2.774 7.157 1.00 2.62 H new ATOM 0 HH12 ARG A 18 14.359 -2.770 6.645 1.00 2.62 H new ATOM 0 HH21 ARG A 18 13.843 -0.486 4.010 1.00 2.87 H new ATOM 0 HH22 ARG A 18 15.020 -1.482 4.873 1.00 2.87 H new ATOM 278 N THR A 19 9.567 0.451 1.979 1.00 0.36 N ATOM 279 CA THR A 19 10.534 0.687 0.937 1.00 0.41 C ATOM 280 C THR A 19 9.923 1.189 -0.377 1.00 0.38 C ATOM 281 O THR A 19 10.568 1.926 -1.122 1.00 0.59 O ATOM 282 CB THR A 19 11.276 -0.628 0.767 1.00 0.48 C ATOM 283 OG1 THR A 19 12.143 -0.605 -0.352 1.00 0.56 O ATOM 284 CG2 THR A 19 10.340 -1.806 0.632 1.00 0.46 C ATOM 0 H THR A 19 8.892 -0.282 1.764 1.00 0.36 H new ATOM 0 HA THR A 19 11.205 1.498 1.221 1.00 0.41 H new ATOM 0 HB THR A 19 11.863 -0.749 1.677 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.603 -1.467 -0.427 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.921 -2.721 0.513 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.721 -1.883 1.526 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.702 -1.666 -0.240 1.00 0.46 H new ATOM 292 N SER A 20 8.693 0.776 -0.670 1.00 0.33 N ATOM 293 CA SER A 20 8.024 1.178 -1.912 1.00 0.32 C ATOM 294 C SER A 20 7.038 2.327 -1.689 1.00 0.28 C ATOM 295 O SER A 20 6.071 2.195 -0.940 1.00 0.42 O ATOM 296 CB SER A 20 7.295 -0.018 -2.527 1.00 0.35 C ATOM 297 OG SER A 20 8.106 -1.180 -2.496 1.00 0.73 O ATOM 0 H SER A 20 8.138 0.166 -0.070 1.00 0.33 H new ATOM 0 HA SER A 20 8.795 1.532 -2.597 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.369 -0.202 -1.983 1.00 0.35 H new ATOM 0 HB3 SER A 20 7.020 0.210 -3.557 1.00 0.35 H new ATOM 0 HG SER A 20 7.617 -1.931 -2.893 1.00 0.73 H new ATOM 303 N MET A 21 7.287 3.453 -2.355 1.00 0.27 N ATOM 304 CA MET A 21 6.423 4.628 -2.238 1.00 0.25 C ATOM 305 C MET A 21 5.161 4.485 -3.091 1.00 0.25 C ATOM 306 O MET A 21 4.079 4.919 -2.696 1.00 0.38 O ATOM 307 CB MET A 21 7.186 5.886 -2.665 1.00 0.35 C ATOM 308 CG MET A 21 7.856 6.619 -1.515 1.00 0.42 C ATOM 309 SD MET A 21 9.423 7.374 -1.992 1.00 0.95 S ATOM 310 CE MET A 21 8.940 9.092 -2.144 1.00 1.66 C ATOM 0 H MET A 21 8.081 3.577 -2.983 1.00 0.27 H new ATOM 0 HA MET A 21 6.122 4.714 -1.194 1.00 0.25 H new ATOM 0 HB2 MET A 21 7.944 5.608 -3.397 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.496 6.566 -3.164 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.184 7.391 -1.141 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.028 5.921 -0.695 1.00 0.42 H new ATOM 0 HE1 MET A 21 9.805 9.689 -2.435 1.00 1.66 H new ATOM 0 HE2 MET A 21 8.163 9.186 -2.902 1.00 1.66 H new ATOM 0 HE3 MET A 21 8.558 9.449 -1.187 1.00 1.66 H new ATOM 320 N LYS A 22 5.317 3.894 -4.270 1.00 0.28 N ATOM 321 CA LYS A 22 4.205 3.709 -5.202 1.00 0.35 C ATOM 322 C LYS A 22 3.028 2.971 -4.561 1.00 0.32 C ATOM 323 O LYS A 22 1.880 3.402 -4.669 1.00 0.47 O ATOM 324 CB LYS A 22 4.690 2.942 -6.436 1.00 0.45 C ATOM 325 CG LYS A 22 3.603 2.678 -7.467 1.00 0.58 C ATOM 326 CD LYS A 22 3.665 3.675 -8.613 1.00 1.33 C ATOM 327 CE LYS A 22 3.192 3.053 -9.917 1.00 1.62 C ATOM 328 NZ LYS A 22 4.108 1.977 -10.386 1.00 2.35 N ATOM 0 H LYS A 22 6.209 3.531 -4.607 1.00 0.28 H new ATOM 0 HA LYS A 22 3.850 4.698 -5.491 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.495 3.505 -6.908 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.112 1.989 -6.116 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.710 1.666 -7.858 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.625 2.733 -6.988 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.048 4.542 -8.377 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.687 4.034 -8.730 1.00 1.33 H new ATOM 0 HE2 LYS A 22 2.191 2.643 -9.781 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.119 3.826 -10.682 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 4.035 1.885 -11.419 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 5.087 2.217 -10.129 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 3.844 1.076 -9.938 1.00 2.35 H new ATOM 342 N TYR A 23 3.316 1.848 -3.917 1.00 0.24 N ATOM 343 CA TYR A 23 2.281 1.030 -3.283 1.00 0.23 C ATOM 344 C TYR A 23 1.535 1.781 -2.186 1.00 0.25 C ATOM 345 O TYR A 23 0.403 1.438 -1.847 1.00 0.33 O ATOM 346 CB TYR A 23 2.909 -0.219 -2.674 1.00 0.25 C ATOM 347 CG TYR A 23 3.234 -1.295 -3.677 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.927 -0.999 -4.841 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.852 -2.607 -3.454 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.232 -1.987 -5.758 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.151 -3.601 -4.361 1.00 1.26 C ATOM 352 CZ TYR A 23 3.842 -3.287 -5.513 1.00 0.36 C ATOM 353 OH TYR A 23 4.143 -4.275 -6.422 1.00 0.44 O ATOM 0 H TYR A 23 4.261 1.478 -3.818 1.00 0.24 H new ATOM 0 HA TYR A 23 1.566 0.766 -4.062 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.823 0.064 -2.152 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.229 -0.627 -1.927 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.233 0.019 -5.034 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.310 -2.856 -2.554 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.772 -1.743 -6.661 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.846 -4.619 -4.171 1.00 1.26 H new ATOM 0 HH TYR A 23 3.798 -5.133 -6.098 1.00 0.44 H new ATOM 363 N ARG A 24 2.188 2.774 -1.609 1.00 0.25 N ATOM 364 CA ARG A 24 1.598 3.541 -0.511 1.00 0.29 C ATOM 365 C ARG A 24 0.546 4.539 -0.985 1.00 0.31 C ATOM 366 O ARG A 24 -0.607 4.489 -0.563 1.00 0.32 O ATOM 367 CB ARG A 24 2.684 4.300 0.259 1.00 0.35 C ATOM 368 CG ARG A 24 4.063 3.671 0.177 1.00 0.36 C ATOM 369 CD ARG A 24 5.038 4.345 1.128 1.00 0.31 C ATOM 370 NE ARG A 24 6.399 3.838 0.966 1.00 0.36 N ATOM 371 CZ ARG A 24 7.493 4.554 1.219 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.396 5.806 1.653 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.691 4.015 1.044 1.00 0.47 N ATOM 0 H ARG A 24 3.126 3.073 -1.877 1.00 0.25 H new ATOM 0 HA ARG A 24 1.108 2.815 0.137 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.739 5.319 -0.123 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.390 4.368 1.306 1.00 0.35 H new ATOM 0 HG2 ARG A 24 3.995 2.610 0.415 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.438 3.745 -0.844 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.029 5.421 0.954 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.711 4.185 2.156 1.00 0.31 H new ATOM 0 HE ARG A 24 6.518 2.879 0.640 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.478 6.227 1.795 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.240 6.346 1.844 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.774 3.053 0.716 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.530 4.562 1.237 1.00 0.47 H new ATOM 387 N LEU A 25 0.963 5.470 -1.824 1.00 0.32 N ATOM 388 CA LEU A 25 0.070 6.511 -2.315 1.00 0.37 C ATOM 389 C LEU A 25 -0.579 6.153 -3.648 1.00 0.36 C ATOM 390 O LEU A 25 -1.748 6.458 -3.880 1.00 0.39 O ATOM 391 CB LEU A 25 0.855 7.813 -2.461 1.00 0.42 C ATOM 392 CG LEU A 25 1.798 8.151 -1.292 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.222 7.679 0.042 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.178 7.547 -1.521 1.00 0.42 C ATOM 0 H LEU A 25 1.916 5.529 -2.182 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.735 6.622 -1.589 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.444 7.762 -3.377 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.147 8.633 -2.583 1.00 0.42 H new ATOM 0 HG LEU A 25 1.896 9.236 -1.249 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.912 7.933 0.847 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.264 8.168 0.218 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.078 6.599 0.015 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.829 7.798 -0.683 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.092 6.463 -1.602 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.602 7.947 -2.442 1.00 0.42 H new ATOM 406 N ASN A 26 0.196 5.547 -4.532 1.00 0.34 N ATOM 407 CA ASN A 26 -0.291 5.194 -5.859 1.00 0.36 C ATOM 408 C ASN A 26 -1.286 4.033 -5.834 1.00 0.32 C ATOM 409 O ASN A 26 -2.265 4.039 -6.580 1.00 0.38 O ATOM 410 CB ASN A 26 0.893 4.861 -6.757 1.00 0.37 C ATOM 411 CG ASN A 26 0.666 5.279 -8.197 1.00 0.54 C ATOM 412 OD1 ASN A 26 -0.211 4.748 -8.879 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.457 6.237 -8.667 1.00 1.28 N ATOM 0 H ASN A 26 1.167 5.288 -4.356 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.831 6.055 -6.254 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.785 5.357 -6.375 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.083 3.788 -6.719 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.350 6.560 -9.628 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.171 6.649 -8.066 1.00 1.28 H new ATOM 420 N LEU A 27 -1.049 3.043 -4.980 1.00 0.27 N ATOM 421 CA LEU A 27 -1.954 1.898 -4.888 1.00 0.27 C ATOM 422 C LEU A 27 -2.922 2.069 -3.713 1.00 0.25 C ATOM 423 O LEU A 27 -3.797 2.934 -3.758 1.00 0.28 O ATOM 424 CB LEU A 27 -1.166 0.589 -4.772 1.00 0.29 C ATOM 425 CG LEU A 27 -0.762 -0.043 -6.104 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.244 0.832 -6.830 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.197 -1.436 -5.879 1.00 1.05 C ATOM 0 H LEU A 27 -0.249 3.007 -4.348 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.543 1.851 -5.804 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.265 0.776 -4.188 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.765 -0.130 -4.213 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.651 -0.128 -6.729 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.518 0.364 -7.775 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.197 1.810 -7.024 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.134 0.952 -6.213 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.086 -1.873 -6.837 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.680 -1.373 -5.235 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.952 -2.062 -5.403 1.00 1.05 H new ATOM 439 N CYS A 28 -2.774 1.261 -2.662 1.00 0.25 N ATOM 440 CA CYS A 28 -3.651 1.367 -1.509 1.00 0.23 C ATOM 441 C CYS A 28 -3.097 2.371 -0.513 1.00 0.22 C ATOM 442 O CYS A 28 -1.884 2.503 -0.360 1.00 0.22 O ATOM 443 CB CYS A 28 -3.745 0.013 -0.837 1.00 0.25 C ATOM 444 SG CYS A 28 -2.159 -0.507 -0.146 1.00 0.50 S ATOM 0 H CYS A 28 -2.061 0.535 -2.591 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.635 1.699 -1.841 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.491 0.052 -0.044 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.087 -0.728 -1.560 1.00 0.25 H new ATOM 449 N LYS A 29 -3.988 3.048 0.181 1.00 0.24 N ATOM 450 CA LYS A 29 -3.592 4.014 1.186 1.00 0.27 C ATOM 451 C LYS A 29 -3.283 3.337 2.513 1.00 0.27 C ATOM 452 O LYS A 29 -2.194 3.471 3.061 1.00 0.30 O ATOM 453 CB LYS A 29 -4.683 5.068 1.369 1.00 0.33 C ATOM 454 CG LYS A 29 -4.912 5.915 0.127 1.00 0.31 C ATOM 455 CD LYS A 29 -4.468 7.353 0.340 1.00 0.81 C ATOM 456 CE LYS A 29 -3.782 7.913 -0.896 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.432 9.351 -0.734 1.00 1.30 N ATOM 0 H LYS A 29 -4.997 2.947 0.067 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.682 4.504 0.840 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.615 4.573 1.640 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.414 5.719 2.201 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.365 5.486 -0.713 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.969 5.896 -0.137 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.332 7.969 0.588 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.787 7.403 1.189 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.877 7.340 -1.100 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.436 7.794 -1.760 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -2.966 9.694 -1.598 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -4.298 9.902 -0.565 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -2.787 9.462 0.074 1.00 1.30 H new ATOM 471 N LYS A 30 -4.280 2.642 3.043 1.00 0.27 N ATOM 472 CA LYS A 30 -4.156 1.976 4.334 1.00 0.31 C ATOM 473 C LYS A 30 -3.486 0.605 4.268 1.00 0.29 C ATOM 474 O LYS A 30 -2.539 0.341 5.005 1.00 0.31 O ATOM 475 CB LYS A 30 -5.535 1.828 4.972 1.00 0.36 C ATOM 476 CG LYS A 30 -5.509 1.049 6.273 1.00 0.46 C ATOM 477 CD LYS A 30 -5.026 1.913 7.422 1.00 0.57 C ATOM 478 CE LYS A 30 -5.772 1.599 8.709 1.00 1.03 C ATOM 479 NZ LYS A 30 -4.882 1.681 9.900 1.00 1.66 N ATOM 0 H LYS A 30 -5.189 2.524 2.596 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.507 2.611 4.937 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.951 2.818 5.157 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.202 1.328 4.270 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.507 0.672 6.494 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.857 0.182 6.168 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.958 1.756 7.572 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.161 2.965 7.169 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.602 2.296 8.827 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.202 0.599 8.645 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.428 1.460 10.757 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.104 0.998 9.800 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.492 2.642 9.976 1.00 1.66 H new ATOM 493 N THR A 31 -4.019 -0.288 3.441 1.00 0.28 N ATOM 494 CA THR A 31 -3.495 -1.650 3.359 1.00 0.32 C ATOM 495 C THR A 31 -1.974 -1.690 3.236 1.00 0.30 C ATOM 496 O THR A 31 -1.336 -2.642 3.683 1.00 0.37 O ATOM 497 CB THR A 31 -4.132 -2.405 2.200 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.543 -2.419 2.326 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.666 -3.837 2.119 1.00 0.54 C ATOM 0 H THR A 31 -4.807 -0.097 2.822 1.00 0.28 H new ATOM 0 HA THR A 31 -3.757 -2.139 4.297 1.00 0.32 H new ATOM 0 HB THR A 31 -3.827 -1.878 1.296 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.913 -3.147 1.784 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.150 -4.330 1.276 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.585 -3.861 1.981 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.926 -4.357 3.041 1.00 0.54 H new ATOM 507 N CYS A 32 -1.398 -0.665 2.633 1.00 0.24 N ATOM 508 CA CYS A 32 0.060 -0.616 2.468 1.00 0.26 C ATOM 509 C CYS A 32 0.739 -0.247 3.784 1.00 0.24 C ATOM 510 O CYS A 32 1.945 -0.428 3.948 1.00 0.26 O ATOM 511 CB CYS A 32 0.464 0.377 1.369 1.00 0.31 C ATOM 512 SG CYS A 32 2.250 0.736 1.291 1.00 0.89 S ATOM 0 H CYS A 32 -1.900 0.137 2.252 1.00 0.24 H new ATOM 0 HA CYS A 32 0.391 -1.610 2.167 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.144 -0.018 0.405 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.075 1.311 1.526 1.00 0.31 H new ATOM 517 N GLY A 33 -0.051 0.258 4.719 1.00 0.24 N ATOM 518 CA GLY A 33 0.477 0.640 6.017 1.00 0.29 C ATOM 519 C GLY A 33 1.008 2.064 6.050 1.00 0.35 C ATOM 520 O GLY A 33 2.141 2.297 6.471 1.00 0.46 O ATOM 0 H GLY A 33 -1.053 0.412 4.604 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.307 0.534 6.767 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.278 -0.046 6.293 1.00 0.29 H new ATOM 524 N THR A 34 0.188 3.019 5.616 1.00 0.34 N ATOM 525 CA THR A 34 0.590 4.426 5.615 1.00 0.44 C ATOM 526 C THR A 34 -0.570 5.338 6.005 1.00 0.52 C ATOM 527 O THR A 34 -0.370 6.355 6.670 1.00 0.68 O ATOM 528 CB THR A 34 1.131 4.841 4.244 1.00 0.51 C ATOM 529 OG1 THR A 34 1.372 6.236 4.205 1.00 1.06 O ATOM 530 CG2 THR A 34 0.201 4.509 3.101 1.00 0.54 C ATOM 0 H THR A 34 -0.753 2.847 5.262 1.00 0.34 H new ATOM 0 HA THR A 34 1.381 4.534 6.357 1.00 0.44 H new ATOM 0 HB THR A 34 2.052 4.272 4.116 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.719 6.484 3.322 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.650 4.832 2.161 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.031 3.433 3.071 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.750 5.023 3.244 1.00 0.54 H new ATOM 538 N CYS A 35 -1.780 4.978 5.588 1.00 0.49 N ATOM 539 CA CYS A 35 -2.959 5.780 5.899 1.00 0.62 C ATOM 540 C CYS A 35 -3.138 5.928 7.407 1.00 0.95 C ATOM 541 O CYS A 35 -2.913 7.044 7.921 1.00 1.71 O ATOM 542 CB CYS A 35 -4.210 5.152 5.285 1.00 1.04 C ATOM 543 SG CYS A 35 -5.381 6.361 4.586 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.500 4.927 8.060 1.00 1.64 O ATOM 0 H CYS A 35 -1.970 4.141 5.037 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.812 6.771 5.470 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.908 4.459 4.500 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.722 4.566 6.048 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.406 5.735 4.088 1.00 1.59 H new