USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 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 20 GLN : amide:sc= 0.593 K(o=1.9,f=-0.22) USER MOD Set 1.2: A 36 THR OG1 : rot 27:sc= 1.28 USER MOD Set 2.1: A 27 TYR OH : rot -72:sc= 0.14 USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= -0.051 (180deg=-0.314) USER MOD Single : A 10 THR OG1 : rot 89:sc= 0.26 USER MOD Single : A 14 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.8!) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 2.3 (180deg=1.42) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.36 (180deg=0.983) USER MOD Single : A 26 SER OG : rot 180:sc= 0.159 USER MOD Single : A 29 GLN : amide:sc= 0.543 K(o=0.54,f=-0.79) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= 0.7 (180deg=0.238) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 7.188 1.542 -1.960 1.00 0.00 N ATOM 59 CA CYS A 5 6.174 0.540 -1.680 1.00 0.00 C ATOM 60 C CYS A 5 6.862 -0.789 -1.402 1.00 0.00 C ATOM 61 O CYS A 5 7.479 -1.363 -2.297 1.00 0.00 O ATOM 62 CB CYS A 5 5.252 0.414 -2.893 1.00 0.00 C ATOM 63 SG CYS A 5 4.246 1.871 -3.269 1.00 0.00 S ATOM 0 HA CYS A 5 5.582 0.828 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.861 0.180 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.586 -0.434 -2.733 1.00 0.00 H new ATOM 68 N LYS A 6 6.783 -1.249 -0.150 1.00 0.00 N ATOM 69 CA LYS A 6 7.444 -2.452 0.332 1.00 0.00 C ATOM 70 C LYS A 6 6.487 -3.193 1.265 1.00 0.00 C ATOM 71 O LYS A 6 6.031 -4.285 0.938 1.00 0.00 O ATOM 72 CB LYS A 6 8.760 -2.082 1.035 1.00 0.00 C ATOM 73 CG LYS A 6 9.733 -1.398 0.068 1.00 0.00 C ATOM 74 CD LYS A 6 11.034 -1.008 0.774 1.00 0.00 C ATOM 75 CE LYS A 6 12.033 -0.367 -0.197 1.00 0.00 C ATOM 76 NZ LYS A 6 11.447 0.781 -0.912 1.00 0.00 N ATOM 0 H LYS A 6 6.240 -0.776 0.573 1.00 0.00 H new ATOM 0 HA LYS A 6 7.697 -3.110 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.552 -1.419 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.222 -2.981 1.444 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.954 -2.067 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.265 -0.509 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.815 -0.312 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.482 -1.892 1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.915 -0.040 0.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.366 -1.112 -0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.200 1.307 -1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.756 0.439 -1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.971 1.408 -0.232 1.00 0.00 H new ATOM 90 N GLY A 7 6.165 -2.590 2.414 1.00 0.00 N ATOM 91 CA GLY A 7 5.168 -3.109 3.332 1.00 0.00 C ATOM 92 C GLY A 7 3.785 -2.699 2.846 1.00 0.00 C ATOM 93 O GLY A 7 2.978 -3.546 2.465 1.00 0.00 O ATOM 0 H GLY A 7 6.597 -1.721 2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.240 -4.195 3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.344 -2.723 4.336 1.00 0.00 H new ATOM 97 N ARG A 8 3.526 -1.387 2.873 1.00 0.00 N ATOM 98 CA ARG A 8 2.264 -0.789 2.480 1.00 0.00 C ATOM 99 C ARG A 8 2.495 0.688 2.172 1.00 0.00 C ATOM 100 O ARG A 8 3.175 1.377 2.932 1.00 0.00 O ATOM 101 CB ARG A 8 1.192 -0.997 3.562 1.00 0.00 C ATOM 102 CG ARG A 8 1.596 -0.465 4.946 1.00 0.00 C ATOM 103 CD ARG A 8 0.563 -0.866 6.003 1.00 0.00 C ATOM 104 NE ARG A 8 -0.724 -0.191 5.782 1.00 0.00 N ATOM 105 CZ ARG A 8 -1.917 -0.628 6.221 1.00 0.00 C ATOM 106 NH1 ARG A 8 -2.018 -1.756 6.939 1.00 0.00 N ATOM 107 NH2 ARG A 8 -3.022 0.070 5.932 1.00 0.00 N ATOM 0 H ARG A 8 4.215 -0.700 3.179 1.00 0.00 H new ATOM 0 HA ARG A 8 1.887 -1.278 1.581 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.272 -0.504 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.972 -2.062 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.575 -0.857 5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.686 0.621 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.417 -1.946 5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.940 -0.617 6.995 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.711 0.680 5.252 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.182 -2.297 7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.931 -2.073 7.264 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.955 0.927 5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.931 -0.255 6.261 1.00 0.00 H new ATOM 121 N CYS A 9 1.943 1.166 1.052 1.00 0.00 N ATOM 122 CA CYS A 9 2.064 2.546 0.608 1.00 0.00 C ATOM 123 C CYS A 9 0.672 3.107 0.338 1.00 0.00 C ATOM 124 O CYS A 9 0.280 3.324 -0.806 1.00 0.00 O ATOM 125 CB CYS A 9 3.033 2.654 -0.574 1.00 0.00 C ATOM 126 SG CYS A 9 2.593 1.750 -2.072 1.00 0.00 S ATOM 0 H CYS A 9 1.390 0.587 0.420 1.00 0.00 H new ATOM 0 HA CYS A 9 2.505 3.165 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.138 3.708 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.012 2.307 -0.243 1.00 0.00 H new ATOM 131 N THR A 10 -0.079 3.320 1.424 1.00 0.00 N ATOM 132 CA THR A 10 -1.483 3.703 1.393 1.00 0.00 C ATOM 133 C THR A 10 -1.836 4.773 2.435 1.00 0.00 C ATOM 134 O THR A 10 -2.915 5.357 2.343 1.00 0.00 O ATOM 135 CB THR A 10 -2.341 2.447 1.590 1.00 0.00 C ATOM 136 OG1 THR A 10 -1.817 1.650 2.630 1.00 0.00 O ATOM 137 CG2 THR A 10 -2.420 1.606 0.316 1.00 0.00 C ATOM 0 H THR A 10 0.289 3.227 2.371 1.00 0.00 H new ATOM 0 HA THR A 10 -1.688 4.154 0.422 1.00 0.00 H new ATOM 0 HB THR A 10 -3.345 2.785 1.847 1.00 0.00 H new ATOM 0 HG1 THR A 10 -2.210 1.926 3.484 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.037 0.726 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.862 2.199 -0.485 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.418 1.292 0.024 1.00 0.00 H new ATOM 145 N GLU A 11 -0.964 5.029 3.421 1.00 0.00 N ATOM 146 CA GLU A 11 -1.236 5.952 4.515 1.00 0.00 C ATOM 147 C GLU A 11 -0.828 7.377 4.127 1.00 0.00 C ATOM 148 O GLU A 11 -1.615 8.081 3.498 1.00 0.00 O ATOM 149 CB GLU A 11 -0.555 5.471 5.808 1.00 0.00 C ATOM 150 CG GLU A 11 -1.286 4.293 6.464 1.00 0.00 C ATOM 151 CD GLU A 11 -1.423 3.084 5.547 1.00 0.00 C ATOM 152 OE1 GLU A 11 -0.372 2.548 5.136 1.00 0.00 O ATOM 153 OE2 GLU A 11 -2.586 2.719 5.263 1.00 0.00 O ATOM 0 H GLU A 11 -0.043 4.593 3.475 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.308 5.971 4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.471 5.177 5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.503 6.299 6.515 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.749 3.998 7.366 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.278 4.618 6.776 1.00 0.00 H new ATOM 160 N GLY A 12 0.368 7.819 4.534 1.00 0.00 N ATOM 161 CA GLY A 12 0.789 9.205 4.414 1.00 0.00 C ATOM 162 C GLY A 12 2.308 9.289 4.496 1.00 0.00 C ATOM 163 O GLY A 12 2.866 9.399 5.587 1.00 0.00 O ATOM 0 H GLY A 12 1.071 7.214 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.443 9.620 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.339 9.802 5.207 1.00 0.00 H new ATOM 167 N PHE A 13 2.958 9.217 3.332 1.00 0.00 N ATOM 168 CA PHE A 13 4.400 9.119 3.147 1.00 0.00 C ATOM 169 C PHE A 13 4.651 9.058 1.636 1.00 0.00 C ATOM 170 O PHE A 13 4.043 9.839 0.906 1.00 0.00 O ATOM 171 CB PHE A 13 4.992 7.942 3.954 1.00 0.00 C ATOM 172 CG PHE A 13 4.237 6.619 3.945 1.00 0.00 C ATOM 173 CD1 PHE A 13 3.305 6.300 2.938 1.00 0.00 C ATOM 174 CD2 PHE A 13 4.401 5.738 5.030 1.00 0.00 C ATOM 175 CE1 PHE A 13 2.457 5.197 3.088 1.00 0.00 C ATOM 176 CE2 PHE A 13 3.611 4.581 5.131 1.00 0.00 C ATOM 177 CZ PHE A 13 2.627 4.317 4.166 1.00 0.00 C ATOM 0 H PHE A 13 2.458 9.226 2.443 1.00 0.00 H new ATOM 0 HA PHE A 13 4.924 9.988 3.545 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.999 7.755 3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.090 8.264 4.991 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.245 6.908 2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.138 5.953 5.789 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.669 5.023 2.371 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.761 3.895 5.951 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.003 3.440 4.253 1.00 0.00 H new ATOM 187 N ASN A 14 5.484 8.131 1.146 1.00 0.00 N ATOM 188 CA ASN A 14 5.693 7.951 -0.281 1.00 0.00 C ATOM 189 C ASN A 14 4.608 7.015 -0.816 1.00 0.00 C ATOM 190 O ASN A 14 4.831 5.816 -0.969 1.00 0.00 O ATOM 191 CB ASN A 14 7.118 7.443 -0.538 1.00 0.00 C ATOM 192 CG ASN A 14 7.499 7.500 -2.017 1.00 0.00 C ATOM 193 OD1 ASN A 14 6.639 7.502 -2.894 1.00 0.00 O ATOM 194 ND2 ASN A 14 8.801 7.559 -2.299 1.00 0.00 N ATOM 0 H ASN A 14 6.025 7.493 1.730 1.00 0.00 H new ATOM 0 HA ASN A 14 5.606 8.896 -0.817 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.823 8.041 0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.204 6.416 -0.183 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.111 7.608 -3.270 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.487 7.555 -1.544 1.00 0.00 H new ATOM 201 N VAL A 15 3.426 7.580 -1.092 1.00 0.00 N ATOM 202 CA VAL A 15 2.290 6.871 -1.664 1.00 0.00 C ATOM 203 C VAL A 15 2.518 6.746 -3.173 1.00 0.00 C ATOM 204 O VAL A 15 1.903 7.449 -3.973 1.00 0.00 O ATOM 205 CB VAL A 15 0.977 7.588 -1.292 1.00 0.00 C ATOM 206 CG1 VAL A 15 -0.255 6.820 -1.791 1.00 0.00 C ATOM 207 CG2 VAL A 15 0.857 7.712 0.233 1.00 0.00 C ATOM 0 H VAL A 15 3.235 8.567 -0.917 1.00 0.00 H new ATOM 0 HA VAL A 15 2.201 5.864 -1.257 1.00 0.00 H new ATOM 0 HB VAL A 15 1.009 8.569 -1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.159 7.359 -1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.212 6.728 -2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.270 5.826 -1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.074 8.220 0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.860 6.718 0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.699 8.286 0.619 1.00 0.00 H new ATOM 217 N ASP A 16 3.438 5.851 -3.544 1.00 0.00 N ATOM 218 CA ASP A 16 3.837 5.592 -4.922 1.00 0.00 C ATOM 219 C ASP A 16 2.780 4.754 -5.653 1.00 0.00 C ATOM 220 O ASP A 16 2.583 4.930 -6.853 1.00 0.00 O ATOM 221 CB ASP A 16 5.234 4.951 -4.910 1.00 0.00 C ATOM 222 CG ASP A 16 5.606 4.245 -6.209 1.00 0.00 C ATOM 223 OD1 ASP A 16 5.617 4.928 -7.255 1.00 0.00 O ATOM 224 OD2 ASP A 16 5.885 3.028 -6.133 1.00 0.00 O ATOM 0 H ASP A 16 3.938 5.271 -2.870 1.00 0.00 H new ATOM 0 HA ASP A 16 3.901 6.522 -5.486 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.975 5.724 -4.704 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.286 4.233 -4.091 1.00 0.00 H new ATOM 229 N LYS A 17 2.085 3.863 -4.933 1.00 0.00 N ATOM 230 CA LYS A 17 0.996 3.039 -5.452 1.00 0.00 C ATOM 231 C LYS A 17 -0.183 3.164 -4.483 1.00 0.00 C ATOM 232 O LYS A 17 -0.197 4.078 -3.659 1.00 0.00 O ATOM 233 CB LYS A 17 1.456 1.578 -5.614 1.00 0.00 C ATOM 234 CG LYS A 17 2.768 1.424 -6.397 1.00 0.00 C ATOM 235 CD LYS A 17 2.571 1.522 -7.913 1.00 0.00 C ATOM 236 CE LYS A 17 3.839 1.987 -8.642 1.00 0.00 C ATOM 237 NZ LYS A 17 5.056 1.303 -8.166 1.00 0.00 N ATOM 0 H LYS A 17 2.274 3.694 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 17 0.689 3.378 -6.441 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.579 1.134 -4.626 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.673 1.015 -6.121 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.470 2.194 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.219 0.461 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.269 0.549 -8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.758 2.216 -8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.723 1.810 -9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.956 3.062 -8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.804 1.385 -8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.377 1.743 -7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.846 0.298 -7.998 1.00 0.00 H new ATOM 251 N LYS A 18 -1.174 2.267 -4.573 1.00 0.00 N ATOM 252 CA LYS A 18 -2.321 2.280 -3.676 1.00 0.00 C ATOM 253 C LYS A 18 -2.881 0.864 -3.523 1.00 0.00 C ATOM 254 O LYS A 18 -3.903 0.516 -4.113 1.00 0.00 O ATOM 255 CB LYS A 18 -3.364 3.297 -4.171 1.00 0.00 C ATOM 256 CG LYS A 18 -4.354 3.686 -3.066 1.00 0.00 C ATOM 257 CD LYS A 18 -3.761 4.748 -2.127 1.00 0.00 C ATOM 258 CE LYS A 18 -4.768 5.215 -1.069 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.174 4.127 -0.162 1.00 0.00 N ATOM 0 H LYS A 18 -1.197 1.520 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.017 2.604 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.856 4.190 -4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.910 2.875 -5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.271 4.067 -3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.625 2.801 -2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.879 4.341 -1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.430 5.605 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.330 6.025 -0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.650 5.620 -1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.659 4.528 0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.819 3.481 -0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.332 3.603 0.150 1.00 0.00 H new ATOM 273 N CYS A 19 -2.191 0.054 -2.714 1.00 0.00 N ATOM 274 CA CYS A 19 -2.492 -1.344 -2.451 1.00 0.00 C ATOM 275 C CYS A 19 -2.348 -2.161 -3.732 1.00 0.00 C ATOM 276 O CYS A 19 -3.336 -2.522 -4.371 1.00 0.00 O ATOM 277 CB CYS A 19 -3.840 -1.507 -1.743 1.00 0.00 C ATOM 278 SG CYS A 19 -3.918 -2.976 -0.686 1.00 0.00 S ATOM 0 H CYS A 19 -1.369 0.377 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.763 -1.747 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.035 -0.621 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.631 -1.563 -2.491 1.00 0.00 H new ATOM 283 N GLN A 20 -1.092 -2.411 -4.117 1.00 0.00 N ATOM 284 CA GLN A 20 -0.723 -3.125 -5.328 1.00 0.00 C ATOM 285 C GLN A 20 0.365 -4.150 -5.017 1.00 0.00 C ATOM 286 O GLN A 20 0.864 -4.211 -3.897 1.00 0.00 O ATOM 287 CB GLN A 20 -0.295 -2.130 -6.414 1.00 0.00 C ATOM 288 CG GLN A 20 -1.479 -1.233 -6.798 1.00 0.00 C ATOM 289 CD GLN A 20 -1.191 -0.317 -7.982 1.00 0.00 C ATOM 290 OE1 GLN A 20 -0.109 -0.346 -8.562 1.00 0.00 O ATOM 291 NE2 GLN A 20 -2.175 0.506 -8.346 1.00 0.00 N ATOM 0 H GLN A 20 -0.284 -2.109 -3.572 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.584 -3.672 -5.712 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.533 -1.519 -6.054 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.064 -2.668 -7.291 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.338 -1.861 -7.035 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.757 -0.624 -5.938 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.059 0.499 -7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.043 1.142 -9.132 1.00 0.00 H new ATOM 300 N CYS A 21 0.710 -4.973 -6.015 1.00 0.00 N ATOM 301 CA CYS A 21 1.643 -6.085 -5.881 1.00 0.00 C ATOM 302 C CYS A 21 3.051 -5.631 -5.484 1.00 0.00 C ATOM 303 O CYS A 21 3.816 -6.429 -4.947 1.00 0.00 O ATOM 304 CB CYS A 21 1.659 -6.917 -7.165 1.00 0.00 C ATOM 305 SG CYS A 21 0.254 -8.050 -7.386 1.00 0.00 S ATOM 0 H CYS A 21 0.336 -4.877 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 21 1.290 -6.713 -5.063 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.692 -6.237 -8.016 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.580 -7.500 -7.187 1.00 0.00 H new ATOM 310 N ASP A 22 3.377 -4.354 -5.713 1.00 0.00 N ATOM 311 CA ASP A 22 4.586 -3.707 -5.222 1.00 0.00 C ATOM 312 C ASP A 22 4.727 -3.897 -3.709 1.00 0.00 C ATOM 313 O ASP A 22 5.821 -4.145 -3.206 1.00 0.00 O ATOM 314 CB ASP A 22 4.521 -2.207 -5.535 1.00 0.00 C ATOM 315 CG ASP A 22 4.231 -1.916 -7.006 1.00 0.00 C ATOM 316 OD1 ASP A 22 3.064 -2.123 -7.407 1.00 0.00 O ATOM 317 OD2 ASP A 22 5.166 -1.457 -7.697 1.00 0.00 O ATOM 0 H ASP A 22 2.786 -3.729 -6.261 1.00 0.00 H new ATOM 0 HA ASP A 22 5.447 -4.159 -5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 22 3.748 -1.746 -4.920 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.467 -1.742 -5.258 1.00 0.00 H new ATOM 322 N GLU A 23 3.603 -3.767 -3.000 1.00 0.00 N ATOM 323 CA GLU A 23 3.505 -3.869 -1.556 1.00 0.00 C ATOM 324 C GLU A 23 3.331 -5.332 -1.162 1.00 0.00 C ATOM 325 O GLU A 23 2.849 -6.143 -1.951 1.00 0.00 O ATOM 326 CB GLU A 23 2.277 -3.078 -1.086 1.00 0.00 C ATOM 327 CG GLU A 23 2.339 -1.604 -1.488 1.00 0.00 C ATOM 328 CD GLU A 23 0.960 -0.960 -1.465 1.00 0.00 C ATOM 329 OE1 GLU A 23 0.407 -0.795 -0.358 1.00 0.00 O ATOM 330 OE2 GLU A 23 0.493 -0.617 -2.572 1.00 0.00 O ATOM 0 H GLU A 23 2.703 -3.580 -3.442 1.00 0.00 H new ATOM 0 HA GLU A 23 4.409 -3.470 -1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.377 -3.528 -1.505 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.195 -3.152 -0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.003 -1.069 -0.809 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.766 -1.516 -2.487 1.00 0.00 H new ATOM 337 N LEU A 24 3.656 -5.649 0.093 1.00 0.00 N ATOM 338 CA LEU A 24 3.202 -6.877 0.729 1.00 0.00 C ATOM 339 C LEU A 24 1.686 -6.820 0.912 1.00 0.00 C ATOM 340 O LEU A 24 1.023 -7.851 0.815 1.00 0.00 O ATOM 341 CB LEU A 24 3.915 -7.087 2.071 1.00 0.00 C ATOM 342 CG LEU A 24 5.345 -7.617 1.889 1.00 0.00 C ATOM 343 CD1 LEU A 24 6.154 -7.391 3.169 1.00 0.00 C ATOM 344 CD2 LEU A 24 5.342 -9.121 1.575 1.00 0.00 C ATOM 0 H LEU A 24 4.238 -5.062 0.690 1.00 0.00 H new ATOM 0 HA LEU A 24 3.448 -7.727 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.945 -6.144 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.343 -7.789 2.679 1.00 0.00 H new ATOM 0 HG LEU A 24 5.794 -7.077 1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.167 -7.770 3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.193 -6.325 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.679 -7.917 3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.368 -9.469 1.451 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.871 -9.663 2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.785 -9.300 0.655 1.00 0.00 H new ATOM 356 N CYS A 25 1.136 -5.619 1.141 1.00 0.00 N ATOM 357 CA CYS A 25 -0.302 -5.409 1.133 1.00 0.00 C ATOM 358 C CYS A 25 -0.827 -5.452 -0.303 1.00 0.00 C ATOM 359 O CYS A 25 -0.978 -4.420 -0.951 1.00 0.00 O ATOM 360 CB CYS A 25 -0.679 -4.128 1.874 1.00 0.00 C ATOM 361 SG CYS A 25 -2.404 -4.167 2.414 1.00 0.00 S ATOM 0 H CYS A 25 1.679 -4.777 1.335 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.787 -6.219 1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.028 -4.000 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.518 -3.268 1.224 1.00 0.00 H new ATOM 366 N SER A 26 -1.063 -6.671 -0.796 1.00 0.00 N ATOM 367 CA SER A 26 -1.392 -6.967 -2.182 1.00 0.00 C ATOM 368 C SER A 26 -2.502 -8.012 -2.227 1.00 0.00 C ATOM 369 O SER A 26 -3.609 -7.736 -2.686 1.00 0.00 O ATOM 370 CB SER A 26 -0.125 -7.457 -2.882 1.00 0.00 C ATOM 371 OG SER A 26 0.515 -8.471 -2.135 1.00 0.00 O ATOM 0 H SER A 26 -1.027 -7.507 -0.213 1.00 0.00 H new ATOM 0 HA SER A 26 -1.755 -6.078 -2.697 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.378 -7.836 -3.872 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.560 -6.621 -3.026 1.00 0.00 H new ATOM 0 HG SER A 26 1.321 -8.766 -2.608 1.00 0.00 H new ATOM 377 N TYR A 27 -2.196 -9.212 -1.725 1.00 0.00 N ATOM 378 CA TYR A 27 -3.145 -10.297 -1.543 1.00 0.00 C ATOM 379 C TYR A 27 -4.199 -9.935 -0.496 1.00 0.00 C ATOM 380 O TYR A 27 -5.328 -10.418 -0.565 1.00 0.00 O ATOM 381 CB TYR A 27 -2.385 -11.573 -1.164 1.00 0.00 C ATOM 382 CG TYR A 27 -1.495 -11.467 0.061 1.00 0.00 C ATOM 383 CD1 TYR A 27 -2.018 -11.725 1.341 1.00 0.00 C ATOM 384 CD2 TYR A 27 -0.123 -11.191 -0.086 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.173 -11.722 2.463 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.719 -11.176 1.036 1.00 0.00 C ATOM 387 CZ TYR A 27 0.198 -11.458 2.309 1.00 0.00 C ATOM 388 OH TYR A 27 1.026 -11.471 3.393 1.00 0.00 O ATOM 0 H TYR A 27 -1.251 -9.455 -1.427 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.678 -10.472 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.110 -12.370 -0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.771 -11.874 -2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.072 -11.926 1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.283 -10.990 -1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.577 -11.923 3.444 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.768 -10.947 0.921 1.00 0.00 H new ATOM 0 HH TYR A 27 0.852 -10.681 3.947 1.00 0.00 H new ATOM 398 N TYR A 28 -3.827 -9.075 0.461 1.00 0.00 N ATOM 399 CA TYR A 28 -4.724 -8.512 1.457 1.00 0.00 C ATOM 400 C TYR A 28 -5.934 -7.892 0.763 1.00 0.00 C ATOM 401 O TYR A 28 -5.776 -7.004 -0.074 1.00 0.00 O ATOM 402 CB TYR A 28 -3.984 -7.446 2.269 1.00 0.00 C ATOM 403 CG TYR A 28 -2.979 -7.986 3.269 1.00 0.00 C ATOM 404 CD1 TYR A 28 -1.690 -8.358 2.851 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.299 -8.011 4.639 1.00 0.00 C ATOM 406 CE1 TYR A 28 -0.700 -8.653 3.799 1.00 0.00 C ATOM 407 CE2 TYR A 28 -2.326 -8.381 5.583 1.00 0.00 C ATOM 408 CZ TYR A 28 -1.021 -8.690 5.165 1.00 0.00 C ATOM 409 OH TYR A 28 -0.067 -9.028 6.078 1.00 0.00 O ATOM 0 H TYR A 28 -2.866 -8.748 0.559 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.063 -9.301 2.129 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.466 -6.780 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.718 -6.843 2.804 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.461 -8.417 1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.294 -7.745 4.965 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.312 -8.852 3.478 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.582 -8.428 6.631 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.453 -9.004 6.978 1.00 0.00 H new ATOM 419 N GLN A 29 -7.129 -8.394 1.106 1.00 0.00 N ATOM 420 CA GLN A 29 -8.412 -8.065 0.494 1.00 0.00 C ATOM 421 C GLN A 29 -8.329 -7.949 -1.034 1.00 0.00 C ATOM 422 O GLN A 29 -8.956 -7.069 -1.624 1.00 0.00 O ATOM 423 CB GLN A 29 -9.077 -6.869 1.198 1.00 0.00 C ATOM 424 CG GLN A 29 -8.236 -5.588 1.272 1.00 0.00 C ATOM 425 CD GLN A 29 -8.980 -4.454 1.979 1.00 0.00 C ATOM 426 OE1 GLN A 29 -10.195 -4.502 2.160 1.00 0.00 O ATOM 427 NE2 GLN A 29 -8.241 -3.423 2.393 1.00 0.00 N ATOM 0 H GLN A 29 -7.225 -9.076 1.858 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.085 -8.907 0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.009 -6.640 0.682 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.339 -7.168 2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.305 -5.795 1.800 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.967 -5.272 0.264 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.235 -3.417 2.226 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.682 -2.641 2.877 1.00 0.00 H new ATOM 436 N SER A 30 -7.566 -8.863 -1.654 1.00 0.00 N ATOM 437 CA SER A 30 -7.326 -8.970 -3.090 1.00 0.00 C ATOM 438 C SER A 30 -7.155 -7.601 -3.746 1.00 0.00 C ATOM 439 O SER A 30 -7.812 -7.298 -4.742 1.00 0.00 O ATOM 440 CB SER A 30 -8.449 -9.780 -3.745 1.00 0.00 C ATOM 441 OG SER A 30 -8.619 -11.014 -3.079 1.00 0.00 O ATOM 0 H SER A 30 -7.074 -9.587 -1.130 1.00 0.00 H new ATOM 0 HA SER A 30 -6.385 -9.498 -3.242 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.379 -9.213 -3.716 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.215 -9.955 -4.795 1.00 0.00 H new ATOM 0 HG SER A 30 -9.341 -11.520 -3.507 1.00 0.00 H new ATOM 447 N CYS A 31 -6.299 -6.756 -3.164 1.00 0.00 N ATOM 448 CA CYS A 31 -6.213 -5.371 -3.581 1.00 0.00 C ATOM 449 C CYS A 31 -5.378 -5.198 -4.843 1.00 0.00 C ATOM 450 O CYS A 31 -5.736 -4.387 -5.693 1.00 0.00 O ATOM 451 CB CYS A 31 -5.768 -4.475 -2.431 1.00 0.00 C ATOM 452 SG CYS A 31 -4.038 -4.562 -1.957 1.00 0.00 S ATOM 0 H CYS A 31 -5.664 -7.013 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.216 -5.044 -3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.995 -3.443 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.372 -4.719 -1.557 1.00 0.00 H new ATOM 457 N CYS A 32 -4.300 -5.972 -5.008 1.00 0.00 N ATOM 458 CA CYS A 32 -3.546 -5.935 -6.251 1.00 0.00 C ATOM 459 C CYS A 32 -4.437 -6.349 -7.419 1.00 0.00 C ATOM 460 O CYS A 32 -5.170 -7.331 -7.321 1.00 0.00 O ATOM 461 CB CYS A 32 -2.296 -6.811 -6.173 1.00 0.00 C ATOM 462 SG CYS A 32 -1.378 -6.859 -7.739 1.00 0.00 S ATOM 0 H CYS A 32 -3.940 -6.619 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.211 -4.911 -6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.643 -6.436 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.584 -7.824 -5.894 1.00 0.00 H new ATOM 467 N THR A 33 -4.373 -5.569 -8.506 1.00 0.00 N ATOM 468 CA THR A 33 -5.175 -5.698 -9.715 1.00 0.00 C ATOM 469 C THR A 33 -6.618 -5.246 -9.479 1.00 0.00 C ATOM 470 O THR A 33 -7.070 -4.300 -10.121 1.00 0.00 O ATOM 471 CB THR A 33 -5.088 -7.112 -10.319 1.00 0.00 C ATOM 472 OG1 THR A 33 -3.739 -7.522 -10.394 1.00 0.00 O ATOM 473 CG2 THR A 33 -5.680 -7.137 -11.731 1.00 0.00 C ATOM 0 H THR A 33 -3.720 -4.788 -8.561 1.00 0.00 H new ATOM 0 HA THR A 33 -4.752 -5.025 -10.461 1.00 0.00 H new ATOM 0 HB THR A 33 -5.653 -7.787 -9.676 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.692 -8.423 -10.777 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.608 -8.146 -12.138 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.727 -6.835 -11.692 1.00 0.00 H new ATOM 0 HG23 THR A 33 -5.127 -6.448 -12.369 1.00 0.00 H new ATOM 481 N ASP A 34 -7.344 -5.931 -8.588 1.00 0.00 N ATOM 482 CA ASP A 34 -8.773 -5.725 -8.403 1.00 0.00 C ATOM 483 C ASP A 34 -9.041 -4.515 -7.506 1.00 0.00 C ATOM 484 O ASP A 34 -9.278 -3.422 -8.018 1.00 0.00 O ATOM 485 CB ASP A 34 -9.420 -7.016 -7.889 1.00 0.00 C ATOM 486 CG ASP A 34 -10.875 -6.808 -7.482 1.00 0.00 C ATOM 487 OD1 ASP A 34 -11.600 -6.126 -8.239 1.00 0.00 O ATOM 488 OD2 ASP A 34 -11.237 -7.307 -6.397 1.00 0.00 O ATOM 0 H ASP A 34 -6.949 -6.645 -7.976 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.237 -5.492 -9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.367 -7.781 -8.664 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.855 -7.388 -7.034 1.00 0.00 H new ATOM 493 N TYR A 35 -9.033 -4.698 -6.179 1.00 0.00 N ATOM 494 CA TYR A 35 -9.447 -3.663 -5.238 1.00 0.00 C ATOM 495 C TYR A 35 -8.267 -2.737 -4.908 1.00 0.00 C ATOM 496 O TYR A 35 -7.954 -2.506 -3.743 1.00 0.00 O ATOM 497 CB TYR A 35 -10.088 -4.335 -4.009 1.00 0.00 C ATOM 498 CG TYR A 35 -10.531 -3.391 -2.905 1.00 0.00 C ATOM 499 CD1 TYR A 35 -11.525 -2.432 -3.159 1.00 0.00 C ATOM 500 CD2 TYR A 35 -9.837 -3.368 -1.682 1.00 0.00 C ATOM 501 CE1 TYR A 35 -11.814 -1.444 -2.203 1.00 0.00 C ATOM 502 CE2 TYR A 35 -10.112 -2.370 -0.735 1.00 0.00 C ATOM 503 CZ TYR A 35 -11.096 -1.405 -0.995 1.00 0.00 C ATOM 504 OH TYR A 35 -11.344 -0.428 -0.076 1.00 0.00 O ATOM 0 H TYR A 35 -8.739 -5.567 -5.734 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.206 -3.015 -5.677 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -10.953 -4.910 -4.341 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -9.374 -5.045 -3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -12.069 -2.454 -4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.091 -4.120 -1.471 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -12.587 -0.715 -2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.565 -2.345 0.196 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.759 -0.553 0.700 1.00 0.00 H new ATOM 514 N THR A 36 -7.612 -2.182 -5.937 1.00 0.00 N ATOM 515 CA THR A 36 -6.479 -1.284 -5.758 1.00 0.00 C ATOM 516 C THR A 36 -6.994 0.102 -5.376 1.00 0.00 C ATOM 517 O THR A 36 -7.068 1.017 -6.195 1.00 0.00 O ATOM 518 CB THR A 36 -5.532 -1.307 -6.970 1.00 0.00 C ATOM 519 OG1 THR A 36 -4.528 -0.326 -6.807 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.216 -1.122 -8.331 1.00 0.00 C ATOM 0 H THR A 36 -7.858 -2.347 -6.913 1.00 0.00 H new ATOM 0 HA THR A 36 -5.855 -1.629 -4.933 1.00 0.00 H new ATOM 0 HB THR A 36 -5.107 -2.311 -6.990 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.381 -0.164 -5.852 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.467 -1.153 -9.122 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.940 -1.922 -8.486 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.728 -0.160 -8.353 1.00 0.00 H new ATOM 528 N ALA A 37 -7.371 0.224 -4.103 1.00 0.00 N ATOM 529 CA ALA A 37 -7.994 1.402 -3.531 1.00 0.00 C ATOM 530 C ALA A 37 -7.428 1.659 -2.140 1.00 0.00 C ATOM 531 O ALA A 37 -7.114 2.804 -1.817 1.00 0.00 O ATOM 532 CB ALA A 37 -9.507 1.195 -3.470 1.00 0.00 C ATOM 0 H ALA A 37 -7.243 -0.526 -3.423 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.783 2.271 -4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.978 2.079 -3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.893 1.031 -4.476 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -9.731 0.327 -2.850 1.00 0.00 H new ATOM 538 N GLU A 38 -7.315 0.614 -1.309 1.00 0.00 N ATOM 539 CA GLU A 38 -6.913 0.770 0.078 1.00 0.00 C ATOM 540 C GLU A 38 -6.435 -0.566 0.657 1.00 0.00 C ATOM 541 O GLU A 38 -6.920 -1.627 0.271 1.00 0.00 O ATOM 542 CB GLU A 38 -8.094 1.373 0.857 1.00 0.00 C ATOM 543 CG GLU A 38 -7.790 1.682 2.322 1.00 0.00 C ATOM 544 CD GLU A 38 -6.543 2.540 2.497 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.633 3.768 2.273 1.00 0.00 O ATOM 546 OE2 GLU A 38 -5.498 1.956 2.853 1.00 0.00 O ATOM 0 H GLU A 38 -7.500 -0.351 -1.584 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.065 1.450 0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.409 2.292 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.935 0.681 0.811 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.644 2.195 2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.662 0.747 2.867 1.00 0.00 H new ATOM 553 N CYS A 39 -5.464 -0.482 1.574 1.00 0.00 N ATOM 554 CA CYS A 39 -4.882 -1.583 2.329 1.00 0.00 C ATOM 555 C CYS A 39 -5.586 -1.737 3.672 1.00 0.00 C ATOM 556 O CYS A 39 -5.804 -2.861 4.121 1.00 0.00 O ATOM 557 CB CYS A 39 -3.392 -1.310 2.555 1.00 0.00 C ATOM 558 SG CYS A 39 -2.569 -2.526 3.608 1.00 0.00 S ATOM 0 H CYS A 39 -5.042 0.414 1.819 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.005 -2.507 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.888 -1.282 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.279 -0.322 3.002 1.00 0.00 H new ATOM 563 N LYS A 40 -5.937 -0.611 4.309 1.00 0.00 N ATOM 564 CA LYS A 40 -6.725 -0.593 5.535 1.00 0.00 C ATOM 565 C LYS A 40 -7.981 -1.451 5.319 1.00 0.00 C ATOM 566 O LYS A 40 -8.666 -1.260 4.314 1.00 0.00 O ATOM 567 CB LYS A 40 -7.150 0.842 5.882 1.00 0.00 C ATOM 568 CG LYS A 40 -5.990 1.831 6.071 1.00 0.00 C ATOM 569 CD LYS A 40 -6.545 3.264 6.043 1.00 0.00 C ATOM 570 CE LYS A 40 -5.457 4.333 5.895 1.00 0.00 C ATOM 571 NZ LYS A 40 -4.779 4.263 4.586 1.00 0.00 N ATOM 0 H LYS A 40 -5.676 0.318 3.979 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.125 -0.987 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.801 1.214 5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.742 0.819 6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.484 1.642 7.018 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.250 1.698 5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.250 3.357 5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.103 3.448 6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.901 5.320 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.721 4.212 6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.162 5.092 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.207 3.396 4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.490 4.251 3.827 1.00 0.00 H new ATOM 585 N PRO A 41 -8.279 -2.412 6.206 1.00 0.00 N ATOM 586 CA PRO A 41 -9.372 -3.348 6.012 1.00 0.00 C ATOM 587 C PRO A 41 -10.703 -2.613 6.167 1.00 0.00 C ATOM 588 O PRO A 41 -11.110 -2.297 7.285 1.00 0.00 O ATOM 589 CB PRO A 41 -9.166 -4.434 7.072 1.00 0.00 C ATOM 590 CG PRO A 41 -8.422 -3.710 8.192 1.00 0.00 C ATOM 591 CD PRO A 41 -7.554 -2.713 7.428 1.00 0.00 C ATOM 0 HA PRO A 41 -9.390 -3.795 5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.116 -4.840 7.419 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.586 -5.270 6.681 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -9.107 -3.209 8.876 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.821 -4.396 8.789 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.386 -1.810 8.015 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.574 -3.136 7.207 1.00 0.00 H new