USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 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 7 ASN : amide:sc= -3.81 K(o=-3.8,f=-5.6!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.943 K(o=-0.94,f=-2.9!) USER MOD Single : A 13 ASN : amide:sc= -4.5! C(o=-4.5!,f=-2.2!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 151:sc= -0.372 (180deg=-1.69!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 59:sc= 0.915 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 51:sc= 0.612 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 5.908 3.637 -1.588 1.00 0.00 N ATOM 29 CA GLY A 3 6.167 5.066 -1.622 1.00 0.00 C ATOM 30 C GLY A 3 4.860 5.860 -1.562 1.00 0.00 C ATOM 31 O GLY A 3 4.820 6.953 -1.000 1.00 0.00 O ATOM 0 HA2 GLY A 3 6.805 5.344 -0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.710 5.320 -2.533 1.00 0.00 H new ATOM 35 N CYS A 4 3.825 5.280 -2.149 1.00 0.00 N ATOM 36 CA CYS A 4 2.520 5.919 -2.169 1.00 0.00 C ATOM 37 C CYS A 4 1.938 5.869 -0.755 1.00 0.00 C ATOM 38 O CYS A 4 2.353 5.048 0.061 1.00 0.00 O ATOM 39 CB CYS A 4 1.588 5.272 -3.194 1.00 0.00 C ATOM 40 SG CYS A 4 1.622 6.038 -4.855 1.00 0.00 S ATOM 0 H CYS A 4 3.863 4.373 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 4 2.627 6.958 -2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.852 4.219 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.568 5.312 -2.812 1.00 0.00 H new ATOM 45 N PRO A 5 0.959 6.778 -0.504 1.00 0.00 N ATOM 46 CA PRO A 5 0.526 7.715 -1.527 1.00 0.00 C ATOM 47 C PRO A 5 1.558 8.827 -1.725 1.00 0.00 C ATOM 48 O PRO A 5 2.369 9.091 -0.839 1.00 0.00 O ATOM 49 CB PRO A 5 -0.819 8.232 -1.043 1.00 0.00 C ATOM 50 CG PRO A 5 -0.874 7.924 0.444 1.00 0.00 C ATOM 51 CD PRO A 5 0.242 6.940 0.758 1.00 0.00 C ATOM 0 HA PRO A 5 0.430 7.251 -2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.914 9.303 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.638 7.746 -1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.754 8.837 1.028 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.842 7.501 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.898 7.322 1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.156 5.989 1.112 1.00 0.00 H new ATOM 59 N GLY A 6 1.493 9.449 -2.893 1.00 0.00 N ATOM 60 CA GLY A 6 2.413 10.527 -3.218 1.00 0.00 C ATOM 61 C GLY A 6 3.797 9.979 -3.571 1.00 0.00 C ATOM 62 O GLY A 6 4.806 10.449 -3.048 1.00 0.00 O ATOM 0 H GLY A 6 0.819 9.228 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.022 11.104 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.493 11.209 -2.372 1.00 0.00 H new ATOM 66 N ASN A 7 3.800 8.993 -4.456 1.00 0.00 N ATOM 67 CA ASN A 7 5.044 8.377 -4.885 1.00 0.00 C ATOM 68 C ASN A 7 4.731 7.172 -5.776 1.00 0.00 C ATOM 69 O ASN A 7 4.787 6.030 -5.324 1.00 0.00 O ATOM 70 CB ASN A 7 5.855 7.879 -3.686 1.00 0.00 C ATOM 71 CG ASN A 7 7.339 8.208 -3.853 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.843 8.385 -4.950 1.00 0.00 O ATOM 73 ND2 ASN A 7 8.009 8.280 -2.707 1.00 0.00 N ATOM 0 H ASN A 7 2.961 8.606 -4.888 1.00 0.00 H new ATOM 0 HA ASN A 7 5.622 9.127 -5.426 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.478 8.337 -2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.728 6.802 -3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.006 8.494 -2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.526 8.121 -1.823 1.00 0.00 H new ATOM 80 N GLN A 8 4.409 7.470 -7.026 1.00 0.00 N ATOM 81 CA GLN A 8 4.086 6.427 -7.984 1.00 0.00 C ATOM 82 C GLN A 8 5.347 5.981 -8.728 1.00 0.00 C ATOM 83 O GLN A 8 5.420 4.854 -9.215 1.00 0.00 O ATOM 84 CB GLN A 8 3.009 6.895 -8.964 1.00 0.00 C ATOM 85 CG GLN A 8 2.697 5.811 -9.997 1.00 0.00 C ATOM 86 CD GLN A 8 1.877 6.377 -11.157 1.00 0.00 C ATOM 87 OE1 GLN A 8 0.814 6.950 -10.979 1.00 0.00 O ATOM 88 NE2 GLN A 8 2.428 6.188 -12.352 1.00 0.00 N ATOM 0 H GLN A 8 4.365 8.419 -7.397 1.00 0.00 H new ATOM 0 HA GLN A 8 3.687 5.572 -7.439 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.102 7.152 -8.417 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.343 7.800 -9.471 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.627 5.388 -10.377 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.148 4.998 -9.522 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.320 5.700 -12.431 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.958 6.531 -13.190 1.00 0.00 H new ATOM 97 N LEU A 9 6.310 6.889 -8.791 1.00 0.00 N ATOM 98 CA LEU A 9 7.565 6.604 -9.467 1.00 0.00 C ATOM 99 C LEU A 9 8.396 5.649 -8.608 1.00 0.00 C ATOM 100 O LEU A 9 9.231 4.910 -9.126 1.00 0.00 O ATOM 101 CB LEU A 9 8.291 7.904 -9.820 1.00 0.00 C ATOM 102 CG LEU A 9 9.058 8.575 -8.678 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.463 8.980 -9.127 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.273 9.759 -8.111 1.00 0.00 C ATOM 0 H LEU A 9 6.247 7.823 -8.385 1.00 0.00 H new ATOM 0 HA LEU A 9 7.381 6.101 -10.416 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.991 7.698 -10.630 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.558 8.613 -10.205 1.00 0.00 H new ATOM 0 HG LEU A 9 9.173 7.851 -7.871 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.987 9.455 -8.298 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.013 8.094 -9.445 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.391 9.680 -9.959 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.841 10.218 -7.301 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.105 10.494 -8.898 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.313 9.410 -7.729 1.00 0.00 H new ATOM 116 N LYS A 10 8.138 5.696 -7.309 1.00 0.00 N ATOM 117 CA LYS A 10 8.852 4.843 -6.374 1.00 0.00 C ATOM 118 C LYS A 10 8.408 3.392 -6.571 1.00 0.00 C ATOM 119 O LYS A 10 9.168 2.464 -6.298 1.00 0.00 O ATOM 120 CB LYS A 10 8.673 5.352 -4.941 1.00 0.00 C ATOM 121 CG LYS A 10 9.909 6.126 -4.476 1.00 0.00 C ATOM 122 CD LYS A 10 10.157 5.913 -2.982 1.00 0.00 C ATOM 123 CE LYS A 10 11.572 6.347 -2.594 1.00 0.00 C ATOM 124 NZ LYS A 10 11.591 7.780 -2.225 1.00 0.00 N ATOM 0 H LYS A 10 7.445 6.311 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 10 9.924 4.877 -6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.795 5.995 -4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.493 4.510 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.781 5.801 -5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.775 7.189 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.427 6.480 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.014 4.862 -2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.927 5.745 -1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.254 6.170 -3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.559 8.059 -1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.272 8.351 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.956 7.939 -1.417 1.00 0.00 H new ATOM 137 N CYS A 11 7.180 3.242 -7.045 1.00 0.00 N ATOM 138 CA CYS A 11 6.626 1.920 -7.281 1.00 0.00 C ATOM 139 C CYS A 11 7.299 1.333 -8.523 1.00 0.00 C ATOM 140 O CYS A 11 7.529 0.127 -8.598 1.00 0.00 O ATOM 141 CB CYS A 11 5.104 1.962 -7.423 1.00 0.00 C ATOM 142 SG CYS A 11 4.218 2.674 -5.989 1.00 0.00 S ATOM 0 H CYS A 11 6.553 4.014 -7.272 1.00 0.00 H new ATOM 0 HA CYS A 11 6.827 1.279 -6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.852 2.541 -8.312 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.741 0.948 -7.590 1.00 0.00 H new ATOM 147 N ASN A 12 7.597 2.213 -9.468 1.00 0.00 N ATOM 148 CA ASN A 12 8.239 1.797 -10.704 1.00 0.00 C ATOM 149 C ASN A 12 9.702 1.449 -10.421 1.00 0.00 C ATOM 150 O ASN A 12 10.179 0.388 -10.822 1.00 0.00 O ATOM 151 CB ASN A 12 8.213 2.919 -11.743 1.00 0.00 C ATOM 152 CG ASN A 12 9.084 2.568 -12.951 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.479 1.432 -13.154 1.00 0.00 O ATOM 154 ND2 ASN A 12 9.359 3.604 -13.739 1.00 0.00 N ATOM 0 H ASN A 12 7.406 3.213 -9.403 1.00 0.00 H new ATOM 0 HA ASN A 12 7.697 0.934 -11.092 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.188 3.095 -12.068 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.567 3.846 -11.292 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.933 3.473 -14.572 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.996 4.529 -13.510 1.00 0.00 H new ATOM 161 N ASN A 13 10.371 2.361 -9.732 1.00 0.00 N ATOM 162 CA ASN A 13 11.770 2.163 -9.390 1.00 0.00 C ATOM 163 C ASN A 13 11.906 0.911 -8.523 1.00 0.00 C ATOM 164 O ASN A 13 12.928 0.227 -8.569 1.00 0.00 O ATOM 165 CB ASN A 13 12.317 3.350 -8.596 1.00 0.00 C ATOM 166 CG ASN A 13 11.913 4.677 -9.245 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.887 4.822 -10.456 1.00 0.00 O ATOM 168 ND2 ASN A 13 11.601 5.631 -8.373 1.00 0.00 N ATOM 0 H ASN A 13 9.971 3.239 -9.401 1.00 0.00 H new ATOM 0 HA ASN A 13 12.332 2.061 -10.318 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.942 3.312 -7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.404 3.285 -8.539 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.318 6.553 -8.705 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.644 5.441 -7.372 1.00 0.00 H new ATOM 175 N HIS A 14 10.862 0.647 -7.751 1.00 0.00 N ATOM 176 CA HIS A 14 10.851 -0.511 -6.874 1.00 0.00 C ATOM 177 C HIS A 14 10.709 -1.786 -7.709 1.00 0.00 C ATOM 178 O HIS A 14 11.506 -2.713 -7.573 1.00 0.00 O ATOM 179 CB HIS A 14 9.763 -0.376 -5.808 1.00 0.00 C ATOM 180 CG HIS A 14 9.380 -1.682 -5.152 1.00 0.00 C ATOM 181 ND1 HIS A 14 10.111 -2.245 -4.121 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.337 -2.528 -5.391 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.525 -3.378 -3.764 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.426 -3.552 -4.552 1.00 0.00 N ATOM 0 H HIS A 14 10.017 1.216 -7.715 1.00 0.00 H new ATOM 0 HA HIS A 14 11.797 -0.573 -6.337 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.105 0.318 -5.040 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.876 0.064 -6.263 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.569 -2.388 -6.137 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.859 -4.047 -2.985 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.779 -4.339 -4.504 1.00 0.00 H new ATOM 192 N CYS A 15 9.690 -1.790 -8.554 1.00 0.00 N ATOM 193 CA CYS A 15 9.433 -2.935 -9.411 1.00 0.00 C ATOM 194 C CYS A 15 10.646 -3.137 -10.321 1.00 0.00 C ATOM 195 O CYS A 15 10.857 -4.229 -10.848 1.00 0.00 O ATOM 196 CB CYS A 15 8.141 -2.765 -10.212 1.00 0.00 C ATOM 197 SG CYS A 15 6.646 -2.458 -9.202 1.00 0.00 S ATOM 0 H CYS A 15 9.032 -1.019 -8.664 1.00 0.00 H new ATOM 0 HA CYS A 15 9.288 -3.824 -8.798 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.268 -1.936 -10.908 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.980 -3.662 -10.810 1.00 0.00 H new ATOM 202 N LYS A 16 11.413 -2.068 -10.476 1.00 0.00 N ATOM 203 CA LYS A 16 12.600 -2.114 -11.313 1.00 0.00 C ATOM 204 C LYS A 16 13.761 -2.708 -10.512 1.00 0.00 C ATOM 205 O LYS A 16 14.598 -3.421 -11.062 1.00 0.00 O ATOM 206 CB LYS A 16 12.899 -0.730 -11.894 1.00 0.00 C ATOM 207 CG LYS A 16 14.401 -0.435 -11.864 1.00 0.00 C ATOM 208 CD LYS A 16 14.794 0.272 -10.566 1.00 0.00 C ATOM 209 CE LYS A 16 16.152 0.963 -10.707 1.00 0.00 C ATOM 210 NZ LYS A 16 16.220 1.713 -11.982 1.00 0.00 N ATOM 0 H LYS A 16 11.236 -1.165 -10.036 1.00 0.00 H new ATOM 0 HA LYS A 16 12.437 -2.767 -12.171 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.535 -0.676 -12.920 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.364 0.030 -11.325 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.960 -1.366 -11.959 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.670 0.187 -12.717 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.033 1.007 -10.304 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.833 -0.451 -9.751 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.310 1.642 -9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.950 0.221 -10.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.860 2.526 -11.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.578 1.089 -12.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.270 2.052 -12.237 1.00 0.00 H new ATOM 223 N SER A 17 13.773 -2.393 -9.225 1.00 0.00 N ATOM 224 CA SER A 17 14.816 -2.887 -8.344 1.00 0.00 C ATOM 225 C SER A 17 14.656 -4.395 -8.138 1.00 0.00 C ATOM 226 O SER A 17 15.645 -5.112 -7.988 1.00 0.00 O ATOM 227 CB SER A 17 14.789 -2.162 -6.997 1.00 0.00 C ATOM 228 OG SER A 17 16.040 -2.247 -6.319 1.00 0.00 O ATOM 0 H SER A 17 13.077 -1.802 -8.772 1.00 0.00 H new ATOM 0 HA SER A 17 15.780 -2.691 -8.812 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.533 -1.114 -7.154 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.007 -2.591 -6.370 1.00 0.00 H new ATOM 0 HG SER A 17 15.982 -1.771 -5.465 1.00 0.00 H new ATOM 234 N ILE A 18 13.406 -4.830 -8.137 1.00 0.00 N ATOM 235 CA ILE A 18 13.104 -6.240 -7.952 1.00 0.00 C ATOM 236 C ILE A 18 13.339 -6.984 -9.269 1.00 0.00 C ATOM 237 O ILE A 18 14.132 -7.922 -9.322 1.00 0.00 O ATOM 238 CB ILE A 18 11.693 -6.417 -7.389 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.637 -6.011 -8.419 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.529 -5.657 -6.071 1.00 0.00 C ATOM 241 CD1 ILE A 18 9.247 -5.947 -7.783 1.00 0.00 C ATOM 0 H ILE A 18 12.589 -4.232 -8.261 1.00 0.00 H new ATOM 0 HA ILE A 18 13.774 -6.679 -7.213 1.00 0.00 H new ATOM 0 HB ILE A 18 11.542 -7.475 -7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.892 -5.040 -8.843 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.632 -6.726 -9.241 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.517 -5.800 -5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.246 -6.034 -5.342 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.707 -4.595 -6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.515 -5.656 -8.537 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.985 -6.926 -7.382 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.249 -5.213 -6.977 1.00 0.00 H new ATOM 253 N SER A 19 12.634 -6.538 -10.297 1.00 0.00 N ATOM 254 CA SER A 19 12.756 -7.150 -11.610 1.00 0.00 C ATOM 255 C SER A 19 11.421 -7.061 -12.354 1.00 0.00 C ATOM 256 O SER A 19 10.755 -8.073 -12.565 1.00 0.00 O ATOM 257 CB SER A 19 13.204 -8.609 -11.498 1.00 0.00 C ATOM 258 OG SER A 19 14.624 -8.731 -11.486 1.00 0.00 O ATOM 0 H SER A 19 11.976 -5.760 -10.248 1.00 0.00 H new ATOM 0 HA SER A 19 13.516 -6.607 -12.172 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.795 -9.045 -10.587 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.798 -9.178 -12.334 1.00 0.00 H new ATOM 0 HG SER A 19 14.990 -8.224 -10.731 1.00 0.00 H new ATOM 264 N CYS A 20 11.072 -5.840 -12.732 1.00 0.00 N ATOM 265 CA CYS A 20 9.830 -5.605 -13.449 1.00 0.00 C ATOM 266 C CYS A 20 10.081 -4.528 -14.505 1.00 0.00 C ATOM 267 O CYS A 20 11.219 -4.309 -14.916 1.00 0.00 O ATOM 268 CB CYS A 20 8.693 -5.221 -12.499 1.00 0.00 C ATOM 269 SG CYS A 20 7.183 -6.244 -12.656 1.00 0.00 S ATOM 0 H CYS A 20 11.628 -5.003 -12.555 1.00 0.00 H new ATOM 0 HA CYS A 20 9.510 -6.524 -13.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.056 -5.290 -11.474 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.428 -4.178 -12.674 1.00 0.00 H new ATOM 274 N ARG A 21 8.998 -3.882 -14.915 1.00 0.00 N ATOM 275 CA ARG A 21 9.087 -2.833 -15.915 1.00 0.00 C ATOM 276 C ARG A 21 8.635 -1.496 -15.324 1.00 0.00 C ATOM 277 O ARG A 21 9.363 -0.508 -15.386 1.00 0.00 O ATOM 278 CB ARG A 21 8.223 -3.160 -17.136 1.00 0.00 C ATOM 279 CG ARG A 21 7.895 -1.896 -17.931 1.00 0.00 C ATOM 280 CD ARG A 21 9.172 -1.178 -18.371 1.00 0.00 C ATOM 281 NE ARG A 21 8.899 -0.341 -19.560 1.00 0.00 N ATOM 282 CZ ARG A 21 9.835 0.022 -20.463 1.00 0.00 C ATOM 283 NH1 ARG A 21 11.117 -0.378 -20.318 1.00 0.00 N ATOM 284 NH2 ARG A 21 9.479 0.772 -21.489 1.00 0.00 N ATOM 0 H ARG A 21 8.055 -4.066 -14.572 1.00 0.00 H new ATOM 0 HA ARG A 21 10.128 -2.763 -16.229 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.746 -3.871 -17.776 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.299 -3.641 -16.814 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.300 -2.157 -18.806 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.288 -1.226 -17.322 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.548 -0.557 -17.558 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.948 -1.908 -18.600 1.00 0.00 H new ATOM 0 HE ARG A 21 7.943 -0.018 -19.707 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.383 -0.958 -19.522 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.819 -0.100 -21.004 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.509 1.069 -21.591 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.174 1.055 -22.180 1.00 0.00 H new ATOM 297 N ALA A 22 7.435 -1.509 -14.762 1.00 0.00 N ATOM 298 CA ALA A 22 6.877 -0.311 -14.160 1.00 0.00 C ATOM 299 C ALA A 22 5.531 -0.648 -13.515 1.00 0.00 C ATOM 300 O ALA A 22 4.718 -1.362 -14.101 1.00 0.00 O ATOM 301 CB ALA A 22 6.755 0.785 -15.220 1.00 0.00 C ATOM 0 H ALA A 22 6.834 -2.331 -14.711 1.00 0.00 H new ATOM 0 HA ALA A 22 7.534 0.065 -13.376 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.336 1.684 -14.767 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.741 1.009 -15.627 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.101 0.444 -16.022 1.00 0.00 H new ATOM 307 N GLY A 23 5.337 -0.120 -12.315 1.00 0.00 N ATOM 308 CA GLY A 23 4.104 -0.355 -11.584 1.00 0.00 C ATOM 309 C GLY A 23 3.312 0.942 -11.410 1.00 0.00 C ATOM 310 O GLY A 23 3.616 1.949 -12.049 1.00 0.00 O ATOM 0 H GLY A 23 6.014 0.470 -11.831 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.496 -1.087 -12.115 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.332 -0.779 -10.606 1.00 0.00 H new ATOM 314 N TYR A 24 2.313 0.876 -10.542 1.00 0.00 N ATOM 315 CA TYR A 24 1.475 2.034 -10.277 1.00 0.00 C ATOM 316 C TYR A 24 0.589 1.799 -9.051 1.00 0.00 C ATOM 317 O TYR A 24 0.206 0.666 -8.766 1.00 0.00 O ATOM 318 CB TYR A 24 0.585 2.202 -11.509 1.00 0.00 C ATOM 319 CG TYR A 24 -0.443 1.085 -11.692 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.495 0.965 -10.806 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.321 0.199 -12.742 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.464 -0.088 -10.979 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.289 -0.854 -12.914 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.313 -0.945 -12.024 1.00 0.00 C ATOM 325 OH TYR A 24 -3.227 -1.938 -12.186 1.00 0.00 O ATOM 0 H TYR A 24 2.065 0.040 -10.013 1.00 0.00 H new ATOM 0 HA TYR A 24 2.087 2.914 -10.081 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.061 3.155 -11.439 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.216 2.250 -12.396 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.592 1.659 -9.984 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.501 0.295 -13.436 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.292 -0.194 -10.294 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.203 -1.555 -13.731 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.993 -2.472 -12.974 1.00 0.00 H new ATOM 335 N CYS A 25 0.291 2.889 -8.360 1.00 0.00 N ATOM 336 CA CYS A 25 -0.542 2.817 -7.172 1.00 0.00 C ATOM 337 C CYS A 25 -2.005 2.749 -7.614 1.00 0.00 C ATOM 338 O CYS A 25 -2.474 3.613 -8.353 1.00 0.00 O ATOM 339 CB CYS A 25 -0.285 3.993 -6.228 1.00 0.00 C ATOM 340 SG CYS A 25 1.480 4.324 -5.876 1.00 0.00 S ATOM 0 H CYS A 25 0.612 3.827 -8.600 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.293 1.920 -6.605 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.729 4.890 -6.659 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.799 3.803 -5.286 1.00 0.00 H new ATOM 345 N ASP A 26 -2.685 1.714 -7.144 1.00 0.00 N ATOM 346 CA ASP A 26 -4.085 1.522 -7.482 1.00 0.00 C ATOM 347 C ASP A 26 -4.771 2.886 -7.584 1.00 0.00 C ATOM 348 O ASP A 26 -5.060 3.518 -6.570 1.00 0.00 O ATOM 349 CB ASP A 26 -4.806 0.711 -6.404 1.00 0.00 C ATOM 350 CG ASP A 26 -5.963 -0.153 -6.910 1.00 0.00 C ATOM 351 OD1 ASP A 26 -5.767 -1.305 -7.324 1.00 0.00 O ATOM 352 OD2 ASP A 26 -7.123 0.410 -6.866 1.00 0.00 O ATOM 0 H ASP A 26 -2.292 0.999 -6.532 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.133 0.985 -8.429 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.080 0.066 -5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.188 1.398 -5.649 1.00 0.00 H new ATOM 358 N ALA A 27 -5.013 3.299 -8.821 1.00 0.00 N ATOM 359 CA ALA A 27 -5.660 4.576 -9.069 1.00 0.00 C ATOM 360 C ALA A 27 -7.141 4.473 -8.700 1.00 0.00 C ATOM 361 O ALA A 27 -7.877 5.454 -8.789 1.00 0.00 O ATOM 362 CB ALA A 27 -5.451 4.978 -10.530 1.00 0.00 C ATOM 0 H ALA A 27 -4.773 2.772 -9.661 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.219 5.356 -8.449 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.936 5.936 -10.717 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.384 5.066 -10.734 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.884 4.219 -11.182 1.00 0.00 H new ATOM 368 N ALA A 28 -7.535 3.274 -8.293 1.00 0.00 N ATOM 369 CA ALA A 28 -8.915 3.030 -7.909 1.00 0.00 C ATOM 370 C ALA A 28 -8.992 2.840 -6.393 1.00 0.00 C ATOM 371 O ALA A 28 -10.012 2.389 -5.873 1.00 0.00 O ATOM 372 CB ALA A 28 -9.452 1.820 -8.677 1.00 0.00 C ATOM 0 H ALA A 28 -6.922 2.462 -8.221 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.542 3.884 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.487 1.637 -8.389 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.403 2.018 -9.748 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.849 0.943 -8.442 1.00 0.00 H new ATOM 378 N THR A 29 -7.903 3.194 -5.728 1.00 0.00 N ATOM 379 CA THR A 29 -7.835 3.068 -4.282 1.00 0.00 C ATOM 380 C THR A 29 -7.257 4.341 -3.662 1.00 0.00 C ATOM 381 O THR A 29 -6.865 4.346 -2.497 1.00 0.00 O ATOM 382 CB THR A 29 -7.025 1.812 -3.954 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.710 1.237 -2.844 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.635 2.137 -3.406 1.00 0.00 C ATOM 0 H THR A 29 -7.060 3.568 -6.164 1.00 0.00 H new ATOM 0 HA THR A 29 -8.829 2.955 -3.849 1.00 0.00 H new ATOM 0 HB THR A 29 -6.927 1.200 -4.851 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.252 0.416 -2.567 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.103 1.210 -3.190 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.077 2.711 -4.146 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.732 2.721 -2.491 1.00 0.00 H new ATOM 392 N LEU A 30 -7.223 5.392 -4.470 1.00 0.00 N ATOM 393 CA LEU A 30 -6.700 6.669 -4.015 1.00 0.00 C ATOM 394 C LEU A 30 -5.171 6.642 -4.081 1.00 0.00 C ATOM 395 O LEU A 30 -4.505 7.460 -3.451 1.00 0.00 O ATOM 396 CB LEU A 30 -7.250 7.011 -2.630 1.00 0.00 C ATOM 397 CG LEU A 30 -8.741 6.743 -2.414 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.142 7.009 -0.963 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.589 7.550 -3.401 1.00 0.00 C ATOM 0 H LEU A 30 -7.549 5.385 -5.436 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.034 7.473 -4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.688 6.444 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.059 8.066 -2.436 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.932 5.688 -2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.206 6.811 -0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.571 6.357 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.935 8.050 -0.713 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.645 7.343 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.400 8.614 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.327 7.269 -4.421 1.00 0.00 H new ATOM 411 N TRP A 31 -4.662 5.690 -4.849 1.00 0.00 N ATOM 412 CA TRP A 31 -3.224 5.545 -5.005 1.00 0.00 C ATOM 413 C TRP A 31 -2.619 5.312 -3.620 1.00 0.00 C ATOM 414 O TRP A 31 -1.941 6.185 -3.080 1.00 0.00 O ATOM 415 CB TRP A 31 -2.626 6.756 -5.723 1.00 0.00 C ATOM 416 CG TRP A 31 -2.992 6.844 -7.206 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.258 6.464 -8.261 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.220 7.364 -7.759 1.00 0.00 C ATOM 419 NE1 TRP A 31 -2.921 6.699 -9.449 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.150 7.264 -9.134 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.350 7.900 -7.119 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.182 7.680 -9.985 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.371 8.313 -7.984 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.318 8.218 -9.369 1.00 0.00 C ATOM 0 H TRP A 31 -5.219 5.012 -5.370 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.989 4.688 -5.636 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.961 7.664 -5.222 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.541 6.722 -5.629 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.272 6.029 -8.191 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.572 6.495 -10.386 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.425 7.987 -6.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.105 7.590 -11.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.262 8.735 -7.543 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.150 8.558 -9.968 1.00 0.00 H new ATOM 435 N LEU A 32 -2.886 4.130 -3.083 1.00 0.00 N ATOM 436 CA LEU A 32 -2.376 3.772 -1.771 1.00 0.00 C ATOM 437 C LEU A 32 -1.432 2.575 -1.904 1.00 0.00 C ATOM 438 O LEU A 32 -0.380 2.536 -1.270 1.00 0.00 O ATOM 439 CB LEU A 32 -3.530 3.539 -0.793 1.00 0.00 C ATOM 440 CG LEU A 32 -4.126 4.792 -0.149 1.00 0.00 C ATOM 441 CD1 LEU A 32 -3.562 5.008 1.256 1.00 0.00 C ATOM 442 CD2 LEU A 32 -3.923 6.018 -1.042 1.00 0.00 C ATOM 0 H LEU A 32 -3.449 3.408 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.794 4.593 -1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.326 3.012 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.180 2.878 0.000 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.201 4.643 -0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.002 5.905 1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.801 4.147 1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.480 5.126 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.356 6.895 -0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.857 6.180 -1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.411 5.853 -2.002 1.00 0.00 H new ATOM 454 N ARG A 33 -1.844 1.627 -2.734 1.00 0.00 N ATOM 455 CA ARG A 33 -1.049 0.432 -2.958 1.00 0.00 C ATOM 456 C ARG A 33 0.057 0.715 -3.978 1.00 0.00 C ATOM 457 O ARG A 33 0.154 1.822 -4.504 1.00 0.00 O ATOM 458 CB ARG A 33 -1.918 -0.720 -3.466 1.00 0.00 C ATOM 459 CG ARG A 33 -1.975 -1.855 -2.441 1.00 0.00 C ATOM 460 CD ARG A 33 -3.346 -1.914 -1.764 1.00 0.00 C ATOM 461 NE ARG A 33 -3.791 -3.320 -1.644 1.00 0.00 N ATOM 462 CZ ARG A 33 -5.008 -3.693 -1.192 1.00 0.00 C ATOM 463 NH1 ARG A 33 -5.912 -2.765 -0.816 1.00 0.00 N ATOM 464 NH2 ARG A 33 -5.300 -4.979 -1.126 1.00 0.00 N ATOM 0 H ARG A 33 -2.718 1.663 -3.259 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.605 0.145 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.926 -0.358 -3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.517 -1.095 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.767 -2.805 -2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.200 -1.710 -1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.293 -1.455 -0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.071 -1.342 -2.343 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.138 -4.053 -1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.679 -1.774 -0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.829 -3.055 -0.476 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.611 -5.674 -1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.215 -5.278 -0.787 1.00 0.00 H new ATOM 477 N CYS A 34 0.864 -0.307 -4.227 1.00 0.00 N ATOM 478 CA CYS A 34 1.959 -0.182 -5.173 1.00 0.00 C ATOM 479 C CYS A 34 2.014 -1.458 -6.014 1.00 0.00 C ATOM 480 O CYS A 34 2.744 -2.392 -5.685 1.00 0.00 O ATOM 481 CB CYS A 34 3.288 0.095 -4.468 1.00 0.00 C ATOM 482 SG CYS A 34 3.845 1.836 -4.536 1.00 0.00 S ATOM 0 H CYS A 34 0.781 -1.225 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 34 1.784 0.674 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.198 -0.202 -3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.058 -0.536 -4.913 1.00 0.00 H new ATOM 487 N THR A 35 1.232 -1.459 -7.084 1.00 0.00 N ATOM 488 CA THR A 35 1.184 -2.606 -7.975 1.00 0.00 C ATOM 489 C THR A 35 2.363 -2.577 -8.948 1.00 0.00 C ATOM 490 O THR A 35 2.997 -1.538 -9.130 1.00 0.00 O ATOM 491 CB THR A 35 -0.179 -2.605 -8.671 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.628 -3.953 -8.559 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.065 -2.375 -10.180 1.00 0.00 C ATOM 0 H THR A 35 0.627 -0.684 -7.354 1.00 0.00 H new ATOM 0 HA THR A 35 1.284 -3.540 -7.423 1.00 0.00 H new ATOM 0 HB THR A 35 -0.810 -1.832 -8.232 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.507 -4.041 -8.983 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.060 -2.383 -10.626 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.408 -1.411 -10.366 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.538 -3.167 -10.624 1.00 0.00 H new ATOM 501 N CYS A 36 2.623 -3.729 -9.548 1.00 0.00 N ATOM 502 CA CYS A 36 3.716 -3.848 -10.498 1.00 0.00 C ATOM 503 C CYS A 36 3.152 -4.386 -11.815 1.00 0.00 C ATOM 504 O CYS A 36 2.508 -5.434 -11.836 1.00 0.00 O ATOM 505 CB CYS A 36 4.843 -4.731 -9.957 1.00 0.00 C ATOM 506 SG CYS A 36 5.834 -3.975 -8.618 1.00 0.00 S ATOM 0 H CYS A 36 2.096 -4.588 -9.395 1.00 0.00 H new ATOM 0 HA CYS A 36 4.161 -2.868 -10.668 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.412 -5.662 -9.589 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.509 -4.991 -10.780 1.00 0.00 H new ATOM 511 N THR A 37 3.414 -3.644 -12.880 1.00 0.00 N ATOM 512 CA THR A 37 2.940 -4.033 -14.198 1.00 0.00 C ATOM 513 C THR A 37 4.115 -4.165 -15.170 1.00 0.00 C ATOM 514 O THR A 37 5.094 -3.426 -15.070 1.00 0.00 O ATOM 515 CB THR A 37 1.894 -3.011 -14.646 1.00 0.00 C ATOM 516 OG1 THR A 37 2.385 -1.770 -14.146 1.00 0.00 O ATOM 517 CG2 THR A 37 0.553 -3.195 -13.931 1.00 0.00 C ATOM 0 H THR A 37 3.948 -2.775 -12.858 1.00 0.00 H new ATOM 0 HA THR A 37 2.467 -5.014 -14.173 1.00 0.00 H new ATOM 0 HB THR A 37 1.746 -3.091 -15.723 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.323 -1.659 -14.409 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.154 -2.445 -14.285 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.162 -4.190 -14.142 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.695 -3.081 -12.856 1.00 0.00 H new ATOM 525 N ASP A 38 3.979 -5.110 -16.088 1.00 0.00 N ATOM 526 CA ASP A 38 5.016 -5.348 -17.077 1.00 0.00 C ATOM 527 C ASP A 38 6.314 -5.736 -16.366 1.00 0.00 C ATOM 528 O ASP A 38 6.691 -5.115 -15.373 1.00 0.00 O ATOM 529 CB ASP A 38 5.288 -4.089 -17.903 1.00 0.00 C ATOM 530 CG ASP A 38 4.220 -3.757 -18.947 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.948 -4.553 -19.857 1.00 0.00 O ATOM 532 OD2 ASP A 38 3.649 -2.610 -18.797 1.00 0.00 O ATOM 0 H ASP A 38 3.166 -5.720 -16.168 1.00 0.00 H new ATOM 0 HA ASP A 38 4.676 -6.146 -17.737 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.387 -3.242 -17.224 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.246 -4.205 -18.410 1.00 0.00 H new ATOM 538 N CYS A 39 6.960 -6.760 -16.900 1.00 0.00 N ATOM 539 CA CYS A 39 8.208 -7.239 -16.329 1.00 0.00 C ATOM 540 C CYS A 39 8.989 -7.970 -17.423 1.00 0.00 C ATOM 541 O CYS A 39 8.426 -8.335 -18.454 1.00 0.00 O ATOM 542 CB CYS A 39 7.966 -8.129 -15.109 1.00 0.00 C ATOM 543 SG CYS A 39 6.845 -7.418 -13.849 1.00 0.00 S ATOM 0 H CYS A 39 6.643 -7.273 -17.723 1.00 0.00 H new ATOM 0 HA CYS A 39 8.794 -6.393 -15.970 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.553 -9.080 -15.447 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.925 -8.347 -14.640 1.00 0.00 H new ATOM 548 N ASN A 40 10.273 -8.163 -17.161 1.00 0.00 N ATOM 549 CA ASN A 40 11.137 -8.843 -18.111 1.00 0.00 C ATOM 550 C ASN A 40 11.541 -10.204 -17.540 1.00 0.00 C ATOM 551 O ASN A 40 12.664 -10.374 -17.069 1.00 0.00 O ATOM 552 CB ASN A 40 12.414 -8.040 -18.368 1.00 0.00 C ATOM 553 CG ASN A 40 12.274 -7.175 -19.623 1.00 0.00 C ATOM 554 OD1 ASN A 40 12.035 -7.658 -20.717 1.00 0.00 O ATOM 555 ND2 ASN A 40 12.437 -5.874 -19.404 1.00 0.00 N ATOM 0 H ASN A 40 10.736 -7.860 -16.304 1.00 0.00 H new ATOM 0 HA ASN A 40 10.588 -8.955 -19.046 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.629 -7.407 -17.507 1.00 0.00 H new ATOM 0 HB3 ASN A 40 13.258 -8.720 -18.483 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.364 -5.213 -20.178 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.635 -5.536 -18.462 1.00 0.00 H new