USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 273 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 4 SER OG : rot -31:sc= 0.519 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 14 SER OG : rot 108:sc= 1.21 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -14:sc= 0.815 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.211 X(o=-0.21,f=-0.021) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 65:sc= 0.383 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0117 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.455 -2.239 0.274 1.00 0.00 N ATOM 32 CA SER A 4 -4.166 -3.622 -0.088 1.00 0.00 C ATOM 33 C SER A 4 -4.498 -4.565 1.065 1.00 0.00 C ATOM 34 O SER A 4 -4.992 -4.138 2.108 1.00 0.00 O ATOM 35 CB SER A 4 -2.694 -3.772 -0.478 1.00 0.00 C ATOM 36 OG SER A 4 -1.876 -2.890 0.270 1.00 0.00 O ATOM 0 HA SER A 4 -4.789 -3.887 -0.942 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.373 -4.800 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.574 -3.570 -1.542 1.00 0.00 H new ATOM 0 HG SER A 4 -2.381 -2.078 0.485 1.00 0.00 H new ATOM 42 N ASP A 5 -4.222 -5.849 0.867 1.00 0.00 N ATOM 43 CA ASP A 5 -4.489 -6.854 1.889 1.00 0.00 C ATOM 44 C ASP A 5 -3.212 -7.220 2.639 1.00 0.00 C ATOM 45 O ASP A 5 -2.182 -7.506 2.029 1.00 0.00 O ATOM 46 CB ASP A 5 -5.100 -8.106 1.256 1.00 0.00 C ATOM 47 CG ASP A 5 -5.990 -7.781 0.073 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.201 -7.562 0.284 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.475 -7.745 -1.064 1.00 0.00 O ATOM 0 H ASP A 5 -3.814 -6.218 0.008 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.199 -6.433 2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.301 -8.773 0.933 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.680 -8.643 2.007 1.00 0.00 H new ATOM 54 N ARG A 6 -3.287 -7.207 3.966 1.00 0.00 N ATOM 55 CA ARG A 6 -2.137 -7.534 4.800 1.00 0.00 C ATOM 56 C ARG A 6 -2.386 -8.815 5.591 1.00 0.00 C ATOM 57 O ARG A 6 -1.446 -9.504 5.987 1.00 0.00 O ATOM 58 CB ARG A 6 -1.829 -6.382 5.758 1.00 0.00 C ATOM 59 CG ARG A 6 -3.061 -5.600 6.184 1.00 0.00 C ATOM 60 CD ARG A 6 -3.383 -4.487 5.199 1.00 0.00 C ATOM 61 NE ARG A 6 -2.669 -3.253 5.514 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.514 -2.253 4.653 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.022 -2.342 3.431 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.851 -1.162 5.013 1.00 0.00 N ATOM 0 H ARG A 6 -4.133 -6.973 4.487 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.279 -7.692 4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.337 -6.780 6.645 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.124 -5.702 5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.913 -6.276 6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.899 -5.175 7.175 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.123 -4.809 4.191 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.456 -4.296 5.206 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.267 -3.153 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.533 -3.179 3.151 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.902 -1.573 2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.459 -1.090 5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.733 -0.395 4.351 1.00 0.00 H new ATOM 78 N ALA A 7 -3.658 -9.127 5.818 1.00 0.00 N ATOM 79 CA ALA A 7 -4.030 -10.325 6.560 1.00 0.00 C ATOM 80 C ALA A 7 -3.355 -11.562 5.979 1.00 0.00 C ATOM 81 O ALA A 7 -2.703 -11.495 4.937 1.00 0.00 O ATOM 82 CB ALA A 7 -5.542 -10.497 6.560 1.00 0.00 C ATOM 0 H ALA A 7 -4.448 -8.566 5.499 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.689 -10.207 7.588 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.806 -11.396 7.118 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.007 -9.630 7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.898 -10.589 5.534 1.00 0.00 H new ATOM 88 N HIS A 8 -3.514 -12.692 6.661 1.00 0.00 N ATOM 89 CA HIS A 8 -2.919 -13.946 6.213 1.00 0.00 C ATOM 90 C HIS A 8 -3.318 -14.252 4.772 1.00 0.00 C ATOM 91 O HIS A 8 -2.600 -14.946 4.053 1.00 0.00 O ATOM 92 CB HIS A 8 -3.348 -15.094 7.127 1.00 0.00 C ATOM 93 CG HIS A 8 -2.421 -15.318 8.282 1.00 0.00 C ATOM 94 ND1 HIS A 8 -2.442 -14.545 9.424 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.444 -16.235 8.469 1.00 0.00 C ATOM 96 CE1 HIS A 8 -1.516 -14.976 10.262 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.896 -16.002 9.706 1.00 0.00 N ATOM 0 H HIS A 8 -4.050 -12.765 7.526 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.835 -13.841 6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.348 -14.889 7.509 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.412 -16.010 6.540 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.150 -17.007 7.774 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.302 -14.561 11.236 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.134 -16.534 10.127 1.00 0.00 H new ATOM 105 N GLY A 9 -4.468 -13.728 4.357 1.00 0.00 N ATOM 106 CA GLY A 9 -4.942 -13.957 3.005 1.00 0.00 C ATOM 107 C GLY A 9 -6.297 -14.636 2.972 1.00 0.00 C ATOM 108 O GLY A 9 -7.236 -14.133 2.355 1.00 0.00 O ATOM 0 H GLY A 9 -5.079 -13.149 4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.004 -13.004 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.218 -14.571 2.469 1.00 0.00 H new ATOM 112 N HIS A 10 -6.399 -15.782 3.637 1.00 0.00 N ATOM 113 CA HIS A 10 -7.649 -16.532 3.681 1.00 0.00 C ATOM 114 C HIS A 10 -8.609 -15.928 4.703 1.00 0.00 C ATOM 115 O HIS A 10 -9.739 -16.392 4.857 1.00 0.00 O ATOM 116 CB HIS A 10 -7.379 -17.997 4.022 1.00 0.00 C ATOM 117 CG HIS A 10 -6.710 -18.755 2.917 1.00 0.00 C ATOM 118 ND1 HIS A 10 -7.170 -19.968 2.449 1.00 0.00 N ATOM 119 CD2 HIS A 10 -5.608 -18.465 2.185 1.00 0.00 C ATOM 120 CE1 HIS A 10 -6.381 -20.392 1.478 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.425 -19.498 1.298 1.00 0.00 N ATOM 0 H HIS A 10 -5.631 -16.212 4.153 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.112 -16.476 2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.755 -18.045 4.914 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.323 -18.485 4.267 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.989 -17.586 2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.498 -21.313 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.673 -19.564 0.612 1.00 0.00 H new ATOM 129 N ILE A 11 -8.150 -14.893 5.399 1.00 0.00 N ATOM 130 CA ILE A 11 -8.968 -14.228 6.405 1.00 0.00 C ATOM 131 C ILE A 11 -9.935 -13.240 5.762 1.00 0.00 C ATOM 132 O ILE A 11 -11.098 -13.146 6.158 1.00 0.00 O ATOM 133 CB ILE A 11 -8.098 -13.481 7.433 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.136 -14.451 8.121 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.975 -12.779 8.459 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.710 -15.090 9.366 1.00 0.00 C ATOM 0 H ILE A 11 -7.217 -14.497 5.285 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.534 -15.006 6.916 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.510 -12.727 6.909 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.857 -15.234 7.416 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.222 -13.918 8.384 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.345 -12.256 9.179 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.623 -12.062 7.954 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.586 -13.516 8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.973 -15.765 9.801 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.963 -14.315 10.089 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.608 -15.651 9.106 1.00 0.00 H new ATOM 148 N CYS A 12 -9.449 -12.507 4.766 1.00 0.00 N ATOM 149 CA CYS A 12 -10.270 -11.527 4.065 1.00 0.00 C ATOM 150 C CYS A 12 -11.375 -12.214 3.268 1.00 0.00 C ATOM 151 O CYS A 12 -12.537 -11.812 3.324 1.00 0.00 O ATOM 152 CB CYS A 12 -9.404 -10.680 3.132 1.00 0.00 C ATOM 153 SG CYS A 12 -7.867 -10.068 3.894 1.00 0.00 S ATOM 0 H CYS A 12 -8.490 -12.573 4.426 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.733 -10.878 4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.150 -11.272 2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.989 -9.828 2.785 1.00 0.00 H new ATOM 158 N GLU A 13 -11.004 -13.253 2.526 1.00 0.00 N ATOM 159 CA GLU A 13 -11.963 -13.995 1.716 1.00 0.00 C ATOM 160 C GLU A 13 -12.969 -14.728 2.600 1.00 0.00 C ATOM 161 O GLU A 13 -14.179 -14.624 2.400 1.00 0.00 O ATOM 162 CB GLU A 13 -11.238 -14.995 0.813 1.00 0.00 C ATOM 163 CG GLU A 13 -10.878 -14.432 -0.551 1.00 0.00 C ATOM 164 CD GLU A 13 -11.791 -14.940 -1.651 1.00 0.00 C ATOM 165 OE1 GLU A 13 -13.020 -14.975 -1.433 1.00 0.00 O ATOM 166 OE2 GLU A 13 -11.275 -15.302 -2.729 1.00 0.00 O ATOM 0 H GLU A 13 -10.046 -13.600 2.469 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.503 -13.281 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.328 -15.328 1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.868 -15.874 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.928 -13.344 -0.516 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.847 -14.696 -0.788 1.00 0.00 H new ATOM 173 N SER A 14 -12.458 -15.470 3.578 1.00 0.00 N ATOM 174 CA SER A 14 -13.309 -16.224 4.490 1.00 0.00 C ATOM 175 C SER A 14 -14.268 -15.296 5.230 1.00 0.00 C ATOM 176 O SER A 14 -15.341 -15.714 5.668 1.00 0.00 O ATOM 177 CB SER A 14 -12.456 -17.001 5.494 1.00 0.00 C ATOM 178 OG SER A 14 -11.741 -18.044 4.856 1.00 0.00 O ATOM 0 H SER A 14 -11.459 -15.565 3.759 1.00 0.00 H new ATOM 0 HA SER A 14 -13.895 -16.929 3.901 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.757 -16.323 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 14 -13.095 -17.417 6.273 1.00 0.00 H new ATOM 0 HG SER A 14 -10.789 -17.813 4.818 1.00 0.00 H new ATOM 184 N PHE A 15 -13.873 -14.035 5.367 1.00 0.00 N ATOM 185 CA PHE A 15 -14.696 -13.047 6.055 1.00 0.00 C ATOM 186 C PHE A 15 -14.945 -11.832 5.166 1.00 0.00 C ATOM 187 O PHE A 15 -14.952 -10.694 5.636 1.00 0.00 O ATOM 188 CB PHE A 15 -14.022 -12.609 7.357 1.00 0.00 C ATOM 189 CG PHE A 15 -14.001 -13.680 8.411 1.00 0.00 C ATOM 190 CD1 PHE A 15 -12.975 -14.611 8.450 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.006 -13.756 9.361 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.954 -15.597 9.418 1.00 0.00 C ATOM 193 CE2 PHE A 15 -14.990 -14.740 10.331 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.961 -15.662 10.360 1.00 0.00 C ATOM 0 H PHE A 15 -12.988 -13.673 5.011 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.656 -13.509 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -12.998 -12.302 7.142 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.541 -11.734 7.749 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.184 -14.565 7.716 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -15.812 -13.037 9.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -12.149 -16.317 9.438 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.780 -14.788 11.065 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.945 -16.431 11.118 1.00 0.00 H new ATOM 204 N LYS A 16 -15.150 -12.083 3.877 1.00 0.00 N ATOM 205 CA LYS A 16 -15.401 -11.012 2.920 1.00 0.00 C ATOM 206 C LYS A 16 -16.755 -10.358 3.177 1.00 0.00 C ATOM 207 O LYS A 16 -16.875 -9.133 3.168 1.00 0.00 O ATOM 208 CB LYS A 16 -15.350 -11.556 1.490 1.00 0.00 C ATOM 209 CG LYS A 16 -16.300 -10.852 0.537 1.00 0.00 C ATOM 210 CD LYS A 16 -15.981 -9.370 0.425 1.00 0.00 C ATOM 211 CE LYS A 16 -15.511 -9.006 -0.975 1.00 0.00 C ATOM 212 NZ LYS A 16 -16.634 -8.999 -1.953 1.00 0.00 N ATOM 0 H LYS A 16 -15.147 -13.019 3.471 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.623 -10.258 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.332 -11.462 1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.587 -12.620 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.237 -11.314 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -17.325 -10.979 0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.866 -8.786 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.210 -9.107 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -15.040 -8.023 -0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.751 -9.717 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -16.273 -8.746 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.068 -9.944 -1.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -17.347 -8.302 -1.658 1.00 0.00 H new ATOM 226 N SER A 17 -17.771 -11.183 3.408 1.00 0.00 N ATOM 227 CA SER A 17 -19.117 -10.684 3.666 1.00 0.00 C ATOM 228 C SER A 17 -19.232 -10.140 5.087 1.00 0.00 C ATOM 229 O SER A 17 -20.267 -9.600 5.476 1.00 0.00 O ATOM 230 CB SER A 17 -20.146 -11.795 3.449 1.00 0.00 C ATOM 231 OG SER A 17 -21.434 -11.389 3.879 1.00 0.00 O ATOM 0 H SER A 17 -17.688 -12.200 3.422 1.00 0.00 H new ATOM 0 HA SER A 17 -19.317 -9.872 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 17 -20.179 -12.063 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.842 -12.688 3.995 1.00 0.00 H new ATOM 0 HG SER A 17 -21.356 -10.580 4.426 1.00 0.00 H new ATOM 237 N PHE A 18 -18.159 -10.286 5.858 1.00 0.00 N ATOM 238 CA PHE A 18 -18.138 -9.811 7.236 1.00 0.00 C ATOM 239 C PHE A 18 -17.530 -8.413 7.321 1.00 0.00 C ATOM 240 O PHE A 18 -17.497 -7.801 8.389 1.00 0.00 O ATOM 241 CB PHE A 18 -17.346 -10.777 8.119 1.00 0.00 C ATOM 242 CG PHE A 18 -17.993 -12.125 8.263 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.021 -13.012 7.199 1.00 0.00 C ATOM 244 CD2 PHE A 18 -18.574 -12.505 9.462 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.616 -14.253 7.328 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.170 -13.745 9.597 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.192 -14.619 8.529 1.00 0.00 C ATOM 0 H PHE A 18 -17.293 -10.729 5.551 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.167 -9.763 7.593 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.348 -10.905 7.700 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.222 -10.335 9.108 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.573 -12.730 6.258 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -18.561 -11.825 10.301 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.631 -14.935 6.491 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.618 -14.030 10.538 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.659 -15.587 8.632 1.00 0.00 H new ATOM 257 N CYS A 19 -17.050 -7.915 6.187 1.00 0.00 N ATOM 258 CA CYS A 19 -16.442 -6.591 6.130 1.00 0.00 C ATOM 259 C CYS A 19 -17.433 -5.518 6.574 1.00 0.00 C ATOM 260 O CYS A 19 -17.039 -4.438 7.015 1.00 0.00 O ATOM 261 CB CYS A 19 -15.951 -6.292 4.712 1.00 0.00 C ATOM 262 SG CYS A 19 -14.236 -6.817 4.393 1.00 0.00 S ATOM 0 H CYS A 19 -17.070 -8.408 5.295 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.591 -6.580 6.811 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.610 -6.787 3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.032 -5.220 4.529 1.00 0.00 H new ATOM 267 N LYS A 20 -18.720 -5.824 6.453 1.00 0.00 N ATOM 268 CA LYS A 20 -19.768 -4.888 6.843 1.00 0.00 C ATOM 269 C LYS A 20 -20.246 -5.167 8.264 1.00 0.00 C ATOM 270 O LYS A 20 -21.345 -4.767 8.649 1.00 0.00 O ATOM 271 CB LYS A 20 -20.947 -4.978 5.870 1.00 0.00 C ATOM 272 CG LYS A 20 -21.465 -6.392 5.671 1.00 0.00 C ATOM 273 CD LYS A 20 -22.928 -6.511 6.063 1.00 0.00 C ATOM 274 CE LYS A 20 -23.082 -6.913 7.522 1.00 0.00 C ATOM 275 NZ LYS A 20 -23.903 -8.147 7.673 1.00 0.00 N ATOM 0 H LYS A 20 -19.063 -6.713 6.088 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.352 -3.881 6.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.759 -4.351 6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.643 -4.572 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.342 -6.682 4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.871 -7.085 6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.431 -5.559 5.892 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.417 -7.249 5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.097 -7.076 7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.546 -6.098 8.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -23.985 -8.388 8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -24.851 -7.984 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -23.447 -8.932 7.165 1.00 0.00 H new ATOM 289 N ASP A 21 -19.413 -5.853 9.039 1.00 0.00 N ATOM 290 CA ASP A 21 -19.750 -6.183 10.419 1.00 0.00 C ATOM 291 C ASP A 21 -19.502 -4.991 11.339 1.00 0.00 C ATOM 292 O ASP A 21 -18.447 -4.360 11.282 1.00 0.00 O ATOM 293 CB ASP A 21 -18.933 -7.386 10.892 1.00 0.00 C ATOM 294 CG ASP A 21 -19.360 -7.874 12.263 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.553 -7.725 12.599 1.00 0.00 O ATOM 296 OD2 ASP A 21 -18.501 -8.403 12.999 1.00 0.00 O ATOM 0 H ASP A 21 -18.500 -6.191 8.735 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.810 -6.435 10.458 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.037 -8.198 10.172 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.877 -7.117 10.918 1.00 0.00 H new ATOM 301 N SER A 22 -20.482 -4.688 12.184 1.00 0.00 N ATOM 302 CA SER A 22 -20.373 -3.569 13.112 1.00 0.00 C ATOM 303 C SER A 22 -19.555 -3.959 14.339 1.00 0.00 C ATOM 304 O SER A 22 -19.330 -3.145 15.234 1.00 0.00 O ATOM 305 CB SER A 22 -21.763 -3.096 13.540 1.00 0.00 C ATOM 306 OG SER A 22 -22.584 -4.192 13.907 1.00 0.00 O ATOM 0 H SER A 22 -21.361 -5.202 12.245 1.00 0.00 H new ATOM 0 HA SER A 22 -19.862 -2.753 12.601 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.674 -2.407 14.380 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.230 -2.545 12.724 1.00 0.00 H new ATOM 0 HG SER A 22 -23.466 -3.863 14.178 1.00 0.00 H new ATOM 312 N GLY A 23 -19.112 -5.212 14.373 1.00 0.00 N ATOM 313 CA GLY A 23 -18.324 -5.690 15.495 1.00 0.00 C ATOM 314 C GLY A 23 -16.834 -5.640 15.220 1.00 0.00 C ATOM 315 O GLY A 23 -16.405 -5.155 14.172 1.00 0.00 O ATOM 0 H GLY A 23 -19.284 -5.905 13.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.548 -5.088 16.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.613 -6.715 15.728 1.00 0.00 H new ATOM 319 N ARG A 24 -16.043 -6.141 16.163 1.00 0.00 N ATOM 320 CA ARG A 24 -14.592 -6.149 16.018 1.00 0.00 C ATOM 321 C ARG A 24 -14.178 -6.854 14.730 1.00 0.00 C ATOM 322 O ARG A 24 -13.271 -6.407 14.030 1.00 0.00 O ATOM 323 CB ARG A 24 -13.942 -6.836 17.220 1.00 0.00 C ATOM 324 CG ARG A 24 -14.389 -8.275 17.414 1.00 0.00 C ATOM 325 CD ARG A 24 -14.254 -8.710 18.865 1.00 0.00 C ATOM 326 NE ARG A 24 -13.235 -9.742 19.035 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.836 -10.193 20.219 1.00 0.00 C ATOM 328 NH1 ARG A 24 -13.366 -9.704 21.331 1.00 0.00 N ATOM 329 NH2 ARG A 24 -11.903 -11.134 20.291 1.00 0.00 N ATOM 0 H ARG A 24 -16.382 -6.547 17.035 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.251 -5.115 15.971 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.859 -6.814 17.098 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.173 -6.268 18.121 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.426 -8.381 17.096 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.793 -8.931 16.779 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.001 -7.846 19.480 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.213 -9.086 19.221 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.806 -10.138 18.199 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.082 -8.980 21.279 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.058 -10.052 22.239 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.492 -11.511 19.437 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.597 -11.480 21.200 1.00 0.00 H new ATOM 343 N ASN A 25 -14.849 -7.960 14.425 1.00 0.00 N ATOM 344 CA ASN A 25 -14.550 -8.728 13.221 1.00 0.00 C ATOM 345 C ASN A 25 -14.528 -7.825 11.991 1.00 0.00 C ATOM 346 O ASN A 25 -13.670 -7.965 11.121 1.00 0.00 O ATOM 347 CB ASN A 25 -15.583 -9.841 13.032 1.00 0.00 C ATOM 348 CG ASN A 25 -15.170 -11.133 13.710 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.599 -12.023 13.079 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.458 -11.243 15.001 1.00 0.00 N ATOM 0 H ASN A 25 -15.603 -8.345 14.994 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.562 -9.174 13.340 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.543 -9.514 13.432 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.727 -10.022 11.967 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.205 -12.090 15.510 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -15.932 -10.480 15.485 1.00 0.00 H new ATOM 357 N GLY A 26 -15.479 -6.898 11.927 1.00 0.00 N ATOM 358 CA GLY A 26 -15.550 -5.985 10.801 1.00 0.00 C ATOM 359 C GLY A 26 -14.402 -4.996 10.783 1.00 0.00 C ATOM 360 O GLY A 26 -13.780 -4.774 9.743 1.00 0.00 O ATOM 0 H GLY A 26 -16.201 -6.763 12.635 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.547 -6.557 9.873 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.494 -5.441 10.837 1.00 0.00 H new ATOM 364 N VAL A 27 -14.120 -4.397 11.936 1.00 0.00 N ATOM 365 CA VAL A 27 -13.040 -3.425 12.048 1.00 0.00 C ATOM 366 C VAL A 27 -11.707 -4.033 11.626 1.00 0.00 C ATOM 367 O VAL A 27 -10.952 -3.432 10.861 1.00 0.00 O ATOM 368 CB VAL A 27 -12.914 -2.890 13.487 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.882 -1.774 13.554 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.265 -2.409 13.996 1.00 0.00 C ATOM 0 H VAL A 27 -14.625 -4.568 12.806 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.287 -2.599 11.381 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.577 -3.703 14.130 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.807 -1.409 14.578 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.913 -2.155 13.233 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.186 -0.957 12.899 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.158 -2.034 15.014 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.633 -1.610 13.352 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.973 -3.238 13.987 1.00 0.00 H new ATOM 380 N LYS A 28 -11.423 -5.230 12.128 1.00 0.00 N ATOM 381 CA LYS A 28 -10.182 -5.922 11.803 1.00 0.00 C ATOM 382 C LYS A 28 -10.130 -6.276 10.320 1.00 0.00 C ATOM 383 O LYS A 28 -9.053 -6.353 9.727 1.00 0.00 O ATOM 384 CB LYS A 28 -10.046 -7.192 12.646 1.00 0.00 C ATOM 385 CG LYS A 28 -9.849 -6.920 14.127 1.00 0.00 C ATOM 386 CD LYS A 28 -8.541 -6.194 14.392 1.00 0.00 C ATOM 387 CE LYS A 28 -8.300 -6.002 15.882 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.232 -5.000 16.147 1.00 0.00 N ATOM 0 H LYS A 28 -12.037 -5.741 12.762 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.352 -5.253 12.029 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.938 -7.804 12.513 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.202 -7.775 12.277 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.680 -6.322 14.502 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.861 -7.862 14.675 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.716 -6.760 13.959 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.556 -5.223 13.897 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.225 -5.682 16.361 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.022 -6.956 16.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.098 -4.898 17.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.342 -5.317 15.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.508 -4.083 15.741 1.00 0.00 H new ATOM 402 N LEU A 29 -11.298 -6.489 9.726 1.00 0.00 N ATOM 403 CA LEU A 29 -11.386 -6.834 8.311 1.00 0.00 C ATOM 404 C LEU A 29 -10.993 -5.647 7.436 1.00 0.00 C ATOM 405 O LEU A 29 -10.224 -5.791 6.486 1.00 0.00 O ATOM 406 CB LEU A 29 -12.803 -7.291 7.963 1.00 0.00 C ATOM 407 CG LEU A 29 -13.127 -8.756 8.258 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.626 -9.000 8.170 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.379 -9.671 7.299 1.00 0.00 C ATOM 0 H LEU A 29 -12.198 -6.429 10.202 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.691 -7.651 8.118 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.509 -6.666 8.510 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.972 -7.109 6.902 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.802 -8.982 9.273 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.837 -10.048 8.383 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.140 -8.371 8.897 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.976 -8.756 7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.621 -10.710 7.524 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.673 -9.443 6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.306 -9.517 7.411 1.00 0.00 H new ATOM 421 N ARG A 30 -11.526 -4.475 7.765 1.00 0.00 N ATOM 422 CA ARG A 30 -11.231 -3.263 7.011 1.00 0.00 C ATOM 423 C ARG A 30 -9.785 -2.825 7.228 1.00 0.00 C ATOM 424 O ARG A 30 -9.246 -2.027 6.462 1.00 0.00 O ATOM 425 CB ARG A 30 -12.182 -2.137 7.420 1.00 0.00 C ATOM 426 CG ARG A 30 -13.641 -2.429 7.108 1.00 0.00 C ATOM 427 CD ARG A 30 -14.348 -1.202 6.553 1.00 0.00 C ATOM 428 NE ARG A 30 -15.361 -0.692 7.474 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.367 0.090 7.099 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.496 0.448 5.829 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.249 0.514 7.996 1.00 0.00 N ATOM 0 H ARG A 30 -12.164 -4.339 8.549 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.372 -3.482 5.952 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.077 -1.955 8.490 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.887 -1.220 6.910 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.704 -3.244 6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.148 -2.764 8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.615 -0.421 6.352 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.816 -1.453 5.601 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.292 -0.950 8.458 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.822 0.123 5.136 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.270 1.049 5.545 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.154 0.239 8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.021 1.115 7.707 1.00 0.00 H new ATOM 445 N ALA A 31 -9.164 -3.354 8.277 1.00 0.00 N ATOM 446 CA ALA A 31 -7.781 -3.020 8.595 1.00 0.00 C ATOM 447 C ALA A 31 -6.815 -4.000 7.939 1.00 0.00 C ATOM 448 O ALA A 31 -5.893 -3.598 7.230 1.00 0.00 O ATOM 449 CB ALA A 31 -7.575 -3.002 10.102 1.00 0.00 C ATOM 0 H ALA A 31 -9.597 -4.016 8.921 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.573 -2.026 8.199 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.538 -2.751 10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.233 -2.257 10.550 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.807 -3.985 10.513 1.00 0.00 H new ATOM 455 N ASN A 32 -7.032 -5.289 8.180 1.00 0.00 N ATOM 456 CA ASN A 32 -6.179 -6.327 7.613 1.00 0.00 C ATOM 457 C ASN A 32 -6.520 -6.570 6.146 1.00 0.00 C ATOM 458 O ASN A 32 -5.770 -7.228 5.423 1.00 0.00 O ATOM 459 CB ASN A 32 -6.328 -7.628 8.405 1.00 0.00 C ATOM 460 CG ASN A 32 -5.965 -7.459 9.868 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.847 -7.066 10.200 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.912 -7.757 10.750 1.00 0.00 N ATOM 0 H ASN A 32 -7.791 -5.640 8.764 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.145 -5.987 7.676 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.356 -7.982 8.327 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.692 -8.395 7.962 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.727 -7.663 11.749 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.825 -8.079 10.429 1.00 0.00 H new ATOM 469 N CYS A 33 -7.655 -6.034 5.711 1.00 0.00 N ATOM 470 CA CYS A 33 -8.097 -6.192 4.330 1.00 0.00 C ATOM 471 C CYS A 33 -8.706 -4.896 3.803 1.00 0.00 C ATOM 472 O CYS A 33 -9.881 -4.852 3.438 1.00 0.00 O ATOM 473 CB CYS A 33 -9.116 -7.327 4.225 1.00 0.00 C ATOM 474 SG CYS A 33 -8.732 -8.771 5.268 1.00 0.00 S ATOM 0 H CYS A 33 -8.286 -5.486 6.295 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.226 -6.438 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.099 -6.945 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.179 -7.649 3.186 1.00 0.00 H new ATOM 479 N LYS A 34 -7.898 -3.841 3.766 1.00 0.00 N ATOM 480 CA LYS A 34 -8.355 -2.544 3.282 1.00 0.00 C ATOM 481 C LYS A 34 -8.821 -2.637 1.833 1.00 0.00 C ATOM 482 O LYS A 34 -9.560 -1.778 1.351 1.00 0.00 O ATOM 483 CB LYS A 34 -7.234 -1.508 3.403 1.00 0.00 C ATOM 484 CG LYS A 34 -6.540 -1.518 4.753 1.00 0.00 C ATOM 485 CD LYS A 34 -6.239 -0.109 5.236 1.00 0.00 C ATOM 486 CE LYS A 34 -4.749 0.192 5.184 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.484 1.638 4.947 1.00 0.00 N ATOM 0 H LYS A 34 -6.923 -3.859 4.066 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.199 -2.231 3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.495 -1.692 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.647 -0.515 3.224 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.169 -2.027 5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.612 -2.085 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.778 0.611 4.620 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.600 0.012 6.257 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.284 -0.114 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.287 -0.397 4.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.458 1.803 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.906 1.924 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.903 2.198 5.716 1.00 0.00 H new ATOM 501 N LYS A 35 -8.388 -3.686 1.143 1.00 0.00 N ATOM 502 CA LYS A 35 -8.763 -3.894 -0.251 1.00 0.00 C ATOM 503 C LYS A 35 -10.003 -4.776 -0.355 1.00 0.00 C ATOM 504 O LYS A 35 -11.008 -4.385 -0.949 1.00 0.00 O ATOM 505 CB LYS A 35 -7.605 -4.531 -1.022 1.00 0.00 C ATOM 506 CG LYS A 35 -7.947 -4.870 -2.463 1.00 0.00 C ATOM 507 CD LYS A 35 -7.595 -6.310 -2.796 1.00 0.00 C ATOM 508 CE LYS A 35 -8.725 -7.002 -3.541 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.309 -8.331 -4.070 1.00 0.00 N ATOM 0 H LYS A 35 -7.776 -4.406 1.527 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.992 -2.922 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.754 -3.851 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.294 -5.440 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.011 -4.706 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.410 -4.199 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.690 -6.333 -3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.377 -6.854 -1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.577 -7.128 -2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.057 -6.371 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.107 -8.770 -4.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.512 -8.209 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.017 -8.943 -3.281 1.00 0.00 H new ATOM 523 N THR A 36 -9.926 -5.969 0.228 1.00 0.00 N ATOM 524 CA THR A 36 -11.042 -6.906 0.201 1.00 0.00 C ATOM 525 C THR A 36 -12.332 -6.237 0.662 1.00 0.00 C ATOM 526 O THR A 36 -13.424 -6.604 0.225 1.00 0.00 O ATOM 527 CB THR A 36 -10.767 -8.133 1.091 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.474 -8.672 0.794 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.829 -9.202 0.881 1.00 0.00 C ATOM 0 H THR A 36 -9.102 -6.309 0.724 1.00 0.00 H new ATOM 0 HA THR A 36 -11.155 -7.234 -0.832 1.00 0.00 H new ATOM 0 HB THR A 36 -10.797 -7.814 2.133 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.784 -8.021 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.614 -10.059 1.520 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.808 -8.797 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.826 -9.518 -0.162 1.00 0.00 H new ATOM 537 N CYS A 37 -12.201 -5.255 1.547 1.00 0.00 N ATOM 538 CA CYS A 37 -13.356 -4.534 2.067 1.00 0.00 C ATOM 539 C CYS A 37 -13.719 -3.361 1.162 1.00 0.00 C ATOM 540 O CYS A 37 -14.882 -2.973 1.066 1.00 0.00 O ATOM 541 CB CYS A 37 -13.074 -4.031 3.484 1.00 0.00 C ATOM 542 SG CYS A 37 -12.993 -5.348 4.739 1.00 0.00 S ATOM 0 H CYS A 37 -11.305 -4.940 1.919 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.200 -5.223 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.130 -3.486 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.851 -3.321 3.767 1.00 0.00 H new ATOM 547 N GLY A 38 -12.713 -2.800 0.497 1.00 0.00 N ATOM 548 CA GLY A 38 -12.945 -1.677 -0.392 1.00 0.00 C ATOM 549 C GLY A 38 -12.743 -0.341 0.296 1.00 0.00 C ATOM 550 O GLY A 38 -13.707 0.314 0.693 1.00 0.00 O ATOM 0 H GLY A 38 -11.741 -3.104 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.271 -1.748 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.961 -1.731 -0.783 1.00 0.00 H new ATOM 554 N LEU A 39 -11.486 0.064 0.438 1.00 0.00 N ATOM 555 CA LEU A 39 -11.159 1.331 1.085 1.00 0.00 C ATOM 556 C LEU A 39 -10.128 2.107 0.271 1.00 0.00 C ATOM 557 O LEU A 39 -9.631 3.145 0.708 1.00 0.00 O ATOM 558 CB LEU A 39 -10.628 1.083 2.498 1.00 0.00 C ATOM 559 CG LEU A 39 -11.628 0.501 3.498 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.923 -0.411 4.489 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.364 1.616 4.226 1.00 0.00 C ATOM 0 H LEU A 39 -10.677 -0.466 0.114 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.070 1.926 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.776 0.406 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.255 2.027 2.895 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.359 -0.091 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.651 -0.816 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.443 -1.229 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.169 0.157 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.071 1.184 4.934 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.646 2.235 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.903 2.229 3.503 1.00 0.00 H new ATOM 573 N CYS A 40 -9.813 1.598 -0.915 1.00 0.00 N ATOM 574 CA CYS A 40 -8.843 2.243 -1.792 1.00 0.00 C ATOM 575 C CYS A 40 -9.397 3.553 -2.345 1.00 0.00 C ATOM 576 O CYS A 40 -8.981 4.014 -3.408 1.00 0.00 O ATOM 577 CB CYS A 40 -8.464 1.310 -2.943 1.00 0.00 C ATOM 578 SG CYS A 40 -8.092 -0.397 -2.425 1.00 0.00 S ATOM 0 H CYS A 40 -10.216 0.740 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.951 2.465 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.281 1.290 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.595 1.720 -3.458 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.785 -1.110 -3.468 1.00 0.00 H new