USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 290 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 9 HIS : no HE2:sc= 0.234 K(o=-1.8,f=-7.3!) USER MOD Set 1.2: A 12 GLN : amide:sc= -2.03! X(o=-1.8!,f=-2.2) USER MOD Single : A 1 VAL N :NH3+ 174:sc= -0.458 (180deg=-0.638) USER MOD Single : A 4 ASN : amide:sc=-0.000849 K(o=-0.00085,f=-0.7) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 56:sc= 0.0384 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0892) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0.945 (180deg=0.872) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= -0.523 (180deg=-2.41!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.163 F(o=-0.69,f=-0.16) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0704) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 176:sc= -0.156 (180deg=-0.205) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.342 -7.298 -5.511 1.00 0.00 N ATOM 2 CA VAL A 1 -4.742 -6.060 -4.805 1.00 0.00 C ATOM 3 C VAL A 1 -3.522 -5.275 -4.327 1.00 0.00 C ATOM 4 O VAL A 1 -3.580 -4.558 -3.329 1.00 0.00 O ATOM 5 CB VAL A 1 -5.661 -6.366 -3.608 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.999 -6.896 -4.092 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.002 -7.356 -2.666 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.189 -7.859 -5.734 1.00 0.00 H new ATOM 0 H2 VAL A 1 -3.848 -7.051 -6.392 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.708 -7.855 -4.903 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.293 -5.451 -5.521 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.834 -5.440 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.638 -7.108 -3.235 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.478 -6.150 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.843 -7.811 -4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.668 -7.559 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.797 -8.284 -3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.067 -6.937 -2.294 1.00 0.00 H new ATOM 19 N GLY A 2 -2.417 -5.401 -5.050 1.00 0.00 N ATOM 20 CA GLY A 2 -1.203 -4.715 -4.663 1.00 0.00 C ATOM 21 C GLY A 2 -0.962 -3.477 -5.498 1.00 0.00 C ATOM 22 O GLY A 2 -1.711 -3.197 -6.437 1.00 0.00 O ATOM 0 H GLY A 2 -2.341 -5.965 -5.896 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.263 -4.437 -3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.355 -5.392 -4.766 1.00 0.00 H new ATOM 26 N ILE A 3 0.074 -2.726 -5.155 1.00 0.00 N ATOM 27 CA ILE A 3 0.426 -1.527 -5.896 1.00 0.00 C ATOM 28 C ILE A 3 1.888 -1.566 -6.319 1.00 0.00 C ATOM 29 O ILE A 3 2.695 -2.302 -5.748 1.00 0.00 O ATOM 30 CB ILE A 3 0.158 -0.244 -5.078 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.844 -0.320 -3.711 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.338 -0.019 -4.918 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.603 0.897 -2.842 1.00 0.00 C ATOM 0 H ILE A 3 0.687 -2.928 -4.365 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.208 -1.503 -6.782 1.00 0.00 H new ATOM 0 HB ILE A 3 0.577 0.604 -5.620 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.490 -1.207 -3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.917 -0.444 -3.859 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.510 0.889 -4.339 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.797 0.085 -5.901 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.780 -0.869 -4.399 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.119 0.772 -1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.982 1.785 -3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.466 1.010 -2.663 1.00 0.00 H new ATOM 45 N ASN A 4 2.212 -0.756 -7.315 1.00 0.00 N ATOM 46 CA ASN A 4 3.549 -0.711 -7.910 1.00 0.00 C ATOM 47 C ASN A 4 4.515 0.126 -7.074 1.00 0.00 C ATOM 48 O ASN A 4 5.305 0.906 -7.610 1.00 0.00 O ATOM 49 CB ASN A 4 3.460 -0.126 -9.324 1.00 0.00 C ATOM 50 CG ASN A 4 2.653 1.163 -9.364 1.00 0.00 C ATOM 51 OD1 ASN A 4 1.446 1.139 -9.598 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.302 2.287 -9.109 1.00 0.00 N ATOM 0 H ASN A 4 1.553 -0.104 -7.740 1.00 0.00 H new ATOM 0 HA ASN A 4 3.933 -1.730 -7.945 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.465 0.065 -9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.004 -0.859 -9.990 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.800 3.175 -9.102 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.304 2.266 -8.920 1.00 0.00 H new ATOM 59 N VAL A 5 4.458 -0.046 -5.767 1.00 0.00 N ATOM 60 CA VAL A 5 5.281 0.730 -4.854 1.00 0.00 C ATOM 61 C VAL A 5 6.071 -0.202 -3.953 1.00 0.00 C ATOM 62 O VAL A 5 5.570 -1.257 -3.561 1.00 0.00 O ATOM 63 CB VAL A 5 4.410 1.666 -3.987 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.270 2.627 -3.187 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.416 2.431 -4.846 1.00 0.00 C ATOM 0 H VAL A 5 3.846 -0.721 -5.309 1.00 0.00 H new ATOM 0 HA VAL A 5 5.965 1.338 -5.445 1.00 0.00 H new ATOM 0 HB VAL A 5 3.852 1.045 -3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.631 3.274 -2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.933 2.062 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.865 3.236 -3.868 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.814 3.083 -4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.955 3.032 -5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.765 1.727 -5.364 1.00 0.00 H new ATOM 75 N LYS A 6 7.306 0.166 -3.642 1.00 0.00 N ATOM 76 CA LYS A 6 8.118 -0.637 -2.751 1.00 0.00 C ATOM 77 C LYS A 6 7.925 -0.169 -1.314 1.00 0.00 C ATOM 78 O LYS A 6 7.848 1.032 -1.043 1.00 0.00 O ATOM 79 CB LYS A 6 9.603 -0.599 -3.142 1.00 0.00 C ATOM 80 CG LYS A 6 10.355 0.639 -2.678 1.00 0.00 C ATOM 81 CD LYS A 6 11.847 0.497 -2.924 1.00 0.00 C ATOM 82 CE LYS A 6 12.628 1.644 -2.307 1.00 0.00 C ATOM 83 NZ LYS A 6 14.092 1.497 -2.516 1.00 0.00 N ATOM 0 H LYS A 6 7.761 1.009 -3.992 1.00 0.00 H new ATOM 0 HA LYS A 6 7.791 -1.673 -2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.095 -1.481 -2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.680 -0.668 -4.227 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.978 1.516 -3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.172 0.802 -1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.197 -0.448 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.038 0.462 -3.997 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.293 2.586 -2.741 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.417 1.693 -1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.587 2.301 -2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.418 0.611 -2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.297 1.477 -3.535 1.00 0.00 H new ATOM 97 N CYS A 7 7.823 -1.122 -0.405 1.00 0.00 N ATOM 98 CA CYS A 7 7.615 -0.816 1.002 1.00 0.00 C ATOM 99 C CYS A 7 8.879 -0.239 1.633 1.00 0.00 C ATOM 100 O CYS A 7 9.886 -0.941 1.772 1.00 0.00 O ATOM 101 CB CYS A 7 7.201 -2.066 1.778 1.00 0.00 C ATOM 102 SG CYS A 7 7.120 -1.798 3.580 1.00 0.00 S ATOM 0 H CYS A 7 7.881 -2.118 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 7 6.817 -0.075 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.226 -2.400 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.909 -2.868 1.568 1.00 0.00 H new ATOM 107 N LYS A 8 8.847 1.035 2.000 1.00 0.00 N ATOM 108 CA LYS A 8 9.941 1.619 2.742 1.00 0.00 C ATOM 109 C LYS A 8 9.668 1.486 4.229 1.00 0.00 C ATOM 110 O LYS A 8 10.582 1.303 5.029 1.00 0.00 O ATOM 111 CB LYS A 8 10.137 3.086 2.364 1.00 0.00 C ATOM 112 CG LYS A 8 10.566 3.293 0.921 1.00 0.00 C ATOM 113 CD LYS A 8 10.943 4.741 0.663 1.00 0.00 C ATOM 114 CE LYS A 8 11.357 4.967 -0.780 1.00 0.00 C ATOM 115 NZ LYS A 8 11.734 6.384 -1.029 1.00 0.00 N ATOM 0 H LYS A 8 8.079 1.674 1.795 1.00 0.00 H new ATOM 0 HA LYS A 8 10.859 1.087 2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.205 3.624 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.886 3.525 3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.415 2.648 0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.756 3.001 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.097 5.385 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.760 5.027 1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.199 4.318 -1.023 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.537 4.687 -1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.011 6.500 -2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.923 7.001 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.532 6.644 -0.415 1.00 0.00 H new ATOM 129 N HIS A 9 8.390 1.570 4.582 1.00 0.00 N ATOM 130 CA HIS A 9 7.954 1.506 5.971 1.00 0.00 C ATOM 131 C HIS A 9 6.565 0.899 6.011 1.00 0.00 C ATOM 132 O HIS A 9 5.751 1.152 5.117 1.00 0.00 O ATOM 133 CB HIS A 9 7.916 2.904 6.608 1.00 0.00 C ATOM 134 CG HIS A 9 9.200 3.659 6.494 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.453 4.540 5.469 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.324 3.630 7.249 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.673 5.012 5.586 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.228 4.481 6.660 1.00 0.00 N ATOM 0 H HIS A 9 7.628 1.684 3.913 1.00 0.00 H new ATOM 0 HA HIS A 9 8.660 0.897 6.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.122 3.485 6.138 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.657 2.805 7.662 1.00 0.00 H new ATOM 0 HD1 HIS A 9 8.794 4.789 4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.480 3.048 8.145 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.143 5.716 4.916 1.00 0.00 H new ATOM 147 N SER A 10 6.290 0.106 7.032 1.00 0.00 N ATOM 148 CA SER A 10 5.002 -0.552 7.156 1.00 0.00 C ATOM 149 C SER A 10 3.929 0.433 7.612 1.00 0.00 C ATOM 150 O SER A 10 3.523 0.459 8.774 1.00 0.00 O ATOM 151 CB SER A 10 5.121 -1.740 8.105 1.00 0.00 C ATOM 152 OG SER A 10 5.821 -1.389 9.289 1.00 0.00 O ATOM 0 H SER A 10 6.943 -0.098 7.788 1.00 0.00 H new ATOM 0 HA SER A 10 4.695 -0.926 6.179 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.126 -2.103 8.363 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.638 -2.558 7.603 1.00 0.00 H new ATOM 0 HG SER A 10 5.382 -0.622 9.713 1.00 0.00 H new ATOM 158 N GLY A 11 3.485 1.245 6.669 1.00 0.00 N ATOM 159 CA GLY A 11 2.505 2.270 6.946 1.00 0.00 C ATOM 160 C GLY A 11 2.598 3.389 5.935 1.00 0.00 C ATOM 161 O GLY A 11 1.604 4.050 5.631 1.00 0.00 O ATOM 0 H GLY A 11 3.793 1.210 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.505 1.838 6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.661 2.667 7.949 1.00 0.00 H new ATOM 165 N GLN A 12 3.799 3.581 5.392 1.00 0.00 N ATOM 166 CA GLN A 12 4.031 4.588 4.362 1.00 0.00 C ATOM 167 C GLN A 12 3.210 4.257 3.125 1.00 0.00 C ATOM 168 O GLN A 12 2.801 5.143 2.371 1.00 0.00 O ATOM 169 CB GLN A 12 5.510 4.638 3.979 1.00 0.00 C ATOM 170 CG GLN A 12 5.915 5.937 3.310 1.00 0.00 C ATOM 171 CD GLN A 12 7.367 5.945 2.884 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.254 6.320 3.650 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.622 5.535 1.657 1.00 0.00 N ATOM 0 H GLN A 12 4.629 3.048 5.651 1.00 0.00 H new ATOM 0 HA GLN A 12 3.733 5.558 4.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.115 4.495 4.875 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.732 3.808 3.309 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.283 6.104 2.437 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.737 6.765 3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.859 5.232 1.052 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.582 5.521 1.313 1.00 0.00 H new ATOM 182 N CYS A 13 2.957 2.964 2.947 1.00 0.00 N ATOM 183 CA CYS A 13 2.225 2.458 1.795 1.00 0.00 C ATOM 184 C CYS A 13 0.786 2.969 1.764 1.00 0.00 C ATOM 185 O CYS A 13 0.086 2.795 0.773 1.00 0.00 O ATOM 186 CB CYS A 13 2.235 0.931 1.810 1.00 0.00 C ATOM 187 SG CYS A 13 3.906 0.201 1.790 1.00 0.00 S ATOM 0 H CYS A 13 3.255 2.238 3.599 1.00 0.00 H new ATOM 0 HA CYS A 13 2.723 2.823 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.708 0.583 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.679 0.566 0.946 1.00 0.00 H new ATOM 192 N LEU A 14 0.354 3.615 2.843 1.00 0.00 N ATOM 193 CA LEU A 14 -0.989 4.181 2.911 1.00 0.00 C ATOM 194 C LEU A 14 -1.151 5.317 1.907 1.00 0.00 C ATOM 195 O LEU A 14 -2.206 5.466 1.290 1.00 0.00 O ATOM 196 CB LEU A 14 -1.291 4.692 4.325 1.00 0.00 C ATOM 197 CG LEU A 14 -2.090 3.749 5.226 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.495 3.592 4.688 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.414 2.391 5.343 1.00 0.00 C ATOM 0 H LEU A 14 0.915 3.760 3.683 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.696 3.390 2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.345 4.917 4.818 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.838 5.631 4.241 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.134 4.186 6.224 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.059 2.919 5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.985 4.565 4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.455 3.178 3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.007 1.744 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.332 1.939 4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.418 2.516 5.769 1.00 0.00 H new ATOM 211 N LYS A 15 -0.091 6.100 1.729 1.00 0.00 N ATOM 212 CA LYS A 15 -0.132 7.263 0.844 1.00 0.00 C ATOM 213 C LYS A 15 -0.464 6.876 -0.604 1.00 0.00 C ATOM 214 O LYS A 15 -1.397 7.431 -1.189 1.00 0.00 O ATOM 215 CB LYS A 15 1.184 8.044 0.899 1.00 0.00 C ATOM 216 CG LYS A 15 1.494 8.639 2.261 1.00 0.00 C ATOM 217 CD LYS A 15 2.767 9.464 2.217 1.00 0.00 C ATOM 218 CE LYS A 15 3.038 10.149 3.544 1.00 0.00 C ATOM 219 NZ LYS A 15 4.258 10.994 3.487 1.00 0.00 N ATOM 0 H LYS A 15 0.809 5.951 2.186 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.935 7.906 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.000 7.382 0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.149 8.847 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.662 9.264 2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.599 7.840 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.609 8.821 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.688 10.214 1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.181 10.765 3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.152 9.397 4.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.411 11.446 4.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.080 10.402 3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.139 11.727 2.759 1.00 0.00 H new ATOM 233 N PRO A 16 0.280 5.937 -1.228 1.00 0.00 N ATOM 234 CA PRO A 16 -0.030 5.499 -2.589 1.00 0.00 C ATOM 235 C PRO A 16 -1.258 4.595 -2.643 1.00 0.00 C ATOM 236 O PRO A 16 -1.934 4.512 -3.668 1.00 0.00 O ATOM 237 CB PRO A 16 1.216 4.728 -3.022 1.00 0.00 C ATOM 238 CG PRO A 16 1.841 4.253 -1.756 1.00 0.00 C ATOM 239 CD PRO A 16 1.483 5.258 -0.694 1.00 0.00 C ATOM 0 HA PRO A 16 -0.266 6.344 -3.236 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.956 3.892 -3.671 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.899 5.366 -3.583 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.473 3.262 -1.491 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.923 4.173 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.276 4.773 0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.296 5.964 -0.523 1.00 0.00 H new ATOM 247 N CYS A 17 -1.557 3.939 -1.530 1.00 0.00 N ATOM 248 CA CYS A 17 -2.642 2.971 -1.486 1.00 0.00 C ATOM 249 C CYS A 17 -4.001 3.660 -1.512 1.00 0.00 C ATOM 250 O CYS A 17 -4.935 3.190 -2.163 1.00 0.00 O ATOM 251 CB CYS A 17 -2.531 2.099 -0.244 1.00 0.00 C ATOM 252 SG CYS A 17 -3.636 0.665 -0.270 1.00 0.00 S ATOM 0 H CYS A 17 -1.063 4.060 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.558 2.343 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.502 1.754 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.753 2.703 0.636 1.00 0.00 H new ATOM 257 N LYS A 18 -4.117 4.778 -0.811 1.00 0.00 N ATOM 258 CA LYS A 18 -5.358 5.530 -0.817 1.00 0.00 C ATOM 259 C LYS A 18 -5.570 6.177 -2.182 1.00 0.00 C ATOM 260 O LYS A 18 -6.695 6.492 -2.564 1.00 0.00 O ATOM 261 CB LYS A 18 -5.353 6.589 0.280 1.00 0.00 C ATOM 262 CG LYS A 18 -4.359 7.706 0.047 1.00 0.00 C ATOM 263 CD LYS A 18 -4.500 8.793 1.099 1.00 0.00 C ATOM 264 CE LYS A 18 -3.611 9.985 0.800 1.00 0.00 C ATOM 265 NZ LYS A 18 -4.084 10.752 -0.383 1.00 0.00 N ATOM 0 H LYS A 18 -3.375 5.179 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.181 4.843 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.352 7.016 0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.130 6.110 1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.346 7.305 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.513 8.133 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.539 9.118 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.246 8.387 2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.581 10.642 1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.591 9.642 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.567 11.653 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.914 10.198 -1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.102 10.942 -0.289 1.00 0.00 H new ATOM 279 N LYS A 19 -4.478 6.339 -2.925 1.00 0.00 N ATOM 280 CA LYS A 19 -4.544 6.871 -4.279 1.00 0.00 C ATOM 281 C LYS A 19 -4.765 5.729 -5.253 1.00 0.00 C ATOM 282 O LYS A 19 -4.853 5.922 -6.463 1.00 0.00 O ATOM 283 CB LYS A 19 -3.264 7.627 -4.647 1.00 0.00 C ATOM 284 CG LYS A 19 -3.073 8.927 -3.885 1.00 0.00 C ATOM 285 CD LYS A 19 -2.006 9.798 -4.533 1.00 0.00 C ATOM 286 CE LYS A 19 -0.615 9.193 -4.418 1.00 0.00 C ATOM 287 NZ LYS A 19 -0.102 9.232 -3.024 1.00 0.00 N ATOM 0 H LYS A 19 -3.536 6.108 -2.609 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.374 7.576 -4.333 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.406 6.980 -4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.276 7.843 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.017 9.471 -3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.791 8.709 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.250 9.944 -5.585 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.011 10.782 -4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.639 8.160 -4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.070 9.733 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.874 8.872 -3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.117 10.212 -2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.703 8.639 -2.416 1.00 0.00 H new ATOM 301 N ALA A 20 -4.832 4.532 -4.701 1.00 0.00 N ATOM 302 CA ALA A 20 -5.099 3.336 -5.479 1.00 0.00 C ATOM 303 C ALA A 20 -6.570 2.970 -5.378 1.00 0.00 C ATOM 304 O ALA A 20 -7.088 2.192 -6.177 1.00 0.00 O ATOM 305 CB ALA A 20 -4.234 2.185 -4.989 1.00 0.00 C ATOM 0 H ALA A 20 -4.703 4.361 -3.704 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.856 3.532 -6.523 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.444 1.294 -5.581 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.182 2.450 -5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.455 1.984 -3.941 1.00 0.00 H new ATOM 311 N GLY A 21 -7.236 3.544 -4.387 1.00 0.00 N ATOM 312 CA GLY A 21 -8.638 3.259 -4.171 1.00 0.00 C ATOM 313 C GLY A 21 -8.842 2.148 -3.163 1.00 0.00 C ATOM 314 O GLY A 21 -9.961 1.678 -2.965 1.00 0.00 O ATOM 0 H GLY A 21 -6.828 4.205 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.142 4.161 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.101 2.980 -5.117 1.00 0.00 H new ATOM 318 N MET A 22 -7.758 1.728 -2.522 1.00 0.00 N ATOM 319 CA MET A 22 -7.826 0.655 -1.540 1.00 0.00 C ATOM 320 C MET A 22 -7.921 1.221 -0.132 1.00 0.00 C ATOM 321 O MET A 22 -7.898 2.440 0.048 1.00 0.00 O ATOM 322 CB MET A 22 -6.622 -0.277 -1.664 1.00 0.00 C ATOM 323 CG MET A 22 -6.588 -1.044 -2.971 1.00 0.00 C ATOM 324 SD MET A 22 -8.049 -2.077 -3.205 1.00 0.00 S ATOM 325 CE MET A 22 -7.705 -2.771 -4.821 1.00 0.00 C ATOM 0 H MET A 22 -6.824 2.113 -2.665 1.00 0.00 H new ATOM 0 HA MET A 22 -8.726 0.073 -1.739 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.707 0.308 -1.571 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.633 -0.985 -0.836 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.508 -0.340 -3.799 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.696 -1.670 -2.998 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.518 -3.436 -5.112 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.615 -1.966 -5.551 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.772 -3.333 -4.784 1.00 0.00 H new ATOM 335 N ARG A 23 -8.020 0.353 0.863 1.00 0.00 N ATOM 336 CA ARG A 23 -8.244 0.811 2.225 1.00 0.00 C ATOM 337 C ARG A 23 -6.916 1.115 2.923 1.00 0.00 C ATOM 338 O ARG A 23 -6.603 2.276 3.190 1.00 0.00 O ATOM 339 CB ARG A 23 -9.060 -0.224 3.003 1.00 0.00 C ATOM 340 CG ARG A 23 -9.554 0.270 4.348 1.00 0.00 C ATOM 341 CD ARG A 23 -10.844 -0.426 4.757 1.00 0.00 C ATOM 342 NE ARG A 23 -10.741 -1.883 4.695 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.639 -2.718 5.221 1.00 0.00 C ATOM 344 NH1 ARG A 23 -12.705 -2.244 5.858 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.465 -4.026 5.112 1.00 0.00 N ATOM 0 H ARG A 23 -7.950 -0.659 0.756 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.816 1.739 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.917 -0.525 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.449 -1.114 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.789 0.095 5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.718 1.347 4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.108 -0.127 5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.653 -0.095 4.106 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.933 -2.286 4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.840 -1.237 5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.388 -2.887 6.258 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.646 -4.393 4.627 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.150 -4.667 5.513 1.00 0.00 H new ATOM 359 N PHE A 24 -6.137 0.082 3.207 1.00 0.00 N ATOM 360 CA PHE A 24 -4.811 0.272 3.787 1.00 0.00 C ATOM 361 C PHE A 24 -3.770 -0.411 2.924 1.00 0.00 C ATOM 362 O PHE A 24 -4.102 -1.213 2.059 1.00 0.00 O ATOM 363 CB PHE A 24 -4.699 -0.291 5.211 1.00 0.00 C ATOM 364 CG PHE A 24 -5.996 -0.685 5.846 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.552 -1.904 5.541 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.648 0.144 6.742 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.731 -2.308 6.108 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.840 -0.251 7.322 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.383 -1.482 7.003 1.00 0.00 C ATOM 0 H PHE A 24 -6.396 -0.892 3.047 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.643 1.348 3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.044 -1.162 5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.216 0.455 5.842 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -6.050 -2.555 4.841 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.223 1.106 6.990 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.151 -3.271 5.856 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.345 0.399 8.021 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.314 -1.797 7.452 1.00 0.00 H new ATOM 379 N GLY A 25 -2.517 -0.109 3.192 1.00 0.00 N ATOM 380 CA GLY A 25 -1.420 -0.701 2.463 1.00 0.00 C ATOM 381 C GLY A 25 -0.357 -1.217 3.403 1.00 0.00 C ATOM 382 O GLY A 25 0.363 -0.435 4.025 1.00 0.00 O ATOM 0 H GLY A 25 -2.233 0.550 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.790 -1.518 1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.986 0.038 1.789 1.00 0.00 H new ATOM 386 N LYS A 26 -0.269 -2.531 3.519 1.00 0.00 N ATOM 387 CA LYS A 26 0.668 -3.158 4.432 1.00 0.00 C ATOM 388 C LYS A 26 1.996 -3.416 3.738 1.00 0.00 C ATOM 389 O LYS A 26 2.108 -3.310 2.513 1.00 0.00 O ATOM 390 CB LYS A 26 0.098 -4.475 4.969 1.00 0.00 C ATOM 391 CG LYS A 26 -0.143 -5.528 3.897 1.00 0.00 C ATOM 392 CD LYS A 26 -0.542 -6.880 4.484 1.00 0.00 C ATOM 393 CE LYS A 26 -1.915 -6.855 5.148 1.00 0.00 C ATOM 394 NZ LYS A 26 -1.878 -6.300 6.531 1.00 0.00 N ATOM 0 H LYS A 26 -0.840 -3.188 2.987 1.00 0.00 H new ATOM 0 HA LYS A 26 0.832 -2.479 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.784 -4.879 5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.842 -4.270 5.481 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.927 -5.183 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.761 -5.647 3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.540 -7.629 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.205 -7.188 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.596 -6.259 4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.317 -7.868 5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.386 -6.939 7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.890 -6.209 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.332 -5.364 6.542 1.00 0.00 H new ATOM 408 N CYS A 27 2.998 -3.757 4.525 1.00 0.00 N ATOM 409 CA CYS A 27 4.314 -4.034 3.995 1.00 0.00 C ATOM 410 C CYS A 27 4.392 -5.479 3.535 1.00 0.00 C ATOM 411 O CYS A 27 4.154 -6.403 4.316 1.00 0.00 O ATOM 412 CB CYS A 27 5.384 -3.766 5.048 1.00 0.00 C ATOM 413 SG CYS A 27 7.067 -3.664 4.370 1.00 0.00 S ATOM 0 H CYS A 27 2.922 -3.848 5.538 1.00 0.00 H new ATOM 0 HA CYS A 27 4.491 -3.375 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.151 -2.833 5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.351 -4.558 5.797 1.00 0.00 H new ATOM 418 N ILE A 28 4.710 -5.668 2.269 1.00 0.00 N ATOM 419 CA ILE A 28 4.819 -6.993 1.700 1.00 0.00 C ATOM 420 C ILE A 28 6.241 -7.217 1.202 1.00 0.00 C ATOM 421 O ILE A 28 7.070 -6.322 1.340 1.00 0.00 O ATOM 422 CB ILE A 28 3.759 -7.197 0.580 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.011 -8.510 0.788 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.368 -7.155 -0.815 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.278 -8.587 2.111 1.00 0.00 C ATOM 0 H ILE A 28 4.899 -4.911 1.611 1.00 0.00 H new ATOM 0 HA ILE A 28 4.612 -7.741 2.466 1.00 0.00 H new ATOM 0 HB ILE A 28 3.059 -6.365 0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.295 -8.643 -0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.720 -9.336 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.585 -7.303 -1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.843 -6.187 -0.976 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.113 -7.945 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.769 -9.548 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.992 -8.486 2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.545 -7.782 2.168 1.00 0.00 H new ATOM 437 N ASN A 29 6.513 -8.409 0.671 1.00 0.00 N ATOM 438 CA ASN A 29 7.840 -8.792 0.172 1.00 0.00 C ATOM 439 C ASN A 29 8.426 -7.727 -0.752 1.00 0.00 C ATOM 440 O ASN A 29 8.263 -7.784 -1.970 1.00 0.00 O ATOM 441 CB ASN A 29 7.752 -10.123 -0.587 1.00 0.00 C ATOM 442 CG ASN A 29 6.974 -11.185 0.166 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.037 -11.152 1.487 1.00 0.00 O flip ATOM 444 ND2 ASN A 29 6.315 -12.031 -0.439 1.00 0.00 N flip ATOM 0 H ASN A 29 5.814 -9.145 0.573 1.00 0.00 H new ATOM 0 HA ASN A 29 8.496 -8.896 1.036 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.280 -9.952 -1.555 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.759 -10.490 -0.784 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.290 -12.025 -1.459 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.794 -12.738 0.080 1.00 0.00 H new ATOM 451 N GLY A 30 9.090 -6.750 -0.157 1.00 0.00 N ATOM 452 CA GLY A 30 9.697 -5.678 -0.915 1.00 0.00 C ATOM 453 C GLY A 30 8.698 -4.635 -1.395 1.00 0.00 C ATOM 454 O GLY A 30 9.084 -3.516 -1.730 1.00 0.00 O ATOM 0 H GLY A 30 9.220 -6.681 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.452 -5.190 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.213 -6.100 -1.777 1.00 0.00 H new ATOM 458 N LYS A 31 7.415 -4.974 -1.411 1.00 0.00 N ATOM 459 CA LYS A 31 6.423 -4.112 -2.050 1.00 0.00 C ATOM 460 C LYS A 31 5.341 -3.677 -1.076 1.00 0.00 C ATOM 461 O LYS A 31 5.304 -4.118 0.069 1.00 0.00 O ATOM 462 CB LYS A 31 5.786 -4.820 -3.250 1.00 0.00 C ATOM 463 CG LYS A 31 6.771 -5.167 -4.357 1.00 0.00 C ATOM 464 CD LYS A 31 7.488 -3.931 -4.882 1.00 0.00 C ATOM 465 CE LYS A 31 8.443 -4.276 -6.012 1.00 0.00 C ATOM 466 NZ LYS A 31 7.726 -4.704 -7.242 1.00 0.00 N ATOM 0 H LYS A 31 7.039 -5.826 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 31 6.946 -3.220 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.305 -5.735 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.003 -4.183 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.504 -5.881 -3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.242 -5.655 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.754 -3.206 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.040 -3.458 -4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.064 -3.409 -6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.113 -5.072 -5.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.399 -4.766 -8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.291 -5.635 -7.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.986 -4.011 -7.471 1.00 0.00 H new ATOM 480 N CYS A 32 4.481 -2.787 -1.539 1.00 0.00 N ATOM 481 CA CYS A 32 3.321 -2.368 -0.777 1.00 0.00 C ATOM 482 C CYS A 32 2.090 -3.133 -1.237 1.00 0.00 C ATOM 483 O CYS A 32 1.678 -3.031 -2.396 1.00 0.00 O ATOM 484 CB CYS A 32 3.092 -0.863 -0.927 1.00 0.00 C ATOM 485 SG CYS A 32 4.396 0.167 -0.179 1.00 0.00 S ATOM 0 H CYS A 32 4.568 -2.337 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 32 3.502 -2.586 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.017 -0.622 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.135 -0.605 -0.473 1.00 0.00 H new ATOM 490 N ASP A 33 1.523 -3.913 -0.335 1.00 0.00 N ATOM 491 CA ASP A 33 0.337 -4.703 -0.645 1.00 0.00 C ATOM 492 C ASP A 33 -0.890 -4.099 0.024 1.00 0.00 C ATOM 493 O ASP A 33 -0.928 -3.939 1.241 1.00 0.00 O ATOM 494 CB ASP A 33 0.525 -6.144 -0.185 1.00 0.00 C ATOM 495 CG ASP A 33 -0.557 -7.070 -0.692 1.00 0.00 C ATOM 496 OD1 ASP A 33 -0.526 -7.425 -1.890 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.433 -7.465 0.108 1.00 0.00 O ATOM 0 H ASP A 33 1.863 -4.019 0.621 1.00 0.00 H new ATOM 0 HA ASP A 33 0.189 -4.695 -1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.495 -6.505 -0.527 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.540 -6.173 0.905 1.00 0.00 H new ATOM 502 N CYS A 34 -1.891 -3.772 -0.770 1.00 0.00 N ATOM 503 CA CYS A 34 -3.072 -3.097 -0.254 1.00 0.00 C ATOM 504 C CYS A 34 -4.143 -4.073 0.178 1.00 0.00 C ATOM 505 O CYS A 34 -4.239 -5.188 -0.333 1.00 0.00 O ATOM 506 CB CYS A 34 -3.655 -2.152 -1.292 1.00 0.00 C ATOM 507 SG CYS A 34 -2.704 -0.624 -1.528 1.00 0.00 S ATOM 0 H CYS A 34 -1.913 -3.961 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.747 -2.531 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.722 -2.675 -2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.672 -1.892 -0.999 1.00 0.00 H new ATOM 512 N THR A 35 -4.946 -3.643 1.129 1.00 0.00 N ATOM 513 CA THR A 35 -6.082 -4.410 1.573 1.00 0.00 C ATOM 514 C THR A 35 -7.364 -3.691 1.186 1.00 0.00 C ATOM 515 O THR A 35 -7.563 -2.527 1.548 1.00 0.00 O ATOM 516 CB THR A 35 -6.041 -4.599 3.091 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.864 -5.329 3.466 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.281 -5.319 3.594 1.00 0.00 C ATOM 0 H THR A 35 -4.826 -2.753 1.613 1.00 0.00 H new ATOM 0 HA THR A 35 -6.051 -5.390 1.096 1.00 0.00 H new ATOM 0 HB THR A 35 -6.015 -3.611 3.551 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.846 -5.443 4.439 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.220 -5.437 4.676 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.167 -4.737 3.342 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.347 -6.301 3.125 1.00 0.00 H new ATOM 526 N PRO A 36 -8.236 -4.355 0.421 1.00 0.00 N ATOM 527 CA PRO A 36 -9.512 -3.777 0.021 1.00 0.00 C ATOM 528 C PRO A 36 -10.528 -3.787 1.160 1.00 0.00 C ATOM 529 O PRO A 36 -10.295 -4.390 2.213 1.00 0.00 O ATOM 530 CB PRO A 36 -9.964 -4.686 -1.118 1.00 0.00 C ATOM 531 CG PRO A 36 -9.349 -6.009 -0.812 1.00 0.00 C ATOM 532 CD PRO A 36 -8.045 -5.716 -0.119 1.00 0.00 C ATOM 0 HA PRO A 36 -9.422 -2.729 -0.267 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.051 -4.755 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.629 -4.307 -2.084 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.003 -6.604 -0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.185 -6.582 -1.724 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.841 -6.437 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.205 -5.758 -0.812 1.00 0.00 H new ATOM 540 N LYS A 37 -11.637 -3.099 0.957 1.00 0.00 N ATOM 541 CA LYS A 37 -12.697 -3.055 1.948 1.00 0.00 C ATOM 542 C LYS A 37 -13.703 -4.181 1.720 1.00 0.00 C ATOM 543 O LYS A 37 -13.390 -5.338 2.068 1.00 0.00 O ATOM 544 CB LYS A 37 -13.400 -1.693 1.921 1.00 0.00 C ATOM 545 CG LYS A 37 -13.723 -1.191 0.519 1.00 0.00 C ATOM 546 CD LYS A 37 -14.757 -0.076 0.548 1.00 0.00 C ATOM 547 CE LYS A 37 -16.181 -0.620 0.489 1.00 0.00 C ATOM 548 NZ LYS A 37 -16.445 -1.664 1.517 1.00 0.00 N ATOM 549 OXT LYS A 37 -14.808 -3.905 1.204 1.00 0.00 O ATOM 0 H LYS A 37 -11.827 -2.561 0.111 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.249 -3.195 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.325 -1.761 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.768 -0.959 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.812 -0.830 0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.095 -2.017 -0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.631 0.513 1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.590 0.596 -0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.884 0.202 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.364 -1.037 -0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.445 -1.948 1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.842 -2.491 1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.233 -1.283 2.461 1.00 0.00 H new TER 563 LYS A 37