USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 281 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 1 ASP N :NH3+ 162:sc= -0.0697 (180deg=-0.529) USER MOD Single : A 4 SER OG : rot -108:sc= 0.954 USER MOD Single : A 5 SER OG : rot -81:sc= 0.815 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.593 K(o=-0.59,f=-2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.962 K(o=-0.96,f=-2.4!) USER MOD Single : A 21 GLN : amide:sc= -2.32! K(o=-2.3!,f=-0.89) USER MOD Single : A 23 SER OG : rot -108:sc= 1.25 USER MOD Single : A 24 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.48) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.7 K(o=-0.7,f=0.012) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -81:sc= 0.921 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -19.684 -20.541 10.182 1.00 0.00 N ATOM 2 CA ASP A 1 -18.399 -20.365 9.528 1.00 0.00 C ATOM 3 C ASP A 1 -18.549 -19.367 8.379 1.00 0.00 C ATOM 4 O ASP A 1 -17.773 -19.392 7.424 1.00 0.00 O ATOM 5 CB ASP A 1 -17.893 -21.686 8.944 1.00 0.00 C ATOM 6 CG ASP A 1 -17.000 -22.506 9.878 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.910 -22.227 11.083 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.370 -23.480 9.314 1.00 0.00 O ATOM 0 H1 ASP A 1 -19.670 -21.416 10.744 1.00 0.00 H new ATOM 0 H2 ASP A 1 -19.869 -19.731 10.807 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.434 -20.603 9.464 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.689 -20.004 10.272 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.752 -22.294 8.661 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.339 -21.473 8.030 1.00 0.00 H new ATOM 14 N ALA A 2 -19.552 -18.510 8.508 1.00 0.00 N ATOM 15 CA ALA A 2 -19.813 -17.505 7.492 1.00 0.00 C ATOM 16 C ALA A 2 -18.739 -16.419 7.567 1.00 0.00 C ATOM 17 O ALA A 2 -18.582 -15.629 6.636 1.00 0.00 O ATOM 18 CB ALA A 2 -21.225 -16.945 7.680 1.00 0.00 C ATOM 0 H ALA A 2 -20.193 -18.491 9.301 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.767 -17.944 6.496 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.422 -16.191 6.918 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.952 -17.752 7.588 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.308 -16.493 8.668 1.00 0.00 H new ATOM 24 N ASP A 3 -18.026 -16.411 8.685 1.00 0.00 N ATOM 25 CA ASP A 3 -16.972 -15.435 8.894 1.00 0.00 C ATOM 26 C ASP A 3 -15.755 -15.813 8.046 1.00 0.00 C ATOM 27 O ASP A 3 -14.862 -14.995 7.836 1.00 0.00 O ATOM 28 CB ASP A 3 -16.534 -15.401 10.359 1.00 0.00 C ATOM 29 CG ASP A 3 -17.424 -14.563 11.280 1.00 0.00 C ATOM 30 OD1 ASP A 3 -18.639 -14.446 11.063 1.00 0.00 O ATOM 31 OD2 ASP A 3 -16.811 -14.006 12.270 1.00 0.00 O ATOM 0 H ASP A 3 -18.159 -17.066 9.455 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.360 -14.456 8.611 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.505 -16.423 10.738 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.517 -15.013 10.410 1.00 0.00 H new ATOM 37 N SER A 4 -15.762 -17.055 7.583 1.00 0.00 N ATOM 38 CA SER A 4 -14.670 -17.552 6.762 1.00 0.00 C ATOM 39 C SER A 4 -14.462 -16.636 5.555 1.00 0.00 C ATOM 40 O SER A 4 -13.383 -16.615 4.966 1.00 0.00 O ATOM 41 CB SER A 4 -14.938 -18.986 6.300 1.00 0.00 C ATOM 42 OG SER A 4 -16.190 -19.106 5.630 1.00 0.00 O ATOM 0 H SER A 4 -16.505 -17.731 7.760 1.00 0.00 H new ATOM 0 HA SER A 4 -13.763 -17.556 7.366 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.138 -19.308 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.923 -19.653 7.162 1.00 0.00 H new ATOM 0 HG SER A 4 -16.821 -19.593 6.201 1.00 0.00 H new ATOM 48 N SER A 5 -15.513 -15.899 5.224 1.00 0.00 N ATOM 49 CA SER A 5 -15.458 -14.983 4.098 1.00 0.00 C ATOM 50 C SER A 5 -14.590 -13.773 4.448 1.00 0.00 C ATOM 51 O SER A 5 -14.109 -13.071 3.560 1.00 0.00 O ATOM 52 CB SER A 5 -16.861 -14.528 3.690 1.00 0.00 C ATOM 53 OG SER A 5 -17.708 -14.330 4.818 1.00 0.00 O ATOM 0 H SER A 5 -16.406 -15.918 5.716 1.00 0.00 H new ATOM 0 HA SER A 5 -15.014 -15.508 3.252 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.790 -13.600 3.123 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.305 -15.272 3.029 1.00 0.00 H new ATOM 0 HG SER A 5 -18.068 -15.193 5.112 1.00 0.00 H new ATOM 59 N ILE A 6 -14.415 -13.568 5.746 1.00 0.00 N ATOM 60 CA ILE A 6 -13.613 -12.455 6.225 1.00 0.00 C ATOM 61 C ILE A 6 -12.166 -12.638 5.763 1.00 0.00 C ATOM 62 O ILE A 6 -11.415 -11.669 5.661 1.00 0.00 O ATOM 63 CB ILE A 6 -13.759 -12.302 7.740 1.00 0.00 C ATOM 64 CG1 ILE A 6 -13.780 -10.826 8.143 1.00 0.00 C ATOM 65 CG2 ILE A 6 -12.669 -13.083 8.478 1.00 0.00 C ATOM 66 CD1 ILE A 6 -12.361 -10.304 8.383 1.00 0.00 C ATOM 0 H ILE A 6 -14.815 -14.153 6.480 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.969 -11.518 5.797 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.717 -12.730 8.036 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.260 -10.238 7.361 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.376 -10.700 9.047 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.796 -12.957 9.553 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.745 -14.141 8.225 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.689 -12.708 8.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.403 -9.253 8.668 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.892 -10.878 9.182 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.775 -10.409 7.470 1.00 0.00 H new ATOM 78 N GLU A 7 -11.818 -13.888 5.494 1.00 0.00 N ATOM 79 CA GLU A 7 -10.474 -14.211 5.045 1.00 0.00 C ATOM 80 C GLU A 7 -10.291 -13.802 3.582 1.00 0.00 C ATOM 81 O GLU A 7 -9.167 -13.594 3.128 1.00 0.00 O ATOM 82 CB GLU A 7 -10.175 -15.698 5.239 1.00 0.00 C ATOM 83 CG GLU A 7 -9.087 -16.170 4.272 1.00 0.00 C ATOM 84 CD GLU A 7 -8.765 -17.650 4.487 1.00 0.00 C ATOM 85 OE1 GLU A 7 -9.582 -18.518 4.143 1.00 0.00 O ATOM 86 OE2 GLU A 7 -7.619 -17.886 5.032 1.00 0.00 O ATOM 0 H GLU A 7 -12.444 -14.689 5.578 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.764 -13.648 5.651 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.856 -15.877 6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.084 -16.279 5.081 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.415 -16.011 3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.186 -15.574 4.414 1.00 0.00 H new ATOM 94 N LYS A 8 -11.413 -13.698 2.885 1.00 0.00 N ATOM 95 CA LYS A 8 -11.391 -13.317 1.482 1.00 0.00 C ATOM 96 C LYS A 8 -11.112 -11.818 1.371 1.00 0.00 C ATOM 97 O LYS A 8 -10.744 -11.329 0.303 1.00 0.00 O ATOM 98 CB LYS A 8 -12.681 -13.756 0.787 1.00 0.00 C ATOM 99 CG LYS A 8 -12.460 -15.037 -0.021 1.00 0.00 C ATOM 100 CD LYS A 8 -13.794 -15.667 -0.426 1.00 0.00 C ATOM 101 CE LYS A 8 -13.993 -17.019 0.261 1.00 0.00 C ATOM 102 NZ LYS A 8 -13.244 -18.078 -0.452 1.00 0.00 N ATOM 0 H LYS A 8 -12.344 -13.871 3.265 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.585 -13.832 0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.461 -13.921 1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.032 -12.962 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.874 -14.812 -0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.882 -15.748 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.612 -14.997 -0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.825 -15.797 -1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.656 -16.961 1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.054 -17.269 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.390 -18.989 0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.585 -18.144 -1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.230 -17.846 -0.453 1.00 0.00 H new ATOM 115 N GLN A 9 -11.298 -11.129 2.487 1.00 0.00 N ATOM 116 CA GLN A 9 -11.071 -9.694 2.527 1.00 0.00 C ATOM 117 C GLN A 9 -9.578 -9.388 2.392 1.00 0.00 C ATOM 118 O GLN A 9 -9.187 -8.229 2.267 1.00 0.00 O ATOM 119 CB GLN A 9 -11.641 -9.084 3.810 1.00 0.00 C ATOM 120 CG GLN A 9 -12.846 -8.192 3.504 1.00 0.00 C ATOM 121 CD GLN A 9 -14.156 -8.904 3.849 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.354 -9.400 4.946 1.00 0.00 O ATOM 123 NE2 GLN A 9 -15.038 -8.927 2.853 1.00 0.00 N ATOM 0 H GLN A 9 -11.603 -11.537 3.370 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.593 -9.240 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.937 -9.879 4.495 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.870 -8.500 4.313 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.771 -7.265 4.073 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.843 -7.920 2.449 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.809 -8.493 1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.943 -9.379 2.984 1.00 0.00 H new ATOM 132 N VAL A 10 -8.785 -10.449 2.422 1.00 0.00 N ATOM 133 CA VAL A 10 -7.342 -10.309 2.304 1.00 0.00 C ATOM 134 C VAL A 10 -7.007 -9.635 0.972 1.00 0.00 C ATOM 135 O VAL A 10 -5.960 -9.005 0.838 1.00 0.00 O ATOM 136 CB VAL A 10 -6.669 -11.673 2.471 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.941 -12.570 1.262 1.00 0.00 C ATOM 138 CG2 VAL A 10 -5.167 -11.517 2.710 1.00 0.00 C ATOM 0 H VAL A 10 -9.113 -11.409 2.526 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.953 -9.671 3.098 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.100 -12.154 3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.452 -13.533 1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.015 -12.721 1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.550 -12.096 0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.713 -12.501 2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.715 -11.006 1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.001 -10.933 3.615 1.00 0.00 H new ATOM 148 N ALA A 11 -7.917 -9.792 0.021 1.00 0.00 N ATOM 149 CA ALA A 11 -7.730 -9.206 -1.296 1.00 0.00 C ATOM 150 C ALA A 11 -7.984 -7.699 -1.219 1.00 0.00 C ATOM 151 O ALA A 11 -7.466 -6.936 -2.034 1.00 0.00 O ATOM 152 CB ALA A 11 -8.650 -9.903 -2.299 1.00 0.00 C ATOM 0 H ALA A 11 -8.785 -10.316 0.136 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.706 -9.350 -1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.510 -9.464 -3.287 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.409 -10.965 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.688 -9.777 -1.989 1.00 0.00 H new ATOM 158 N LEU A 12 -8.780 -7.315 -0.233 1.00 0.00 N ATOM 159 CA LEU A 12 -9.110 -5.912 -0.040 1.00 0.00 C ATOM 160 C LEU A 12 -7.907 -5.191 0.571 1.00 0.00 C ATOM 161 O LEU A 12 -7.763 -3.978 0.418 1.00 0.00 O ATOM 162 CB LEU A 12 -10.394 -5.771 0.780 1.00 0.00 C ATOM 163 CG LEU A 12 -11.589 -5.151 0.054 1.00 0.00 C ATOM 164 CD1 LEU A 12 -11.269 -3.732 -0.415 1.00 0.00 C ATOM 165 CD2 LEU A 12 -12.054 -6.044 -1.098 1.00 0.00 C ATOM 0 H LEU A 12 -9.207 -7.950 0.441 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.318 -5.433 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.684 -6.759 1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.175 -5.166 1.660 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.417 -5.078 0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.135 -3.314 -0.928 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.023 -3.111 0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.420 -3.757 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.905 -5.580 -1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.240 -6.171 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.350 -7.018 -0.707 1.00 0.00 H new ATOM 177 N LEU A 13 -7.074 -5.966 1.250 1.00 0.00 N ATOM 178 CA LEU A 13 -5.889 -5.416 1.885 1.00 0.00 C ATOM 179 C LEU A 13 -4.835 -5.117 0.816 1.00 0.00 C ATOM 180 O LEU A 13 -3.963 -4.274 1.017 1.00 0.00 O ATOM 181 CB LEU A 13 -5.393 -6.345 2.993 1.00 0.00 C ATOM 182 CG LEU A 13 -4.556 -5.691 4.094 1.00 0.00 C ATOM 183 CD1 LEU A 13 -5.452 -5.053 5.158 1.00 0.00 C ATOM 184 CD2 LEU A 13 -3.569 -6.691 4.700 1.00 0.00 C ATOM 0 H LEU A 13 -7.197 -6.971 1.374 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.125 -4.471 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.258 -6.820 3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.800 -7.138 2.537 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.968 -4.890 3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.832 -4.595 5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.079 -4.290 4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.084 -5.818 5.608 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.987 -6.200 5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.118 -7.529 5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.898 -7.057 3.923 1.00 0.00 H new ATOM 196 N LYS A 14 -4.951 -5.826 -0.298 1.00 0.00 N ATOM 197 CA LYS A 14 -4.019 -5.648 -1.399 1.00 0.00 C ATOM 198 C LYS A 14 -4.341 -4.341 -2.126 1.00 0.00 C ATOM 199 O LYS A 14 -3.473 -3.761 -2.777 1.00 0.00 O ATOM 200 CB LYS A 14 -4.026 -6.877 -2.310 1.00 0.00 C ATOM 201 CG LYS A 14 -3.478 -8.104 -1.578 1.00 0.00 C ATOM 202 CD LYS A 14 -1.955 -8.183 -1.703 1.00 0.00 C ATOM 203 CE LYS A 14 -1.457 -9.608 -1.454 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.282 -10.327 -2.736 1.00 0.00 N ATOM 0 H LYS A 14 -5.676 -6.525 -0.462 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.998 -5.563 -1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.042 -7.076 -2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.425 -6.680 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.758 -8.059 -0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.927 -9.008 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.651 -7.856 -2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.492 -7.502 -0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.511 -9.580 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.168 -10.143 -0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.944 -11.292 -2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.192 -10.370 -3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.587 -9.824 -3.324 1.00 0.00 H new ATOM 217 N ALA A 15 -5.588 -3.917 -1.991 1.00 0.00 N ATOM 218 CA ALA A 15 -6.034 -2.689 -2.628 1.00 0.00 C ATOM 219 C ALA A 15 -5.479 -1.489 -1.858 1.00 0.00 C ATOM 220 O ALA A 15 -5.333 -0.403 -2.415 1.00 0.00 O ATOM 221 CB ALA A 15 -7.562 -2.679 -2.702 1.00 0.00 C ATOM 0 H ALA A 15 -6.304 -4.401 -1.450 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.658 -2.627 -3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.897 -1.758 -3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.904 -3.535 -3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.975 -2.737 -1.695 1.00 0.00 H new ATOM 227 N LEU A 16 -5.186 -1.727 -0.588 1.00 0.00 N ATOM 228 CA LEU A 16 -4.651 -0.679 0.265 1.00 0.00 C ATOM 229 C LEU A 16 -3.183 -0.439 -0.090 1.00 0.00 C ATOM 230 O LEU A 16 -2.657 0.651 0.129 1.00 0.00 O ATOM 231 CB LEU A 16 -4.879 -1.019 1.739 1.00 0.00 C ATOM 232 CG LEU A 16 -6.224 -0.587 2.327 1.00 0.00 C ATOM 233 CD1 LEU A 16 -7.214 -1.753 2.345 1.00 0.00 C ATOM 234 CD2 LEU A 16 -6.044 0.032 3.714 1.00 0.00 C ATOM 0 H LEU A 16 -5.309 -2.630 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.179 0.259 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.781 -2.098 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.084 -0.558 2.325 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.645 0.185 1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.162 -1.419 2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.376 -2.109 1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.811 -2.563 2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.016 0.330 4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.590 -0.699 4.383 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.398 0.907 3.641 1.00 0.00 H new ATOM 246 N TYR A 17 -2.561 -1.476 -0.632 1.00 0.00 N ATOM 247 CA TYR A 17 -1.163 -1.391 -1.020 1.00 0.00 C ATOM 248 C TYR A 17 -0.999 -0.579 -2.308 1.00 0.00 C ATOM 249 O TYR A 17 0.080 -0.059 -2.584 1.00 0.00 O ATOM 250 CB TYR A 17 -0.709 -2.829 -1.277 1.00 0.00 C ATOM 251 CG TYR A 17 0.608 -3.198 -0.591 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.809 -2.807 -1.147 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.595 -3.921 0.584 1.00 0.00 C ATOM 254 CE1 TYR A 17 3.048 -3.153 -0.502 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.835 -4.268 1.230 1.00 0.00 C ATOM 256 CZ TYR A 17 3.001 -3.867 0.655 1.00 0.00 C ATOM 257 OH TYR A 17 4.171 -4.195 1.266 1.00 0.00 O ATOM 0 H TYR A 17 -2.999 -2.379 -0.812 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.578 -0.900 -0.242 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.488 -3.511 -0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.602 -2.979 -2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.819 -2.241 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.345 -4.227 1.019 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.994 -2.852 -0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.839 -4.834 2.150 1.00 0.00 H new ATOM 0 HH TYR A 17 3.982 -4.704 2.082 1.00 0.00 H new ATOM 267 N GLY A 18 -2.086 -0.498 -3.061 1.00 0.00 N ATOM 268 CA GLY A 18 -2.077 0.241 -4.311 1.00 0.00 C ATOM 269 C GLY A 18 -2.095 1.750 -4.057 1.00 0.00 C ATOM 270 O GLY A 18 -1.777 2.537 -4.947 1.00 0.00 O ATOM 0 H GLY A 18 -2.979 -0.932 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.191 -0.024 -4.887 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.943 -0.041 -4.910 1.00 0.00 H new ATOM 274 N HIS A 19 -2.472 2.107 -2.837 1.00 0.00 N ATOM 275 CA HIS A 19 -2.536 3.508 -2.455 1.00 0.00 C ATOM 276 C HIS A 19 -1.119 4.080 -2.362 1.00 0.00 C ATOM 277 O HIS A 19 -0.941 5.295 -2.287 1.00 0.00 O ATOM 278 CB HIS A 19 -3.331 3.681 -1.160 1.00 0.00 C ATOM 279 CG HIS A 19 -2.942 4.900 -0.358 1.00 0.00 C ATOM 280 ND1 HIS A 19 -1.762 4.980 0.360 1.00 0.00 N ATOM 281 CD2 HIS A 19 -3.587 6.088 -0.171 1.00 0.00 C ATOM 282 CE1 HIS A 19 -1.710 6.164 0.950 1.00 0.00 C ATOM 283 NE2 HIS A 19 -2.843 6.850 0.621 1.00 0.00 N ATOM 0 H HIS A 19 -2.736 1.451 -2.102 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.069 4.074 -3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.392 3.742 -1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.196 2.794 -0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.541 6.362 -0.596 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.911 6.524 1.581 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -3.079 7.792 0.932 1.00 0.00 H new ATOM 291 N GLY A 20 -0.149 3.178 -2.370 1.00 0.00 N ATOM 292 CA GLY A 20 1.245 3.577 -2.287 1.00 0.00 C ATOM 293 C GLY A 20 1.782 3.982 -3.661 1.00 0.00 C ATOM 294 O GLY A 20 2.811 4.649 -3.757 1.00 0.00 O ATOM 0 H GLY A 20 -0.301 2.171 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.348 4.411 -1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.839 2.755 -1.888 1.00 0.00 H new ATOM 298 N GLN A 21 1.060 3.562 -4.690 1.00 0.00 N ATOM 299 CA GLN A 21 1.451 3.873 -6.054 1.00 0.00 C ATOM 300 C GLN A 21 0.919 5.250 -6.458 1.00 0.00 C ATOM 301 O GLN A 21 1.383 5.837 -7.435 1.00 0.00 O ATOM 302 CB GLN A 21 0.967 2.793 -7.023 1.00 0.00 C ATOM 303 CG GLN A 21 -0.535 2.924 -7.285 1.00 0.00 C ATOM 304 CD GLN A 21 -0.813 3.162 -8.771 1.00 0.00 C ATOM 305 OE1 GLN A 21 -1.270 2.288 -9.491 1.00 0.00 O ATOM 306 NE2 GLN A 21 -0.514 4.388 -9.189 1.00 0.00 N ATOM 0 H GLN A 21 0.207 3.009 -4.606 1.00 0.00 H new ATOM 0 HA GLN A 21 2.540 3.897 -6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.512 2.873 -7.964 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.183 1.807 -6.612 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.046 2.019 -6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.940 3.749 -6.699 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.135 5.072 -8.534 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.664 4.645 -10.165 1.00 0.00 H new ATOM 315 N ILE A 22 -0.047 5.725 -5.686 1.00 0.00 N ATOM 316 CA ILE A 22 -0.646 7.022 -5.951 1.00 0.00 C ATOM 317 C ILE A 22 0.255 8.122 -5.384 1.00 0.00 C ATOM 318 O ILE A 22 -0.055 9.305 -5.505 1.00 0.00 O ATOM 319 CB ILE A 22 -2.081 7.068 -5.420 1.00 0.00 C ATOM 320 CG1 ILE A 22 -2.811 5.753 -5.700 1.00 0.00 C ATOM 321 CG2 ILE A 22 -2.836 8.274 -5.981 1.00 0.00 C ATOM 322 CD1 ILE A 22 -2.821 5.439 -7.198 1.00 0.00 C ATOM 0 H ILE A 22 -0.430 5.235 -4.877 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.722 7.194 -7.025 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.041 7.190 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.326 4.941 -5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.835 5.816 -5.331 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.852 8.282 -5.588 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.326 9.191 -5.687 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.868 8.209 -7.069 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.346 4.499 -7.369 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.328 6.241 -7.734 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.796 5.353 -7.559 1.00 0.00 H new ATOM 334 N SER A 23 1.350 7.690 -4.778 1.00 0.00 N ATOM 335 CA SER A 23 2.299 8.622 -4.192 1.00 0.00 C ATOM 336 C SER A 23 2.939 9.476 -5.290 1.00 0.00 C ATOM 337 O SER A 23 3.554 10.501 -5.003 1.00 0.00 O ATOM 338 CB SER A 23 3.377 7.885 -3.396 1.00 0.00 C ATOM 339 OG SER A 23 4.031 6.889 -4.178 1.00 0.00 O ATOM 0 H SER A 23 1.602 6.707 -4.680 1.00 0.00 H new ATOM 0 HA SER A 23 1.759 9.272 -3.503 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.113 8.602 -3.033 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.926 7.420 -2.520 1.00 0.00 H new ATOM 0 HG SER A 23 3.747 6.000 -3.879 1.00 0.00 H new ATOM 345 N HIS A 24 2.773 9.020 -6.522 1.00 0.00 N ATOM 346 CA HIS A 24 3.326 9.728 -7.664 1.00 0.00 C ATOM 347 C HIS A 24 2.560 11.034 -7.877 1.00 0.00 C ATOM 348 O HIS A 24 3.014 11.910 -8.613 1.00 0.00 O ATOM 349 CB HIS A 24 3.335 8.834 -8.906 1.00 0.00 C ATOM 350 CG HIS A 24 4.717 8.491 -9.406 1.00 0.00 C ATOM 351 ND1 HIS A 24 5.737 9.422 -9.490 1.00 0.00 N ATOM 352 CD2 HIS A 24 5.237 7.308 -9.845 1.00 0.00 C ATOM 353 CE1 HIS A 24 6.818 8.817 -9.962 1.00 0.00 C ATOM 354 NE2 HIS A 24 6.506 7.508 -10.181 1.00 0.00 N ATOM 0 H HIS A 24 2.263 8.168 -6.755 1.00 0.00 H new ATOM 0 HA HIS A 24 4.367 9.986 -7.468 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.802 7.910 -8.680 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.785 9.333 -9.704 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.707 6.369 -9.908 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.777 9.280 -10.141 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.143 6.799 -10.544 1.00 0.00 H new ATOM 362 N LYS A 25 1.414 11.126 -7.221 1.00 0.00 N ATOM 363 CA LYS A 25 0.581 12.311 -7.330 1.00 0.00 C ATOM 364 C LYS A 25 1.294 13.493 -6.672 1.00 0.00 C ATOM 365 O LYS A 25 0.951 14.647 -6.921 1.00 0.00 O ATOM 366 CB LYS A 25 -0.814 12.041 -6.760 1.00 0.00 C ATOM 367 CG LYS A 25 -0.803 12.099 -5.232 1.00 0.00 C ATOM 368 CD LYS A 25 -1.762 13.174 -4.717 1.00 0.00 C ATOM 369 CE LYS A 25 -0.995 14.393 -4.201 1.00 0.00 C ATOM 370 NZ LYS A 25 -1.051 14.452 -2.723 1.00 0.00 N ATOM 0 H LYS A 25 1.042 10.398 -6.611 1.00 0.00 H new ATOM 0 HA LYS A 25 0.428 12.572 -8.377 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.518 12.776 -7.150 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.161 11.061 -7.088 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.087 11.128 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.207 12.309 -4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.437 13.477 -5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.379 12.763 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.043 14.343 -4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.420 15.303 -4.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.526 15.285 -2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.042 14.521 -2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.625 13.591 -2.325 1.00 0.00 H new ATOM 383 N ARG A 26 2.275 13.165 -5.843 1.00 0.00 N ATOM 384 CA ARG A 26 3.040 14.185 -5.147 1.00 0.00 C ATOM 385 C ARG A 26 3.839 15.024 -6.148 1.00 0.00 C ATOM 386 O ARG A 26 4.336 16.097 -5.806 1.00 0.00 O ATOM 387 CB ARG A 26 4.002 13.558 -4.136 1.00 0.00 C ATOM 388 CG ARG A 26 5.206 12.931 -4.841 1.00 0.00 C ATOM 389 CD ARG A 26 5.994 12.032 -3.886 1.00 0.00 C ATOM 390 NE ARG A 26 7.325 11.727 -4.458 1.00 0.00 N ATOM 391 CZ ARG A 26 8.179 10.817 -3.945 1.00 0.00 C ATOM 392 NH1 ARG A 26 7.849 10.113 -2.842 1.00 0.00 N ATOM 393 NH2 ARG A 26 9.343 10.627 -4.537 1.00 0.00 N ATOM 0 H ARG A 26 2.557 12.206 -5.638 1.00 0.00 H new ATOM 0 HA ARG A 26 2.335 14.822 -4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.343 14.318 -3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.480 12.798 -3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.867 12.349 -5.698 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.856 13.717 -5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.109 12.525 -2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.445 11.107 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 26 7.615 12.237 -5.293 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.948 10.267 -2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.501 9.427 -2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.586 11.164 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.000 9.943 -4.162 1.00 0.00 H new ATOM 406 N HIS A 27 3.935 14.506 -7.362 1.00 0.00 N ATOM 407 CA HIS A 27 4.664 15.194 -8.414 1.00 0.00 C ATOM 408 C HIS A 27 3.840 16.382 -8.916 1.00 0.00 C ATOM 409 O HIS A 27 4.379 17.294 -9.542 1.00 0.00 O ATOM 410 CB HIS A 27 5.049 14.224 -9.533 1.00 0.00 C ATOM 411 CG HIS A 27 6.135 14.739 -10.446 1.00 0.00 C ATOM 412 ND1 HIS A 27 7.357 14.105 -10.591 1.00 0.00 N ATOM 413 CD2 HIS A 27 6.171 15.834 -11.260 1.00 0.00 C ATOM 414 CE1 HIS A 27 8.087 14.795 -11.455 1.00 0.00 C ATOM 415 NE2 HIS A 27 7.350 15.867 -11.867 1.00 0.00 N ATOM 0 H HIS A 27 3.520 13.617 -7.642 1.00 0.00 H new ATOM 0 HA HIS A 27 5.600 15.587 -8.016 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.378 13.285 -9.088 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.163 14.002 -10.128 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.374 16.552 -11.388 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.089 14.552 -11.777 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.656 16.577 -12.532 1.00 0.00 H new ATOM 423 N LYS A 28 2.549 16.331 -8.624 1.00 0.00 N ATOM 424 CA LYS A 28 1.647 17.393 -9.037 1.00 0.00 C ATOM 425 C LYS A 28 1.994 18.676 -8.280 1.00 0.00 C ATOM 426 O LYS A 28 1.709 19.775 -8.753 1.00 0.00 O ATOM 427 CB LYS A 28 0.191 16.953 -8.868 1.00 0.00 C ATOM 428 CG LYS A 28 -0.769 18.097 -9.203 1.00 0.00 C ATOM 429 CD LYS A 28 -1.125 18.898 -7.949 1.00 0.00 C ATOM 430 CE LYS A 28 -1.798 20.221 -8.318 1.00 0.00 C ATOM 431 NZ LYS A 28 -1.335 21.306 -7.423 1.00 0.00 N ATOM 0 H LYS A 28 2.106 15.572 -8.107 1.00 0.00 H new ATOM 0 HA LYS A 28 1.771 17.607 -10.099 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.013 16.101 -9.516 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.024 16.621 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.312 18.755 -9.942 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.677 17.695 -9.652 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.790 18.312 -7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.223 19.094 -7.370 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.572 20.474 -9.354 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.881 20.118 -8.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.802 22.197 -7.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.573 21.069 -6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.305 21.415 -7.514 1.00 0.00 H new ATOM 444 N THR A 29 2.604 18.494 -7.119 1.00 0.00 N ATOM 445 CA THR A 29 2.993 19.624 -6.292 1.00 0.00 C ATOM 446 C THR A 29 4.225 20.315 -6.879 1.00 0.00 C ATOM 447 O THR A 29 4.444 21.502 -6.647 1.00 0.00 O ATOM 448 CB THR A 29 3.204 19.114 -4.865 1.00 0.00 C ATOM 449 OG1 THR A 29 4.396 18.336 -4.947 1.00 0.00 O ATOM 450 CG2 THR A 29 2.132 18.110 -4.437 1.00 0.00 C ATOM 0 H THR A 29 2.839 17.581 -6.731 1.00 0.00 H new ATOM 0 HA THR A 29 2.213 20.385 -6.269 1.00 0.00 H new ATOM 0 HB THR A 29 3.207 19.958 -4.175 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.183 17.448 -5.303 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.329 17.780 -3.417 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.151 18.584 -4.482 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.151 17.250 -5.107 1.00 0.00 H new ATOM 458 N ASP A 30 4.997 19.541 -7.629 1.00 0.00 N ATOM 459 CA ASP A 30 6.202 20.065 -8.251 1.00 0.00 C ATOM 460 C ASP A 30 5.814 20.939 -9.445 1.00 0.00 C ATOM 461 O ASP A 30 6.596 21.783 -9.881 1.00 0.00 O ATOM 462 CB ASP A 30 7.094 18.932 -8.763 1.00 0.00 C ATOM 463 CG ASP A 30 7.712 18.054 -7.673 1.00 0.00 C ATOM 464 OD1 ASP A 30 7.420 16.852 -7.580 1.00 0.00 O ATOM 465 OD2 ASP A 30 8.536 18.659 -6.887 1.00 0.00 O ATOM 0 H ASP A 30 4.812 18.556 -7.820 1.00 0.00 H new ATOM 0 HA ASP A 30 6.746 20.642 -7.503 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.507 18.300 -9.429 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.897 19.364 -9.360 1.00 0.00 H new ATOM 471 N SER A 31 4.609 20.706 -9.943 1.00 0.00 N ATOM 472 CA SER A 31 4.108 21.461 -11.079 1.00 0.00 C ATOM 473 C SER A 31 3.724 22.875 -10.639 1.00 0.00 C ATOM 474 O SER A 31 3.673 23.791 -11.458 1.00 0.00 O ATOM 475 CB SER A 31 2.909 20.760 -11.721 1.00 0.00 C ATOM 476 OG SER A 31 2.691 21.195 -13.061 1.00 0.00 O ATOM 0 H SER A 31 3.964 20.004 -9.580 1.00 0.00 H new ATOM 0 HA SER A 31 4.900 21.522 -11.825 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.071 19.682 -11.712 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.016 20.953 -11.127 1.00 0.00 H new ATOM 0 HG SER A 31 1.918 20.723 -13.436 1.00 0.00 H new ATOM 482 N PHE A 32 3.463 23.008 -9.347 1.00 0.00 N ATOM 483 CA PHE A 32 3.085 24.295 -8.788 1.00 0.00 C ATOM 484 C PHE A 32 4.298 25.219 -8.671 1.00 0.00 C ATOM 485 O PHE A 32 4.149 26.438 -8.591 1.00 0.00 O ATOM 486 CB PHE A 32 2.526 24.028 -7.389 1.00 0.00 C ATOM 487 CG PHE A 32 2.832 25.133 -6.376 1.00 0.00 C ATOM 488 CD1 PHE A 32 4.026 25.148 -5.727 1.00 0.00 C ATOM 489 CD2 PHE A 32 1.909 26.100 -6.124 1.00 0.00 C ATOM 490 CE1 PHE A 32 4.310 26.173 -4.785 1.00 0.00 C ATOM 491 CE2 PHE A 32 2.192 27.125 -5.184 1.00 0.00 C ATOM 492 CZ PHE A 32 3.387 27.141 -4.534 1.00 0.00 C ATOM 0 H PHE A 32 3.506 22.245 -8.671 1.00 0.00 H new ATOM 0 HA PHE A 32 2.353 24.780 -9.433 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.446 23.902 -7.458 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.934 23.087 -7.019 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.759 24.381 -5.927 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.960 26.088 -6.640 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.258 26.184 -4.268 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.459 27.892 -4.985 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.603 27.921 -3.819 1.00 0.00 H new ATOM 502 N VAL A 33 5.473 24.605 -8.665 1.00 0.00 N ATOM 503 CA VAL A 33 6.710 25.358 -8.559 1.00 0.00 C ATOM 504 C VAL A 33 7.002 26.043 -9.897 1.00 0.00 C ATOM 505 O VAL A 33 7.808 26.969 -9.961 1.00 0.00 O ATOM 506 CB VAL A 33 7.844 24.440 -8.098 1.00 0.00 C ATOM 507 CG1 VAL A 33 9.198 25.145 -8.201 1.00 0.00 C ATOM 508 CG2 VAL A 33 7.595 23.934 -6.676 1.00 0.00 C ATOM 0 H VAL A 33 5.593 23.594 -8.732 1.00 0.00 H new ATOM 0 HA VAL A 33 6.617 26.141 -7.806 1.00 0.00 H new ATOM 0 HB VAL A 33 7.866 23.576 -8.762 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.986 24.470 -7.867 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.381 25.432 -9.236 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.193 26.036 -7.573 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.415 23.284 -6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.532 24.782 -5.994 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.659 23.375 -6.647 1.00 0.00 H new ATOM 518 N GLY A 34 6.331 25.559 -10.932 1.00 0.00 N ATOM 519 CA GLY A 34 6.507 26.112 -12.263 1.00 0.00 C ATOM 520 C GLY A 34 5.876 27.502 -12.368 1.00 0.00 C ATOM 521 O GLY A 34 6.189 28.262 -13.283 1.00 0.00 O ATOM 0 H GLY A 34 5.664 24.789 -10.875 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.570 26.173 -12.498 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.055 25.447 -12.999 1.00 0.00 H new ATOM 525 N LEU A 35 5.000 27.792 -11.417 1.00 0.00 N ATOM 526 CA LEU A 35 4.322 29.076 -11.392 1.00 0.00 C ATOM 527 C LEU A 35 5.148 30.068 -10.570 1.00 0.00 C ATOM 528 O LEU A 35 4.647 31.116 -10.166 1.00 0.00 O ATOM 529 CB LEU A 35 2.884 28.914 -10.895 1.00 0.00 C ATOM 530 CG LEU A 35 2.668 29.108 -9.392 1.00 0.00 C ATOM 531 CD1 LEU A 35 2.288 30.554 -9.075 1.00 0.00 C ATOM 532 CD2 LEU A 35 1.638 28.112 -8.854 1.00 0.00 C ATOM 0 H LEU A 35 4.745 27.160 -10.659 1.00 0.00 H new ATOM 0 HA LEU A 35 4.242 29.484 -12.400 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.254 29.627 -11.427 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.537 27.917 -11.166 1.00 0.00 H new ATOM 0 HG LEU A 35 3.610 28.905 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.140 30.664 -8.001 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.087 31.220 -9.402 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.366 30.810 -9.596 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.503 28.271 -7.784 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.687 28.260 -9.366 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.990 27.095 -9.028 1.00 0.00 H new ATOM 544 N MET A 36 6.402 29.700 -10.345 1.00 0.00 N ATOM 545 CA MET A 36 7.302 30.544 -9.577 1.00 0.00 C ATOM 546 C MET A 36 7.839 31.694 -10.433 1.00 0.00 C ATOM 547 O MET A 36 8.080 32.789 -9.927 1.00 0.00 O ATOM 548 CB MET A 36 8.471 29.704 -9.058 1.00 0.00 C ATOM 549 CG MET A 36 9.446 30.561 -8.248 1.00 0.00 C ATOM 550 SD MET A 36 11.127 30.088 -8.616 1.00 0.00 S ATOM 551 CE MET A 36 11.655 29.543 -7.000 1.00 0.00 C ATOM 0 H MET A 36 6.815 28.830 -10.681 1.00 0.00 H new ATOM 0 HA MET A 36 6.748 30.968 -8.740 1.00 0.00 H new ATOM 0 HB2 MET A 36 8.092 28.892 -8.437 1.00 0.00 H new ATOM 0 HB3 MET A 36 8.995 29.246 -9.897 1.00 0.00 H new ATOM 0 HG2 MET A 36 9.297 31.615 -8.482 1.00 0.00 H new ATOM 0 HG3 MET A 36 9.251 30.440 -7.183 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.692 29.210 -7.049 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.572 30.368 -6.293 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.024 28.717 -6.670 1.00 0.00 H new TER 561 MET A 36