USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 CYS SG : rot -11:sc= -0.417 USER MOD Set 1.2: A 14 CYS SG : rot -131:sc= 1.06 USER MOD Set 1.3: A 16 GLN : amide:sc= -0.0179 K(o=-0.015,f=-2.1!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.129 K(o=-0.015,f=-6.8) USER MOD Set 1.5: A 31 HIS : no HE2:sc= -0.764 K(o=-0.015,f=-8.5!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc= 1.29 (180deg=1.23) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= 0.957 (180deg=0.114) USER MOD Single : A 10 THR OG1 : rot 18:sc= 0.767 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0.327 (180deg=0.0635) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -85:sc= 0.805 USER MOD Single : A 36 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.095 -3.044 8.462 1.00 11.08 N ATOM 2 CA MET A 1 -7.160 -3.358 7.021 1.00 10.71 C ATOM 3 C MET A 1 -8.615 -3.601 6.623 1.00 9.77 C ATOM 4 O MET A 1 -9.407 -2.662 6.607 1.00 9.26 O ATOM 5 CB MET A 1 -6.275 -4.570 6.689 1.00 10.85 C ATOM 6 CG MET A 1 -4.798 -4.198 6.853 1.00 11.24 C ATOM 7 SD MET A 1 -3.655 -5.514 6.367 1.00 11.39 S ATOM 8 CE MET A 1 -2.089 -4.658 6.667 1.00 12.52 C ATOM 0 H1 MET A 1 -6.160 -2.650 8.690 1.00 11.08 H new ATOM 0 H2 MET A 1 -7.831 -2.349 8.699 1.00 11.08 H new ATOM 0 H3 MET A 1 -7.248 -3.912 9.014 1.00 11.08 H new ATOM 0 HA MET A 1 -6.778 -2.514 6.447 1.00 10.71 H new ATOM 0 HB2 MET A 1 -6.524 -5.404 7.345 1.00 10.85 H new ATOM 0 HB3 MET A 1 -6.464 -4.901 5.668 1.00 10.85 H new ATOM 0 HG2 MET A 1 -4.589 -3.309 6.258 1.00 11.24 H new ATOM 0 HG3 MET A 1 -4.613 -3.935 7.894 1.00 11.24 H new ATOM 0 HE1 MET A 1 -1.259 -5.320 6.421 1.00 12.52 H new ATOM 0 HE2 MET A 1 -2.037 -3.765 6.044 1.00 12.52 H new ATOM 0 HE3 MET A 1 -2.026 -4.372 7.717 1.00 12.52 H new ATOM 20 N SER A 2 -8.974 -4.859 6.316 1.00 9.83 N ATOM 21 CA SER A 2 -10.349 -5.206 5.990 1.00 8.89 C ATOM 22 C SER A 2 -11.233 -4.835 7.177 1.00 7.08 C ATOM 23 O SER A 2 -12.343 -4.336 7.004 1.00 4.77 O ATOM 24 CB SER A 2 -10.436 -6.702 5.683 1.00 11.16 C ATOM 25 OG SER A 2 -9.737 -7.431 6.674 1.00 12.38 O ATOM 0 H SER A 2 -8.325 -5.645 6.289 1.00 9.83 H new ATOM 0 HA SER A 2 -10.688 -4.661 5.109 1.00 8.89 H new ATOM 0 HB2 SER A 2 -11.479 -7.017 5.653 1.00 11.16 H new ATOM 0 HB3 SER A 2 -10.013 -6.907 4.700 1.00 11.16 H new ATOM 0 HG SER A 2 -9.795 -8.389 6.477 1.00 12.38 H new ATOM 31 N ASP A 3 -10.703 -5.072 8.382 1.00 8.77 N ATOM 32 CA ASP A 3 -11.358 -4.717 9.623 1.00 8.85 C ATOM 33 C ASP A 3 -10.311 -4.087 10.541 1.00 9.18 C ATOM 34 O ASP A 3 -9.112 -4.285 10.329 1.00 9.27 O ATOM 35 CB ASP A 3 -11.973 -5.971 10.257 1.00 11.16 C ATOM 36 CG ASP A 3 -12.707 -5.635 11.552 1.00 12.24 C ATOM 37 OD1 ASP A 3 -13.279 -4.523 11.614 1.00 11.65 O ATOM 38 OD2 ASP A 3 -12.680 -6.497 12.457 1.00 14.15 O ATOM 0 H ASP A 3 -9.797 -5.521 8.513 1.00 8.77 H new ATOM 0 HA ASP A 3 -12.165 -4.004 9.451 1.00 8.85 H new ATOM 0 HB2 ASP A 3 -12.665 -6.434 9.554 1.00 11.16 H new ATOM 0 HB3 ASP A 3 -11.189 -6.700 10.460 1.00 11.16 H new ATOM 43 N ASP A 4 -10.771 -3.330 11.548 1.00 9.50 N ATOM 44 CA ASP A 4 -9.900 -2.649 12.506 1.00 10.02 C ATOM 45 C ASP A 4 -8.896 -1.739 11.789 1.00 7.95 C ATOM 46 O ASP A 4 -7.850 -2.199 11.333 1.00 8.07 O ATOM 47 CB ASP A 4 -9.171 -3.675 13.383 1.00 12.38 C ATOM 48 CG ASP A 4 -8.258 -2.970 14.381 1.00 12.92 C ATOM 49 OD1 ASP A 4 -8.768 -2.066 15.082 1.00 12.41 O ATOM 50 OD2 ASP A 4 -7.062 -3.336 14.426 1.00 13.90 O ATOM 0 H ASP A 4 -11.765 -3.175 11.718 1.00 9.50 H new ATOM 0 HA ASP A 4 -10.521 -2.021 13.145 1.00 10.02 H new ATOM 0 HB2 ASP A 4 -9.897 -4.289 13.916 1.00 12.38 H new ATOM 0 HB3 ASP A 4 -8.585 -4.347 12.756 1.00 12.38 H new ATOM 55 N LYS A 5 -9.224 -0.436 11.712 1.00 6.76 N ATOM 56 CA LYS A 5 -8.360 0.577 11.096 1.00 5.26 C ATOM 57 C LYS A 5 -8.302 0.375 9.568 1.00 3.42 C ATOM 58 O LYS A 5 -8.488 -0.742 9.086 1.00 4.36 O ATOM 59 CB LYS A 5 -6.944 0.521 11.713 1.00 7.05 C ATOM 60 CG LYS A 5 -7.024 0.523 13.247 1.00 8.81 C ATOM 61 CD LYS A 5 -5.625 0.311 13.832 1.00 11.08 C ATOM 62 CE LYS A 5 -5.701 0.198 15.359 1.00 11.55 C ATOM 63 NZ LYS A 5 -6.393 -1.039 15.775 1.00 11.54 N ATOM 0 H LYS A 5 -10.099 -0.059 12.077 1.00 6.76 H new ATOM 0 HA LYS A 5 -8.780 1.563 11.293 1.00 5.26 H new ATOM 0 HB2 LYS A 5 -6.427 -0.376 11.371 1.00 7.05 H new ATOM 0 HB3 LYS A 5 -6.359 1.375 11.373 1.00 7.05 H new ATOM 0 HG2 LYS A 5 -7.437 1.468 13.599 1.00 8.81 H new ATOM 0 HG3 LYS A 5 -7.695 -0.265 13.588 1.00 8.81 H new ATOM 0 HD2 LYS A 5 -5.182 -0.593 13.415 1.00 11.08 H new ATOM 0 HD3 LYS A 5 -4.977 1.142 13.553 1.00 11.08 H new ATOM 0 HE2 LYS A 5 -4.694 0.211 15.777 1.00 11.55 H new ATOM 0 HE3 LYS A 5 -6.226 1.064 15.764 1.00 11.55 H new ATOM 0 HZ1 LYS A 5 -6.224 -1.208 16.787 1.00 11.54 H new ATOM 0 HZ2 LYS A 5 -7.414 -0.939 15.606 1.00 11.54 H new ATOM 0 HZ3 LYS A 5 -6.028 -1.843 15.225 1.00 11.54 H new ATOM 77 N PRO A 6 -8.044 1.456 8.797 1.00 1.60 N ATOM 78 CA PRO A 6 -7.945 1.378 7.350 1.00 0.46 C ATOM 79 C PRO A 6 -6.734 0.533 6.923 1.00 0.23 C ATOM 80 O PRO A 6 -6.092 -0.114 7.754 1.00 0.25 O ATOM 81 CB PRO A 6 -7.813 2.825 6.862 1.00 2.63 C ATOM 82 CG PRO A 6 -7.683 3.709 8.109 1.00 3.60 C ATOM 83 CD PRO A 6 -7.850 2.795 9.321 1.00 2.96 C ATOM 0 HA PRO A 6 -8.819 0.892 6.916 1.00 0.46 H new ATOM 0 HB2 PRO A 6 -6.941 2.937 6.218 1.00 2.63 H new ATOM 0 HB3 PRO A 6 -8.683 3.114 6.273 1.00 2.63 H new ATOM 0 HG2 PRO A 6 -6.713 4.206 8.131 1.00 3.60 H new ATOM 0 HG3 PRO A 6 -8.442 4.492 8.108 1.00 3.60 H new ATOM 0 HD2 PRO A 6 -6.971 2.837 9.964 1.00 2.96 H new ATOM 0 HD3 PRO A 6 -8.703 3.103 9.926 1.00 2.96 H new ATOM 91 N PHE A 7 -6.429 0.540 5.619 1.00 0.52 N ATOM 92 CA PHE A 7 -5.324 -0.234 5.077 1.00 0.68 C ATOM 93 C PHE A 7 -4.033 0.577 5.142 1.00 0.54 C ATOM 94 O PHE A 7 -3.868 1.539 4.394 1.00 0.38 O ATOM 95 CB PHE A 7 -5.643 -0.625 3.631 1.00 1.05 C ATOM 96 CG PHE A 7 -6.924 -1.419 3.487 1.00 1.22 C ATOM 97 CD1 PHE A 7 -8.151 -0.753 3.320 1.00 1.26 C ATOM 98 CD2 PHE A 7 -6.888 -2.825 3.517 1.00 1.38 C ATOM 99 CE1 PHE A 7 -9.338 -1.490 3.181 1.00 1.43 C ATOM 100 CE2 PHE A 7 -8.077 -3.561 3.377 1.00 1.54 C ATOM 101 CZ PHE A 7 -9.301 -2.893 3.207 1.00 1.54 C ATOM 0 H PHE A 7 -6.941 1.080 4.922 1.00 0.52 H new ATOM 0 HA PHE A 7 -5.187 -1.139 5.669 1.00 0.68 H new ATOM 0 HB2 PHE A 7 -5.716 0.279 3.026 1.00 1.05 H new ATOM 0 HB3 PHE A 7 -4.815 -1.210 3.231 1.00 1.05 H new ATOM 0 HD1 PHE A 7 -8.180 0.326 3.299 1.00 1.26 H new ATOM 0 HD2 PHE A 7 -5.947 -3.339 3.648 1.00 1.38 H new ATOM 0 HE1 PHE A 7 -10.280 -0.977 3.054 1.00 1.43 H new ATOM 0 HE2 PHE A 7 -8.050 -4.640 3.400 1.00 1.54 H new ATOM 0 HZ PHE A 7 -10.214 -3.459 3.096 1.00 1.54 H new ATOM 111 N LEU A 8 -3.118 0.176 6.036 1.00 0.86 N ATOM 112 CA LEU A 8 -1.825 0.833 6.187 1.00 0.85 C ATOM 113 C LEU A 8 -0.790 0.063 5.358 1.00 0.88 C ATOM 114 O LEU A 8 -0.659 -1.150 5.502 1.00 1.25 O ATOM 115 CB LEU A 8 -1.448 0.866 7.677 1.00 1.27 C ATOM 116 CG LEU A 8 -0.905 2.251 8.064 1.00 0.95 C ATOM 117 CD1 LEU A 8 -0.709 2.310 9.580 1.00 1.41 C ATOM 118 CD2 LEU A 8 0.437 2.510 7.371 1.00 0.60 C ATOM 0 H LEU A 8 -3.259 -0.611 6.670 1.00 0.86 H new ATOM 0 HA LEU A 8 -1.862 1.862 5.828 1.00 0.85 H new ATOM 0 HB2 LEU A 8 -2.321 0.628 8.285 1.00 1.27 H new ATOM 0 HB3 LEU A 8 -0.698 0.103 7.885 1.00 1.27 H new ATOM 0 HG LEU A 8 -1.619 3.012 7.749 1.00 0.95 H new ATOM 0 HD11 LEU A 8 -0.324 3.291 9.859 1.00 1.41 H new ATOM 0 HD12 LEU A 8 -1.664 2.140 10.077 1.00 1.41 H new ATOM 0 HD13 LEU A 8 0.001 1.541 9.885 1.00 1.41 H new ATOM 0 HD21 LEU A 8 0.809 3.495 7.655 1.00 0.60 H new ATOM 0 HD22 LEU A 8 1.156 1.749 7.675 1.00 0.60 H new ATOM 0 HD23 LEU A 8 0.302 2.471 6.290 1.00 0.60 H new ATOM 130 N CYS A 9 -0.073 0.769 4.474 1.00 0.65 N ATOM 131 CA CYS A 9 0.893 0.143 3.569 1.00 0.97 C ATOM 132 C CYS A 9 2.051 -0.513 4.322 1.00 1.39 C ATOM 133 O CYS A 9 2.531 -1.566 3.897 1.00 3.11 O ATOM 134 CB CYS A 9 1.430 1.194 2.602 1.00 0.84 C ATOM 135 SG CYS A 9 2.671 0.418 1.536 1.00 1.42 S ATOM 0 H CYS A 9 -0.147 1.781 4.368 1.00 0.65 H new ATOM 0 HA CYS A 9 0.377 -0.646 3.022 1.00 0.97 H new ATOM 0 HB2 CYS A 9 0.619 1.605 2.001 1.00 0.84 H new ATOM 0 HB3 CYS A 9 1.871 2.025 3.153 1.00 0.84 H new ATOM 0 HG CYS A 9 2.966 -0.760 2.000 1.00 1.42 H new ATOM 140 N THR A 10 2.509 0.112 5.419 1.00 1.71 N ATOM 141 CA THR A 10 3.644 -0.389 6.201 1.00 1.72 C ATOM 142 C THR A 10 4.771 -0.837 5.262 1.00 1.63 C ATOM 143 O THR A 10 5.071 -2.028 5.168 1.00 1.08 O ATOM 144 CB THR A 10 3.198 -1.541 7.123 1.00 1.65 C ATOM 145 OG1 THR A 10 2.589 -2.566 6.368 1.00 2.56 O ATOM 146 CG2 THR A 10 2.202 -1.021 8.157 1.00 2.41 C ATOM 0 H THR A 10 2.104 0.974 5.785 1.00 1.71 H new ATOM 0 HA THR A 10 4.023 0.415 6.832 1.00 1.72 H new ATOM 0 HB THR A 10 4.077 -1.941 7.628 1.00 1.65 H new ATOM 0 HG1 THR A 10 2.827 -2.462 5.423 1.00 2.56 H new ATOM 0 HG21 THR A 10 1.890 -1.840 8.806 1.00 2.41 H new ATOM 0 HG22 THR A 10 2.673 -0.242 8.756 1.00 2.41 H new ATOM 0 HG23 THR A 10 1.330 -0.610 7.648 1.00 2.41 H new ATOM 154 N ALA A 11 5.389 0.128 4.570 1.00 2.34 N ATOM 155 CA ALA A 11 6.488 -0.146 3.652 1.00 2.60 C ATOM 156 C ALA A 11 7.812 0.166 4.365 1.00 2.88 C ATOM 157 O ALA A 11 7.796 0.695 5.475 1.00 2.78 O ATOM 158 CB ALA A 11 6.312 0.703 2.388 1.00 2.48 C ATOM 0 H ALA A 11 5.139 1.115 4.634 1.00 2.34 H new ATOM 0 HA ALA A 11 6.495 -1.194 3.353 1.00 2.60 H new ATOM 0 HB1 ALA A 11 7.131 0.502 1.698 1.00 2.48 H new ATOM 0 HB2 ALA A 11 5.365 0.452 1.910 1.00 2.48 H new ATOM 0 HB3 ALA A 11 6.314 1.760 2.656 1.00 2.48 H new ATOM 164 N PRO A 12 8.963 -0.161 3.740 1.00 3.38 N ATOM 165 CA PRO A 12 10.262 0.078 4.337 1.00 3.77 C ATOM 166 C PRO A 12 10.438 1.555 4.699 1.00 3.16 C ATOM 167 O PRO A 12 10.735 1.876 5.847 1.00 3.39 O ATOM 168 CB PRO A 12 11.292 -0.382 3.298 1.00 4.41 C ATOM 169 CG PRO A 12 10.506 -1.016 2.143 1.00 4.22 C ATOM 170 CD PRO A 12 9.024 -0.783 2.433 1.00 3.71 C ATOM 0 HA PRO A 12 10.382 -0.470 5.272 1.00 3.77 H new ATOM 0 HB2 PRO A 12 11.886 0.460 2.944 1.00 4.41 H new ATOM 0 HB3 PRO A 12 11.986 -1.101 3.734 1.00 4.41 H new ATOM 0 HG2 PRO A 12 10.788 -0.566 1.191 1.00 4.22 H new ATOM 0 HG3 PRO A 12 10.722 -2.082 2.068 1.00 4.22 H new ATOM 0 HD2 PRO A 12 8.575 -0.142 1.675 1.00 3.71 H new ATOM 0 HD3 PRO A 12 8.472 -1.723 2.423 1.00 3.71 H new ATOM 178 N GLY A 13 10.254 2.446 3.715 1.00 2.69 N ATOM 179 CA GLY A 13 10.394 3.883 3.926 1.00 2.05 C ATOM 180 C GLY A 13 9.037 4.581 3.828 1.00 1.29 C ATOM 181 O GLY A 13 8.816 5.602 4.473 1.00 0.30 O ATOM 0 H GLY A 13 10.006 2.188 2.760 1.00 2.69 H new ATOM 0 HA2 GLY A 13 10.834 4.070 4.905 1.00 2.05 H new ATOM 0 HA3 GLY A 13 11.076 4.299 3.185 1.00 2.05 H new ATOM 185 N CYS A 14 8.130 4.030 3.011 1.00 2.41 N ATOM 186 CA CYS A 14 6.807 4.616 2.806 1.00 1.90 C ATOM 187 C CYS A 14 5.801 3.998 3.778 1.00 1.77 C ATOM 188 O CYS A 14 5.991 2.876 4.234 1.00 1.91 O ATOM 189 CB CYS A 14 6.377 4.374 1.359 1.00 2.00 C ATOM 190 SG CYS A 14 4.984 5.459 0.970 1.00 1.79 S ATOM 0 H CYS A 14 8.294 3.174 2.480 1.00 2.41 H new ATOM 0 HA CYS A 14 6.845 5.689 2.996 1.00 1.90 H new ATOM 0 HB2 CYS A 14 7.208 4.570 0.681 1.00 2.00 H new ATOM 0 HB3 CYS A 14 6.092 3.331 1.220 1.00 2.00 H new ATOM 0 HG CYS A 14 4.033 4.764 0.420 1.00 1.79 H new ATOM 195 N GLY A 15 4.723 4.729 4.094 1.00 1.51 N ATOM 196 CA GLY A 15 3.697 4.229 4.996 1.00 1.42 C ATOM 197 C GLY A 15 2.383 4.970 4.775 1.00 1.03 C ATOM 198 O GLY A 15 1.801 5.492 5.722 1.00 0.99 O ATOM 0 H GLY A 15 4.546 5.667 3.734 1.00 1.51 H new ATOM 0 HA2 GLY A 15 3.551 3.161 4.833 1.00 1.42 H new ATOM 0 HA3 GLY A 15 4.021 4.353 6.029 1.00 1.42 H new ATOM 202 N GLN A 16 1.911 5.014 3.520 1.00 0.83 N ATOM 203 CA GLN A 16 0.661 5.684 3.194 1.00 0.45 C ATOM 204 C GLN A 16 -0.522 4.801 3.589 1.00 0.38 C ATOM 205 O GLN A 16 -0.350 3.613 3.883 1.00 0.47 O ATOM 206 CB GLN A 16 0.623 6.006 1.698 1.00 0.55 C ATOM 207 CG GLN A 16 1.582 7.163 1.395 1.00 0.64 C ATOM 208 CD GLN A 16 1.617 7.477 -0.099 1.00 1.01 C ATOM 209 OE1 GLN A 16 0.832 6.937 -0.871 1.00 2.75 O ATOM 210 NE2 GLN A 16 2.536 8.353 -0.503 1.00 1.82 N ATOM 0 H GLN A 16 2.382 4.591 2.720 1.00 0.83 H new ATOM 0 HA GLN A 16 0.593 6.618 3.752 1.00 0.45 H new ATOM 0 HB2 GLN A 16 0.905 5.126 1.119 1.00 0.55 H new ATOM 0 HB3 GLN A 16 -0.391 6.273 1.399 1.00 0.55 H new ATOM 0 HG2 GLN A 16 1.272 8.050 1.948 1.00 0.64 H new ATOM 0 HG3 GLN A 16 2.584 6.907 1.739 1.00 0.64 H new ATOM 0 HE21 GLN A 16 3.169 8.778 0.175 1.00 1.82 H new ATOM 0 HE22 GLN A 16 2.607 8.599 -1.490 1.00 1.82 H new ATOM 219 N ARG A 17 -1.719 5.396 3.594 1.00 0.31 N ATOM 220 CA ARG A 17 -2.947 4.711 3.967 1.00 0.38 C ATOM 221 C ARG A 17 -3.987 4.939 2.883 1.00 0.31 C ATOM 222 O ARG A 17 -4.004 5.996 2.252 1.00 0.29 O ATOM 223 CB ARG A 17 -3.430 5.256 5.319 1.00 0.53 C ATOM 224 CG ARG A 17 -4.779 4.631 5.712 1.00 0.22 C ATOM 225 CD ARG A 17 -5.931 5.584 5.357 1.00 0.90 C ATOM 226 NE ARG A 17 -5.954 6.745 6.256 1.00 2.03 N ATOM 227 CZ ARG A 17 -6.877 7.718 6.171 1.00 3.06 C ATOM 228 NH1 ARG A 17 -7.838 7.656 5.239 1.00 3.22 N ATOM 229 NH2 ARG A 17 -6.836 8.752 7.022 1.00 4.05 N ATOM 0 H ARG A 17 -1.857 6.373 3.337 1.00 0.31 H new ATOM 0 HA ARG A 17 -2.777 3.639 4.065 1.00 0.38 H new ATOM 0 HB2 ARG A 17 -2.688 5.042 6.088 1.00 0.53 H new ATOM 0 HB3 ARG A 17 -3.529 6.340 5.264 1.00 0.53 H new ATOM 0 HG2 ARG A 17 -4.912 3.681 5.195 1.00 0.22 H new ATOM 0 HG3 ARG A 17 -4.791 4.417 6.781 1.00 0.22 H new ATOM 0 HD2 ARG A 17 -5.824 5.921 4.326 1.00 0.90 H new ATOM 0 HD3 ARG A 17 -6.880 5.052 5.421 1.00 0.90 H new ATOM 0 HE ARG A 17 -5.237 6.816 6.978 1.00 2.03 H new ATOM 0 HH11 ARG A 17 -7.870 6.869 4.591 1.00 3.22 H new ATOM 0 HH12 ARG A 17 -8.537 8.396 5.177 1.00 3.22 H new ATOM 0 HH21 ARG A 17 -6.105 8.799 7.732 1.00 4.05 H new ATOM 0 HH22 ARG A 17 -7.535 9.492 6.960 1.00 4.05 H new ATOM 243 N PHE A 18 -4.851 3.945 2.668 1.00 0.44 N ATOM 244 CA PHE A 18 -5.892 4.026 1.656 1.00 0.50 C ATOM 245 C PHE A 18 -7.177 3.417 2.195 1.00 0.82 C ATOM 246 O PHE A 18 -7.137 2.539 3.058 1.00 1.09 O ATOM 247 CB PHE A 18 -5.437 3.284 0.394 1.00 0.28 C ATOM 248 CG PHE A 18 -4.062 3.701 -0.086 1.00 0.19 C ATOM 249 CD1 PHE A 18 -2.917 3.163 0.522 1.00 0.22 C ATOM 250 CD2 PHE A 18 -3.929 4.633 -1.131 1.00 0.43 C ATOM 251 CE1 PHE A 18 -1.642 3.552 0.092 1.00 0.45 C ATOM 252 CE2 PHE A 18 -2.650 5.021 -1.564 1.00 0.59 C ATOM 253 CZ PHE A 18 -1.507 4.481 -0.951 1.00 0.60 C ATOM 0 H PHE A 18 -4.845 3.069 3.190 1.00 0.44 H new ATOM 0 HA PHE A 18 -6.078 5.070 1.404 1.00 0.50 H new ATOM 0 HB2 PHE A 18 -5.435 2.212 0.592 1.00 0.28 H new ATOM 0 HB3 PHE A 18 -6.160 3.459 -0.402 1.00 0.28 H new ATOM 0 HD1 PHE A 18 -3.019 2.447 1.324 1.00 0.22 H new ATOM 0 HD2 PHE A 18 -4.808 5.050 -1.600 1.00 0.43 H new ATOM 0 HE1 PHE A 18 -0.763 3.137 0.563 1.00 0.45 H new ATOM 0 HE2 PHE A 18 -2.545 5.734 -2.368 1.00 0.59 H new ATOM 0 HZ PHE A 18 -0.524 4.781 -1.283 1.00 0.60 H new ATOM 263 N THR A 19 -8.315 3.880 1.676 1.00 1.00 N ATOM 264 CA THR A 19 -9.616 3.361 2.064 1.00 1.29 C ATOM 265 C THR A 19 -9.884 2.059 1.306 1.00 0.79 C ATOM 266 O THR A 19 -10.643 1.214 1.772 1.00 0.98 O ATOM 267 CB THR A 19 -10.689 4.412 1.751 1.00 1.79 C ATOM 268 OG1 THR A 19 -10.278 5.666 2.259 1.00 3.57 O ATOM 269 CG2 THR A 19 -12.018 4.016 2.400 1.00 3.33 C ATOM 0 H THR A 19 -8.355 4.623 0.978 1.00 1.00 H new ATOM 0 HA THR A 19 -9.639 3.149 3.133 1.00 1.29 H new ATOM 0 HB THR A 19 -10.822 4.474 0.671 1.00 1.79 H new ATOM 0 HG1 THR A 19 -10.961 6.340 2.059 1.00 3.57 H new ATOM 0 HG21 THR A 19 -12.773 4.769 2.172 1.00 3.33 H new ATOM 0 HG22 THR A 19 -12.339 3.050 2.011 1.00 3.33 H new ATOM 0 HG23 THR A 19 -11.889 3.947 3.480 1.00 3.33 H new ATOM 277 N ASN A 20 -9.249 1.908 0.132 1.00 0.28 N ATOM 278 CA ASN A 20 -9.395 0.728 -0.701 1.00 0.30 C ATOM 279 C ASN A 20 -8.084 -0.034 -0.724 1.00 0.25 C ATOM 280 O ASN A 20 -7.021 0.560 -0.922 1.00 0.33 O ATOM 281 CB ASN A 20 -9.775 1.153 -2.123 1.00 0.85 C ATOM 282 CG ASN A 20 -11.285 1.150 -2.310 1.00 0.44 C ATOM 283 OD1 ASN A 20 -11.967 2.081 -1.892 1.00 1.07 O ATOM 284 ND2 ASN A 20 -11.806 0.098 -2.943 1.00 2.46 N ATOM 0 H ASN A 20 -8.620 2.610 -0.257 1.00 0.28 H new ATOM 0 HA ASN A 20 -10.178 0.086 -0.297 1.00 0.30 H new ATOM 0 HB2 ASN A 20 -9.382 2.149 -2.325 1.00 0.85 H new ATOM 0 HB3 ASN A 20 -9.315 0.477 -2.843 1.00 0.85 H new ATOM 0 HD21 ASN A 20 -12.813 0.043 -3.098 1.00 2.46 H new ATOM 0 HD22 ASN A 20 -11.198 -0.652 -3.272 1.00 2.46 H new ATOM 291 N GLU A 21 -8.154 -1.353 -0.534 1.00 0.17 N ATOM 292 CA GLU A 21 -6.972 -2.189 -0.572 1.00 0.15 C ATOM 293 C GLU A 21 -6.408 -2.210 -1.994 1.00 0.13 C ATOM 294 O GLU A 21 -5.233 -2.490 -2.190 1.00 0.22 O ATOM 295 CB GLU A 21 -7.333 -3.601 -0.099 1.00 0.21 C ATOM 296 CG GLU A 21 -6.063 -4.352 0.317 1.00 2.51 C ATOM 297 CD GLU A 21 -6.411 -5.624 1.081 1.00 2.70 C ATOM 298 OE1 GLU A 21 -7.184 -6.430 0.522 1.00 1.91 O ATOM 299 OE2 GLU A 21 -5.895 -5.764 2.213 1.00 3.77 O ATOM 0 H GLU A 21 -9.022 -1.857 -0.353 1.00 0.17 H new ATOM 0 HA GLU A 21 -6.207 -1.788 0.093 1.00 0.15 H new ATOM 0 HB2 GLU A 21 -8.026 -3.547 0.741 1.00 0.21 H new ATOM 0 HB3 GLU A 21 -7.841 -4.142 -0.897 1.00 0.21 H new ATOM 0 HG2 GLU A 21 -5.477 -4.603 -0.567 1.00 2.51 H new ATOM 0 HG3 GLU A 21 -5.441 -3.708 0.939 1.00 2.51 H new ATOM 306 N ASP A 22 -7.257 -1.903 -2.982 1.00 0.13 N ATOM 307 CA ASP A 22 -6.856 -1.857 -4.379 1.00 0.15 C ATOM 308 C ASP A 22 -5.685 -0.891 -4.555 1.00 0.20 C ATOM 309 O ASP A 22 -4.657 -1.245 -5.136 1.00 0.15 O ATOM 310 CB ASP A 22 -8.052 -1.395 -5.219 1.00 0.20 C ATOM 311 CG ASP A 22 -9.309 -2.190 -4.881 1.00 0.24 C ATOM 312 OD1 ASP A 22 -9.967 -1.810 -3.883 1.00 0.26 O ATOM 313 OD2 ASP A 22 -9.587 -3.156 -5.621 1.00 0.38 O ATOM 0 H ASP A 22 -8.240 -1.681 -2.827 1.00 0.13 H new ATOM 0 HA ASP A 22 -6.538 -2.847 -4.706 1.00 0.15 H new ATOM 0 HB2 ASP A 22 -8.233 -0.334 -5.045 1.00 0.20 H new ATOM 0 HB3 ASP A 22 -7.821 -1.510 -6.278 1.00 0.20 H new ATOM 318 N HIS A 23 -5.846 0.336 -4.051 1.00 0.31 N ATOM 319 CA HIS A 23 -4.816 1.357 -4.161 1.00 0.40 C ATOM 320 C HIS A 23 -3.598 0.955 -3.339 1.00 0.41 C ATOM 321 O HIS A 23 -2.461 1.193 -3.745 1.00 0.47 O ATOM 322 CB HIS A 23 -5.372 2.699 -3.676 1.00 0.47 C ATOM 323 CG HIS A 23 -6.683 3.065 -4.326 1.00 0.55 C ATOM 324 ND1 HIS A 23 -7.037 2.644 -5.603 1.00 0.51 N ATOM 325 CD2 HIS A 23 -7.748 3.813 -3.893 1.00 0.84 C ATOM 326 CE1 HIS A 23 -8.261 3.151 -5.853 1.00 0.58 C ATOM 327 NE2 HIS A 23 -8.753 3.876 -4.847 1.00 0.82 N ATOM 0 H HIS A 23 -6.687 0.641 -3.561 1.00 0.31 H new ATOM 0 HA HIS A 23 -4.512 1.457 -5.203 1.00 0.40 H new ATOM 0 HB2 HIS A 23 -5.507 2.660 -2.595 1.00 0.47 H new ATOM 0 HB3 HIS A 23 -4.642 3.483 -3.878 1.00 0.47 H new ATOM 0 HD2 HIS A 23 -7.798 4.294 -2.927 1.00 0.84 H new ATOM 0 HE1 HIS A 23 -8.792 2.986 -6.779 1.00 0.58 H new ATOM 0 HE2 HIS A 23 -9.650 4.359 -4.793 1.00 0.82 H new ATOM 335 N LEU A 24 -3.834 0.337 -2.183 1.00 0.42 N ATOM 336 CA LEU A 24 -2.754 -0.112 -1.325 1.00 0.50 C ATOM 337 C LEU A 24 -1.948 -1.201 -2.034 1.00 0.44 C ATOM 338 O LEU A 24 -0.743 -1.275 -1.865 1.00 0.53 O ATOM 339 CB LEU A 24 -3.335 -0.643 -0.017 1.00 0.57 C ATOM 340 CG LEU A 24 -2.198 -0.973 0.969 1.00 0.44 C ATOM 341 CD1 LEU A 24 -2.272 -0.045 2.177 1.00 0.22 C ATOM 342 CD2 LEU A 24 -2.331 -2.426 1.432 1.00 0.85 C ATOM 0 H LEU A 24 -4.768 0.138 -1.824 1.00 0.42 H new ATOM 0 HA LEU A 24 -2.089 0.723 -1.104 1.00 0.50 H new ATOM 0 HB2 LEU A 24 -4.004 0.098 0.421 1.00 0.57 H new ATOM 0 HB3 LEU A 24 -3.931 -1.535 -0.210 1.00 0.57 H new ATOM 0 HG LEU A 24 -1.239 -0.834 0.470 1.00 0.44 H new ATOM 0 HD11 LEU A 24 -1.465 -0.284 2.870 1.00 0.22 H new ATOM 0 HD12 LEU A 24 -2.173 0.989 1.848 1.00 0.22 H new ATOM 0 HD13 LEU A 24 -3.231 -0.176 2.678 1.00 0.22 H new ATOM 0 HD21 LEU A 24 -1.527 -2.661 2.130 1.00 0.85 H new ATOM 0 HD22 LEU A 24 -3.292 -2.564 1.927 1.00 0.85 H new ATOM 0 HD23 LEU A 24 -2.268 -3.090 0.570 1.00 0.85 H new ATOM 354 N ALA A 25 -2.619 -2.044 -2.821 1.00 0.31 N ATOM 355 CA ALA A 25 -1.968 -3.138 -3.521 1.00 0.27 C ATOM 356 C ALA A 25 -0.933 -2.608 -4.510 1.00 0.19 C ATOM 357 O ALA A 25 0.223 -3.002 -4.448 1.00 0.20 O ATOM 358 CB ALA A 25 -3.025 -3.969 -4.245 1.00 0.26 C ATOM 0 H ALA A 25 -3.624 -1.983 -2.987 1.00 0.31 H new ATOM 0 HA ALA A 25 -1.446 -3.766 -2.798 1.00 0.27 H new ATOM 0 HB1 ALA A 25 -2.542 -4.792 -4.772 1.00 0.26 H new ATOM 0 HB2 ALA A 25 -3.733 -4.369 -3.519 1.00 0.26 H new ATOM 0 HB3 ALA A 25 -3.555 -3.340 -4.961 1.00 0.26 H new ATOM 364 N VAL A 26 -1.344 -1.721 -5.426 1.00 0.17 N ATOM 365 CA VAL A 26 -0.425 -1.178 -6.429 1.00 0.23 C ATOM 366 C VAL A 26 0.700 -0.390 -5.748 1.00 0.33 C ATOM 367 O VAL A 26 1.861 -0.480 -6.153 1.00 0.34 O ATOM 368 CB VAL A 26 -1.189 -0.297 -7.439 1.00 0.35 C ATOM 369 CG1 VAL A 26 -2.194 -1.157 -8.211 1.00 0.35 C ATOM 370 CG2 VAL A 26 -1.937 0.839 -6.727 1.00 0.42 C ATOM 0 H VAL A 26 -2.299 -1.368 -5.492 1.00 0.17 H new ATOM 0 HA VAL A 26 0.025 -2.005 -6.978 1.00 0.23 H new ATOM 0 HB VAL A 26 -0.465 0.142 -8.125 1.00 0.35 H new ATOM 0 HG11 VAL A 26 -2.734 -0.534 -8.924 1.00 0.35 H new ATOM 0 HG12 VAL A 26 -1.664 -1.945 -8.746 1.00 0.35 H new ATOM 0 HG13 VAL A 26 -2.901 -1.605 -7.513 1.00 0.35 H new ATOM 0 HG21 VAL A 26 -2.466 1.444 -7.463 1.00 0.42 H new ATOM 0 HG22 VAL A 26 -2.653 0.417 -6.022 1.00 0.42 H new ATOM 0 HG23 VAL A 26 -1.223 1.464 -6.190 1.00 0.42 H new ATOM 380 N HIS A 27 0.352 0.380 -4.716 1.00 0.43 N ATOM 381 CA HIS A 27 1.305 1.192 -3.990 1.00 0.61 C ATOM 382 C HIS A 27 2.342 0.304 -3.312 1.00 0.59 C ATOM 383 O HIS A 27 3.547 0.501 -3.464 1.00 0.63 O ATOM 384 CB HIS A 27 0.524 1.989 -2.950 1.00 0.76 C ATOM 385 CG HIS A 27 1.381 2.926 -2.165 1.00 1.24 C ATOM 386 ND1 HIS A 27 2.001 4.038 -2.717 1.00 1.53 N ATOM 387 CD2 HIS A 27 1.727 2.940 -0.852 1.00 1.56 C ATOM 388 CE1 HIS A 27 2.670 4.640 -1.715 1.00 1.91 C ATOM 389 NE2 HIS A 27 2.542 4.016 -0.541 1.00 1.95 N ATOM 0 H HIS A 27 -0.603 0.452 -4.366 1.00 0.43 H new ATOM 0 HA HIS A 27 1.835 1.863 -4.666 1.00 0.61 H new ATOM 0 HB2 HIS A 27 -0.261 2.557 -3.450 1.00 0.76 H new ATOM 0 HB3 HIS A 27 0.031 1.298 -2.266 1.00 0.76 H new ATOM 0 HD1 HIS A 27 1.958 4.340 -3.690 1.00 1.53 H new ATOM 0 HD2 HIS A 27 1.405 2.200 -0.135 1.00 1.56 H new ATOM 0 HE1 HIS A 27 3.253 5.539 -1.848 1.00 1.91 H new ATOM 397 N LYS A 28 1.850 -0.670 -2.555 1.00 0.65 N ATOM 398 CA LYS A 28 2.674 -1.591 -1.805 1.00 0.76 C ATOM 399 C LYS A 28 3.507 -2.463 -2.742 1.00 0.60 C ATOM 400 O LYS A 28 4.665 -2.735 -2.460 1.00 0.67 O ATOM 401 CB LYS A 28 1.751 -2.445 -0.936 1.00 0.98 C ATOM 402 CG LYS A 28 2.571 -3.393 -0.077 1.00 1.11 C ATOM 403 CD LYS A 28 1.901 -3.549 1.288 1.00 1.94 C ATOM 404 CE LYS A 28 2.788 -4.395 2.213 1.00 1.60 C ATOM 405 NZ LYS A 28 4.046 -3.696 2.547 1.00 2.80 N ATOM 0 H LYS A 28 0.850 -0.839 -2.448 1.00 0.65 H new ATOM 0 HA LYS A 28 3.375 -1.042 -1.176 1.00 0.76 H new ATOM 0 HB2 LYS A 28 1.140 -1.803 -0.301 1.00 0.98 H new ATOM 0 HB3 LYS A 28 1.067 -3.013 -1.567 1.00 0.98 H new ATOM 0 HG2 LYS A 28 2.656 -4.363 -0.566 1.00 1.11 H new ATOM 0 HG3 LYS A 28 3.583 -3.008 0.044 1.00 1.11 H new ATOM 0 HD2 LYS A 28 1.729 -2.569 1.732 1.00 1.94 H new ATOM 0 HD3 LYS A 28 0.926 -4.022 1.172 1.00 1.94 H new ATOM 0 HE2 LYS A 28 2.244 -4.625 3.129 1.00 1.60 H new ATOM 0 HE3 LYS A 28 3.016 -5.345 1.730 1.00 1.60 H new ATOM 0 HZ1 LYS A 28 4.685 -4.349 3.044 1.00 2.80 H new ATOM 0 HZ2 LYS A 28 4.501 -3.364 1.673 1.00 2.80 H new ATOM 0 HZ3 LYS A 28 3.839 -2.882 3.160 1.00 2.80 H new ATOM 419 N HIS A 29 2.907 -2.900 -3.850 1.00 0.47 N ATOM 420 CA HIS A 29 3.581 -3.746 -4.821 1.00 0.56 C ATOM 421 C HIS A 29 4.915 -3.126 -5.228 1.00 0.54 C ATOM 422 O HIS A 29 5.949 -3.787 -5.163 1.00 0.96 O ATOM 423 CB HIS A 29 2.667 -3.928 -6.038 1.00 0.53 C ATOM 424 CG HIS A 29 3.376 -4.518 -7.227 1.00 0.45 C ATOM 425 ND1 HIS A 29 4.055 -5.729 -7.177 1.00 0.93 N ATOM 426 CD2 HIS A 29 3.526 -4.084 -8.519 1.00 1.62 C ATOM 427 CE1 HIS A 29 4.555 -5.944 -8.410 1.00 0.36 C ATOM 428 NE2 HIS A 29 4.267 -4.974 -9.278 1.00 1.49 N ATOM 0 H HIS A 29 1.943 -2.675 -4.094 1.00 0.47 H new ATOM 0 HA HIS A 29 3.790 -4.721 -4.381 1.00 0.56 H new ATOM 0 HB2 HIS A 29 1.832 -4.573 -5.764 1.00 0.53 H new ATOM 0 HB3 HIS A 29 2.246 -2.962 -6.316 1.00 0.53 H new ATOM 0 HD2 HIS A 29 3.116 -3.160 -8.899 1.00 1.62 H new ATOM 0 HE1 HIS A 29 5.133 -6.818 -8.670 1.00 0.36 H new ATOM 0 HE2 HIS A 29 4.529 -4.904 -10.261 1.00 1.49 H new ATOM 436 N LYS A 30 4.892 -1.856 -5.649 1.00 0.36 N ATOM 437 CA LYS A 30 6.102 -1.176 -6.093 1.00 0.68 C ATOM 438 C LYS A 30 7.127 -1.073 -4.958 1.00 0.30 C ATOM 439 O LYS A 30 8.327 -1.108 -5.214 1.00 0.33 O ATOM 440 CB LYS A 30 5.742 0.212 -6.624 1.00 1.15 C ATOM 441 CG LYS A 30 4.897 0.075 -7.898 1.00 2.70 C ATOM 442 CD LYS A 30 4.966 1.369 -8.715 1.00 3.17 C ATOM 443 CE LYS A 30 6.229 1.365 -9.585 1.00 3.82 C ATOM 444 NZ LYS A 30 6.343 2.612 -10.360 1.00 2.29 N ATOM 0 H LYS A 30 4.048 -1.284 -5.689 1.00 0.36 H new ATOM 0 HA LYS A 30 6.557 -1.759 -6.893 1.00 0.68 H new ATOM 0 HB2 LYS A 30 5.189 0.769 -5.868 1.00 1.15 H new ATOM 0 HB3 LYS A 30 6.649 0.777 -6.837 1.00 1.15 H new ATOM 0 HG2 LYS A 30 5.259 -0.762 -8.496 1.00 2.70 H new ATOM 0 HG3 LYS A 30 3.862 -0.144 -7.636 1.00 2.70 H new ATOM 0 HD2 LYS A 30 4.080 1.461 -9.344 1.00 3.17 H new ATOM 0 HD3 LYS A 30 4.975 2.231 -8.048 1.00 3.17 H new ATOM 0 HE2 LYS A 30 7.109 1.244 -8.953 1.00 3.82 H new ATOM 0 HE3 LYS A 30 6.204 0.512 -10.264 1.00 3.82 H new ATOM 0 HZ1 LYS A 30 7.206 2.583 -10.940 1.00 2.29 H new ATOM 0 HZ2 LYS A 30 5.513 2.713 -10.979 1.00 2.29 H new ATOM 0 HZ3 LYS A 30 6.390 3.422 -9.709 1.00 2.29 H new ATOM 458 N HIS A 31 6.665 -0.942 -3.707 1.00 0.15 N ATOM 459 CA HIS A 31 7.565 -0.821 -2.565 1.00 0.46 C ATOM 460 C HIS A 31 8.243 -2.157 -2.271 1.00 0.79 C ATOM 461 O HIS A 31 9.466 -2.226 -2.202 1.00 0.83 O ATOM 462 CB HIS A 31 6.786 -0.341 -1.341 1.00 1.10 C ATOM 463 CG HIS A 31 6.352 1.091 -1.458 1.00 1.46 C ATOM 464 ND1 HIS A 31 7.197 2.097 -1.912 1.00 1.83 N ATOM 465 CD2 HIS A 31 5.167 1.723 -1.184 1.00 1.74 C ATOM 466 CE1 HIS A 31 6.491 3.241 -1.885 1.00 2.33 C ATOM 467 NE2 HIS A 31 5.243 3.082 -1.445 1.00 2.26 N ATOM 0 H HIS A 31 5.674 -0.918 -3.466 1.00 0.15 H new ATOM 0 HA HIS A 31 8.339 -0.091 -2.804 1.00 0.46 H new ATOM 0 HB2 HIS A 31 5.908 -0.973 -1.203 1.00 1.10 H new ATOM 0 HB3 HIS A 31 7.406 -0.457 -0.452 1.00 1.10 H new ATOM 0 HD1 HIS A 31 8.167 1.988 -2.209 1.00 1.83 H new ATOM 0 HD2 HIS A 31 4.284 1.224 -0.811 1.00 1.74 H new ATOM 0 HE1 HIS A 31 6.895 4.195 -2.190 1.00 2.33 H new ATOM 475 N GLU A 32 7.447 -3.210 -2.090 1.00 1.25 N ATOM 476 CA GLU A 32 7.970 -4.534 -1.780 1.00 1.93 C ATOM 477 C GLU A 32 8.946 -4.994 -2.871 1.00 2.01 C ATOM 478 O GLU A 32 9.954 -5.629 -2.567 1.00 2.34 O ATOM 479 CB GLU A 32 6.802 -5.525 -1.636 1.00 2.48 C ATOM 480 CG GLU A 32 6.682 -5.999 -0.177 1.00 2.91 C ATOM 481 CD GLU A 32 6.256 -4.872 0.768 1.00 2.88 C ATOM 482 OE1 GLU A 32 5.766 -3.839 0.262 1.00 3.43 O ATOM 483 OE2 GLU A 32 6.418 -5.066 1.991 1.00 3.10 O ATOM 0 H GLU A 32 6.430 -3.168 -2.154 1.00 1.25 H new ATOM 0 HA GLU A 32 8.517 -4.494 -0.838 1.00 1.93 H new ATOM 0 HB2 GLU A 32 5.872 -5.050 -1.949 1.00 2.48 H new ATOM 0 HB3 GLU A 32 6.959 -6.381 -2.292 1.00 2.48 H new ATOM 0 HG2 GLU A 32 5.957 -6.811 -0.120 1.00 2.91 H new ATOM 0 HG3 GLU A 32 7.640 -6.403 0.151 1.00 2.91 H new ATOM 490 N MET A 33 8.647 -4.676 -4.140 1.00 1.88 N ATOM 491 CA MET A 33 9.498 -5.074 -5.255 1.00 2.33 C ATOM 492 C MET A 33 10.736 -4.177 -5.329 1.00 2.19 C ATOM 493 O MET A 33 11.857 -4.677 -5.281 1.00 4.04 O ATOM 494 CB MET A 33 8.701 -5.002 -6.563 1.00 2.50 C ATOM 495 CG MET A 33 7.969 -6.327 -6.806 1.00 2.78 C ATOM 496 SD MET A 33 6.838 -6.819 -5.477 1.00 5.38 S ATOM 497 CE MET A 33 6.403 -8.473 -6.067 1.00 7.51 C ATOM 0 H MET A 33 7.820 -4.144 -4.412 1.00 1.88 H new ATOM 0 HA MET A 33 9.832 -6.100 -5.100 1.00 2.33 H new ATOM 0 HB2 MET A 33 7.982 -4.184 -6.516 1.00 2.50 H new ATOM 0 HB3 MET A 33 9.372 -4.790 -7.396 1.00 2.50 H new ATOM 0 HG2 MET A 33 7.405 -6.250 -7.736 1.00 2.78 H new ATOM 0 HG3 MET A 33 8.709 -7.115 -6.946 1.00 2.78 H new ATOM 0 HE1 MET A 33 5.706 -8.937 -5.369 1.00 7.51 H new ATOM 0 HE2 MET A 33 5.937 -8.398 -7.049 1.00 7.51 H new ATOM 0 HE3 MET A 33 7.304 -9.082 -6.139 1.00 7.51 H new ATOM 507 N THR A 34 10.520 -2.854 -5.451 1.00 1.06 N ATOM 508 CA THR A 34 11.601 -1.867 -5.554 1.00 1.07 C ATOM 509 C THR A 34 12.680 -2.348 -6.531 1.00 1.40 C ATOM 510 O THR A 34 13.781 -2.715 -6.122 1.00 2.66 O ATOM 511 CB THR A 34 12.195 -1.555 -4.160 1.00 1.33 C ATOM 512 OG1 THR A 34 11.998 -2.641 -3.278 1.00 2.60 O ATOM 513 CG2 THR A 34 11.517 -0.310 -3.587 1.00 4.14 C ATOM 0 H THR A 34 9.587 -2.443 -5.481 1.00 1.06 H new ATOM 0 HA THR A 34 11.186 -0.940 -5.949 1.00 1.07 H new ATOM 0 HB THR A 34 13.266 -1.382 -4.268 1.00 1.33 H new ATOM 0 HG1 THR A 34 11.111 -2.572 -2.867 1.00 2.60 H new ATOM 0 HG21 THR A 34 11.934 -0.088 -2.605 1.00 4.14 H new ATOM 0 HG22 THR A 34 11.687 0.536 -4.253 1.00 4.14 H new ATOM 0 HG23 THR A 34 10.446 -0.489 -3.494 1.00 4.14 H new ATOM 521 N LEU A 35 12.356 -2.332 -7.831 1.00 1.63 N ATOM 522 CA LEU A 35 13.290 -2.731 -8.876 1.00 1.71 C ATOM 523 C LEU A 35 13.587 -4.230 -8.752 1.00 3.31 C ATOM 524 O LEU A 35 14.716 -4.639 -8.484 1.00 4.79 O ATOM 525 CB LEU A 35 14.569 -1.872 -8.783 1.00 1.44 C ATOM 526 CG LEU A 35 15.138 -1.603 -10.186 1.00 1.70 C ATOM 527 CD1 LEU A 35 16.304 -0.619 -10.077 1.00 2.45 C ATOM 528 CD2 LEU A 35 15.633 -2.906 -10.820 1.00 1.50 C ATOM 0 H LEU A 35 11.442 -2.043 -8.180 1.00 1.63 H new ATOM 0 HA LEU A 35 12.853 -2.562 -9.860 1.00 1.71 H new ATOM 0 HB2 LEU A 35 14.345 -0.927 -8.287 1.00 1.44 H new ATOM 0 HB3 LEU A 35 15.314 -2.383 -8.173 1.00 1.44 H new ATOM 0 HG LEU A 35 14.351 -1.182 -10.812 1.00 1.70 H new ATOM 0 HD11 LEU A 35 16.711 -0.425 -11.070 1.00 2.45 H new ATOM 0 HD12 LEU A 35 15.952 0.316 -9.640 1.00 2.45 H new ATOM 0 HD13 LEU A 35 17.082 -1.045 -9.443 1.00 2.45 H new ATOM 0 HD21 LEU A 35 16.033 -2.699 -11.813 1.00 1.50 H new ATOM 0 HD22 LEU A 35 16.415 -3.340 -10.197 1.00 1.50 H new ATOM 0 HD23 LEU A 35 14.804 -3.609 -10.902 1.00 1.50 H new ATOM 540 N LYS A 36 12.551 -5.045 -8.959 1.00 3.82 N ATOM 541 CA LYS A 36 12.663 -6.494 -8.900 1.00 6.28 C ATOM 542 C LYS A 36 11.591 -7.096 -9.800 1.00 8.17 C ATOM 543 O LYS A 36 11.884 -7.927 -10.657 1.00 9.61 O ATOM 544 CB LYS A 36 12.496 -6.959 -7.448 1.00 7.37 C ATOM 545 CG LYS A 36 12.764 -8.462 -7.345 1.00 9.19 C ATOM 546 CD LYS A 36 12.644 -8.901 -5.882 1.00 9.72 C ATOM 547 CE LYS A 36 13.052 -10.371 -5.738 1.00 11.57 C ATOM 548 NZ LYS A 36 12.128 -11.259 -6.469 1.00 13.26 N ATOM 0 H LYS A 36 11.611 -4.713 -9.172 1.00 3.82 H new ATOM 0 HA LYS A 36 13.643 -6.822 -9.247 1.00 6.28 H new ATOM 0 HB2 LYS A 36 13.184 -6.414 -6.802 1.00 7.37 H new ATOM 0 HB3 LYS A 36 11.487 -6.737 -7.100 1.00 7.37 H new ATOM 0 HG2 LYS A 36 12.053 -9.012 -7.961 1.00 9.19 H new ATOM 0 HG3 LYS A 36 13.759 -8.692 -7.725 1.00 9.19 H new ATOM 0 HD2 LYS A 36 13.279 -8.276 -5.254 1.00 9.72 H new ATOM 0 HD3 LYS A 36 11.619 -8.764 -5.536 1.00 9.72 H new ATOM 0 HE2 LYS A 36 14.065 -10.508 -6.115 1.00 11.57 H new ATOM 0 HE3 LYS A 36 13.065 -10.645 -4.683 1.00 11.57 H new ATOM 0 HZ1 LYS A 36 12.337 -12.249 -6.230 1.00 13.26 H new ATOM 0 HZ2 LYS A 36 11.148 -11.037 -6.200 1.00 13.26 H new ATOM 0 HZ3 LYS A 36 12.247 -11.117 -7.492 1.00 13.26 H new ATOM 562 N PHE A 37 10.348 -6.653 -9.602 1.00 8.47 N ATOM 563 CA PHE A 37 9.218 -7.081 -10.411 1.00 10.73 C ATOM 564 C PHE A 37 8.142 -5.992 -10.361 1.00 10.49 C ATOM 565 O PHE A 37 6.958 -6.271 -10.523 1.00 11.71 O ATOM 566 CB PHE A 37 8.688 -8.422 -9.882 1.00 12.86 C ATOM 567 CG PHE A 37 7.839 -9.174 -10.887 1.00 15.44 C ATOM 568 CD1 PHE A 37 8.443 -9.763 -12.013 1.00 16.51 C ATOM 569 CD2 PHE A 37 6.449 -9.289 -10.697 1.00 17.02 C ATOM 570 CE1 PHE A 37 7.660 -10.464 -12.946 1.00 19.11 C ATOM 571 CE2 PHE A 37 5.667 -9.990 -11.631 1.00 19.45 C ATOM 572 CZ PHE A 37 6.272 -10.577 -12.755 1.00 20.48 C ATOM 0 H PHE A 37 10.102 -5.985 -8.872 1.00 8.47 H new ATOM 0 HA PHE A 37 9.519 -7.228 -11.448 1.00 10.73 H new ATOM 0 HB2 PHE A 37 9.532 -9.048 -9.590 1.00 12.86 H new ATOM 0 HB3 PHE A 37 8.099 -8.242 -8.983 1.00 12.86 H new ATOM 0 HD1 PHE A 37 9.509 -9.676 -12.160 1.00 16.51 H new ATOM 0 HD2 PHE A 37 5.983 -8.838 -9.833 1.00 17.02 H new ATOM 0 HE1 PHE A 37 8.125 -10.916 -13.810 1.00 19.11 H new ATOM 0 HE2 PHE A 37 4.601 -10.077 -11.485 1.00 19.45 H new ATOM 0 HZ PHE A 37 5.670 -11.115 -13.472 1.00 20.48 H new ATOM 582 N GLY A 38 8.573 -4.743 -10.126 1.00 9.07 N ATOM 583 CA GLY A 38 7.679 -3.607 -10.026 1.00 8.82 C ATOM 584 C GLY A 38 8.428 -2.420 -9.419 1.00 6.94 C ATOM 585 O GLY A 38 9.626 -2.610 -9.086 1.00 6.05 O ATOM 586 OXT GLY A 38 7.824 -1.327 -9.384 1.00 6.74 O ATOM 0 H GLY A 38 9.557 -4.505 -10.001 1.00 9.07 H new ATOM 0 HA2 GLY A 38 7.297 -3.344 -11.012 1.00 8.82 H new ATOM 0 HA3 GLY A 38 6.818 -3.862 -9.408 1.00 8.82 H new TER 590 GLY A 38