USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 456 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -142:sc= -1.93 (180deg=-5.49!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HE2:sc= -0.182 K(o=-0.18,f=-1.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -35:sc= 0.837 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= -0.051 (180deg=-0.496) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.433 F(o=-1.6,f=-0.43) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.425 (180deg=-0.827) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.639 X(o=-0.64,f=-0.25) USER MOD Single : A 37 TYR OH : rot -27:sc= -1.34 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 39:sc= 0.303 USER MOD Single : A 51 ASN : amide:sc= -0.061 K(o=-0.061,f=-7.1!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -1.44 K(o=-1.4,f=-6.7!) USER MOD Single : A 58 HIS : no HD1:sc= -0.803 X(o=-0.8,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.493 -7.601 -3.614 1.00 0.00 N ATOM 2 CA MET A 1 -1.669 -7.062 -4.350 1.00 0.00 C ATOM 3 C MET A 1 -2.765 -6.591 -3.389 1.00 0.00 C ATOM 4 O MET A 1 -3.637 -5.810 -3.758 1.00 0.00 O ATOM 5 CB MET A 1 -2.214 -8.154 -5.270 1.00 0.00 C ATOM 6 CG MET A 1 -1.168 -8.760 -6.195 1.00 0.00 C ATOM 7 SD MET A 1 -0.673 -7.641 -7.519 1.00 0.00 S ATOM 8 CE MET A 1 0.856 -8.406 -8.053 1.00 0.00 C ATOM 0 H1 MET A 1 0.381 -7.321 -4.103 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.485 -7.221 -2.646 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.552 -8.639 -3.578 1.00 0.00 H new ATOM 0 HA MET A 1 -1.352 -6.198 -4.934 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.648 -8.946 -4.660 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.021 -7.738 -5.873 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.290 -9.036 -5.611 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.563 -9.678 -6.630 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.286 -7.828 -8.871 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.559 -8.434 -7.220 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.655 -9.422 -8.393 1.00 0.00 H new ATOM 20 N GLU A 2 -2.708 -7.072 -2.152 1.00 0.00 N ATOM 21 CA GLU A 2 -3.678 -6.704 -1.129 1.00 0.00 C ATOM 22 C GLU A 2 -3.111 -7.004 0.254 1.00 0.00 C ATOM 23 O GLU A 2 -3.335 -8.063 0.837 1.00 0.00 O ATOM 24 CB GLU A 2 -5.013 -7.408 -1.372 1.00 0.00 C ATOM 25 CG GLU A 2 -6.079 -6.496 -1.959 1.00 0.00 C ATOM 26 CD GLU A 2 -6.971 -7.205 -2.959 1.00 0.00 C ATOM 27 OE1 GLU A 2 -6.464 -7.599 -4.031 1.00 0.00 O ATOM 28 OE2 GLU A 2 -8.176 -7.362 -2.673 1.00 0.00 O ATOM 0 H GLU A 2 -1.992 -7.724 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 2 -3.872 -5.633 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.854 -8.250 -2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.376 -7.819 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.692 -6.095 -1.152 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.598 -5.648 -2.446 1.00 0.00 H new ATOM 35 N ALA A 3 -2.379 -6.011 0.753 1.00 0.00 N ATOM 36 CA ALA A 3 -1.765 -6.107 2.072 1.00 0.00 C ATOM 37 C ALA A 3 -2.430 -5.141 3.052 1.00 0.00 C ATOM 38 O ALA A 3 -3.581 -4.757 2.853 1.00 0.00 O ATOM 39 CB ALA A 3 -0.273 -5.864 1.989 1.00 0.00 C ATOM 0 H ALA A 3 -2.198 -5.134 0.265 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.917 -7.119 2.447 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.164 -5.941 2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.181 -6.609 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.088 -4.868 1.587 1.00 0.00 H new ATOM 45 N ILE A 4 -1.748 -4.806 4.152 1.00 0.00 N ATOM 46 CA ILE A 4 -2.351 -3.924 5.152 1.00 0.00 C ATOM 47 C ILE A 4 -1.343 -2.903 5.692 1.00 0.00 C ATOM 48 O ILE A 4 -0.170 -3.213 5.900 1.00 0.00 O ATOM 49 CB ILE A 4 -3.046 -4.743 6.302 1.00 0.00 C ATOM 50 CG1 ILE A 4 -2.397 -4.523 7.679 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.095 -6.239 5.993 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.410 -4.372 8.798 1.00 0.00 C ATOM 0 H ILE A 4 -0.803 -5.123 4.368 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.135 -3.354 4.653 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.064 -4.357 6.348 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.740 -5.364 7.903 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.771 -3.631 7.641 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.583 -6.764 6.814 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.656 -6.402 5.073 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.081 -6.619 5.871 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.888 -4.220 9.743 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.051 -3.514 8.595 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.019 -5.274 8.861 1.00 0.00 H new ATOM 64 N ALA A 5 -1.839 -1.700 5.955 1.00 0.00 N ATOM 65 CA ALA A 5 -1.026 -0.606 6.481 1.00 0.00 C ATOM 66 C ALA A 5 -0.563 -0.831 7.913 1.00 0.00 C ATOM 67 O ALA A 5 -1.363 -1.138 8.794 1.00 0.00 O ATOM 68 CB ALA A 5 -1.801 0.691 6.386 1.00 0.00 C ATOM 0 H ALA A 5 -2.818 -1.453 5.810 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.125 -0.559 5.870 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.194 1.507 6.779 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.048 0.892 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.719 0.610 6.967 1.00 0.00 H new ATOM 74 N LYS A 6 0.727 -0.586 8.146 1.00 0.00 N ATOM 75 CA LYS A 6 1.293 -0.692 9.491 1.00 0.00 C ATOM 76 C LYS A 6 1.191 0.654 10.218 1.00 0.00 C ATOM 77 O LYS A 6 1.107 0.715 11.445 1.00 0.00 O ATOM 78 CB LYS A 6 2.751 -1.152 9.434 1.00 0.00 C ATOM 79 CG LYS A 6 2.906 -2.623 9.101 1.00 0.00 C ATOM 80 CD LYS A 6 4.099 -3.236 9.816 1.00 0.00 C ATOM 81 CE LYS A 6 5.414 -2.798 9.191 1.00 0.00 C ATOM 82 NZ LYS A 6 6.225 -1.968 10.123 1.00 0.00 N ATOM 0 H LYS A 6 1.396 -0.314 7.426 1.00 0.00 H new ATOM 0 HA LYS A 6 0.720 -1.437 10.044 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.282 -0.560 8.688 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.225 -0.953 10.395 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.999 -3.158 9.382 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.026 -2.742 8.024 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.081 -2.947 10.867 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.024 -4.323 9.783 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.987 -3.678 8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.212 -2.231 8.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.113 -1.691 9.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.690 -1.115 10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.440 -2.517 10.980 1.00 0.00 H new ATOM 96 N HIS A 7 1.186 1.723 9.425 1.00 0.00 N ATOM 97 CA HIS A 7 1.079 3.085 9.950 1.00 0.00 C ATOM 98 C HIS A 7 0.311 3.956 8.958 1.00 0.00 C ATOM 99 O HIS A 7 -0.217 3.491 7.948 1.00 0.00 O ATOM 100 CB HIS A 7 2.466 3.677 10.217 1.00 0.00 C ATOM 101 CG HIS A 7 2.718 3.989 11.659 1.00 0.00 C ATOM 102 ND1 HIS A 7 2.114 3.309 12.696 1.00 0.00 N ATOM 103 CD2 HIS A 7 3.515 4.919 12.238 1.00 0.00 C ATOM 104 CE1 HIS A 7 2.527 3.807 13.848 1.00 0.00 C ATOM 105 NE2 HIS A 7 3.378 4.785 13.596 1.00 0.00 N ATOM 0 H HIS A 7 1.255 1.673 8.409 1.00 0.00 H new ATOM 0 HA HIS A 7 0.539 3.055 10.896 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.224 2.976 9.868 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.581 4.589 9.631 1.00 0.00 H new ATOM 0 HD1 HIS A 7 1.451 2.541 12.590 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.142 5.633 11.725 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.221 3.472 14.828 1.00 0.00 H new ATOM 114 N ASP A 8 0.134 5.206 9.392 1.00 0.00 N ATOM 115 CA ASP A 8 -0.670 6.165 8.639 1.00 0.00 C ATOM 116 C ASP A 8 0.169 6.906 7.601 1.00 0.00 C ATOM 117 O ASP A 8 1.336 7.217 7.842 1.00 0.00 O ATOM 118 CB ASP A 8 -1.332 7.167 9.587 1.00 0.00 C ATOM 119 CG ASP A 8 -0.332 7.855 10.496 1.00 0.00 C ATOM 120 OD1 ASP A 8 0.337 7.151 11.281 1.00 0.00 O ATOM 121 OD2 ASP A 8 -0.221 9.096 10.424 1.00 0.00 O ATOM 0 H ASP A 8 0.534 5.574 10.255 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.443 5.605 8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.864 7.918 9.003 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.075 6.651 10.195 1.00 0.00 H new ATOM 126 N PHE A 9 -0.423 7.172 6.441 1.00 0.00 N ATOM 127 CA PHE A 9 0.292 7.887 5.389 1.00 0.00 C ATOM 128 C PHE A 9 -0.619 8.893 4.685 1.00 0.00 C ATOM 129 O PHE A 9 -1.592 8.506 4.034 1.00 0.00 O ATOM 130 CB PHE A 9 0.866 6.928 4.345 1.00 0.00 C ATOM 131 CG PHE A 9 2.067 7.477 3.627 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.178 7.903 4.336 1.00 0.00 C ATOM 133 CD2 PHE A 9 2.082 7.568 2.245 1.00 0.00 C ATOM 134 CE1 PHE A 9 4.284 8.410 3.680 1.00 0.00 C ATOM 135 CE2 PHE A 9 3.185 8.074 1.582 1.00 0.00 C ATOM 136 CZ PHE A 9 4.287 8.496 2.300 1.00 0.00 C ATOM 0 H PHE A 9 -1.380 6.908 6.207 1.00 0.00 H new ATOM 0 HA PHE A 9 1.111 8.416 5.876 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.140 5.993 4.833 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.092 6.692 3.615 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.180 7.838 5.414 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.223 7.240 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.144 8.738 4.244 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.185 8.139 0.504 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.149 8.892 1.784 1.00 0.00 H new ATOM 146 N SER A 10 -0.240 10.173 4.734 1.00 0.00 N ATOM 147 CA SER A 10 -0.996 11.216 4.042 1.00 0.00 C ATOM 148 C SER A 10 -0.170 11.845 2.917 1.00 0.00 C ATOM 149 O SER A 10 0.921 12.372 3.129 1.00 0.00 O ATOM 150 CB SER A 10 -1.523 12.283 5.015 1.00 0.00 C ATOM 151 OG SER A 10 -1.410 13.597 4.485 1.00 0.00 O ATOM 0 H SER A 10 0.579 10.508 5.241 1.00 0.00 H new ATOM 0 HA SER A 10 -1.865 10.739 3.590 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.568 12.076 5.248 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.970 12.222 5.952 1.00 0.00 H new ATOM 0 HG SER A 10 -1.758 14.243 5.135 1.00 0.00 H new ATOM 157 N ALA A 11 -0.729 11.745 1.714 1.00 0.00 N ATOM 158 CA ALA A 11 -0.125 12.261 0.484 1.00 0.00 C ATOM 159 C ALA A 11 0.171 13.765 0.536 1.00 0.00 C ATOM 160 O ALA A 11 -0.567 14.539 1.145 1.00 0.00 O ATOM 161 CB ALA A 11 -1.074 11.960 -0.664 1.00 0.00 C ATOM 0 H ALA A 11 -1.632 11.295 1.561 1.00 0.00 H new ATOM 0 HA ALA A 11 0.839 11.770 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.649 12.334 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.223 10.883 -0.740 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.032 12.447 -0.481 1.00 0.00 H new ATOM 167 N THR A 12 1.303 14.143 -0.052 1.00 0.00 N ATOM 168 CA THR A 12 1.740 15.542 -0.087 1.00 0.00 C ATOM 169 C THR A 12 1.778 16.041 -1.538 1.00 0.00 C ATOM 170 O THR A 12 2.230 17.151 -1.816 1.00 0.00 O ATOM 171 CB THR A 12 3.115 15.715 0.566 1.00 0.00 C ATOM 172 OG1 THR A 12 3.518 17.077 0.546 1.00 0.00 O ATOM 173 CG2 THR A 12 4.205 14.906 -0.104 1.00 0.00 C ATOM 0 H THR A 12 1.941 13.496 -0.515 1.00 0.00 H new ATOM 0 HA THR A 12 1.023 16.135 0.482 1.00 0.00 H new ATOM 0 HB THR A 12 2.992 15.355 1.587 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.193 17.502 -0.275 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.152 15.076 0.409 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.952 13.847 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.297 15.212 -1.146 1.00 0.00 H new ATOM 181 N ALA A 13 1.282 15.206 -2.450 1.00 0.00 N ATOM 182 CA ALA A 13 1.234 15.541 -3.872 1.00 0.00 C ATOM 183 C ALA A 13 0.156 14.701 -4.547 1.00 0.00 C ATOM 184 O ALA A 13 -0.282 13.685 -4.010 1.00 0.00 O ATOM 185 CB ALA A 13 2.594 15.301 -4.509 1.00 0.00 C ATOM 0 H ALA A 13 0.905 14.285 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 13 0.987 16.595 -3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.549 15.553 -5.568 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.341 15.926 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.868 14.252 -4.397 1.00 0.00 H new ATOM 191 N ASP A 14 -0.254 15.131 -5.741 1.00 0.00 N ATOM 192 CA ASP A 14 -1.272 14.407 -6.503 1.00 0.00 C ATOM 193 C ASP A 14 -0.707 13.110 -7.076 1.00 0.00 C ATOM 194 O ASP A 14 0.493 13.010 -7.333 1.00 0.00 O ATOM 195 CB ASP A 14 -1.861 15.239 -7.658 1.00 0.00 C ATOM 196 CG ASP A 14 -1.071 16.496 -7.972 1.00 0.00 C ATOM 197 OD1 ASP A 14 -0.093 16.405 -8.744 1.00 0.00 O ATOM 198 OD2 ASP A 14 -1.435 17.571 -7.452 1.00 0.00 O ATOM 0 H ASP A 14 0.100 15.971 -6.199 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.072 14.190 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.909 14.618 -8.553 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.885 15.517 -7.408 1.00 0.00 H new ATOM 203 N ASP A 15 -1.592 12.145 -7.324 1.00 0.00 N ATOM 204 CA ASP A 15 -1.218 10.855 -7.916 1.00 0.00 C ATOM 205 C ASP A 15 -0.774 9.820 -6.880 1.00 0.00 C ATOM 206 O ASP A 15 -0.550 8.650 -7.195 1.00 0.00 O ATOM 207 CB ASP A 15 -0.132 11.054 -9.004 1.00 0.00 C ATOM 208 CG ASP A 15 1.236 10.494 -8.643 1.00 0.00 C ATOM 209 OD1 ASP A 15 1.865 11.013 -7.699 1.00 0.00 O ATOM 210 OD2 ASP A 15 1.681 9.541 -9.321 1.00 0.00 O ATOM 0 H ASP A 15 -2.588 12.232 -7.122 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.118 10.450 -8.379 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.471 10.584 -9.927 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.031 12.120 -9.208 1.00 0.00 H new ATOM 215 N GLU A 16 -0.703 10.277 -5.626 1.00 0.00 N ATOM 216 CA GLU A 16 -0.348 9.438 -4.488 1.00 0.00 C ATOM 217 C GLU A 16 -1.608 8.982 -3.753 1.00 0.00 C ATOM 218 O GLU A 16 -2.681 9.566 -3.908 1.00 0.00 O ATOM 219 CB GLU A 16 0.525 10.202 -3.487 1.00 0.00 C ATOM 220 CG GLU A 16 1.932 9.641 -3.356 1.00 0.00 C ATOM 221 CD GLU A 16 2.979 10.523 -4.009 1.00 0.00 C ATOM 222 OE1 GLU A 16 2.669 11.695 -4.308 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.111 10.039 -4.222 1.00 0.00 O ATOM 0 H GLU A 16 -0.893 11.247 -5.375 1.00 0.00 H new ATOM 0 HA GLU A 16 0.202 8.582 -4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.586 11.246 -3.794 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.043 10.184 -2.509 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.173 9.520 -2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.966 8.649 -3.807 1.00 0.00 H new ATOM 230 N LEU A 17 -1.446 7.972 -2.908 1.00 0.00 N ATOM 231 CA LEU A 17 -2.569 7.466 -2.121 1.00 0.00 C ATOM 232 C LEU A 17 -2.364 7.715 -0.620 1.00 0.00 C ATOM 233 O LEU A 17 -1.488 8.482 -0.224 1.00 0.00 O ATOM 234 CB LEU A 17 -2.787 5.983 -2.445 1.00 0.00 C ATOM 235 CG LEU A 17 -4.200 5.457 -2.193 1.00 0.00 C ATOM 236 CD1 LEU A 17 -5.156 5.973 -3.255 1.00 0.00 C ATOM 237 CD2 LEU A 17 -4.200 3.936 -2.154 1.00 0.00 C ATOM 0 H LEU A 17 -0.561 7.491 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.473 8.012 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.538 5.817 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.087 5.393 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.541 5.822 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.157 5.589 -3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.174 7.063 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.823 5.638 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.213 3.577 -1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.841 3.548 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.545 3.593 -1.353 1.00 0.00 H new ATOM 249 N SER A 18 -3.189 7.072 0.202 1.00 0.00 N ATOM 250 CA SER A 18 -3.111 7.234 1.653 1.00 0.00 C ATOM 251 C SER A 18 -3.605 5.971 2.339 1.00 0.00 C ATOM 252 O SER A 18 -4.375 5.207 1.754 1.00 0.00 O ATOM 253 CB SER A 18 -3.968 8.412 2.119 1.00 0.00 C ATOM 254 OG SER A 18 -5.319 8.247 1.722 1.00 0.00 O ATOM 0 H SER A 18 -3.920 6.433 -0.111 1.00 0.00 H new ATOM 0 HA SER A 18 -2.070 7.424 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.912 8.500 3.204 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.574 9.340 1.704 1.00 0.00 H new ATOM 0 HG SER A 18 -5.847 9.012 2.033 1.00 0.00 H new ATOM 260 N PHE A 19 -3.167 5.731 3.575 1.00 0.00 N ATOM 261 CA PHE A 19 -3.591 4.534 4.294 1.00 0.00 C ATOM 262 C PHE A 19 -3.300 4.634 5.796 1.00 0.00 C ATOM 263 O PHE A 19 -2.489 5.447 6.233 1.00 0.00 O ATOM 264 CB PHE A 19 -2.896 3.320 3.683 1.00 0.00 C ATOM 265 CG PHE A 19 -1.408 3.488 3.560 1.00 0.00 C ATOM 266 CD1 PHE A 19 -0.862 4.298 2.580 1.00 0.00 C ATOM 267 CD2 PHE A 19 -0.554 2.835 4.424 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.507 4.447 2.474 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.808 2.974 4.324 1.00 0.00 C ATOM 270 CZ PHE A 19 1.344 3.782 3.348 1.00 0.00 C ATOM 0 H PHE A 19 -2.530 6.339 4.090 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.671 4.430 4.194 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.107 2.443 4.295 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.316 3.128 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.512 4.818 1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.965 2.201 5.195 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.923 5.084 1.707 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.457 2.450 5.010 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.415 3.896 3.266 1.00 0.00 H new ATOM 280 N ARG A 20 -4.003 3.805 6.570 1.00 0.00 N ATOM 281 CA ARG A 20 -3.853 3.808 8.029 1.00 0.00 C ATOM 282 C ARG A 20 -3.659 2.402 8.586 1.00 0.00 C ATOM 283 O ARG A 20 -4.005 1.408 7.950 1.00 0.00 O ATOM 284 CB ARG A 20 -5.066 4.475 8.692 1.00 0.00 C ATOM 285 CG ARG A 20 -6.350 3.658 8.629 1.00 0.00 C ATOM 286 CD ARG A 20 -7.343 4.103 9.696 1.00 0.00 C ATOM 287 NE ARG A 20 -8.325 3.066 10.006 1.00 0.00 N ATOM 288 CZ ARG A 20 -9.053 3.038 11.122 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.915 3.988 12.038 1.00 0.00 N ATOM 290 NH2 ARG A 20 -9.923 2.057 11.321 1.00 0.00 N ATOM 0 H ARG A 20 -4.678 3.127 6.216 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.956 4.382 8.261 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.829 4.675 9.737 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.240 5.439 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.802 3.762 7.643 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.118 2.601 8.763 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.802 4.371 10.604 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.860 5.000 9.356 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.462 2.318 9.326 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.249 4.746 11.890 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.475 3.960 12.890 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.035 1.324 10.620 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.480 2.035 12.175 1.00 0.00 H new ATOM 304 N LYS A 21 -3.108 2.342 9.800 1.00 0.00 N ATOM 305 CA LYS A 21 -2.859 1.081 10.492 1.00 0.00 C ATOM 306 C LYS A 21 -4.157 0.309 10.700 1.00 0.00 C ATOM 307 O LYS A 21 -5.144 0.851 11.198 1.00 0.00 O ATOM 308 CB LYS A 21 -2.199 1.354 11.843 1.00 0.00 C ATOM 309 CG LYS A 21 -2.928 2.405 12.667 1.00 0.00 C ATOM 310 CD LYS A 21 -2.440 2.430 14.107 1.00 0.00 C ATOM 311 CE LYS A 21 -3.596 2.315 15.089 1.00 0.00 C ATOM 312 NZ LYS A 21 -4.357 1.047 14.908 1.00 0.00 N ATOM 0 H LYS A 21 -2.823 3.167 10.328 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.194 0.476 9.876 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.152 0.425 12.411 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.172 1.679 11.679 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.782 3.387 12.216 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.999 2.203 12.649 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.740 1.610 14.269 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.895 3.356 14.292 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.213 2.366 16.108 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.268 3.163 14.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.774 0.760 15.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.114 1.193 14.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.715 0.302 14.571 1.00 0.00 H new ATOM 326 N GLY A 22 -4.128 -0.974 10.359 1.00 0.00 N ATOM 327 CA GLY A 22 -5.292 -1.822 10.529 1.00 0.00 C ATOM 328 C GLY A 22 -6.043 -2.039 9.234 1.00 0.00 C ATOM 329 O GLY A 22 -6.683 -3.076 9.059 1.00 0.00 O ATOM 0 H GLY A 22 -3.313 -1.444 9.965 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.980 -2.786 10.931 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.961 -1.373 11.263 1.00 0.00 H new ATOM 333 N GLN A 23 -5.976 -1.080 8.320 1.00 0.00 N ATOM 334 CA GLN A 23 -6.690 -1.203 7.056 1.00 0.00 C ATOM 335 C GLN A 23 -5.968 -2.058 6.018 1.00 0.00 C ATOM 336 O GLN A 23 -4.772 -2.319 6.147 1.00 0.00 O ATOM 337 CB GLN A 23 -6.934 0.165 6.409 1.00 0.00 C ATOM 338 CG GLN A 23 -8.400 0.465 6.109 1.00 0.00 C ATOM 339 CD GLN A 23 -9.349 0.012 7.206 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.992 0.289 8.455 1.00 0.00 O flip ATOM 341 NE2 GLN A 23 -10.392 -0.582 6.934 1.00 0.00 N flip ATOM 0 H GLN A 23 -5.441 -0.218 8.428 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.627 -1.689 7.329 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.544 0.940 7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.366 0.221 5.480 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.519 1.538 5.957 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.678 -0.022 5.175 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.630 -0.776 5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.019 -0.881 7.681 1.00 0.00 H new ATOM 350 N ILE A 24 -6.701 -2.528 5.014 1.00 0.00 N ATOM 351 CA ILE A 24 -6.123 -3.375 3.976 1.00 0.00 C ATOM 352 C ILE A 24 -5.896 -2.591 2.688 1.00 0.00 C ATOM 353 O ILE A 24 -6.836 -2.313 1.943 1.00 0.00 O ATOM 354 CB ILE A 24 -7.022 -4.591 3.673 1.00 0.00 C ATOM 355 CG1 ILE A 24 -7.496 -5.246 4.972 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.279 -5.599 2.811 1.00 0.00 C ATOM 357 CD1 ILE A 24 -6.367 -5.736 5.849 1.00 0.00 C ATOM 0 H ILE A 24 -7.696 -2.337 4.897 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.165 -3.728 4.357 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.897 -4.243 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.096 -4.529 5.533 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.147 -6.086 4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.928 -6.451 2.606 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.989 -5.130 1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.387 -5.940 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.778 -6.188 6.752 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.780 -6.477 5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.728 -4.896 6.122 1.00 0.00 H new ATOM 369 N LEU A 25 -4.642 -2.246 2.430 1.00 0.00 N ATOM 370 CA LEU A 25 -4.284 -1.498 1.228 1.00 0.00 C ATOM 371 C LEU A 25 -3.780 -2.446 0.141 1.00 0.00 C ATOM 372 O LEU A 25 -3.037 -3.383 0.422 1.00 0.00 O ATOM 373 CB LEU A 25 -3.231 -0.422 1.552 1.00 0.00 C ATOM 374 CG LEU A 25 -1.790 -0.900 1.767 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.734 -2.168 2.601 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.090 -1.102 0.438 1.00 0.00 C ATOM 0 H LEU A 25 -3.853 -2.471 3.036 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.176 -0.994 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.229 0.305 0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.551 0.105 2.451 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.267 -0.121 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.696 -2.473 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.181 -1.981 3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.285 -2.961 2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.069 -1.441 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.626 -1.850 -0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.071 -0.160 -0.110 1.00 0.00 H new ATOM 388 N LYS A 26 -4.180 -2.210 -1.103 1.00 0.00 N ATOM 389 CA LYS A 26 -3.768 -3.067 -2.209 1.00 0.00 C ATOM 390 C LYS A 26 -2.452 -2.572 -2.809 1.00 0.00 C ATOM 391 O LYS A 26 -2.421 -1.591 -3.544 1.00 0.00 O ATOM 392 CB LYS A 26 -4.932 -3.135 -3.225 1.00 0.00 C ATOM 393 CG LYS A 26 -4.641 -2.628 -4.637 1.00 0.00 C ATOM 394 CD LYS A 26 -4.196 -3.743 -5.566 1.00 0.00 C ATOM 395 CE LYS A 26 -3.285 -3.227 -6.670 1.00 0.00 C ATOM 396 NZ LYS A 26 -3.870 -3.436 -8.024 1.00 0.00 N ATOM 0 H LYS A 26 -4.787 -1.435 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.564 -4.082 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.261 -4.172 -3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.768 -2.562 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.535 -2.154 -5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.866 -1.862 -4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.674 -4.508 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.071 -4.218 -6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.097 -2.164 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.321 -3.733 -6.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.412 -2.795 -8.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.716 -4.421 -8.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.891 -3.238 -7.995 1.00 0.00 H new ATOM 410 N ILE A 27 -1.383 -3.336 -2.575 1.00 0.00 N ATOM 411 CA ILE A 27 -0.061 -3.017 -3.106 1.00 0.00 C ATOM 412 C ILE A 27 0.126 -3.503 -4.535 1.00 0.00 C ATOM 413 O ILE A 27 -0.538 -4.429 -4.987 1.00 0.00 O ATOM 414 CB ILE A 27 1.043 -3.638 -2.230 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.841 -5.142 -2.109 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.030 -3.016 -0.861 1.00 0.00 C ATOM 417 CD1 ILE A 27 2.013 -5.877 -1.497 1.00 0.00 C ATOM 0 H ILE A 27 -1.411 -4.188 -2.015 1.00 0.00 H new ATOM 0 HA ILE A 27 0.015 -1.930 -3.098 1.00 0.00 H new ATOM 0 HB ILE A 27 2.006 -3.446 -2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.047 -5.331 -1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.646 -5.552 -3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.815 -3.463 -0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.204 -1.943 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.062 -3.190 -0.391 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.788 -6.942 -1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.900 -5.722 -2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.196 -5.497 -0.492 1.00 0.00 H new ATOM 429 N LEU A 28 1.036 -2.842 -5.241 1.00 0.00 N ATOM 430 CA LEU A 28 1.328 -3.167 -6.628 1.00 0.00 C ATOM 431 C LEU A 28 2.837 -3.276 -6.838 1.00 0.00 C ATOM 432 O LEU A 28 3.369 -2.840 -7.860 1.00 0.00 O ATOM 433 CB LEU A 28 0.731 -2.074 -7.512 1.00 0.00 C ATOM 434 CG LEU A 28 0.413 -2.509 -8.945 1.00 0.00 C ATOM 435 CD1 LEU A 28 -0.483 -3.741 -8.945 1.00 0.00 C ATOM 436 CD2 LEU A 28 -0.244 -1.372 -9.713 1.00 0.00 C ATOM 0 H LEU A 28 1.589 -2.070 -4.869 1.00 0.00 H new ATOM 0 HA LEU A 28 0.889 -4.129 -6.891 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.185 -1.710 -7.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.426 -1.235 -7.548 1.00 0.00 H new ATOM 0 HG LEU A 28 1.349 -2.766 -9.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.698 -4.035 -9.972 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.023 -4.559 -8.432 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.416 -3.512 -8.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.463 -1.699 -10.730 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.171 -1.085 -9.216 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.431 -0.516 -9.744 1.00 0.00 H new ATOM 448 N ASN A 29 3.520 -3.868 -5.859 1.00 0.00 N ATOM 449 CA ASN A 29 4.970 -4.042 -5.874 1.00 0.00 C ATOM 450 C ASN A 29 5.458 -4.856 -7.060 1.00 0.00 C ATOM 451 O ASN A 29 4.919 -5.921 -7.362 1.00 0.00 O ATOM 452 CB ASN A 29 5.384 -4.836 -4.633 1.00 0.00 C ATOM 453 CG ASN A 29 6.888 -4.846 -4.411 1.00 0.00 C ATOM 454 OD1 ASN A 29 7.552 -3.736 -4.722 1.00 0.00 O flip ATOM 455 ND2 ASN A 29 7.450 -5.843 -3.957 1.00 0.00 N flip ATOM 0 H ASN A 29 3.075 -4.245 -5.022 1.00 0.00 H new ATOM 0 HA ASN A 29 5.399 -3.041 -5.917 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.895 -4.411 -3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.029 -5.862 -4.729 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.907 -6.676 -3.730 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.459 -5.836 -3.807 1.00 0.00 H new ATOM 462 N MET A 30 6.511 -4.367 -7.703 1.00 0.00 N ATOM 463 CA MET A 30 7.073 -5.059 -8.848 1.00 0.00 C ATOM 464 C MET A 30 8.576 -5.340 -8.680 1.00 0.00 C ATOM 465 O MET A 30 9.009 -5.851 -7.647 1.00 0.00 O ATOM 466 CB MET A 30 6.789 -4.254 -10.124 1.00 0.00 C ATOM 467 CG MET A 30 7.182 -2.788 -10.028 1.00 0.00 C ATOM 468 SD MET A 30 6.009 -1.701 -10.864 1.00 0.00 S ATOM 469 CE MET A 30 6.342 -0.143 -10.044 1.00 0.00 C ATOM 0 H MET A 30 6.987 -3.501 -7.451 1.00 0.00 H new ATOM 0 HA MET A 30 6.591 -6.033 -8.928 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.325 -4.710 -10.956 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.726 -4.321 -10.355 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.253 -2.502 -8.978 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.172 -2.652 -10.463 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.692 0.630 -10.454 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.153 -0.247 -8.975 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.383 0.137 -10.203 1.00 0.00 H new ATOM 479 N GLU A 31 9.352 -5.010 -9.705 1.00 0.00 N ATOM 480 CA GLU A 31 10.787 -5.247 -9.717 1.00 0.00 C ATOM 481 C GLU A 31 11.603 -4.041 -10.150 1.00 0.00 C ATOM 482 O GLU A 31 12.749 -3.866 -9.737 1.00 0.00 O ATOM 483 CB GLU A 31 11.062 -6.384 -10.710 1.00 0.00 C ATOM 484 CG GLU A 31 11.130 -7.758 -10.066 1.00 0.00 C ATOM 485 CD GLU A 31 12.325 -7.912 -9.145 1.00 0.00 C ATOM 486 OE1 GLU A 31 13.395 -7.350 -9.463 1.00 0.00 O ATOM 487 OE2 GLU A 31 12.192 -8.594 -8.109 1.00 0.00 O ATOM 0 H GLU A 31 9.000 -4.568 -10.555 1.00 0.00 H new ATOM 0 HA GLU A 31 11.086 -5.485 -8.696 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.280 -6.387 -11.470 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.003 -6.186 -11.223 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.215 -7.936 -9.501 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.176 -8.519 -10.845 1.00 0.00 H new ATOM 494 N ASP A 32 11.038 -3.277 -11.078 1.00 0.00 N ATOM 495 CA ASP A 32 11.714 -2.145 -11.690 1.00 0.00 C ATOM 496 C ASP A 32 12.209 -1.034 -10.754 1.00 0.00 C ATOM 497 O ASP A 32 13.351 -0.582 -10.864 1.00 0.00 O ATOM 498 CB ASP A 32 10.728 -1.483 -12.658 1.00 0.00 C ATOM 499 CG ASP A 32 10.443 -2.342 -13.874 1.00 0.00 C ATOM 500 OD1 ASP A 32 9.877 -3.443 -13.705 1.00 0.00 O ATOM 501 OD2 ASP A 32 10.781 -1.912 -14.997 1.00 0.00 O ATOM 0 H ASP A 32 10.092 -3.429 -11.427 1.00 0.00 H new ATOM 0 HA ASP A 32 12.608 -2.574 -12.144 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.794 -1.277 -12.136 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.131 -0.523 -12.982 1.00 0.00 H new ATOM 506 N ASP A 33 11.360 -0.643 -9.792 1.00 0.00 N ATOM 507 CA ASP A 33 11.753 0.370 -8.805 1.00 0.00 C ATOM 508 C ASP A 33 12.299 -0.350 -7.561 1.00 0.00 C ATOM 509 O ASP A 33 13.459 -0.181 -7.183 1.00 0.00 O ATOM 510 CB ASP A 33 10.571 1.268 -8.431 1.00 0.00 C ATOM 511 CG ASP A 33 10.774 2.709 -8.857 1.00 0.00 C ATOM 512 OD1 ASP A 33 11.431 3.463 -8.108 1.00 0.00 O ATOM 513 OD2 ASP A 33 10.275 3.084 -9.939 1.00 0.00 O ATOM 0 H ASP A 33 10.414 -1.006 -9.678 1.00 0.00 H new ATOM 0 HA ASP A 33 12.522 1.012 -9.233 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.664 0.880 -8.895 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.418 1.230 -7.352 1.00 0.00 H new ATOM 518 N SER A 34 11.395 -1.097 -6.905 1.00 0.00 N ATOM 519 CA SER A 34 11.651 -1.831 -5.646 1.00 0.00 C ATOM 520 C SER A 34 11.054 -1.038 -4.470 1.00 0.00 C ATOM 521 O SER A 34 10.242 -1.580 -3.721 1.00 0.00 O ATOM 522 CB SER A 34 13.143 -2.104 -5.408 1.00 0.00 C ATOM 523 OG SER A 34 13.331 -3.334 -4.729 1.00 0.00 O ATOM 0 H SER A 34 10.439 -1.213 -7.242 1.00 0.00 H new ATOM 0 HA SER A 34 11.170 -2.806 -5.726 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.669 -2.127 -6.362 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.577 -1.292 -4.824 1.00 0.00 H new ATOM 0 HG SER A 34 14.289 -3.488 -4.590 1.00 0.00 H new ATOM 529 N ASN A 35 11.503 0.197 -4.248 1.00 0.00 N ATOM 530 CA ASN A 35 11.040 0.974 -3.080 1.00 0.00 C ATOM 531 C ASN A 35 9.688 1.658 -3.288 1.00 0.00 C ATOM 532 O ASN A 35 8.971 1.921 -2.319 1.00 0.00 O ATOM 533 CB ASN A 35 12.083 2.026 -2.656 1.00 0.00 C ATOM 534 CG ASN A 35 13.148 2.292 -3.705 1.00 0.00 C ATOM 535 OD1 ASN A 35 13.102 3.302 -4.410 1.00 0.00 O ATOM 536 ND2 ASN A 35 14.117 1.390 -3.811 1.00 0.00 N ATOM 0 H ASN A 35 12.174 0.681 -4.844 1.00 0.00 H new ATOM 0 HA ASN A 35 10.911 0.238 -2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.570 2.960 -2.427 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.566 1.695 -1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.861 1.519 -4.496 1.00 0.00 H new ATOM 0 HD22 ASN A 35 14.117 0.568 -3.207 1.00 0.00 H new ATOM 543 N TRP A 36 9.344 1.963 -4.526 1.00 0.00 N ATOM 544 CA TRP A 36 8.075 2.643 -4.788 1.00 0.00 C ATOM 545 C TRP A 36 7.089 1.745 -5.522 1.00 0.00 C ATOM 546 O TRP A 36 7.472 1.006 -6.428 1.00 0.00 O ATOM 547 CB TRP A 36 8.319 3.919 -5.598 1.00 0.00 C ATOM 548 CG TRP A 36 9.423 4.776 -5.050 1.00 0.00 C ATOM 549 CD1 TRP A 36 9.886 4.801 -3.765 1.00 0.00 C ATOM 550 CD2 TRP A 36 10.202 5.735 -5.776 1.00 0.00 C ATOM 551 NE1 TRP A 36 10.905 5.717 -3.647 1.00 0.00 N ATOM 552 CE2 TRP A 36 11.117 6.303 -4.868 1.00 0.00 C ATOM 553 CE3 TRP A 36 10.216 6.168 -7.105 1.00 0.00 C ATOM 554 CZ2 TRP A 36 12.034 7.281 -5.249 1.00 0.00 C ATOM 555 CZ3 TRP A 36 11.126 7.138 -7.480 1.00 0.00 C ATOM 556 CH2 TRP A 36 12.024 7.685 -6.556 1.00 0.00 C ATOM 0 H TRP A 36 9.906 1.759 -5.353 1.00 0.00 H new ATOM 0 HA TRP A 36 7.636 2.899 -3.824 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.558 3.647 -6.626 1.00 0.00 H new ATOM 0 HB3 TRP A 36 7.398 4.502 -5.628 1.00 0.00 H new ATOM 0 HD1 TRP A 36 9.507 4.190 -2.959 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.419 5.926 -2.791 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.528 5.752 -7.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.728 7.705 -4.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 11.145 7.480 -8.504 1.00 0.00 H new ATOM 0 HH2 TRP A 36 12.723 8.441 -6.881 1.00 0.00 H new ATOM 567 N TYR A 37 5.818 1.784 -5.110 1.00 0.00 N ATOM 568 CA TYR A 37 4.785 0.963 -5.728 1.00 0.00 C ATOM 569 C TYR A 37 3.445 1.697 -5.754 1.00 0.00 C ATOM 570 O TYR A 37 3.304 2.766 -5.163 1.00 0.00 O ATOM 571 CB TYR A 37 4.655 -0.385 -5.008 1.00 0.00 C ATOM 572 CG TYR A 37 3.948 -0.316 -3.673 1.00 0.00 C ATOM 573 CD1 TYR A 37 2.564 -0.352 -3.600 1.00 0.00 C ATOM 574 CD2 TYR A 37 4.661 -0.222 -2.485 1.00 0.00 C ATOM 575 CE1 TYR A 37 1.910 -0.296 -2.385 1.00 0.00 C ATOM 576 CE2 TYR A 37 4.009 -0.167 -1.269 1.00 0.00 C ATOM 577 CZ TYR A 37 2.640 -0.203 -1.223 1.00 0.00 C ATOM 578 OH TYR A 37 2.002 -0.152 -0.004 1.00 0.00 O ATOM 0 H TYR A 37 5.485 2.377 -4.350 1.00 0.00 H new ATOM 0 HA TYR A 37 5.082 0.769 -6.759 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.117 -1.078 -5.655 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.652 -0.799 -4.856 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.987 -0.425 -4.510 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.740 -0.191 -2.513 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.831 -0.325 -2.347 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.578 -0.096 -0.354 1.00 0.00 H new ATOM 0 HH TYR A 37 1.108 0.233 -0.118 1.00 0.00 H new ATOM 588 N ARG A 38 2.471 1.111 -6.443 1.00 0.00 N ATOM 589 CA ARG A 38 1.134 1.695 -6.561 1.00 0.00 C ATOM 590 C ARG A 38 0.124 0.903 -5.737 1.00 0.00 C ATOM 591 O ARG A 38 0.245 -0.305 -5.543 1.00 0.00 O ATOM 592 CB ARG A 38 0.703 1.685 -8.032 1.00 0.00 C ATOM 593 CG ARG A 38 1.200 2.875 -8.836 1.00 0.00 C ATOM 594 CD ARG A 38 0.131 3.404 -9.776 1.00 0.00 C ATOM 595 NE ARG A 38 0.641 4.465 -10.644 1.00 0.00 N ATOM 596 CZ ARG A 38 -0.114 5.154 -11.496 1.00 0.00 C ATOM 597 NH1 ARG A 38 -1.413 4.900 -11.597 1.00 0.00 N ATOM 598 NH2 ARG A 38 0.428 6.103 -12.247 1.00 0.00 N ATOM 0 H ARG A 38 2.582 0.224 -6.933 1.00 0.00 H new ATOM 0 HA ARG A 38 1.167 2.718 -6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.065 0.769 -8.499 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.386 1.658 -8.080 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.512 3.668 -8.157 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.079 2.584 -9.411 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.250 2.587 -10.388 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.708 3.784 -9.193 1.00 0.00 H new ATOM 0 HE ARG A 38 1.635 4.690 -10.593 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.837 4.174 -11.020 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.987 5.431 -12.252 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.425 6.306 -12.172 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.152 6.630 -12.900 1.00 0.00 H new ATOM 612 N ALA A 39 -0.798 1.658 -5.147 1.00 0.00 N ATOM 613 CA ALA A 39 -1.784 1.073 -4.249 1.00 0.00 C ATOM 614 C ALA A 39 -3.205 1.484 -4.612 1.00 0.00 C ATOM 615 O ALA A 39 -3.412 2.366 -5.441 1.00 0.00 O ATOM 616 CB ALA A 39 -1.478 1.472 -2.821 1.00 0.00 C ATOM 0 H ALA A 39 -0.882 2.667 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.722 -0.010 -4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.219 1.032 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.485 1.114 -2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.509 2.558 -2.732 1.00 0.00 H new ATOM 622 N GLU A 40 -4.177 0.831 -3.976 1.00 0.00 N ATOM 623 CA GLU A 40 -5.590 1.115 -4.216 1.00 0.00 C ATOM 624 C GLU A 40 -6.410 0.935 -2.938 1.00 0.00 C ATOM 625 O GLU A 40 -6.244 -0.051 -2.218 1.00 0.00 O ATOM 626 CB GLU A 40 -6.148 0.166 -5.276 1.00 0.00 C ATOM 627 CG GLU A 40 -6.200 0.766 -6.668 1.00 0.00 C ATOM 628 CD GLU A 40 -5.119 0.211 -7.577 1.00 0.00 C ATOM 629 OE1 GLU A 40 -4.044 -0.160 -7.061 1.00 0.00 O ATOM 630 OE2 GLU A 40 -5.349 0.142 -8.803 1.00 0.00 O ATOM 0 H GLU A 40 -4.009 0.098 -3.287 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.663 2.148 -4.555 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.536 -0.735 -5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.153 -0.139 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.178 0.571 -7.109 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.092 1.848 -6.599 1.00 0.00 H new ATOM 637 N LEU A 41 -7.316 1.868 -2.679 1.00 0.00 N ATOM 638 CA LEU A 41 -8.193 1.803 -1.514 1.00 0.00 C ATOM 639 C LEU A 41 -9.517 2.501 -1.825 1.00 0.00 C ATOM 640 O LEU A 41 -9.548 3.533 -2.497 1.00 0.00 O ATOM 641 CB LEU A 41 -7.513 2.400 -0.264 1.00 0.00 C ATOM 642 CG LEU A 41 -7.571 3.926 -0.091 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.281 4.645 -1.392 1.00 0.00 C ATOM 644 CD2 LEU A 41 -8.910 4.366 0.476 1.00 0.00 C ATOM 0 H LEU A 41 -7.465 2.688 -3.267 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.400 0.757 -1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.965 1.943 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.465 2.101 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.793 4.199 0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.331 5.722 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.284 4.376 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -8.019 4.355 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.920 5.450 0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.709 4.063 -0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -9.063 3.901 1.450 1.00 0.00 H new ATOM 656 N ASP A 42 -10.612 1.841 -1.456 1.00 0.00 N ATOM 657 CA ASP A 42 -11.960 2.331 -1.750 1.00 0.00 C ATOM 658 C ASP A 42 -12.135 2.669 -3.233 1.00 0.00 C ATOM 659 O ASP A 42 -12.929 3.539 -3.588 1.00 0.00 O ATOM 660 CB ASP A 42 -12.284 3.557 -0.893 1.00 0.00 C ATOM 661 CG ASP A 42 -13.749 3.615 -0.497 1.00 0.00 C ATOM 662 OD1 ASP A 42 -14.497 2.674 -0.841 1.00 0.00 O ATOM 663 OD2 ASP A 42 -14.148 4.602 0.157 1.00 0.00 O ATOM 0 H ASP A 42 -10.593 0.957 -0.948 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.655 1.528 -1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.668 3.542 0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.023 4.461 -1.443 1.00 0.00 H new ATOM 668 N GLY A 43 -11.398 1.972 -4.095 1.00 0.00 N ATOM 669 CA GLY A 43 -11.499 2.212 -5.528 1.00 0.00 C ATOM 670 C GLY A 43 -10.602 3.340 -6.012 1.00 0.00 C ATOM 671 O GLY A 43 -10.802 3.870 -7.105 1.00 0.00 O ATOM 0 H GLY A 43 -10.733 1.246 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.241 1.297 -6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.534 2.447 -5.778 1.00 0.00 H new ATOM 675 N LYS A 44 -9.645 3.736 -5.184 1.00 0.00 N ATOM 676 CA LYS A 44 -8.726 4.817 -5.529 1.00 0.00 C ATOM 677 C LYS A 44 -7.301 4.281 -5.546 1.00 0.00 C ATOM 678 O LYS A 44 -6.917 3.528 -4.655 1.00 0.00 O ATOM 679 CB LYS A 44 -8.844 5.949 -4.504 1.00 0.00 C ATOM 680 CG LYS A 44 -8.902 7.333 -5.132 1.00 0.00 C ATOM 681 CD LYS A 44 -10.159 8.086 -4.722 1.00 0.00 C ATOM 682 CE LYS A 44 -9.879 9.566 -4.510 1.00 0.00 C ATOM 683 NZ LYS A 44 -10.795 10.166 -3.500 1.00 0.00 N ATOM 0 H LYS A 44 -9.483 3.324 -4.265 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.979 5.207 -6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.741 5.793 -3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.993 5.903 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.023 7.904 -4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.871 7.241 -6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.923 7.966 -5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.559 7.655 -3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.846 9.697 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.986 10.095 -5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.571 11.175 -3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.779 10.064 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.675 9.679 -2.589 1.00 0.00 H new ATOM 697 N GLU A 45 -6.502 4.699 -6.528 1.00 0.00 N ATOM 698 CA GLU A 45 -5.114 4.250 -6.639 1.00 0.00 C ATOM 699 C GLU A 45 -4.118 5.368 -6.361 1.00 0.00 C ATOM 700 O GLU A 45 -4.503 6.482 -6.000 1.00 0.00 O ATOM 701 CB GLU A 45 -4.852 3.665 -8.026 1.00 0.00 C ATOM 702 CG GLU A 45 -4.989 4.687 -9.144 1.00 0.00 C ATOM 703 CD GLU A 45 -5.866 4.200 -10.281 1.00 0.00 C ATOM 704 OE1 GLU A 45 -5.674 3.049 -10.728 1.00 0.00 O ATOM 705 OE2 GLU A 45 -6.744 4.969 -10.725 1.00 0.00 O ATOM 0 H GLU A 45 -6.793 5.349 -7.259 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.970 3.481 -5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.848 3.242 -8.051 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.548 2.845 -8.205 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.406 5.609 -8.738 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.000 4.929 -9.532 1.00 0.00 H new ATOM 712 N GLY A 46 -2.830 5.018 -6.383 1.00 0.00 N ATOM 713 CA GLY A 46 -1.782 5.962 -6.049 1.00 0.00 C ATOM 714 C GLY A 46 -0.539 5.275 -5.497 1.00 0.00 C ATOM 715 O GLY A 46 -0.644 4.337 -4.707 1.00 0.00 O ATOM 0 H GLY A 46 -2.496 4.086 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.514 6.533 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.158 6.674 -5.314 1.00 0.00 H new ATOM 719 N LEU A 47 0.625 5.852 -5.779 1.00 0.00 N ATOM 720 CA LEU A 47 1.893 5.347 -5.241 1.00 0.00 C ATOM 721 C LEU A 47 1.907 5.360 -3.713 1.00 0.00 C ATOM 722 O LEU A 47 1.302 6.230 -3.083 1.00 0.00 O ATOM 723 CB LEU A 47 3.060 6.189 -5.758 1.00 0.00 C ATOM 724 CG LEU A 47 4.175 5.395 -6.446 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.623 4.609 -7.622 1.00 0.00 C ATOM 726 CD2 LEU A 47 5.289 6.323 -6.903 1.00 0.00 C ATOM 0 H LEU A 47 0.721 6.672 -6.378 1.00 0.00 H new ATOM 0 HA LEU A 47 1.998 4.316 -5.578 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.673 6.927 -6.461 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.490 6.740 -4.921 1.00 0.00 H new ATOM 0 HG LEU A 47 4.588 4.691 -5.724 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.430 4.052 -8.098 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.861 3.914 -7.270 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.182 5.296 -8.344 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.071 5.740 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.889 7.052 -7.607 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.706 6.843 -6.041 1.00 0.00 H new ATOM 738 N ILE A 48 2.621 4.390 -3.126 1.00 0.00 N ATOM 739 CA ILE A 48 2.760 4.251 -1.678 1.00 0.00 C ATOM 740 C ILE A 48 4.121 3.599 -1.356 1.00 0.00 C ATOM 741 O ILE A 48 4.684 2.893 -2.204 1.00 0.00 O ATOM 742 CB ILE A 48 1.580 3.414 -1.104 1.00 0.00 C ATOM 743 CG1 ILE A 48 0.343 4.306 -0.963 1.00 0.00 C ATOM 744 CG2 ILE A 48 1.918 2.770 0.236 1.00 0.00 C ATOM 745 CD1 ILE A 48 -0.916 3.556 -0.590 1.00 0.00 C ATOM 0 H ILE A 48 3.122 3.674 -3.653 1.00 0.00 H new ATOM 0 HA ILE A 48 2.727 5.234 -1.208 1.00 0.00 H new ATOM 0 HB ILE A 48 1.380 2.603 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.539 5.065 -0.206 1.00 0.00 H new ATOM 0 HG13 ILE A 48 0.176 4.830 -1.904 1.00 0.00 H new ATOM 0 HG21 ILE A 48 1.061 2.198 0.591 1.00 0.00 H new ATOM 0 HG22 ILE A 48 2.773 2.105 0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.162 3.546 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -1.747 4.257 -0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -1.139 2.815 -1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.771 3.054 0.367 1.00 0.00 H new ATOM 757 N PRO A 49 4.688 3.836 -0.147 1.00 0.00 N ATOM 758 CA PRO A 49 5.991 3.270 0.236 1.00 0.00 C ATOM 759 C PRO A 49 5.911 1.782 0.597 1.00 0.00 C ATOM 760 O PRO A 49 5.111 1.375 1.439 1.00 0.00 O ATOM 761 CB PRO A 49 6.396 4.107 1.446 1.00 0.00 C ATOM 762 CG PRO A 49 5.105 4.519 2.059 1.00 0.00 C ATOM 763 CD PRO A 49 4.128 4.687 0.925 1.00 0.00 C ATOM 0 HA PRO A 49 6.708 3.310 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.001 3.529 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.990 4.972 1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.754 3.767 2.766 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.219 5.450 2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.126 4.366 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.053 5.728 0.612 1.00 0.00 H new ATOM 771 N SER A 50 6.742 0.982 -0.067 1.00 0.00 N ATOM 772 CA SER A 50 6.784 -0.472 0.131 1.00 0.00 C ATOM 773 C SER A 50 7.007 -0.940 1.579 1.00 0.00 C ATOM 774 O SER A 50 6.446 -1.949 2.007 1.00 0.00 O ATOM 775 CB SER A 50 7.868 -1.095 -0.749 1.00 0.00 C ATOM 776 OG SER A 50 7.315 -2.074 -1.613 1.00 0.00 O ATOM 0 H SER A 50 7.409 1.321 -0.760 1.00 0.00 H new ATOM 0 HA SER A 50 5.786 -0.809 -0.148 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.356 -0.318 -1.338 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.635 -1.549 -0.122 1.00 0.00 H new ATOM 0 HG SER A 50 6.444 -1.766 -1.941 1.00 0.00 H new ATOM 782 N ASN A 51 7.755 -0.150 2.342 1.00 0.00 N ATOM 783 CA ASN A 51 8.011 -0.456 3.758 1.00 0.00 C ATOM 784 C ASN A 51 6.791 -0.151 4.643 1.00 0.00 C ATOM 785 O ASN A 51 6.791 -0.469 5.831 1.00 0.00 O ATOM 786 CB ASN A 51 9.228 0.339 4.230 1.00 0.00 C ATOM 787 CG ASN A 51 9.096 1.823 3.951 1.00 0.00 C ATOM 788 OD1 ASN A 51 8.778 2.232 2.835 1.00 0.00 O ATOM 789 ND2 ASN A 51 9.343 2.639 4.969 1.00 0.00 N ATOM 0 H ASN A 51 8.197 0.707 2.011 1.00 0.00 H new ATOM 0 HA ASN A 51 8.208 -1.524 3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.366 0.185 5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 51 10.121 -0.042 3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 51 9.272 3.649 4.842 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.604 2.256 5.878 1.00 0.00 H new ATOM 796 N TYR A 52 5.752 0.428 4.063 1.00 0.00 N ATOM 797 CA TYR A 52 4.544 0.754 4.831 1.00 0.00 C ATOM 798 C TYR A 52 3.452 -0.311 4.696 1.00 0.00 C ATOM 799 O TYR A 52 2.363 -0.170 5.270 1.00 0.00 O ATOM 800 CB TYR A 52 4.000 2.096 4.351 1.00 0.00 C ATOM 801 CG TYR A 52 4.299 3.246 5.290 1.00 0.00 C ATOM 802 CD1 TYR A 52 3.457 3.538 6.357 1.00 0.00 C ATOM 803 CD2 TYR A 52 5.424 4.042 5.109 1.00 0.00 C ATOM 804 CE1 TYR A 52 3.729 4.587 7.214 1.00 0.00 C ATOM 805 CE2 TYR A 52 5.703 5.092 5.965 1.00 0.00 C ATOM 806 CZ TYR A 52 4.851 5.359 7.016 1.00 0.00 C ATOM 807 OH TYR A 52 5.122 6.402 7.875 1.00 0.00 O ATOM 0 H TYR A 52 5.712 0.682 3.076 1.00 0.00 H new ATOM 0 HA TYR A 52 4.825 0.797 5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.422 2.320 3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.921 2.015 4.222 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.576 2.935 6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 52 6.092 3.837 4.286 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.063 4.801 8.037 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.583 5.699 5.811 1.00 0.00 H new ATOM 0 HH TYR A 52 5.950 6.847 7.598 1.00 0.00 H new ATOM 817 N ILE A 53 3.743 -1.377 3.957 1.00 0.00 N ATOM 818 CA ILE A 53 2.782 -2.460 3.753 1.00 0.00 C ATOM 819 C ILE A 53 3.235 -3.750 4.449 1.00 0.00 C ATOM 820 O ILE A 53 4.352 -4.220 4.239 1.00 0.00 O ATOM 821 CB ILE A 53 2.528 -2.706 2.230 1.00 0.00 C ATOM 822 CG1 ILE A 53 2.215 -4.184 1.933 1.00 0.00 C ATOM 823 CG2 ILE A 53 3.690 -2.212 1.369 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.427 -5.087 1.816 1.00 0.00 C ATOM 0 H ILE A 53 4.638 -1.516 3.488 1.00 0.00 H new ATOM 0 HA ILE A 53 1.840 -2.153 4.207 1.00 0.00 H new ATOM 0 HB ILE A 53 1.648 -2.120 1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.570 -4.568 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.649 -4.240 1.003 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.471 -2.403 0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.827 -1.142 1.522 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.602 -2.739 1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.102 -6.106 1.606 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.066 -4.736 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.985 -5.069 2.752 1.00 0.00 H new ATOM 836 N GLU A 54 2.353 -4.309 5.288 1.00 0.00 N ATOM 837 CA GLU A 54 2.644 -5.540 6.031 1.00 0.00 C ATOM 838 C GLU A 54 1.340 -6.183 6.517 1.00 0.00 C ATOM 839 O GLU A 54 0.257 -5.809 6.068 1.00 0.00 O ATOM 840 CB GLU A 54 3.559 -5.236 7.223 1.00 0.00 C ATOM 841 CG GLU A 54 5.000 -5.671 7.018 1.00 0.00 C ATOM 842 CD GLU A 54 5.677 -6.095 8.309 1.00 0.00 C ATOM 843 OE1 GLU A 54 5.210 -7.071 8.933 1.00 0.00 O ATOM 844 OE2 GLU A 54 6.678 -5.455 8.693 1.00 0.00 O ATOM 0 H GLU A 54 1.426 -3.924 5.469 1.00 0.00 H new ATOM 0 HA GLU A 54 3.154 -6.238 5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.538 -4.164 7.421 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.162 -5.732 8.109 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.027 -6.499 6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.562 -4.851 6.571 1.00 0.00 H new ATOM 851 N MET A 55 1.444 -7.155 7.427 1.00 0.00 N ATOM 852 CA MET A 55 0.255 -7.837 7.947 1.00 0.00 C ATOM 853 C MET A 55 0.480 -8.426 9.347 1.00 0.00 C ATOM 854 O MET A 55 -0.379 -9.139 9.869 1.00 0.00 O ATOM 855 CB MET A 55 -0.173 -8.944 6.982 1.00 0.00 C ATOM 856 CG MET A 55 -1.525 -9.560 7.312 1.00 0.00 C ATOM 857 SD MET A 55 -2.690 -9.466 5.937 1.00 0.00 S ATOM 858 CE MET A 55 -2.104 -10.804 4.901 1.00 0.00 C ATOM 0 H MET A 55 2.328 -7.485 7.815 1.00 0.00 H new ATOM 0 HA MET A 55 -0.534 -7.090 8.033 1.00 0.00 H new ATOM 0 HB2 MET A 55 -0.206 -8.538 5.971 1.00 0.00 H new ATOM 0 HB3 MET A 55 0.584 -9.729 6.986 1.00 0.00 H new ATOM 0 HG2 MET A 55 -1.385 -10.604 7.593 1.00 0.00 H new ATOM 0 HG3 MET A 55 -1.950 -9.051 8.177 1.00 0.00 H new ATOM 0 HE1 MET A 55 -2.726 -10.872 4.008 1.00 0.00 H new ATOM 0 HE2 MET A 55 -1.071 -10.613 4.610 1.00 0.00 H new ATOM 0 HE3 MET A 55 -2.158 -11.742 5.453 1.00 0.00 H new ATOM 868 N LYS A 56 1.630 -8.132 9.949 1.00 0.00 N ATOM 869 CA LYS A 56 1.937 -8.647 11.288 1.00 0.00 C ATOM 870 C LYS A 56 2.816 -7.670 12.071 1.00 0.00 C ATOM 871 O LYS A 56 2.776 -7.634 13.299 1.00 0.00 O ATOM 872 CB LYS A 56 2.642 -10.009 11.211 1.00 0.00 C ATOM 873 CG LYS A 56 2.341 -10.813 9.954 1.00 0.00 C ATOM 874 CD LYS A 56 3.327 -10.493 8.839 1.00 0.00 C ATOM 875 CE LYS A 56 3.938 -11.757 8.249 1.00 0.00 C ATOM 876 NZ LYS A 56 3.658 -11.880 6.793 1.00 0.00 N ATOM 0 H LYS A 56 2.359 -7.547 9.540 1.00 0.00 H new ATOM 0 HA LYS A 56 0.986 -8.765 11.808 1.00 0.00 H new ATOM 0 HB2 LYS A 56 3.718 -9.849 11.274 1.00 0.00 H new ATOM 0 HB3 LYS A 56 2.356 -10.600 12.081 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.382 -11.878 10.183 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.327 -10.598 9.617 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.819 -9.933 8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.119 -9.852 9.226 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.016 -11.750 8.412 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.542 -12.629 8.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.090 -12.753 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.630 -11.912 6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.058 -11.061 6.292 1.00 0.00 H new ATOM 890 N ASN A 57 3.610 -6.889 11.345 1.00 0.00 N ATOM 891 CA ASN A 57 4.506 -5.913 11.969 1.00 0.00 C ATOM 892 C ASN A 57 5.680 -6.610 12.653 1.00 0.00 C ATOM 893 O ASN A 57 5.537 -7.218 13.714 1.00 0.00 O ATOM 894 CB ASN A 57 3.745 -5.035 12.974 1.00 0.00 C ATOM 895 CG ASN A 57 4.640 -4.005 13.640 1.00 0.00 C ATOM 896 OD1 ASN A 57 5.474 -4.341 14.479 1.00 0.00 O ATOM 897 ND2 ASN A 57 4.464 -2.739 13.273 1.00 0.00 N ATOM 0 H ASN A 57 3.654 -6.910 10.326 1.00 0.00 H new ATOM 0 HA ASN A 57 4.900 -5.271 11.181 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.929 -4.526 12.462 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.295 -5.669 13.738 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.033 -2.003 13.692 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.760 -2.504 12.573 1.00 0.00 H new ATOM 904 N HIS A 58 6.854 -6.439 12.060 1.00 0.00 N ATOM 905 CA HIS A 58 8.063 -6.985 12.663 1.00 0.00 C ATOM 906 C HIS A 58 8.886 -5.849 13.266 1.00 0.00 C ATOM 907 O HIS A 58 10.109 -5.802 13.138 1.00 0.00 O ATOM 908 CB HIS A 58 8.896 -7.827 11.686 1.00 0.00 C ATOM 909 CG HIS A 58 10.199 -8.323 12.236 1.00 0.00 C ATOM 910 ND1 HIS A 58 11.421 -7.976 11.695 1.00 0.00 N ATOM 911 CD2 HIS A 58 10.472 -9.161 13.266 1.00 0.00 C ATOM 912 CE1 HIS A 58 12.386 -8.577 12.368 1.00 0.00 C ATOM 913 NE2 HIS A 58 11.838 -9.300 13.327 1.00 0.00 N ATOM 0 H HIS A 58 6.995 -5.939 11.182 1.00 0.00 H new ATOM 0 HA HIS A 58 7.759 -7.672 13.453 1.00 0.00 H new ATOM 0 HB2 HIS A 58 8.302 -8.684 11.369 1.00 0.00 H new ATOM 0 HB3 HIS A 58 9.097 -7.232 10.795 1.00 0.00 H new ATOM 0 HD2 HIS A 58 9.750 -9.632 13.917 1.00 0.00 H new ATOM 0 HE1 HIS A 58 13.444 -8.491 12.168 1.00 0.00 H new ATOM 0 HE2 HIS A 58 12.346 -9.870 14.004 1.00 0.00 H new ATOM 922 N ASP A 59 8.184 -4.934 13.934 1.00 0.00 N ATOM 923 CA ASP A 59 8.818 -3.787 14.579 1.00 0.00 C ATOM 924 C ASP A 59 8.009 -3.333 15.791 1.00 0.00 C ATOM 925 O ASP A 59 8.181 -2.172 16.216 1.00 0.00 O ATOM 926 CB ASP A 59 8.952 -2.630 13.585 1.00 0.00 C ATOM 927 CG ASP A 59 10.376 -2.120 13.467 1.00 0.00 C ATOM 928 OD1 ASP A 59 11.275 -2.707 14.105 1.00 0.00 O ATOM 929 OD2 ASP A 59 10.591 -1.133 12.733 1.00 0.00 O ATOM 930 OXT ASP A 59 7.212 -4.147 16.308 1.00 0.00 O ATOM 0 H ASP A 59 7.170 -4.967 14.042 1.00 0.00 H new ATOM 0 HA ASP A 59 9.810 -4.090 14.915 1.00 0.00 H new ATOM 0 HB2 ASP A 59 8.605 -2.957 12.605 1.00 0.00 H new ATOM 0 HB3 ASP A 59 8.302 -1.812 13.896 1.00 0.00 H new TER 935 ASP A 59