USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 29 SER OG : rot -72:sc= -1.32! USER MOD Set 1.2: A 31 HIS : no HE2:sc= -1.72 X(o=-3,f=-2.8!) USER MOD Set 2.1: A 23 SER OG : rot 133:sc= -1.65! USER MOD Set 2.2: A 40 LYS NZ :NH3+ 139:sc= -2.63! (180deg=-6.5!) USER MOD Set 3.1: A 4 MET CE :methyl -167:sc= -7.05! (180deg=-2.52) USER MOD Set 3.2: A 16 THR OG1 : rot 80:sc= -5.96! USER MOD Single : A 1 MET CE :methyl 147:sc= -0.238 (180deg=-0.996) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.63 K(o=-0.63,f=-1.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 115:sc= -8.62! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -106:sc= 0.26 (180deg=-2.22!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 105:sc= 1.14 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -6.56! C(o=-6.6!,f=-12!) USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00814 USER MOD Single : A 49 LYS NZ :NH3+ 176:sc=-0.00561 (180deg=-0.0175) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0.0504 X(o=0.05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.560 -6.365 -9.712 1.00 0.00 N ATOM 2 CA MET A 1 13.708 -6.004 -8.277 1.00 0.00 C ATOM 3 C MET A 1 12.780 -4.854 -7.899 1.00 0.00 C ATOM 4 O MET A 1 12.054 -4.929 -6.908 1.00 0.00 O ATOM 5 CB MET A 1 15.165 -5.613 -8.022 1.00 0.00 C ATOM 6 CG MET A 1 15.731 -6.184 -6.731 1.00 0.00 C ATOM 7 SD MET A 1 17.438 -5.679 -6.439 1.00 0.00 S ATOM 8 CE MET A 1 17.269 -3.896 -6.437 1.00 0.00 C ATOM 0 H1 MET A 1 14.203 -7.150 -9.941 1.00 0.00 H new ATOM 0 H2 MET A 1 12.579 -6.656 -9.897 1.00 0.00 H new ATOM 0 H3 MET A 1 13.794 -5.542 -10.303 1.00 0.00 H new ATOM 0 HA MET A 1 13.435 -6.861 -7.662 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.776 -5.953 -8.858 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.241 -4.526 -7.993 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.112 -5.862 -5.893 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.679 -7.272 -6.766 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.989 -3.463 -5.743 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.455 -3.512 -7.440 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.259 -3.627 -6.127 1.00 0.00 H new ATOM 20 N HIS A 2 12.808 -3.789 -8.696 1.00 0.00 N ATOM 21 CA HIS A 2 11.969 -2.624 -8.443 1.00 0.00 C ATOM 22 C HIS A 2 11.307 -2.139 -9.730 1.00 0.00 C ATOM 23 O HIS A 2 11.625 -2.613 -10.820 1.00 0.00 O ATOM 24 CB HIS A 2 12.801 -1.495 -7.829 1.00 0.00 C ATOM 25 CG HIS A 2 14.029 -1.160 -8.616 1.00 0.00 C ATOM 26 ND1 HIS A 2 13.998 -0.830 -9.955 1.00 0.00 N ATOM 27 CD2 HIS A 2 15.331 -1.101 -8.246 1.00 0.00 C ATOM 28 CE1 HIS A 2 15.228 -0.585 -10.375 1.00 0.00 C ATOM 29 NE2 HIS A 2 16.054 -0.742 -9.358 1.00 0.00 N ATOM 0 H HIS A 2 13.402 -3.710 -9.521 1.00 0.00 H new ATOM 0 HA HIS A 2 11.188 -2.916 -7.741 1.00 0.00 H new ATOM 0 HB2 HIS A 2 12.180 -0.603 -7.743 1.00 0.00 H new ATOM 0 HB3 HIS A 2 13.094 -1.779 -6.818 1.00 0.00 H new ATOM 0 HD2 HIS A 2 15.727 -1.299 -7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 2 15.509 -0.304 -11.379 1.00 0.00 H new ATOM 0 HE2 HIS A 2 17.066 -0.617 -9.392 1.00 0.00 H new ATOM 38 N LEU A 3 10.385 -1.191 -9.595 1.00 0.00 N ATOM 39 CA LEU A 3 9.678 -0.642 -10.750 1.00 0.00 C ATOM 40 C LEU A 3 9.055 -1.753 -11.590 1.00 0.00 C ATOM 41 O LEU A 3 9.615 -2.164 -12.606 1.00 0.00 O ATOM 42 CB LEU A 3 10.636 0.190 -11.609 1.00 0.00 C ATOM 43 CG LEU A 3 9.980 1.006 -12.731 1.00 0.00 C ATOM 44 CD1 LEU A 3 10.170 0.318 -14.074 1.00 0.00 C ATOM 45 CD2 LEU A 3 8.501 1.228 -12.450 1.00 0.00 C ATOM 0 H LEU A 3 10.109 -0.787 -8.700 1.00 0.00 H new ATOM 0 HA LEU A 3 8.877 -0.001 -10.383 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.180 0.874 -10.957 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.372 -0.480 -12.054 1.00 0.00 H new ATOM 0 HG LEU A 3 10.468 1.980 -12.769 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.698 0.912 -14.857 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.235 0.220 -14.285 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.713 -0.671 -14.044 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.060 1.809 -13.260 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.996 0.265 -12.377 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.386 1.770 -11.511 1.00 0.00 H new ATOM 57 N MET A 4 7.897 -2.239 -11.154 1.00 0.00 N ATOM 58 CA MET A 4 7.201 -3.305 -11.857 1.00 0.00 C ATOM 59 C MET A 4 5.910 -2.789 -12.493 1.00 0.00 C ATOM 60 O MET A 4 5.399 -1.732 -12.120 1.00 0.00 O ATOM 61 CB MET A 4 6.909 -4.450 -10.878 1.00 0.00 C ATOM 62 CG MET A 4 5.568 -5.138 -11.082 1.00 0.00 C ATOM 63 SD MET A 4 4.170 -4.147 -10.518 1.00 0.00 S ATOM 64 CE MET A 4 4.379 -4.236 -8.742 1.00 0.00 C ATOM 0 H MET A 4 7.422 -1.909 -10.314 1.00 0.00 H new ATOM 0 HA MET A 4 7.836 -3.675 -12.662 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.700 -5.195 -10.965 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.950 -4.059 -9.861 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.441 -5.366 -12.140 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.570 -6.089 -10.549 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.476 -3.874 -8.251 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.562 -5.270 -8.449 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.227 -3.619 -8.444 1.00 0.00 H new ATOM 74 N TYR A 5 5.383 -3.553 -13.444 1.00 0.00 N ATOM 75 CA TYR A 5 4.147 -3.192 -14.128 1.00 0.00 C ATOM 76 C TYR A 5 3.279 -4.426 -14.342 1.00 0.00 C ATOM 77 O TYR A 5 3.744 -5.440 -14.864 1.00 0.00 O ATOM 78 CB TYR A 5 4.445 -2.528 -15.471 1.00 0.00 C ATOM 79 CG TYR A 5 5.116 -3.446 -16.465 1.00 0.00 C ATOM 80 CD1 TYR A 5 6.422 -3.877 -16.270 1.00 0.00 C ATOM 81 CD2 TYR A 5 4.441 -3.881 -17.597 1.00 0.00 C ATOM 82 CE1 TYR A 5 7.037 -4.717 -17.179 1.00 0.00 C ATOM 83 CE2 TYR A 5 5.050 -4.722 -18.510 1.00 0.00 C ATOM 84 CZ TYR A 5 6.347 -5.138 -18.296 1.00 0.00 C ATOM 85 OH TYR A 5 6.957 -5.975 -19.201 1.00 0.00 O ATOM 0 H TYR A 5 5.796 -4.431 -13.760 1.00 0.00 H new ATOM 0 HA TYR A 5 3.608 -2.482 -13.501 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.513 -2.161 -15.900 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.082 -1.660 -15.304 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.965 -3.551 -15.395 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.425 -3.558 -17.767 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.054 -5.042 -17.015 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.512 -5.052 -19.387 1.00 0.00 H new ATOM 0 HH TYR A 5 6.334 -6.178 -19.930 1.00 0.00 H new ATOM 95 N THR A 6 2.021 -4.341 -13.927 1.00 0.00 N ATOM 96 CA THR A 6 1.097 -5.465 -14.067 1.00 0.00 C ATOM 97 C THR A 6 0.005 -5.193 -15.073 1.00 0.00 C ATOM 98 O THR A 6 -0.525 -4.091 -15.177 1.00 0.00 O ATOM 99 CB THR A 6 0.462 -5.855 -12.721 1.00 0.00 C ATOM 100 OG1 THR A 6 -0.849 -5.292 -12.582 1.00 0.00 O ATOM 101 CG2 THR A 6 1.318 -5.377 -11.559 1.00 0.00 C ATOM 0 H THR A 6 1.617 -3.511 -13.493 1.00 0.00 H new ATOM 0 HA THR A 6 1.700 -6.297 -14.431 1.00 0.00 H new ATOM 0 HB THR A 6 0.393 -6.943 -12.706 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.513 -6.012 -12.554 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.848 -5.665 -10.618 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.307 -5.831 -11.624 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.414 -4.292 -11.600 1.00 0.00 H new ATOM 109 N LEU A 7 -0.306 -6.229 -15.824 1.00 0.00 N ATOM 110 CA LEU A 7 -1.308 -6.166 -16.853 1.00 0.00 C ATOM 111 C LEU A 7 -2.436 -7.161 -16.582 1.00 0.00 C ATOM 112 O LEU A 7 -3.385 -7.270 -17.358 1.00 0.00 O ATOM 113 CB LEU A 7 -0.655 -6.484 -18.188 1.00 0.00 C ATOM 114 CG LEU A 7 0.858 -6.285 -18.279 1.00 0.00 C ATOM 115 CD1 LEU A 7 1.474 -7.504 -18.928 1.00 0.00 C ATOM 116 CD2 LEU A 7 1.197 -5.039 -19.084 1.00 0.00 C ATOM 0 H LEU A 7 0.137 -7.143 -15.732 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.738 -5.165 -16.869 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.877 -7.522 -18.436 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.126 -5.866 -18.952 1.00 0.00 H new ATOM 0 HG LEU A 7 1.260 -6.154 -17.274 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.554 -7.372 -18.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.254 -8.386 -18.327 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.059 -7.633 -19.928 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.279 -4.921 -19.133 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.796 -5.138 -20.093 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.758 -4.165 -18.603 1.00 0.00 H new ATOM 128 N GLY A 8 -2.319 -7.878 -15.471 1.00 0.00 N ATOM 129 CA GLY A 8 -3.319 -8.856 -15.091 1.00 0.00 C ATOM 130 C GLY A 8 -4.747 -8.415 -15.353 1.00 0.00 C ATOM 131 O GLY A 8 -5.541 -9.191 -15.884 1.00 0.00 O ATOM 0 H GLY A 8 -1.538 -7.797 -14.819 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.131 -9.782 -15.634 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.208 -9.080 -14.030 1.00 0.00 H new ATOM 135 N PRO A 9 -5.122 -7.173 -14.993 1.00 0.00 N ATOM 136 CA PRO A 9 -6.483 -6.667 -15.205 1.00 0.00 C ATOM 137 C PRO A 9 -6.942 -6.815 -16.644 1.00 0.00 C ATOM 138 O PRO A 9 -8.115 -7.080 -16.898 1.00 0.00 O ATOM 139 CB PRO A 9 -6.374 -5.180 -14.841 1.00 0.00 C ATOM 140 CG PRO A 9 -4.917 -4.909 -14.918 1.00 0.00 C ATOM 141 CD PRO A 9 -4.287 -6.144 -14.360 1.00 0.00 C ATOM 0 HA PRO A 9 -7.212 -7.219 -14.612 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.936 -4.555 -15.535 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.767 -4.981 -13.844 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.599 -4.728 -15.945 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.645 -4.026 -14.340 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.236 -6.235 -14.635 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.336 -6.180 -13.272 1.00 0.00 H new ATOM 149 N ASP A 10 -6.018 -6.639 -17.587 1.00 0.00 N ATOM 150 CA ASP A 10 -6.374 -6.755 -19.001 1.00 0.00 C ATOM 151 C ASP A 10 -5.268 -6.300 -19.951 1.00 0.00 C ATOM 152 O ASP A 10 -5.551 -5.913 -21.084 1.00 0.00 O ATOM 153 CB ASP A 10 -7.616 -5.917 -19.281 1.00 0.00 C ATOM 154 CG ASP A 10 -8.891 -6.738 -19.290 1.00 0.00 C ATOM 155 OD1 ASP A 10 -8.815 -7.951 -19.575 1.00 0.00 O ATOM 156 OD2 ASP A 10 -9.967 -6.166 -19.012 1.00 0.00 O ATOM 0 H ASP A 10 -5.038 -6.420 -17.405 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.549 -7.815 -19.185 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.698 -5.135 -18.526 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.503 -5.420 -20.244 1.00 0.00 H new ATOM 161 N GLY A 11 -4.023 -6.317 -19.506 1.00 0.00 N ATOM 162 CA GLY A 11 -2.950 -5.870 -20.360 1.00 0.00 C ATOM 163 C GLY A 11 -2.541 -4.468 -19.984 1.00 0.00 C ATOM 164 O GLY A 11 -2.117 -3.678 -20.827 1.00 0.00 O ATOM 0 H GLY A 11 -3.739 -6.629 -18.577 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.097 -6.543 -20.269 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.268 -5.898 -21.402 1.00 0.00 H new ATOM 168 N LYS A 12 -2.695 -4.163 -18.698 1.00 0.00 N ATOM 169 CA LYS A 12 -2.365 -2.843 -18.182 1.00 0.00 C ATOM 170 C LYS A 12 -0.940 -2.795 -17.640 1.00 0.00 C ATOM 171 O LYS A 12 -0.298 -3.825 -17.472 1.00 0.00 O ATOM 172 CB LYS A 12 -3.356 -2.435 -17.091 1.00 0.00 C ATOM 173 CG LYS A 12 -4.257 -1.279 -17.493 1.00 0.00 C ATOM 174 CD LYS A 12 -4.949 -1.547 -18.820 1.00 0.00 C ATOM 175 CE LYS A 12 -5.487 -0.264 -19.435 1.00 0.00 C ATOM 176 NZ LYS A 12 -6.538 -0.536 -20.454 1.00 0.00 N ATOM 0 H LYS A 12 -3.047 -4.814 -17.996 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.434 -2.137 -19.010 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.974 -3.295 -16.833 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.803 -2.159 -16.193 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.005 -1.113 -16.718 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.667 -0.365 -17.567 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.247 -2.016 -19.510 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.767 -2.251 -18.670 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.898 0.371 -18.650 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.669 0.289 -19.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.879 0.363 -20.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.139 -1.120 -21.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.331 -1.041 -20.009 1.00 0.00 H new ATOM 190 N ARG A 13 -0.446 -1.592 -17.367 1.00 0.00 N ATOM 191 CA ARG A 13 0.908 -1.437 -16.850 1.00 0.00 C ATOM 192 C ARG A 13 0.906 -0.982 -15.395 1.00 0.00 C ATOM 193 O ARG A 13 1.640 -0.065 -15.028 1.00 0.00 O ATOM 194 CB ARG A 13 1.696 -0.441 -17.700 1.00 0.00 C ATOM 195 CG ARG A 13 2.400 -1.076 -18.888 1.00 0.00 C ATOM 196 CD ARG A 13 3.766 -0.455 -19.124 1.00 0.00 C ATOM 197 NE ARG A 13 3.878 0.128 -20.459 1.00 0.00 N ATOM 198 CZ ARG A 13 3.389 1.319 -20.785 1.00 0.00 C ATOM 199 NH1 ARG A 13 2.753 2.047 -19.878 1.00 0.00 N ATOM 200 NH2 ARG A 13 3.534 1.783 -22.019 1.00 0.00 N ATOM 0 H ARG A 13 -0.957 -0.718 -17.494 1.00 0.00 H new ATOM 0 HA ARG A 13 1.388 -2.414 -16.900 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.017 0.332 -18.061 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.437 0.054 -17.072 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.511 -2.147 -18.717 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.787 -0.958 -19.781 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.948 0.316 -18.375 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.537 -1.214 -18.994 1.00 0.00 H new ATOM 0 HE ARG A 13 4.358 -0.409 -21.181 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.639 1.693 -18.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.378 2.962 -20.130 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.022 1.225 -22.720 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.158 2.698 -22.267 1.00 0.00 H new ATOM 214 N ILE A 14 0.091 -1.636 -14.568 1.00 0.00 N ATOM 215 CA ILE A 14 0.011 -1.312 -13.154 1.00 0.00 C ATOM 216 C ILE A 14 1.368 -0.859 -12.626 1.00 0.00 C ATOM 217 O ILE A 14 2.188 -1.681 -12.215 1.00 0.00 O ATOM 218 CB ILE A 14 -0.471 -2.530 -12.343 1.00 0.00 C ATOM 219 CG1 ILE A 14 -1.894 -2.905 -12.754 1.00 0.00 C ATOM 220 CG2 ILE A 14 -0.396 -2.240 -10.859 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.647 -3.685 -11.698 1.00 0.00 C ATOM 0 H ILE A 14 -0.524 -2.396 -14.860 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.706 -0.499 -13.040 1.00 0.00 H new ATOM 0 HB ILE A 14 0.182 -3.376 -12.555 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.448 -1.995 -12.985 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.855 -3.495 -13.670 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.740 -3.110 -10.300 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.635 -2.016 -10.584 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.029 -1.384 -10.623 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.649 -3.915 -12.061 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.117 -4.613 -11.484 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.719 -3.089 -10.788 1.00 0.00 H new ATOM 233 N TYR A 15 1.599 0.452 -12.661 1.00 0.00 N ATOM 234 CA TYR A 15 2.861 1.029 -12.206 1.00 0.00 C ATOM 235 C TYR A 15 3.021 0.902 -10.696 1.00 0.00 C ATOM 236 O TYR A 15 2.201 1.398 -9.928 1.00 0.00 O ATOM 237 CB TYR A 15 2.947 2.500 -12.615 1.00 0.00 C ATOM 238 CG TYR A 15 3.917 2.760 -13.745 1.00 0.00 C ATOM 239 CD1 TYR A 15 5.231 2.312 -13.675 1.00 0.00 C ATOM 240 CD2 TYR A 15 3.519 3.452 -14.882 1.00 0.00 C ATOM 241 CE1 TYR A 15 6.120 2.549 -14.706 1.00 0.00 C ATOM 242 CE2 TYR A 15 4.402 3.692 -15.917 1.00 0.00 C ATOM 243 CZ TYR A 15 5.700 3.238 -15.825 1.00 0.00 C ATOM 244 OH TYR A 15 6.583 3.474 -16.854 1.00 0.00 O ATOM 0 H TYR A 15 0.925 1.137 -13.002 1.00 0.00 H new ATOM 0 HA TYR A 15 3.670 0.473 -12.680 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.956 2.844 -12.912 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.244 3.092 -11.749 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.562 1.770 -12.801 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.502 3.808 -14.958 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.139 2.197 -14.636 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.077 4.233 -16.794 1.00 0.00 H new ATOM 0 HH TYR A 15 6.129 3.970 -17.567 1.00 0.00 H new ATOM 254 N THR A 16 4.092 0.237 -10.281 1.00 0.00 N ATOM 255 CA THR A 16 4.372 0.043 -8.864 1.00 0.00 C ATOM 256 C THR A 16 5.784 -0.488 -8.660 1.00 0.00 C ATOM 257 O THR A 16 6.039 -1.681 -8.826 1.00 0.00 O ATOM 258 CB THR A 16 3.367 -0.928 -8.208 1.00 0.00 C ATOM 259 OG1 THR A 16 4.039 -1.992 -7.523 1.00 0.00 O ATOM 260 CG2 THR A 16 2.434 -1.538 -9.244 1.00 0.00 C ATOM 0 H THR A 16 4.782 -0.178 -10.907 1.00 0.00 H new ATOM 0 HA THR A 16 4.275 1.018 -8.387 1.00 0.00 H new ATOM 0 HB THR A 16 2.790 -0.342 -7.493 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.349 -1.674 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.738 -2.217 -8.752 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.876 -0.745 -9.743 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.019 -2.089 -9.981 1.00 0.00 H new ATOM 268 N LEU A 17 6.700 0.405 -8.305 1.00 0.00 N ATOM 269 CA LEU A 17 8.090 0.022 -8.084 1.00 0.00 C ATOM 270 C LEU A 17 8.283 -0.537 -6.681 1.00 0.00 C ATOM 271 O LEU A 17 9.188 -0.124 -5.957 1.00 0.00 O ATOM 272 CB LEU A 17 9.025 1.218 -8.301 1.00 0.00 C ATOM 273 CG LEU A 17 8.350 2.498 -8.791 1.00 0.00 C ATOM 274 CD1 LEU A 17 7.693 3.232 -7.632 1.00 0.00 C ATOM 275 CD2 LEU A 17 9.359 3.398 -9.490 1.00 0.00 C ATOM 0 H LEU A 17 6.507 1.397 -8.164 1.00 0.00 H new ATOM 0 HA LEU A 17 8.339 -0.755 -8.807 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.535 1.433 -7.362 1.00 0.00 H new ATOM 0 HB3 LEU A 17 9.791 0.932 -9.022 1.00 0.00 H new ATOM 0 HG LEU A 17 7.576 2.226 -9.508 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.217 4.141 -8.000 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.942 2.589 -7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.449 3.492 -6.891 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.861 4.305 -9.833 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.155 3.662 -8.794 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.784 2.872 -10.345 1.00 0.00 H new ATOM 287 N LYS A 18 7.423 -1.476 -6.302 1.00 0.00 N ATOM 288 CA LYS A 18 7.499 -2.089 -4.983 1.00 0.00 C ATOM 289 C LYS A 18 7.205 -1.062 -3.895 1.00 0.00 C ATOM 290 O LYS A 18 6.223 -1.189 -3.166 1.00 0.00 O ATOM 291 CB LYS A 18 8.881 -2.703 -4.760 1.00 0.00 C ATOM 292 CG LYS A 18 8.839 -4.091 -4.141 1.00 0.00 C ATOM 293 CD LYS A 18 8.127 -5.083 -5.046 1.00 0.00 C ATOM 294 CE LYS A 18 9.019 -5.534 -6.192 1.00 0.00 C ATOM 295 NZ LYS A 18 10.300 -6.115 -5.705 1.00 0.00 N ATOM 0 H LYS A 18 6.667 -1.828 -6.889 1.00 0.00 H new ATOM 0 HA LYS A 18 6.749 -2.878 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.404 -2.756 -5.715 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.462 -2.044 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.855 -4.436 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.331 -4.046 -3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.816 -5.950 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.222 -4.627 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.491 -6.274 -6.793 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.230 -4.686 -6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.073 -5.440 -5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.227 -6.311 -4.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.496 -7.000 -6.215 1.00 0.00 H new ATOM 309 N LYS A 19 8.067 -0.048 -3.808 1.00 0.00 N ATOM 310 CA LYS A 19 7.930 1.028 -2.821 1.00 0.00 C ATOM 311 C LYS A 19 7.099 0.593 -1.617 1.00 0.00 C ATOM 312 O LYS A 19 7.654 0.173 -0.605 1.00 0.00 O ATOM 313 CB LYS A 19 7.308 2.268 -3.472 1.00 0.00 C ATOM 314 CG LYS A 19 6.798 3.305 -2.481 1.00 0.00 C ATOM 315 CD LYS A 19 7.925 4.188 -1.972 1.00 0.00 C ATOM 316 CE LYS A 19 8.990 3.369 -1.264 1.00 0.00 C ATOM 317 NZ LYS A 19 9.797 4.195 -0.325 1.00 0.00 N ATOM 0 H LYS A 19 8.879 0.052 -4.418 1.00 0.00 H new ATOM 0 HA LYS A 19 8.929 1.272 -2.461 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.050 2.735 -4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.481 1.954 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.037 3.923 -2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.320 2.802 -1.640 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.373 4.727 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.524 4.936 -1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.516 2.555 -0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.648 2.914 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.512 3.597 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.270 4.957 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.173 4.609 0.397 1.00 0.00 H new ATOM 331 N VAL A 20 5.771 0.709 -1.753 1.00 0.00 N ATOM 332 CA VAL A 20 4.809 0.345 -0.705 1.00 0.00 C ATOM 333 C VAL A 20 3.831 1.490 -0.461 1.00 0.00 C ATOM 334 O VAL A 20 2.632 1.359 -0.706 1.00 0.00 O ATOM 335 CB VAL A 20 5.482 -0.031 0.639 1.00 0.00 C ATOM 336 CG1 VAL A 20 4.489 0.050 1.789 1.00 0.00 C ATOM 337 CG2 VAL A 20 6.089 -1.425 0.564 1.00 0.00 C ATOM 0 H VAL A 20 5.330 1.062 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 20 4.285 -0.538 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 20 6.280 0.688 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.988 -0.219 2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.102 1.066 1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.664 -0.639 1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.557 -1.670 1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.306 -2.152 0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.840 -1.453 -0.226 1.00 0.00 H new ATOM 347 N THR A 21 4.353 2.608 0.031 1.00 0.00 N ATOM 348 CA THR A 21 3.529 3.775 0.317 1.00 0.00 C ATOM 349 C THR A 21 3.006 4.415 -0.963 1.00 0.00 C ATOM 350 O THR A 21 3.633 5.320 -1.517 1.00 0.00 O ATOM 351 CB THR A 21 4.311 4.829 1.123 1.00 0.00 C ATOM 352 OG1 THR A 21 4.626 4.353 2.438 1.00 0.00 O ATOM 353 CG2 THR A 21 3.508 6.114 1.255 1.00 0.00 C ATOM 0 H THR A 21 5.344 2.730 0.240 1.00 0.00 H new ATOM 0 HA THR A 21 2.685 3.424 0.910 1.00 0.00 H new ATOM 0 HB THR A 21 5.235 5.023 0.579 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.124 5.043 2.925 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.080 6.843 1.828 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.298 6.515 0.264 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.569 5.905 1.768 1.00 0.00 H new ATOM 361 N GLU A 22 1.855 3.942 -1.428 1.00 0.00 N ATOM 362 CA GLU A 22 1.244 4.471 -2.644 1.00 0.00 C ATOM 363 C GLU A 22 -0.261 4.222 -2.649 1.00 0.00 C ATOM 364 O GLU A 22 -1.055 5.162 -2.637 1.00 0.00 O ATOM 365 CB GLU A 22 1.883 3.834 -3.880 1.00 0.00 C ATOM 366 CG GLU A 22 3.253 3.230 -3.616 1.00 0.00 C ATOM 367 CD GLU A 22 3.965 2.820 -4.890 1.00 0.00 C ATOM 368 OE1 GLU A 22 3.774 1.668 -5.334 1.00 0.00 O ATOM 369 OE2 GLU A 22 4.716 3.651 -5.444 1.00 0.00 O ATOM 0 H GLU A 22 1.325 3.193 -0.982 1.00 0.00 H new ATOM 0 HA GLU A 22 1.416 5.547 -2.669 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.220 3.057 -4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.973 4.588 -4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.867 3.952 -3.078 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.144 2.360 -2.969 1.00 0.00 H new ATOM 376 N SER A 23 -0.647 2.949 -2.664 1.00 0.00 N ATOM 377 CA SER A 23 -2.058 2.578 -2.668 1.00 0.00 C ATOM 378 C SER A 23 -2.599 2.491 -1.248 1.00 0.00 C ATOM 379 O SER A 23 -1.858 2.642 -0.277 1.00 0.00 O ATOM 380 CB SER A 23 -2.257 1.240 -3.382 1.00 0.00 C ATOM 381 OG SER A 23 -1.141 0.923 -4.195 1.00 0.00 O ATOM 0 H SER A 23 -0.003 2.158 -2.674 1.00 0.00 H new ATOM 0 HA SER A 23 -2.608 3.352 -3.203 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.410 0.451 -2.646 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.157 1.282 -3.995 1.00 0.00 H new ATOM 0 HG SER A 23 -0.874 -0.007 -4.037 1.00 0.00 H new ATOM 387 N GLY A 24 -3.899 2.247 -1.135 1.00 0.00 N ATOM 388 CA GLY A 24 -4.522 2.144 0.172 1.00 0.00 C ATOM 389 C GLY A 24 -4.488 0.732 0.721 1.00 0.00 C ATOM 390 O GLY A 24 -3.662 -0.082 0.310 1.00 0.00 O ATOM 0 H GLY A 24 -4.533 2.119 -1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.014 2.813 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.557 2.480 0.105 1.00 0.00 H new ATOM 394 N GLU A 25 -5.392 0.442 1.650 1.00 0.00 N ATOM 395 CA GLU A 25 -5.466 -0.882 2.255 1.00 0.00 C ATOM 396 C GLU A 25 -5.455 -1.967 1.184 1.00 0.00 C ATOM 397 O GLU A 25 -5.095 -3.113 1.450 1.00 0.00 O ATOM 398 CB GLU A 25 -6.730 -1.006 3.109 1.00 0.00 C ATOM 399 CG GLU A 25 -6.946 -2.398 3.677 1.00 0.00 C ATOM 400 CD GLU A 25 -8.282 -2.538 4.381 1.00 0.00 C ATOM 401 OE1 GLU A 25 -8.797 -1.519 4.885 1.00 0.00 O ATOM 402 OE2 GLU A 25 -8.812 -3.668 4.426 1.00 0.00 O ATOM 0 H GLU A 25 -6.083 1.105 2.000 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.592 -1.014 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.675 -0.292 3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.595 -0.731 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.886 -3.129 2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.144 -2.629 4.378 1.00 0.00 H new ATOM 409 N ILE A 26 -5.852 -1.596 -0.029 1.00 0.00 N ATOM 410 CA ILE A 26 -5.888 -2.536 -1.141 1.00 0.00 C ATOM 411 C ILE A 26 -4.630 -3.397 -1.168 1.00 0.00 C ATOM 412 O ILE A 26 -3.547 -2.939 -0.806 1.00 0.00 O ATOM 413 CB ILE A 26 -6.053 -1.799 -2.492 1.00 0.00 C ATOM 414 CG1 ILE A 26 -6.908 -2.641 -3.449 1.00 0.00 C ATOM 415 CG2 ILE A 26 -4.700 -1.440 -3.111 1.00 0.00 C ATOM 416 CD1 ILE A 26 -6.124 -3.631 -4.285 1.00 0.00 C ATOM 0 H ILE A 26 -6.153 -0.651 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.752 -3.184 -0.993 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.570 -0.857 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.653 -3.185 -2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.451 -1.971 -4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.859 -0.924 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.150 -0.790 -2.431 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.127 -2.350 -3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.807 -4.182 -4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.398 -3.096 -4.897 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.603 -4.328 -3.629 1.00 0.00 H new ATOM 428 N THR A 27 -4.776 -4.640 -1.610 1.00 0.00 N ATOM 429 CA THR A 27 -3.642 -5.548 -1.693 1.00 0.00 C ATOM 430 C THR A 27 -2.552 -4.932 -2.555 1.00 0.00 C ATOM 431 O THR A 27 -1.375 -5.258 -2.408 1.00 0.00 O ATOM 432 CB THR A 27 -4.047 -6.911 -2.287 1.00 0.00 C ATOM 433 OG1 THR A 27 -5.257 -7.401 -1.696 1.00 0.00 O ATOM 434 CG2 THR A 27 -2.952 -7.944 -2.071 1.00 0.00 C ATOM 0 H THR A 27 -5.664 -5.039 -1.915 1.00 0.00 H new ATOM 0 HA THR A 27 -3.274 -5.712 -0.680 1.00 0.00 H new ATOM 0 HB THR A 27 -4.204 -6.756 -3.354 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.489 -8.266 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.262 -8.897 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.035 -7.609 -2.556 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.773 -8.067 -1.003 1.00 0.00 H new ATOM 442 N LYS A 28 -2.983 -4.034 -3.445 1.00 0.00 N ATOM 443 CA LYS A 28 -2.098 -3.316 -4.372 1.00 0.00 C ATOM 444 C LYS A 28 -2.596 -3.459 -5.802 1.00 0.00 C ATOM 445 O LYS A 28 -2.762 -4.571 -6.302 1.00 0.00 O ATOM 446 CB LYS A 28 -0.655 -3.822 -4.290 1.00 0.00 C ATOM 447 CG LYS A 28 0.238 -3.300 -5.403 1.00 0.00 C ATOM 448 CD LYS A 28 1.039 -4.420 -6.047 1.00 0.00 C ATOM 449 CE LYS A 28 2.533 -4.202 -5.880 1.00 0.00 C ATOM 450 NZ LYS A 28 2.971 -4.414 -4.474 1.00 0.00 N ATOM 0 H LYS A 28 -3.966 -3.781 -3.545 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.112 -2.266 -4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.231 -3.531 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.659 -4.912 -4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.372 -2.807 -6.159 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.918 -2.549 -5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.757 -5.374 -5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.795 -4.480 -7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.075 -4.884 -6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.789 -3.189 -6.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.996 -4.256 -4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.473 -3.747 -3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.750 -5.388 -4.185 1.00 0.00 H new ATOM 464 N SER A 29 -2.822 -2.330 -6.464 1.00 0.00 N ATOM 465 CA SER A 29 -3.290 -2.351 -7.841 1.00 0.00 C ATOM 466 C SER A 29 -4.782 -2.650 -7.904 1.00 0.00 C ATOM 467 O SER A 29 -5.496 -2.493 -6.914 1.00 0.00 O ATOM 468 CB SER A 29 -2.511 -3.403 -8.624 1.00 0.00 C ATOM 469 OG SER A 29 -3.324 -4.522 -8.938 1.00 0.00 O ATOM 0 H SER A 29 -2.690 -1.398 -6.072 1.00 0.00 H new ATOM 0 HA SER A 29 -3.124 -1.369 -8.283 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.125 -2.963 -9.543 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.650 -3.729 -8.041 1.00 0.00 H new ATOM 0 HG SER A 29 -3.487 -5.046 -8.126 1.00 0.00 H new ATOM 475 N ALA A 30 -5.247 -3.074 -9.073 1.00 0.00 N ATOM 476 CA ALA A 30 -6.658 -3.382 -9.258 1.00 0.00 C ATOM 477 C ALA A 30 -6.936 -4.860 -9.027 1.00 0.00 C ATOM 478 O ALA A 30 -7.278 -5.587 -9.960 1.00 0.00 O ATOM 479 CB ALA A 30 -7.128 -2.974 -10.645 1.00 0.00 C ATOM 0 H ALA A 30 -4.670 -3.212 -9.903 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.215 -2.808 -8.518 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.185 -3.215 -10.757 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.985 -1.902 -10.777 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.552 -3.512 -11.397 1.00 0.00 H new ATOM 485 N HIS A 31 -6.798 -5.305 -7.781 1.00 0.00 N ATOM 486 CA HIS A 31 -7.051 -6.701 -7.456 1.00 0.00 C ATOM 487 C HIS A 31 -7.467 -6.889 -6.006 1.00 0.00 C ATOM 488 O HIS A 31 -6.922 -7.737 -5.299 1.00 0.00 O ATOM 489 CB HIS A 31 -5.829 -7.561 -7.735 1.00 0.00 C ATOM 490 CG HIS A 31 -5.542 -7.748 -9.192 1.00 0.00 C ATOM 491 ND1 HIS A 31 -6.229 -8.641 -9.986 1.00 0.00 N ATOM 492 CD2 HIS A 31 -4.633 -7.151 -10.001 1.00 0.00 C ATOM 493 CE1 HIS A 31 -5.755 -8.587 -11.218 1.00 0.00 C ATOM 494 NE2 HIS A 31 -4.786 -7.691 -11.254 1.00 0.00 N ATOM 0 H HIS A 31 -6.516 -4.726 -6.990 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.875 -7.017 -8.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.960 -7.107 -7.258 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.971 -8.538 -7.274 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.985 -9.249 -9.671 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.921 -6.392 -9.713 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.102 -9.176 -12.054 1.00 0.00 H new ATOM 503 N PRO A 32 -8.484 -6.152 -5.566 1.00 0.00 N ATOM 504 CA PRO A 32 -9.021 -6.295 -4.226 1.00 0.00 C ATOM 505 C PRO A 32 -9.821 -7.584 -4.167 1.00 0.00 C ATOM 506 O PRO A 32 -10.122 -8.109 -3.096 1.00 0.00 O ATOM 507 CB PRO A 32 -9.923 -5.073 -4.070 1.00 0.00 C ATOM 508 CG PRO A 32 -10.354 -4.746 -5.459 1.00 0.00 C ATOM 509 CD PRO A 32 -9.239 -5.192 -6.372 1.00 0.00 C ATOM 0 HA PRO A 32 -8.269 -6.345 -3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.778 -5.290 -3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -9.387 -4.240 -3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.285 -5.256 -5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.538 -3.677 -5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -9.627 -5.652 -7.281 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.616 -4.353 -6.681 1.00 0.00 H new ATOM 517 N ALA A 33 -10.126 -8.087 -5.370 1.00 0.00 N ATOM 518 CA ALA A 33 -10.858 -9.322 -5.562 1.00 0.00 C ATOM 519 C ALA A 33 -11.800 -9.206 -6.760 1.00 0.00 C ATOM 520 O ALA A 33 -12.357 -10.200 -7.224 1.00 0.00 O ATOM 521 CB ALA A 33 -11.627 -9.734 -4.315 1.00 0.00 C ATOM 0 H ALA A 33 -9.862 -7.632 -6.244 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.125 -10.104 -5.762 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.160 -10.665 -4.507 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.930 -9.878 -3.489 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.342 -8.954 -4.054 1.00 0.00 H new ATOM 527 N ARG A 34 -11.967 -7.982 -7.260 1.00 0.00 N ATOM 528 CA ARG A 34 -12.833 -7.730 -8.407 1.00 0.00 C ATOM 529 C ARG A 34 -12.223 -6.671 -9.326 1.00 0.00 C ATOM 530 O ARG A 34 -12.891 -6.163 -10.225 1.00 0.00 O ATOM 531 CB ARG A 34 -14.216 -7.277 -7.938 1.00 0.00 C ATOM 532 CG ARG A 34 -15.293 -8.337 -8.098 1.00 0.00 C ATOM 533 CD ARG A 34 -16.618 -7.879 -7.509 1.00 0.00 C ATOM 534 NE ARG A 34 -17.750 -8.606 -8.075 1.00 0.00 N ATOM 535 CZ ARG A 34 -19.013 -8.386 -7.724 1.00 0.00 C ATOM 536 NH1 ARG A 34 -19.301 -7.465 -6.816 1.00 0.00 N ATOM 537 NH2 ARG A 34 -19.989 -9.089 -8.283 1.00 0.00 N ATOM 0 H ARG A 34 -11.512 -7.149 -6.886 1.00 0.00 H new ATOM 0 HA ARG A 34 -12.933 -8.660 -8.967 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -14.157 -6.987 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -14.507 -6.389 -8.498 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -15.424 -8.567 -9.155 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -14.975 -9.257 -7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -16.602 -8.019 -6.428 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -16.746 -6.812 -7.690 1.00 0.00 H new ATOM 0 HE ARG A 34 -17.562 -9.321 -8.778 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.553 -6.923 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.271 -7.298 -6.549 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -19.770 -9.799 -8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.958 -8.920 -8.013 1.00 0.00 H new ATOM 551 N PHE A 35 -10.949 -6.353 -9.089 1.00 0.00 N ATOM 552 CA PHE A 35 -10.221 -5.357 -9.881 1.00 0.00 C ATOM 553 C PHE A 35 -10.971 -4.025 -9.947 1.00 0.00 C ATOM 554 O PHE A 35 -12.179 -3.994 -10.181 1.00 0.00 O ATOM 555 CB PHE A 35 -9.969 -5.884 -11.296 1.00 0.00 C ATOM 556 CG PHE A 35 -11.207 -5.961 -12.143 1.00 0.00 C ATOM 557 CD1 PHE A 35 -11.764 -4.815 -12.685 1.00 0.00 C ATOM 558 CD2 PHE A 35 -11.813 -7.182 -12.397 1.00 0.00 C ATOM 559 CE1 PHE A 35 -12.903 -4.884 -13.465 1.00 0.00 C ATOM 560 CE2 PHE A 35 -12.952 -7.257 -13.175 1.00 0.00 C ATOM 561 CZ PHE A 35 -13.498 -6.106 -13.710 1.00 0.00 C ATOM 0 H PHE A 35 -10.394 -6.776 -8.346 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.267 -5.179 -9.385 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.242 -5.239 -11.790 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.523 -6.876 -11.230 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -11.303 -3.857 -12.496 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -11.390 -8.085 -11.982 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -13.327 -3.983 -13.883 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -13.415 -8.214 -13.365 1.00 0.00 H new ATOM 0 HZ PHE A 35 -14.388 -6.162 -14.319 1.00 0.00 H new ATOM 571 N SER A 36 -10.244 -2.920 -9.753 1.00 0.00 N ATOM 572 CA SER A 36 -10.856 -1.589 -9.805 1.00 0.00 C ATOM 573 C SER A 36 -10.039 -0.532 -9.052 1.00 0.00 C ATOM 574 O SER A 36 -9.923 0.604 -9.510 1.00 0.00 O ATOM 575 CB SER A 36 -12.273 -1.635 -9.231 1.00 0.00 C ATOM 576 OG SER A 36 -12.615 -0.405 -8.616 1.00 0.00 O ATOM 0 H SER A 36 -9.242 -2.920 -9.561 1.00 0.00 H new ATOM 0 HA SER A 36 -10.884 -1.299 -10.855 1.00 0.00 H new ATOM 0 HB2 SER A 36 -12.984 -1.857 -10.027 1.00 0.00 H new ATOM 0 HB3 SER A 36 -12.347 -2.442 -8.503 1.00 0.00 H new ATOM 0 HG SER A 36 -13.526 -0.460 -8.259 1.00 0.00 H new ATOM 582 N PRO A 37 -9.492 -0.878 -7.874 1.00 0.00 N ATOM 583 CA PRO A 37 -8.718 0.061 -7.047 1.00 0.00 C ATOM 584 C PRO A 37 -7.708 0.901 -7.823 1.00 0.00 C ATOM 585 O PRO A 37 -7.662 0.872 -9.053 1.00 0.00 O ATOM 586 CB PRO A 37 -8.008 -0.859 -6.065 1.00 0.00 C ATOM 587 CG PRO A 37 -8.956 -1.989 -5.884 1.00 0.00 C ATOM 588 CD PRO A 37 -9.606 -2.200 -7.227 1.00 0.00 C ATOM 0 HA PRO A 37 -9.367 0.807 -6.589 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.050 -1.200 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.803 -0.354 -5.121 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.434 -2.888 -5.557 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.700 -1.757 -5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.098 -2.974 -7.802 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -10.646 -2.509 -7.126 1.00 0.00 H new ATOM 596 N ASP A 38 -6.908 1.659 -7.075 1.00 0.00 N ATOM 597 CA ASP A 38 -5.897 2.533 -7.656 1.00 0.00 C ATOM 598 C ASP A 38 -5.243 1.892 -8.870 1.00 0.00 C ATOM 599 O ASP A 38 -4.853 2.582 -9.812 1.00 0.00 O ATOM 600 CB ASP A 38 -4.832 2.874 -6.612 1.00 0.00 C ATOM 601 CG ASP A 38 -4.050 1.655 -6.164 1.00 0.00 C ATOM 602 OD1 ASP A 38 -4.661 0.747 -5.562 1.00 0.00 O ATOM 603 OD2 ASP A 38 -2.828 1.607 -6.416 1.00 0.00 O ATOM 0 H ASP A 38 -6.944 1.683 -6.056 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.393 3.448 -7.980 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.144 3.611 -7.026 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.309 3.334 -5.747 1.00 0.00 H new ATOM 608 N ASP A 39 -5.117 0.573 -8.845 1.00 0.00 N ATOM 609 CA ASP A 39 -4.501 -0.139 -9.952 1.00 0.00 C ATOM 610 C ASP A 39 -3.056 0.304 -10.117 1.00 0.00 C ATOM 611 O ASP A 39 -2.449 0.096 -11.168 1.00 0.00 O ATOM 612 CB ASP A 39 -5.274 0.129 -11.246 1.00 0.00 C ATOM 613 CG ASP A 39 -5.520 -1.130 -12.053 1.00 0.00 C ATOM 614 OD1 ASP A 39 -4.580 -1.937 -12.197 1.00 0.00 O ATOM 615 OD2 ASP A 39 -6.654 -1.306 -12.545 1.00 0.00 O ATOM 0 H ASP A 39 -5.430 -0.020 -8.077 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.525 -1.207 -9.738 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.230 0.593 -11.004 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.719 0.843 -11.855 1.00 0.00 H new ATOM 620 N LYS A 40 -2.514 0.938 -9.079 1.00 0.00 N ATOM 621 CA LYS A 40 -1.144 1.432 -9.133 1.00 0.00 C ATOM 622 C LYS A 40 -0.879 2.022 -10.508 1.00 0.00 C ATOM 623 O LYS A 40 0.238 1.981 -11.021 1.00 0.00 O ATOM 624 CB LYS A 40 -0.148 0.311 -8.843 1.00 0.00 C ATOM 625 CG LYS A 40 -0.611 -0.659 -7.769 1.00 0.00 C ATOM 626 CD LYS A 40 0.305 -0.640 -6.554 1.00 0.00 C ATOM 627 CE LYS A 40 0.785 0.764 -6.225 1.00 0.00 C ATOM 628 NZ LYS A 40 1.207 0.886 -4.803 1.00 0.00 N ATOM 0 H LYS A 40 -2.998 1.119 -8.200 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.016 2.201 -8.371 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.039 -0.243 -9.763 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.801 0.751 -8.537 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.626 -0.404 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.646 -1.667 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.224 -1.053 -5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.165 -1.283 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.620 1.024 -6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.013 1.478 -6.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.072 1.460 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.451 1.344 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.393 -0.060 -4.414 1.00 0.00 H new ATOM 642 N TYR A 41 -1.935 2.563 -11.098 1.00 0.00 N ATOM 643 CA TYR A 41 -1.868 3.163 -12.419 1.00 0.00 C ATOM 644 C TYR A 41 -0.825 4.273 -12.468 1.00 0.00 C ATOM 645 O TYR A 41 0.280 4.075 -12.973 1.00 0.00 O ATOM 646 CB TYR A 41 -3.246 3.706 -12.789 1.00 0.00 C ATOM 647 CG TYR A 41 -4.169 2.664 -13.374 1.00 0.00 C ATOM 648 CD1 TYR A 41 -3.689 1.685 -14.235 1.00 0.00 C ATOM 649 CD2 TYR A 41 -5.520 2.655 -13.056 1.00 0.00 C ATOM 650 CE1 TYR A 41 -4.533 0.728 -14.766 1.00 0.00 C ATOM 651 CE2 TYR A 41 -6.370 1.702 -13.583 1.00 0.00 C ATOM 652 CZ TYR A 41 -5.872 0.741 -14.436 1.00 0.00 C ATOM 653 OH TYR A 41 -6.716 -0.210 -14.961 1.00 0.00 O ATOM 0 H TYR A 41 -2.862 2.597 -10.673 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.568 2.402 -13.139 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -3.710 4.132 -11.900 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.127 4.518 -13.507 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -2.640 1.672 -14.493 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.913 3.405 -12.386 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.146 -0.026 -15.436 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -7.419 1.710 -13.328 1.00 0.00 H new ATOM 0 HH TYR A 41 -6.938 -0.868 -14.270 1.00 0.00 H new ATOM 663 N SER A 42 -1.177 5.439 -11.942 1.00 0.00 N ATOM 664 CA SER A 42 -0.261 6.572 -11.928 1.00 0.00 C ATOM 665 C SER A 42 -1.001 7.874 -11.642 1.00 0.00 C ATOM 666 O SER A 42 -2.099 8.101 -12.150 1.00 0.00 O ATOM 667 CB SER A 42 0.478 6.668 -13.263 1.00 0.00 C ATOM 668 OG SER A 42 0.815 8.011 -13.567 1.00 0.00 O ATOM 0 H SER A 42 -2.087 5.625 -11.521 1.00 0.00 H new ATOM 0 HA SER A 42 0.463 6.412 -11.129 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.384 6.063 -13.225 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.146 6.258 -14.057 1.00 0.00 H new ATOM 0 HG SER A 42 1.288 8.043 -14.425 1.00 0.00 H new ATOM 674 N ARG A 43 -0.391 8.724 -10.822 1.00 0.00 N ATOM 675 CA ARG A 43 -0.987 10.005 -10.461 1.00 0.00 C ATOM 676 C ARG A 43 -1.764 10.596 -11.633 1.00 0.00 C ATOM 677 O ARG A 43 -2.989 10.713 -11.582 1.00 0.00 O ATOM 678 CB ARG A 43 0.097 10.984 -10.009 1.00 0.00 C ATOM 679 CG ARG A 43 -0.444 12.183 -9.248 1.00 0.00 C ATOM 680 CD ARG A 43 0.596 13.285 -9.132 1.00 0.00 C ATOM 681 NE ARG A 43 1.951 12.784 -9.337 1.00 0.00 N ATOM 682 CZ ARG A 43 2.665 12.181 -8.391 1.00 0.00 C ATOM 683 NH1 ARG A 43 2.153 12.009 -7.180 1.00 0.00 N ATOM 684 NH2 ARG A 43 3.890 11.748 -8.655 1.00 0.00 N ATOM 0 H ARG A 43 0.518 8.548 -10.394 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.682 9.835 -9.638 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.811 10.456 -9.377 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.644 11.336 -10.883 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.329 12.568 -9.755 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.758 11.871 -8.252 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.383 14.063 -9.865 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.526 13.747 -8.147 1.00 0.00 H new ATOM 0 HE ARG A 43 2.374 12.903 -10.257 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.210 12.339 -6.973 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.702 11.546 -6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.287 11.877 -9.586 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.435 11.286 -7.927 1.00 0.00 H new ATOM 698 N GLN A 44 -1.046 10.972 -12.686 1.00 0.00 N ATOM 699 CA GLN A 44 -1.672 11.554 -13.868 1.00 0.00 C ATOM 700 C GLN A 44 -0.786 11.381 -15.098 1.00 0.00 C ATOM 701 O GLN A 44 0.438 11.311 -14.989 1.00 0.00 O ATOM 702 CB GLN A 44 -1.958 13.040 -13.638 1.00 0.00 C ATOM 703 CG GLN A 44 -3.102 13.577 -14.483 1.00 0.00 C ATOM 704 CD GLN A 44 -2.657 13.987 -15.873 1.00 0.00 C ATOM 705 OE1 GLN A 44 -3.263 13.596 -16.871 1.00 0.00 O ATOM 706 NE2 GLN A 44 -1.595 14.779 -15.945 1.00 0.00 N ATOM 0 H GLN A 44 -0.032 10.884 -12.745 1.00 0.00 H new ATOM 0 HA GLN A 44 -2.612 11.031 -14.044 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.190 13.198 -12.585 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.057 13.613 -13.855 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.878 12.816 -14.564 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.548 14.435 -13.980 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.124 15.079 -15.092 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.250 15.088 -16.854 1.00 0.00 H new ATOM 715 N ARG A 45 -1.416 11.315 -16.266 1.00 0.00 N ATOM 716 CA ARG A 45 -0.690 11.155 -17.520 1.00 0.00 C ATOM 717 C ARG A 45 -1.128 12.204 -18.536 1.00 0.00 C ATOM 718 O ARG A 45 -0.312 12.975 -19.040 1.00 0.00 O ATOM 719 CB ARG A 45 -0.914 9.753 -18.090 1.00 0.00 C ATOM 720 CG ARG A 45 -0.713 8.642 -17.073 1.00 0.00 C ATOM 721 CD ARG A 45 -0.621 7.282 -17.744 1.00 0.00 C ATOM 722 NE ARG A 45 -1.261 7.276 -19.057 1.00 0.00 N ATOM 723 CZ ARG A 45 -2.566 7.097 -19.238 1.00 0.00 C ATOM 724 NH1 ARG A 45 -3.363 6.909 -18.196 1.00 0.00 N ATOM 725 NH2 ARG A 45 -3.074 7.105 -20.464 1.00 0.00 N ATOM 0 H ARG A 45 -2.429 11.370 -16.370 1.00 0.00 H new ATOM 0 HA ARG A 45 0.372 11.290 -17.316 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.926 9.690 -18.489 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.232 9.597 -18.926 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.197 8.830 -16.503 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.540 8.643 -16.363 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.427 7.000 -17.850 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.091 6.531 -17.108 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.675 7.417 -19.880 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.976 6.901 -17.252 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.364 6.772 -18.338 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.463 7.249 -21.268 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.075 6.968 -20.602 1.00 0.00 H new ATOM 739 N VAL A 46 -2.424 12.227 -18.829 1.00 0.00 N ATOM 740 CA VAL A 46 -2.978 13.181 -19.781 1.00 0.00 C ATOM 741 C VAL A 46 -4.379 13.614 -19.365 1.00 0.00 C ATOM 742 O VAL A 46 -4.703 14.802 -19.381 1.00 0.00 O ATOM 743 CB VAL A 46 -3.038 12.590 -21.202 1.00 0.00 C ATOM 744 CG1 VAL A 46 -3.126 13.699 -22.238 1.00 0.00 C ATOM 745 CG2 VAL A 46 -1.830 11.701 -21.462 1.00 0.00 C ATOM 0 H VAL A 46 -3.111 11.594 -18.419 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.315 14.046 -19.785 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.935 11.977 -21.283 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.167 13.262 -23.236 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.025 14.290 -22.063 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.249 14.341 -22.159 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.889 11.292 -22.471 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.917 12.289 -21.362 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.817 10.885 -20.740 1.00 0.00 H new ATOM 755 N THR A 47 -5.205 12.644 -18.988 1.00 0.00 N ATOM 756 CA THR A 47 -6.571 12.925 -18.565 1.00 0.00 C ATOM 757 C THR A 47 -6.617 13.321 -17.093 1.00 0.00 C ATOM 758 O THR A 47 -5.600 13.693 -16.508 1.00 0.00 O ATOM 759 CB THR A 47 -7.490 11.708 -18.786 1.00 0.00 C ATOM 760 OG1 THR A 47 -7.266 10.698 -17.795 1.00 0.00 O ATOM 761 CG2 THR A 47 -7.257 11.097 -20.158 1.00 0.00 C ATOM 0 H THR A 47 -4.952 11.656 -18.967 1.00 0.00 H new ATOM 0 HA THR A 47 -6.928 13.755 -19.175 1.00 0.00 H new ATOM 0 HB THR A 47 -8.516 12.067 -18.709 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.864 9.939 -17.960 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.917 10.240 -20.291 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.467 11.840 -20.928 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.220 10.773 -20.241 1.00 0.00 H new ATOM 769 N LEU A 48 -7.803 13.239 -16.500 1.00 0.00 N ATOM 770 CA LEU A 48 -7.980 13.589 -15.096 1.00 0.00 C ATOM 771 C LEU A 48 -8.255 12.347 -14.255 1.00 0.00 C ATOM 772 O LEU A 48 -9.169 12.333 -13.430 1.00 0.00 O ATOM 773 CB LEU A 48 -9.125 14.592 -14.939 1.00 0.00 C ATOM 774 CG LEU A 48 -10.486 14.105 -15.440 1.00 0.00 C ATOM 775 CD1 LEU A 48 -11.421 13.842 -14.270 1.00 0.00 C ATOM 776 CD2 LEU A 48 -11.095 15.119 -16.395 1.00 0.00 C ATOM 0 H LEU A 48 -8.655 12.933 -16.970 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.056 14.046 -14.742 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -9.216 14.855 -13.885 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.864 15.505 -15.474 1.00 0.00 H new ATOM 0 HG LEU A 48 -10.341 13.169 -15.980 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.384 13.496 -14.645 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -10.988 13.079 -13.623 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.561 14.762 -13.702 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.063 14.757 -16.742 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.227 16.070 -15.880 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -10.432 15.258 -17.249 1.00 0.00 H new ATOM 788 N LYS A 49 -7.459 11.304 -14.470 1.00 0.00 N ATOM 789 CA LYS A 49 -7.616 10.056 -13.731 1.00 0.00 C ATOM 790 C LYS A 49 -7.310 10.257 -12.250 1.00 0.00 C ATOM 791 O LYS A 49 -6.382 10.980 -11.891 1.00 0.00 O ATOM 792 CB LYS A 49 -6.700 8.976 -14.311 1.00 0.00 C ATOM 793 CG LYS A 49 -7.327 8.195 -15.454 1.00 0.00 C ATOM 794 CD LYS A 49 -6.998 6.714 -15.363 1.00 0.00 C ATOM 795 CE LYS A 49 -5.609 6.417 -15.908 1.00 0.00 C ATOM 796 NZ LYS A 49 -4.588 6.359 -14.825 1.00 0.00 N ATOM 0 H LYS A 49 -6.699 11.298 -15.150 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.653 9.734 -13.828 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.780 9.443 -14.663 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.423 8.282 -13.517 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.408 8.330 -15.438 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.970 8.590 -16.405 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.059 6.390 -14.324 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.739 6.141 -15.920 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.624 5.468 -16.443 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.330 7.185 -16.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.669 6.088 -15.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.507 7.293 -14.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.875 5.656 -14.115 1.00 0.00 H new ATOM 810 N LYS A 50 -8.096 9.610 -11.395 1.00 0.00 N ATOM 811 CA LYS A 50 -7.907 9.717 -9.953 1.00 0.00 C ATOM 812 C LYS A 50 -7.448 8.385 -9.366 1.00 0.00 C ATOM 813 O LYS A 50 -7.801 8.039 -8.239 1.00 0.00 O ATOM 814 CB LYS A 50 -9.204 10.164 -9.278 1.00 0.00 C ATOM 815 CG LYS A 50 -10.214 10.768 -10.240 1.00 0.00 C ATOM 816 CD LYS A 50 -11.401 11.364 -9.501 1.00 0.00 C ATOM 817 CE LYS A 50 -11.096 12.766 -8.997 1.00 0.00 C ATOM 818 NZ LYS A 50 -11.523 13.811 -9.969 1.00 0.00 N ATOM 0 H LYS A 50 -8.869 9.007 -11.676 1.00 0.00 H new ATOM 0 HA LYS A 50 -7.134 10.463 -9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.658 9.308 -8.779 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.968 10.896 -8.505 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.731 11.541 -10.838 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.563 10.001 -10.932 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.266 11.394 -10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.666 10.723 -8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.602 12.927 -8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.026 12.860 -8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.298 14.752 -9.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.022 13.673 -10.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.548 13.739 -10.129 1.00 0.00 H new ATOM 832 N ARG A 51 -6.659 7.646 -10.137 1.00 0.00 N ATOM 833 CA ARG A 51 -6.150 6.353 -9.693 1.00 0.00 C ATOM 834 C ARG A 51 -4.765 6.499 -9.073 1.00 0.00 C ATOM 835 O ARG A 51 -4.162 7.570 -9.124 1.00 0.00 O ATOM 836 CB ARG A 51 -6.097 5.372 -10.866 1.00 0.00 C ATOM 837 CG ARG A 51 -7.395 5.295 -11.652 1.00 0.00 C ATOM 838 CD ARG A 51 -8.312 4.211 -11.107 1.00 0.00 C ATOM 839 NE ARG A 51 -9.172 3.649 -12.143 1.00 0.00 N ATOM 840 CZ ARG A 51 -10.263 4.253 -12.602 1.00 0.00 C ATOM 841 NH1 ARG A 51 -10.624 5.433 -12.117 1.00 0.00 N ATOM 842 NH2 ARG A 51 -10.994 3.677 -13.547 1.00 0.00 N ATOM 0 H ARG A 51 -6.358 7.919 -11.072 1.00 0.00 H new ATOM 0 HA ARG A 51 -6.829 5.964 -8.934 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.291 5.666 -11.539 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.851 4.380 -10.488 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -7.904 6.258 -11.612 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.175 5.094 -12.701 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.711 3.417 -10.665 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.929 4.625 -10.310 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.922 2.742 -12.537 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -10.064 5.879 -11.390 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -11.462 5.895 -12.471 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.719 2.769 -13.922 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.831 4.142 -13.898 1.00 0.00 H new ATOM 856 N PHE A 52 -4.266 5.415 -8.489 1.00 0.00 N ATOM 857 CA PHE A 52 -2.950 5.424 -7.861 1.00 0.00 C ATOM 858 C PHE A 52 -3.029 5.977 -6.440 1.00 0.00 C ATOM 859 O PHE A 52 -2.052 5.932 -5.692 1.00 0.00 O ATOM 860 CB PHE A 52 -1.974 6.259 -8.693 1.00 0.00 C ATOM 861 CG PHE A 52 -0.553 5.776 -8.619 1.00 0.00 C ATOM 862 CD1 PHE A 52 -0.116 4.748 -9.436 1.00 0.00 C ATOM 863 CD2 PHE A 52 0.345 6.351 -7.735 1.00 0.00 C ATOM 864 CE1 PHE A 52 1.189 4.299 -9.375 1.00 0.00 C ATOM 865 CE2 PHE A 52 1.653 5.908 -7.668 1.00 0.00 C ATOM 866 CZ PHE A 52 2.076 4.880 -8.489 1.00 0.00 C ATOM 0 H PHE A 52 -4.752 4.520 -8.437 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.589 4.397 -7.811 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.298 6.251 -9.734 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.015 7.294 -8.355 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.805 4.290 -10.131 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.020 7.154 -7.091 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.515 3.495 -10.019 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.344 6.365 -6.975 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.097 4.532 -8.438 1.00 0.00 H new ATOM 876 N GLY A 53 -4.195 6.500 -6.074 1.00 0.00 N ATOM 877 CA GLY A 53 -4.376 7.054 -4.745 1.00 0.00 C ATOM 878 C GLY A 53 -5.425 6.310 -3.941 1.00 0.00 C ATOM 879 O GLY A 53 -6.432 6.890 -3.537 1.00 0.00 O ATOM 0 H GLY A 53 -5.018 6.550 -6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -3.426 7.025 -4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.663 8.102 -4.828 1.00 0.00 H new ATOM 883 N LEU A 54 -5.186 5.023 -3.707 1.00 0.00 N ATOM 884 CA LEU A 54 -6.117 4.199 -2.943 1.00 0.00 C ATOM 885 C LEU A 54 -7.489 4.160 -3.608 1.00 0.00 C ATOM 886 O LEU A 54 -7.744 4.886 -4.569 1.00 0.00 O ATOM 887 CB LEU A 54 -6.249 4.734 -1.516 1.00 0.00 C ATOM 888 CG LEU A 54 -5.148 5.703 -1.080 1.00 0.00 C ATOM 889 CD1 LEU A 54 -5.270 6.017 0.403 1.00 0.00 C ATOM 890 CD2 LEU A 54 -3.776 5.125 -1.394 1.00 0.00 C ATOM 0 H LEU A 54 -4.356 4.529 -4.035 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.720 3.184 -2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -7.212 5.236 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -6.261 3.889 -0.828 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.265 6.632 -1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.479 6.707 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -6.240 6.473 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -5.178 5.096 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.004 5.827 -1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -3.648 4.182 -0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.691 4.952 -2.467 1.00 0.00 H new ATOM 902 N VAL A 55 -8.371 3.313 -3.084 1.00 0.00 N ATOM 903 CA VAL A 55 -9.720 3.186 -3.623 1.00 0.00 C ATOM 904 C VAL A 55 -10.651 2.471 -2.652 1.00 0.00 C ATOM 905 O VAL A 55 -11.652 3.038 -2.213 1.00 0.00 O ATOM 906 CB VAL A 55 -9.742 2.426 -4.957 1.00 0.00 C ATOM 907 CG1 VAL A 55 -11.179 2.132 -5.360 1.00 0.00 C ATOM 908 CG2 VAL A 55 -9.022 3.214 -6.040 1.00 0.00 C ATOM 0 H VAL A 55 -8.175 2.706 -2.288 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.068 4.206 -3.784 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.215 1.480 -4.832 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.188 1.593 -6.307 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.655 1.523 -4.591 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -11.725 3.069 -5.471 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -9.050 2.656 -6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -9.514 4.177 -6.177 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.985 3.375 -5.745 1.00 0.00 H new ATOM 918 N PRO A 56 -10.334 1.215 -2.292 1.00 0.00 N ATOM 919 CA PRO A 56 -11.137 0.433 -1.364 1.00 0.00 C ATOM 920 C PRO A 56 -11.751 1.323 -0.302 1.00 0.00 C ATOM 921 O PRO A 56 -12.858 1.076 0.177 1.00 0.00 O ATOM 922 CB PRO A 56 -10.115 -0.543 -0.751 1.00 0.00 C ATOM 923 CG PRO A 56 -8.813 -0.250 -1.439 1.00 0.00 C ATOM 924 CD PRO A 56 -9.170 0.451 -2.720 1.00 0.00 C ATOM 0 HA PRO A 56 -11.975 -0.075 -1.841 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -10.031 -0.397 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -10.418 -1.578 -0.909 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -8.175 0.377 -0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -8.261 -1.169 -1.638 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -8.364 1.091 -3.080 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -9.406 -0.248 -3.523 1.00 0.00 H new ATOM 932 N GLY A 57 -11.024 2.376 0.040 1.00 0.00 N ATOM 933 CA GLY A 57 -11.499 3.318 1.019 1.00 0.00 C ATOM 934 C GLY A 57 -11.750 2.684 2.372 1.00 0.00 C ATOM 935 O GLY A 57 -10.994 2.907 3.319 1.00 0.00 O ATOM 0 H GLY A 57 -10.106 2.592 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -10.769 4.120 1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -12.422 3.774 0.660 1.00 0.00 H new ATOM 939 N GLN A 58 -12.811 1.892 2.466 1.00 0.00 N ATOM 940 CA GLN A 58 -13.158 1.223 3.714 1.00 0.00 C ATOM 941 C GLN A 58 -14.372 0.318 3.528 1.00 0.00 C ATOM 942 O GLN A 58 -14.267 -0.885 3.848 1.00 0.00 O ATOM 943 CB GLN A 58 -13.437 2.254 4.809 1.00 0.00 C ATOM 944 CG GLN A 58 -14.612 3.168 4.501 1.00 0.00 C ATOM 945 CD GLN A 58 -15.728 3.043 5.518 1.00 0.00 C ATOM 946 OE1 GLN A 58 -15.958 3.948 6.320 1.00 0.00 O ATOM 947 NE2 GLN A 58 -16.431 1.916 5.490 1.00 0.00 N ATOM 948 OXT GLN A 58 -15.419 0.820 3.067 1.00 0.00 O ATOM 0 H GLN A 58 -13.447 1.697 1.692 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.311 0.606 4.014 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -13.630 1.732 5.747 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.545 2.862 4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.266 4.201 4.471 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.000 2.933 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -16.206 1.192 4.808 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -17.196 1.775 6.150 1.00 0.00 H new