USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ 159:sc= -0.237 (180deg=-0.887) USER MOD Set 1.2: A 57 TYR OH : rot -36:sc= -2.86! USER MOD Single : A 1 MET CE :methyl 142:sc= -2.03 (180deg=-4.08!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 146:sc= -5.06! (180deg=-8.83!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -8.99! C(o=-9!,f=-8.9!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.015 USER MOD Single : A 13 GLN : amide:sc= -0.104 K(o=-0.1,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 33:sc= 0.719 USER MOD Single : A 29 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.8) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -99:sc= 0.819 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot -176:sc= -0.527 USER MOD Single : A 53 GLN : amide:sc= -0.282 K(o=-0.28,f=-2.5!) USER MOD Single : A 55 ASN : amide:sc= -1.41 K(o=-1.4,f=-9.7!) USER MOD Single : A 59 GLN : amide:sc= -0.0586 K(o=-0.059,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.883 7.492 1.169 1.00 0.00 N ATOM 2 CA MET A 1 -4.654 7.609 -0.295 1.00 0.00 C ATOM 3 C MET A 1 -5.481 6.584 -1.065 1.00 0.00 C ATOM 4 O MET A 1 -6.268 5.840 -0.480 1.00 0.00 O ATOM 5 CB MET A 1 -3.162 7.402 -0.573 1.00 0.00 C ATOM 6 CG MET A 1 -2.554 6.235 0.187 1.00 0.00 C ATOM 7 SD MET A 1 -0.770 6.109 -0.038 1.00 0.00 S ATOM 8 CE MET A 1 -0.259 5.591 1.599 1.00 0.00 C ATOM 0 H1 MET A 1 -4.086 7.921 1.680 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.763 7.984 1.423 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.961 6.488 1.429 1.00 0.00 H new ATOM 0 HA MET A 1 -4.965 8.599 -0.629 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.020 7.241 -1.642 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.623 8.313 -0.313 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.775 6.344 1.249 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.024 5.308 -0.143 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.552 4.868 1.515 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.085 6.457 2.164 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.102 5.132 2.115 1.00 0.00 H new ATOM 20 N TYR A 2 -5.300 6.557 -2.381 1.00 0.00 N ATOM 21 CA TYR A 2 -6.032 5.626 -3.234 1.00 0.00 C ATOM 22 C TYR A 2 -5.291 4.297 -3.354 1.00 0.00 C ATOM 23 O TYR A 2 -4.085 4.222 -3.113 1.00 0.00 O ATOM 24 CB TYR A 2 -6.246 6.234 -4.621 1.00 0.00 C ATOM 25 CG TYR A 2 -7.606 6.867 -4.803 1.00 0.00 C ATOM 26 CD1 TYR A 2 -8.150 7.682 -3.817 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.347 6.650 -5.957 1.00 0.00 C ATOM 28 CE1 TYR A 2 -9.395 8.261 -3.978 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.592 7.226 -6.126 1.00 0.00 C ATOM 30 CZ TYR A 2 -10.110 8.031 -5.134 1.00 0.00 C ATOM 31 OH TYR A 2 -11.350 8.606 -5.298 1.00 0.00 O ATOM 0 H TYR A 2 -4.654 7.168 -2.880 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.002 5.437 -2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.478 6.986 -4.801 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.113 5.457 -5.373 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.591 7.866 -2.911 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.944 6.020 -6.736 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.805 8.890 -3.202 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -10.156 7.047 -7.030 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.719 8.345 -6.167 1.00 0.00 H new ATOM 41 N LYS A 3 -6.022 3.253 -3.726 1.00 0.00 N ATOM 42 CA LYS A 3 -5.441 1.924 -3.880 1.00 0.00 C ATOM 43 C LYS A 3 -4.506 1.874 -5.087 1.00 0.00 C ATOM 44 O LYS A 3 -3.533 1.119 -5.099 1.00 0.00 O ATOM 45 CB LYS A 3 -6.549 0.879 -4.031 1.00 0.00 C ATOM 46 CG LYS A 3 -6.036 -0.535 -4.261 1.00 0.00 C ATOM 47 CD LYS A 3 -6.771 -1.213 -5.409 1.00 0.00 C ATOM 48 CE LYS A 3 -6.918 -2.707 -5.171 1.00 0.00 C ATOM 49 NZ LYS A 3 -5.600 -3.400 -5.150 1.00 0.00 N ATOM 0 H LYS A 3 -7.021 3.301 -3.927 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.859 1.701 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.169 0.889 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.191 1.162 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.968 -0.505 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.160 -1.121 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.757 -0.764 -5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.230 -1.043 -6.340 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.431 -2.875 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.543 -3.139 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.633 -4.188 -4.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.386 -3.769 -6.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.859 -2.728 -4.865 1.00 0.00 H new ATOM 63 N LYS A 4 -4.807 2.681 -6.097 1.00 0.00 N ATOM 64 CA LYS A 4 -3.995 2.726 -7.308 1.00 0.00 C ATOM 65 C LYS A 4 -2.577 3.195 -6.998 1.00 0.00 C ATOM 66 O LYS A 4 -1.605 2.665 -7.537 1.00 0.00 O ATOM 67 CB LYS A 4 -4.636 3.655 -8.341 1.00 0.00 C ATOM 68 CG LYS A 4 -4.147 3.417 -9.760 1.00 0.00 C ATOM 69 CD LYS A 4 -5.279 3.539 -10.769 1.00 0.00 C ATOM 70 CE LYS A 4 -4.776 4.050 -12.109 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.945 5.524 -12.241 1.00 0.00 N ATOM 0 H LYS A 4 -5.607 3.313 -6.102 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.942 1.717 -7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.718 3.525 -8.312 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.431 4.689 -8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.364 4.136 -10.001 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.701 2.425 -9.830 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.754 2.567 -10.904 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.041 4.216 -10.383 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.723 3.794 -12.223 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.315 3.549 -12.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.590 5.832 -13.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.953 5.767 -12.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.410 6.003 -11.489 1.00 0.00 H new ATOM 85 N ASP A 5 -2.465 4.194 -6.128 1.00 0.00 N ATOM 86 CA ASP A 5 -1.165 4.736 -5.747 1.00 0.00 C ATOM 87 C ASP A 5 -0.301 3.670 -5.080 1.00 0.00 C ATOM 88 O ASP A 5 0.870 3.503 -5.421 1.00 0.00 O ATOM 89 CB ASP A 5 -1.343 5.927 -4.806 1.00 0.00 C ATOM 90 CG ASP A 5 -0.195 6.914 -4.897 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.306 7.140 -6.019 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.204 7.459 -3.847 1.00 0.00 O ATOM 0 H ASP A 5 -3.259 4.645 -5.673 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.660 5.069 -6.654 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.277 6.437 -5.043 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.428 5.567 -3.781 1.00 0.00 H new ATOM 97 N VAL A 6 -0.885 2.953 -4.126 1.00 0.00 N ATOM 98 CA VAL A 6 -0.180 1.909 -3.407 1.00 0.00 C ATOM 99 C VAL A 6 0.371 0.854 -4.361 1.00 0.00 C ATOM 100 O VAL A 6 1.510 0.409 -4.219 1.00 0.00 O ATOM 101 CB VAL A 6 -1.103 1.227 -2.382 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.278 0.506 -1.343 1.00 0.00 C ATOM 103 CG2 VAL A 6 -2.030 2.237 -1.716 1.00 0.00 C ATOM 0 H VAL A 6 -1.854 3.081 -3.834 1.00 0.00 H new ATOM 0 HA VAL A 6 0.651 2.385 -2.886 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.723 0.503 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.940 0.026 -0.622 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.339 -0.250 -1.829 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.363 1.221 -0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.670 1.725 -0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.436 2.991 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.648 2.718 -2.474 1.00 0.00 H new ATOM 113 N ILE A 7 -0.443 0.460 -5.333 1.00 0.00 N ATOM 114 CA ILE A 7 -0.036 -0.542 -6.311 1.00 0.00 C ATOM 115 C ILE A 7 1.012 0.018 -7.269 1.00 0.00 C ATOM 116 O ILE A 7 1.918 -0.694 -7.700 1.00 0.00 O ATOM 117 CB ILE A 7 -1.246 -1.054 -7.123 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.271 -1.707 -6.192 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.795 -2.038 -8.194 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.483 -2.252 -6.914 1.00 0.00 C ATOM 0 H ILE A 7 -1.389 0.819 -5.465 1.00 0.00 H new ATOM 0 HA ILE A 7 0.397 -1.374 -5.755 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.716 -0.204 -7.617 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.789 -2.518 -5.646 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.597 -0.975 -5.453 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.662 -2.387 -8.755 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.099 -1.544 -8.872 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.301 -2.888 -7.723 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.166 -2.700 -6.192 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.989 -1.441 -7.438 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.169 -3.008 -7.633 1.00 0.00 H new ATOM 132 N ASP A 8 0.883 1.300 -7.596 1.00 0.00 N ATOM 133 CA ASP A 8 1.819 1.955 -8.498 1.00 0.00 C ATOM 134 C ASP A 8 3.128 2.264 -7.780 1.00 0.00 C ATOM 135 O ASP A 8 4.176 2.409 -8.409 1.00 0.00 O ATOM 136 CB ASP A 8 1.207 3.244 -9.055 1.00 0.00 C ATOM 137 CG ASP A 8 0.995 3.180 -10.555 1.00 0.00 C ATOM 138 OD1 ASP A 8 0.332 2.231 -11.021 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.492 4.082 -11.263 1.00 0.00 O ATOM 0 H ASP A 8 0.139 1.905 -7.249 1.00 0.00 H new ATOM 0 HA ASP A 8 2.029 1.278 -9.326 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.253 3.432 -8.563 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.859 4.085 -8.818 1.00 0.00 H new ATOM 144 N HIS A 9 3.060 2.360 -6.455 1.00 0.00 N ATOM 145 CA HIS A 9 4.237 2.646 -5.651 1.00 0.00 C ATOM 146 C HIS A 9 5.017 1.368 -5.360 1.00 0.00 C ATOM 147 O HIS A 9 6.232 1.400 -5.171 1.00 0.00 O ATOM 148 CB HIS A 9 3.831 3.329 -4.341 1.00 0.00 C ATOM 149 CG HIS A 9 4.959 3.490 -3.365 1.00 0.00 C ATOM 150 ND1 HIS A 9 5.419 4.719 -2.942 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.717 2.566 -2.727 1.00 0.00 C ATOM 152 CE1 HIS A 9 6.412 4.545 -2.087 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.611 3.248 -1.940 1.00 0.00 N ATOM 0 H HIS A 9 2.200 2.243 -5.918 1.00 0.00 H new ATOM 0 HA HIS A 9 4.882 3.320 -6.215 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.417 4.311 -4.568 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.037 2.749 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.633 1.493 -2.820 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.966 5.330 -1.593 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.316 2.822 -1.338 1.00 0.00 H new ATOM 162 N PHE A 10 4.309 0.242 -5.320 1.00 0.00 N ATOM 163 CA PHE A 10 4.936 -1.042 -5.045 1.00 0.00 C ATOM 164 C PHE A 10 5.323 -1.749 -6.341 1.00 0.00 C ATOM 165 O PHE A 10 6.449 -2.226 -6.488 1.00 0.00 O ATOM 166 CB PHE A 10 3.999 -1.931 -4.227 1.00 0.00 C ATOM 167 CG PHE A 10 3.930 -1.549 -2.776 1.00 0.00 C ATOM 168 CD1 PHE A 10 3.732 -0.230 -2.403 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.066 -2.508 -1.786 1.00 0.00 C ATOM 170 CE1 PHE A 10 3.668 0.126 -1.070 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.003 -2.158 -0.450 1.00 0.00 C ATOM 172 CZ PHE A 10 3.804 -0.839 -0.092 1.00 0.00 C ATOM 0 H PHE A 10 3.302 0.196 -5.475 1.00 0.00 H new ATOM 0 HA PHE A 10 5.842 -0.856 -4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.998 -1.883 -4.656 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.330 -2.966 -4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.626 0.529 -3.164 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.223 -3.541 -2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.512 1.158 -0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.109 -2.915 0.313 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.755 -0.563 0.951 1.00 0.00 H new ATOM 182 N GLY A 11 4.380 -1.816 -7.276 1.00 0.00 N ATOM 183 CA GLY A 11 4.640 -2.467 -8.546 1.00 0.00 C ATOM 184 C GLY A 11 3.908 -3.788 -8.679 1.00 0.00 C ATOM 185 O GLY A 11 3.580 -4.214 -9.787 1.00 0.00 O ATOM 0 H GLY A 11 3.441 -1.431 -7.176 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.340 -1.805 -9.359 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.712 -2.636 -8.652 1.00 0.00 H new ATOM 189 N THR A 12 3.654 -4.439 -7.548 1.00 0.00 N ATOM 190 CA THR A 12 2.957 -5.719 -7.543 1.00 0.00 C ATOM 191 C THR A 12 1.974 -5.800 -6.380 1.00 0.00 C ATOM 192 O THR A 12 2.066 -5.031 -5.421 1.00 0.00 O ATOM 193 CB THR A 12 3.962 -6.870 -7.456 1.00 0.00 C ATOM 194 OG1 THR A 12 5.078 -6.503 -6.667 1.00 0.00 O ATOM 195 CG2 THR A 12 4.480 -7.314 -8.806 1.00 0.00 C ATOM 0 H THR A 12 3.921 -4.101 -6.624 1.00 0.00 H new ATOM 0 HA THR A 12 2.397 -5.802 -8.475 1.00 0.00 H new ATOM 0 HB THR A 12 3.415 -7.698 -7.004 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.708 -7.253 -6.622 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.188 -8.132 -8.673 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.647 -7.652 -9.422 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.979 -6.479 -9.297 1.00 0.00 H new ATOM 203 N GLN A 13 1.034 -6.734 -6.467 1.00 0.00 N ATOM 204 CA GLN A 13 0.034 -6.916 -5.421 1.00 0.00 C ATOM 205 C GLN A 13 0.625 -7.662 -4.229 1.00 0.00 C ATOM 206 O GLN A 13 0.536 -7.203 -3.089 1.00 0.00 O ATOM 207 CB GLN A 13 -1.176 -7.677 -5.969 1.00 0.00 C ATOM 208 CG GLN A 13 -2.375 -6.787 -6.253 1.00 0.00 C ATOM 209 CD GLN A 13 -3.433 -7.485 -7.087 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.183 -8.538 -7.672 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.623 -6.898 -7.143 1.00 0.00 N ATOM 0 H GLN A 13 0.943 -7.378 -7.253 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.289 -5.931 -5.085 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.888 -8.189 -6.887 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.466 -8.446 -5.253 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.815 -6.464 -5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.042 -5.889 -6.773 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.785 -6.025 -6.641 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.375 -7.320 -7.688 1.00 0.00 H new ATOM 220 N ARG A 14 1.231 -8.816 -4.499 1.00 0.00 N ATOM 221 CA ARG A 14 1.839 -9.629 -3.450 1.00 0.00 C ATOM 222 C ARG A 14 2.780 -8.794 -2.585 1.00 0.00 C ATOM 223 O ARG A 14 2.948 -9.063 -1.397 1.00 0.00 O ATOM 224 CB ARG A 14 2.599 -10.807 -4.065 1.00 0.00 C ATOM 225 CG ARG A 14 2.255 -12.148 -3.438 1.00 0.00 C ATOM 226 CD ARG A 14 3.438 -13.101 -3.473 1.00 0.00 C ATOM 227 NE ARG A 14 3.341 -14.056 -4.573 1.00 0.00 N ATOM 228 CZ ARG A 14 4.281 -14.955 -4.861 1.00 0.00 C ATOM 229 NH1 ARG A 14 5.388 -15.023 -4.133 1.00 0.00 N ATOM 230 NH2 ARG A 14 4.112 -15.787 -5.879 1.00 0.00 N ATOM 0 H ARG A 14 1.314 -9.209 -5.437 1.00 0.00 H new ATOM 0 HA ARG A 14 1.040 -10.012 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.384 -10.849 -5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.670 -10.631 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.939 -11.997 -2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.413 -12.593 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.361 -12.529 -3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.496 -13.641 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 14 2.504 -14.034 -5.155 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.522 -14.385 -3.349 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.105 -15.713 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.262 -15.739 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.831 -16.475 -6.100 1.00 0.00 H new ATOM 244 N ALA A 15 3.387 -7.779 -3.191 1.00 0.00 N ATOM 245 CA ALA A 15 4.309 -6.904 -2.477 1.00 0.00 C ATOM 246 C ALA A 15 3.583 -6.117 -1.391 1.00 0.00 C ATOM 247 O ALA A 15 4.035 -6.054 -0.247 1.00 0.00 O ATOM 248 CB ALA A 15 4.996 -5.956 -3.448 1.00 0.00 C ATOM 0 H ALA A 15 3.257 -7.542 -4.175 1.00 0.00 H new ATOM 0 HA ALA A 15 5.066 -7.525 -1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.681 -5.309 -2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.553 -6.532 -4.187 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.247 -5.347 -3.953 1.00 0.00 H new ATOM 254 N VAL A 16 2.455 -5.519 -1.758 1.00 0.00 N ATOM 255 CA VAL A 16 1.663 -4.735 -0.819 1.00 0.00 C ATOM 256 C VAL A 16 1.199 -5.596 0.351 1.00 0.00 C ATOM 257 O VAL A 16 1.085 -5.117 1.480 1.00 0.00 O ATOM 258 CB VAL A 16 0.426 -4.093 -1.487 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.179 -2.714 -0.909 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.583 -4.009 -3.001 1.00 0.00 C ATOM 0 H VAL A 16 2.068 -5.563 -2.701 1.00 0.00 H new ATOM 0 HA VAL A 16 2.314 -3.938 -0.460 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.433 -4.731 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.695 -2.270 -1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.004 -2.795 0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.050 -2.083 -1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.307 -3.552 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.456 -3.404 -3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.712 -5.011 -3.410 1.00 0.00 H new ATOM 270 N ALA A 17 0.930 -6.866 0.071 1.00 0.00 N ATOM 271 CA ALA A 17 0.474 -7.794 1.099 1.00 0.00 C ATOM 272 C ALA A 17 1.635 -8.267 1.969 1.00 0.00 C ATOM 273 O ALA A 17 1.445 -8.620 3.133 1.00 0.00 O ATOM 274 CB ALA A 17 -0.227 -8.983 0.457 1.00 0.00 C ATOM 0 H ALA A 17 1.020 -7.276 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.233 -7.269 1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.563 -9.670 1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.086 -8.633 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.466 -9.499 -0.208 1.00 0.00 H new ATOM 280 N LYS A 18 2.836 -8.273 1.400 1.00 0.00 N ATOM 281 CA LYS A 18 4.024 -8.704 2.127 1.00 0.00 C ATOM 282 C LYS A 18 4.558 -7.585 3.017 1.00 0.00 C ATOM 283 O LYS A 18 5.170 -7.842 4.053 1.00 0.00 O ATOM 284 CB LYS A 18 5.109 -9.156 1.150 1.00 0.00 C ATOM 285 CG LYS A 18 6.311 -9.795 1.827 1.00 0.00 C ATOM 286 CD LYS A 18 7.181 -10.542 0.829 1.00 0.00 C ATOM 287 CE LYS A 18 6.548 -11.861 0.418 1.00 0.00 C ATOM 288 NZ LYS A 18 7.025 -12.314 -0.919 1.00 0.00 N ATOM 0 H LYS A 18 3.012 -7.984 0.438 1.00 0.00 H new ATOM 0 HA LYS A 18 3.743 -9.544 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.678 -9.868 0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.444 -8.297 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.903 -9.025 2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.971 -10.483 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.339 -9.922 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.162 -10.728 1.267 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.779 -12.622 1.163 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.464 -11.753 0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.570 -13.217 -1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.782 -11.600 -1.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.057 -12.442 -0.894 1.00 0.00 H new ATOM 302 N ALA A 19 4.324 -6.343 2.606 1.00 0.00 N ATOM 303 CA ALA A 19 4.784 -5.186 3.366 1.00 0.00 C ATOM 304 C ALA A 19 4.005 -5.037 4.669 1.00 0.00 C ATOM 305 O ALA A 19 4.593 -4.913 5.744 1.00 0.00 O ATOM 306 CB ALA A 19 4.662 -3.923 2.529 1.00 0.00 C ATOM 0 H ALA A 19 3.818 -6.112 1.751 1.00 0.00 H new ATOM 0 HA ALA A 19 5.833 -5.343 3.618 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.009 -3.067 3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.270 -4.022 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.620 -3.772 2.248 1.00 0.00 H new ATOM 312 N LEU A 20 2.680 -5.043 4.567 1.00 0.00 N ATOM 313 CA LEU A 20 1.823 -4.905 5.739 1.00 0.00 C ATOM 314 C LEU A 20 1.696 -6.230 6.484 1.00 0.00 C ATOM 315 O LEU A 20 1.594 -6.255 7.711 1.00 0.00 O ATOM 316 CB LEU A 20 0.438 -4.404 5.327 1.00 0.00 C ATOM 317 CG LEU A 20 0.438 -3.159 4.440 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.905 -3.001 3.743 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.762 -1.920 5.261 1.00 0.00 C ATOM 0 H LEU A 20 2.177 -5.142 3.685 1.00 0.00 H new ATOM 0 HA LEU A 20 2.282 -4.177 6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.080 -5.206 4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.137 -4.190 6.228 1.00 0.00 H new ATOM 0 HG LEU A 20 1.209 -3.279 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.887 -2.110 3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.099 -3.877 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.693 -2.903 4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.758 -1.043 4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.014 -1.797 6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.747 -2.031 5.714 1.00 0.00 H new ATOM 331 N GLY A 21 1.705 -7.326 5.737 1.00 0.00 N ATOM 332 CA GLY A 21 1.590 -8.639 6.343 1.00 0.00 C ATOM 333 C GLY A 21 0.258 -9.302 6.049 1.00 0.00 C ATOM 334 O GLY A 21 -0.195 -10.163 6.804 1.00 0.00 O ATOM 0 H GLY A 21 1.790 -7.330 4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.397 -9.275 5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.717 -8.550 7.422 1.00 0.00 H new ATOM 338 N ILE A 22 -0.371 -8.900 4.949 1.00 0.00 N ATOM 339 CA ILE A 22 -1.657 -9.460 4.555 1.00 0.00 C ATOM 340 C ILE A 22 -1.529 -10.282 3.278 1.00 0.00 C ATOM 341 O ILE A 22 -0.432 -10.451 2.746 1.00 0.00 O ATOM 342 CB ILE A 22 -2.709 -8.354 4.340 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.239 -7.371 3.266 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.989 -7.626 5.646 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.225 -6.257 2.992 1.00 0.00 C ATOM 0 H ILE A 22 -0.010 -8.188 4.315 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.984 -10.107 5.369 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.635 -8.818 4.000 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.288 -6.936 3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.054 -7.917 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.734 -6.848 5.477 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.365 -8.334 6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.069 -7.173 6.014 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.825 -5.599 2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.170 -6.682 2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.392 -5.686 3.905 1.00 0.00 H new ATOM 357 N SER A 23 -2.654 -10.793 2.791 1.00 0.00 N ATOM 358 CA SER A 23 -2.664 -11.598 1.575 1.00 0.00 C ATOM 359 C SER A 23 -2.991 -10.737 0.358 1.00 0.00 C ATOM 360 O SER A 23 -3.574 -9.660 0.486 1.00 0.00 O ATOM 361 CB SER A 23 -3.681 -12.735 1.699 1.00 0.00 C ATOM 362 OG SER A 23 -4.970 -12.235 2.006 1.00 0.00 O ATOM 0 H SER A 23 -3.571 -10.664 3.219 1.00 0.00 H new ATOM 0 HA SER A 23 -1.670 -12.024 1.441 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.718 -13.297 0.766 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.362 -13.429 2.477 1.00 0.00 H new ATOM 0 HG SER A 23 -5.602 -12.981 2.078 1.00 0.00 H new ATOM 368 N ASP A 24 -2.615 -11.220 -0.822 1.00 0.00 N ATOM 369 CA ASP A 24 -2.868 -10.493 -2.061 1.00 0.00 C ATOM 370 C ASP A 24 -4.360 -10.228 -2.244 1.00 0.00 C ATOM 371 O ASP A 24 -4.754 -9.232 -2.851 1.00 0.00 O ATOM 372 CB ASP A 24 -2.328 -11.280 -3.258 1.00 0.00 C ATOM 373 CG ASP A 24 -2.750 -12.735 -3.232 1.00 0.00 C ATOM 374 OD1 ASP A 24 -2.152 -13.513 -2.461 1.00 0.00 O ATOM 375 OD2 ASP A 24 -3.681 -13.097 -3.984 1.00 0.00 O ATOM 0 H ASP A 24 -2.134 -12.111 -0.946 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.352 -9.535 -2.001 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.680 -10.819 -4.181 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.240 -11.221 -3.267 1.00 0.00 H new ATOM 380 N ALA A 25 -5.185 -11.126 -1.713 1.00 0.00 N ATOM 381 CA ALA A 25 -6.633 -10.987 -1.818 1.00 0.00 C ATOM 382 C ALA A 25 -7.118 -9.727 -1.110 1.00 0.00 C ATOM 383 O ALA A 25 -7.949 -8.989 -1.636 1.00 0.00 O ATOM 384 CB ALA A 25 -7.321 -12.216 -1.243 1.00 0.00 C ATOM 0 H ALA A 25 -4.876 -11.956 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.890 -10.899 -2.874 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.402 -12.101 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.006 -13.101 -1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.048 -12.328 -0.194 1.00 0.00 H new ATOM 390 N ALA A 26 -6.592 -9.488 0.088 1.00 0.00 N ATOM 391 CA ALA A 26 -6.972 -8.316 0.868 1.00 0.00 C ATOM 392 C ALA A 26 -6.666 -7.030 0.110 1.00 0.00 C ATOM 393 O ALA A 26 -7.488 -6.113 0.065 1.00 0.00 O ATOM 394 CB ALA A 26 -6.256 -8.323 2.211 1.00 0.00 C ATOM 0 H ALA A 26 -5.903 -10.090 0.539 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.047 -8.357 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.548 -7.443 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.528 -9.222 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.178 -8.309 2.049 1.00 0.00 H new ATOM 400 N VAL A 27 -5.481 -6.967 -0.486 1.00 0.00 N ATOM 401 CA VAL A 27 -5.067 -5.793 -1.244 1.00 0.00 C ATOM 402 C VAL A 27 -5.997 -5.547 -2.428 1.00 0.00 C ATOM 403 O VAL A 27 -6.359 -4.408 -2.719 1.00 0.00 O ATOM 404 CB VAL A 27 -3.619 -5.940 -1.756 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.190 -4.700 -2.529 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.671 -6.207 -0.596 1.00 0.00 C ATOM 0 H VAL A 27 -4.789 -7.716 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.119 -4.941 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.580 -6.791 -2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.166 -4.826 -2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.852 -4.557 -3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.245 -3.828 -1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.654 -6.308 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.716 -5.377 0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.964 -7.128 -0.091 1.00 0.00 H new ATOM 416 N SER A 28 -6.382 -6.623 -3.107 1.00 0.00 N ATOM 417 CA SER A 28 -7.270 -6.520 -4.259 1.00 0.00 C ATOM 418 C SER A 28 -8.663 -6.065 -3.832 1.00 0.00 C ATOM 419 O SER A 28 -9.379 -5.423 -4.601 1.00 0.00 O ATOM 420 CB SER A 28 -7.359 -7.864 -4.985 1.00 0.00 C ATOM 421 OG SER A 28 -7.419 -8.939 -4.062 1.00 0.00 O ATOM 0 H SER A 28 -6.093 -7.575 -2.880 1.00 0.00 H new ATOM 0 HA SER A 28 -6.856 -5.776 -4.940 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.243 -7.879 -5.623 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.494 -7.987 -5.636 1.00 0.00 H new ATOM 0 HG SER A 28 -7.898 -8.652 -3.256 1.00 0.00 H new ATOM 427 N GLN A 29 -9.040 -6.402 -2.603 1.00 0.00 N ATOM 428 CA GLN A 29 -10.340 -6.028 -2.073 1.00 0.00 C ATOM 429 C GLN A 29 -10.420 -4.526 -1.811 1.00 0.00 C ATOM 430 O GLN A 29 -11.510 -3.958 -1.734 1.00 0.00 O ATOM 431 CB GLN A 29 -10.630 -6.800 -0.784 1.00 0.00 C ATOM 432 CG GLN A 29 -11.540 -8.005 -0.989 1.00 0.00 C ATOM 433 CD GLN A 29 -11.100 -9.207 -0.175 1.00 0.00 C ATOM 434 OE1 GLN A 29 -10.390 -9.071 0.822 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.520 -10.393 -0.597 1.00 0.00 N ATOM 0 H GLN A 29 -8.459 -6.935 -1.956 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.091 -6.283 -2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.688 -7.136 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.090 -6.126 -0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.560 -7.737 -0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.554 -8.271 -2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.107 -10.460 -1.428 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.256 -11.238 -0.090 1.00 0.00 H new ATOM 444 N TRP A 30 -9.266 -3.885 -1.672 1.00 0.00 N ATOM 445 CA TRP A 30 -9.211 -2.449 -1.418 1.00 0.00 C ATOM 446 C TRP A 30 -10.030 -1.676 -2.440 1.00 0.00 C ATOM 447 O TRP A 30 -10.010 -1.979 -3.632 1.00 0.00 O ATOM 448 CB TRP A 30 -7.760 -1.960 -1.451 1.00 0.00 C ATOM 449 CG TRP A 30 -6.980 -2.306 -0.219 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.475 -2.759 0.971 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.559 -2.224 -0.055 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.449 -2.964 1.862 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.263 -2.643 1.255 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.508 -1.837 -0.893 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.960 -2.687 1.747 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.217 -1.880 -0.402 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.953 -2.303 0.906 1.00 0.00 C ATOM 0 H TRP A 30 -8.354 -4.337 -1.731 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.634 -2.271 -0.429 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.261 -2.390 -2.319 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.753 -0.878 -1.583 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.520 -2.931 1.181 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.553 -3.300 2.819 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.702 -1.511 -1.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.753 -3.013 2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.397 -1.582 -1.039 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.932 -2.326 1.258 1.00 0.00 H new ATOM 468 N LYS A 31 -10.770 -0.676 -1.965 1.00 0.00 N ATOM 469 CA LYS A 31 -11.600 0.142 -2.835 1.00 0.00 C ATOM 470 C LYS A 31 -10.850 1.390 -3.291 1.00 0.00 C ATOM 471 O LYS A 31 -9.638 1.485 -3.128 1.00 0.00 O ATOM 472 CB LYS A 31 -12.890 0.538 -2.110 1.00 0.00 C ATOM 473 CG LYS A 31 -12.670 1.459 -0.921 1.00 0.00 C ATOM 474 CD LYS A 31 -13.590 1.116 0.234 1.00 0.00 C ATOM 475 CE LYS A 31 -13.130 1.763 1.530 1.00 0.00 C ATOM 476 NZ LYS A 31 -13.490 0.940 2.719 1.00 0.00 N ATOM 0 H LYS A 31 -10.809 -0.415 -0.980 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.852 -0.445 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.558 1.028 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.395 -0.365 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.633 1.388 -0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.838 2.492 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.603 1.445 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.627 0.034 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.050 1.906 1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.580 2.751 1.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.159 1.415 3.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.523 0.824 2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.040 0.006 2.644 1.00 0.00 H new ATOM 490 N GLU A 32 -11.580 2.346 -3.865 1.00 0.00 N ATOM 491 CA GLU A 32 -10.980 3.586 -4.344 1.00 0.00 C ATOM 492 C GLU A 32 -10.080 4.214 -3.277 1.00 0.00 C ATOM 493 O GLU A 32 -9.126 4.917 -3.593 1.00 0.00 O ATOM 494 CB GLU A 32 -12.070 4.577 -4.764 1.00 0.00 C ATOM 495 CG GLU A 32 -12.150 4.788 -6.267 1.00 0.00 C ATOM 496 CD GLU A 32 -13.560 4.631 -6.799 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.510 5.011 -6.083 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.720 4.129 -7.933 1.00 0.00 O ATOM 0 H GLU A 32 -12.588 2.283 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.363 3.347 -5.210 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.034 4.219 -4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.885 5.536 -4.280 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.781 5.784 -6.511 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.495 4.074 -6.767 1.00 0.00 H new ATOM 505 N VAL A 33 -10.400 3.951 -2.013 1.00 0.00 N ATOM 506 CA VAL A 33 -9.628 4.487 -0.901 1.00 0.00 C ATOM 507 C VAL A 33 -9.224 3.376 0.063 1.00 0.00 C ATOM 508 O VAL A 33 -10.070 2.693 0.630 1.00 0.00 O ATOM 509 CB VAL A 33 -10.410 5.561 -0.129 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.511 6.289 0.850 1.00 0.00 C ATOM 511 CG2 VAL A 33 -11.060 6.543 -1.092 1.00 0.00 C ATOM 0 H VAL A 33 -11.190 3.369 -1.735 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.736 4.945 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 33 -11.195 5.064 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -10.089 7.044 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -9.098 5.576 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.698 6.771 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.609 7.296 -0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -10.290 7.029 -1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.747 6.009 -1.748 1.00 0.00 H new ATOM 521 N ILE A 34 -7.919 3.200 0.243 1.00 0.00 N ATOM 522 CA ILE A 34 -7.406 2.168 1.140 1.00 0.00 C ATOM 523 C ILE A 34 -7.892 2.383 2.569 1.00 0.00 C ATOM 524 O ILE A 34 -8.235 3.501 2.956 1.00 0.00 O ATOM 525 CB ILE A 34 -5.865 2.123 1.139 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.287 3.538 1.201 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.356 1.393 -0.093 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.861 3.584 1.703 1.00 0.00 C ATOM 0 H ILE A 34 -7.199 3.756 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.788 1.218 0.766 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.535 1.578 2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.329 3.983 0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.913 4.150 1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.266 1.370 -0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.740 0.373 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.696 1.912 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.515 4.617 1.721 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.816 3.168 2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.223 2.999 1.040 1.00 0.00 H new ATOM 540 N PRO A 35 -7.930 1.308 3.378 1.00 0.00 N ATOM 541 CA PRO A 35 -8.378 1.383 4.772 1.00 0.00 C ATOM 542 C PRO A 35 -7.629 2.451 5.564 1.00 0.00 C ATOM 543 O PRO A 35 -6.758 3.138 5.029 1.00 0.00 O ATOM 544 CB PRO A 35 -8.063 -0.010 5.324 1.00 0.00 C ATOM 545 CG PRO A 35 -8.059 -0.898 4.128 1.00 0.00 C ATOM 546 CD PRO A 35 -7.540 -0.061 2.994 1.00 0.00 C ATOM 0 HA PRO A 35 -9.430 1.657 4.847 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.099 -0.026 5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.812 -0.327 6.050 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.426 -1.770 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.062 -1.268 3.913 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.460 -0.156 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.983 -0.354 2.042 1.00 0.00 H new ATOM 554 N GLU A 36 -7.974 2.583 6.840 1.00 0.00 N ATOM 555 CA GLU A 36 -7.335 3.568 7.706 1.00 0.00 C ATOM 556 C GLU A 36 -5.999 3.046 8.229 1.00 0.00 C ATOM 557 O GLU A 36 -4.971 3.714 8.110 1.00 0.00 O ATOM 558 CB GLU A 36 -8.254 3.918 8.879 1.00 0.00 C ATOM 559 CG GLU A 36 -7.641 4.903 9.864 1.00 0.00 C ATOM 560 CD GLU A 36 -8.587 5.261 10.994 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.793 4.414 11.887 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.122 6.390 10.985 1.00 0.00 O ATOM 0 H GLU A 36 -8.692 2.021 7.298 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.149 4.467 7.118 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.182 4.337 8.490 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.516 3.003 9.410 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.729 4.475 10.280 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.354 5.811 9.334 1.00 0.00 H new ATOM 569 N LYS A 37 -6.023 1.852 8.810 1.00 0.00 N ATOM 570 CA LYS A 37 -4.812 1.243 9.352 1.00 0.00 C ATOM 571 C LYS A 37 -3.829 0.888 8.243 1.00 0.00 C ATOM 572 O LYS A 37 -2.634 0.723 8.493 1.00 0.00 O ATOM 573 CB LYS A 37 -5.162 -0.007 10.162 1.00 0.00 C ATOM 574 CG LYS A 37 -6.231 0.229 11.217 1.00 0.00 C ATOM 575 CD LYS A 37 -6.682 -1.075 11.854 1.00 0.00 C ATOM 576 CE LYS A 37 -5.718 -1.527 12.939 1.00 0.00 C ATOM 577 NZ LYS A 37 -6.251 -2.687 13.708 1.00 0.00 N ATOM 0 H LYS A 37 -6.865 1.287 8.918 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.336 1.972 10.008 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.502 -0.787 9.481 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.260 -0.379 10.648 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.843 0.896 11.987 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.087 0.729 10.764 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.677 -0.948 12.280 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.759 -1.848 11.089 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.764 -1.799 12.487 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.524 -0.698 13.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.564 -2.965 14.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.149 -2.421 14.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.413 -3.486 13.063 1.00 0.00 H new ATOM 591 N ASP A 38 -4.328 0.778 7.017 1.00 0.00 N ATOM 592 CA ASP A 38 -3.479 0.452 5.881 1.00 0.00 C ATOM 593 C ASP A 38 -2.734 1.694 5.412 1.00 0.00 C ATOM 594 O ASP A 38 -1.517 1.670 5.228 1.00 0.00 O ATOM 595 CB ASP A 38 -4.313 -0.124 4.735 1.00 0.00 C ATOM 596 CG ASP A 38 -5.044 -1.391 5.135 1.00 0.00 C ATOM 597 OD1 ASP A 38 -5.436 -1.503 6.315 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.226 -2.270 4.265 1.00 0.00 O ATOM 0 H ASP A 38 -5.313 0.910 6.786 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.755 -0.300 6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.037 0.621 4.405 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.663 -0.335 3.886 1.00 0.00 H new ATOM 603 N ALA A 39 -3.473 2.784 5.232 1.00 0.00 N ATOM 604 CA ALA A 39 -2.881 4.042 4.797 1.00 0.00 C ATOM 605 C ALA A 39 -1.811 4.507 5.778 1.00 0.00 C ATOM 606 O ALA A 39 -0.858 5.185 5.394 1.00 0.00 O ATOM 607 CB ALA A 39 -3.959 5.107 4.645 1.00 0.00 C ATOM 0 H ALA A 39 -4.481 2.821 5.381 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.407 3.880 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.503 6.042 4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.689 4.782 3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.457 5.260 5.603 1.00 0.00 H new ATOM 613 N TYR A 40 -1.972 4.136 7.045 1.00 0.00 N ATOM 614 CA TYR A 40 -1.016 4.515 8.078 1.00 0.00 C ATOM 615 C TYR A 40 0.228 3.632 8.021 1.00 0.00 C ATOM 616 O TYR A 40 1.353 4.129 7.956 1.00 0.00 O ATOM 617 CB TYR A 40 -1.665 4.420 9.460 1.00 0.00 C ATOM 618 CG TYR A 40 -0.723 4.739 10.599 1.00 0.00 C ATOM 619 CD1 TYR A 40 0.106 3.761 11.132 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.664 6.017 11.140 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.969 4.048 12.174 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.196 6.313 12.180 1.00 0.00 C ATOM 623 CZ TYR A 40 1.010 5.325 12.693 1.00 0.00 C ATOM 624 OH TYR A 40 1.867 5.616 13.729 1.00 0.00 O ATOM 0 H TYR A 40 -2.755 3.574 7.380 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.712 5.546 7.898 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.514 5.103 9.500 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -2.059 3.413 9.598 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.076 2.760 10.727 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -1.301 6.792 10.741 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.607 3.276 12.579 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.231 7.312 12.589 1.00 0.00 H new ATOM 0 HH TYR A 40 1.773 6.560 13.976 1.00 0.00 H new ATOM 634 N ARG A 41 0.018 2.320 8.050 1.00 0.00 N ATOM 635 CA ARG A 41 1.121 1.365 8.003 1.00 0.00 C ATOM 636 C ARG A 41 1.846 1.422 6.660 1.00 0.00 C ATOM 637 O ARG A 41 3.001 1.007 6.549 1.00 0.00 O ATOM 638 CB ARG A 41 0.603 -0.052 8.255 1.00 0.00 C ATOM 639 CG ARG A 41 0.062 -0.261 9.660 1.00 0.00 C ATOM 640 CD ARG A 41 -0.462 -1.676 9.851 1.00 0.00 C ATOM 641 NE ARG A 41 -0.585 -2.029 11.262 1.00 0.00 N ATOM 642 CZ ARG A 41 0.452 -2.216 12.075 1.00 0.00 C ATOM 643 NH1 ARG A 41 1.691 -2.084 11.619 1.00 0.00 N ATOM 644 NH2 ARG A 41 0.251 -2.536 13.345 1.00 0.00 N ATOM 0 H ARG A 41 -0.907 1.893 8.106 1.00 0.00 H new ATOM 0 HA ARG A 41 1.831 1.634 8.785 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.184 -0.276 7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.410 -0.762 8.076 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.849 -0.062 10.387 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.738 0.454 9.853 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.434 -1.771 9.368 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.208 -2.380 9.358 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.523 -2.139 11.648 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.851 -1.838 10.642 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.483 -2.228 12.245 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.699 -2.639 13.701 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.047 -2.679 13.967 1.00 0.00 H new ATOM 658 N LEU A 42 1.159 1.929 5.640 1.00 0.00 N ATOM 659 CA LEU A 42 1.734 2.031 4.304 1.00 0.00 C ATOM 660 C LEU A 42 2.875 3.043 4.268 1.00 0.00 C ATOM 661 O LEU A 42 3.814 2.903 3.483 1.00 0.00 O ATOM 662 CB LEU A 42 0.659 2.422 3.291 1.00 0.00 C ATOM 663 CG LEU A 42 -0.209 1.266 2.789 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.535 1.787 2.261 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.526 0.478 1.714 1.00 0.00 C ATOM 0 H LEU A 42 0.203 2.276 5.714 1.00 0.00 H new ATOM 0 HA LEU A 42 2.137 1.053 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.011 3.173 3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.142 2.892 2.434 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.413 0.597 3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.140 0.952 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.065 2.307 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.353 2.477 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.105 -0.341 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.760 1.136 0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.450 0.074 2.127 1.00 0.00 H new ATOM 677 N GLU A 43 2.790 4.059 5.115 1.00 0.00 N ATOM 678 CA GLU A 43 3.822 5.086 5.170 1.00 0.00 C ATOM 679 C GLU A 43 5.160 4.482 5.587 1.00 0.00 C ATOM 680 O GLU A 43 6.180 4.695 4.933 1.00 0.00 O ATOM 681 CB GLU A 43 3.418 6.190 6.149 1.00 0.00 C ATOM 682 CG GLU A 43 4.238 7.463 6.003 1.00 0.00 C ATOM 683 CD GLU A 43 4.823 7.935 7.318 1.00 0.00 C ATOM 684 OE1 GLU A 43 4.047 8.141 8.275 1.00 0.00 O ATOM 685 OE2 GLU A 43 6.060 8.098 7.393 1.00 0.00 O ATOM 0 H GLU A 43 2.021 4.195 5.771 1.00 0.00 H new ATOM 0 HA GLU A 43 3.931 5.517 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.364 6.427 6.001 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.521 5.816 7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.046 7.291 5.292 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.609 8.250 5.586 1.00 0.00 H new ATOM 692 N ILE A 44 5.145 3.736 6.685 1.00 0.00 N ATOM 693 CA ILE A 44 6.349 3.105 7.203 1.00 0.00 C ATOM 694 C ILE A 44 6.967 2.131 6.203 1.00 0.00 C ATOM 695 O ILE A 44 8.178 2.149 5.981 1.00 0.00 O ATOM 696 CB ILE A 44 6.056 2.357 8.513 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.271 3.259 9.464 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.351 1.887 9.158 1.00 0.00 C ATOM 699 CD1 ILE A 44 3.780 3.027 9.423 1.00 0.00 C ATOM 0 H ILE A 44 4.306 3.554 7.236 1.00 0.00 H new ATOM 0 HA ILE A 44 7.062 3.908 7.387 1.00 0.00 H new ATOM 0 HB ILE A 44 5.451 1.478 8.291 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.628 3.098 10.481 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.475 4.300 9.215 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.125 1.359 10.085 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.874 1.216 8.477 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.983 2.748 9.376 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.287 3.702 10.123 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.410 3.216 8.415 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.565 1.995 9.701 1.00 0.00 H new ATOM 711 N VAL A 45 6.139 1.274 5.610 1.00 0.00 N ATOM 712 CA VAL A 45 6.634 0.291 4.647 1.00 0.00 C ATOM 713 C VAL A 45 7.323 0.963 3.466 1.00 0.00 C ATOM 714 O VAL A 45 8.368 0.507 3.003 1.00 0.00 O ATOM 715 CB VAL A 45 5.504 -0.606 4.113 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.019 -1.559 5.194 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.359 0.237 3.582 1.00 0.00 C ATOM 0 H VAL A 45 5.133 1.239 5.776 1.00 0.00 H new ATOM 0 HA VAL A 45 7.355 -0.325 5.185 1.00 0.00 H new ATOM 0 HB VAL A 45 5.898 -1.201 3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.220 -2.184 4.796 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.846 -2.190 5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.643 -0.986 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.570 -0.415 3.209 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.965 0.862 4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.719 0.871 2.772 1.00 0.00 H new ATOM 727 N THR A 46 6.725 2.040 2.971 1.00 0.00 N ATOM 728 CA THR A 46 7.271 2.769 1.834 1.00 0.00 C ATOM 729 C THR A 46 8.351 3.766 2.262 1.00 0.00 C ATOM 730 O THR A 46 8.432 4.869 1.724 1.00 0.00 O ATOM 731 CB THR A 46 6.147 3.504 1.108 1.00 0.00 C ATOM 732 OG1 THR A 46 5.413 4.317 2.006 1.00 0.00 O ATOM 733 CG2 THR A 46 5.169 2.576 0.419 1.00 0.00 C ATOM 0 H THR A 46 5.858 2.429 3.342 1.00 0.00 H new ATOM 0 HA THR A 46 7.735 2.045 1.165 1.00 0.00 H new ATOM 0 HB THR A 46 6.644 4.108 0.348 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.593 3.852 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.397 3.164 -0.077 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.698 1.974 -0.320 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.708 1.920 1.157 1.00 0.00 H new ATOM 741 N ALA A 47 9.185 3.371 3.221 1.00 0.00 N ATOM 742 CA ALA A 47 10.261 4.231 3.706 1.00 0.00 C ATOM 743 C ALA A 47 9.755 5.632 4.042 1.00 0.00 C ATOM 744 O ALA A 47 10.508 6.604 3.980 1.00 0.00 O ATOM 745 CB ALA A 47 11.375 4.308 2.671 1.00 0.00 C ATOM 0 H ALA A 47 9.136 2.460 3.678 1.00 0.00 H new ATOM 0 HA ALA A 47 10.651 3.791 4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.173 4.952 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.771 3.309 2.487 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.980 4.718 1.742 1.00 0.00 H new ATOM 751 N GLY A 48 8.480 5.729 4.396 1.00 0.00 N ATOM 752 CA GLY A 48 7.900 7.016 4.735 1.00 0.00 C ATOM 753 C GLY A 48 7.597 7.869 3.515 1.00 0.00 C ATOM 754 O GLY A 48 7.160 9.012 3.646 1.00 0.00 O ATOM 0 H GLY A 48 7.836 4.940 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.980 6.857 5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.585 7.556 5.389 1.00 0.00 H new ATOM 758 N ALA A 49 7.831 7.316 2.327 1.00 0.00 N ATOM 759 CA ALA A 49 7.576 8.040 1.087 1.00 0.00 C ATOM 760 C ALA A 49 6.102 8.405 0.957 1.00 0.00 C ATOM 761 O ALA A 49 5.758 9.550 0.665 1.00 0.00 O ATOM 762 CB ALA A 49 8.023 7.212 -0.109 1.00 0.00 C ATOM 0 H ALA A 49 8.196 6.372 2.198 1.00 0.00 H new ATOM 0 HA ALA A 49 8.152 8.965 1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.827 7.765 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.090 7.006 -0.030 1.00 0.00 H new ATOM 0 HB3 ALA A 49 7.472 6.271 -0.127 1.00 0.00 H new ATOM 768 N LEU A 50 5.236 7.423 1.179 1.00 0.00 N ATOM 769 CA LEU A 50 3.796 7.641 1.090 1.00 0.00 C ATOM 770 C LEU A 50 3.271 8.298 2.362 1.00 0.00 C ATOM 771 O LEU A 50 3.290 7.699 3.436 1.00 0.00 O ATOM 772 CB LEU A 50 3.072 6.315 0.850 1.00 0.00 C ATOM 773 CG LEU A 50 3.100 5.816 -0.597 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.427 4.457 -0.706 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.427 6.822 -1.517 1.00 0.00 C ATOM 0 H LEU A 50 5.505 6.469 1.422 1.00 0.00 H new ATOM 0 HA LEU A 50 3.603 8.308 0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.518 5.554 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.033 6.424 1.161 1.00 0.00 H new ATOM 0 HG LEU A 50 4.140 5.708 -0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.456 4.118 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.951 3.740 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.390 4.537 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.455 6.453 -2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.391 6.960 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.952 7.775 -1.460 1.00 0.00 H new ATOM 787 N LYS A 51 2.806 9.537 2.233 1.00 0.00 N ATOM 788 CA LYS A 51 2.280 10.278 3.373 1.00 0.00 C ATOM 789 C LYS A 51 0.850 9.854 3.688 1.00 0.00 C ATOM 790 O LYS A 51 -0.026 9.895 2.824 1.00 0.00 O ATOM 791 CB LYS A 51 2.329 11.781 3.098 1.00 0.00 C ATOM 792 CG LYS A 51 2.421 12.625 4.358 1.00 0.00 C ATOM 793 CD LYS A 51 3.838 12.652 4.908 1.00 0.00 C ATOM 794 CE LYS A 51 4.631 13.821 4.348 1.00 0.00 C ATOM 795 NZ LYS A 51 4.607 14.996 5.262 1.00 0.00 N ATOM 0 H LYS A 51 2.783 10.048 1.351 1.00 0.00 H new ATOM 0 HA LYS A 51 2.904 10.053 4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.187 11.998 2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.438 12.070 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.094 13.642 4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.744 12.227 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.806 12.720 5.995 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.343 11.718 4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.663 13.513 4.180 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.222 14.106 3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.159 15.772 4.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.624 15.307 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.021 14.731 6.179 1.00 0.00 H new ATOM 809 N TYR A 52 0.623 9.448 4.932 1.00 0.00 N ATOM 810 CA TYR A 52 -0.700 9.018 5.368 1.00 0.00 C ATOM 811 C TYR A 52 -1.569 10.220 5.720 1.00 0.00 C ATOM 812 O TYR A 52 -1.168 11.079 6.506 1.00 0.00 O ATOM 813 CB TYR A 52 -0.578 8.082 6.575 1.00 0.00 C ATOM 814 CG TYR A 52 -1.875 7.864 7.330 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.030 7.444 6.676 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.940 8.073 8.702 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.206 7.240 7.368 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.115 7.873 9.400 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.245 7.456 8.729 1.00 0.00 C ATOM 820 OH TYR A 52 -5.416 7.254 9.421 1.00 0.00 O ATOM 0 H TYR A 52 1.339 9.408 5.657 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.175 8.479 4.548 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.203 7.117 6.235 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.164 8.489 7.262 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.005 7.275 5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.057 8.397 9.232 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.093 6.912 6.845 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.148 8.042 10.466 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.290 7.511 10.358 1.00 0.00 H new ATOM 830 N GLN A 53 -2.759 10.271 5.137 1.00 0.00 N ATOM 831 CA GLN A 53 -3.686 11.363 5.395 1.00 0.00 C ATOM 832 C GLN A 53 -5.000 10.830 5.950 1.00 0.00 C ATOM 833 O GLN A 53 -5.612 9.934 5.368 1.00 0.00 O ATOM 834 CB GLN A 53 -3.940 12.161 4.114 1.00 0.00 C ATOM 835 CG GLN A 53 -2.674 12.494 3.343 1.00 0.00 C ATOM 836 CD GLN A 53 -2.333 13.971 3.388 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.189 14.811 3.669 1.00 0.00 O ATOM 838 NE2 GLN A 53 -1.076 14.297 3.113 1.00 0.00 N ATOM 0 H GLN A 53 -3.104 9.569 4.483 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.238 12.024 6.137 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.609 11.592 3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.454 13.088 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.842 11.921 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.794 12.184 2.305 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.399 13.569 2.885 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.788 15.275 3.130 1.00 0.00 H new ATOM 847 N GLU A 54 -5.425 11.381 7.081 1.00 0.00 N ATOM 848 CA GLU A 54 -6.664 10.956 7.720 1.00 0.00 C ATOM 849 C GLU A 54 -7.866 11.737 7.192 1.00 0.00 C ATOM 850 O GLU A 54 -8.885 11.849 7.871 1.00 0.00 O ATOM 851 CB GLU A 54 -6.563 11.127 9.237 1.00 0.00 C ATOM 852 CG GLU A 54 -5.254 10.623 9.820 1.00 0.00 C ATOM 853 CD GLU A 54 -5.111 10.941 11.295 1.00 0.00 C ATOM 854 OE1 GLU A 54 -5.569 12.025 11.716 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.542 10.105 12.031 1.00 0.00 O ATOM 0 H GLU A 54 -4.929 12.123 7.574 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.813 9.903 7.481 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.678 12.182 9.484 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.390 10.597 9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.188 9.544 9.677 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.422 11.068 9.274 1.00 0.00 H new ATOM 862 N ASN A 55 -7.748 12.271 5.979 1.00 0.00 N ATOM 863 CA ASN A 55 -8.838 13.030 5.380 1.00 0.00 C ATOM 864 C ASN A 55 -10.070 12.152 5.231 1.00 0.00 C ATOM 865 O ASN A 55 -11.160 12.504 5.693 1.00 0.00 O ATOM 866 CB ASN A 55 -8.420 13.593 4.019 1.00 0.00 C ATOM 867 CG ASN A 55 -7.717 12.564 3.154 1.00 0.00 C ATOM 868 OD1 ASN A 55 -6.808 11.872 3.609 1.00 0.00 O ATOM 869 ND2 ASN A 55 -8.135 12.464 1.898 1.00 0.00 N ATOM 0 H ASN A 55 -6.914 12.192 5.397 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.079 13.865 6.038 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -9.302 13.961 3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -7.760 14.447 4.170 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.698 11.792 1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.893 13.059 1.564 1.00 0.00 H new ATOM 876 N ALA A 56 -9.897 10.997 4.599 1.00 0.00 N ATOM 877 CA ALA A 56 -10.990 10.057 4.409 1.00 0.00 C ATOM 878 C ALA A 56 -10.970 8.988 5.499 1.00 0.00 C ATOM 879 O ALA A 56 -11.630 7.957 5.381 1.00 0.00 O ATOM 880 CB ALA A 56 -10.900 9.414 3.033 1.00 0.00 C ATOM 0 H ALA A 56 -9.006 10.690 4.209 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.932 10.601 4.477 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.724 8.713 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.958 10.186 2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.953 8.882 2.941 1.00 0.00 H new ATOM 886 N TYR A 57 -10.210 9.245 6.559 1.00 0.00 N ATOM 887 CA TYR A 57 -10.090 8.311 7.671 1.00 0.00 C ATOM 888 C TYR A 57 -10.270 9.033 9.005 1.00 0.00 C ATOM 889 O TYR A 57 -9.738 8.605 10.028 1.00 0.00 O ATOM 890 CB TYR A 57 -8.741 7.607 7.627 1.00 0.00 C ATOM 891 CG TYR A 57 -8.353 7.139 6.243 1.00 0.00 C ATOM 892 CD1 TYR A 57 -9.206 6.328 5.505 1.00 0.00 C ATOM 893 CD2 TYR A 57 -7.140 7.508 5.671 1.00 0.00 C ATOM 894 CE1 TYR A 57 -8.864 5.896 4.239 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.790 7.079 4.404 1.00 0.00 C ATOM 896 CZ TYR A 57 -7.656 6.274 3.693 1.00 0.00 C ATOM 897 OH TYR A 57 -7.314 5.845 2.429 1.00 0.00 O ATOM 0 H TYR A 57 -9.664 10.100 6.670 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.878 7.563 7.578 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.974 8.284 8.002 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.765 6.749 8.299 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -10.154 6.030 5.929 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.461 8.139 6.225 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -9.539 5.265 3.680 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.844 7.372 3.973 1.00 0.00 H new ATOM 0 HH TYR A 57 -7.649 4.935 2.291 1.00 0.00 H new ATOM 907 N ARG A 58 -11.020 10.131 8.985 1.00 0.00 N ATOM 908 CA ARG A 58 -11.260 10.915 10.190 1.00 0.00 C ATOM 909 C ARG A 58 -12.610 10.566 10.800 1.00 0.00 C ATOM 910 O ARG A 58 -13.370 9.764 10.247 1.00 0.00 O ATOM 911 CB ARG A 58 -11.200 12.411 9.871 1.00 0.00 C ATOM 912 CG ARG A 58 -10.440 13.224 10.911 1.00 0.00 C ATOM 913 CD ARG A 58 -10.020 14.577 10.363 1.00 0.00 C ATOM 914 NE ARG A 58 -8.677 14.943 10.789 1.00 0.00 N ATOM 915 CZ ARG A 58 -8.020 16.009 10.342 1.00 0.00 C ATOM 916 NH1 ARG A 58 -8.585 16.820 9.454 1.00 0.00 N ATOM 917 NH2 ARG A 58 -6.796 16.268 10.782 1.00 0.00 N ATOM 0 H ARG A 58 -11.472 10.497 8.147 1.00 0.00 H new ATOM 0 HA ARG A 58 -10.481 10.675 10.914 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.728 12.548 8.898 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.216 12.798 9.790 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.066 13.366 11.792 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -9.558 12.671 11.233 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.062 14.556 9.274 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.726 15.338 10.695 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.212 14.345 11.472 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.526 16.626 9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.077 17.637 9.114 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.358 15.649 11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.293 17.086 10.438 1.00 0.00 H new ATOM 931 N GLN A 59 -12.920 11.175 11.942 1.00 0.00 N ATOM 932 CA GLN A 59 -14.180 10.926 12.626 1.00 0.00 C ATOM 933 C GLN A 59 -15.050 12.186 12.672 1.00 0.00 C ATOM 934 O GLN A 59 -16.060 12.227 13.374 1.00 0.00 O ATOM 935 CB GLN A 59 -13.930 10.420 14.047 1.00 0.00 C ATOM 936 CG GLN A 59 -13.100 11.374 14.892 1.00 0.00 C ATOM 937 CD GLN A 59 -13.360 11.212 16.377 1.00 0.00 C ATOM 938 OE1 GLN A 59 -14.050 10.285 16.800 1.00 0.00 O ATOM 939 NE2 GLN A 59 -12.810 12.117 17.177 1.00 0.00 N ATOM 0 H GLN A 59 -12.312 11.846 12.412 1.00 0.00 H new ATOM 0 HA GLN A 59 -14.713 10.161 12.061 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -14.888 10.252 14.538 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -13.423 9.456 13.997 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -12.042 11.205 14.691 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -13.320 12.400 14.598 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -12.245 12.869 16.783 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -12.952 12.060 18.185 1.00 0.00 H new ATOM 948 N ALA A 60 -14.650 13.210 11.918 1.00 0.00 N ATOM 949 CA ALA A 60 -15.400 14.464 11.876 1.00 0.00 C ATOM 950 C ALA A 60 -15.420 15.134 13.248 1.00 0.00 C ATOM 951 O ALA A 60 -14.650 16.054 13.517 1.00 0.00 O ATOM 952 CB ALA A 60 -16.810 14.222 11.370 1.00 0.00 C ATOM 0 H ALA A 60 -13.816 13.196 11.331 1.00 0.00 H new ATOM 0 HA ALA A 60 -14.899 15.140 11.183 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.355 15.166 11.345 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -16.769 13.800 10.366 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -17.321 13.526 12.035 1.00 0.00 H new ATOM 958 N ALA A 61 -16.320 14.667 14.113 1.00 0.00 N ATOM 959 CA ALA A 61 -16.450 15.221 15.455 1.00 0.00 C ATOM 960 C ALA A 61 -16.540 14.114 16.500 1.00 0.00 C ATOM 961 O ALA A 61 -15.510 13.838 17.157 1.00 0.00 O ATOM 962 CB ALA A 61 -17.670 16.126 15.537 1.00 0.00 C ATOM 963 OXT ALA A 61 -17.630 13.533 16.651 1.00 0.00 O ATOM 0 H ALA A 61 -16.968 13.907 13.906 1.00 0.00 H new ATOM 0 HA ALA A 61 -15.558 15.812 15.665 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -17.754 16.533 16.545 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -17.565 16.943 14.824 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -18.566 15.551 15.301 1.00 0.00 H new TER 969 ALA A 61