USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 180:sc= 0.178 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00306 USER MOD Single : A 1 MET CE :methyl 152:sc= 0 (180deg=-0.218) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.34 (180deg=2.05) USER MOD Single : A 2 GLN : amide:sc= 0.0634 K(o=0.063,f=-0.65) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 1.1 (180deg=-0.822!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 1.27 (180deg=1.25) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 2.04 (180deg=0.963) USER MOD Single : A 31 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ -128:sc= 0.0594 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0501 K(o=-0.05,f=-0.7) USER MOD Single : A 41 GLN : amide:sc= 1.1 K(o=1.1,f=-2.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0654 K(o=-0.065,f=-0.92) USER MOD Single : A 55 THR OG1 : rot -60:sc= 1.28 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 150:sc= 0.793 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -162:sc= -0.028 (180deg=-0.216) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.412 -7.395 -4.887 1.00 9.67 N ATOM 2 CA MET A 1 11.435 -7.925 -3.472 1.00 10.38 C ATOM 3 C MET A 1 10.026 -8.166 -3.008 1.00 9.62 C ATOM 4 O MET A 1 9.100 -8.069 -3.743 1.00 9.62 O ATOM 5 CB MET A 1 12.146 -6.859 -2.591 1.00 13.77 C ATOM 6 CG MET A 1 11.245 -5.752 -1.974 1.00 16.29 C ATOM 7 SD MET A 1 12.168 -4.297 -1.292 1.00 17.17 S ATOM 8 CE MET A 1 10.760 -3.202 -1.124 1.00 16.11 C ATOM 0 H1 MET A 1 12.381 -7.371 -5.265 1.00 9.67 H new ATOM 0 H2 MET A 1 10.824 -8.015 -5.480 1.00 9.67 H new ATOM 0 H3 MET A 1 11.015 -6.434 -4.891 1.00 9.67 H new ATOM 0 HA MET A 1 11.971 -8.872 -3.406 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.657 -7.375 -1.778 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.914 -6.376 -3.195 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.551 -5.400 -2.737 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.646 -6.192 -1.177 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.944 -2.494 -0.316 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.609 -2.658 -2.056 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.869 -3.787 -0.897 1.00 16.11 H new ATOM 20 N GLN A 2 9.905 -8.636 -1.776 1.00 9.27 N ATOM 21 CA GLN A 2 8.594 -8.957 -1.232 1.00 9.07 C ATOM 22 C GLN A 2 8.213 -7.948 -0.128 1.00 8.72 C ATOM 23 O GLN A 2 8.973 -7.522 0.722 1.00 8.22 O ATOM 24 CB GLN A 2 8.569 -10.389 -0.786 1.00 14.46 C ATOM 25 CG GLN A 2 8.848 -11.422 -1.915 1.00 17.01 C ATOM 26 CD GLN A 2 7.662 -11.652 -2.846 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.783 -12.479 -2.774 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.780 -10.828 -3.931 1.00 19.49 N ATOM 0 H GLN A 2 10.686 -8.802 -1.141 1.00 9.27 H new ATOM 0 HA GLN A 2 7.827 -8.860 -2.001 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.309 -10.523 0.003 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.594 -10.603 -0.348 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.700 -11.081 -2.504 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.133 -12.372 -1.463 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.530 -10.138 -3.968 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.118 -10.903 -4.703 1.00 19.49 H new ATOM 37 N ILE A 3 6.882 -7.583 -0.074 1.00 5.87 N ATOM 38 CA ILE A 3 6.291 -6.832 1.003 1.00 5.07 C ATOM 39 C ILE A 3 4.908 -7.414 1.266 1.00 4.01 C ATOM 40 O ILE A 3 4.293 -8.048 0.360 1.00 4.61 O ATOM 41 CB ILE A 3 6.179 -5.266 0.892 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.141 -4.889 -0.201 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.578 -4.704 0.693 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.867 -3.356 -0.281 1.00 10.83 C ATOM 0 H ILE A 3 6.216 -7.825 -0.807 1.00 5.87 H new ATOM 0 HA ILE A 3 7.007 -6.947 1.817 1.00 5.07 H new ATOM 0 HB ILE A 3 5.793 -4.809 1.803 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.498 -5.239 -1.169 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.205 -5.409 0.000 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.526 -3.618 0.613 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.204 -4.976 1.543 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.009 -5.115 -0.220 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.134 -3.158 -1.063 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.481 -3.005 0.676 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.795 -2.832 -0.512 1.00 10.83 H new ATOM 56 N PHE A 4 4.314 -7.147 2.494 1.00 4.55 N ATOM 57 CA PHE A 4 3.079 -7.714 2.939 1.00 4.68 C ATOM 58 C PHE A 4 2.153 -6.551 3.165 1.00 5.30 C ATOM 59 O PHE A 4 2.566 -5.458 3.565 1.00 5.58 O ATOM 60 CB PHE A 4 3.342 -8.513 4.208 1.00 4.83 C ATOM 61 CG PHE A 4 4.286 -9.596 3.846 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.857 -10.697 3.038 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.624 -9.670 4.351 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.742 -11.779 2.746 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.521 -10.647 3.934 1.00 10.61 C ATOM 66 CZ PHE A 4 6.085 -11.702 3.092 1.00 8.90 C ATOM 0 H PHE A 4 4.730 -6.513 3.176 1.00 4.55 H new ATOM 0 HA PHE A 4 2.631 -8.402 2.222 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.765 -7.876 4.985 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.414 -8.926 4.604 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.851 -10.710 2.644 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.947 -8.942 5.081 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.365 -12.663 2.253 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.552 -10.603 4.252 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.788 -12.435 2.725 1.00 8.90 H new ATOM 76 N VAL A 5 0.823 -6.694 2.891 1.00 4.44 N ATOM 77 CA VAL A 5 -0.199 -5.747 3.291 1.00 3.87 C ATOM 78 C VAL A 5 -1.122 -6.621 4.107 1.00 4.93 C ATOM 79 O VAL A 5 -1.481 -7.755 3.728 1.00 6.84 O ATOM 80 CB VAL A 5 -0.970 -5.298 2.076 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.429 -4.853 2.377 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.087 -4.199 1.502 1.00 9.13 C ATOM 0 H VAL A 5 0.451 -7.492 2.376 1.00 4.44 H new ATOM 0 HA VAL A 5 0.194 -4.868 3.801 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.144 -6.107 1.367 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.914 -4.545 1.451 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.980 -5.685 2.816 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -2.417 -4.016 3.076 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.551 -3.792 0.604 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.033 -3.406 2.240 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.890 -4.611 1.251 1.00 9.13 H new ATOM 92 N LYS A 6 -1.466 -6.158 5.322 1.00 6.04 N ATOM 93 CA LYS A 6 -2.237 -6.867 6.319 1.00 6.12 C ATOM 94 C LYS A 6 -3.498 -6.053 6.540 1.00 6.57 C ATOM 95 O LYS A 6 -3.420 -4.887 6.874 1.00 5.76 O ATOM 96 CB LYS A 6 -1.579 -7.038 7.664 1.00 7.45 C ATOM 97 CG LYS A 6 -0.219 -7.938 7.532 1.00 11.12 C ATOM 98 CD LYS A 6 0.426 -8.303 8.865 1.00 14.54 C ATOM 99 CE LYS A 6 1.433 -9.463 8.761 1.00 18.84 C ATOM 100 NZ LYS A 6 2.133 -9.777 10.051 1.00 20.55 N ATOM 0 H LYS A 6 -1.191 -5.227 5.637 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.390 -7.875 5.934 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.336 -6.061 8.082 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.272 -7.517 8.355 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.456 -8.856 6.993 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.506 -7.392 6.928 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.934 -7.426 9.266 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.355 -8.572 9.576 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.910 -10.355 8.416 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.178 -9.218 8.005 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.794 -10.567 9.904 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.660 -8.940 10.373 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.431 -10.042 10.771 1.00 20.55 H new ATOM 114 N THR A 7 -4.679 -6.633 6.374 1.00 7.41 N ATOM 115 CA THR A 7 -5.959 -5.945 6.543 1.00 7.48 C ATOM 116 C THR A 7 -6.420 -5.992 7.996 1.00 8.75 C ATOM 117 O THR A 7 -5.985 -6.817 8.815 1.00 8.58 O ATOM 118 CB THR A 7 -7.137 -6.334 5.585 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.658 -7.634 5.717 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.637 -6.294 4.139 1.00 9.17 C ATOM 0 H THR A 7 -4.780 -7.614 6.113 1.00 7.41 H new ATOM 0 HA THR A 7 -5.716 -4.928 6.236 1.00 7.48 H new ATOM 0 HB THR A 7 -7.916 -5.619 5.849 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.385 -7.762 5.073 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.450 -6.563 3.465 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.288 -5.289 3.902 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.816 -7.001 4.018 1.00 9.17 H new ATOM 128 N LEU A 8 -7.292 -5.016 8.390 1.00 9.84 N ATOM 129 CA LEU A 8 -8.041 -4.994 9.687 1.00 14.15 C ATOM 130 C LEU A 8 -8.806 -6.261 10.058 1.00 17.37 C ATOM 131 O LEU A 8 -8.753 -6.799 11.140 1.00 17.01 O ATOM 132 CB LEU A 8 -8.987 -3.714 9.669 1.00 16.63 C ATOM 133 CG LEU A 8 -10.101 -3.398 10.648 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.412 -4.082 10.209 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.711 -3.681 12.064 1.00 18.59 C ATOM 0 H LEU A 8 -7.498 -4.207 7.804 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.296 -4.943 10.481 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.316 -2.856 9.705 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.455 -3.712 8.685 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.287 -2.324 10.627 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -12.202 -3.846 10.922 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.696 -3.723 9.220 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.265 -5.162 10.175 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.542 -3.438 12.726 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.460 -4.737 12.168 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.846 -3.074 12.331 1.00 18.59 H new ATOM 147 N THR A 9 -9.430 -6.949 9.050 1.00 18.33 N ATOM 148 CA THR A 9 -10.112 -8.235 9.244 1.00 19.24 C ATOM 149 C THR A 9 -9.195 -9.354 9.005 1.00 19.48 C ATOM 150 O THR A 9 -9.697 -10.476 8.860 1.00 23.14 O ATOM 151 CB THR A 9 -11.297 -8.336 8.245 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.906 -8.093 6.918 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.440 -7.397 8.507 1.00 19.70 C ATOM 0 H THR A 9 -9.464 -6.613 8.088 1.00 18.33 H new ATOM 0 HA THR A 9 -10.470 -8.287 10.272 1.00 19.24 H new ATOM 0 HB THR A 9 -11.631 -9.363 8.396 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.685 -8.170 6.328 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.214 -7.547 7.755 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.853 -7.593 9.497 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.084 -6.368 8.460 1.00 19.70 H new ATOM 161 N GLY A 10 -7.842 -9.148 8.955 1.00 19.43 N ATOM 162 CA GLY A 10 -6.845 -10.208 9.166 1.00 18.74 C ATOM 163 C GLY A 10 -6.403 -10.982 7.950 1.00 17.62 C ATOM 164 O GLY A 10 -5.886 -12.095 8.121 1.00 19.74 O ATOM 0 H GLY A 10 -7.428 -8.235 8.766 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.963 -9.758 9.621 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.250 -10.916 9.889 1.00 18.74 H new ATOM 168 N LYS A 11 -6.514 -10.375 6.761 1.00 13.56 N ATOM 169 CA LYS A 11 -6.045 -11.010 5.502 1.00 11.91 C ATOM 170 C LYS A 11 -4.655 -10.527 5.129 1.00 10.18 C ATOM 171 O LYS A 11 -4.328 -9.355 5.323 1.00 9.10 O ATOM 172 CB LYS A 11 -7.063 -10.900 4.352 1.00 13.43 C ATOM 173 CG LYS A 11 -6.507 -11.580 3.005 1.00 16.69 C ATOM 174 CD LYS A 11 -7.517 -11.613 1.873 1.00 17.92 C ATOM 175 CE LYS A 11 -7.115 -12.544 0.726 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.990 -12.371 -0.463 1.00 21.93 N ATOM 0 H LYS A 11 -6.921 -9.449 6.635 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.965 -12.080 5.692 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.997 -11.380 4.644 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.289 -9.850 4.164 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.622 -11.037 2.674 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.191 -12.599 3.227 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.483 -11.930 2.267 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.648 -10.604 1.483 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.080 -12.349 0.446 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.164 -13.579 1.065 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.345 -13.299 -0.771 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.793 -11.758 -0.217 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.445 -11.935 -1.234 1.00 21.93 H new ATOM 190 N THR A 12 -3.726 -11.460 4.737 1.00 9.63 N ATOM 191 CA THR A 12 -2.392 -11.029 4.270 1.00 9.85 C ATOM 192 C THR A 12 -2.117 -11.433 2.892 1.00 11.66 C ATOM 193 O THR A 12 -2.237 -12.604 2.529 1.00 12.33 O ATOM 194 CB THR A 12 -1.216 -11.445 5.192 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.447 -11.255 6.562 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.010 -10.566 4.791 1.00 9.63 C ATOM 0 H THR A 12 -3.879 -12.468 4.739 1.00 9.63 H new ATOM 0 HA THR A 12 -2.448 -9.941 4.312 1.00 9.85 H new ATOM 0 HB THR A 12 -1.059 -12.515 5.057 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.660 -11.543 7.070 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.848 -10.820 5.413 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.236 -10.742 3.744 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.262 -9.515 4.933 1.00 9.63 H new ATOM 204 N ILE A 13 -1.746 -10.386 2.088 1.00 10.42 N ATOM 205 CA ILE A 13 -1.332 -10.581 0.700 1.00 11.84 C ATOM 206 C ILE A 13 0.092 -10.230 0.597 1.00 10.55 C ATOM 207 O ILE A 13 0.657 -9.531 1.372 1.00 11.92 O ATOM 208 CB ILE A 13 -2.149 -9.866 -0.381 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.332 -8.350 -0.081 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.491 -10.633 -0.538 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.073 -7.621 -1.227 1.00 16.46 C ATOM 0 H ILE A 13 -1.733 -9.414 2.395 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.522 -11.632 0.482 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.615 -9.882 -1.331 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.890 -8.228 0.847 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.356 -7.889 0.071 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.099 -10.149 -1.302 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.289 -11.663 -0.833 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.027 -10.626 0.411 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.180 -6.565 -0.978 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.502 -7.720 -2.150 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.060 -8.064 -1.362 1.00 16.46 H new ATOM 223 N THR A 14 0.729 -10.915 -0.350 1.00 9.39 N ATOM 224 CA THR A 14 2.124 -10.723 -0.673 1.00 9.63 C ATOM 225 C THR A 14 2.357 -9.988 -1.995 1.00 11.20 C ATOM 226 O THR A 14 1.763 -10.372 -2.980 1.00 11.63 O ATOM 227 CB THR A 14 3.028 -11.948 -0.934 1.00 10.38 C ATOM 228 OG1 THR A 14 2.792 -12.915 0.101 1.00 16.30 O ATOM 229 CG2 THR A 14 4.508 -11.625 -0.733 1.00 11.66 C ATOM 0 H THR A 14 0.274 -11.629 -0.919 1.00 9.39 H new ATOM 0 HA THR A 14 2.385 -10.212 0.254 1.00 9.63 H new ATOM 0 HB THR A 14 2.810 -12.277 -1.950 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.358 -13.701 -0.050 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.105 -12.516 -0.928 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.804 -10.833 -1.421 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.672 -11.295 0.293 1.00 11.66 H new ATOM 237 N LEU A 15 3.144 -8.941 -2.048 1.00 8.29 N ATOM 238 CA LEU A 15 3.335 -8.064 -3.149 1.00 9.03 C ATOM 239 C LEU A 15 4.786 -8.079 -3.580 1.00 8.59 C ATOM 240 O LEU A 15 5.707 -8.136 -2.751 1.00 7.79 O ATOM 241 CB LEU A 15 2.900 -6.571 -2.888 1.00 11.08 C ATOM 242 CG LEU A 15 1.472 -6.450 -2.365 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.216 -4.984 -1.766 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.316 -6.815 -3.332 1.00 15.27 C ATOM 0 H LEU A 15 3.711 -8.668 -1.245 1.00 8.29 H new ATOM 0 HA LEU A 15 2.680 -8.446 -3.932 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.584 -6.119 -2.169 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.991 -6.004 -3.815 1.00 11.08 H new ATOM 0 HG LEU A 15 1.432 -7.224 -1.599 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.193 -4.915 -1.397 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.910 -4.800 -0.946 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.371 -4.240 -2.547 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.639 -6.681 -2.824 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.355 -6.167 -4.207 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.418 -7.854 -3.645 1.00 15.27 H new ATOM 256 N GLU A 16 4.941 -8.198 -4.911 1.00 11.04 N ATOM 257 CA GLU A 16 6.262 -8.158 -5.558 1.00 11.50 C ATOM 258 C GLU A 16 6.530 -6.793 -6.116 1.00 10.13 C ATOM 259 O GLU A 16 5.854 -6.317 -6.978 1.00 9.83 O ATOM 260 CB GLU A 16 6.280 -9.113 -6.764 1.00 17.22 C ATOM 261 CG GLU A 16 7.621 -9.130 -7.608 1.00 23.33 C ATOM 262 CD GLU A 16 8.868 -9.565 -6.896 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.955 -10.767 -6.587 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.792 -8.748 -6.703 1.00 28.90 O ATOM 0 H GLU A 16 4.164 -8.323 -5.560 1.00 11.04 H new ATOM 0 HA GLU A 16 7.003 -8.433 -4.807 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.085 -10.124 -6.406 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.458 -8.846 -7.428 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.474 -9.787 -8.465 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.787 -8.127 -8.000 1.00 23.33 H new ATOM 271 N VAL A 17 7.474 -6.018 -5.493 1.00 8.99 N ATOM 272 CA VAL A 17 7.766 -4.654 -5.687 1.00 8.85 C ATOM 273 C VAL A 17 9.291 -4.453 -5.646 1.00 8.04 C ATOM 274 O VAL A 17 9.988 -5.221 -5.036 1.00 8.99 O ATOM 275 CB VAL A 17 7.092 -3.767 -4.607 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.598 -3.865 -4.798 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.585 -4.186 -3.186 1.00 10.54 C ATOM 0 H VAL A 17 8.082 -6.423 -4.781 1.00 8.99 H new ATOM 0 HA VAL A 17 7.372 -4.354 -6.658 1.00 8.85 H new ATOM 0 HB VAL A 17 7.370 -2.718 -4.708 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.095 -3.251 -4.052 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.335 -3.513 -5.795 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.284 -4.903 -4.685 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.106 -3.558 -2.435 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.327 -5.229 -3.004 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.666 -4.064 -3.125 1.00 10.54 H new ATOM 287 N GLU A 18 9.789 -3.392 -6.307 1.00 7.29 N ATOM 288 CA GLU A 18 11.138 -2.851 -6.106 1.00 7.08 C ATOM 289 C GLU A 18 10.974 -1.572 -5.365 1.00 6.45 C ATOM 290 O GLU A 18 9.875 -0.973 -5.240 1.00 5.28 O ATOM 291 CB GLU A 18 11.836 -2.683 -7.512 1.00 10.28 C ATOM 292 CG GLU A 18 11.920 -4.015 -8.318 1.00 12.65 C ATOM 293 CD GLU A 18 12.722 -5.121 -7.575 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.819 -4.921 -7.092 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.177 -6.223 -7.551 1.00 14.33 O ATOM 0 H GLU A 18 9.252 -2.880 -7.007 1.00 7.29 H new ATOM 0 HA GLU A 18 11.784 -3.508 -5.524 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.287 -1.945 -8.097 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.842 -2.290 -7.366 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.912 -4.377 -8.519 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.387 -3.821 -9.284 1.00 12.65 H new ATOM 302 N PRO A 19 12.081 -1.019 -4.799 1.00 7.24 N ATOM 303 CA PRO A 19 12.091 0.335 -4.147 1.00 7.07 C ATOM 304 C PRO A 19 11.634 1.460 -5.048 1.00 6.65 C ATOM 305 O PRO A 19 11.106 2.473 -4.565 1.00 6.37 O ATOM 306 CB PRO A 19 13.588 0.515 -3.660 1.00 7.61 C ATOM 307 CG PRO A 19 14.385 -0.474 -4.502 1.00 8.16 C ATOM 308 CD PRO A 19 13.387 -1.618 -4.596 1.00 7.49 C ATOM 0 HA PRO A 19 11.372 0.384 -3.330 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.935 1.537 -3.813 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.688 0.301 -2.596 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.647 -0.070 -5.480 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.316 -0.773 -4.021 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.639 -2.284 -5.421 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.400 -2.218 -3.686 1.00 7.49 H new ATOM 316 N SER A 20 11.746 1.276 -6.379 1.00 6.80 N ATOM 317 CA SER A 20 11.330 2.241 -7.346 1.00 6.28 C ATOM 318 C SER A 20 9.837 2.157 -7.764 1.00 8.45 C ATOM 319 O SER A 20 9.430 2.909 -8.648 1.00 7.26 O ATOM 320 CB SER A 20 12.223 2.055 -8.581 1.00 8.57 C ATOM 321 OG SER A 20 12.027 0.707 -9.092 1.00 11.13 O ATOM 0 H SER A 20 12.138 0.429 -6.791 1.00 6.80 H new ATOM 0 HA SER A 20 11.432 3.225 -6.888 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.971 2.790 -9.345 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.269 2.213 -8.319 1.00 8.57 H new ATOM 0 HG SER A 20 12.590 0.572 -9.883 1.00 11.13 H new ATOM 327 N ASP A 21 9.014 1.292 -7.162 1.00 7.50 N ATOM 328 CA ASP A 21 7.610 1.510 -7.397 1.00 7.70 C ATOM 329 C ASP A 21 7.020 2.683 -6.636 1.00 7.08 C ATOM 330 O ASP A 21 7.334 2.985 -5.444 1.00 8.11 O ATOM 331 CB ASP A 21 6.800 0.217 -7.089 1.00 11.00 C ATOM 332 CG ASP A 21 6.997 -0.907 -8.001 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.097 -0.826 -9.249 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.080 -2.052 -7.449 1.00 18.03 O ATOM 0 H ASP A 21 9.274 0.508 -6.564 1.00 7.50 H new ATOM 0 HA ASP A 21 7.529 1.766 -8.453 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.053 -0.113 -6.081 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.740 0.471 -7.084 1.00 11.00 H new ATOM 339 N THR A 22 6.136 3.506 -7.297 1.00 5.37 N ATOM 340 CA THR A 22 5.208 4.458 -6.819 1.00 6.01 C ATOM 341 C THR A 22 4.119 3.771 -6.008 1.00 8.01 C ATOM 342 O THR A 22 3.716 2.627 -6.294 1.00 8.11 O ATOM 343 CB THR A 22 4.674 5.495 -7.796 1.00 8.92 C ATOM 344 OG1 THR A 22 4.071 4.999 -8.954 1.00 10.22 O ATOM 345 CG2 THR A 22 5.797 6.466 -8.191 1.00 9.65 C ATOM 0 H THR A 22 6.096 3.469 -8.316 1.00 5.37 H new ATOM 0 HA THR A 22 5.802 5.101 -6.170 1.00 6.01 H new ATOM 0 HB THR A 22 3.873 5.993 -7.249 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.763 5.746 -9.508 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.409 7.206 -8.891 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.172 6.970 -7.300 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.608 5.911 -8.663 1.00 9.65 H new ATOM 353 N ILE A 23 3.547 4.498 -5.024 1.00 8.32 N ATOM 354 CA ILE A 23 2.474 4.030 -4.156 1.00 9.92 C ATOM 355 C ILE A 23 1.238 3.724 -4.905 1.00 10.01 C ATOM 356 O ILE A 23 0.626 2.665 -4.699 1.00 8.71 O ATOM 357 CB ILE A 23 2.275 4.905 -2.929 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.567 5.007 -1.980 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.100 4.410 -2.107 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.949 3.656 -1.255 1.00 12.30 C ATOM 0 H ILE A 23 3.836 5.454 -4.815 1.00 8.32 H new ATOM 0 HA ILE A 23 2.795 3.073 -3.746 1.00 9.92 H new ATOM 0 HB ILE A 23 2.083 5.905 -3.317 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.417 5.338 -2.577 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.390 5.773 -1.225 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.973 5.049 -1.233 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.194 4.439 -2.713 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.288 3.386 -1.784 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.832 3.813 -0.635 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.118 3.332 -0.628 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.161 2.890 -2.001 1.00 12.30 H new ATOM 372 N GLU A 24 0.887 4.613 -5.874 1.00 9.54 N ATOM 373 CA GLU A 24 -0.031 4.446 -6.979 1.00 11.81 C ATOM 374 C GLU A 24 0.164 3.146 -7.738 1.00 11.14 C ATOM 375 O GLU A 24 -0.817 2.405 -7.941 1.00 10.62 O ATOM 376 CB GLU A 24 0.163 5.606 -7.943 1.00 19.24 C ATOM 377 CG GLU A 24 -0.971 5.845 -8.921 1.00 27.76 C ATOM 378 CD GLU A 24 -0.746 7.133 -9.668 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.061 7.101 -10.655 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.378 8.191 -9.454 1.00 36.51 O ATOM 0 H GLU A 24 1.293 5.549 -5.879 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.037 4.421 -6.561 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.315 6.516 -7.362 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.078 5.434 -8.511 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.037 5.014 -9.624 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.920 5.886 -8.387 1.00 27.76 H new ATOM 387 N ASN A 25 1.374 2.755 -8.096 1.00 9.43 N ATOM 388 CA ASN A 25 1.619 1.396 -8.551 1.00 10.96 C ATOM 389 C ASN A 25 1.407 0.220 -7.659 1.00 9.68 C ATOM 390 O ASN A 25 1.010 -0.900 -8.046 1.00 9.33 O ATOM 391 CB ASN A 25 3.039 1.348 -9.221 1.00 16.78 C ATOM 392 CG ASN A 25 2.926 0.506 -10.554 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.077 -0.711 -10.634 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.601 1.244 -11.613 1.00 24.70 N ATOM 0 H ASN A 25 2.199 3.355 -8.081 1.00 9.43 H new ATOM 0 HA ASN A 25 0.784 1.233 -9.233 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.392 2.356 -9.437 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.764 0.894 -8.545 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.470 0.801 -12.523 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.483 2.252 -11.515 1.00 24.70 H new ATOM 401 N VAL A 26 1.724 0.411 -6.394 1.00 6.52 N ATOM 402 CA VAL A 26 1.510 -0.605 -5.383 1.00 5.53 C ATOM 403 C VAL A 26 0.047 -0.860 -5.079 1.00 4.42 C ATOM 404 O VAL A 26 -0.474 -1.958 -5.021 1.00 3.40 O ATOM 405 CB VAL A 26 2.319 -0.287 -4.155 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.079 -1.356 -3.014 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.819 -0.269 -4.474 1.00 8.12 C ATOM 0 H VAL A 26 2.137 1.273 -6.038 1.00 6.52 H new ATOM 0 HA VAL A 26 1.866 -1.552 -5.789 1.00 5.53 H new ATOM 0 HB VAL A 26 1.995 0.696 -3.815 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.678 -1.097 -2.141 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.024 -1.365 -2.740 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.369 -2.343 -3.373 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.381 -0.037 -3.569 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.123 -1.246 -4.849 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.021 0.489 -5.231 1.00 8.12 H new ATOM 417 N LYS A 27 -0.759 0.246 -5.064 1.00 2.64 N ATOM 418 CA LYS A 27 -2.209 0.188 -5.113 1.00 4.14 C ATOM 419 C LYS A 27 -2.865 -0.473 -6.308 1.00 5.58 C ATOM 420 O LYS A 27 -3.888 -1.175 -6.189 1.00 4.11 O ATOM 421 CB LYS A 27 -2.826 1.555 -5.048 1.00 3.97 C ATOM 422 CG LYS A 27 -2.488 2.323 -3.671 1.00 7.45 C ATOM 423 CD LYS A 27 -3.288 3.612 -3.651 1.00 9.02 C ATOM 424 CE LYS A 27 -3.156 4.311 -2.303 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.968 5.509 -2.292 1.00 15.47 N ATOM 0 H LYS A 27 -0.393 1.197 -5.017 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.398 -0.441 -4.243 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.470 2.151 -5.889 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.907 1.467 -5.155 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.745 1.701 -2.814 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.421 2.535 -3.603 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.940 4.274 -4.444 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.337 3.397 -3.853 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.469 3.641 -1.503 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.113 4.566 -2.115 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.942 5.937 -1.345 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.597 6.187 -2.988 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.949 5.265 -2.535 1.00 15.47 H new ATOM 439 N ALA A 28 -2.298 -0.478 -7.539 1.00 6.61 N ATOM 440 CA ALA A 28 -2.644 -1.272 -8.693 1.00 7.74 C ATOM 441 C ALA A 28 -2.425 -2.769 -8.447 1.00 9.17 C ATOM 442 O ALA A 28 -3.297 -3.605 -8.680 1.00 11.45 O ATOM 443 CB ALA A 28 -2.026 -0.874 -10.001 1.00 7.68 C ATOM 0 H ALA A 28 -1.514 0.141 -7.745 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.706 -1.057 -8.811 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.367 -1.550 -10.785 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.321 0.146 -10.247 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.940 -0.929 -9.922 1.00 7.68 H new ATOM 449 N LYS A 29 -1.254 -3.121 -7.902 1.00 8.96 N ATOM 450 CA LYS A 29 -0.950 -4.504 -7.407 1.00 7.90 C ATOM 451 C LYS A 29 -1.951 -4.991 -6.360 1.00 6.92 C ATOM 452 O LYS A 29 -2.447 -6.129 -6.498 1.00 6.87 O ATOM 453 CB LYS A 29 0.548 -4.451 -6.928 1.00 10.28 C ATOM 454 CG LYS A 29 1.562 -4.029 -8.023 1.00 14.94 C ATOM 455 CD LYS A 29 3.114 -4.037 -7.644 1.00 19.69 C ATOM 456 CE LYS A 29 4.029 -3.691 -8.831 1.00 22.63 C ATOM 457 NZ LYS A 29 5.423 -3.846 -8.477 1.00 24.98 N ATOM 0 H LYS A 29 -0.479 -2.468 -7.784 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.061 -5.257 -8.187 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.624 -3.754 -6.093 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.830 -5.434 -6.550 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.423 -4.688 -8.880 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.302 -3.022 -8.350 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.289 -3.323 -6.839 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.383 -5.021 -7.261 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.792 -4.336 -9.677 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.844 -2.665 -9.150 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.994 -3.926 -9.342 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.736 -3.019 -7.930 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.542 -4.705 -7.903 1.00 24.98 H new ATOM 471 N ILE A 30 -2.366 -4.216 -5.356 1.00 4.57 N ATOM 472 CA ILE A 30 -3.428 -4.544 -4.426 1.00 5.58 C ATOM 473 C ILE A 30 -4.789 -4.513 -5.095 1.00 7.26 C ATOM 474 O ILE A 30 -5.712 -5.293 -4.778 1.00 9.46 O ATOM 475 CB ILE A 30 -3.383 -3.566 -3.322 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.018 -3.592 -2.637 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.546 -3.772 -2.333 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.812 -2.333 -1.728 1.00 2.00 C ATOM 0 H ILE A 30 -1.948 -3.305 -5.168 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.279 -5.557 -4.053 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.516 -2.569 -3.742 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.928 -4.496 -2.035 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.231 -3.631 -3.391 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.479 -3.034 -1.534 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.494 -3.655 -2.857 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.488 -4.774 -1.907 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.831 -2.382 -1.255 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.877 -1.431 -2.336 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.584 -2.309 -0.959 1.00 2.00 H new ATOM 490 N GLN A 31 -5.034 -3.691 -6.153 1.00 7.06 N ATOM 491 CA GLN A 31 -6.305 -3.676 -6.899 1.00 8.67 C ATOM 492 C GLN A 31 -6.435 -4.919 -7.744 1.00 10.90 C ATOM 493 O GLN A 31 -7.469 -5.504 -7.924 1.00 9.63 O ATOM 494 CB GLN A 31 -6.321 -2.430 -7.828 1.00 9.12 C ATOM 495 CG GLN A 31 -7.708 -2.065 -8.485 1.00 10.76 C ATOM 496 CD GLN A 31 -7.669 -0.982 -9.529 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.563 -0.582 -9.951 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.834 -0.464 -9.945 1.00 14.76 N ATOM 0 H GLN A 31 -4.349 -3.023 -6.506 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.135 -3.641 -6.193 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -5.978 -1.570 -7.253 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.596 -2.589 -8.626 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.124 -2.966 -8.937 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.394 -1.759 -7.695 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.713 -0.822 -9.573 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.841 0.288 -10.634 1.00 14.76 H new ATOM 507 N ASP A 32 -5.299 -5.440 -8.229 1.00 10.93 N ATOM 508 CA ASP A 32 -5.138 -6.749 -8.903 1.00 14.01 C ATOM 509 C ASP A 32 -5.411 -7.898 -8.026 1.00 14.04 C ATOM 510 O ASP A 32 -6.105 -8.876 -8.309 1.00 13.39 O ATOM 511 CB ASP A 32 -3.687 -6.842 -9.463 1.00 18.01 C ATOM 512 CG ASP A 32 -3.718 -7.700 -10.697 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.031 -8.867 -10.451 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.324 -7.297 -11.836 1.00 25.17 O ATOM 0 H ASP A 32 -4.415 -4.936 -8.161 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.876 -6.799 -9.704 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.306 -5.849 -9.699 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.018 -7.271 -8.717 1.00 18.01 H new ATOM 519 N LYS A 33 -4.920 -7.873 -6.800 1.00 14.22 N ATOM 520 CA LYS A 33 -5.230 -8.890 -5.849 1.00 14.00 C ATOM 521 C LYS A 33 -6.667 -8.919 -5.319 1.00 12.37 C ATOM 522 O LYS A 33 -7.359 -9.960 -5.237 1.00 12.17 O ATOM 523 CB LYS A 33 -4.292 -8.733 -4.593 1.00 18.62 C ATOM 524 CG LYS A 33 -2.792 -8.957 -4.925 1.00 24.00 C ATOM 525 CD LYS A 33 -2.336 -10.408 -4.864 1.00 27.61 C ATOM 526 CE LYS A 33 -0.830 -10.508 -5.117 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.423 -11.878 -4.706 1.00 30.06 N ATOM 0 H LYS A 33 -4.299 -7.144 -6.450 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.084 -9.816 -6.405 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.420 -7.736 -4.173 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.599 -9.444 -3.826 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.594 -8.570 -5.924 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.189 -8.372 -4.231 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.575 -10.830 -3.888 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.875 -10.996 -5.606 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.601 -10.334 -6.168 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.289 -9.754 -4.544 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.380 -11.819 -4.047 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.221 -12.351 -4.237 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.142 -12.423 -5.546 1.00 30.06 H new ATOM 541 N GLU A 34 -7.262 -7.726 -4.911 1.00 10.11 N ATOM 542 CA GLU A 34 -8.505 -7.806 -4.126 1.00 10.07 C ATOM 543 C GLU A 34 -9.657 -6.968 -4.646 1.00 9.32 C ATOM 544 O GLU A 34 -10.749 -7.015 -4.114 1.00 11.61 O ATOM 545 CB GLU A 34 -8.198 -7.213 -2.767 1.00 14.77 C ATOM 546 CG GLU A 34 -7.214 -8.055 -1.885 1.00 18.75 C ATOM 547 CD GLU A 34 -7.670 -9.455 -1.549 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.654 -9.666 -0.786 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.063 -10.404 -2.081 1.00 21.95 O ATOM 0 H GLU A 34 -6.914 -6.788 -5.107 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.806 -8.853 -4.148 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.775 -6.218 -2.908 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.134 -7.087 -2.222 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.256 -8.119 -2.402 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.039 -7.516 -0.954 1.00 18.75 H new ATOM 556 N GLY A 35 -9.499 -6.248 -5.777 1.00 7.22 N ATOM 557 CA GLY A 35 -10.657 -5.694 -6.522 1.00 6.29 C ATOM 558 C GLY A 35 -10.889 -4.286 -6.159 1.00 6.93 C ATOM 559 O GLY A 35 -11.763 -3.611 -6.761 1.00 7.41 O ATOM 0 H GLY A 35 -8.592 -6.037 -6.193 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.476 -5.773 -7.594 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.549 -6.282 -6.305 1.00 6.29 H new ATOM 563 N ILE A 36 -10.233 -3.755 -5.113 1.00 5.86 N ATOM 564 CA ILE A 36 -10.669 -2.500 -4.521 1.00 6.07 C ATOM 565 C ILE A 36 -10.084 -1.213 -5.167 1.00 6.36 C ATOM 566 O ILE A 36 -8.822 -1.159 -5.177 1.00 6.18 O ATOM 567 CB ILE A 36 -10.280 -2.400 -3.036 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.678 -3.737 -2.230 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.799 -1.157 -2.346 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.708 -4.065 -1.075 1.00 9.49 C ATOM 0 H ILE A 36 -9.414 -4.174 -4.673 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.746 -2.535 -4.686 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.194 -2.305 -3.024 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.685 -3.625 -1.829 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.703 -4.577 -2.924 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.482 -1.161 -1.303 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.401 -0.272 -2.843 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.888 -1.142 -2.395 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.034 -4.977 -0.574 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.704 -4.209 -1.473 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.701 -3.241 -0.361 1.00 9.49 H new ATOM 582 N PRO A 37 -10.864 -0.213 -5.674 1.00 8.65 N ATOM 583 CA PRO A 37 -10.346 1.040 -6.146 1.00 9.18 C ATOM 584 C PRO A 37 -9.207 1.768 -5.336 1.00 9.85 C ATOM 585 O PRO A 37 -9.427 1.885 -4.125 1.00 8.51 O ATOM 586 CB PRO A 37 -11.548 1.918 -6.257 1.00 11.42 C ATOM 587 CG PRO A 37 -12.691 0.906 -6.611 1.00 9.27 C ATOM 588 CD PRO A 37 -12.268 -0.373 -5.888 1.00 8.33 C ATOM 0 HA PRO A 37 -9.812 0.826 -7.072 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.750 2.445 -5.325 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.425 2.675 -7.031 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.662 1.260 -6.266 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.772 0.751 -7.687 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.803 -0.492 -4.946 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.480 -1.258 -6.489 1.00 8.33 H new ATOM 596 N PRO A 38 -8.054 2.138 -5.945 1.00 8.71 N ATOM 597 CA PRO A 38 -7.001 2.983 -5.296 1.00 9.08 C ATOM 598 C PRO A 38 -7.402 4.123 -4.371 1.00 9.28 C ATOM 599 O PRO A 38 -6.709 4.324 -3.390 1.00 6.50 O ATOM 600 CB PRO A 38 -6.181 3.437 -6.473 1.00 10.31 C ATOM 601 CG PRO A 38 -6.118 2.198 -7.358 1.00 10.81 C ATOM 602 CD PRO A 38 -7.558 1.571 -7.216 1.00 12.00 C ATOM 0 HA PRO A 38 -6.482 2.384 -4.548 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.648 4.276 -6.989 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.187 3.764 -6.168 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.892 2.455 -8.393 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.344 1.506 -7.025 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.199 1.843 -8.055 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.521 0.482 -7.183 1.00 12.00 H new ATOM 610 N ASP A 39 -8.490 4.869 -4.650 1.00 11.20 N ATOM 611 CA ASP A 39 -8.944 5.990 -3.781 1.00 14.96 C ATOM 612 C ASP A 39 -9.514 5.451 -2.499 1.00 13.99 C ATOM 613 O ASP A 39 -9.412 6.086 -1.464 1.00 13.75 O ATOM 614 CB ASP A 39 -9.936 6.936 -4.473 1.00 24.16 C ATOM 615 CG ASP A 39 -9.261 7.671 -5.614 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.233 8.342 -5.369 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.671 7.573 -6.813 1.00 34.22 O ATOM 0 H ASP A 39 -9.076 4.720 -5.471 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.064 6.595 -3.560 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.786 6.368 -4.851 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.327 7.653 -3.752 1.00 24.16 H new ATOM 622 N GLN A 40 -10.127 4.231 -2.466 1.00 11.60 N ATOM 623 CA GLN A 40 -10.483 3.670 -1.152 1.00 10.76 C ATOM 624 C GLN A 40 -9.264 3.284 -0.320 1.00 8.01 C ATOM 625 O GLN A 40 -9.222 3.277 0.902 1.00 8.96 O ATOM 626 CB GLN A 40 -11.294 2.360 -1.294 1.00 11.14 C ATOM 627 CG GLN A 40 -12.769 2.633 -1.784 1.00 14.85 C ATOM 628 CD GLN A 40 -13.511 1.296 -1.954 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.423 0.387 -1.155 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.392 1.199 -3.016 1.00 18.16 N ATOM 0 H GLN A 40 -10.366 3.661 -3.277 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.053 4.463 -0.668 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.793 1.698 -2.000 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.320 1.843 -0.335 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.292 3.262 -1.064 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.755 3.175 -2.729 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.467 1.963 -3.688 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.967 0.364 -3.127 1.00 18.16 H new ATOM 639 N GLN A 41 -8.194 2.869 -1.027 1.00 6.52 N ATOM 640 CA GLN A 41 -7.000 2.395 -0.308 1.00 3.87 C ATOM 641 C GLN A 41 -6.165 3.455 0.388 1.00 4.79 C ATOM 642 O GLN A 41 -5.671 4.366 -0.187 1.00 6.34 O ATOM 643 CB GLN A 41 -6.012 1.624 -1.276 1.00 4.20 C ATOM 644 CG GLN A 41 -6.656 0.316 -1.914 1.00 3.20 C ATOM 645 CD GLN A 41 -5.735 -0.198 -3.034 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.534 -0.279 -2.866 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.299 -0.534 -4.233 1.00 7.13 N ATOM 0 H GLN A 41 -8.132 2.852 -2.045 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.435 1.756 0.461 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.700 2.295 -2.076 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.114 1.347 -0.723 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.785 -0.451 -1.151 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.646 0.539 -2.313 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.308 -0.461 -4.360 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.710 -0.858 -5.001 1.00 7.13 H new ATOM 656 N ARG A 42 -6.097 3.378 1.669 1.00 5.73 N ATOM 657 CA ARG A 42 -5.188 4.206 2.487 1.00 6.97 C ATOM 658 C ARG A 42 -4.187 3.256 3.130 1.00 7.15 C ATOM 659 O ARG A 42 -4.553 2.255 3.820 1.00 7.33 O ATOM 660 CB ARG A 42 -5.929 5.129 3.473 1.00 13.23 C ATOM 661 CG ARG A 42 -6.691 6.298 2.765 1.00 21.27 C ATOM 662 CD ARG A 42 -7.279 7.292 3.745 1.00 26.14 C ATOM 663 NE ARG A 42 -7.795 8.511 2.954 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.763 9.403 3.239 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.442 9.282 4.378 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.949 10.424 2.447 1.00 36.39 N ATOM 0 H ARG A 42 -6.669 2.736 2.218 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.651 4.922 1.865 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.639 4.538 4.051 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.212 5.546 4.180 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.007 6.817 2.093 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.490 5.885 2.150 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.092 6.834 4.308 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.525 7.601 4.469 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.323 8.669 2.064 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.226 8.521 5.022 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.178 9.950 4.607 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.364 10.541 1.620 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.680 11.104 2.655 1.00 36.39 H new ATOM 680 N LEU A 43 -2.912 3.441 2.770 1.00 4.65 N ATOM 681 CA LEU A 43 -1.847 2.518 3.178 1.00 3.51 C ATOM 682 C LEU A 43 -0.988 3.182 4.184 1.00 5.56 C ATOM 683 O LEU A 43 -0.339 4.175 3.930 1.00 4.19 O ATOM 684 CB LEU A 43 -0.910 2.164 1.992 1.00 3.74 C ATOM 685 CG LEU A 43 -1.626 1.258 0.928 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.858 1.221 -0.379 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.726 -0.182 1.384 1.00 6.41 C ATOM 0 H LEU A 43 -2.592 4.222 2.197 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.331 1.620 3.561 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.567 3.082 1.515 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.026 1.651 2.369 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.615 1.698 0.799 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.383 0.585 -1.092 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.779 2.230 -0.783 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.141 0.822 -0.203 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.228 -0.772 0.617 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.726 -0.581 1.552 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.297 -0.231 2.311 1.00 6.41 H new ATOM 699 N ILE A 44 -0.981 2.587 5.433 1.00 4.58 N ATOM 700 CA ILE A 44 -0.393 3.128 6.616 1.00 5.55 C ATOM 701 C ILE A 44 0.921 2.402 6.979 1.00 5.46 C ATOM 702 O ILE A 44 0.922 1.217 7.214 1.00 6.04 O ATOM 703 CB ILE A 44 -1.272 3.114 7.908 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.711 3.589 7.681 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.601 3.750 9.143 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.846 4.990 7.063 1.00 13.90 C ATOM 0 H ILE A 44 -1.417 1.679 5.597 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.243 4.170 6.333 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.356 2.057 8.160 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.215 2.873 7.032 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.236 3.578 8.636 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.280 3.698 9.994 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.316 3.210 9.377 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.364 4.793 8.932 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.901 5.234 6.942 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.376 5.724 7.718 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.356 5.007 6.089 1.00 13.90 H new ATOM 718 N PHE A 45 2.016 3.166 7.175 1.00 6.75 N ATOM 719 CA PHE A 45 3.293 2.665 7.665 1.00 4.70 C ATOM 720 C PHE A 45 4.110 3.856 8.230 1.00 6.34 C ATOM 721 O PHE A 45 3.950 4.985 7.869 1.00 5.45 O ATOM 722 CB PHE A 45 4.034 1.979 6.464 1.00 5.51 C ATOM 723 CG PHE A 45 5.537 1.682 6.569 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.850 0.510 7.259 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.564 2.587 6.112 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.217 0.080 7.378 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.879 2.155 6.259 1.00 6.64 C ATOM 728 CZ PHE A 45 8.215 0.929 6.853 1.00 6.84 C ATOM 0 H PHE A 45 2.025 4.169 6.989 1.00 6.75 H new ATOM 0 HA PHE A 45 3.161 1.935 8.463 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.528 1.034 6.266 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.887 2.610 5.587 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.061 -0.077 7.706 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.325 3.547 5.679 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.471 -0.857 7.851 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.675 2.791 5.900 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.251 0.631 6.909 1.00 6.84 H new ATOM 738 N ALA A 46 5.020 3.558 9.186 1.00 6.53 N ATOM 739 CA ALA A 46 5.911 4.414 9.948 1.00 7.15 C ATOM 740 C ALA A 46 5.289 5.721 10.404 1.00 9.00 C ATOM 741 O ALA A 46 5.947 6.796 10.405 1.00 11.15 O ATOM 742 CB ALA A 46 7.173 4.769 9.064 1.00 8.99 C ATOM 0 H ALA A 46 5.149 2.585 9.463 1.00 6.53 H new ATOM 0 HA ALA A 46 6.169 3.847 10.843 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.846 5.412 9.632 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.694 3.852 8.789 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.851 5.288 8.161 1.00 8.99 H new ATOM 748 N GLY A 47 3.963 5.744 10.757 1.00 9.35 N ATOM 749 CA GLY A 47 3.301 6.969 11.216 1.00 11.68 C ATOM 750 C GLY A 47 2.692 7.835 10.104 1.00 11.14 C ATOM 751 O GLY A 47 2.234 8.930 10.333 1.00 13.93 O ATOM 0 H GLY A 47 3.354 4.926 10.726 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.512 6.696 11.917 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.024 7.569 11.768 1.00 11.68 H new ATOM 755 N LYS A 48 2.812 7.359 8.839 1.00 10.47 N ATOM 756 CA LYS A 48 2.496 8.079 7.627 1.00 8.82 C ATOM 757 C LYS A 48 1.488 7.296 6.798 1.00 7.68 C ATOM 758 O LYS A 48 1.597 6.086 6.610 1.00 6.47 O ATOM 759 CB LYS A 48 3.831 8.245 6.845 1.00 9.74 C ATOM 760 CG LYS A 48 4.981 8.946 7.559 1.00 14.14 C ATOM 761 CD LYS A 48 6.235 8.842 6.695 1.00 16.32 C ATOM 762 CE LYS A 48 7.482 9.327 7.402 1.00 20.04 C ATOM 763 NZ LYS A 48 8.651 8.950 6.582 1.00 23.92 N ATOM 0 H LYS A 48 3.150 6.415 8.652 1.00 10.47 H new ATOM 0 HA LYS A 48 2.052 9.049 7.850 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.173 7.253 6.549 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.618 8.796 5.929 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.732 9.992 7.738 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.155 8.489 8.533 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.376 7.804 6.392 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.091 9.423 5.784 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.446 10.408 7.539 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.554 8.882 8.395 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.522 9.274 7.049 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.680 7.916 6.474 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.575 9.394 5.645 1.00 23.92 H new ATOM 777 N GLN A 49 0.503 8.032 6.172 1.00 8.89 N ATOM 778 CA GLN A 49 -0.353 7.491 5.093 1.00 7.18 C ATOM 779 C GLN A 49 0.373 7.701 3.754 1.00 8.23 C ATOM 780 O GLN A 49 0.599 8.837 3.363 1.00 9.70 O ATOM 781 CB GLN A 49 -1.650 8.228 5.052 1.00 11.67 C ATOM 782 CG GLN A 49 -2.616 7.836 3.888 1.00 15.82 C ATOM 783 CD GLN A 49 -3.833 8.738 3.973 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.422 8.783 5.070 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.177 9.417 2.868 1.00 20.67 N ATOM 0 H GLN A 49 0.296 9.002 6.410 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.546 6.433 5.273 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.167 8.069 5.998 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.438 9.295 4.980 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.120 7.953 2.924 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.909 6.789 3.971 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.629 9.313 2.014 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.987 10.037 2.882 1.00 20.67 H new ATOM 794 N LEU A 50 0.809 6.610 3.115 1.00 6.51 N ATOM 795 CA LEU A 50 1.759 6.691 2.037 1.00 7.41 C ATOM 796 C LEU A 50 1.093 7.310 0.765 1.00 8.27 C ATOM 797 O LEU A 50 0.111 6.872 0.190 1.00 8.34 O ATOM 798 CB LEU A 50 2.371 5.262 1.708 1.00 7.13 C ATOM 799 CG LEU A 50 2.923 4.427 2.888 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.057 3.001 2.485 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.164 4.988 3.538 1.00 9.11 C ATOM 0 H LEU A 50 0.508 5.662 3.339 1.00 6.51 H new ATOM 0 HA LEU A 50 2.574 7.342 2.353 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.600 4.673 1.212 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.178 5.400 0.989 1.00 7.13 H new ATOM 0 HG LEU A 50 2.185 4.489 3.688 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.446 2.421 3.322 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.081 2.611 2.196 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.742 2.924 1.641 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.475 4.335 4.353 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.964 5.053 2.800 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.951 5.982 3.931 1.00 9.11 H new ATOM 813 N GLU A 51 1.668 8.383 0.312 1.00 9.43 N ATOM 814 CA GLU A 51 1.105 9.156 -0.789 1.00 11.90 C ATOM 815 C GLU A 51 1.553 8.625 -2.138 1.00 11.49 C ATOM 816 O GLU A 51 2.663 8.245 -2.426 1.00 9.88 O ATOM 817 CB GLU A 51 1.402 10.644 -0.703 1.00 16.56 C ATOM 818 CG GLU A 51 0.436 11.520 -1.545 1.00 26.06 C ATOM 819 CD GLU A 51 0.625 13.015 -1.369 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.026 13.550 -0.495 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.406 13.662 -2.118 1.00 32.13 O ATOM 0 H GLU A 51 2.540 8.759 0.685 1.00 9.43 H new ATOM 0 HA GLU A 51 0.026 9.034 -0.694 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.348 10.957 0.340 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.424 10.822 -1.036 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.566 11.272 -2.598 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.590 11.263 -1.281 1.00 26.06 H new ATOM 828 N ASP A 52 0.550 8.599 -3.075 1.00 12.71 N ATOM 829 CA ASP A 52 0.423 7.988 -4.360 1.00 16.56 C ATOM 830 C ASP A 52 1.571 8.352 -5.293 1.00 15.83 C ATOM 831 O ASP A 52 2.129 7.432 -5.892 1.00 17.21 O ATOM 832 CB ASP A 52 -0.906 8.341 -5.023 1.00 21.05 C ATOM 833 CG ASP A 52 -2.037 7.852 -4.127 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.377 8.530 -3.098 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.518 6.714 -4.350 1.00 25.82 O ATOM 0 H ASP A 52 -0.311 9.105 -2.866 1.00 12.71 H new ATOM 0 HA ASP A 52 0.457 6.913 -4.184 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.980 9.418 -5.173 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.974 7.876 -6.007 1.00 21.05 H new ATOM 840 N GLY A 53 1.913 9.674 -5.351 1.00 15.00 N ATOM 841 CA GLY A 53 2.985 10.177 -6.307 1.00 11.77 C ATOM 842 C GLY A 53 4.427 9.910 -5.859 1.00 11.10 C ATOM 843 O GLY A 53 5.376 10.132 -6.616 1.00 11.25 O ATOM 0 H GLY A 53 1.487 10.399 -4.774 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.830 9.712 -7.280 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.855 11.251 -6.443 1.00 11.77 H new ATOM 847 N ARG A 54 4.562 9.335 -4.644 1.00 8.53 N ATOM 848 CA ARG A 54 5.855 8.969 -4.037 1.00 9.05 C ATOM 849 C ARG A 54 6.127 7.506 -4.204 1.00 8.96 C ATOM 850 O ARG A 54 5.232 6.757 -4.575 1.00 11.60 O ATOM 851 CB ARG A 54 5.823 9.281 -2.507 1.00 7.97 C ATOM 852 CG ARG A 54 5.583 10.799 -2.141 1.00 9.62 C ATOM 853 CD ARG A 54 6.648 11.796 -2.571 1.00 12.20 C ATOM 854 NE ARG A 54 6.160 13.185 -2.154 1.00 18.23 N ATOM 855 CZ ARG A 54 6.696 14.349 -2.555 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.604 14.418 -3.511 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.149 15.442 -2.038 1.00 23.38 N ATOM 0 H ARG A 54 3.763 9.110 -4.051 1.00 8.53 H new ATOM 0 HA ARG A 54 6.635 9.546 -4.534 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.037 8.683 -2.046 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.767 8.961 -2.066 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.635 11.107 -2.582 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.470 10.872 -1.059 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.603 11.566 -2.100 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.805 11.751 -3.649 1.00 12.20 H new ATOM 0 HE ARG A 54 5.363 13.230 -1.520 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.923 13.567 -3.974 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.987 15.322 -3.787 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.373 15.362 -1.381 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.505 16.362 -2.297 1.00 23.38 H new ATOM 871 N THR A 55 7.400 7.095 -4.049 1.00 9.05 N ATOM 872 CA THR A 55 7.881 5.719 -4.196 1.00 9.03 C ATOM 873 C THR A 55 8.085 4.994 -2.865 1.00 8.15 C ATOM 874 O THR A 55 8.106 5.596 -1.793 1.00 5.91 O ATOM 875 CB THR A 55 9.192 5.528 -4.985 1.00 11.15 C ATOM 876 OG1 THR A 55 10.261 6.214 -4.366 1.00 11.95 O ATOM 877 CG2 THR A 55 9.022 5.968 -6.482 1.00 11.71 C ATOM 0 H THR A 55 8.148 7.745 -3.808 1.00 9.05 H new ATOM 0 HA THR A 55 7.060 5.291 -4.771 1.00 9.03 H new ATOM 0 HB THR A 55 9.433 4.465 -4.980 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.055 7.171 -4.324 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.963 5.822 -7.013 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.243 5.367 -6.952 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.742 7.021 -6.522 1.00 11.71 H new ATOM 885 N LEU A 56 8.257 3.695 -2.934 1.00 6.91 N ATOM 886 CA LEU A 56 8.679 2.853 -1.793 1.00 8.29 C ATOM 887 C LEU A 56 9.927 3.252 -1.200 1.00 8.05 C ATOM 888 O LEU A 56 10.052 3.256 0.007 1.00 10.17 O ATOM 889 CB LEU A 56 8.723 1.370 -2.196 1.00 6.60 C ATOM 890 CG LEU A 56 7.428 0.630 -2.455 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.715 -0.872 -2.645 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.335 0.844 -1.364 1.00 8.64 C ATOM 0 H LEU A 56 8.110 3.165 -3.793 1.00 6.91 H new ATOM 0 HA LEU A 56 7.921 2.999 -1.023 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.329 1.295 -3.099 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.254 0.833 -1.410 1.00 6.60 H new ATOM 0 HG LEU A 56 7.012 1.056 -3.368 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.780 -1.400 -2.831 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.385 -1.010 -3.494 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.183 -1.270 -1.745 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.441 0.279 -1.628 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.710 0.500 -0.400 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.088 1.904 -1.299 1.00 8.64 H new ATOM 904 N SER A 57 10.923 3.621 -2.021 1.00 8.92 N ATOM 905 CA SER A 57 12.156 4.237 -1.555 1.00 9.00 C ATOM 906 C SER A 57 12.084 5.507 -0.770 1.00 9.44 C ATOM 907 O SER A 57 12.715 5.646 0.240 1.00 10.91 O ATOM 908 CB SER A 57 13.141 4.474 -2.683 1.00 10.32 C ATOM 909 OG SER A 57 14.393 4.833 -2.103 1.00 13.59 O ATOM 0 H SER A 57 10.886 3.495 -3.033 1.00 8.92 H new ATOM 0 HA SER A 57 12.479 3.473 -0.848 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.246 3.577 -3.293 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.784 5.266 -3.341 1.00 10.32 H new ATOM 0 HG SER A 57 15.049 4.991 -2.813 1.00 13.59 H new ATOM 915 N ASP A 58 11.158 6.450 -1.131 1.00 9.11 N ATOM 916 CA ASP A 58 10.982 7.740 -0.502 1.00 7.91 C ATOM 917 C ASP A 58 10.604 7.562 1.008 1.00 9.12 C ATOM 918 O ASP A 58 10.981 8.266 1.937 1.00 8.61 O ATOM 919 CB ASP A 58 9.867 8.568 -1.112 1.00 8.41 C ATOM 920 CG ASP A 58 10.369 8.944 -2.483 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.382 9.658 -2.527 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.682 8.638 -3.500 1.00 11.70 O ATOM 0 H ASP A 58 10.505 6.298 -1.899 1.00 9.11 H new ATOM 0 HA ASP A 58 11.934 8.252 -0.643 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.940 7.998 -1.173 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.658 9.453 -0.511 1.00 8.41 H new ATOM 927 N TYR A 59 9.811 6.512 1.342 1.00 7.97 N ATOM 928 CA TYR A 59 9.412 6.148 2.711 1.00 8.45 C ATOM 929 C TYR A 59 10.366 5.139 3.364 1.00 10.98 C ATOM 930 O TYR A 59 10.057 4.572 4.404 1.00 12.95 O ATOM 931 CB TYR A 59 7.999 5.529 2.696 1.00 7.94 C ATOM 932 CG TYR A 59 7.002 6.518 2.345 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.640 7.599 3.205 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.243 6.488 1.119 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.750 8.624 2.836 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.371 7.499 0.766 1.00 6.52 C ATOM 937 CZ TYR A 59 5.187 8.602 1.577 1.00 6.76 C ATOM 938 OH TYR A 59 4.178 9.499 1.215 1.00 7.63 O ATOM 0 H TYR A 59 9.424 5.881 0.640 1.00 7.97 H new ATOM 0 HA TYR A 59 9.438 7.068 3.294 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.967 4.706 1.982 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.771 5.110 3.676 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.074 7.631 4.194 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.361 5.645 0.454 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.511 9.417 3.529 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.823 7.426 -0.162 1.00 6.52 H new ATOM 0 HH TYR A 59 4.231 9.681 0.253 1.00 7.63 H new ATOM 948 N ASN A 60 11.520 4.810 2.730 1.00 12.38 N ATOM 949 CA ASN A 60 12.534 3.775 3.109 1.00 13.94 C ATOM 950 C ASN A 60 12.012 2.358 3.277 1.00 14.16 C ATOM 951 O ASN A 60 12.433 1.672 4.206 1.00 14.26 O ATOM 952 CB ASN A 60 13.383 4.293 4.292 1.00 19.23 C ATOM 953 CG ASN A 60 14.181 5.541 3.922 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.156 5.549 3.172 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.661 6.721 4.393 1.00 24.09 N ATOM 0 H ASN A 60 11.793 5.294 1.875 1.00 12.38 H new ATOM 0 HA ASN A 60 13.187 3.645 2.246 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.730 4.517 5.136 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.067 3.509 4.618 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.083 7.609 4.121 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.852 6.710 5.015 1.00 24.09 H new ATOM 962 N ILE A 61 11.054 1.910 2.432 1.00 11.08 N ATOM 963 CA ILE A 61 10.444 0.622 2.635 1.00 11.78 C ATOM 964 C ILE A 61 11.447 -0.456 2.084 1.00 13.74 C ATOM 965 O ILE A 61 11.938 -0.470 0.909 1.00 14.60 O ATOM 966 CB ILE A 61 9.019 0.524 2.054 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.124 1.545 2.796 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.451 -0.923 2.143 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.698 1.621 2.257 1.00 11.42 C ATOM 0 H ILE A 61 10.708 2.428 1.624 1.00 11.08 H new ATOM 0 HA ILE A 61 10.276 0.444 3.697 1.00 11.78 H new ATOM 0 HB ILE A 61 9.041 0.764 0.991 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.089 1.282 3.853 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.581 2.532 2.728 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.446 -0.946 1.723 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.094 -1.601 1.583 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.415 -1.236 3.186 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.132 2.358 2.827 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.721 1.914 1.207 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.221 0.645 2.351 1.00 11.42 H new ATOM 981 N GLN A 62 11.738 -1.419 2.986 1.00 13.97 N ATOM 982 CA GLN A 62 12.718 -2.499 2.896 1.00 15.52 C ATOM 983 C GLN A 62 12.029 -3.778 2.456 1.00 13.94 C ATOM 984 O GLN A 62 10.797 -3.831 2.399 1.00 12.15 O ATOM 985 CB GLN A 62 13.347 -2.797 4.273 1.00 19.53 C ATOM 986 CG GLN A 62 14.685 -3.568 4.375 1.00 26.38 C ATOM 987 CD GLN A 62 15.311 -3.518 5.815 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.936 -2.486 6.184 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.155 -4.552 6.716 1.00 32.71 N ATOM 0 H GLN A 62 11.240 -1.454 3.876 1.00 13.97 H new ATOM 0 HA GLN A 62 13.483 -2.182 2.187 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.488 -1.840 4.776 1.00 19.53 H new ATOM 0 HB3 GLN A 62 12.609 -3.355 4.850 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.522 -4.608 4.091 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.395 -3.150 3.661 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.654 -5.397 6.441 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.541 -4.471 7.657 1.00 32.71 H new ATOM 998 N LYS A 63 12.778 -4.849 2.068 1.00 11.73 N ATOM 999 CA LYS A 63 12.290 -6.197 1.892 1.00 11.97 C ATOM 1000 C LYS A 63 11.677 -6.780 3.167 1.00 10.41 C ATOM 1001 O LYS A 63 12.119 -6.532 4.296 1.00 9.59 O ATOM 1002 CB LYS A 63 13.425 -7.071 1.288 1.00 13.73 C ATOM 1003 CG LYS A 63 14.536 -7.614 2.229 1.00 16.98 C ATOM 1004 CD LYS A 63 15.591 -8.462 1.512 1.00 20.19 C ATOM 1005 CE LYS A 63 15.444 -9.937 1.739 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.686 -10.320 3.158 1.00 25.97 N ATOM 0 H LYS A 63 13.775 -4.765 1.868 1.00 11.73 H new ATOM 0 HA LYS A 63 11.459 -6.185 1.187 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.958 -7.927 0.801 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.911 -6.486 0.507 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.029 -6.773 2.717 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.074 -8.212 3.014 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.537 -8.262 0.442 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.581 -8.150 1.845 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.441 -10.249 1.447 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.143 -10.472 1.097 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.875 -11.341 3.215 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.506 -9.795 3.524 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.846 -10.092 3.727 1.00 25.97 H new ATOM 1020 N GLU A 64 10.617 -7.594 3.023 1.00 10.04 N ATOM 1021 CA GLU A 64 9.889 -8.355 4.010 1.00 10.94 C ATOM 1022 C GLU A 64 9.232 -7.399 5.015 1.00 9.74 C ATOM 1023 O GLU A 64 8.904 -7.743 6.132 1.00 9.42 O ATOM 1024 CB GLU A 64 10.657 -9.589 4.629 1.00 18.31 C ATOM 1025 CG GLU A 64 10.957 -10.714 3.555 1.00 24.16 C ATOM 1026 CD GLU A 64 11.555 -11.896 4.275 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.148 -11.748 5.386 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.547 -13.019 3.657 1.00 31.72 O ATOM 0 H GLU A 64 10.216 -7.739 2.096 1.00 10.04 H new ATOM 0 HA GLU A 64 9.087 -8.881 3.493 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.596 -9.248 5.065 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.064 -10.013 5.440 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.041 -11.004 3.041 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.645 -10.342 2.795 1.00 24.16 H new ATOM 1035 N SER A 65 8.987 -6.140 4.615 1.00 6.85 N ATOM 1036 CA SER A 65 8.201 -5.114 5.340 1.00 6.90 C ATOM 1037 C SER A 65 6.740 -5.245 5.106 1.00 4.72 C ATOM 1038 O SER A 65 6.277 -5.854 4.129 1.00 3.91 O ATOM 1039 CB SER A 65 8.829 -3.766 5.070 1.00 7.28 C ATOM 1040 OG SER A 65 8.459 -2.752 5.974 1.00 10.56 O ATOM 0 H SER A 65 9.349 -5.786 3.730 1.00 6.85 H new ATOM 0 HA SER A 65 8.250 -5.260 6.419 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.913 -3.875 5.091 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.560 -3.451 4.062 1.00 7.28 H new ATOM 0 HG SER A 65 8.909 -1.916 5.730 1.00 10.56 H new ATOM 1046 N THR A 66 5.957 -4.689 6.099 1.00 4.48 N ATOM 1047 CA THR A 66 4.567 -4.801 6.274 1.00 3.80 C ATOM 1048 C THR A 66 3.937 -3.399 6.354 1.00 4.60 C ATOM 1049 O THR A 66 4.370 -2.553 7.091 1.00 5.33 O ATOM 1050 CB THR A 66 4.185 -5.456 7.596 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.790 -6.758 7.632 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.702 -5.734 7.684 1.00 3.40 C ATOM 0 H THR A 66 6.377 -4.113 6.829 1.00 4.48 H new ATOM 0 HA THR A 66 4.218 -5.396 5.430 1.00 3.80 H new ATOM 0 HB THR A 66 4.500 -4.784 8.394 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.561 -7.202 8.475 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.476 -6.201 8.643 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.151 -4.798 7.597 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.409 -6.404 6.876 1.00 3.40 H new ATOM 1060 N LEU A 67 2.798 -3.242 5.603 1.00 4.17 N ATOM 1061 CA LEU A 67 1.935 -2.094 5.608 1.00 3.85 C ATOM 1062 C LEU A 67 0.645 -2.570 6.245 1.00 3.80 C ATOM 1063 O LEU A 67 0.274 -3.768 6.250 1.00 5.54 O ATOM 1064 CB LEU A 67 1.766 -1.595 4.138 1.00 7.18 C ATOM 1065 CG LEU A 67 2.928 -1.448 3.265 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.503 -0.863 1.866 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.087 -0.699 3.901 1.00 11.66 C ATOM 0 H LEU A 67 2.475 -3.966 4.961 1.00 4.17 H new ATOM 0 HA LEU A 67 2.319 -1.243 6.170 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.077 -2.280 3.643 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.273 -0.624 4.183 1.00 7.18 H new ATOM 0 HG LEU A 67 3.325 -2.449 3.097 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.383 -0.762 1.231 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.789 -1.537 1.392 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.042 0.115 2.005 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.911 -0.632 3.190 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.764 0.304 4.178 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.419 -1.232 4.792 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.177 -1.617 6.742 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.477 -1.864 7.363 1.00 4.17 C ATOM 1081 C HIS A 68 -2.438 -1.237 6.371 1.00 5.32 C ATOM 1082 O HIS A 68 -2.167 -0.129 5.918 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.664 -1.118 8.741 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.653 -1.521 9.780 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.680 -1.138 9.741 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.735 -2.339 10.843 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.297 -1.672 10.743 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.515 -2.481 11.432 1.00 16.30 N ATOM 0 H HIS A 68 0.064 -0.626 6.716 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.615 -2.925 7.570 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.596 -0.043 8.576 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.665 -1.319 9.122 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.640 -2.816 11.189 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.331 -1.479 10.988 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.771 -3.077 12.220 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.439 -1.980 5.881 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.414 -1.350 4.869 1.00 3.97 C ATOM 1098 C LEU A 69 -5.691 -0.878 5.516 1.00 5.07 C ATOM 1099 O LEU A 69 -6.464 -1.697 6.069 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.581 -2.312 3.651 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.678 -1.911 2.601 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.152 -0.829 1.724 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.036 -3.037 1.704 1.00 9.96 C ATOM 0 H LEU A 69 -3.622 -2.954 6.122 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.997 -0.425 4.471 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.623 -2.384 3.136 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.815 -3.307 4.029 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.555 -1.600 3.169 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.912 -0.550 0.995 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.895 0.039 2.331 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.262 -1.183 1.203 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.798 -2.710 0.996 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.150 -3.364 1.159 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.423 -3.866 2.297 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.057 0.474 5.466 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.403 1.013 5.872 1.00 6.26 C ATOM 1117 C VAL A 70 -8.158 1.482 4.645 1.00 9.22 C ATOM 1118 O VAL A 70 -7.627 2.081 3.704 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.320 2.047 6.985 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.139 1.238 8.240 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.351 3.103 6.719 1.00 8.54 C ATOM 0 H VAL A 70 -5.419 1.201 5.143 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.980 0.203 6.318 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.220 2.654 7.083 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.069 1.907 9.097 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.991 0.571 8.369 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.225 0.649 8.164 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.342 3.807 7.551 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.359 2.666 6.602 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.626 3.627 5.804 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.445 1.073 4.620 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.323 1.347 3.444 1.00 16.06 C ATOM 1133 C LEU A 71 -11.321 2.503 3.851 1.00 18.09 C ATOM 1134 O LEU A 71 -12.059 2.429 4.808 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.068 0.042 3.070 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.176 -1.050 2.501 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.976 -2.236 2.094 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.297 -0.563 1.328 1.00 19.57 C ATOM 0 H LEU A 71 -9.898 0.563 5.378 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.754 1.667 2.571 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.571 -0.342 3.958 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.844 0.277 2.341 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.498 -1.338 3.305 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.313 -3.001 1.691 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.504 -2.634 2.961 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.698 -1.944 1.332 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.684 -1.388 0.966 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.935 -0.203 0.520 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.652 0.247 1.669 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.246 3.596 3.074 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.083 4.753 3.071 1.00 25.83 C ATOM 1152 C ARG A 72 -13.542 4.428 2.599 1.00 27.74 C ATOM 1153 O ARG A 72 -13.703 3.869 1.494 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.526 5.897 2.176 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.317 7.289 2.305 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.792 8.361 1.390 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.639 9.561 1.482 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.637 10.491 0.517 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.700 10.391 -0.462 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.506 11.482 0.488 1.00 35.02 N ATOM 0 H ARG A 72 -10.514 3.674 2.368 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.099 5.088 4.108 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.479 6.064 2.431 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.553 5.573 1.136 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.372 7.121 2.088 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.256 7.639 3.335 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.765 8.609 1.659 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.773 7.997 0.363 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.240 9.687 2.297 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.027 9.625 -0.447 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.670 11.082 -1.212 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.214 11.561 1.218 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.470 12.170 -0.265 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.647 4.872 3.272 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.975 4.736 2.804 1.00 30.76 C ATOM 1176 C LEU A 73 -16.472 6.161 2.616 1.00 32.18 C ATOM 1177 O LEU A 73 -15.902 7.128 3.097 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.942 4.080 3.897 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.612 2.570 4.144 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.549 1.937 5.123 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.664 1.641 2.945 1.00 29.11 C ATOM 0 H LEU A 73 -14.587 5.341 4.176 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.983 4.111 1.911 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.853 4.628 4.835 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.977 4.176 3.569 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.582 2.653 4.491 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.279 0.890 5.261 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.483 2.457 6.079 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.569 2.002 4.744 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.415 0.627 3.259 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.667 1.652 2.519 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.948 1.975 2.195 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.580 6.332 1.884 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.017 7.643 1.422 1.00 35.33 C ATOM 1195 C ARG A 74 -18.293 8.538 2.582 1.00 36.22 C ATOM 1196 O ARG A 74 -18.018 9.729 2.473 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.280 7.472 0.544 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.204 6.492 -0.604 1.00 38.62 C ATOM 1199 CD ARG A 74 -20.442 6.605 -1.515 1.00 39.75 C ATOM 1200 NE ARG A 74 -20.352 5.524 -2.575 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.748 5.653 -3.784 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -19.194 6.705 -4.305 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -19.604 4.520 -4.500 1.00 41.93 N ATOM 0 H ARG A 74 -18.191 5.567 1.600 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.228 8.104 0.828 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.102 7.168 1.192 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.541 8.449 0.136 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.302 6.679 -1.187 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.127 5.477 -0.215 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -21.355 6.489 -0.931 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -20.483 7.590 -1.980 1.00 39.75 H new ATOM 0 HE ARG A 74 -20.782 4.624 -2.361 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.178 7.583 -3.786 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -18.775 6.654 -5.233 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -19.941 3.633 -4.125 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.158 4.549 -5.417 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.840 7.978 3.697 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.055 8.734 4.956 1.00 36.07 C ATOM 1219 C GLY A 75 -17.965 8.710 5.907 1.00 36.16 C ATOM 1220 O GLY A 75 -18.090 9.419 6.917 1.00 36.26 O ATOM 0 H GLY A 75 -19.139 7.004 3.745 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.265 9.773 4.701 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.946 8.340 5.445 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.870 7.976 5.705 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.695 7.772 6.583 1.00 36.19 C ATOM 1226 C GLY A 76 -14.806 6.620 6.183 1.00 36.20 C ATOM 1227 O GLY A 76 -14.038 6.709 5.233 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.822 5.559 6.912 1.00 0.00 O ATOM 0 H GLY A 76 -16.764 7.452 4.836 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.101 8.686 6.592 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.044 7.608 7.603 1.00 36.19 H new TER 1232 GLY A 76