USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 55 THR OG1 : rot 129:sc= 1.36 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.994 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -174:sc= 2.46 (180deg=2.41) USER MOD Single : A 2 GLN : amide:sc= -0.189 K(o=-0.19,f=-2.1!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0592 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 1.21 (180deg=1.04) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.0385 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0355 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.236 K(o=-0.24,f=-0.93) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 2.15 (180deg=0.943) USER MOD Single : A 29 LYS NZ :NH3+ 139:sc= 0.737 (180deg=0.0509) USER MOD Single : A 31 GLN : amide:sc= -0.0725 X(o=-0.073,f=-0.29) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= 1.74 K(o=1.7,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0995 K(o=-0.099,f=-2.3!) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.611 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 82:sc= 1.22 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 1.21 K(o=1.2,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.804 -7.227 -4.304 1.00 9.67 N ATOM 2 CA MET A 1 11.735 -7.429 -2.944 1.00 10.38 C ATOM 3 C MET A 1 10.277 -7.706 -2.591 1.00 9.62 C ATOM 4 O MET A 1 9.326 -7.336 -3.276 1.00 9.62 O ATOM 5 CB MET A 1 12.258 -6.187 -2.120 1.00 13.77 C ATOM 6 CG MET A 1 11.490 -4.880 -2.076 1.00 16.29 C ATOM 7 SD MET A 1 12.409 -3.744 -0.979 1.00 17.17 S ATOM 8 CE MET A 1 10.948 -2.785 -0.442 1.00 16.11 C ATOM 0 H1 MET A 1 12.799 -7.136 -4.591 1.00 9.67 H new ATOM 0 H2 MET A 1 11.374 -8.035 -4.797 1.00 9.67 H new ATOM 0 H3 MET A 1 11.291 -6.357 -4.552 1.00 9.67 H new ATOM 0 HA MET A 1 12.378 -8.269 -2.681 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.376 -6.519 -1.089 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.255 -5.955 -2.496 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.396 -4.456 -3.076 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.479 -5.041 -1.702 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.260 -2.007 0.254 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.474 -2.327 -1.310 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.238 -3.449 0.050 1.00 16.11 H new ATOM 20 N GLN A 2 10.011 -8.458 -1.505 1.00 9.27 N ATOM 21 CA GLN A 2 8.619 -8.675 -1.126 1.00 9.07 C ATOM 22 C GLN A 2 8.231 -7.459 -0.320 1.00 8.72 C ATOM 23 O GLN A 2 9.108 -6.939 0.356 1.00 8.22 O ATOM 24 CB GLN A 2 8.419 -9.978 -0.299 1.00 14.46 C ATOM 25 CG GLN A 2 8.907 -11.294 -1.125 1.00 17.01 C ATOM 26 CD GLN A 2 8.327 -11.323 -2.548 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.129 -11.605 -2.825 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.250 -11.082 -3.516 1.00 19.49 N ATOM 0 H GLN A 2 10.708 -8.902 -0.907 1.00 9.27 H new ATOM 0 HA GLN A 2 7.995 -8.803 -2.010 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.977 -9.906 0.635 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.367 -10.084 -0.034 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.996 -11.308 -1.176 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.601 -12.193 -0.590 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.211 -10.856 -3.259 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.982 -11.127 -4.499 1.00 19.49 H new ATOM 37 N ILE A 3 6.917 -7.164 -0.274 1.00 5.87 N ATOM 38 CA ILE A 3 6.316 -6.461 0.903 1.00 5.07 C ATOM 39 C ILE A 3 5.157 -7.372 1.291 1.00 4.01 C ATOM 40 O ILE A 3 4.560 -8.107 0.499 1.00 4.61 O ATOM 41 CB ILE A 3 5.815 -5.072 0.547 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.018 -5.069 -0.744 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.087 -4.202 0.661 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.304 -3.775 -1.010 1.00 10.83 C ATOM 0 H ILE A 3 6.254 -7.391 -1.015 1.00 5.87 H new ATOM 0 HA ILE A 3 7.037 -6.301 1.705 1.00 5.07 H new ATOM 0 HB ILE A 3 5.055 -4.649 1.204 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.690 -5.281 -1.576 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.287 -5.877 -0.711 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.842 -3.167 0.423 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.476 -4.258 1.677 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.841 -4.566 -0.037 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.756 -3.848 -1.949 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.606 -3.571 -0.198 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.031 -2.965 -1.076 1.00 10.83 H new ATOM 56 N PHE A 4 4.717 -7.209 2.570 1.00 4.55 N ATOM 57 CA PHE A 4 3.538 -7.882 3.141 1.00 4.68 C ATOM 58 C PHE A 4 2.456 -6.892 3.373 1.00 5.30 C ATOM 59 O PHE A 4 2.599 -5.993 4.172 1.00 5.58 O ATOM 60 CB PHE A 4 3.831 -8.558 4.485 1.00 4.83 C ATOM 61 CG PHE A 4 4.674 -9.845 4.324 1.00 7.97 C ATOM 62 CD1 PHE A 4 6.046 -9.735 4.138 1.00 8.34 C ATOM 63 CD2 PHE A 4 4.050 -11.079 4.454 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.800 -10.901 4.035 1.00 10.61 C ATOM 65 CE2 PHE A 4 4.861 -12.186 4.495 1.00 9.10 C ATOM 66 CZ PHE A 4 6.217 -12.166 4.189 1.00 8.90 C ATOM 0 H PHE A 4 5.186 -6.594 3.235 1.00 4.55 H new ATOM 0 HA PHE A 4 3.244 -8.645 2.420 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.360 -7.859 5.133 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.891 -8.802 4.979 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.518 -8.766 4.075 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.975 -11.164 4.520 1.00 6.69 H new ATOM 0 HE1 PHE A 4 7.858 -10.829 3.832 1.00 10.61 H new ATOM 0 HE2 PHE A 4 4.419 -13.129 4.782 1.00 9.10 H new ATOM 0 HZ PHE A 4 6.789 -13.075 4.076 1.00 8.90 H new ATOM 76 N VAL A 5 1.311 -7.009 2.690 1.00 4.44 N ATOM 77 CA VAL A 5 0.194 -6.090 2.899 1.00 3.87 C ATOM 78 C VAL A 5 -0.747 -6.757 3.836 1.00 4.93 C ATOM 79 O VAL A 5 -1.150 -7.918 3.692 1.00 6.84 O ATOM 80 CB VAL A 5 -0.546 -5.761 1.535 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.838 -4.949 1.810 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.407 -4.854 0.736 1.00 9.13 C ATOM 0 H VAL A 5 1.137 -7.730 1.990 1.00 4.44 H new ATOM 0 HA VAL A 5 0.558 -5.145 3.303 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.802 -6.681 1.009 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.337 -4.729 0.866 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.505 -5.531 2.446 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.581 -4.016 2.311 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.052 -4.594 -0.218 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.605 -3.945 1.303 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.344 -5.380 0.556 1.00 9.13 H new ATOM 92 N LYS A 6 -1.197 -5.988 4.841 1.00 6.04 N ATOM 93 CA LYS A 6 -2.073 -6.498 5.906 1.00 6.12 C ATOM 94 C LYS A 6 -3.387 -5.767 6.072 1.00 6.57 C ATOM 95 O LYS A 6 -3.487 -4.595 6.323 1.00 5.76 O ATOM 96 CB LYS A 6 -1.254 -6.521 7.188 1.00 7.45 C ATOM 97 CG LYS A 6 -1.773 -7.517 8.292 1.00 11.12 C ATOM 98 CD LYS A 6 -0.754 -7.491 9.443 1.00 14.54 C ATOM 99 CE LYS A 6 -0.750 -8.792 10.261 1.00 18.84 C ATOM 100 NZ LYS A 6 0.157 -8.627 11.427 1.00 20.55 N ATOM 0 H LYS A 6 -0.964 -5.000 4.937 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.399 -7.500 5.626 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.225 -6.782 6.939 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.235 -5.515 7.607 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.760 -7.219 8.645 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.870 -8.524 7.887 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.243 -7.319 9.037 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.978 -6.653 10.103 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.759 -9.027 10.599 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.419 -9.625 9.641 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.166 -9.504 11.987 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.120 -8.421 11.092 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.179 -7.841 12.020 1.00 20.55 H new ATOM 114 N THR A 7 -4.476 -6.523 5.970 1.00 7.41 N ATOM 115 CA THR A 7 -5.841 -5.977 6.011 1.00 7.48 C ATOM 116 C THR A 7 -6.369 -5.728 7.484 1.00 8.75 C ATOM 117 O THR A 7 -5.947 -6.367 8.453 1.00 8.58 O ATOM 118 CB THR A 7 -6.823 -6.685 5.195 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.175 -7.941 5.714 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.293 -6.871 3.760 1.00 9.17 C ATOM 0 H THR A 7 -4.443 -7.536 5.856 1.00 7.41 H new ATOM 0 HA THR A 7 -5.733 -5.003 5.533 1.00 7.48 H new ATOM 0 HB THR A 7 -7.719 -6.064 5.198 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.835 -8.364 5.126 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.036 -7.400 3.163 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.098 -5.895 3.315 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.369 -7.449 3.785 1.00 9.17 H new ATOM 128 N LEU A 8 -7.393 -4.846 7.641 1.00 9.84 N ATOM 129 CA LEU A 8 -7.971 -4.387 8.881 1.00 14.15 C ATOM 130 C LEU A 8 -8.659 -5.539 9.687 1.00 17.37 C ATOM 131 O LEU A 8 -8.597 -5.572 10.920 1.00 17.01 O ATOM 132 CB LEU A 8 -8.963 -3.262 8.656 1.00 16.63 C ATOM 133 CG LEU A 8 -9.592 -2.497 9.797 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.624 -1.451 10.371 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.859 -1.654 9.473 1.00 18.59 C ATOM 0 H LEU A 8 -7.850 -4.423 6.833 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.137 -4.011 9.474 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.464 -2.527 8.025 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.782 -3.680 8.071 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.856 -3.313 10.469 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.108 -0.918 11.190 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.728 -1.949 10.741 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.349 -0.742 9.590 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.207 -1.158 10.379 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.615 -0.905 8.720 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.644 -2.308 9.093 1.00 18.59 H new ATOM 147 N THR A 9 -9.314 -6.496 8.952 1.00 18.33 N ATOM 148 CA THR A 9 -10.015 -7.642 9.515 1.00 19.24 C ATOM 149 C THR A 9 -9.152 -8.876 9.400 1.00 19.48 C ATOM 150 O THR A 9 -9.652 -9.972 9.634 1.00 23.14 O ATOM 151 CB THR A 9 -11.395 -7.875 8.958 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.282 -8.055 7.542 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.344 -6.670 9.191 1.00 19.70 C ATOM 0 H THR A 9 -9.355 -6.468 7.933 1.00 18.33 H new ATOM 0 HA THR A 9 -10.187 -7.408 10.566 1.00 19.24 H new ATOM 0 HB THR A 9 -11.810 -8.746 9.465 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.171 -8.210 7.160 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.324 -6.892 8.770 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.442 -6.486 10.261 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.933 -5.784 8.706 1.00 19.70 H new ATOM 161 N GLY A 10 -7.911 -8.721 9.003 1.00 19.43 N ATOM 162 CA GLY A 10 -6.994 -9.866 8.863 1.00 18.74 C ATOM 163 C GLY A 10 -7.005 -10.480 7.472 1.00 17.62 C ATOM 164 O GLY A 10 -8.111 -10.858 6.965 1.00 19.74 O ATOM 0 H GLY A 10 -7.497 -7.819 8.767 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.981 -9.542 9.101 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.264 -10.630 9.592 1.00 18.74 H new ATOM 168 N LYS A 11 -5.802 -10.729 6.985 1.00 13.56 N ATOM 169 CA LYS A 11 -5.434 -11.180 5.643 1.00 11.91 C ATOM 170 C LYS A 11 -4.109 -10.547 5.318 1.00 10.18 C ATOM 171 O LYS A 11 -4.056 -9.311 5.174 1.00 9.10 O ATOM 172 CB LYS A 11 -6.486 -10.915 4.460 1.00 13.43 C ATOM 173 CG LYS A 11 -6.151 -11.687 3.138 1.00 16.69 C ATOM 174 CD LYS A 11 -7.105 -11.347 1.971 1.00 17.92 C ATOM 175 CE LYS A 11 -6.872 -12.303 0.828 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.824 -12.149 -0.228 1.00 21.93 N ATOM 0 H LYS A 11 -4.975 -10.611 7.571 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.402 -12.269 5.686 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.481 -11.205 4.798 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.520 -9.846 4.248 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.128 -11.456 2.840 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.193 -12.759 3.331 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.141 -11.410 2.305 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.939 -10.322 1.640 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.868 -12.149 0.431 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.914 -13.326 1.202 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.967 -13.063 -0.703 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.728 -11.818 0.165 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.470 -11.454 -0.916 1.00 21.93 H new ATOM 190 N THR A 12 -3.040 -11.400 5.122 1.00 9.63 N ATOM 191 CA THR A 12 -1.734 -10.903 4.867 1.00 9.85 C ATOM 192 C THR A 12 -1.347 -11.376 3.449 1.00 11.66 C ATOM 193 O THR A 12 -1.166 -12.623 3.275 1.00 12.33 O ATOM 194 CB THR A 12 -0.698 -11.413 5.811 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.253 -11.333 7.127 1.00 10.91 O ATOM 196 CG2 THR A 12 0.448 -10.421 5.754 1.00 9.63 C ATOM 0 H THR A 12 -3.109 -12.417 5.145 1.00 9.63 H new ATOM 0 HA THR A 12 -1.762 -9.819 4.982 1.00 9.85 H new ATOM 0 HB THR A 12 -0.382 -12.428 5.570 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.599 -11.663 7.778 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.242 -10.743 6.428 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.835 -10.370 4.736 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.092 -9.436 6.056 1.00 9.63 H new ATOM 204 N ILE A 13 -1.199 -10.468 2.456 1.00 10.42 N ATOM 205 CA ILE A 13 -0.882 -10.823 1.106 1.00 11.84 C ATOM 206 C ILE A 13 0.404 -10.208 0.739 1.00 10.55 C ATOM 207 O ILE A 13 0.710 -9.079 1.055 1.00 11.92 O ATOM 208 CB ILE A 13 -1.969 -10.360 0.120 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.195 -8.817 -0.025 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.330 -11.080 0.476 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.476 -8.536 -0.845 1.00 16.46 C ATOM 0 H ILE A 13 -1.303 -9.464 2.600 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.821 -11.910 1.046 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.590 -10.650 -0.860 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.279 -8.361 0.961 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.334 -8.361 -0.515 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.105 -10.757 -0.219 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.201 -12.160 0.399 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.623 -10.821 1.493 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.620 -7.460 -0.937 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.376 -8.975 -1.838 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.336 -8.975 -0.339 1.00 16.46 H new ATOM 223 N THR A 14 1.260 -11.033 0.097 1.00 9.39 N ATOM 224 CA THR A 14 2.679 -10.704 -0.284 1.00 9.63 C ATOM 225 C THR A 14 2.740 -10.318 -1.705 1.00 11.20 C ATOM 226 O THR A 14 2.310 -11.031 -2.604 1.00 11.63 O ATOM 227 CB THR A 14 3.627 -11.962 -0.041 1.00 10.38 C ATOM 228 OG1 THR A 14 3.488 -12.394 1.277 1.00 16.30 O ATOM 229 CG2 THR A 14 5.078 -11.470 -0.145 1.00 11.66 C ATOM 0 H THR A 14 0.990 -11.975 -0.185 1.00 9.39 H new ATOM 0 HA THR A 14 3.019 -9.875 0.337 1.00 9.63 H new ATOM 0 HB THR A 14 3.381 -12.749 -0.754 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.757 -11.676 1.887 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.758 -12.306 0.016 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.249 -11.049 -1.136 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.258 -10.705 0.610 1.00 11.66 H new ATOM 237 N LEU A 15 3.191 -9.078 -1.916 1.00 8.29 N ATOM 238 CA LEU A 15 3.336 -8.569 -3.294 1.00 9.03 C ATOM 239 C LEU A 15 4.707 -8.263 -3.649 1.00 8.59 C ATOM 240 O LEU A 15 5.403 -7.638 -2.849 1.00 7.79 O ATOM 241 CB LEU A 15 2.571 -7.248 -3.443 1.00 11.08 C ATOM 242 CG LEU A 15 1.021 -7.552 -3.284 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.347 -6.191 -3.020 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.470 -8.292 -4.477 1.00 15.27 C ATOM 0 H LEU A 15 3.456 -8.422 -1.181 1.00 8.29 H new ATOM 0 HA LEU A 15 2.956 -9.362 -3.938 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.897 -6.532 -2.688 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.773 -6.800 -4.416 1.00 11.08 H new ATOM 0 HG LEU A 15 0.820 -8.227 -2.452 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.727 -6.334 -2.901 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.758 -5.752 -2.111 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.533 -5.523 -3.861 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.593 -8.481 -4.329 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.610 -7.690 -5.375 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.995 -9.241 -4.591 1.00 15.27 H new ATOM 256 N GLU A 16 5.195 -8.707 -4.863 1.00 11.04 N ATOM 257 CA GLU A 16 6.612 -8.472 -5.303 1.00 11.50 C ATOM 258 C GLU A 16 6.747 -7.000 -5.873 1.00 10.13 C ATOM 259 O GLU A 16 6.054 -6.607 -6.801 1.00 9.83 O ATOM 260 CB GLU A 16 6.889 -9.372 -6.509 1.00 17.22 C ATOM 261 CG GLU A 16 8.245 -9.215 -7.204 1.00 23.33 C ATOM 262 CD GLU A 16 9.527 -9.698 -6.472 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.780 -10.949 -6.409 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.288 -8.841 -5.965 1.00 28.90 O ATOM 0 H GLU A 16 4.632 -9.221 -5.540 1.00 11.04 H new ATOM 0 HA GLU A 16 7.279 -8.654 -4.460 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.793 -10.409 -6.186 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.108 -9.195 -7.249 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.190 -9.744 -8.155 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.376 -8.158 -7.434 1.00 23.33 H new ATOM 271 N VAL A 17 7.662 -6.209 -5.300 1.00 8.99 N ATOM 272 CA VAL A 17 7.844 -4.802 -5.578 1.00 8.85 C ATOM 273 C VAL A 17 9.313 -4.512 -5.699 1.00 8.04 C ATOM 274 O VAL A 17 10.109 -5.371 -5.396 1.00 8.99 O ATOM 275 CB VAL A 17 7.294 -3.940 -4.442 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.795 -3.967 -4.329 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.002 -4.299 -3.074 1.00 10.54 C ATOM 0 H VAL A 17 8.318 -6.559 -4.602 1.00 8.99 H new ATOM 0 HA VAL A 17 7.313 -4.569 -6.501 1.00 8.85 H new ATOM 0 HB VAL A 17 7.536 -2.907 -4.693 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.481 -3.332 -3.501 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.354 -3.600 -5.256 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.462 -4.989 -4.149 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.596 -3.674 -2.279 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.825 -5.348 -2.837 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.074 -4.123 -3.162 1.00 10.54 H new ATOM 287 N GLU A 18 9.670 -3.319 -6.168 1.00 7.29 N ATOM 288 CA GLU A 18 11.002 -2.756 -6.113 1.00 7.08 C ATOM 289 C GLU A 18 10.861 -1.628 -5.087 1.00 6.45 C ATOM 290 O GLU A 18 9.820 -1.038 -4.793 1.00 5.28 O ATOM 291 CB GLU A 18 11.549 -2.343 -7.477 1.00 10.28 C ATOM 292 CG GLU A 18 11.702 -3.568 -8.416 1.00 12.65 C ATOM 293 CD GLU A 18 13.034 -4.305 -8.303 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.108 -3.643 -8.284 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.945 -5.542 -8.246 1.00 14.33 O ATOM 0 H GLU A 18 9.000 -2.694 -6.617 1.00 7.29 H new ATOM 0 HA GLU A 18 11.763 -3.475 -5.809 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.881 -1.613 -7.934 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.516 -1.855 -7.351 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.896 -4.271 -8.206 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.574 -3.235 -9.446 1.00 12.65 H new ATOM 302 N PRO A 19 11.894 -1.231 -4.306 1.00 7.24 N ATOM 303 CA PRO A 19 11.709 -0.081 -3.376 1.00 7.07 C ATOM 304 C PRO A 19 11.618 1.254 -4.202 1.00 6.65 C ATOM 305 O PRO A 19 11.178 2.259 -3.628 1.00 6.37 O ATOM 306 CB PRO A 19 13.052 -0.108 -2.498 1.00 7.61 C ATOM 307 CG PRO A 19 14.116 -0.804 -3.399 1.00 8.16 C ATOM 308 CD PRO A 19 13.256 -1.678 -4.311 1.00 7.49 C ATOM 0 HA PRO A 19 10.803 -0.142 -2.772 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.365 0.900 -2.226 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.904 -0.657 -1.568 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.703 -0.081 -3.965 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.819 -1.397 -2.813 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.649 -1.649 -5.327 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.304 -2.715 -3.980 1.00 7.49 H new ATOM 316 N SER A 20 11.804 1.213 -5.518 1.00 6.80 N ATOM 317 CA SER A 20 11.752 2.296 -6.518 1.00 6.28 C ATOM 318 C SER A 20 10.402 2.332 -7.287 1.00 8.45 C ATOM 319 O SER A 20 10.181 3.171 -8.112 1.00 7.26 O ATOM 320 CB SER A 20 12.833 2.050 -7.560 1.00 8.57 C ATOM 321 OG SER A 20 12.826 0.716 -8.050 1.00 11.13 O ATOM 0 H SER A 20 12.020 0.324 -5.969 1.00 6.80 H new ATOM 0 HA SER A 20 11.884 3.234 -5.979 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.694 2.740 -8.392 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.808 2.268 -7.125 1.00 8.57 H new ATOM 0 HG SER A 20 13.536 0.609 -8.717 1.00 11.13 H new ATOM 327 N ASP A 21 9.422 1.480 -6.882 1.00 7.50 N ATOM 328 CA ASP A 21 8.032 1.535 -7.334 1.00 7.70 C ATOM 329 C ASP A 21 7.257 2.485 -6.490 1.00 7.08 C ATOM 330 O ASP A 21 7.613 2.727 -5.314 1.00 8.11 O ATOM 331 CB ASP A 21 7.318 0.115 -7.283 1.00 11.00 C ATOM 332 CG ASP A 21 7.871 -0.874 -8.302 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.245 -0.547 -9.492 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.016 -2.072 -7.912 1.00 14.36 O ATOM 0 H ASP A 21 9.595 0.725 -6.218 1.00 7.50 H new ATOM 0 HA ASP A 21 8.054 1.869 -8.371 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.429 -0.304 -6.283 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.250 0.246 -7.457 1.00 11.00 H new ATOM 339 N THR A 22 6.117 3.032 -6.966 1.00 5.37 N ATOM 340 CA THR A 22 5.455 4.002 -6.215 1.00 6.01 C ATOM 341 C THR A 22 4.384 3.411 -5.377 1.00 8.01 C ATOM 342 O THR A 22 3.994 2.267 -5.602 1.00 8.11 O ATOM 343 CB THR A 22 4.793 5.113 -7.046 1.00 8.92 C ATOM 344 OG1 THR A 22 3.941 4.687 -8.065 1.00 10.22 O ATOM 345 CG2 THR A 22 5.952 5.969 -7.606 1.00 9.65 C ATOM 0 H THR A 22 5.680 2.793 -7.856 1.00 5.37 H new ATOM 0 HA THR A 22 6.251 4.438 -5.611 1.00 6.01 H new ATOM 0 HB THR A 22 4.121 5.672 -6.395 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.572 5.467 -8.530 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.546 6.781 -8.210 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.529 6.384 -6.780 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.599 5.346 -8.224 1.00 9.65 H new ATOM 353 N ILE A 23 3.835 4.170 -4.450 1.00 8.32 N ATOM 354 CA ILE A 23 2.642 3.788 -3.728 1.00 9.92 C ATOM 355 C ILE A 23 1.477 3.516 -4.674 1.00 10.01 C ATOM 356 O ILE A 23 0.770 2.554 -4.494 1.00 8.71 O ATOM 357 CB ILE A 23 2.283 4.931 -2.807 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.464 5.322 -1.765 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.923 4.772 -2.075 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.837 4.122 -0.858 1.00 12.30 C ATOM 0 H ILE A 23 4.210 5.078 -4.175 1.00 8.32 H new ATOM 0 HA ILE A 23 2.834 2.870 -3.172 1.00 9.92 H new ATOM 0 HB ILE A 23 2.162 5.770 -3.492 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.345 5.650 -2.317 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.144 6.161 -1.148 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.750 5.639 -1.437 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.121 4.696 -2.809 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.942 3.870 -1.464 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.631 4.417 -0.172 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.962 3.811 -0.288 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.181 3.292 -1.476 1.00 12.30 H new ATOM 372 N GLU A 24 1.222 4.308 -5.743 1.00 9.54 N ATOM 373 CA GLU A 24 0.245 4.023 -6.831 1.00 11.81 C ATOM 374 C GLU A 24 0.435 2.664 -7.503 1.00 11.14 C ATOM 375 O GLU A 24 -0.447 1.950 -8.017 1.00 10.62 O ATOM 376 CB GLU A 24 0.356 5.070 -7.934 1.00 19.24 C ATOM 377 CG GLU A 24 -0.847 5.230 -8.864 1.00 27.76 C ATOM 378 CD GLU A 24 -0.646 6.125 -10.052 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.465 6.652 -10.228 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.597 6.325 -10.827 1.00 34.80 O ATOM 0 H GLU A 24 1.706 5.195 -5.880 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.727 4.036 -6.338 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.553 6.035 -7.466 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.226 4.828 -8.544 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.137 4.243 -9.223 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.683 5.616 -8.281 1.00 27.76 H new ATOM 387 N ASN A 25 1.744 2.235 -7.594 1.00 9.43 N ATOM 388 CA ASN A 25 2.091 0.957 -8.171 1.00 10.96 C ATOM 389 C ASN A 25 1.658 -0.252 -7.353 1.00 9.68 C ATOM 390 O ASN A 25 1.079 -1.216 -7.868 1.00 9.33 O ATOM 391 CB ASN A 25 3.689 0.859 -8.358 1.00 16.78 C ATOM 392 CG ASN A 25 4.190 -0.315 -9.230 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.235 -1.439 -8.788 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.539 -0.040 -10.503 1.00 24.70 N ATOM 0 H ASN A 25 2.543 2.778 -7.267 1.00 9.43 H new ATOM 0 HA ASN A 25 1.552 0.923 -9.118 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.043 1.791 -8.798 1.00 16.78 H new ATOM 0 HB3 ASN A 25 4.148 0.777 -7.373 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.851 -0.790 -11.120 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.491 0.918 -10.849 1.00 24.70 H new ATOM 401 N VAL A 26 1.844 -0.218 -6.017 1.00 6.52 N ATOM 402 CA VAL A 26 1.395 -1.108 -5.041 1.00 5.53 C ATOM 403 C VAL A 26 -0.092 -1.118 -4.954 1.00 4.42 C ATOM 404 O VAL A 26 -0.757 -2.195 -4.987 1.00 3.40 O ATOM 405 CB VAL A 26 1.963 -0.742 -3.691 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.420 -1.803 -2.635 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.540 -0.770 -3.769 1.00 8.12 C ATOM 0 H VAL A 26 2.381 0.540 -5.596 1.00 6.52 H new ATOM 0 HA VAL A 26 1.737 -2.102 -5.329 1.00 5.53 H new ATOM 0 HB VAL A 26 1.659 0.260 -3.388 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.813 -1.566 -1.646 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.331 -1.767 -2.611 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.744 -2.803 -2.924 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.957 -0.506 -2.797 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.873 -1.770 -4.048 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.880 -0.053 -4.516 1.00 8.12 H new ATOM 417 N LYS A 27 -0.761 0.082 -4.979 1.00 2.64 N ATOM 418 CA LYS A 27 -2.201 0.248 -4.839 1.00 4.14 C ATOM 419 C LYS A 27 -2.830 -0.443 -6.016 1.00 5.58 C ATOM 420 O LYS A 27 -3.899 -1.051 -5.941 1.00 4.11 O ATOM 421 CB LYS A 27 -2.673 1.702 -4.758 1.00 3.97 C ATOM 422 CG LYS A 27 -2.294 2.391 -3.412 1.00 7.45 C ATOM 423 CD LYS A 27 -3.147 3.620 -3.162 1.00 9.02 C ATOM 424 CE LYS A 27 -2.864 4.280 -1.838 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.641 5.569 -1.810 1.00 15.47 N ATOM 0 H LYS A 27 -0.274 0.970 -5.102 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.503 -0.186 -3.886 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.238 2.266 -5.583 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.755 1.735 -4.884 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.421 1.685 -2.591 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.241 2.674 -3.430 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.979 4.340 -3.963 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.199 3.338 -3.203 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.162 3.633 -1.013 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.797 4.471 -1.723 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.181 6.237 -1.159 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.668 5.979 -2.765 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.611 5.382 -1.486 1.00 15.47 H new ATOM 439 N ALA A 28 -2.182 -0.384 -7.200 1.00 6.61 N ATOM 440 CA ALA A 28 -2.554 -1.110 -8.414 1.00 7.74 C ATOM 441 C ALA A 28 -2.475 -2.607 -8.306 1.00 9.17 C ATOM 442 O ALA A 28 -3.420 -3.248 -8.755 1.00 11.45 O ATOM 443 CB ALA A 28 -1.728 -0.629 -9.587 1.00 7.68 C ATOM 0 H ALA A 28 -1.354 0.196 -7.332 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.609 -0.885 -8.571 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.015 -1.178 -10.484 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.902 0.436 -9.742 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.671 -0.798 -9.381 1.00 7.68 H new ATOM 449 N LYS A 29 -1.463 -3.220 -7.630 1.00 8.96 N ATOM 450 CA LYS A 29 -1.474 -4.627 -7.325 1.00 7.90 C ATOM 451 C LYS A 29 -2.549 -5.052 -6.360 1.00 6.92 C ATOM 452 O LYS A 29 -3.198 -6.089 -6.604 1.00 6.87 O ATOM 453 CB LYS A 29 -0.160 -5.125 -6.611 1.00 10.28 C ATOM 454 CG LYS A 29 1.068 -4.693 -7.400 1.00 14.94 C ATOM 455 CD LYS A 29 2.350 -5.053 -6.737 1.00 19.69 C ATOM 456 CE LYS A 29 3.630 -4.553 -7.447 1.00 22.63 C ATOM 457 NZ LYS A 29 4.049 -5.391 -8.483 1.00 24.98 N ATOM 0 H LYS A 29 -0.633 -2.730 -7.295 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.617 -5.054 -8.318 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.112 -4.720 -5.600 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.178 -6.211 -6.519 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.036 -5.152 -8.388 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.034 -3.614 -7.549 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.339 -4.654 -5.723 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.403 -6.138 -6.652 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.450 -3.555 -7.846 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.432 -4.463 -6.714 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.364 -4.815 -9.290 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.837 -5.984 -8.153 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.259 -5.999 -8.779 1.00 24.98 H new ATOM 471 N ILE A 30 -2.833 -4.195 -5.342 1.00 4.57 N ATOM 472 CA ILE A 30 -3.970 -4.364 -4.394 1.00 5.58 C ATOM 473 C ILE A 30 -5.286 -4.330 -5.165 1.00 7.26 C ATOM 474 O ILE A 30 -6.166 -5.150 -4.921 1.00 9.46 O ATOM 475 CB ILE A 30 -3.921 -3.285 -3.262 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.711 -3.550 -2.398 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.255 -3.414 -2.466 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.470 -2.441 -1.301 1.00 2.00 C ATOM 0 H ILE A 30 -2.276 -3.362 -5.155 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.890 -5.334 -3.903 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.829 -2.269 -3.647 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.828 -4.516 -1.908 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.828 -3.620 -3.033 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.271 -2.679 -1.661 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.097 -3.237 -3.135 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.332 -4.416 -2.044 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.585 -2.694 -0.716 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.321 -1.476 -1.786 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.337 -2.386 -0.642 1.00 2.00 H new ATOM 490 N GLN A 31 -5.454 -3.416 -6.226 1.00 7.06 N ATOM 491 CA GLN A 31 -6.662 -3.507 -7.029 1.00 8.67 C ATOM 492 C GLN A 31 -6.891 -4.782 -7.766 1.00 10.90 C ATOM 493 O GLN A 31 -8.021 -5.221 -7.879 1.00 9.63 O ATOM 494 CB GLN A 31 -6.567 -2.322 -8.032 1.00 9.12 C ATOM 495 CG GLN A 31 -7.835 -2.056 -8.878 1.00 10.76 C ATOM 496 CD GLN A 31 -7.806 -0.889 -9.870 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.780 -0.102 -9.965 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.671 -0.729 -10.583 1.00 14.76 N ATOM 0 H GLN A 31 -4.796 -2.682 -6.489 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.515 -3.471 -6.351 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.328 -1.416 -7.474 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.733 -2.509 -8.709 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.060 -2.964 -9.437 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.666 -1.890 -8.192 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.903 -1.392 -10.475 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.581 0.055 -11.229 1.00 14.76 H new ATOM 507 N ASP A 32 -5.872 -5.281 -8.485 1.00 10.93 N ATOM 508 CA ASP A 32 -5.881 -6.571 -9.141 1.00 14.01 C ATOM 509 C ASP A 32 -6.152 -7.728 -8.151 1.00 14.04 C ATOM 510 O ASP A 32 -6.847 -8.667 -8.485 1.00 13.39 O ATOM 511 CB ASP A 32 -4.538 -6.861 -9.775 1.00 18.01 C ATOM 512 CG ASP A 32 -4.506 -8.076 -10.708 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.168 -7.976 -11.772 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.029 -9.180 -10.319 1.00 26.29 O ATOM 0 H ASP A 32 -4.999 -4.771 -8.621 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.675 -6.518 -9.886 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.222 -5.982 -10.338 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.805 -7.012 -8.983 1.00 18.01 H new ATOM 519 N LYS A 33 -5.628 -7.637 -6.884 1.00 14.22 N ATOM 520 CA LYS A 33 -5.873 -8.693 -5.894 1.00 14.00 C ATOM 521 C LYS A 33 -7.282 -8.614 -5.231 1.00 12.37 C ATOM 522 O LYS A 33 -8.008 -9.602 -5.260 1.00 12.17 O ATOM 523 CB LYS A 33 -4.852 -8.801 -4.798 1.00 18.62 C ATOM 524 CG LYS A 33 -3.484 -9.282 -5.339 1.00 24.00 C ATOM 525 CD LYS A 33 -3.333 -10.791 -5.518 1.00 27.61 C ATOM 526 CE LYS A 33 -1.985 -11.298 -5.825 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.894 -12.739 -6.090 1.00 30.06 N ATOM 0 H LYS A 33 -5.054 -6.862 -6.551 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.800 -9.589 -6.511 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.732 -7.831 -4.315 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.207 -9.495 -4.036 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.306 -8.801 -6.301 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.704 -8.936 -4.661 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.677 -11.276 -4.605 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -4.003 -11.106 -6.318 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.604 -10.762 -6.694 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.327 -11.058 -4.990 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.906 -12.993 -6.294 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.221 -13.267 -5.256 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.490 -12.980 -6.908 1.00 30.06 H new ATOM 541 N GLU A 34 -7.689 -7.444 -4.719 1.00 10.11 N ATOM 542 CA GLU A 34 -8.871 -7.288 -3.848 1.00 10.07 C ATOM 543 C GLU A 34 -9.953 -6.458 -4.478 1.00 9.32 C ATOM 544 O GLU A 34 -11.105 -6.533 -3.976 1.00 11.61 O ATOM 545 CB GLU A 34 -8.398 -6.598 -2.512 1.00 14.77 C ATOM 546 CG GLU A 34 -7.411 -7.458 -1.673 1.00 18.75 C ATOM 547 CD GLU A 34 -8.073 -8.778 -1.176 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.953 -8.677 -0.299 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.652 -9.879 -1.632 1.00 25.19 O ATOM 0 H GLU A 34 -7.203 -6.566 -4.898 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.296 -8.276 -3.667 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.921 -5.648 -2.754 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.273 -6.369 -1.903 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.534 -7.695 -2.275 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.063 -6.881 -0.816 1.00 18.75 H new ATOM 556 N GLY A 35 -9.715 -5.780 -5.601 1.00 7.22 N ATOM 557 CA GLY A 35 -10.753 -5.037 -6.282 1.00 6.29 C ATOM 558 C GLY A 35 -10.899 -3.654 -5.978 1.00 6.93 C ATOM 559 O GLY A 35 -11.783 -2.963 -6.488 1.00 7.41 O ATOM 0 H GLY A 35 -8.802 -5.736 -6.054 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.577 -5.126 -7.354 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.704 -5.526 -6.073 1.00 6.29 H new ATOM 563 N ILE A 36 -10.062 -3.114 -5.090 1.00 5.86 N ATOM 564 CA ILE A 36 -10.376 -1.808 -4.597 1.00 6.07 C ATOM 565 C ILE A 36 -9.591 -0.770 -5.377 1.00 6.36 C ATOM 566 O ILE A 36 -8.395 -0.978 -5.564 1.00 6.18 O ATOM 567 CB ILE A 36 -10.114 -1.676 -3.092 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.658 -2.868 -2.250 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.605 -0.316 -2.601 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.021 -2.897 -0.820 1.00 9.49 C ATOM 0 H ILE A 36 -9.213 -3.545 -4.725 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.443 -1.640 -4.741 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.036 -1.726 -2.939 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.742 -2.790 -2.165 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.445 -3.805 -2.764 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.417 -0.226 -1.531 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.074 0.475 -3.131 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.675 -0.225 -2.790 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.423 -3.741 -0.260 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.939 -3.000 -0.906 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.257 -1.970 -0.298 1.00 9.49 H new ATOM 582 N PRO A 37 -10.232 0.276 -5.964 1.00 8.65 N ATOM 583 CA PRO A 37 -9.430 1.162 -6.778 1.00 9.18 C ATOM 584 C PRO A 37 -8.493 1.939 -5.905 1.00 9.85 C ATOM 585 O PRO A 37 -8.872 2.276 -4.807 1.00 8.51 O ATOM 586 CB PRO A 37 -10.411 2.128 -7.435 1.00 11.42 C ATOM 587 CG PRO A 37 -11.786 1.894 -6.732 1.00 9.27 C ATOM 588 CD PRO A 37 -11.673 0.463 -6.185 1.00 8.33 C ATOM 0 HA PRO A 37 -8.843 0.609 -7.511 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.082 3.160 -7.314 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.484 1.941 -8.506 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.956 2.616 -5.933 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.616 1.991 -7.432 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.237 0.344 -5.260 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.066 -0.267 -6.893 1.00 8.33 H new ATOM 596 N PRO A 38 -7.339 2.322 -6.380 1.00 8.71 N ATOM 597 CA PRO A 38 -6.312 3.035 -5.595 1.00 9.08 C ATOM 598 C PRO A 38 -6.705 4.248 -4.699 1.00 9.28 C ATOM 599 O PRO A 38 -6.212 4.400 -3.566 1.00 6.50 O ATOM 600 CB PRO A 38 -5.322 3.480 -6.631 1.00 10.31 C ATOM 601 CG PRO A 38 -5.324 2.256 -7.587 1.00 10.81 C ATOM 602 CD PRO A 38 -6.791 1.858 -7.669 1.00 12.00 C ATOM 0 HA PRO A 38 -5.972 2.336 -4.831 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.634 4.396 -7.133 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.337 3.669 -6.205 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -4.925 2.514 -8.568 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.711 1.444 -7.197 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.291 2.333 -8.513 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.910 0.782 -7.793 1.00 12.00 H new ATOM 610 N ASP A 39 -7.517 5.162 -5.185 1.00 11.20 N ATOM 611 CA ASP A 39 -7.870 6.279 -4.314 1.00 14.96 C ATOM 612 C ASP A 39 -9.037 5.997 -3.445 1.00 13.99 C ATOM 613 O ASP A 39 -9.631 6.867 -2.843 1.00 13.75 O ATOM 614 CB ASP A 39 -8.293 7.479 -5.312 1.00 24.16 C ATOM 615 CG ASP A 39 -7.098 7.730 -6.217 1.00 31.06 C ATOM 616 OD1 ASP A 39 -5.985 8.060 -5.798 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.331 7.728 -7.467 1.00 34.22 O ATOM 0 H ASP A 39 -7.928 5.167 -6.119 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.028 6.502 -3.659 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.172 7.206 -5.897 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -8.550 8.377 -4.751 1.00 24.16 H new ATOM 622 N GLN A 40 -9.342 4.730 -3.259 1.00 11.60 N ATOM 623 CA GLN A 40 -10.186 4.244 -2.185 1.00 10.76 C ATOM 624 C GLN A 40 -9.382 3.429 -1.163 1.00 8.01 C ATOM 625 O GLN A 40 -9.999 2.890 -0.228 1.00 8.96 O ATOM 626 CB GLN A 40 -11.378 3.459 -2.873 1.00 11.14 C ATOM 627 CG GLN A 40 -12.551 3.125 -1.979 1.00 14.85 C ATOM 628 CD GLN A 40 -13.665 2.380 -2.701 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.831 1.150 -2.477 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.450 3.110 -3.551 1.00 18.16 N ATOM 0 H GLN A 40 -9.000 3.987 -3.868 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.601 5.056 -1.587 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.742 4.052 -3.712 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.985 2.530 -3.287 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.201 2.520 -1.143 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.953 4.047 -1.559 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.264 4.103 -3.690 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.221 2.661 -4.046 1.00 18.16 H new ATOM 639 N GLN A 41 -8.059 3.541 -1.307 1.00 6.52 N ATOM 640 CA GLN A 41 -7.210 2.854 -0.383 1.00 3.87 C ATOM 641 C GLN A 41 -6.308 3.830 0.438 1.00 4.79 C ATOM 642 O GLN A 41 -5.533 4.687 -0.119 1.00 6.34 O ATOM 643 CB GLN A 41 -6.230 1.927 -1.236 1.00 4.20 C ATOM 644 CG GLN A 41 -6.930 0.813 -2.081 1.00 3.20 C ATOM 645 CD GLN A 41 -5.869 0.044 -2.919 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.714 -0.050 -2.437 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.149 -0.357 -4.149 1.00 7.13 N ATOM 0 H GLN A 41 -7.585 4.082 -2.030 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.843 2.299 0.310 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.651 2.560 -1.909 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.522 1.453 -0.556 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.458 0.122 -1.423 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.675 1.258 -2.740 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.098 -0.267 -4.511 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.415 -0.756 -4.735 1.00 7.13 H new ATOM 656 N ARG A 42 -6.370 3.687 1.785 1.00 5.73 N ATOM 657 CA ARG A 42 -5.489 4.270 2.697 1.00 6.97 C ATOM 658 C ARG A 42 -4.330 3.350 3.090 1.00 7.15 C ATOM 659 O ARG A 42 -4.529 2.219 3.443 1.00 7.33 O ATOM 660 CB ARG A 42 -6.313 4.741 3.950 1.00 13.23 C ATOM 661 CG ARG A 42 -7.170 5.973 3.578 1.00 21.27 C ATOM 662 CD ARG A 42 -7.788 6.631 4.793 1.00 26.14 C ATOM 663 NE ARG A 42 -8.380 7.853 4.309 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.094 8.691 5.036 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.621 8.476 6.254 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.274 9.953 4.518 1.00 36.39 N ATOM 0 H ARG A 42 -7.090 3.124 2.238 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.014 5.127 2.220 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.954 3.932 4.300 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.638 4.990 4.769 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.550 6.698 3.051 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.960 5.669 2.891 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.538 5.986 5.250 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.035 6.834 5.555 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.235 8.088 3.327 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.484 7.578 6.718 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.158 9.211 6.714 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.864 10.197 3.617 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.817 10.644 5.035 1.00 36.39 H new ATOM 680 N LEU A 43 -3.078 3.764 2.945 1.00 4.65 N ATOM 681 CA LEU A 43 -1.950 2.913 3.339 1.00 3.51 C ATOM 682 C LEU A 43 -1.283 3.665 4.444 1.00 5.56 C ATOM 683 O LEU A 43 -0.947 4.860 4.339 1.00 4.19 O ATOM 684 CB LEU A 43 -0.977 2.618 2.196 1.00 3.74 C ATOM 685 CG LEU A 43 -1.461 1.715 1.018 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.432 1.401 -0.123 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.962 0.389 1.581 1.00 6.41 C ATOM 0 H LEU A 43 -2.814 4.672 2.563 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.297 1.926 3.645 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.663 3.573 1.774 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.091 2.153 2.627 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.236 2.312 0.537 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.903 0.765 -0.873 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.109 2.332 -0.588 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.432 0.887 0.298 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.302 -0.248 0.764 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.153 -0.108 2.116 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.790 0.574 2.266 1.00 6.41 H new ATOM 699 N ILE A 44 -1.051 3.009 5.582 1.00 4.58 N ATOM 700 CA ILE A 44 -0.486 3.549 6.814 1.00 5.55 C ATOM 701 C ILE A 44 0.774 2.804 7.180 1.00 5.46 C ATOM 702 O ILE A 44 0.683 1.607 7.394 1.00 6.04 O ATOM 703 CB ILE A 44 -1.502 3.384 7.923 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.938 3.834 7.604 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.887 4.108 9.156 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.811 2.796 6.958 1.00 13.90 C ATOM 0 H ILE A 44 -1.269 2.017 5.670 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.244 4.602 6.672 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.665 2.322 8.105 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.413 4.158 8.530 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.891 4.704 6.948 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.570 4.030 10.002 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.064 3.643 9.414 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.724 5.159 8.917 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.801 3.215 6.776 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.368 2.486 6.011 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.899 1.933 7.617 1.00 13.90 H new ATOM 718 N PHE A 45 1.878 3.443 7.243 1.00 6.75 N ATOM 719 CA PHE A 45 3.108 2.827 7.650 1.00 4.70 C ATOM 720 C PHE A 45 3.884 3.818 8.549 1.00 6.34 C ATOM 721 O PHE A 45 4.334 4.920 8.191 1.00 5.45 O ATOM 722 CB PHE A 45 3.941 2.340 6.391 1.00 5.51 C ATOM 723 CG PHE A 45 5.148 1.516 6.831 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.312 2.144 7.271 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.093 0.047 6.828 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.431 1.419 7.727 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.268 -0.612 7.169 1.00 6.68 C ATOM 728 CZ PHE A 45 7.386 0.021 7.689 1.00 6.84 C ATOM 0 H PHE A 45 1.968 4.432 7.011 1.00 6.75 H new ATOM 0 HA PHE A 45 2.909 1.929 8.234 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.306 1.743 5.737 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.274 3.202 5.813 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.358 3.223 7.262 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.191 -0.490 6.575 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.306 1.932 8.098 1.00 6.64 H new ATOM 0 HE2 PHE A 45 6.313 -1.681 7.020 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.216 -0.560 8.062 1.00 6.84 H new ATOM 738 N ALA A 46 4.102 3.421 9.838 1.00 6.53 N ATOM 739 CA ALA A 46 4.942 4.088 10.877 1.00 7.15 C ATOM 740 C ALA A 46 4.315 5.397 11.315 1.00 9.00 C ATOM 741 O ALA A 46 4.882 6.434 11.598 1.00 11.15 O ATOM 742 CB ALA A 46 6.384 4.275 10.441 1.00 8.99 C ATOM 0 H ALA A 46 3.667 2.572 10.201 1.00 6.53 H new ATOM 0 HA ALA A 46 4.974 3.419 11.737 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.944 4.765 11.237 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.829 3.303 10.229 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.416 4.892 9.543 1.00 8.99 H new ATOM 748 N GLY A 47 2.959 5.351 11.287 1.00 9.35 N ATOM 749 CA GLY A 47 2.062 6.457 11.509 1.00 11.68 C ATOM 750 C GLY A 47 1.875 7.410 10.374 1.00 11.14 C ATOM 751 O GLY A 47 1.131 8.390 10.461 1.00 13.93 O ATOM 0 H GLY A 47 2.459 4.483 11.096 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.086 6.054 11.779 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.423 7.020 12.370 1.00 11.68 H new ATOM 755 N LYS A 48 2.529 7.102 9.215 1.00 10.47 N ATOM 756 CA LYS A 48 2.454 7.946 8.030 1.00 8.82 C ATOM 757 C LYS A 48 1.451 7.399 7.012 1.00 7.68 C ATOM 758 O LYS A 48 1.581 6.317 6.407 1.00 6.47 O ATOM 759 CB LYS A 48 3.742 7.993 7.190 1.00 9.74 C ATOM 760 CG LYS A 48 4.747 8.979 7.733 1.00 14.14 C ATOM 761 CD LYS A 48 4.321 10.459 7.627 1.00 16.32 C ATOM 762 CE LYS A 48 5.379 11.377 8.291 1.00 20.04 C ATOM 763 NZ LYS A 48 4.761 12.705 8.400 1.00 23.92 N ATOM 0 H LYS A 48 3.108 6.271 9.098 1.00 10.47 H new ATOM 0 HA LYS A 48 2.204 8.917 8.456 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.190 7.000 7.161 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.493 8.260 6.163 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.937 8.744 8.780 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.689 8.847 7.201 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.198 10.734 6.579 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.354 10.601 8.109 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.662 10.998 9.273 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.288 11.419 7.692 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.432 13.365 8.842 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.510 13.050 7.452 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 3.903 12.642 8.984 1.00 23.92 H new ATOM 777 N GLN A 49 0.516 8.307 6.630 1.00 8.89 N ATOM 778 CA GLN A 49 -0.400 8.047 5.522 1.00 7.18 C ATOM 779 C GLN A 49 0.265 8.133 4.166 1.00 8.23 C ATOM 780 O GLN A 49 0.844 9.154 3.849 1.00 9.70 O ATOM 781 CB GLN A 49 -1.625 8.985 5.586 1.00 11.67 C ATOM 782 CG GLN A 49 -2.497 8.931 6.917 1.00 15.82 C ATOM 783 CD GLN A 49 -3.398 7.754 6.918 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.789 7.324 5.857 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.718 7.235 8.141 1.00 20.67 N ATOM 0 H GLN A 49 0.388 9.215 7.078 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.734 7.016 5.640 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.277 10.009 5.448 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.276 8.753 4.743 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.839 8.890 7.785 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.086 9.844 7.007 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.344 7.660 8.989 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.331 6.422 8.206 1.00 20.67 H new ATOM 794 N LEU A 50 0.363 7.100 3.298 1.00 6.51 N ATOM 795 CA LEU A 50 1.330 7.084 2.216 1.00 7.41 C ATOM 796 C LEU A 50 0.755 7.778 0.932 1.00 8.27 C ATOM 797 O LEU A 50 -0.399 7.561 0.542 1.00 8.34 O ATOM 798 CB LEU A 50 1.768 5.561 1.898 1.00 7.13 C ATOM 799 CG LEU A 50 2.362 4.879 3.148 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.759 3.460 2.646 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.577 5.660 3.775 1.00 9.11 C ATOM 0 H LEU A 50 -0.227 6.269 3.341 1.00 6.51 H new ATOM 0 HA LEU A 50 2.209 7.648 2.527 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.903 4.997 1.549 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.502 5.552 1.092 1.00 7.13 H new ATOM 0 HG LEU A 50 1.645 4.849 3.969 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.195 2.892 3.468 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.873 2.943 2.277 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.488 3.550 1.841 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.943 5.122 4.650 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.376 5.741 3.038 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.254 6.658 4.072 1.00 9.11 H new ATOM 813 N GLU A 51 1.509 8.697 0.308 1.00 9.43 N ATOM 814 CA GLU A 51 1.121 9.463 -0.839 1.00 11.90 C ATOM 815 C GLU A 51 1.431 8.801 -2.196 1.00 11.49 C ATOM 816 O GLU A 51 2.538 8.390 -2.401 1.00 9.88 O ATOM 817 CB GLU A 51 1.600 10.906 -0.693 1.00 16.56 C ATOM 818 CG GLU A 51 1.588 11.838 -1.905 1.00 26.06 C ATOM 819 CD GLU A 51 2.078 13.207 -1.367 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.283 13.989 -0.797 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.254 13.490 -1.620 1.00 33.44 O ATOM 0 H GLU A 51 2.453 8.921 0.624 1.00 9.43 H new ATOM 0 HA GLU A 51 0.032 9.490 -0.861 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.993 11.373 0.082 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.623 10.872 -0.319 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.243 11.467 -2.694 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.588 11.917 -2.332 1.00 26.06 H new ATOM 828 N ASP A 52 0.419 8.793 -3.124 1.00 12.71 N ATOM 829 CA ASP A 52 0.435 7.885 -4.272 1.00 16.56 C ATOM 830 C ASP A 52 1.594 7.992 -5.263 1.00 15.83 C ATOM 831 O ASP A 52 2.148 6.999 -5.680 1.00 17.21 O ATOM 832 CB ASP A 52 -0.880 7.973 -5.089 1.00 21.05 C ATOM 833 CG ASP A 52 -2.029 7.944 -4.090 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.426 8.974 -3.461 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.649 6.853 -4.020 1.00 25.82 O ATOM 0 H ASP A 52 -0.397 9.404 -3.082 1.00 12.71 H new ATOM 0 HA ASP A 52 0.564 6.926 -3.770 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.906 8.889 -5.680 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.956 7.140 -5.788 1.00 21.05 H new ATOM 840 N GLY A 53 2.123 9.220 -5.573 1.00 15.00 N ATOM 841 CA GLY A 53 3.275 9.392 -6.464 1.00 11.77 C ATOM 842 C GLY A 53 4.624 9.085 -5.895 1.00 11.10 C ATOM 843 O GLY A 53 5.654 9.074 -6.547 1.00 11.25 O ATOM 0 H GLY A 53 1.753 10.097 -5.206 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.124 8.760 -7.339 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.282 10.424 -6.814 1.00 11.77 H new ATOM 847 N ARG A 54 4.628 8.869 -4.535 1.00 8.53 N ATOM 848 CA ARG A 54 5.856 8.523 -3.858 1.00 9.05 C ATOM 849 C ARG A 54 6.330 7.186 -3.994 1.00 8.96 C ATOM 850 O ARG A 54 5.538 6.259 -3.991 1.00 11.60 O ATOM 851 CB ARG A 54 5.564 8.678 -2.354 1.00 7.97 C ATOM 852 CG ARG A 54 5.219 10.161 -1.969 1.00 9.62 C ATOM 853 CD ARG A 54 6.271 11.351 -2.210 1.00 12.20 C ATOM 854 NE ARG A 54 5.701 12.480 -1.372 1.00 18.23 N ATOM 855 CZ ARG A 54 6.395 13.297 -0.605 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.714 13.135 -0.389 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.806 14.372 -0.020 1.00 23.38 N ATOM 0 H ARG A 54 3.806 8.934 -3.934 1.00 8.53 H new ATOM 0 HA ARG A 54 6.616 9.166 -4.301 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.733 8.029 -2.078 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.430 8.347 -1.781 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.310 10.426 -2.508 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.972 10.165 -0.907 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.275 11.075 -1.887 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.339 11.624 -3.263 1.00 12.20 H new ATOM 0 HE ARG A 54 4.691 12.619 -1.405 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.211 12.359 -0.826 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.217 13.789 0.211 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.814 14.556 -0.172 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.355 14.996 0.571 1.00 23.38 H new ATOM 871 N THR A 55 7.676 6.952 -4.088 1.00 9.05 N ATOM 872 CA THR A 55 8.346 5.582 -4.083 1.00 9.03 C ATOM 873 C THR A 55 8.394 5.088 -2.620 1.00 8.15 C ATOM 874 O THR A 55 8.452 5.846 -1.660 1.00 5.91 O ATOM 875 CB THR A 55 9.732 5.541 -4.644 1.00 11.15 C ATOM 876 OG1 THR A 55 10.676 6.407 -4.021 1.00 11.95 O ATOM 877 CG2 THR A 55 9.572 5.964 -6.130 1.00 11.71 C ATOM 0 H THR A 55 8.349 7.714 -4.171 1.00 9.05 H new ATOM 0 HA THR A 55 7.749 4.947 -4.738 1.00 9.03 H new ATOM 0 HB THR A 55 10.136 4.541 -4.485 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.479 5.898 -3.782 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.547 5.960 -6.617 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.910 5.263 -6.639 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.146 6.966 -6.179 1.00 11.71 H new ATOM 885 N LEU A 56 8.496 3.751 -2.512 1.00 6.91 N ATOM 886 CA LEU A 56 8.735 3.151 -1.264 1.00 8.29 C ATOM 887 C LEU A 56 10.058 3.549 -0.588 1.00 8.05 C ATOM 888 O LEU A 56 10.059 3.755 0.666 1.00 10.17 O ATOM 889 CB LEU A 56 8.757 1.565 -1.399 1.00 6.60 C ATOM 890 CG LEU A 56 7.341 0.886 -1.797 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.573 -0.640 -1.900 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.164 1.201 -0.778 1.00 8.64 C ATOM 0 H LEU A 56 8.411 3.100 -3.293 1.00 6.91 H new ATOM 0 HA LEU A 56 7.915 3.513 -0.643 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.497 1.291 -2.151 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.092 1.141 -0.452 1.00 6.60 H new ATOM 0 HG LEU A 56 7.014 1.312 -2.745 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.638 -1.133 -2.167 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.322 -0.843 -2.665 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.922 -1.021 -0.940 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.250 0.711 -1.115 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.431 0.831 0.212 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.002 2.278 -0.731 1.00 8.64 H new ATOM 904 N SER A 57 11.137 3.695 -1.357 1.00 8.92 N ATOM 905 CA SER A 57 12.373 4.314 -0.945 1.00 9.00 C ATOM 906 C SER A 57 12.185 5.770 -0.416 1.00 9.44 C ATOM 907 O SER A 57 12.730 6.118 0.631 1.00 10.91 O ATOM 908 CB SER A 57 13.416 4.403 -2.123 1.00 10.32 C ATOM 909 OG SER A 57 12.945 4.975 -3.299 1.00 13.59 O ATOM 0 H SER A 57 11.163 3.368 -2.323 1.00 8.92 H new ATOM 0 HA SER A 57 12.736 3.668 -0.145 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.277 4.977 -1.780 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.772 3.397 -2.346 1.00 10.32 H new ATOM 0 HG SER A 57 13.662 4.987 -3.967 1.00 13.59 H new ATOM 915 N ASP A 58 11.425 6.673 -0.987 1.00 9.11 N ATOM 916 CA ASP A 58 11.198 7.956 -0.388 1.00 7.91 C ATOM 917 C ASP A 58 10.415 7.893 0.949 1.00 9.12 C ATOM 918 O ASP A 58 10.559 8.752 1.823 1.00 8.61 O ATOM 919 CB ASP A 58 10.424 8.751 -1.498 1.00 8.41 C ATOM 920 CG ASP A 58 10.533 10.267 -1.308 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.716 10.708 -1.358 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.559 11.013 -1.047 1.00 10.05 O ATOM 0 H ASP A 58 10.949 6.535 -1.879 1.00 9.11 H new ATOM 0 HA ASP A 58 12.133 8.433 -0.095 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.818 8.480 -2.478 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.374 8.460 -1.485 1.00 8.41 H new ATOM 927 N TYR A 59 9.585 6.796 1.204 1.00 7.97 N ATOM 928 CA TYR A 59 9.020 6.589 2.525 1.00 8.45 C ATOM 929 C TYR A 59 9.943 5.771 3.422 1.00 10.98 C ATOM 930 O TYR A 59 9.603 5.453 4.506 1.00 12.95 O ATOM 931 CB TYR A 59 7.673 5.936 2.470 1.00 7.94 C ATOM 932 CG TYR A 59 6.591 6.949 2.287 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.445 7.996 3.254 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.738 6.889 1.230 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.492 9.037 3.036 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.787 7.960 0.945 1.00 6.52 C ATOM 937 CZ TYR A 59 4.594 8.895 1.922 1.00 6.76 C ATOM 938 OH TYR A 59 3.602 9.862 1.847 1.00 7.63 O ATOM 0 H TYR A 59 9.328 6.093 0.511 1.00 7.97 H new ATOM 0 HA TYR A 59 8.906 7.584 2.955 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.646 5.219 1.650 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.499 5.376 3.389 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.054 7.998 4.146 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.764 6.025 0.583 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.447 9.900 3.684 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.260 8.011 0.004 1.00 6.52 H new ATOM 0 HH TYR A 59 3.972 10.681 1.456 1.00 7.63 H new ATOM 948 N ASN A 60 11.237 5.495 3.119 1.00 12.38 N ATOM 949 CA ASN A 60 12.181 4.755 3.907 1.00 13.94 C ATOM 950 C ASN A 60 11.744 3.331 4.277 1.00 14.16 C ATOM 951 O ASN A 60 11.947 2.763 5.365 1.00 14.26 O ATOM 952 CB ASN A 60 12.656 5.465 5.195 1.00 19.23 C ATOM 953 CG ASN A 60 13.214 6.898 4.919 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.675 7.271 3.851 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.316 7.675 6.004 1.00 24.09 N ATOM 0 H ASN A 60 11.651 5.821 2.246 1.00 12.38 H new ATOM 0 HA ASN A 60 13.020 4.693 3.213 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.825 5.532 5.897 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.429 4.864 5.673 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.780 8.581 5.940 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.930 7.361 6.894 1.00 24.09 H new ATOM 962 N ILE A 61 11.083 2.630 3.346 1.00 11.08 N ATOM 963 CA ILE A 61 10.539 1.268 3.560 1.00 11.78 C ATOM 964 C ILE A 61 11.507 0.218 3.059 1.00 13.74 C ATOM 965 O ILE A 61 11.871 0.136 1.885 1.00 14.60 O ATOM 966 CB ILE A 61 9.153 1.076 2.941 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.078 2.028 3.662 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.657 -0.376 2.858 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.690 2.101 2.919 1.00 11.42 C ATOM 0 H ILE A 61 10.905 2.991 2.409 1.00 11.08 H new ATOM 0 HA ILE A 61 10.416 1.146 4.636 1.00 11.78 H new ATOM 0 HB ILE A 61 9.265 1.372 1.898 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.916 1.672 4.679 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.491 3.034 3.739 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.666 -0.397 2.404 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.347 -0.962 2.251 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.606 -0.801 3.861 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.019 2.763 3.466 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.837 2.487 1.910 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.253 1.104 2.866 1.00 11.42 H new ATOM 981 N GLN A 62 11.978 -0.657 3.977 1.00 13.97 N ATOM 982 CA GLN A 62 12.852 -1.796 3.768 1.00 15.52 C ATOM 983 C GLN A 62 12.180 -3.029 3.174 1.00 13.94 C ATOM 984 O GLN A 62 10.971 -3.112 3.021 1.00 12.15 O ATOM 985 CB GLN A 62 13.477 -2.231 5.121 1.00 19.53 C ATOM 986 CG GLN A 62 14.345 -1.231 5.922 1.00 26.38 C ATOM 987 CD GLN A 62 15.037 -1.775 7.217 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.774 -1.346 8.305 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.968 -2.770 7.040 1.00 32.71 N ATOM 0 H GLN A 62 11.725 -0.561 4.961 1.00 13.97 H new ATOM 0 HA GLN A 62 13.590 -1.446 3.047 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.660 -2.546 5.770 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.089 -3.112 4.928 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.120 -0.847 5.259 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.717 -0.385 6.202 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.172 -3.116 6.103 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.455 -3.162 7.846 1.00 32.71 H new ATOM 998 N LYS A 63 12.921 -4.067 2.830 1.00 11.73 N ATOM 999 CA LYS A 63 12.416 -5.333 2.292 1.00 11.97 C ATOM 1000 C LYS A 63 11.660 -6.140 3.365 1.00 10.41 C ATOM 1001 O LYS A 63 11.894 -6.077 4.556 1.00 9.59 O ATOM 1002 CB LYS A 63 13.575 -6.056 1.649 1.00 13.73 C ATOM 1003 CG LYS A 63 14.576 -6.738 2.594 1.00 16.98 C ATOM 1004 CD LYS A 63 15.718 -7.380 1.842 1.00 20.19 C ATOM 1005 CE LYS A 63 16.441 -8.440 2.675 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.230 -9.345 1.844 1.00 25.97 N ATOM 0 H LYS A 63 13.937 -4.058 2.919 1.00 11.73 H new ATOM 0 HA LYS A 63 11.664 -5.165 1.521 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.172 -6.814 0.977 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.122 -5.342 1.033 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.971 -6.003 3.295 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.059 -7.495 3.184 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.337 -7.837 0.929 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.429 -6.611 1.541 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.093 -7.950 3.398 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.710 -9.015 3.244 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.703 -10.047 2.448 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.605 -9.832 1.171 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.945 -8.801 1.320 1.00 25.97 H new ATOM 1020 N GLU A 64 10.559 -6.838 2.933 1.00 10.04 N ATOM 1021 CA GLU A 64 9.701 -7.726 3.672 1.00 10.94 C ATOM 1022 C GLU A 64 8.869 -7.055 4.743 1.00 9.74 C ATOM 1023 O GLU A 64 8.270 -7.646 5.636 1.00 9.42 O ATOM 1024 CB GLU A 64 10.546 -8.908 4.256 1.00 18.31 C ATOM 1025 CG GLU A 64 11.500 -9.551 3.283 1.00 24.16 C ATOM 1026 CD GLU A 64 12.077 -10.726 4.055 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.784 -10.604 5.075 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.778 -11.832 3.558 1.00 32.61 O ATOM 0 H GLU A 64 10.253 -6.761 1.963 1.00 10.04 H new ATOM 0 HA GLU A 64 8.968 -8.109 2.962 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.115 -8.541 5.110 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.864 -9.671 4.631 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.987 -9.880 2.380 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.280 -8.857 2.971 1.00 24.16 H new ATOM 1035 N SER A 65 8.782 -5.736 4.619 1.00 6.85 N ATOM 1036 CA SER A 65 8.001 -4.900 5.531 1.00 6.90 C ATOM 1037 C SER A 65 6.504 -5.053 5.530 1.00 4.72 C ATOM 1038 O SER A 65 5.875 -5.406 4.516 1.00 3.91 O ATOM 1039 CB SER A 65 8.305 -3.376 5.234 1.00 7.28 C ATOM 1040 OG SER A 65 9.668 -3.041 5.337 1.00 10.56 O ATOM 0 H SER A 65 9.252 -5.211 3.881 1.00 6.85 H new ATOM 0 HA SER A 65 8.326 -5.250 6.511 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.955 -3.134 4.231 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.735 -2.759 5.928 1.00 7.28 H new ATOM 0 HG SER A 65 10.129 -3.286 4.507 1.00 10.56 H new ATOM 1046 N THR A 66 5.833 -4.833 6.647 1.00 4.48 N ATOM 1047 CA THR A 66 4.418 -5.074 6.727 1.00 3.80 C ATOM 1048 C THR A 66 3.680 -3.802 6.612 1.00 4.60 C ATOM 1049 O THR A 66 3.932 -2.895 7.357 1.00 5.33 O ATOM 1050 CB THR A 66 4.075 -5.786 8.037 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.416 -7.200 7.998 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.586 -5.755 8.415 1.00 3.40 C ATOM 0 H THR A 66 6.254 -4.487 7.509 1.00 4.48 H new ATOM 0 HA THR A 66 4.121 -5.720 5.901 1.00 3.80 H new ATOM 0 HB THR A 66 4.661 -5.228 8.768 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.183 -7.617 8.854 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.439 -6.284 9.357 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.260 -4.721 8.525 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.002 -6.239 7.632 1.00 3.40 H new ATOM 1060 N LEU A 67 2.790 -3.703 5.662 1.00 4.17 N ATOM 1061 CA LEU A 67 2.113 -2.427 5.322 1.00 3.85 C ATOM 1062 C LEU A 67 0.642 -2.601 5.600 1.00 3.80 C ATOM 1063 O LEU A 67 -0.001 -3.574 5.202 1.00 5.54 O ATOM 1064 CB LEU A 67 2.221 -2.101 3.831 1.00 7.18 C ATOM 1065 CG LEU A 67 3.486 -1.334 3.329 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.806 -2.042 3.660 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.235 -1.097 1.840 1.00 11.66 C ATOM 0 H LEU A 67 2.496 -4.492 5.086 1.00 4.17 H new ATOM 0 HA LEU A 67 2.580 -1.634 5.906 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.162 -3.040 3.281 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.345 -1.514 3.555 1.00 7.18 H new ATOM 0 HG LEU A 67 3.621 -0.386 3.849 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.640 -1.452 3.281 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.900 -2.151 4.741 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.817 -3.027 3.194 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.081 -0.561 1.409 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.117 -2.055 1.334 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.328 -0.506 1.713 1.00 11.66 H new ATOM 1079 N HIS A 68 0.012 -1.698 6.408 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.394 -1.759 6.705 1.00 4.17 C ATOM 1081 C HIS A 68 -2.118 -1.329 5.448 1.00 5.32 C ATOM 1082 O HIS A 68 -1.795 -0.340 4.784 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.927 -0.798 7.800 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.232 -0.847 9.083 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.039 -0.141 9.399 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.433 -1.690 10.169 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.383 -0.595 10.605 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.412 -1.528 11.129 1.00 16.30 N ATOM 0 H HIS A 68 0.493 -0.919 6.857 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.561 -2.776 7.061 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.874 0.222 7.419 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.980 -1.020 7.970 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.414 0.572 8.827 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.260 -2.377 10.265 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.277 -0.236 11.094 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.252 -2.007 5.095 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.172 -1.568 4.086 1.00 3.97 C ATOM 1098 C LEU A 69 -5.561 -1.461 4.730 1.00 5.07 C ATOM 1099 O LEU A 69 -6.263 -2.452 5.189 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.378 -2.648 3.015 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.569 -2.515 2.034 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.517 -1.240 1.171 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.608 -3.807 1.098 1.00 9.96 C ATOM 0 H LEU A 69 -3.526 -2.887 5.533 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.780 -0.641 3.667 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.466 -2.700 2.420 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.479 -3.605 3.528 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.477 -2.436 2.633 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.382 -1.214 0.508 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.528 -0.362 1.817 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.604 -1.240 0.576 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.443 -3.727 0.402 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.675 -3.880 0.539 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.733 -4.698 1.713 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.110 -0.213 4.667 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.426 0.155 5.135 1.00 6.26 C ATOM 1117 C VAL A 70 -8.320 0.731 3.979 1.00 9.22 C ATOM 1118 O VAL A 70 -7.982 1.561 3.110 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.246 1.097 6.360 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.619 1.564 6.834 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.600 0.266 7.477 1.00 8.54 C ATOM 0 H VAL A 70 -5.604 0.577 4.267 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.984 -0.720 5.467 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.635 1.962 6.102 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.502 2.225 7.693 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.119 2.101 6.028 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.218 0.700 7.120 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.455 0.891 8.358 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.250 -0.572 7.729 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.635 -0.112 7.138 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.613 0.342 3.944 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.526 1.011 3.143 1.00 16.06 C ATOM 1133 C LEU A 71 -10.896 2.539 3.355 1.00 18.09 C ATOM 1134 O LEU A 71 -11.223 2.858 4.475 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.852 0.375 3.266 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.975 0.631 2.189 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.549 0.183 0.774 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.340 0.088 2.583 1.00 19.57 C ATOM 0 H LEU A 71 -9.998 -0.437 4.479 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.969 0.952 2.208 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.688 -0.702 3.307 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.261 0.672 4.232 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.096 1.714 2.155 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.358 0.381 0.071 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.660 0.735 0.470 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.328 -0.884 0.781 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.059 0.303 1.792 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.274 -0.990 2.731 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.667 0.562 3.509 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.813 3.408 2.341 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.311 4.784 2.465 1.00 25.83 C ATOM 1152 C ARG A 72 -12.853 4.841 2.288 1.00 27.74 C ATOM 1153 O ARG A 72 -13.453 4.416 1.288 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.569 5.641 1.323 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.721 7.139 1.489 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.221 7.902 0.245 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.090 9.320 0.615 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.426 10.216 -0.094 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.463 9.901 -0.926 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.450 11.522 0.183 1.00 35.02 N ATOM 0 H ARG A 72 -10.409 3.186 1.431 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.101 5.185 3.456 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.508 5.390 1.325 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.964 5.351 0.349 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.768 7.381 1.668 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.163 7.467 2.366 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.263 7.503 -0.089 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.921 7.785 -0.583 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.541 9.632 1.475 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.195 8.925 -1.050 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.982 10.632 -1.450 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.998 11.866 0.972 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.920 12.176 -0.394 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.503 5.335 3.335 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.896 5.675 3.208 1.00 30.76 C ATOM 1176 C LEU A 73 -15.210 6.979 2.517 1.00 32.18 C ATOM 1177 O LEU A 73 -14.368 7.902 2.462 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.638 5.568 4.608 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.684 4.143 5.181 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.564 4.028 6.477 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.140 3.102 4.156 1.00 29.11 C ATOM 0 H LEU A 73 -13.093 5.502 4.254 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.288 4.924 2.522 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.138 6.221 5.324 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.657 5.938 4.497 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.651 3.926 5.452 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.556 2.998 6.832 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.160 4.682 7.250 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.588 4.325 6.249 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.152 2.116 4.620 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.142 3.351 3.806 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.451 3.097 3.311 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.436 7.089 1.873 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.903 8.254 1.090 1.00 35.33 C ATOM 1195 C ARG A 74 -16.855 9.532 1.981 1.00 36.22 C ATOM 1196 O ARG A 74 -17.119 9.470 3.214 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.360 8.082 0.554 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.457 7.036 -0.608 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.583 7.402 -1.855 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.696 6.247 -2.797 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.071 6.279 -4.027 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.610 7.412 -4.555 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.927 5.131 -4.722 1.00 41.93 N ATOM 0 H ARG A 74 -17.126 6.338 1.900 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.238 8.342 0.231 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.009 7.771 1.372 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.729 9.045 0.202 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.150 6.060 -0.233 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.498 6.945 -0.918 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.937 8.321 -2.322 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.545 7.570 -1.567 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.240 5.427 -2.528 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.714 8.291 -4.048 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.153 7.401 -5.467 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.278 4.254 -4.337 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.467 5.140 -5.632 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.595 10.601 1.329 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.705 11.980 1.887 1.00 36.07 C ATOM 1219 C GLY A 75 -15.606 12.470 2.819 1.00 36.16 C ATOM 1220 O GLY A 75 -15.745 13.420 3.547 1.00 36.26 O ATOM 0 H GLY A 75 -16.286 10.588 0.357 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.764 12.674 1.049 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.651 12.047 2.424 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.481 11.666 2.878 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.223 12.115 3.426 1.00 36.19 C ATOM 1226 C GLY A 76 -12.077 11.627 2.555 1.00 36.20 C ATOM 1227 O GLY A 76 -12.089 10.381 2.267 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.202 12.402 2.185 1.00 0.00 O ATOM 0 H GLY A 76 -14.462 10.704 2.540 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.209 13.203 3.484 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.104 11.740 4.442 1.00 36.19 H new TER 1232 GLY A 76