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 115:sc= 0.496 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.454 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 164:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 1.08 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= 1.19 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.06 (180deg=1.05) USER MOD Single : A 14 THR OG1 : rot -62:sc= 0.111 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 2.19 (180deg=1.85) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0151 K(o=-0.015,f=-1.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.217 X(o=0.22,f=-0.1) USER MOD Single : A 41 GLN : amide:sc= 0.213 K(o=0.21,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.331 K(o=-0.33,f=-2) USER MOD Single : A 59 TYR OH : rot -53:sc= 0.299 USER MOD Single : A 60 ASN : amide:sc= -0.0928 K(o=-0.093,f=-0.68) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 162:sc= -0.0875 (180deg=-0.754) USER MOD Single : A 65 SER OG : rot 98:sc= 0.59 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=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.868 -6.814 -4.791 1.00 9.67 N ATOM 2 CA MET A 1 11.701 -6.807 -3.387 1.00 10.38 C ATOM 3 C MET A 1 10.307 -7.332 -3.118 1.00 9.62 C ATOM 4 O MET A 1 9.507 -7.557 -4.023 1.00 9.62 O ATOM 5 CB MET A 1 12.051 -5.405 -2.883 1.00 13.77 C ATOM 6 CG MET A 1 12.210 -5.173 -1.327 1.00 16.29 C ATOM 7 SD MET A 1 12.781 -3.503 -0.898 1.00 17.17 S ATOM 8 CE MET A 1 11.188 -2.760 -0.904 1.00 16.11 C ATOM 0 H1 MET A 1 12.853 -6.574 -5.025 1.00 9.67 H new ATOM 0 H2 MET A 1 11.645 -7.759 -5.162 1.00 9.67 H new ATOM 0 H3 MET A 1 11.230 -6.114 -5.220 1.00 9.67 H new ATOM 0 HA MET A 1 12.367 -7.461 -2.824 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.986 -5.107 -3.358 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.280 -4.723 -3.241 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.252 -5.357 -0.841 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.915 -5.903 -0.929 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.279 -1.701 -0.661 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.740 -2.868 -1.892 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.556 -3.249 -0.163 1.00 16.11 H new ATOM 20 N GLN A 2 9.911 -7.474 -1.847 1.00 9.27 N ATOM 21 CA GLN A 2 8.637 -8.058 -1.541 1.00 9.07 C ATOM 22 C GLN A 2 8.180 -7.304 -0.272 1.00 8.72 C ATOM 23 O GLN A 2 8.937 -6.970 0.648 1.00 8.22 O ATOM 24 CB GLN A 2 8.884 -9.600 -1.293 1.00 14.46 C ATOM 25 CG GLN A 2 7.621 -10.431 -0.864 1.00 17.01 C ATOM 26 CD GLN A 2 7.949 -11.860 -0.481 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.672 -12.748 -1.286 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.530 -12.062 0.703 1.00 19.49 N ATOM 0 H GLN A 2 10.460 -7.191 -1.035 1.00 9.27 H new ATOM 0 HA GLN A 2 7.877 -7.977 -2.318 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.290 -10.036 -2.206 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.647 -9.708 -0.522 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.138 -9.937 -0.021 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.902 -10.437 -1.684 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.728 -11.271 1.316 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.777 -13.008 0.995 1.00 19.49 H new ATOM 37 N ILE A 3 6.858 -7.036 -0.199 1.00 5.87 N ATOM 38 CA ILE A 3 6.255 -6.363 1.004 1.00 5.07 C ATOM 39 C ILE A 3 4.953 -7.093 1.437 1.00 4.01 C ATOM 40 O ILE A 3 4.401 -7.811 0.595 1.00 4.61 O ATOM 41 CB ILE A 3 6.054 -4.821 0.910 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.259 -4.577 -0.400 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.459 -4.103 0.907 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.052 -3.056 -0.575 1.00 10.83 C ATOM 0 H ILE A 3 6.189 -7.264 -0.934 1.00 5.87 H new ATOM 0 HA ILE A 3 7.012 -6.460 1.782 1.00 5.07 H new ATOM 0 HB ILE A 3 5.506 -4.413 1.759 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.801 -4.986 -1.253 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.297 -5.088 -0.359 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.316 -3.024 0.841 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.992 -4.343 1.827 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.041 -4.445 0.051 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.494 -2.868 -1.492 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.494 -2.664 0.276 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.021 -2.561 -0.632 1.00 10.83 H new ATOM 56 N PHE A 4 4.508 -6.913 2.696 1.00 4.55 N ATOM 57 CA PHE A 4 3.373 -7.566 3.257 1.00 4.68 C ATOM 58 C PHE A 4 2.227 -6.676 3.678 1.00 5.30 C ATOM 59 O PHE A 4 2.409 -5.848 4.520 1.00 5.58 O ATOM 60 CB PHE A 4 3.851 -8.431 4.493 1.00 4.83 C ATOM 61 CG PHE A 4 4.836 -9.550 4.163 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.466 -10.419 3.149 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.131 -9.693 4.715 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.289 -11.459 2.739 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.984 -10.728 4.333 1.00 10.61 C ATOM 66 CZ PHE A 4 6.547 -11.667 3.337 1.00 8.90 C ATOM 0 H PHE A 4 4.966 -6.280 3.351 1.00 4.55 H new ATOM 0 HA PHE A 4 2.961 -8.173 2.451 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.312 -7.767 5.224 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.974 -8.870 4.970 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.511 -10.283 2.664 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.468 -8.980 5.453 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.960 -12.118 1.950 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.962 -10.823 4.781 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.165 -12.507 3.055 1.00 8.90 H new ATOM 76 N VAL A 5 1.018 -6.827 3.087 1.00 4.44 N ATOM 77 CA VAL A 5 -0.013 -5.773 3.248 1.00 3.87 C ATOM 78 C VAL A 5 -1.118 -6.407 4.077 1.00 4.93 C ATOM 79 O VAL A 5 -1.638 -7.497 3.758 1.00 6.84 O ATOM 80 CB VAL A 5 -0.511 -5.102 1.931 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.697 -4.145 2.148 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.670 -4.272 1.401 1.00 9.13 C ATOM 0 H VAL A 5 0.740 -7.628 2.520 1.00 4.44 H new ATOM 0 HA VAL A 5 0.422 -4.910 3.752 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.849 -5.881 1.248 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.995 -3.712 1.193 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.536 -4.696 2.574 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.402 -3.349 2.831 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.380 -3.776 0.475 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.950 -3.523 2.142 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.519 -4.928 1.210 1.00 9.13 H new ATOM 92 N LYS A 6 -1.459 -5.721 5.218 1.00 6.04 N ATOM 93 CA LYS A 6 -2.364 -6.299 6.205 1.00 6.12 C ATOM 94 C LYS A 6 -3.699 -5.597 6.099 1.00 6.57 C ATOM 95 O LYS A 6 -3.847 -4.341 6.259 1.00 5.76 O ATOM 96 CB LYS A 6 -1.808 -6.125 7.666 1.00 7.45 C ATOM 97 CG LYS A 6 -0.355 -6.648 7.844 1.00 11.12 C ATOM 98 CD LYS A 6 -0.259 -8.248 7.728 1.00 14.54 C ATOM 99 CE LYS A 6 1.185 -8.726 7.990 1.00 18.84 C ATOM 100 NZ LYS A 6 1.209 -10.197 8.166 1.00 20.55 N ATOM 0 H LYS A 6 -1.116 -4.789 5.450 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.464 -7.366 6.005 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.841 -5.069 7.935 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.463 -6.652 8.360 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.287 -6.193 7.089 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.024 -6.334 8.816 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.937 -8.711 8.445 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.579 -8.566 6.736 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.828 -8.441 7.157 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.582 -8.239 8.880 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.185 -10.542 8.071 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.846 -10.440 9.110 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.612 -10.643 7.441 1.00 20.55 H new ATOM 114 N THR A 7 -4.779 -6.417 5.846 1.00 7.41 N ATOM 115 CA THR A 7 -6.149 -5.871 5.783 1.00 7.48 C ATOM 116 C THR A 7 -6.809 -5.780 7.150 1.00 8.75 C ATOM 117 O THR A 7 -6.436 -6.431 8.123 1.00 8.58 O ATOM 118 CB THR A 7 -7.017 -6.622 4.832 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.406 -7.918 5.236 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.235 -6.745 3.548 1.00 9.17 C ATOM 0 H THR A 7 -4.713 -7.423 5.690 1.00 7.41 H new ATOM 0 HA THR A 7 -6.039 -4.855 5.404 1.00 7.48 H new ATOM 0 HB THR A 7 -7.949 -6.063 4.750 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.972 -8.320 4.544 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.827 -7.290 2.812 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.006 -5.751 3.165 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.307 -7.284 3.738 1.00 9.17 H new ATOM 128 N LEU A 8 -7.864 -4.959 7.292 1.00 9.84 N ATOM 129 CA LEU A 8 -8.612 -4.808 8.495 1.00 14.15 C ATOM 130 C LEU A 8 -9.301 -6.163 8.982 1.00 17.37 C ATOM 131 O LEU A 8 -9.457 -6.338 10.176 1.00 17.01 O ATOM 132 CB LEU A 8 -9.830 -3.790 8.179 1.00 16.63 C ATOM 133 CG LEU A 8 -10.659 -3.537 9.463 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.001 -2.717 10.571 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.994 -2.786 9.060 1.00 18.59 C ATOM 0 H LEU A 8 -8.209 -4.374 6.531 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.921 -4.466 9.265 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.437 -2.847 7.799 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.469 -4.206 7.400 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.803 -4.532 9.883 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.691 -2.617 11.409 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.094 -3.220 10.906 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.748 -1.728 10.190 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.590 -2.600 9.953 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.748 -1.837 8.583 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.564 -3.404 8.366 1.00 18.59 H new ATOM 147 N THR A 9 -9.570 -7.181 8.099 1.00 18.33 N ATOM 148 CA THR A 9 -10.187 -8.404 8.411 1.00 19.24 C ATOM 149 C THR A 9 -9.115 -9.463 8.510 1.00 19.48 C ATOM 150 O THR A 9 -9.370 -10.648 8.714 1.00 23.14 O ATOM 151 CB THR A 9 -11.222 -8.779 7.327 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.702 -8.549 6.023 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.444 -7.951 7.474 1.00 19.70 C ATOM 0 H THR A 9 -9.327 -7.111 7.111 1.00 18.33 H new ATOM 0 HA THR A 9 -10.717 -8.323 9.360 1.00 19.24 H new ATOM 0 HB THR A 9 -11.454 -9.836 7.454 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.375 -8.795 5.354 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.165 -8.226 6.704 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.882 -8.120 8.458 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.185 -6.898 7.369 1.00 19.70 H new ATOM 161 N GLY A 10 -7.856 -8.968 8.433 1.00 19.43 N ATOM 162 CA GLY A 10 -6.730 -9.653 9.064 1.00 18.74 C ATOM 163 C GLY A 10 -5.774 -10.301 8.073 1.00 17.62 C ATOM 164 O GLY A 10 -4.701 -10.731 8.448 1.00 19.74 O ATOM 0 H GLY A 10 -7.609 -8.108 7.944 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.177 -8.939 9.674 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.114 -10.418 9.739 1.00 18.74 H new ATOM 168 N LYS A 11 -6.211 -10.416 6.789 1.00 13.56 N ATOM 169 CA LYS A 11 -5.447 -11.063 5.745 1.00 11.91 C ATOM 170 C LYS A 11 -4.121 -10.338 5.474 1.00 10.18 C ATOM 171 O LYS A 11 -3.976 -9.164 5.541 1.00 9.10 O ATOM 172 CB LYS A 11 -6.268 -11.094 4.433 1.00 13.43 C ATOM 173 CG LYS A 11 -5.849 -12.151 3.405 1.00 16.69 C ATOM 174 CD LYS A 11 -6.827 -12.108 2.180 1.00 17.92 C ATOM 175 CE LYS A 11 -6.357 -13.171 1.190 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.233 -13.294 0.029 1.00 21.93 N ATOM 0 H LYS A 11 -7.110 -10.053 6.472 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.228 -12.075 6.085 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.315 -11.257 4.687 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.203 -10.113 3.963 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.827 -11.966 3.074 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.863 -13.141 3.860 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.851 -12.304 2.498 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.821 -11.121 1.717 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.349 -12.927 0.854 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.299 -14.133 1.699 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.893 -14.064 -0.582 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.201 -13.505 0.345 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.230 -12.401 -0.505 1.00 21.93 H new ATOM 190 N THR A 12 -3.064 -11.143 5.153 1.00 9.63 N ATOM 191 CA THR A 12 -1.832 -10.697 4.554 1.00 9.85 C ATOM 192 C THR A 12 -1.919 -10.932 3.050 1.00 11.66 C ATOM 193 O THR A 12 -2.143 -12.015 2.504 1.00 12.33 O ATOM 194 CB THR A 12 -0.683 -11.476 4.977 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.515 -11.328 6.389 1.00 10.91 O ATOM 196 CG2 THR A 12 0.639 -10.951 4.354 1.00 9.63 C ATOM 0 H THR A 12 -3.078 -12.149 5.322 1.00 9.63 H new ATOM 0 HA THR A 12 -1.706 -9.654 4.845 1.00 9.85 H new ATOM 0 HB THR A 12 -0.869 -12.504 4.667 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.114 -12.143 6.758 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.472 -11.564 4.698 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.575 -11.003 3.267 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.799 -9.917 4.659 1.00 9.63 H new ATOM 204 N ILE A 13 -1.635 -9.873 2.389 1.00 10.42 N ATOM 205 CA ILE A 13 -1.386 -9.847 0.919 1.00 11.84 C ATOM 206 C ILE A 13 0.121 -9.745 0.674 1.00 10.55 C ATOM 207 O ILE A 13 0.803 -8.783 1.066 1.00 11.92 O ATOM 208 CB ILE A 13 -2.041 -8.690 0.151 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.545 -8.436 0.549 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.971 -9.027 -1.385 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.141 -7.201 0.021 1.00 16.46 C ATOM 0 H ILE A 13 -1.557 -8.955 2.827 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.835 -10.768 0.546 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.496 -7.780 0.403 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.141 -9.282 0.206 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.616 -8.417 1.637 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.430 -8.220 -1.956 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.929 -9.137 -1.686 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.505 -9.957 -1.578 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.176 -7.125 0.355 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.578 -6.341 0.385 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.111 -7.220 -1.068 1.00 16.46 H new ATOM 223 N THR A 14 0.753 -10.718 0.019 1.00 9.39 N ATOM 224 CA THR A 14 2.154 -10.616 -0.373 1.00 9.63 C ATOM 225 C THR A 14 2.346 -9.978 -1.695 1.00 11.20 C ATOM 226 O THR A 14 1.750 -10.403 -2.666 1.00 11.63 O ATOM 227 CB THR A 14 2.792 -11.986 -0.331 1.00 10.38 C ATOM 228 OG1 THR A 14 2.632 -12.646 0.912 1.00 16.30 O ATOM 229 CG2 THR A 14 4.314 -11.831 -0.564 1.00 11.66 C ATOM 0 H THR A 14 0.309 -11.595 -0.253 1.00 9.39 H new ATOM 0 HA THR A 14 2.646 -9.960 0.345 1.00 9.63 H new ATOM 0 HB THR A 14 2.299 -12.580 -1.100 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.077 -12.130 1.616 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.788 -12.812 -0.536 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.488 -11.371 -1.537 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.739 -11.200 0.217 1.00 11.66 H new ATOM 237 N LEU A 15 3.179 -8.930 -1.805 1.00 8.29 N ATOM 238 CA LEU A 15 3.263 -8.114 -2.997 1.00 9.03 C ATOM 239 C LEU A 15 4.706 -7.958 -3.398 1.00 8.59 C ATOM 240 O LEU A 15 5.577 -7.706 -2.577 1.00 7.79 O ATOM 241 CB LEU A 15 2.711 -6.708 -2.723 1.00 11.08 C ATOM 242 CG LEU A 15 1.250 -6.569 -2.256 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.996 -5.077 -1.939 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.252 -7.096 -3.352 1.00 15.27 C ATOM 0 H LEU A 15 3.809 -8.635 -1.059 1.00 8.29 H new ATOM 0 HA LEU A 15 2.686 -8.601 -3.783 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.346 -6.244 -1.968 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.824 -6.124 -3.636 1.00 11.08 H new ATOM 0 HG LEU A 15 1.082 -7.174 -1.365 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.033 -4.946 -1.605 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.677 -4.751 -1.153 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.165 -4.481 -2.836 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.772 -6.986 -2.995 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.381 -6.520 -4.268 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.455 -8.148 -3.553 1.00 15.27 H new ATOM 256 N GLU A 16 4.998 -8.304 -4.674 1.00 11.04 N ATOM 257 CA GLU A 16 6.316 -8.059 -5.183 1.00 11.50 C ATOM 258 C GLU A 16 6.514 -6.681 -5.829 1.00 10.13 C ATOM 259 O GLU A 16 5.705 -6.275 -6.610 1.00 9.83 O ATOM 260 CB GLU A 16 6.581 -9.137 -6.313 1.00 17.22 C ATOM 261 CG GLU A 16 8.091 -9.232 -6.722 1.00 23.33 C ATOM 262 CD GLU A 16 8.187 -10.424 -7.656 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.919 -11.579 -7.125 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.583 -10.375 -8.837 1.00 28.90 O ATOM 0 H GLU A 16 4.347 -8.737 -5.329 1.00 11.04 H new ATOM 0 HA GLU A 16 6.996 -8.110 -4.332 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.242 -10.113 -5.964 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.986 -8.888 -7.192 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.421 -8.319 -7.217 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.726 -9.368 -5.847 1.00 23.33 H new ATOM 271 N VAL A 17 7.600 -5.975 -5.535 1.00 8.99 N ATOM 272 CA VAL A 17 7.701 -4.575 -5.857 1.00 8.85 C ATOM 273 C VAL A 17 9.153 -4.208 -6.010 1.00 8.04 C ATOM 274 O VAL A 17 9.997 -4.813 -5.357 1.00 8.99 O ATOM 275 CB VAL A 17 7.114 -3.604 -4.846 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.635 -3.897 -4.578 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.842 -3.786 -3.438 1.00 10.54 C ATOM 0 H VAL A 17 8.422 -6.361 -5.071 1.00 8.99 H new ATOM 0 HA VAL A 17 7.113 -4.471 -6.769 1.00 8.85 H new ATOM 0 HB VAL A 17 7.244 -2.605 -5.261 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.249 -3.183 -3.850 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.072 -3.808 -5.507 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.530 -4.908 -4.185 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.418 -3.088 -2.716 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.698 -4.807 -3.083 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.908 -3.588 -3.551 1.00 10.54 H new ATOM 287 N GLU A 18 9.469 -3.056 -6.697 1.00 7.29 N ATOM 288 CA GLU A 18 10.843 -2.504 -6.715 1.00 7.08 C ATOM 289 C GLU A 18 10.935 -1.270 -5.900 1.00 6.45 C ATOM 290 O GLU A 18 9.890 -0.637 -5.655 1.00 5.28 O ATOM 291 CB GLU A 18 11.328 -2.287 -8.185 1.00 10.28 C ATOM 292 CG GLU A 18 11.318 -3.587 -8.994 1.00 12.65 C ATOM 293 CD GLU A 18 12.010 -3.560 -10.359 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.243 -3.364 -10.312 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.344 -3.800 -11.400 1.00 14.33 O ATOM 0 H GLU A 18 8.792 -2.512 -7.232 1.00 7.29 H new ATOM 0 HA GLU A 18 11.516 -3.229 -6.257 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.687 -1.552 -8.673 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.337 -1.874 -8.176 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.787 -4.365 -8.391 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.280 -3.884 -9.146 1.00 12.65 H new ATOM 302 N PRO A 19 12.088 -0.803 -5.356 1.00 7.24 N ATOM 303 CA PRO A 19 12.091 0.507 -4.664 1.00 7.07 C ATOM 304 C PRO A 19 11.698 1.610 -5.596 1.00 6.65 C ATOM 305 O PRO A 19 11.409 2.684 -5.055 1.00 6.37 O ATOM 306 CB PRO A 19 13.603 0.581 -4.286 1.00 7.61 C ATOM 307 CG PRO A 19 14.110 -0.839 -4.074 1.00 8.16 C ATOM 308 CD PRO A 19 13.236 -1.671 -5.021 1.00 7.49 C ATOM 0 HA PRO A 19 11.397 0.605 -3.829 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.169 1.073 -5.077 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.740 1.173 -3.381 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.168 -0.929 -4.320 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.995 -1.157 -3.038 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.788 -1.956 -5.917 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.906 -2.593 -4.543 1.00 7.49 H new ATOM 316 N SER A 20 11.719 1.452 -6.930 1.00 6.80 N ATOM 317 CA SER A 20 11.327 2.495 -7.792 1.00 6.28 C ATOM 318 C SER A 20 9.883 2.426 -8.261 1.00 8.45 C ATOM 319 O SER A 20 9.428 3.302 -9.009 1.00 7.26 O ATOM 320 CB SER A 20 12.226 2.572 -9.048 1.00 8.57 C ATOM 321 OG SER A 20 13.561 2.902 -8.667 1.00 11.13 O ATOM 0 H SER A 20 12.010 0.596 -7.402 1.00 6.80 H new ATOM 0 HA SER A 20 11.437 3.387 -7.175 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.214 1.618 -9.574 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.839 3.322 -9.738 1.00 8.57 H new ATOM 0 HG SER A 20 14.127 2.948 -9.466 1.00 11.13 H new ATOM 327 N ASP A 21 9.056 1.541 -7.700 1.00 7.50 N ATOM 328 CA ASP A 21 7.609 1.595 -8.045 1.00 7.70 C ATOM 329 C ASP A 21 6.910 2.653 -7.134 1.00 7.08 C ATOM 330 O ASP A 21 7.332 2.828 -6.013 1.00 8.11 O ATOM 331 CB ASP A 21 6.810 0.292 -7.861 1.00 11.00 C ATOM 332 CG ASP A 21 7.264 -0.849 -8.745 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.614 -0.536 -9.958 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.344 -2.011 -8.320 1.00 18.03 O ATOM 0 H ASP A 21 9.328 0.812 -7.040 1.00 7.50 H new ATOM 0 HA ASP A 21 7.603 1.829 -9.110 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.882 -0.020 -6.819 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.758 0.494 -8.061 1.00 11.00 H new ATOM 339 N THR A 22 5.931 3.454 -7.620 1.00 5.37 N ATOM 340 CA THR A 22 5.198 4.355 -6.741 1.00 6.01 C ATOM 341 C THR A 22 4.179 3.657 -5.830 1.00 8.01 C ATOM 342 O THR A 22 3.798 2.504 -5.947 1.00 8.11 O ATOM 343 CB THR A 22 4.571 5.521 -7.545 1.00 8.92 C ATOM 344 OG1 THR A 22 3.414 5.076 -8.284 1.00 10.22 O ATOM 345 CG2 THR A 22 5.589 6.097 -8.530 1.00 9.65 C ATOM 0 H THR A 22 5.645 3.485 -8.599 1.00 5.37 H new ATOM 0 HA THR A 22 5.934 4.772 -6.053 1.00 6.01 H new ATOM 0 HB THR A 22 4.270 6.288 -6.831 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.034 5.830 -8.782 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.133 6.915 -9.087 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.455 6.469 -7.982 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.906 5.318 -9.223 1.00 9.65 H new ATOM 353 N ILE A 23 3.605 4.442 -4.888 1.00 8.32 N ATOM 354 CA ILE A 23 2.559 4.009 -4.022 1.00 9.92 C ATOM 355 C ILE A 23 1.269 3.655 -4.707 1.00 10.01 C ATOM 356 O ILE A 23 0.647 2.646 -4.372 1.00 8.71 O ATOM 357 CB ILE A 23 2.238 4.927 -2.825 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.513 5.400 -2.096 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.247 4.289 -1.818 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.438 4.295 -1.674 1.00 12.30 C ATOM 0 H ILE A 23 3.885 5.410 -4.731 1.00 8.32 H new ATOM 0 HA ILE A 23 3.015 3.100 -3.629 1.00 9.92 H new ATOM 0 HB ILE A 23 1.746 5.799 -3.256 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.057 6.082 -2.749 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.221 5.969 -1.213 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.062 4.984 -0.999 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.308 4.066 -2.324 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.674 3.368 -1.422 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.306 4.720 -1.170 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.916 3.623 -0.993 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.765 3.739 -2.552 1.00 12.30 H new ATOM 372 N GLU A 24 0.870 4.477 -5.736 1.00 9.54 N ATOM 373 CA GLU A 24 -0.261 4.264 -6.674 1.00 11.81 C ATOM 374 C GLU A 24 -0.112 2.908 -7.327 1.00 11.14 C ATOM 375 O GLU A 24 -1.098 2.204 -7.473 1.00 10.62 O ATOM 376 CB GLU A 24 -0.385 5.407 -7.614 1.00 19.24 C ATOM 377 CG GLU A 24 -1.707 5.474 -8.376 1.00 27.76 C ATOM 378 CD GLU A 24 -1.645 6.644 -9.295 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.886 6.574 -10.315 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.339 7.664 -9.038 1.00 34.80 O ATOM 0 H GLU A 24 1.363 5.348 -5.933 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.213 4.244 -6.143 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.258 6.334 -7.055 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.431 5.355 -8.335 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.870 4.555 -8.939 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.542 5.576 -7.683 1.00 27.76 H new ATOM 387 N ASN A 25 1.095 2.546 -7.807 1.00 9.43 N ATOM 388 CA ASN A 25 1.322 1.259 -8.442 1.00 10.96 C ATOM 389 C ASN A 25 1.113 0.069 -7.483 1.00 9.68 C ATOM 390 O ASN A 25 0.553 -0.952 -7.868 1.00 9.33 O ATOM 391 CB ASN A 25 2.785 1.279 -8.993 1.00 16.78 C ATOM 392 CG ASN A 25 3.032 0.087 -9.864 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.626 -0.878 -9.369 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.518 0.055 -11.135 1.00 24.70 N ATOM 0 H ASN A 25 1.923 3.140 -7.760 1.00 9.43 H new ATOM 0 HA ASN A 25 0.594 1.115 -9.240 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.954 2.194 -9.561 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.492 1.284 -8.164 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.620 -0.785 -11.705 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.034 0.871 -11.510 1.00 24.70 H new ATOM 401 N VAL A 26 1.586 0.260 -6.229 1.00 6.52 N ATOM 402 CA VAL A 26 1.334 -0.741 -5.166 1.00 5.53 C ATOM 403 C VAL A 26 -0.130 -1.027 -4.852 1.00 4.42 C ATOM 404 O VAL A 26 -0.504 -2.199 -4.871 1.00 3.40 O ATOM 405 CB VAL A 26 2.147 -0.518 -3.931 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.903 -1.684 -2.908 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.641 -0.683 -4.444 1.00 8.12 C ATOM 0 H VAL A 26 2.128 1.072 -5.934 1.00 6.52 H new ATOM 0 HA VAL A 26 1.691 -1.664 -5.622 1.00 5.53 H new ATOM 0 HB VAL A 26 1.916 0.435 -3.455 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.499 -1.513 -2.012 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.847 -1.718 -2.640 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.193 -2.632 -3.361 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.330 -0.538 -3.612 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.776 -1.683 -4.857 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.844 0.059 -5.216 1.00 8.12 H new ATOM 417 N LYS A 27 -0.955 0.077 -4.832 1.00 2.64 N ATOM 418 CA LYS A 27 -2.435 0.088 -4.742 1.00 4.14 C ATOM 419 C LYS A 27 -3.104 -0.624 -5.936 1.00 5.58 C ATOM 420 O LYS A 27 -4.035 -1.440 -5.782 1.00 4.11 O ATOM 421 CB LYS A 27 -3.058 1.529 -4.579 1.00 3.97 C ATOM 422 CG LYS A 27 -2.793 2.156 -3.223 1.00 7.45 C ATOM 423 CD LYS A 27 -3.328 3.601 -3.227 1.00 9.02 C ATOM 424 CE LYS A 27 -2.900 4.337 -1.897 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.590 5.567 -1.707 1.00 15.47 N ATOM 0 H LYS A 27 -0.572 1.021 -4.881 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.647 -0.467 -3.828 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.656 2.180 -5.356 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.135 1.470 -4.739 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.279 1.576 -2.438 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.724 2.150 -3.008 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.940 4.139 -4.092 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.414 3.595 -3.316 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.090 3.683 -1.046 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.827 4.526 -1.920 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.137 6.105 -0.941 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.558 6.122 -2.586 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.580 5.374 -1.455 1.00 15.47 H new ATOM 439 N ALA A 28 -2.659 -0.373 -7.145 1.00 6.61 N ATOM 440 CA ALA A 28 -3.005 -1.079 -8.357 1.00 7.74 C ATOM 441 C ALA A 28 -2.635 -2.615 -8.390 1.00 9.17 C ATOM 442 O ALA A 28 -3.423 -3.411 -8.932 1.00 11.45 O ATOM 443 CB ALA A 28 -2.538 -0.289 -9.569 1.00 7.68 C ATOM 0 H ALA A 28 -1.998 0.384 -7.320 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.093 -1.130 -8.386 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.803 -0.828 -10.479 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.020 0.689 -9.574 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.456 -0.161 -9.525 1.00 7.68 H new ATOM 449 N LYS A 29 -1.535 -3.029 -7.675 1.00 8.96 N ATOM 450 CA LYS A 29 -1.467 -4.445 -7.441 1.00 7.90 C ATOM 451 C LYS A 29 -2.470 -4.969 -6.440 1.00 6.92 C ATOM 452 O LYS A 29 -3.054 -6.008 -6.643 1.00 6.87 O ATOM 453 CB LYS A 29 0.013 -4.867 -7.128 1.00 10.28 C ATOM 454 CG LYS A 29 0.299 -6.345 -7.425 1.00 14.94 C ATOM 455 CD LYS A 29 1.803 -6.710 -7.471 1.00 19.69 C ATOM 456 CE LYS A 29 2.687 -5.935 -8.518 1.00 22.63 C ATOM 457 NZ LYS A 29 2.415 -6.299 -9.892 1.00 24.98 N ATOM 0 H LYS A 29 -0.782 -2.450 -7.303 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.773 -4.934 -8.366 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.692 -4.248 -7.715 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.226 -4.667 -6.078 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.187 -6.956 -6.665 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.155 -6.605 -8.381 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.224 -6.542 -6.480 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.888 -7.777 -7.677 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.524 -4.864 -8.396 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.739 -6.124 -8.303 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.032 -5.751 -10.525 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.597 -7.314 -10.025 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.420 -6.094 -10.115 1.00 24.98 H new ATOM 471 N ILE A 30 -2.724 -4.261 -5.367 1.00 4.57 N ATOM 472 CA ILE A 30 -3.771 -4.601 -4.406 1.00 5.58 C ATOM 473 C ILE A 30 -5.044 -4.694 -5.138 1.00 7.26 C ATOM 474 O ILE A 30 -5.699 -5.711 -5.035 1.00 9.46 O ATOM 475 CB ILE A 30 -3.850 -3.671 -3.229 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.424 -3.688 -2.552 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.985 -4.034 -2.277 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.342 -2.783 -1.354 1.00 2.00 C ATOM 0 H ILE A 30 -2.206 -3.417 -5.123 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.526 -5.562 -3.953 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.097 -2.657 -3.544 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.181 -4.707 -2.250 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.675 -3.385 -3.284 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.999 -3.332 -1.443 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.935 -3.985 -2.809 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.833 -5.044 -1.898 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.340 -2.834 -0.928 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.556 -1.758 -1.657 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.070 -3.100 -0.608 1.00 2.00 H new ATOM 490 N GLN A 31 -5.434 -3.715 -5.972 1.00 7.06 N ATOM 491 CA GLN A 31 -6.551 -3.908 -6.933 1.00 8.67 C ATOM 492 C GLN A 31 -6.523 -5.173 -7.847 1.00 10.90 C ATOM 493 O GLN A 31 -7.596 -5.772 -7.970 1.00 9.63 O ATOM 494 CB GLN A 31 -6.522 -2.725 -7.965 1.00 9.12 C ATOM 495 CG GLN A 31 -7.724 -2.780 -8.933 1.00 10.76 C ATOM 496 CD GLN A 31 -7.764 -1.530 -9.853 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.818 -0.768 -9.874 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.895 -1.329 -10.461 1.00 14.76 N ATOM 0 H GLN A 31 -5.003 -2.791 -6.006 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.418 -3.988 -6.277 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.529 -1.775 -7.430 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.594 -2.763 -8.535 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.662 -3.681 -9.543 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.651 -2.844 -8.363 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.641 -2.021 -10.392 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.037 -0.479 -11.007 1.00 14.76 H new ATOM 507 N ASP A 32 -5.412 -5.629 -8.434 1.00 10.93 N ATOM 508 CA ASP A 32 -5.289 -6.878 -9.197 1.00 14.01 C ATOM 509 C ASP A 32 -5.596 -8.108 -8.296 1.00 14.04 C ATOM 510 O ASP A 32 -6.270 -9.090 -8.635 1.00 13.39 O ATOM 511 CB ASP A 32 -3.849 -6.859 -9.732 1.00 18.01 C ATOM 512 CG ASP A 32 -3.461 -8.045 -10.598 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.367 -8.688 -11.142 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.317 -8.535 -10.480 1.00 25.17 O ATOM 0 H ASP A 32 -4.532 -5.114 -8.389 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.005 -6.956 -10.015 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.706 -5.946 -10.310 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.165 -6.810 -8.885 1.00 18.01 H new ATOM 519 N LYS A 33 -5.077 -8.072 -7.038 1.00 14.22 N ATOM 520 CA LYS A 33 -5.185 -9.170 -6.088 1.00 14.00 C ATOM 521 C LYS A 33 -6.623 -9.310 -5.612 1.00 12.37 C ATOM 522 O LYS A 33 -7.165 -10.384 -5.576 1.00 12.17 O ATOM 523 CB LYS A 33 -4.197 -9.010 -4.882 1.00 18.62 C ATOM 524 CG LYS A 33 -2.670 -9.034 -5.238 1.00 24.00 C ATOM 525 CD LYS A 33 -2.229 -10.379 -5.793 1.00 27.61 C ATOM 526 CE LYS A 33 -0.725 -10.403 -6.107 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.368 -11.615 -6.864 1.00 30.06 N ATOM 0 H LYS A 33 -4.572 -7.266 -6.670 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.896 -10.086 -6.603 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.418 -8.069 -4.379 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.396 -9.808 -4.167 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.457 -8.254 -5.969 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.087 -8.803 -4.346 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.462 -11.163 -5.073 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.793 -10.601 -6.699 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.455 -9.517 -6.682 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.155 -10.367 -5.179 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.652 -11.611 -7.065 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.607 -12.458 -6.303 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.897 -11.634 -7.759 1.00 30.06 H new ATOM 541 N GLU A 34 -7.253 -8.216 -5.181 1.00 10.11 N ATOM 542 CA GLU A 34 -8.487 -8.271 -4.379 1.00 10.07 C ATOM 543 C GLU A 34 -9.648 -7.482 -4.996 1.00 9.32 C ATOM 544 O GLU A 34 -10.744 -7.518 -4.438 1.00 11.61 O ATOM 545 CB GLU A 34 -8.132 -7.852 -2.923 1.00 14.77 C ATOM 546 CG GLU A 34 -7.322 -8.876 -1.998 1.00 18.75 C ATOM 547 CD GLU A 34 -8.118 -10.121 -1.543 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.252 -9.945 -0.939 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.651 -11.244 -1.854 1.00 25.19 O ATOM 0 H GLU A 34 -6.928 -7.269 -5.374 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.871 -9.291 -4.365 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.554 -6.929 -2.977 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.065 -7.614 -2.412 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.437 -9.208 -2.540 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.973 -8.344 -1.113 1.00 18.75 H new ATOM 556 N GLY A 35 -9.502 -6.716 -6.161 1.00 7.22 N ATOM 557 CA GLY A 35 -10.596 -6.029 -6.786 1.00 6.29 C ATOM 558 C GLY A 35 -10.955 -4.625 -6.283 1.00 6.93 C ATOM 559 O GLY A 35 -11.864 -3.935 -6.793 1.00 7.41 O ATOM 0 H GLY A 35 -8.611 -6.595 -6.643 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.377 -5.955 -7.851 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.483 -6.655 -6.686 1.00 6.29 H new ATOM 563 N ILE A 36 -10.237 -4.049 -5.308 1.00 5.86 N ATOM 564 CA ILE A 36 -10.442 -2.768 -4.712 1.00 6.07 C ATOM 565 C ILE A 36 -9.710 -1.706 -5.533 1.00 6.36 C ATOM 566 O ILE A 36 -8.516 -1.780 -5.675 1.00 6.18 O ATOM 567 CB ILE A 36 -9.920 -2.749 -3.282 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.289 -3.994 -2.471 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.410 -1.483 -2.581 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.239 -4.369 -1.447 1.00 9.49 C ATOM 0 H ILE A 36 -9.435 -4.528 -4.898 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.511 -2.557 -4.695 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.832 -2.753 -3.341 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.238 -3.821 -1.963 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.440 -4.832 -3.152 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.038 -1.467 -1.557 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.043 -0.606 -3.114 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.500 -1.471 -2.571 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.560 -5.259 -0.906 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.295 -4.572 -1.952 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.105 -3.546 -0.745 1.00 9.49 H new ATOM 582 N PRO A 37 -10.433 -0.725 -6.138 1.00 8.65 N ATOM 583 CA PRO A 37 -9.750 0.382 -6.884 1.00 9.18 C ATOM 584 C PRO A 37 -8.836 1.268 -6.010 1.00 9.85 C ATOM 585 O PRO A 37 -9.180 1.427 -4.800 1.00 8.51 O ATOM 586 CB PRO A 37 -10.944 1.245 -7.362 1.00 11.42 C ATOM 587 CG PRO A 37 -12.131 0.870 -6.462 1.00 9.27 C ATOM 588 CD PRO A 37 -11.877 -0.539 -5.984 1.00 8.33 C ATOM 0 HA PRO A 37 -9.098 -0.021 -7.659 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.714 2.307 -7.280 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.172 1.048 -8.409 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.211 1.557 -5.620 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.070 0.930 -7.013 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.185 -0.667 -4.946 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.436 -1.265 -6.575 1.00 8.33 H new ATOM 596 N PRO A 38 -7.764 1.913 -6.482 1.00 8.71 N ATOM 597 CA PRO A 38 -6.916 2.695 -5.625 1.00 9.08 C ATOM 598 C PRO A 38 -7.509 3.783 -4.759 1.00 9.28 C ATOM 599 O PRO A 38 -6.904 4.173 -3.792 1.00 6.50 O ATOM 600 CB PRO A 38 -5.874 3.255 -6.580 1.00 10.31 C ATOM 601 CG PRO A 38 -5.653 2.016 -7.533 1.00 10.81 C ATOM 602 CD PRO A 38 -7.046 1.482 -7.605 1.00 12.00 C ATOM 0 HA PRO A 38 -6.556 2.036 -4.835 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.235 4.132 -7.118 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.959 3.550 -6.067 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.269 2.307 -8.511 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.952 1.292 -7.118 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.533 1.826 -8.517 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.029 0.393 -7.644 1.00 12.00 H new ATOM 610 N ASP A 39 -8.591 4.422 -5.195 1.00 11.20 N ATOM 611 CA ASP A 39 -9.266 5.578 -4.689 1.00 14.96 C ATOM 612 C ASP A 39 -10.073 5.231 -3.461 1.00 13.99 C ATOM 613 O ASP A 39 -10.356 6.041 -2.621 1.00 13.75 O ATOM 614 CB ASP A 39 -10.203 6.151 -5.845 1.00 24.16 C ATOM 615 CG ASP A 39 -9.414 6.840 -6.893 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.526 6.305 -7.589 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.714 8.089 -7.051 1.00 34.22 O ATOM 0 H ASP A 39 -9.067 4.078 -6.029 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.540 6.335 -4.393 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.770 5.335 -6.293 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.927 6.845 -5.418 1.00 24.16 H new ATOM 622 N GLN A 40 -10.271 3.953 -3.237 1.00 11.60 N ATOM 623 CA GLN A 40 -10.770 3.415 -2.007 1.00 10.76 C ATOM 624 C GLN A 40 -9.673 2.949 -1.061 1.00 8.01 C ATOM 625 O GLN A 40 -9.946 2.458 -0.010 1.00 8.96 O ATOM 626 CB GLN A 40 -11.624 2.224 -2.225 1.00 11.14 C ATOM 627 CG GLN A 40 -12.974 2.533 -2.900 1.00 14.85 C ATOM 628 CD GLN A 40 -14.085 1.514 -2.797 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.428 0.836 -3.764 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.570 1.331 -1.527 1.00 18.16 N ATOM 0 H GLN A 40 -10.079 3.237 -3.938 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.327 4.245 -1.573 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.079 1.507 -2.839 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.812 1.744 -1.265 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.345 3.470 -2.484 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.782 2.708 -3.959 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.245 1.928 -0.766 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.256 0.598 -1.344 1.00 18.16 H new ATOM 639 N GLN A 41 -8.350 3.114 -1.359 1.00 6.52 N ATOM 640 CA GLN A 41 -7.307 2.599 -0.476 1.00 3.87 C ATOM 641 C GLN A 41 -6.515 3.746 0.089 1.00 4.79 C ATOM 642 O GLN A 41 -6.013 4.595 -0.615 1.00 6.34 O ATOM 643 CB GLN A 41 -6.360 1.765 -1.304 1.00 4.20 C ATOM 644 CG GLN A 41 -6.980 0.580 -2.092 1.00 3.20 C ATOM 645 CD GLN A 41 -5.935 -0.118 -2.912 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.836 -0.408 -2.427 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.267 -0.378 -4.165 1.00 7.13 N ATOM 0 H GLN A 41 -8.005 3.592 -2.191 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.761 2.018 0.327 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.861 2.423 -2.016 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.590 1.368 -0.643 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.436 -0.126 -1.398 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.775 0.946 -2.742 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.189 -0.116 -4.513 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.601 -0.841 -4.784 1.00 7.13 H new ATOM 656 N ARG A 42 -6.285 3.639 1.404 1.00 5.73 N ATOM 657 CA ARG A 42 -5.134 4.292 2.039 1.00 6.97 C ATOM 658 C ARG A 42 -4.186 3.224 2.473 1.00 7.15 C ATOM 659 O ARG A 42 -4.566 2.081 2.793 1.00 7.33 O ATOM 660 CB ARG A 42 -5.519 5.198 3.245 1.00 13.23 C ATOM 661 CG ARG A 42 -6.082 6.518 2.760 1.00 21.27 C ATOM 662 CD ARG A 42 -6.051 7.568 3.847 1.00 26.14 C ATOM 663 NE ARG A 42 -6.525 8.790 3.108 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.781 9.268 3.119 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.763 8.554 3.648 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.080 10.538 2.684 1.00 36.39 N ATOM 0 H ARG A 42 -6.877 3.110 2.045 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.677 4.960 1.309 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.254 4.690 3.869 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.642 5.377 3.867 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.508 6.866 1.901 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.108 6.374 2.421 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.707 7.314 4.680 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.050 7.701 4.258 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.836 9.298 2.553 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.568 7.637 4.050 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.715 8.921 3.654 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.338 11.147 2.340 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.044 10.871 2.705 1.00 36.39 H new ATOM 680 N LEU A 43 -2.892 3.565 2.584 1.00 4.65 N ATOM 681 CA LEU A 43 -1.849 2.654 3.028 1.00 3.51 C ATOM 682 C LEU A 43 -1.055 3.179 4.181 1.00 5.56 C ATOM 683 O LEU A 43 -0.588 4.338 4.199 1.00 4.19 O ATOM 684 CB LEU A 43 -0.907 2.232 1.864 1.00 3.74 C ATOM 685 CG LEU A 43 -1.502 1.223 0.878 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.572 1.044 -0.356 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.031 -0.115 1.557 1.00 6.41 C ATOM 0 H LEU A 43 -2.546 4.498 2.362 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.375 1.768 3.382 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.614 3.125 1.313 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.002 1.808 2.289 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.428 1.644 0.485 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.014 0.323 -1.043 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.451 2.002 -0.863 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.402 0.682 -0.028 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.437 -0.776 0.791 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.208 -0.614 2.068 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.812 0.127 2.278 1.00 6.41 H new ATOM 699 N ILE A 44 -0.828 2.318 5.192 1.00 4.58 N ATOM 700 CA ILE A 44 -0.056 2.796 6.393 1.00 5.55 C ATOM 701 C ILE A 44 1.220 1.929 6.594 1.00 5.46 C ATOM 702 O ILE A 44 1.209 0.698 6.536 1.00 6.04 O ATOM 703 CB ILE A 44 -0.999 2.838 7.658 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.180 3.871 7.318 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.111 3.258 8.897 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.157 4.187 8.448 1.00 13.90 C ATOM 0 H ILE A 44 -1.138 1.347 5.222 1.00 4.58 H new ATOM 0 HA ILE A 44 0.293 3.816 6.233 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.458 1.881 7.907 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.730 4.806 6.985 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.748 3.474 6.477 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.731 3.298 9.792 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.685 2.527 9.039 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.327 4.240 8.715 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.906 4.895 8.094 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.649 3.269 8.771 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.614 4.622 9.287 1.00 13.90 H new ATOM 718 N PHE A 45 2.362 2.610 6.821 1.00 6.75 N ATOM 719 CA PHE A 45 3.617 1.971 7.197 1.00 4.70 C ATOM 720 C PHE A 45 4.119 2.620 8.427 1.00 6.34 C ATOM 721 O PHE A 45 4.433 3.814 8.416 1.00 5.45 O ATOM 722 CB PHE A 45 4.532 2.216 5.989 1.00 5.51 C ATOM 723 CG PHE A 45 6.000 1.687 6.136 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.334 0.372 6.353 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.069 2.649 5.975 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.626 -0.056 6.444 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.395 2.220 6.154 1.00 6.64 C ATOM 728 CZ PHE A 45 8.670 0.823 6.338 1.00 6.84 C ATOM 0 H PHE A 45 2.428 3.625 6.745 1.00 6.75 H new ATOM 0 HA PHE A 45 3.540 0.906 7.416 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.082 1.748 5.114 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.568 3.288 5.794 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.540 -0.353 6.456 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.852 3.676 5.722 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.828 -1.105 6.602 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.203 2.937 6.153 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.689 0.470 6.392 1.00 6.84 H new ATOM 738 N ALA A 46 4.222 1.792 9.528 1.00 6.53 N ATOM 739 CA ALA A 46 4.697 2.256 10.801 1.00 7.15 C ATOM 740 C ALA A 46 4.173 3.590 11.357 1.00 9.00 C ATOM 741 O ALA A 46 4.855 4.380 12.007 1.00 11.15 O ATOM 742 CB ALA A 46 6.242 2.267 10.807 1.00 8.99 C ATOM 0 H ALA A 46 3.971 0.804 9.514 1.00 6.53 H new ATOM 0 HA ALA A 46 4.264 1.529 11.488 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.600 2.620 11.774 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.614 1.258 10.629 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.604 2.931 10.022 1.00 8.99 H new ATOM 748 N GLY A 47 2.828 3.849 11.164 1.00 9.35 N ATOM 749 CA GLY A 47 2.034 5.048 11.603 1.00 11.68 C ATOM 750 C GLY A 47 2.040 6.199 10.647 1.00 11.14 C ATOM 751 O GLY A 47 1.564 7.301 10.947 1.00 13.93 O ATOM 0 H GLY A 47 2.240 3.181 10.666 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.002 4.740 11.769 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.423 5.390 12.562 1.00 11.68 H new ATOM 755 N LYS A 48 2.659 5.985 9.473 1.00 10.47 N ATOM 756 CA LYS A 48 2.764 7.026 8.519 1.00 8.82 C ATOM 757 C LYS A 48 1.910 6.645 7.269 1.00 7.68 C ATOM 758 O LYS A 48 1.971 5.530 6.722 1.00 6.47 O ATOM 759 CB LYS A 48 4.239 7.369 8.203 1.00 9.74 C ATOM 760 CG LYS A 48 4.312 8.562 7.197 1.00 14.14 C ATOM 761 CD LYS A 48 5.653 9.286 7.070 1.00 16.32 C ATOM 762 CE LYS A 48 6.935 8.479 6.797 1.00 20.04 C ATOM 763 NZ LYS A 48 8.092 9.322 6.535 1.00 23.92 N ATOM 0 H LYS A 48 3.080 5.099 9.193 1.00 10.47 H new ATOM 0 HA LYS A 48 2.358 7.953 8.924 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.765 7.626 9.122 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.740 6.498 7.782 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.034 8.190 6.211 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.558 9.295 7.486 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.553 10.018 6.269 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.810 9.844 7.993 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.145 7.840 7.654 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.770 7.823 5.943 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.924 8.724 6.358 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.908 9.914 5.700 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.272 9.931 7.359 1.00 23.92 H new ATOM 777 N GLN A 49 1.129 7.664 6.859 1.00 8.89 N ATOM 778 CA GLN A 49 0.354 7.714 5.661 1.00 7.18 C ATOM 779 C GLN A 49 1.238 7.961 4.419 1.00 8.23 C ATOM 780 O GLN A 49 2.244 8.705 4.449 1.00 9.70 O ATOM 781 CB GLN A 49 -0.696 8.883 5.816 1.00 11.67 C ATOM 782 CG GLN A 49 -1.753 8.906 6.978 1.00 15.82 C ATOM 783 CD GLN A 49 -2.911 7.934 6.812 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.183 7.422 5.704 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.760 7.817 7.862 1.00 20.67 N ATOM 0 H GLN A 49 1.035 8.517 7.411 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.145 6.756 5.514 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.126 9.809 5.892 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.255 8.928 4.882 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.244 8.685 7.916 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.155 9.916 7.064 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.523 8.241 8.759 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.636 7.305 7.755 1.00 20.67 H new ATOM 794 N LEU A 50 0.851 7.459 3.197 1.00 6.51 N ATOM 795 CA LEU A 50 1.699 7.345 1.952 1.00 7.41 C ATOM 796 C LEU A 50 1.026 7.925 0.712 1.00 8.27 C ATOM 797 O LEU A 50 0.106 7.351 0.112 1.00 8.34 O ATOM 798 CB LEU A 50 2.104 5.826 1.614 1.00 7.13 C ATOM 799 CG LEU A 50 2.745 4.990 2.730 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.831 3.587 2.274 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.079 5.574 3.190 1.00 9.11 C ATOM 0 H LEU A 50 -0.095 7.109 3.045 1.00 6.51 H new ATOM 0 HA LEU A 50 2.591 7.926 2.188 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.206 5.306 1.280 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.794 5.843 0.770 1.00 7.13 H new ATOM 0 HG LEU A 50 2.120 5.017 3.623 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.285 2.978 3.056 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.830 3.213 2.057 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.441 3.534 1.372 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.496 4.950 3.980 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.772 5.606 2.349 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.923 6.584 3.569 1.00 9.11 H new ATOM 813 N GLU A 51 1.458 9.174 0.329 1.00 9.43 N ATOM 814 CA GLU A 51 0.979 9.867 -0.883 1.00 11.90 C ATOM 815 C GLU A 51 1.372 9.146 -2.131 1.00 11.49 C ATOM 816 O GLU A 51 2.425 8.532 -2.350 1.00 9.88 O ATOM 817 CB GLU A 51 1.500 11.291 -1.051 1.00 16.56 C ATOM 818 CG GLU A 51 1.105 12.314 0.085 1.00 26.06 C ATOM 819 CD GLU A 51 -0.361 12.656 0.191 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.911 13.361 -0.701 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.027 12.164 1.138 1.00 32.13 O ATOM 0 H GLU A 51 2.144 9.711 0.860 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.101 9.889 -0.738 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.587 11.253 -1.115 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.138 11.679 -2.003 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.432 11.907 1.042 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.662 13.237 -0.076 1.00 26.06 H new ATOM 828 N ASP A 52 0.344 9.112 -3.023 1.00 12.71 N ATOM 829 CA ASP A 52 0.306 8.212 -4.178 1.00 16.56 C ATOM 830 C ASP A 52 1.494 8.221 -5.191 1.00 15.83 C ATOM 831 O ASP A 52 1.851 7.121 -5.625 1.00 17.21 O ATOM 832 CB ASP A 52 -1.030 8.237 -4.903 1.00 21.05 C ATOM 833 CG ASP A 52 -2.077 8.128 -3.931 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.431 9.198 -3.310 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.646 7.039 -3.631 1.00 28.37 O ATOM 0 H ASP A 52 -0.476 9.714 -2.949 1.00 12.71 H new ATOM 0 HA ASP A 52 0.444 7.257 -3.672 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.135 9.161 -5.471 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.089 7.415 -5.617 1.00 21.05 H new ATOM 840 N GLY A 53 2.012 9.407 -5.619 1.00 15.00 N ATOM 841 CA GLY A 53 3.042 9.519 -6.669 1.00 11.77 C ATOM 842 C GLY A 53 4.491 9.382 -6.204 1.00 11.10 C ATOM 843 O GLY A 53 5.443 9.362 -7.026 1.00 11.25 O ATOM 0 H GLY A 53 1.721 10.308 -5.239 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.849 8.755 -7.422 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.929 10.486 -7.160 1.00 11.77 H new ATOM 847 N ARG A 54 4.655 9.337 -4.866 1.00 8.53 N ATOM 848 CA ARG A 54 5.989 9.115 -4.286 1.00 9.05 C ATOM 849 C ARG A 54 6.436 7.630 -4.407 1.00 8.96 C ATOM 850 O ARG A 54 5.613 6.743 -4.416 1.00 11.60 O ATOM 851 CB ARG A 54 6.016 9.512 -2.795 1.00 7.97 C ATOM 852 CG ARG A 54 5.843 11.014 -2.540 1.00 9.62 C ATOM 853 CD ARG A 54 7.108 11.798 -2.334 1.00 12.20 C ATOM 854 NE ARG A 54 6.811 13.246 -2.077 1.00 18.23 N ATOM 855 CZ ARG A 54 7.778 14.119 -1.650 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.074 13.781 -1.758 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.467 15.296 -1.129 1.00 23.38 N ATOM 0 H ARG A 54 3.903 9.448 -4.186 1.00 8.53 H new ATOM 0 HA ARG A 54 6.678 9.741 -4.852 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.225 8.973 -2.273 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.962 9.188 -2.362 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.305 11.446 -3.384 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.212 11.143 -1.660 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.664 11.383 -1.493 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.744 11.705 -3.214 1.00 12.20 H new ATOM 0 HE ARG A 54 5.862 13.591 -2.224 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.334 12.879 -2.156 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.798 14.427 -1.442 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.489 15.571 -1.038 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.205 15.928 -0.819 1.00 23.38 H new ATOM 871 N THR A 55 7.751 7.299 -4.514 1.00 9.05 N ATOM 872 CA THR A 55 8.218 5.916 -4.574 1.00 9.03 C ATOM 873 C THR A 55 8.504 5.383 -3.200 1.00 8.15 C ATOM 874 O THR A 55 8.646 6.080 -2.189 1.00 5.91 O ATOM 875 CB THR A 55 9.403 5.744 -5.518 1.00 11.15 C ATOM 876 OG1 THR A 55 10.421 6.793 -5.271 1.00 11.95 O ATOM 877 CG2 THR A 55 8.898 5.752 -6.919 1.00 11.71 C ATOM 0 H THR A 55 8.501 7.989 -4.560 1.00 9.05 H new ATOM 0 HA THR A 55 7.409 5.318 -4.995 1.00 9.03 H new ATOM 0 HB THR A 55 9.899 4.790 -5.339 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.242 6.379 -4.932 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.734 5.630 -7.608 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.192 4.933 -7.056 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.398 6.699 -7.120 1.00 11.71 H new ATOM 885 N LEU A 56 8.717 4.046 -3.103 1.00 6.91 N ATOM 886 CA LEU A 56 9.144 3.324 -1.901 1.00 8.29 C ATOM 887 C LEU A 56 10.571 3.815 -1.434 1.00 8.05 C ATOM 888 O LEU A 56 10.840 3.974 -0.202 1.00 10.17 O ATOM 889 CB LEU A 56 9.260 1.791 -2.233 1.00 6.60 C ATOM 890 CG LEU A 56 7.962 0.875 -2.146 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.878 1.310 -3.139 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.341 -0.599 -2.378 1.00 8.64 C ATOM 0 H LEU A 56 8.587 3.425 -3.901 1.00 6.91 H new ATOM 0 HA LEU A 56 8.411 3.507 -1.115 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.655 1.704 -3.245 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.006 1.366 -1.562 1.00 6.60 H new ATOM 0 HG LEU A 56 7.546 0.990 -1.145 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.012 0.655 -3.042 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.582 2.337 -2.927 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.269 1.247 -4.155 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.446 -1.219 -2.317 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.791 -0.708 -3.365 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.054 -0.915 -1.617 1.00 8.64 H new ATOM 904 N SER A 57 11.486 4.248 -2.383 1.00 8.92 N ATOM 905 CA SER A 57 12.742 4.845 -1.967 1.00 9.00 C ATOM 906 C SER A 57 12.606 6.217 -1.300 1.00 9.44 C ATOM 907 O SER A 57 13.476 6.652 -0.557 1.00 10.91 O ATOM 908 CB SER A 57 13.653 5.039 -3.220 1.00 10.32 C ATOM 909 OG SER A 57 13.073 5.851 -4.274 1.00 13.59 O ATOM 0 H SER A 57 11.351 4.182 -3.392 1.00 8.92 H new ATOM 0 HA SER A 57 13.160 4.159 -1.230 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.591 5.496 -2.903 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.898 4.059 -3.629 1.00 10.32 H new ATOM 0 HG SER A 57 13.707 5.923 -5.018 1.00 13.59 H new ATOM 915 N ASP A 58 11.496 6.926 -1.572 1.00 9.11 N ATOM 916 CA ASP A 58 11.173 8.237 -1.020 1.00 7.91 C ATOM 917 C ASP A 58 10.250 8.102 0.187 1.00 9.12 C ATOM 918 O ASP A 58 9.868 9.119 0.729 1.00 8.61 O ATOM 919 CB ASP A 58 10.682 9.074 -2.213 1.00 8.41 C ATOM 920 CG ASP A 58 10.723 10.570 -1.911 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.577 11.007 -1.085 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.087 11.392 -2.672 1.00 11.70 O ATOM 0 H ASP A 58 10.777 6.581 -2.208 1.00 9.11 H new ATOM 0 HA ASP A 58 12.018 8.770 -0.584 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.301 8.862 -3.085 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.663 8.782 -2.467 1.00 8.41 H new ATOM 927 N TYR A 59 9.959 6.832 0.568 1.00 7.97 N ATOM 928 CA TYR A 59 9.142 6.690 1.703 1.00 8.45 C ATOM 929 C TYR A 59 9.678 5.686 2.687 1.00 10.98 C ATOM 930 O TYR A 59 9.025 5.424 3.706 1.00 12.95 O ATOM 931 CB TYR A 59 7.726 6.183 1.442 1.00 7.94 C ATOM 932 CG TYR A 59 6.798 7.376 1.577 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.571 7.892 2.820 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.054 7.828 0.499 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.692 9.021 3.047 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.101 8.863 0.677 1.00 6.52 C ATOM 937 CZ TYR A 59 4.934 9.440 1.943 1.00 6.76 C ATOM 938 OH TYR A 59 3.808 10.284 2.276 1.00 7.63 O ATOM 0 H TYR A 59 10.273 5.974 0.115 1.00 7.97 H new ATOM 0 HA TYR A 59 9.131 7.715 2.073 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.650 5.746 0.447 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.458 5.403 2.154 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.066 7.441 3.667 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.200 7.392 -0.478 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.624 9.510 4.007 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.507 9.204 -0.158 1.00 6.52 H new ATOM 0 HH TYR A 59 3.254 9.839 2.951 1.00 7.63 H new ATOM 948 N ASN A 60 10.914 5.188 2.525 1.00 12.38 N ATOM 949 CA ASN A 60 11.621 4.255 3.382 1.00 13.94 C ATOM 950 C ASN A 60 10.957 2.934 3.571 1.00 14.16 C ATOM 951 O ASN A 60 10.959 2.342 4.651 1.00 14.26 O ATOM 952 CB ASN A 60 12.230 5.016 4.616 1.00 19.23 C ATOM 953 CG ASN A 60 13.350 4.220 5.326 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.167 3.562 4.643 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.310 4.122 6.622 1.00 24.09 N ATOM 0 H ASN A 60 11.481 5.457 1.721 1.00 12.38 H new ATOM 0 HA ASN A 60 12.499 3.867 2.866 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.628 5.975 4.284 1.00 19.23 H new ATOM 0 HB3 ASN A 60 11.436 5.231 5.331 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.955 3.497 7.106 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.634 4.670 7.154 1.00 24.09 H new ATOM 962 N ILE A 61 10.361 2.412 2.467 1.00 11.08 N ATOM 963 CA ILE A 61 9.665 1.143 2.567 1.00 11.78 C ATOM 964 C ILE A 61 10.688 0.109 2.194 1.00 13.74 C ATOM 965 O ILE A 61 11.270 0.227 1.144 1.00 14.60 O ATOM 966 CB ILE A 61 8.353 1.060 1.780 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.366 2.173 2.269 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.735 -0.344 1.887 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.145 2.424 1.327 1.00 11.42 C ATOM 0 H ILE A 61 10.357 2.843 1.543 1.00 11.08 H new ATOM 0 HA ILE A 61 9.294 0.982 3.579 1.00 11.78 H new ATOM 0 HB ILE A 61 8.560 1.235 0.724 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.995 1.902 3.257 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.919 3.106 2.381 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.805 -0.376 1.320 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.431 -1.080 1.484 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.530 -0.573 2.933 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.518 3.210 1.746 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.501 2.730 0.343 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.563 1.507 1.233 1.00 11.42 H new ATOM 981 N GLN A 62 10.898 -0.968 3.068 1.00 13.97 N ATOM 982 CA GLN A 62 12.035 -1.884 3.043 1.00 15.52 C ATOM 983 C GLN A 62 11.578 -3.270 2.732 1.00 13.94 C ATOM 984 O GLN A 62 10.381 -3.552 2.573 1.00 12.15 O ATOM 985 CB GLN A 62 12.831 -1.800 4.348 1.00 19.53 C ATOM 986 CG GLN A 62 13.189 -0.323 4.718 1.00 26.38 C ATOM 987 CD GLN A 62 14.004 -0.225 5.951 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.574 -0.475 7.057 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.295 0.201 5.762 1.00 32.71 N ATOM 0 H GLN A 62 10.238 -1.190 3.813 1.00 13.97 H new ATOM 0 HA GLN A 62 12.716 -1.587 2.246 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.252 -2.247 5.156 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.747 -2.383 4.253 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.733 0.133 3.891 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.270 0.248 4.849 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.632 0.405 4.821 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.917 0.314 6.562 1.00 32.71 H new ATOM 998 N LYS A 63 12.541 -4.192 2.508 1.00 11.73 N ATOM 999 CA LYS A 63 12.307 -5.593 2.364 1.00 11.97 C ATOM 1000 C LYS A 63 11.521 -6.268 3.440 1.00 10.41 C ATOM 1001 O LYS A 63 11.651 -6.043 4.646 1.00 9.59 O ATOM 1002 CB LYS A 63 13.706 -6.252 2.315 1.00 13.73 C ATOM 1003 CG LYS A 63 14.539 -6.212 3.560 1.00 16.98 C ATOM 1004 CD LYS A 63 16.077 -6.582 3.378 1.00 20.19 C ATOM 1005 CE LYS A 63 16.884 -6.725 4.700 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.155 -7.677 5.538 1.00 25.97 N ATOM 0 H LYS A 63 13.527 -3.943 2.424 1.00 11.73 H new ATOM 0 HA LYS A 63 11.694 -5.710 1.471 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.575 -7.297 2.033 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.274 -5.775 1.516 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.474 -5.211 3.986 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.104 -6.897 4.288 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.146 -7.519 2.826 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.549 -5.815 2.764 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.895 -7.081 4.500 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.979 -5.762 5.201 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.785 -8.038 6.282 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.340 -7.202 5.975 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.821 -8.469 4.953 1.00 25.97 H new ATOM 1020 N GLU A 64 10.589 -7.080 3.014 1.00 10.04 N ATOM 1021 CA GLU A 64 9.566 -7.787 3.820 1.00 10.94 C ATOM 1022 C GLU A 64 8.781 -6.969 4.836 1.00 9.74 C ATOM 1023 O GLU A 64 8.263 -7.420 5.872 1.00 9.42 O ATOM 1024 CB GLU A 64 10.243 -9.003 4.580 1.00 18.31 C ATOM 1025 CG GLU A 64 10.836 -9.960 3.435 1.00 24.16 C ATOM 1026 CD GLU A 64 11.351 -11.248 3.978 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.430 -11.413 5.274 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.773 -12.081 3.122 1.00 32.61 O ATOM 0 H GLU A 64 10.498 -7.297 2.021 1.00 10.04 H new ATOM 0 HA GLU A 64 8.827 -8.091 3.079 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.032 -8.656 5.247 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.516 -9.533 5.195 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.059 -10.165 2.699 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.641 -9.442 2.913 1.00 24.16 H new ATOM 1035 N SER A 65 8.543 -5.669 4.487 1.00 6.85 N ATOM 1036 CA SER A 65 7.921 -4.704 5.316 1.00 6.90 C ATOM 1037 C SER A 65 6.468 -4.937 5.628 1.00 4.72 C ATOM 1038 O SER A 65 5.692 -5.234 4.748 1.00 3.91 O ATOM 1039 CB SER A 65 7.917 -3.287 4.774 1.00 7.28 C ATOM 1040 OG SER A 65 9.251 -2.785 4.708 1.00 10.56 O ATOM 0 H SER A 65 8.806 -5.295 3.575 1.00 6.85 H new ATOM 0 HA SER A 65 8.554 -4.821 6.196 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.464 -3.269 3.783 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.310 -2.646 5.413 1.00 7.28 H new ATOM 0 HG SER A 65 9.592 -2.881 3.794 1.00 10.56 H new ATOM 1046 N THR A 66 6.036 -4.687 6.893 1.00 4.48 N ATOM 1047 CA THR A 66 4.660 -4.755 7.302 1.00 3.80 C ATOM 1048 C THR A 66 4.054 -3.392 6.979 1.00 4.60 C ATOM 1049 O THR A 66 4.431 -2.300 7.382 1.00 5.33 O ATOM 1050 CB THR A 66 4.419 -5.011 8.778 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.119 -6.159 9.258 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.942 -5.225 9.054 1.00 3.40 C ATOM 0 H THR A 66 6.669 -4.430 7.650 1.00 4.48 H new ATOM 0 HA THR A 66 4.219 -5.603 6.778 1.00 3.80 H new ATOM 0 HB THR A 66 4.788 -4.126 9.296 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.933 -6.280 10.213 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.793 -5.407 10.118 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.384 -4.337 8.756 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.587 -6.085 8.486 1.00 3.40 H new ATOM 1060 N LEU A 67 2.992 -3.415 6.176 1.00 4.17 N ATOM 1061 CA LEU A 67 2.260 -2.231 5.797 1.00 3.85 C ATOM 1062 C LEU A 67 0.780 -2.620 6.062 1.00 3.80 C ATOM 1063 O LEU A 67 0.395 -3.795 6.145 1.00 5.54 O ATOM 1064 CB LEU A 67 2.388 -1.715 4.323 1.00 7.18 C ATOM 1065 CG LEU A 67 3.833 -1.281 3.905 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.650 -2.455 3.340 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.765 -0.121 2.869 1.00 11.66 C ATOM 0 H LEU A 67 2.619 -4.273 5.770 1.00 4.17 H new ATOM 0 HA LEU A 67 2.669 -1.397 6.367 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.049 -2.500 3.647 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.716 -0.867 4.189 1.00 7.18 H new ATOM 0 HG LEU A 67 4.344 -0.934 4.803 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.645 -2.106 3.064 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.736 -3.236 4.096 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.149 -2.857 2.459 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.775 0.173 2.585 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.222 -0.454 1.985 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.250 0.732 3.311 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.074 -1.633 6.329 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.450 -1.905 6.738 1.00 4.17 C ATOM 1081 C HIS A 68 -2.378 -1.224 5.747 1.00 5.32 C ATOM 1082 O HIS A 68 -2.042 -0.151 5.167 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.732 -1.291 8.115 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.695 -1.680 9.105 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.501 -1.005 9.306 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.629 -2.752 9.911 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.195 -1.630 10.252 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.533 -2.705 10.664 1.00 16.30 N ATOM 0 H HIS A 68 0.162 -0.642 6.270 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.603 -2.984 6.774 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.767 -0.205 8.030 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.712 -1.615 8.466 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.371 -3.535 9.964 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.155 -1.311 10.630 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.822 -3.363 11.388 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.541 -1.748 5.424 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.433 -1.160 4.438 1.00 3.97 C ATOM 1098 C LEU A 69 -5.583 -0.565 5.130 1.00 5.07 C ATOM 1099 O LEU A 69 -6.273 -1.265 5.893 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.851 -2.276 3.417 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.848 -1.926 2.338 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.077 -1.248 1.237 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.572 -3.200 1.921 1.00 9.96 C ATOM 0 H LEU A 69 -3.902 -2.606 5.842 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.944 -0.363 3.878 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.945 -2.635 2.928 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.258 -3.111 3.987 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.627 -1.236 2.663 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.758 -0.975 0.431 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.599 -0.350 1.628 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.316 -1.928 0.854 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.297 -2.968 1.141 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.849 -3.921 1.541 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.088 -3.624 2.782 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.914 0.686 4.820 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.079 1.276 5.420 1.00 6.26 C ATOM 1117 C VAL A 70 -8.072 1.634 4.315 1.00 9.22 C ATOM 1118 O VAL A 70 -7.725 2.398 3.435 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.727 2.469 6.313 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.962 3.185 6.762 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.012 1.994 7.594 1.00 8.54 C ATOM 0 H VAL A 70 -5.401 1.286 4.174 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.547 0.553 6.088 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.089 3.126 5.722 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.684 4.028 7.395 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.508 3.549 5.892 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.594 2.500 7.327 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.770 2.856 8.216 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.666 1.320 8.147 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.094 1.471 7.326 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.213 0.987 4.212 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.203 1.223 3.175 1.00 16.06 C ATOM 1133 C LEU A 71 -11.232 2.278 3.430 1.00 18.09 C ATOM 1134 O LEU A 71 -11.767 2.608 4.468 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.923 -0.065 2.734 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.076 -1.229 2.227 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.932 -2.369 1.683 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.135 -0.783 1.034 1.00 19.57 C ATOM 0 H LEU A 71 -9.489 0.257 4.869 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.571 1.614 2.378 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.510 -0.424 3.579 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.628 0.201 1.947 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.497 -1.559 3.090 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.286 -3.174 1.334 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.584 -2.743 2.472 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.538 -2.005 0.854 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.546 -1.636 0.697 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.744 -0.414 0.209 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.467 0.008 1.374 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.583 2.898 2.323 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.238 4.219 2.276 1.00 25.83 C ATOM 1152 C ARG A 72 -13.500 4.141 1.386 1.00 27.74 C ATOM 1153 O ARG A 72 -13.376 3.607 0.252 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.211 5.284 1.683 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.823 6.693 1.282 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.747 7.589 0.752 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.403 8.921 0.557 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.760 9.964 -0.075 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.491 9.981 -0.457 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.481 11.035 -0.304 1.00 35.02 N ATOM 0 H ARG A 72 -11.423 2.499 1.398 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.536 4.523 3.279 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.424 5.448 2.419 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.738 4.851 0.801 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.600 6.560 0.529 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.296 7.153 2.150 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.914 7.659 1.451 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.344 7.208 -0.186 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.353 9.061 0.902 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.897 9.169 -0.288 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.109 10.806 -0.920 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.460 11.062 -0.018 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.063 11.841 -0.768 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.653 4.705 1.804 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.864 4.656 0.987 1.00 30.76 C ATOM 1176 C LEU A 73 -15.656 5.401 -0.333 1.00 32.18 C ATOM 1177 O LEU A 73 -15.039 6.465 -0.427 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.011 5.284 1.693 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.290 4.682 3.115 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.273 5.570 3.943 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.673 3.229 3.134 1.00 29.11 C ATOM 0 H LEU A 73 -14.762 5.192 2.694 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.079 3.605 0.796 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.822 6.353 1.793 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.906 5.174 1.081 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.321 4.702 3.614 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.438 5.116 4.920 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.845 6.564 4.072 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.223 5.650 3.415 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.844 2.911 4.163 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.584 3.085 2.554 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.869 2.635 2.700 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.254 4.802 -1.419 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.074 5.197 -2.773 1.00 35.33 C ATOM 1195 C ARG A 74 -16.496 6.661 -3.056 1.00 36.22 C ATOM 1196 O ARG A 74 -15.959 7.464 -3.825 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.789 4.147 -3.716 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.077 4.113 -5.072 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.511 3.133 -6.128 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.359 3.120 -7.103 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.077 2.150 -8.003 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.575 0.928 -7.910 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.122 2.348 -8.932 1.00 41.93 N ATOM 0 H ARG A 74 -16.887 4.008 -1.321 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.006 5.193 -2.991 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.770 3.158 -3.258 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.837 4.416 -3.850 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.156 5.111 -5.504 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.020 3.933 -4.878 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.689 2.144 -5.706 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.438 3.447 -6.608 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.730 3.923 -7.081 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.197 0.688 -7.138 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.337 0.226 -8.610 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.610 3.230 -8.958 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.910 1.616 -9.610 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.639 7.096 -2.431 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.178 8.464 -2.528 1.00 36.07 C ATOM 1219 C GLY A 75 -17.557 9.498 -1.642 1.00 36.16 C ATOM 1220 O GLY A 75 -17.700 10.712 -1.865 1.00 36.26 O ATOM 0 H GLY A 75 -18.206 6.486 -1.843 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.077 8.797 -3.561 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.245 8.425 -2.309 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.754 9.110 -0.622 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.186 10.010 0.378 1.00 36.19 C ATOM 1226 C GLY A 76 -14.667 10.078 0.238 1.00 36.20 C ATOM 1227 O GLY A 76 -13.907 9.774 1.209 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.186 10.567 -0.851 1.00 0.00 O ATOM 0 H GLY A 76 -16.484 8.137 -0.480 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.612 11.006 0.262 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.449 9.665 1.378 1.00 36.19 H new TER 1232 GLY A 76