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 Single : A 1 MET CE :methyl -179:sc= -0.184 (180deg=-0.191) USER MOD Single : A 1 MET N :NH3+ 148:sc= 1.27 (180deg=1.02) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.0392 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.19 (180deg=1.02) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 25 ASN : amide:sc= 0.516 K(o=0.52,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 1.85 (180deg=1.44) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0978) USER MOD Single : A 31 GLN : amide:sc= -0.391 K(o=-0.39,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.178 K(o=0.18,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 55 THR OG1 : rot -84:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 165:sc= 0.00616 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 62 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.1!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -170:sc= -0.0651 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.831 -6.806 -5.082 1.00 9.67 N ATOM 2 CA MET A 1 11.685 -7.256 -3.650 1.00 10.38 C ATOM 3 C MET A 1 10.260 -7.650 -3.254 1.00 9.62 C ATOM 4 O MET A 1 9.305 -7.138 -3.799 1.00 9.62 O ATOM 5 CB MET A 1 12.113 -6.179 -2.645 1.00 13.77 C ATOM 6 CG MET A 1 11.409 -4.779 -2.668 1.00 16.29 C ATOM 7 SD MET A 1 12.169 -3.574 -1.544 1.00 17.17 S ATOM 8 CE MET A 1 10.678 -2.529 -1.556 1.00 16.11 C ATOM 0 H1 MET A 1 12.583 -6.090 -5.146 1.00 9.67 H new ATOM 0 H2 MET A 1 12.078 -7.621 -5.679 1.00 9.67 H new ATOM 0 H3 MET A 1 10.933 -6.396 -5.410 1.00 9.67 H new ATOM 0 HA MET A 1 12.337 -8.129 -3.608 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.982 -6.594 -1.646 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.181 -6.010 -2.782 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.434 -4.384 -3.684 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.360 -4.903 -2.400 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.846 -1.649 -0.936 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.461 -2.217 -2.578 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.834 -3.095 -1.162 1.00 16.11 H new ATOM 20 N GLN A 2 10.048 -8.519 -2.259 1.00 9.27 N ATOM 21 CA GLN A 2 8.711 -8.885 -1.803 1.00 9.07 C ATOM 22 C GLN A 2 8.266 -8.173 -0.536 1.00 8.72 C ATOM 23 O GLN A 2 8.922 -8.131 0.477 1.00 8.22 O ATOM 24 CB GLN A 2 8.664 -10.418 -1.468 1.00 14.46 C ATOM 25 CG GLN A 2 8.711 -11.151 -2.825 1.00 17.01 C ATOM 26 CD GLN A 2 8.735 -12.698 -2.648 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.363 -13.237 -1.581 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.135 -13.481 -3.694 1.00 19.49 N ATOM 0 H GLN A 2 10.800 -8.985 -1.751 1.00 9.27 H new ATOM 0 HA GLN A 2 8.050 -8.598 -2.621 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.507 -10.706 -0.839 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.756 -10.670 -0.920 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.844 -10.867 -3.421 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.596 -10.835 -3.378 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.439 -13.050 -4.567 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.129 -14.497 -3.602 1.00 19.49 H new ATOM 37 N ILE A 3 6.987 -7.734 -0.581 1.00 5.87 N ATOM 38 CA ILE A 3 6.475 -6.971 0.589 1.00 5.07 C ATOM 39 C ILE A 3 5.075 -7.501 1.001 1.00 4.01 C ATOM 40 O ILE A 3 4.389 -8.189 0.254 1.00 4.61 O ATOM 41 CB ILE A 3 6.468 -5.478 0.415 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.560 -5.005 -0.750 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.955 -4.889 0.395 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.262 -3.527 -0.816 1.00 10.83 C ATOM 0 H ILE A 3 6.331 -7.877 -1.349 1.00 5.87 H new ATOM 0 HA ILE A 3 7.187 -7.147 1.395 1.00 5.07 H new ATOM 0 HB ILE A 3 5.994 -5.043 1.295 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.028 -5.301 -1.689 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.613 -5.541 -0.684 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.916 -3.807 0.268 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.453 -5.126 1.335 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.511 -5.332 -0.432 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.619 -3.323 -1.672 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.757 -3.216 0.099 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.194 -2.972 -0.922 1.00 10.83 H new ATOM 56 N PHE A 4 4.578 -7.157 2.175 1.00 4.55 N ATOM 57 CA PHE A 4 3.280 -7.660 2.731 1.00 4.68 C ATOM 58 C PHE A 4 2.372 -6.537 3.075 1.00 5.30 C ATOM 59 O PHE A 4 2.814 -5.497 3.557 1.00 5.58 O ATOM 60 CB PHE A 4 3.484 -8.511 4.064 1.00 4.83 C ATOM 61 CG PHE A 4 4.614 -9.486 3.961 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.634 -10.451 2.913 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.707 -9.458 4.869 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.825 -11.212 2.750 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.701 -10.433 4.812 1.00 10.61 C ATOM 66 CZ PHE A 4 6.843 -11.245 3.729 1.00 8.90 C ATOM 0 H PHE A 4 5.055 -6.508 2.801 1.00 4.55 H new ATOM 0 HA PHE A 4 2.851 -8.287 1.949 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.669 -7.834 4.898 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.564 -9.050 4.290 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.780 -10.599 2.269 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.768 -8.674 5.610 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.956 -11.786 1.844 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.375 -10.547 5.648 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.702 -11.891 3.622 1.00 8.90 H new ATOM 76 N VAL A 5 1.079 -6.607 2.696 1.00 4.44 N ATOM 77 CA VAL A 5 0.066 -5.585 2.956 1.00 3.87 C ATOM 78 C VAL A 5 -0.992 -6.410 3.692 1.00 4.93 C ATOM 79 O VAL A 5 -1.584 -7.397 3.214 1.00 6.84 O ATOM 80 CB VAL A 5 -0.511 -4.945 1.696 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.504 -3.863 2.231 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.644 -4.346 0.952 1.00 9.13 C ATOM 0 H VAL A 5 0.708 -7.407 2.184 1.00 4.44 H new ATOM 0 HA VAL A 5 0.460 -4.728 3.503 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.029 -5.624 1.019 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.969 -3.348 1.390 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.275 -4.343 2.834 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.962 -3.142 2.843 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.283 -3.874 0.039 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.132 -3.599 1.578 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.358 -5.129 0.697 1.00 9.13 H new ATOM 92 N LYS A 6 -1.279 -5.929 4.913 1.00 6.04 N ATOM 93 CA LYS A 6 -2.240 -6.478 5.847 1.00 6.12 C ATOM 94 C LYS A 6 -3.565 -5.623 5.853 1.00 6.57 C ATOM 95 O LYS A 6 -3.624 -4.429 6.152 1.00 5.76 O ATOM 96 CB LYS A 6 -1.657 -6.639 7.239 1.00 7.45 C ATOM 97 CG LYS A 6 -2.635 -7.465 8.146 1.00 11.12 C ATOM 98 CD LYS A 6 -2.011 -7.788 9.472 1.00 14.54 C ATOM 99 CE LYS A 6 -3.016 -8.476 10.476 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.229 -8.685 11.734 1.00 20.55 N ATOM 0 H LYS A 6 -0.813 -5.100 5.283 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.495 -7.482 5.507 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.692 -7.142 7.181 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.479 -5.659 7.682 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.554 -6.899 8.303 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.912 -8.389 7.638 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.156 -8.446 9.314 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.629 -6.871 9.920 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.887 -7.846 10.656 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.384 -9.422 10.079 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.832 -9.139 12.449 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.410 -9.294 11.534 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.898 -7.767 12.093 1.00 20.55 H new ATOM 114 N THR A 7 -4.611 -6.251 5.312 1.00 7.41 N ATOM 115 CA THR A 7 -5.959 -5.687 5.093 1.00 7.48 C ATOM 116 C THR A 7 -6.757 -5.273 6.349 1.00 8.75 C ATOM 117 O THR A 7 -6.363 -5.756 7.429 1.00 8.58 O ATOM 118 CB THR A 7 -6.830 -6.500 4.104 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.328 -7.721 4.691 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.995 -6.828 2.869 1.00 9.17 C ATOM 0 H THR A 7 -4.545 -7.218 4.996 1.00 7.41 H new ATOM 0 HA THR A 7 -5.712 -4.740 4.614 1.00 7.48 H new ATOM 0 HB THR A 7 -7.695 -5.894 3.837 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.997 -8.120 4.097 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.597 -7.401 2.164 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.665 -5.903 2.396 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.125 -7.415 3.163 1.00 9.17 H new ATOM 128 N LEU A 8 -7.792 -4.423 6.266 1.00 9.84 N ATOM 129 CA LEU A 8 -8.569 -3.976 7.421 1.00 14.15 C ATOM 130 C LEU A 8 -9.177 -5.078 8.266 1.00 17.37 C ATOM 131 O LEU A 8 -9.202 -5.011 9.495 1.00 17.01 O ATOM 132 CB LEU A 8 -9.616 -2.973 6.914 1.00 16.63 C ATOM 133 CG LEU A 8 -10.358 -2.130 7.954 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.466 -1.604 9.148 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.051 -0.969 7.218 1.00 18.59 C ATOM 0 H LEU A 8 -8.112 -4.025 5.383 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.882 -3.503 8.122 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.120 -2.292 6.223 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.359 -3.526 6.339 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.084 -2.780 8.442 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.081 -1.018 9.831 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.037 -2.452 9.682 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.664 -0.979 8.755 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.588 -0.351 7.937 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.302 -0.363 6.707 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.754 -1.369 6.487 1.00 18.59 H new ATOM 147 N THR A 9 -9.602 -6.178 7.555 1.00 18.33 N ATOM 148 CA THR A 9 -10.133 -7.379 8.262 1.00 19.24 C ATOM 149 C THR A 9 -8.994 -8.388 8.503 1.00 19.48 C ATOM 150 O THR A 9 -9.277 -9.456 9.083 1.00 23.14 O ATOM 151 CB THR A 9 -11.413 -8.026 7.575 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.057 -8.372 6.247 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.501 -6.928 7.447 1.00 19.70 C ATOM 0 H THR A 9 -9.586 -6.250 6.538 1.00 18.33 H new ATOM 0 HA THR A 9 -10.508 -7.048 9.230 1.00 19.24 H new ATOM 0 HB THR A 9 -11.762 -8.882 8.152 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.828 -8.776 5.796 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.390 -7.350 6.978 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.757 -6.552 8.438 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.122 -6.109 6.836 1.00 19.70 H new ATOM 161 N GLY A 10 -7.715 -8.110 8.120 1.00 19.43 N ATOM 162 CA GLY A 10 -6.456 -8.706 8.697 1.00 18.74 C ATOM 163 C GLY A 10 -5.856 -9.696 7.782 1.00 17.62 C ATOM 164 O GLY A 10 -4.922 -10.380 8.233 1.00 19.74 O ATOM 0 H GLY A 10 -7.516 -7.442 7.375 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.736 -7.913 8.899 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.682 -9.182 9.651 1.00 18.74 H new ATOM 168 N LYS A 11 -6.274 -9.780 6.502 1.00 13.56 N ATOM 169 CA LYS A 11 -5.672 -10.706 5.575 1.00 11.91 C ATOM 170 C LYS A 11 -4.290 -10.255 5.125 1.00 10.18 C ATOM 171 O LYS A 11 -4.099 -9.129 4.715 1.00 9.10 O ATOM 172 CB LYS A 11 -6.475 -10.878 4.243 1.00 13.43 C ATOM 173 CG LYS A 11 -5.923 -11.700 3.036 1.00 16.69 C ATOM 174 CD LYS A 11 -7.003 -11.939 2.029 1.00 17.92 C ATOM 175 CE LYS A 11 -6.624 -12.885 0.922 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.768 -13.157 -0.054 1.00 21.93 N ATOM 0 H LYS A 11 -7.024 -9.212 6.107 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.647 -11.637 6.141 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.434 -11.321 4.511 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.681 -9.875 3.870 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.096 -11.164 2.571 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.528 -12.653 3.388 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.880 -12.333 2.542 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.292 -10.984 1.591 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.777 -12.472 0.374 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.293 -13.828 1.356 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.588 -14.047 -0.561 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.662 -13.233 0.472 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.834 -12.376 -0.738 1.00 21.93 H new ATOM 190 N THR A 12 -3.272 -11.173 5.097 1.00 9.63 N ATOM 191 CA THR A 12 -1.905 -10.802 4.590 1.00 9.85 C ATOM 192 C THR A 12 -1.733 -11.129 3.092 1.00 11.66 C ATOM 193 O THR A 12 -1.735 -12.271 2.726 1.00 12.33 O ATOM 194 CB THR A 12 -0.757 -11.402 5.350 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.984 -11.325 6.739 1.00 10.91 O ATOM 196 CG2 THR A 12 0.510 -10.545 5.085 1.00 9.63 C ATOM 0 H THR A 12 -3.363 -12.141 5.407 1.00 9.63 H new ATOM 0 HA THR A 12 -1.864 -9.725 4.751 1.00 9.85 H new ATOM 0 HB THR A 12 -0.644 -12.438 5.032 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.226 -11.722 7.217 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.355 -10.966 5.630 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.731 -10.543 4.018 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.335 -9.523 5.421 1.00 9.63 H new ATOM 204 N ILE A 13 -1.514 -10.123 2.222 1.00 10.42 N ATOM 205 CA ILE A 13 -1.314 -10.367 0.806 1.00 11.84 C ATOM 206 C ILE A 13 0.197 -10.023 0.482 1.00 10.55 C ATOM 207 O ILE A 13 0.691 -9.006 0.992 1.00 11.92 O ATOM 208 CB ILE A 13 -2.160 -9.673 -0.188 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.357 -8.191 0.159 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.521 -10.368 -0.187 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.519 -7.527 -0.595 1.00 16.46 C ATOM 0 H ILE A 13 -1.474 -9.139 2.489 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.612 -11.409 0.685 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.675 -9.718 -1.163 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.532 -8.099 1.231 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.437 -7.650 -0.062 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.177 -9.884 -0.910 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.394 -11.416 -0.457 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.963 -10.300 0.807 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.596 -6.481 -0.297 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.338 -7.586 -1.668 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.450 -8.042 -0.355 1.00 16.46 H new ATOM 223 N THR A 14 0.879 -10.875 -0.313 1.00 9.39 N ATOM 224 CA THR A 14 2.232 -10.722 -0.662 1.00 9.63 C ATOM 225 C THR A 14 2.394 -10.147 -2.039 1.00 11.20 C ATOM 226 O THR A 14 1.979 -10.832 -2.979 1.00 11.63 O ATOM 227 CB THR A 14 2.998 -11.982 -0.671 1.00 10.38 C ATOM 228 OG1 THR A 14 2.929 -12.558 0.639 1.00 16.30 O ATOM 229 CG2 THR A 14 4.473 -11.669 -0.981 1.00 11.66 C ATOM 0 H THR A 14 0.451 -11.705 -0.723 1.00 9.39 H new ATOM 0 HA THR A 14 2.616 -10.057 0.112 1.00 9.63 H new ATOM 0 HB THR A 14 2.592 -12.664 -1.418 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.432 -13.399 0.653 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.047 -12.595 -0.990 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.546 -11.188 -1.956 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.872 -11.002 -0.217 1.00 11.66 H new ATOM 237 N LEU A 15 3.053 -8.969 -2.220 1.00 8.29 N ATOM 238 CA LEU A 15 3.225 -8.224 -3.405 1.00 9.03 C ATOM 239 C LEU A 15 4.642 -8.255 -3.846 1.00 8.59 C ATOM 240 O LEU A 15 5.567 -8.382 -3.000 1.00 7.79 O ATOM 241 CB LEU A 15 2.718 -6.790 -3.189 1.00 11.08 C ATOM 242 CG LEU A 15 1.251 -6.663 -2.798 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.874 -5.178 -2.589 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.282 -7.247 -3.861 1.00 15.27 C ATOM 0 H LEU A 15 3.507 -8.509 -1.431 1.00 8.29 H new ATOM 0 HA LEU A 15 2.637 -8.674 -4.205 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.324 -6.322 -2.413 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.882 -6.224 -4.106 1.00 11.08 H new ATOM 0 HG LEU A 15 1.143 -7.235 -1.877 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.177 -5.105 -2.310 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.490 -4.754 -1.796 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.043 -4.626 -3.514 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.747 -7.125 -3.522 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.417 -6.720 -4.805 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.494 -8.307 -4.003 1.00 15.27 H new ATOM 256 N GLU A 16 4.844 -8.147 -5.172 1.00 11.04 N ATOM 257 CA GLU A 16 6.175 -8.037 -5.731 1.00 11.50 C ATOM 258 C GLU A 16 6.324 -6.595 -6.141 1.00 10.13 C ATOM 259 O GLU A 16 5.586 -6.100 -7.021 1.00 9.83 O ATOM 260 CB GLU A 16 6.309 -8.981 -6.923 1.00 17.22 C ATOM 261 CG GLU A 16 7.594 -8.745 -7.736 1.00 23.33 C ATOM 262 CD GLU A 16 7.850 -9.900 -8.708 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.348 -10.991 -8.372 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.691 -9.596 -9.973 1.00 28.90 O ATOM 0 H GLU A 16 4.094 -8.135 -5.863 1.00 11.04 H new ATOM 0 HA GLU A 16 6.954 -8.316 -5.022 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.295 -10.011 -6.567 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.445 -8.858 -7.576 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.511 -7.810 -8.291 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.442 -8.640 -7.059 1.00 23.33 H new ATOM 271 N VAL A 17 7.297 -5.848 -5.508 1.00 8.99 N ATOM 272 CA VAL A 17 7.598 -4.502 -5.768 1.00 8.85 C ATOM 273 C VAL A 17 9.141 -4.240 -6.087 1.00 8.04 C ATOM 274 O VAL A 17 10.041 -4.931 -5.716 1.00 8.99 O ATOM 275 CB VAL A 17 6.978 -3.643 -4.674 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.498 -3.871 -4.378 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.809 -3.730 -3.386 1.00 10.54 C ATOM 0 H VAL A 17 7.887 -6.244 -4.777 1.00 8.99 H new ATOM 0 HA VAL A 17 7.138 -4.194 -6.707 1.00 8.85 H new ATOM 0 HB VAL A 17 7.006 -2.634 -5.086 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.179 -3.199 -3.581 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.913 -3.673 -5.276 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.344 -4.904 -4.065 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.351 -3.110 -2.615 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.845 -4.765 -3.045 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.822 -3.377 -3.582 1.00 10.54 H new ATOM 287 N GLU A 18 9.479 -3.156 -6.747 1.00 7.29 N ATOM 288 CA GLU A 18 10.831 -2.616 -6.769 1.00 7.08 C ATOM 289 C GLU A 18 10.852 -1.427 -5.844 1.00 6.45 C ATOM 290 O GLU A 18 9.800 -0.749 -5.766 1.00 5.28 O ATOM 291 CB GLU A 18 11.203 -2.126 -8.187 1.00 10.28 C ATOM 292 CG GLU A 18 11.721 -3.230 -9.239 1.00 12.65 C ATOM 293 CD GLU A 18 12.830 -3.981 -8.648 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.789 -3.370 -8.151 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.824 -5.236 -8.704 1.00 18.17 O ATOM 0 H GLU A 18 8.814 -2.610 -7.296 1.00 7.29 H new ATOM 0 HA GLU A 18 11.539 -3.388 -6.466 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.328 -1.637 -8.615 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.977 -1.365 -8.088 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.908 -3.907 -9.503 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.045 -2.747 -10.161 1.00 12.65 H new ATOM 302 N PRO A 19 11.879 -1.078 -5.120 1.00 7.24 N ATOM 303 CA PRO A 19 11.803 -0.086 -4.092 1.00 7.07 C ATOM 304 C PRO A 19 11.739 1.377 -4.608 1.00 6.65 C ATOM 305 O PRO A 19 11.432 2.301 -3.848 1.00 6.37 O ATOM 306 CB PRO A 19 13.133 -0.249 -3.282 1.00 7.61 C ATOM 307 CG PRO A 19 14.119 -0.858 -4.334 1.00 8.16 C ATOM 308 CD PRO A 19 13.155 -1.790 -5.102 1.00 7.49 C ATOM 0 HA PRO A 19 10.886 -0.240 -3.524 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.492 0.707 -2.900 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.003 -0.907 -2.423 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.563 -0.098 -4.977 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.941 -1.402 -3.868 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.514 -1.983 -6.113 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.061 -2.756 -4.607 1.00 7.49 H new ATOM 316 N SER A 20 11.924 1.526 -5.884 1.00 6.80 N ATOM 317 CA SER A 20 11.771 2.779 -6.554 1.00 6.28 C ATOM 318 C SER A 20 10.355 2.931 -7.105 1.00 8.45 C ATOM 319 O SER A 20 10.080 3.909 -7.772 1.00 7.26 O ATOM 320 CB SER A 20 12.809 2.966 -7.683 1.00 8.57 C ATOM 321 OG SER A 20 12.823 1.897 -8.542 1.00 11.13 O ATOM 0 H SER A 20 12.192 0.760 -6.502 1.00 6.80 H new ATOM 0 HA SER A 20 11.947 3.559 -5.814 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.582 3.876 -8.238 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.800 3.096 -7.248 1.00 8.57 H new ATOM 0 HG SER A 20 13.489 2.050 -9.244 1.00 11.13 H new ATOM 327 N ASP A 21 9.516 1.907 -6.961 1.00 7.50 N ATOM 328 CA ASP A 21 8.180 2.084 -7.468 1.00 7.70 C ATOM 329 C ASP A 21 7.321 2.946 -6.572 1.00 7.08 C ATOM 330 O ASP A 21 7.744 3.148 -5.407 1.00 8.11 O ATOM 331 CB ASP A 21 7.445 0.744 -7.583 1.00 11.00 C ATOM 332 CG ASP A 21 6.267 0.767 -8.531 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.072 1.764 -9.256 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.565 -0.271 -8.658 1.00 14.36 O ATOM 0 H ASP A 21 9.726 1.008 -6.527 1.00 7.50 H new ATOM 0 HA ASP A 21 8.314 2.560 -8.439 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.150 -0.018 -7.915 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.096 0.447 -6.594 1.00 11.00 H new ATOM 339 N THR A 22 6.242 3.551 -7.088 1.00 5.37 N ATOM 340 CA THR A 22 5.353 4.485 -6.387 1.00 6.01 C ATOM 341 C THR A 22 4.205 3.819 -5.616 1.00 8.01 C ATOM 342 O THR A 22 3.793 2.722 -5.891 1.00 8.11 O ATOM 343 CB THR A 22 4.748 5.534 -7.275 1.00 8.92 C ATOM 344 OG1 THR A 22 4.328 5.001 -8.469 1.00 10.22 O ATOM 345 CG2 THR A 22 5.817 6.664 -7.550 1.00 9.65 C ATOM 0 H THR A 22 5.952 3.394 -8.053 1.00 5.37 H new ATOM 0 HA THR A 22 6.036 4.951 -5.677 1.00 6.01 H new ATOM 0 HB THR A 22 3.879 5.951 -6.767 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.938 5.708 -9.024 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.382 7.428 -8.194 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.120 7.116 -6.605 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.688 6.229 -8.040 1.00 9.65 H new ATOM 353 N ILE A 23 3.656 4.475 -4.592 1.00 8.32 N ATOM 354 CA ILE A 23 2.654 4.058 -3.642 1.00 9.92 C ATOM 355 C ILE A 23 1.327 3.788 -4.398 1.00 10.01 C ATOM 356 O ILE A 23 0.733 2.789 -4.283 1.00 8.71 O ATOM 357 CB ILE A 23 2.442 5.142 -2.613 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.776 5.388 -1.809 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.235 4.860 -1.696 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.291 4.318 -0.879 1.00 12.30 C ATOM 0 H ILE A 23 3.950 5.432 -4.396 1.00 8.32 H new ATOM 0 HA ILE A 23 2.982 3.150 -3.136 1.00 9.92 H new ATOM 0 HB ILE A 23 2.190 6.064 -3.137 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.562 5.595 -2.536 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.640 6.295 -1.220 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.128 5.671 -0.975 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.329 4.789 -2.298 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.393 3.921 -1.165 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.215 4.657 -0.411 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.547 4.117 -0.108 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.483 3.406 -1.444 1.00 12.30 H new ATOM 372 N GLU A 24 0.977 4.699 -5.380 1.00 9.54 N ATOM 373 CA GLU A 24 -0.026 4.616 -6.398 1.00 11.81 C ATOM 374 C GLU A 24 0.110 3.345 -7.300 1.00 11.14 C ATOM 375 O GLU A 24 -0.851 2.568 -7.423 1.00 10.62 O ATOM 376 CB GLU A 24 -0.065 5.959 -7.335 1.00 19.24 C ATOM 377 CG GLU A 24 1.068 6.275 -8.270 1.00 27.76 C ATOM 378 CD GLU A 24 0.771 7.459 -9.132 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.319 7.452 -9.797 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.546 8.425 -9.153 1.00 34.80 O ATOM 0 H GLU A 24 1.473 5.588 -5.442 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.969 4.535 -5.858 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.972 5.904 -7.937 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.177 6.813 -6.667 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.972 6.466 -7.692 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.269 5.409 -8.901 1.00 27.76 H new ATOM 387 N ASN A 25 1.301 2.992 -7.795 1.00 9.43 N ATOM 388 CA ASN A 25 1.470 1.738 -8.498 1.00 10.96 C ATOM 389 C ASN A 25 1.267 0.456 -7.627 1.00 9.68 C ATOM 390 O ASN A 25 0.733 -0.562 -8.059 1.00 9.33 O ATOM 391 CB ASN A 25 2.816 1.734 -9.186 1.00 16.78 C ATOM 392 CG ASN A 25 2.773 2.536 -10.477 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.730 3.093 -10.828 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.982 2.684 -11.075 1.00 24.70 N ATOM 0 H ASN A 25 2.147 3.557 -7.718 1.00 9.43 H new ATOM 0 HA ASN A 25 0.666 1.684 -9.232 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.570 2.152 -8.519 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.115 0.708 -9.401 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.079 3.297 -11.884 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.794 2.182 -10.715 1.00 24.70 H new ATOM 401 N VAL A 26 1.606 0.527 -6.324 1.00 6.52 N ATOM 402 CA VAL A 26 1.469 -0.641 -5.368 1.00 5.53 C ATOM 403 C VAL A 26 0.000 -0.853 -4.989 1.00 4.42 C ATOM 404 O VAL A 26 -0.492 -1.963 -4.817 1.00 3.40 O ATOM 405 CB VAL A 26 2.367 -0.490 -4.161 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.234 -1.680 -3.177 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.819 -0.371 -4.594 1.00 8.12 C ATOM 0 H VAL A 26 1.978 1.371 -5.889 1.00 6.52 H new ATOM 0 HA VAL A 26 1.807 -1.543 -5.879 1.00 5.53 H new ATOM 0 HB VAL A 26 2.050 0.417 -3.646 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.898 -1.525 -2.327 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.205 -1.748 -2.825 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.505 -2.605 -3.686 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.453 -0.263 -3.714 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.110 -1.267 -5.143 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.937 0.502 -5.236 1.00 8.12 H new ATOM 417 N LYS A 27 -0.783 0.242 -5.006 1.00 2.64 N ATOM 418 CA LYS A 27 -2.241 0.172 -4.915 1.00 4.14 C ATOM 419 C LYS A 27 -2.857 -0.613 -6.055 1.00 5.58 C ATOM 420 O LYS A 27 -3.845 -1.336 -5.856 1.00 4.11 O ATOM 421 CB LYS A 27 -2.871 1.575 -4.650 1.00 3.97 C ATOM 422 CG LYS A 27 -2.575 2.104 -3.252 1.00 7.45 C ATOM 423 CD LYS A 27 -3.157 3.562 -3.130 1.00 9.02 C ATOM 424 CE LYS A 27 -2.914 4.088 -1.755 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.403 5.496 -1.637 1.00 15.47 N ATOM 0 H LYS A 27 -0.419 1.192 -5.083 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.496 -0.415 -4.033 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.493 2.282 -5.388 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.950 1.515 -4.789 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.022 1.454 -2.500 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.500 2.110 -3.070 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.688 4.214 -3.867 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.226 3.556 -3.344 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.421 3.459 -1.024 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.849 4.047 -1.527 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.804 6.016 -0.965 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.361 5.957 -2.568 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.385 5.495 -1.296 1.00 15.47 H new ATOM 439 N ALA A 28 -2.346 -0.554 -7.316 1.00 6.61 N ATOM 440 CA ALA A 28 -2.851 -1.374 -8.398 1.00 7.74 C ATOM 441 C ALA A 28 -2.558 -2.859 -8.216 1.00 9.17 C ATOM 442 O ALA A 28 -3.404 -3.741 -8.480 1.00 11.45 O ATOM 443 CB ALA A 28 -2.228 -0.865 -9.713 1.00 7.68 C ATOM 0 H ALA A 28 -1.581 0.064 -7.586 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.937 -1.285 -8.413 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.593 -1.467 -10.545 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.508 0.177 -9.869 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.142 -0.945 -9.656 1.00 7.68 H new ATOM 449 N LYS A 29 -1.435 -3.140 -7.564 1.00 8.96 N ATOM 450 CA LYS A 29 -1.071 -4.499 -7.161 1.00 7.90 C ATOM 451 C LYS A 29 -1.917 -5.085 -6.017 1.00 6.92 C ATOM 452 O LYS A 29 -2.156 -6.289 -5.901 1.00 6.87 O ATOM 453 CB LYS A 29 0.419 -4.561 -6.809 1.00 10.28 C ATOM 454 CG LYS A 29 1.371 -4.255 -7.970 1.00 14.94 C ATOM 455 CD LYS A 29 2.836 -4.130 -7.533 1.00 19.69 C ATOM 456 CE LYS A 29 3.584 -3.045 -8.311 1.00 22.63 C ATOM 457 NZ LYS A 29 3.574 -3.420 -9.752 1.00 24.98 N ATOM 0 H LYS A 29 -0.749 -2.433 -7.298 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.286 -5.127 -8.025 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.616 -3.856 -6.002 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.645 -5.556 -6.426 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.288 -5.044 -8.717 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.061 -3.327 -8.450 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.877 -3.903 -6.468 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.338 -5.087 -7.675 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.107 -2.076 -8.167 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.608 -2.954 -7.948 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.241 -2.816 -10.273 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.857 -4.416 -9.854 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.617 -3.291 -10.138 1.00 24.98 H new ATOM 471 N ILE A 30 -2.549 -4.281 -5.131 1.00 4.57 N ATOM 472 CA ILE A 30 -3.523 -4.639 -4.140 1.00 5.58 C ATOM 473 C ILE A 30 -4.825 -4.864 -4.836 1.00 7.26 C ATOM 474 O ILE A 30 -5.532 -5.821 -4.544 1.00 9.46 O ATOM 475 CB ILE A 30 -3.665 -3.554 -3.088 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.305 -3.443 -2.295 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.901 -3.930 -2.151 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.104 -2.116 -1.546 1.00 2.00 C ATOM 0 H ILE A 30 -2.354 -3.280 -5.111 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.204 -5.545 -3.624 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.866 -2.577 -3.528 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.251 -4.261 -1.577 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.480 -3.578 -2.995 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.024 -3.164 -1.385 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.808 -3.991 -2.752 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.717 -4.893 -1.674 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.144 -2.131 -1.031 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.122 -1.290 -2.257 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.904 -1.984 -0.818 1.00 2.00 H new ATOM 490 N GLN A 31 -5.117 -4.004 -5.860 1.00 7.06 N ATOM 491 CA GLN A 31 -6.310 -4.208 -6.692 1.00 8.67 C ATOM 492 C GLN A 31 -6.413 -5.563 -7.377 1.00 10.90 C ATOM 493 O GLN A 31 -7.472 -6.147 -7.432 1.00 9.63 O ATOM 494 CB GLN A 31 -6.511 -3.110 -7.795 1.00 9.12 C ATOM 495 CG GLN A 31 -7.852 -3.351 -8.591 1.00 10.76 C ATOM 496 CD GLN A 31 -8.172 -2.160 -9.492 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.332 -1.250 -9.720 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.423 -2.113 -10.056 1.00 14.76 N ATOM 0 H GLN A 31 -4.552 -3.192 -6.111 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.098 -4.142 -5.942 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.530 -2.123 -7.332 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.667 -3.122 -8.484 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.764 -4.255 -9.194 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.671 -3.513 -7.891 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.097 -2.855 -9.865 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.679 -1.336 -10.666 1.00 14.76 H new ATOM 507 N ASP A 32 -5.292 -6.092 -7.936 1.00 10.93 N ATOM 508 CA ASP A 32 -5.106 -7.407 -8.598 1.00 14.01 C ATOM 509 C ASP A 32 -5.462 -8.517 -7.572 1.00 14.04 C ATOM 510 O ASP A 32 -6.214 -9.440 -7.811 1.00 13.39 O ATOM 511 CB ASP A 32 -3.683 -7.522 -9.022 1.00 18.01 C ATOM 512 CG ASP A 32 -3.536 -8.824 -9.846 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.165 -8.903 -10.918 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.720 -9.691 -9.447 1.00 25.17 O ATOM 0 H ASP A 32 -4.421 -5.561 -7.934 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.746 -7.507 -9.474 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.392 -6.658 -9.619 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.026 -7.545 -8.152 1.00 18.01 H new ATOM 519 N LYS A 33 -4.928 -8.445 -6.365 1.00 14.22 N ATOM 520 CA LYS A 33 -5.191 -9.415 -5.348 1.00 14.00 C ATOM 521 C LYS A 33 -6.627 -9.490 -4.863 1.00 12.37 C ATOM 522 O LYS A 33 -7.316 -10.512 -4.909 1.00 12.17 O ATOM 523 CB LYS A 33 -4.216 -9.119 -4.172 1.00 18.62 C ATOM 524 CG LYS A 33 -2.743 -9.450 -4.488 1.00 24.00 C ATOM 525 CD LYS A 33 -2.327 -10.966 -4.362 1.00 27.61 C ATOM 526 CE LYS A 33 -0.813 -11.259 -4.232 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.522 -12.695 -4.428 1.00 30.06 N ATOM 0 H LYS A 33 -4.296 -7.700 -6.073 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.028 -10.400 -5.786 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.293 -8.065 -3.905 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.529 -9.693 -3.300 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.528 -9.119 -5.504 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.110 -8.865 -3.821 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.832 -11.387 -3.492 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.703 -11.497 -5.237 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.263 -10.671 -4.967 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.464 -10.947 -3.248 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.501 -12.858 -4.335 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.028 -13.253 -3.711 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.834 -12.986 -5.377 1.00 30.06 H new ATOM 541 N GLU A 34 -7.140 -8.280 -4.455 1.00 10.11 N ATOM 542 CA GLU A 34 -8.351 -8.262 -3.639 1.00 10.07 C ATOM 543 C GLU A 34 -9.555 -7.587 -4.320 1.00 9.32 C ATOM 544 O GLU A 34 -10.623 -7.481 -3.661 1.00 11.61 O ATOM 545 CB GLU A 34 -7.950 -7.660 -2.305 1.00 14.77 C ATOM 546 CG GLU A 34 -6.978 -8.547 -1.434 1.00 18.75 C ATOM 547 CD GLU A 34 -7.865 -9.748 -1.012 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.909 -9.459 -0.372 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.591 -10.915 -1.342 1.00 25.19 O ATOM 0 H GLU A 34 -6.742 -7.367 -4.675 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.733 -9.272 -3.489 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.472 -6.697 -2.488 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.853 -7.463 -1.727 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.109 -8.871 -2.007 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.603 -8.001 -0.568 1.00 18.75 H new ATOM 556 N GLY A 35 -9.451 -6.993 -5.503 1.00 7.22 N ATOM 557 CA GLY A 35 -10.523 -6.282 -6.148 1.00 6.29 C ATOM 558 C GLY A 35 -10.733 -4.820 -5.809 1.00 6.93 C ATOM 559 O GLY A 35 -11.480 -4.116 -6.434 1.00 7.41 O ATOM 0 H GLY A 35 -8.588 -6.999 -6.047 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.366 -6.353 -7.224 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.451 -6.810 -5.926 1.00 6.29 H new ATOM 563 N ILE A 36 -9.961 -4.229 -4.858 1.00 5.86 N ATOM 564 CA ILE A 36 -10.054 -2.830 -4.433 1.00 6.07 C ATOM 565 C ILE A 36 -9.671 -1.851 -5.503 1.00 6.36 C ATOM 566 O ILE A 36 -8.512 -1.897 -5.744 1.00 6.18 O ATOM 567 CB ILE A 36 -9.450 -2.641 -3.008 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.896 -3.706 -1.983 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.016 -1.314 -2.469 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.315 -3.538 -0.600 1.00 9.49 C ATOM 0 H ILE A 36 -9.236 -4.742 -4.357 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.102 -2.561 -4.300 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.366 -2.694 -3.112 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.983 -3.686 -1.910 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.620 -4.691 -2.360 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.624 -1.131 -1.469 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.722 -0.498 -3.129 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.104 -1.373 -2.427 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.685 -4.332 0.049 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.228 -3.591 -0.653 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.612 -2.570 -0.196 1.00 9.49 H new ATOM 582 N PRO A 37 -10.457 -0.920 -6.067 1.00 8.65 N ATOM 583 CA PRO A 37 -9.917 0.262 -6.750 1.00 9.18 C ATOM 584 C PRO A 37 -8.965 1.129 -5.922 1.00 9.85 C ATOM 585 O PRO A 37 -9.387 1.441 -4.801 1.00 8.51 O ATOM 586 CB PRO A 37 -11.172 1.081 -7.118 1.00 11.42 C ATOM 587 CG PRO A 37 -12.288 0.072 -7.172 1.00 9.27 C ATOM 588 CD PRO A 37 -11.911 -0.919 -6.047 1.00 8.33 C ATOM 0 HA PRO A 37 -9.303 -0.058 -7.592 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.372 1.853 -6.375 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.048 1.585 -8.076 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.259 0.534 -6.995 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.341 -0.420 -8.143 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.299 -0.596 -5.081 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.315 -1.913 -6.236 1.00 8.33 H new ATOM 596 N PRO A 38 -7.763 1.558 -6.379 1.00 8.71 N ATOM 597 CA PRO A 38 -6.739 2.347 -5.683 1.00 9.08 C ATOM 598 C PRO A 38 -7.194 3.539 -4.982 1.00 9.28 C ATOM 599 O PRO A 38 -6.708 3.913 -3.859 1.00 6.50 O ATOM 600 CB PRO A 38 -5.745 2.755 -6.819 1.00 10.31 C ATOM 601 CG PRO A 38 -5.764 1.547 -7.724 1.00 10.81 C ATOM 602 CD PRO A 38 -7.215 1.098 -7.649 1.00 12.00 C ATOM 0 HA PRO A 38 -6.321 1.741 -4.879 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.071 3.656 -7.339 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.746 2.955 -6.431 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.470 1.799 -8.743 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.081 0.771 -7.378 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.785 1.510 -8.482 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.282 0.013 -7.723 1.00 12.00 H new ATOM 610 N ASP A 39 -8.085 4.319 -5.550 1.00 11.20 N ATOM 611 CA ASP A 39 -8.772 5.470 -5.045 1.00 14.96 C ATOM 612 C ASP A 39 -9.546 5.167 -3.767 1.00 13.99 C ATOM 613 O ASP A 39 -9.693 5.970 -2.855 1.00 13.75 O ATOM 614 CB ASP A 39 -9.781 5.986 -6.075 1.00 24.16 C ATOM 615 CG ASP A 39 -9.014 6.259 -7.338 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.307 7.295 -7.506 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.019 5.319 -8.192 1.00 34.22 O ATOM 0 H ASP A 39 -8.379 4.127 -6.508 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.004 6.214 -4.836 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.565 5.249 -6.251 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.270 6.892 -5.717 1.00 24.16 H new ATOM 622 N GLN A 40 -10.005 3.897 -3.519 1.00 11.60 N ATOM 623 CA GLN A 40 -10.604 3.530 -2.220 1.00 10.76 C ATOM 624 C GLN A 40 -9.605 2.854 -1.315 1.00 8.01 C ATOM 625 O GLN A 40 -9.964 2.315 -0.244 1.00 8.96 O ATOM 626 CB GLN A 40 -11.783 2.571 -2.380 1.00 11.14 C ATOM 627 CG GLN A 40 -12.942 3.216 -3.228 1.00 14.85 C ATOM 628 CD GLN A 40 -14.019 2.201 -3.579 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.538 1.503 -2.713 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.502 2.250 -4.858 1.00 18.16 N ATOM 0 H GLN A 40 -9.967 3.135 -4.196 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.941 4.470 -1.783 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.444 1.654 -2.863 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.162 2.292 -1.397 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.387 4.039 -2.668 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.530 3.639 -4.144 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.046 2.841 -5.553 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.318 1.695 -5.117 1.00 18.16 H new ATOM 639 N GLN A 41 -8.315 2.856 -1.613 1.00 6.52 N ATOM 640 CA GLN A 41 -7.255 2.429 -0.699 1.00 3.87 C ATOM 641 C GLN A 41 -6.474 3.642 -0.022 1.00 4.79 C ATOM 642 O GLN A 41 -5.966 4.542 -0.678 1.00 6.34 O ATOM 643 CB GLN A 41 -6.283 1.553 -1.380 1.00 4.20 C ATOM 644 CG GLN A 41 -6.950 0.347 -2.199 1.00 3.20 C ATOM 645 CD GLN A 41 -5.848 -0.483 -2.869 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.818 -0.697 -2.283 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.172 -1.018 -4.063 1.00 7.13 N ATOM 0 H GLN A 41 -7.962 3.162 -2.520 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.763 1.879 0.093 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.684 2.155 -2.064 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.600 1.140 -0.638 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.538 -0.281 -1.529 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.635 0.738 -2.952 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.065 -0.789 -4.499 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.524 -1.652 -4.531 1.00 7.13 H new ATOM 656 N ARG A 42 -6.346 3.624 1.349 1.00 5.73 N ATOM 657 CA ARG A 42 -5.439 4.376 2.115 1.00 6.97 C ATOM 658 C ARG A 42 -4.410 3.455 2.794 1.00 7.15 C ATOM 659 O ARG A 42 -4.697 2.483 3.475 1.00 7.33 O ATOM 660 CB ARG A 42 -6.200 5.304 3.028 1.00 13.23 C ATOM 661 CG ARG A 42 -5.317 6.137 3.980 1.00 21.27 C ATOM 662 CD ARG A 42 -6.093 7.162 4.846 1.00 26.14 C ATOM 663 NE ARG A 42 -6.273 8.337 3.944 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.222 9.305 4.141 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.268 9.093 4.902 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.248 10.469 3.507 1.00 36.39 N ATOM 0 H ARG A 42 -6.936 3.029 1.930 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.834 5.027 1.484 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.796 5.984 2.419 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.898 4.715 3.623 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.776 5.459 4.640 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.571 6.670 3.390 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.052 6.761 5.175 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.535 7.430 5.743 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.656 8.424 3.137 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.389 8.191 5.363 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.961 9.830 5.033 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.528 10.692 2.820 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.988 11.142 3.707 1.00 36.39 H new ATOM 680 N LEU A 43 -3.099 3.732 2.542 1.00 4.65 N ATOM 681 CA LEU A 43 -2.080 2.864 3.082 1.00 3.51 C ATOM 682 C LEU A 43 -1.364 3.543 4.246 1.00 5.56 C ATOM 683 O LEU A 43 -1.089 4.724 4.235 1.00 4.19 O ATOM 684 CB LEU A 43 -1.118 2.365 1.966 1.00 3.74 C ATOM 685 CG LEU A 43 -1.726 1.568 0.854 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.709 1.231 -0.248 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.404 0.292 1.351 1.00 6.41 C ATOM 0 H LEU A 43 -2.760 4.520 1.990 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.551 1.969 3.488 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.624 3.234 1.530 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.342 1.759 2.433 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.494 2.210 0.422 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.199 0.652 -1.031 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.313 2.154 -0.672 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.108 0.648 0.177 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.828 -0.248 0.505 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.670 -0.338 1.853 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.198 0.551 2.051 1.00 6.41 H new ATOM 699 N ILE A 44 -1.109 2.778 5.302 1.00 4.58 N ATOM 700 CA ILE A 44 -0.378 3.108 6.518 1.00 5.55 C ATOM 701 C ILE A 44 0.926 2.364 6.570 1.00 5.46 C ATOM 702 O ILE A 44 1.068 1.151 6.253 1.00 6.04 O ATOM 703 CB ILE A 44 -1.254 2.823 7.808 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.681 3.480 7.765 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.488 3.294 9.044 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.747 5.023 7.545 1.00 13.90 C ATOM 0 H ILE A 44 -1.443 1.815 5.329 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.157 4.175 6.502 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.427 1.748 7.847 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.250 3.000 6.969 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.188 3.250 8.702 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.084 3.102 9.936 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.456 2.754 9.115 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.290 4.363 8.964 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.788 5.345 7.536 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.218 5.529 8.353 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.281 5.275 6.592 1.00 13.90 H new ATOM 718 N PHE A 45 2.026 3.019 6.962 1.00 6.75 N ATOM 719 CA PHE A 45 3.241 2.344 7.372 1.00 4.70 C ATOM 720 C PHE A 45 3.820 3.049 8.587 1.00 6.34 C ATOM 721 O PHE A 45 4.141 4.226 8.579 1.00 5.45 O ATOM 722 CB PHE A 45 4.330 2.482 6.240 1.00 5.51 C ATOM 723 CG PHE A 45 5.614 1.644 6.452 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.509 0.263 6.751 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.835 2.238 6.434 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.636 -0.479 7.143 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.018 1.473 6.725 1.00 6.64 C ATOM 728 CZ PHE A 45 7.887 0.187 7.254 1.00 6.84 C ATOM 0 H PHE A 45 2.088 4.036 7.000 1.00 6.75 H new ATOM 0 HA PHE A 45 3.002 1.301 7.578 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.881 2.194 5.289 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.611 3.532 6.155 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.549 -0.226 6.677 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.918 3.289 6.200 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.553 -1.535 7.356 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.997 1.889 6.536 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.723 -0.294 7.740 1.00 6.84 H new ATOM 738 N ALA A 46 4.050 2.235 9.680 1.00 6.53 N ATOM 739 CA ALA A 46 4.574 2.795 10.913 1.00 7.15 C ATOM 740 C ALA A 46 3.670 3.828 11.564 1.00 9.00 C ATOM 741 O ALA A 46 4.098 4.801 12.191 1.00 11.15 O ATOM 742 CB ALA A 46 6.023 3.262 10.695 1.00 8.99 C ATOM 0 H ALA A 46 3.877 1.230 9.701 1.00 6.53 H new ATOM 0 HA ALA A 46 4.592 2.001 11.660 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.413 3.682 11.622 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.637 2.413 10.394 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.047 4.022 9.914 1.00 8.99 H new ATOM 748 N GLY A 47 2.371 3.592 11.643 1.00 9.35 N ATOM 749 CA GLY A 47 1.287 4.469 12.219 1.00 11.68 C ATOM 750 C GLY A 47 0.978 5.783 11.398 1.00 11.14 C ATOM 751 O GLY A 47 0.108 6.623 11.709 1.00 13.93 O ATOM 0 H GLY A 47 1.984 2.719 11.285 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.371 3.884 12.296 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.571 4.751 13.233 1.00 11.68 H new ATOM 755 N LYS A 48 1.843 5.979 10.340 1.00 10.47 N ATOM 756 CA LYS A 48 1.860 7.190 9.437 1.00 8.82 C ATOM 757 C LYS A 48 1.371 6.816 8.050 1.00 7.68 C ATOM 758 O LYS A 48 1.659 5.801 7.454 1.00 6.47 O ATOM 759 CB LYS A 48 3.331 7.729 9.331 1.00 9.74 C ATOM 760 CG LYS A 48 3.540 9.133 8.749 1.00 14.14 C ATOM 761 CD LYS A 48 5.038 9.652 8.886 1.00 16.32 C ATOM 762 CE LYS A 48 5.400 11.140 8.566 1.00 20.04 C ATOM 763 NZ LYS A 48 4.649 12.088 9.305 1.00 23.92 N ATOM 0 H LYS A 48 2.555 5.293 10.089 1.00 10.47 H new ATOM 0 HA LYS A 48 1.205 7.955 9.854 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.766 7.713 10.330 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.902 7.027 8.724 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.259 9.128 7.696 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.873 9.832 9.254 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.352 9.459 9.912 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.655 9.026 8.241 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.460 11.296 8.766 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.246 11.320 7.502 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.945 13.049 9.039 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.637 11.967 9.097 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.813 11.944 10.322 1.00 23.92 H new ATOM 777 N GLN A 49 0.565 7.750 7.424 1.00 8.89 N ATOM 778 CA GLN A 49 -0.067 7.595 6.137 1.00 7.18 C ATOM 779 C GLN A 49 0.981 7.578 5.004 1.00 8.23 C ATOM 780 O GLN A 49 2.007 8.283 5.092 1.00 9.70 O ATOM 781 CB GLN A 49 -1.179 8.638 6.062 1.00 11.67 C ATOM 782 CG GLN A 49 -2.189 8.624 4.892 1.00 15.82 C ATOM 783 CD GLN A 49 -3.185 9.692 5.173 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.894 9.692 6.176 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.471 10.558 4.193 1.00 20.67 N ATOM 0 H GLN A 49 0.356 8.651 7.853 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.550 6.627 6.001 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.754 8.562 6.985 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.702 9.618 6.064 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.684 8.806 3.943 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.676 7.652 4.813 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.899 10.580 3.349 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.261 11.196 4.291 1.00 20.67 H new ATOM 794 N LEU A 50 0.721 6.893 3.880 1.00 6.51 N ATOM 795 CA LEU A 50 1.585 6.884 2.677 1.00 7.41 C ATOM 796 C LEU A 50 0.891 7.734 1.566 1.00 8.27 C ATOM 797 O LEU A 50 -0.252 7.593 1.232 1.00 8.34 O ATOM 798 CB LEU A 50 1.804 5.460 2.218 1.00 7.13 C ATOM 799 CG LEU A 50 2.641 4.561 3.194 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.403 3.080 2.831 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.172 4.885 3.137 1.00 9.11 C ATOM 0 H LEU A 50 -0.113 6.315 3.774 1.00 6.51 H new ATOM 0 HA LEU A 50 2.560 7.316 2.901 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.832 4.992 2.064 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.305 5.481 1.250 1.00 7.13 H new ATOM 0 HG LEU A 50 2.311 4.766 4.212 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.980 2.444 3.502 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.343 2.847 2.931 1.00 8.14 H new ATOM 0 HD13 LEU A 50 2.718 2.902 1.803 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.707 4.236 3.830 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.542 4.718 2.125 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.334 5.926 3.416 1.00 9.11 H new ATOM 813 N GLU A 51 1.636 8.692 1.001 1.00 9.43 N ATOM 814 CA GLU A 51 1.149 9.520 -0.080 1.00 11.90 C ATOM 815 C GLU A 51 1.409 8.898 -1.504 1.00 11.49 C ATOM 816 O GLU A 51 2.444 8.298 -1.782 1.00 9.88 O ATOM 817 CB GLU A 51 1.716 10.924 0.023 1.00 16.56 C ATOM 818 CG GLU A 51 0.929 11.957 -0.771 1.00 26.06 C ATOM 819 CD GLU A 51 1.549 13.327 -0.531 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.705 13.595 -1.031 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.971 14.113 0.235 1.00 33.44 O ATOM 0 H GLU A 51 2.591 8.905 1.289 1.00 9.43 H new ATOM 0 HA GLU A 51 0.066 9.572 0.029 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.738 11.222 1.071 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.748 10.917 -0.328 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.949 11.713 -1.833 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.117 11.955 -0.463 1.00 26.06 H new ATOM 828 N ASP A 52 0.391 8.936 -2.371 1.00 12.71 N ATOM 829 CA ASP A 52 0.297 8.186 -3.554 1.00 16.56 C ATOM 830 C ASP A 52 1.468 8.462 -4.525 1.00 15.83 C ATOM 831 O ASP A 52 1.992 7.491 -5.114 1.00 17.21 O ATOM 832 CB ASP A 52 -0.994 8.615 -4.261 1.00 21.05 C ATOM 833 CG ASP A 52 -2.271 8.261 -3.565 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.683 7.069 -3.646 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.908 9.145 -2.916 1.00 28.37 O ATOM 0 H ASP A 52 -0.419 9.538 -2.225 1.00 12.71 H new ATOM 0 HA ASP A 52 0.316 7.128 -3.291 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.967 9.696 -4.400 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.008 8.166 -5.254 1.00 21.05 H new ATOM 840 N GLY A 53 1.899 9.753 -4.703 1.00 15.00 N ATOM 841 CA GLY A 53 2.943 10.164 -5.676 1.00 11.77 C ATOM 842 C GLY A 53 4.396 9.863 -5.298 1.00 11.10 C ATOM 843 O GLY A 53 5.285 9.892 -6.061 1.00 11.25 O ATOM 0 H GLY A 53 1.523 10.535 -4.167 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.731 9.676 -6.627 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.850 11.237 -5.841 1.00 11.77 H new ATOM 847 N ARG A 54 4.571 9.536 -4.009 1.00 8.53 N ATOM 848 CA ARG A 54 5.881 9.203 -3.434 1.00 9.05 C ATOM 849 C ARG A 54 6.281 7.725 -3.705 1.00 8.96 C ATOM 850 O ARG A 54 5.489 6.905 -4.198 1.00 11.60 O ATOM 851 CB ARG A 54 5.823 9.297 -1.864 1.00 7.97 C ATOM 852 CG ARG A 54 5.253 10.588 -1.326 1.00 9.62 C ATOM 853 CD ARG A 54 6.101 11.785 -1.736 1.00 12.20 C ATOM 854 NE ARG A 54 5.411 12.985 -1.065 1.00 18.23 N ATOM 855 CZ ARG A 54 5.968 14.259 -1.023 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.275 14.528 -1.130 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.159 15.266 -0.916 1.00 23.38 N ATOM 0 H ARG A 54 3.806 9.495 -3.335 1.00 8.53 H new ATOM 0 HA ARG A 54 6.586 9.900 -3.887 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.225 8.467 -1.487 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.831 9.169 -1.469 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.235 10.719 -1.693 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.195 10.537 -0.239 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.131 11.678 -1.397 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.132 11.898 -2.820 1.00 12.20 H new ATOM 0 HE ARG A 54 4.500 12.839 -0.629 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.944 13.768 -1.253 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.602 15.493 -1.089 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.152 15.108 -0.866 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.529 16.216 -0.882 1.00 23.38 H new ATOM 871 N THR A 55 7.557 7.393 -3.490 1.00 9.05 N ATOM 872 CA THR A 55 8.142 6.083 -3.708 1.00 9.03 C ATOM 873 C THR A 55 8.229 5.229 -2.444 1.00 8.15 C ATOM 874 O THR A 55 8.173 5.743 -1.328 1.00 5.91 O ATOM 875 CB THR A 55 9.498 5.925 -4.485 1.00 11.15 C ATOM 876 OG1 THR A 55 10.666 6.092 -3.671 1.00 11.95 O ATOM 877 CG2 THR A 55 9.573 6.826 -5.746 1.00 11.71 C ATOM 0 H THR A 55 8.237 8.069 -3.142 1.00 9.05 H new ATOM 0 HA THR A 55 7.389 5.729 -4.412 1.00 9.03 H new ATOM 0 HB THR A 55 9.498 4.885 -4.811 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.879 7.046 -3.596 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.531 6.676 -6.244 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.765 6.564 -6.429 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.476 7.871 -5.453 1.00 11.71 H new ATOM 885 N LEU A 56 8.463 3.923 -2.623 1.00 6.91 N ATOM 886 CA LEU A 56 8.711 3.014 -1.486 1.00 8.29 C ATOM 887 C LEU A 56 10.037 3.277 -0.720 1.00 8.05 C ATOM 888 O LEU A 56 10.030 3.288 0.525 1.00 10.17 O ATOM 889 CB LEU A 56 8.637 1.548 -1.961 1.00 6.60 C ATOM 890 CG LEU A 56 7.245 1.153 -2.517 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.473 0.089 -3.568 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.278 0.667 -1.428 1.00 8.64 C ATOM 0 H LEU A 56 8.487 3.470 -3.536 1.00 6.91 H new ATOM 0 HA LEU A 56 7.922 3.219 -0.762 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.389 1.385 -2.734 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.888 0.891 -1.129 1.00 6.60 H new ATOM 0 HG LEU A 56 6.764 2.032 -2.946 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.515 -0.219 -3.987 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.104 0.490 -4.361 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.964 -0.772 -3.114 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.322 0.406 -1.881 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.697 -0.210 -0.934 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.128 1.459 -0.695 1.00 8.64 H new ATOM 904 N SER A 57 11.145 3.571 -1.414 1.00 8.92 N ATOM 905 CA SER A 57 12.359 4.080 -0.815 1.00 9.00 C ATOM 906 C SER A 57 12.266 5.321 0.027 1.00 9.44 C ATOM 907 O SER A 57 12.888 5.397 1.094 1.00 10.91 O ATOM 908 CB SER A 57 13.471 4.285 -1.925 1.00 10.32 C ATOM 909 OG SER A 57 14.790 4.281 -1.388 1.00 13.59 O ATOM 0 H SER A 57 11.211 3.455 -2.425 1.00 8.92 H new ATOM 0 HA SER A 57 12.617 3.300 -0.098 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.384 3.495 -2.671 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.295 5.230 -2.440 1.00 10.32 H new ATOM 0 HG SER A 57 15.438 4.409 -2.112 1.00 13.59 H new ATOM 915 N ASP A 58 11.400 6.299 -0.336 1.00 9.11 N ATOM 916 CA ASP A 58 11.341 7.509 0.420 1.00 7.91 C ATOM 917 C ASP A 58 10.621 7.402 1.737 1.00 9.12 C ATOM 918 O ASP A 58 10.829 8.230 2.623 1.00 8.61 O ATOM 919 CB ASP A 58 10.516 8.445 -0.463 1.00 8.41 C ATOM 920 CG ASP A 58 11.189 8.727 -1.770 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.273 9.422 -1.778 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.496 8.503 -2.783 1.00 11.70 O ATOM 0 H ASP A 58 10.762 6.249 -1.130 1.00 9.11 H new ATOM 0 HA ASP A 58 12.355 7.827 0.661 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.538 8.000 -0.648 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.344 9.383 0.065 1.00 8.41 H new ATOM 927 N TYR A 59 9.875 6.304 1.886 1.00 7.97 N ATOM 928 CA TYR A 59 9.169 6.012 3.114 1.00 8.45 C ATOM 929 C TYR A 59 9.886 4.801 3.810 1.00 10.98 C ATOM 930 O TYR A 59 9.392 4.247 4.802 1.00 12.95 O ATOM 931 CB TYR A 59 7.645 5.682 2.695 1.00 7.94 C ATOM 932 CG TYR A 59 6.786 6.872 2.593 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.624 7.762 3.670 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.993 7.126 1.412 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.693 8.808 3.639 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.169 8.253 1.319 1.00 6.52 C ATOM 937 CZ TYR A 59 5.039 9.131 2.480 1.00 6.76 C ATOM 938 OH TYR A 59 4.149 10.171 2.517 1.00 7.63 O ATOM 0 H TYR A 59 9.750 5.602 1.156 1.00 7.97 H new ATOM 0 HA TYR A 59 9.168 6.839 3.825 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.646 5.163 1.737 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.217 4.998 3.428 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.238 7.635 4.550 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.037 6.433 0.585 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.488 9.367 4.540 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.638 8.470 0.404 1.00 6.52 H new ATOM 0 HH TYR A 59 3.937 10.453 1.603 1.00 7.63 H new ATOM 948 N ASN A 60 11.133 4.418 3.447 1.00 12.38 N ATOM 949 CA ASN A 60 12.028 3.391 3.981 1.00 13.94 C ATOM 950 C ASN A 60 11.390 1.998 3.996 1.00 14.16 C ATOM 951 O ASN A 60 11.682 1.105 4.832 1.00 14.26 O ATOM 952 CB ASN A 60 12.567 3.645 5.391 1.00 19.23 C ATOM 953 CG ASN A 60 13.591 4.739 5.174 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.725 4.581 4.685 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.206 5.967 5.544 1.00 24.09 N ATOM 0 H ASN A 60 11.585 4.894 2.666 1.00 12.38 H new ATOM 0 HA ASN A 60 12.863 3.442 3.282 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.778 3.961 6.074 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.018 2.749 5.818 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.839 6.758 5.424 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.280 6.112 5.946 1.00 24.09 H new ATOM 962 N ILE A 61 10.654 1.697 2.940 1.00 11.08 N ATOM 963 CA ILE A 61 10.079 0.392 2.732 1.00 11.78 C ATOM 964 C ILE A 61 11.043 -0.534 2.050 1.00 13.74 C ATOM 965 O ILE A 61 11.835 -0.109 1.228 1.00 14.60 O ATOM 966 CB ILE A 61 8.746 0.484 2.025 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.787 1.355 2.891 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.101 -0.923 1.865 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.552 1.902 2.138 1.00 11.42 C ATOM 0 H ILE A 61 10.440 2.364 2.198 1.00 11.08 H new ATOM 0 HA ILE A 61 9.878 -0.047 3.709 1.00 11.78 H new ATOM 0 HB ILE A 61 8.905 0.919 1.038 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.445 0.761 3.739 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.349 2.196 3.297 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.143 -0.828 1.353 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.763 -1.562 1.281 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.945 -1.366 2.849 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.943 2.496 2.820 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.880 2.527 1.307 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.961 1.070 1.755 1.00 11.42 H new ATOM 981 N GLN A 62 11.091 -1.846 2.463 1.00 13.97 N ATOM 982 CA GLN A 62 12.179 -2.731 2.274 1.00 15.52 C ATOM 983 C GLN A 62 11.602 -4.081 2.253 1.00 13.94 C ATOM 984 O GLN A 62 10.438 -4.255 2.663 1.00 12.15 O ATOM 985 CB GLN A 62 13.335 -2.555 3.292 1.00 19.53 C ATOM 986 CG GLN A 62 13.071 -3.322 4.626 1.00 26.38 C ATOM 987 CD GLN A 62 13.831 -2.682 5.789 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.493 -1.622 5.609 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.709 -3.286 6.990 1.00 32.71 N ATOM 0 H GLN A 62 10.312 -2.285 2.953 1.00 13.97 H new ATOM 0 HA GLN A 62 12.684 -2.512 1.333 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.265 -2.912 2.848 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.470 -1.495 3.506 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.003 -3.324 4.843 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.376 -4.363 4.517 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.161 -4.142 7.077 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.165 -2.887 7.810 1.00 32.71 H new ATOM 998 N LYS A 63 12.303 -5.106 1.766 1.00 11.73 N ATOM 999 CA LYS A 63 11.891 -6.443 1.601 1.00 11.97 C ATOM 1000 C LYS A 63 11.378 -7.088 2.886 1.00 10.41 C ATOM 1001 O LYS A 63 11.919 -6.929 3.947 1.00 9.59 O ATOM 1002 CB LYS A 63 13.002 -7.337 1.022 1.00 13.73 C ATOM 1003 CG LYS A 63 14.217 -7.606 1.858 1.00 16.98 C ATOM 1004 CD LYS A 63 15.263 -8.492 1.103 1.00 20.19 C ATOM 1005 CE LYS A 63 16.614 -8.591 1.840 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.561 -9.483 1.061 1.00 25.97 N ATOM 0 H LYS A 63 13.266 -4.975 1.455 1.00 11.73 H new ATOM 0 HA LYS A 63 11.066 -6.377 0.892 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.555 -8.298 0.769 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.337 -6.886 0.088 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.679 -6.660 2.141 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.919 -8.103 2.781 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.854 -9.494 0.970 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.428 -8.080 0.107 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.048 -7.598 1.957 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.463 -8.993 2.842 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.470 -9.546 1.562 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.148 -10.433 0.972 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.715 -9.082 0.114 1.00 25.97 H new ATOM 1020 N GLU A 64 10.155 -7.702 2.738 1.00 10.04 N ATOM 1021 CA GLU A 64 9.365 -8.396 3.718 1.00 10.94 C ATOM 1022 C GLU A 64 8.975 -7.584 4.906 1.00 9.74 C ATOM 1023 O GLU A 64 8.773 -8.026 6.007 1.00 9.42 O ATOM 1024 CB GLU A 64 10.049 -9.760 3.898 1.00 18.31 C ATOM 1025 CG GLU A 64 10.262 -10.606 2.652 1.00 24.16 C ATOM 1026 CD GLU A 64 10.872 -11.969 2.854 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.109 -12.159 3.137 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.127 -12.975 2.623 1.00 32.61 O ATOM 0 H GLU A 64 9.689 -7.701 1.831 1.00 10.04 H new ATOM 0 HA GLU A 64 8.343 -8.591 3.394 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.021 -9.591 4.360 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.457 -10.343 4.604 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.298 -10.734 2.159 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.898 -10.047 1.966 1.00 24.16 H new ATOM 1035 N SER A 65 8.723 -6.298 4.591 1.00 6.85 N ATOM 1036 CA SER A 65 8.024 -5.373 5.518 1.00 6.90 C ATOM 1037 C SER A 65 6.535 -5.337 5.332 1.00 4.72 C ATOM 1038 O SER A 65 5.959 -5.720 4.305 1.00 3.91 O ATOM 1039 CB SER A 65 8.515 -3.899 5.312 1.00 7.28 C ATOM 1040 OG SER A 65 9.797 -3.759 5.901 1.00 10.56 O ATOM 0 H SER A 65 8.991 -5.872 3.704 1.00 6.85 H new ATOM 0 HA SER A 65 8.258 -5.758 6.510 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.560 -3.661 4.249 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.813 -3.200 5.766 1.00 7.28 H new ATOM 0 HG SER A 65 10.047 -2.812 5.920 1.00 10.56 H new ATOM 1046 N THR A 66 5.723 -4.899 6.312 1.00 4.48 N ATOM 1047 CA THR A 66 4.259 -5.046 6.283 1.00 3.80 C ATOM 1048 C THR A 66 3.672 -3.629 6.296 1.00 4.60 C ATOM 1049 O THR A 66 3.825 -2.860 7.293 1.00 5.33 O ATOM 1050 CB THR A 66 3.621 -5.726 7.513 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.247 -7.026 7.763 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.163 -5.961 7.245 1.00 3.40 C ATOM 0 H THR A 66 6.068 -4.431 7.150 1.00 4.48 H new ATOM 0 HA THR A 66 4.049 -5.663 5.410 1.00 3.80 H new ATOM 0 HB THR A 66 3.761 -5.077 8.378 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.833 -7.443 8.547 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.707 -6.441 8.111 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.669 -5.008 7.057 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.053 -6.605 6.373 1.00 3.40 H new ATOM 1060 N LEU A 67 2.866 -3.273 5.243 1.00 4.17 N ATOM 1061 CA LEU A 67 2.071 -2.150 5.158 1.00 3.85 C ATOM 1062 C LEU A 67 0.682 -2.481 5.712 1.00 3.80 C ATOM 1063 O LEU A 67 0.295 -3.628 5.778 1.00 5.54 O ATOM 1064 CB LEU A 67 1.972 -1.438 3.721 1.00 7.18 C ATOM 1065 CG LEU A 67 3.199 -0.859 2.941 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.406 -1.857 2.761 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.825 -0.493 1.469 1.00 11.66 C ATOM 0 H LEU A 67 2.800 -3.852 4.406 1.00 4.17 H new ATOM 0 HA LEU A 67 2.574 -1.395 5.763 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.503 -2.162 3.055 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.270 -0.612 3.839 1.00 7.18 H new ATOM 0 HG LEU A 67 3.484 -0.008 3.559 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.206 -1.364 2.209 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.775 -2.162 3.740 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.072 -2.736 2.209 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.702 -0.094 0.959 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.478 -1.386 0.949 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.034 0.257 1.470 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.073 -1.493 6.192 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.369 -1.683 6.770 1.00 4.17 C ATOM 1081 C HIS A 68 -2.239 -0.889 5.867 1.00 5.32 C ATOM 1082 O HIS A 68 -1.819 0.122 5.303 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.490 -1.236 8.254 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.818 -2.205 9.299 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.535 -2.329 9.434 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.350 -3.141 10.118 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.723 -3.227 10.374 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.352 -3.780 10.862 1.00 16.30 N ATOM 0 H HIS A 68 0.224 -0.517 6.181 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.635 -2.738 6.834 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.042 -0.248 8.358 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.547 -1.135 8.502 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.404 -3.365 10.188 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.710 -3.492 10.722 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.442 -4.488 11.591 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.560 -1.354 5.642 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.424 -0.769 4.599 1.00 3.97 C ATOM 1098 C LEU A 69 -5.742 -0.421 5.271 1.00 5.07 C ATOM 1099 O LEU A 69 -6.220 -1.207 6.141 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.689 -1.750 3.451 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.617 -1.317 2.311 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.217 -1.982 1.056 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -7.128 -1.584 2.602 1.00 9.96 C ATOM 0 H LEU A 69 -3.995 -2.108 6.173 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.933 0.103 4.167 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.726 -2.012 3.012 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.101 -2.662 3.884 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.508 -0.237 2.216 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.881 -1.669 0.251 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.192 -1.706 0.809 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.282 -3.063 1.180 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.726 -1.253 1.753 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -7.285 -2.651 2.763 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.429 -1.035 3.494 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.308 0.751 4.926 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.589 1.254 5.374 1.00 6.26 C ATOM 1117 C VAL A 70 -8.480 1.613 4.180 1.00 9.22 C ATOM 1118 O VAL A 70 -8.003 2.156 3.195 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.479 2.471 6.321 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.890 2.730 7.062 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.338 2.305 7.358 1.00 8.54 C ATOM 0 H VAL A 70 -5.844 1.398 4.289 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.040 0.443 5.947 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.231 3.340 5.711 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.800 3.590 7.726 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.661 2.926 6.317 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.163 1.849 7.643 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.300 3.184 8.001 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.524 1.419 7.965 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.387 2.194 6.838 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.757 1.403 4.270 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.764 1.955 3.347 1.00 16.06 C ATOM 1133 C LEU A 71 -10.649 3.517 3.153 1.00 18.09 C ATOM 1134 O LEU A 71 -10.365 4.203 4.135 1.00 19.26 O ATOM 1135 CB LEU A 71 -12.210 1.699 3.964 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.490 1.930 3.112 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -14.075 3.326 3.174 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.361 1.402 1.633 1.00 19.57 C ATOM 0 H LEU A 71 -10.165 0.826 5.005 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.601 1.465 2.387 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.234 0.664 4.305 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.297 2.328 4.850 1.00 17.10 H new ATOM 0 HG LEU A 71 -14.231 1.305 3.611 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.963 3.377 2.544 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -14.346 3.562 4.203 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.337 4.046 2.819 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.289 1.595 1.095 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.539 1.915 1.134 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.165 0.330 1.645 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.843 4.066 1.908 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.753 5.454 1.574 1.00 25.83 C ATOM 1152 C ARG A 72 -11.999 6.007 0.900 1.00 27.74 C ATOM 1153 O ARG A 72 -12.409 5.478 -0.137 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.466 5.713 0.797 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.164 7.220 0.627 1.00 31.79 C ATOM 1156 CD ARG A 72 -7.862 7.514 -0.050 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.900 8.918 -0.357 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.077 9.437 -1.566 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.898 8.747 -2.666 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.708 10.619 -1.703 1.00 35.02 N ATOM 0 H ARG A 72 -11.076 3.489 1.100 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.703 6.019 2.505 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.633 5.236 1.313 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.540 5.248 -0.186 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.970 7.678 0.053 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.164 7.692 1.610 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.019 7.276 0.599 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -7.746 6.917 -0.955 1.00 34.05 H new ATOM 0 HE ARG A 72 -7.781 9.570 0.419 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.611 7.770 -2.614 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.046 9.187 -3.574 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.049 11.114 -0.879 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.845 11.019 -2.631 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.594 7.134 1.413 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.501 8.003 0.763 1.00 30.76 C ATOM 1176 C LEU A 73 -12.726 9.232 0.251 1.00 32.18 C ATOM 1177 O LEU A 73 -11.632 9.520 0.655 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.599 8.460 1.823 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.827 9.201 1.246 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.679 8.365 0.337 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.597 9.858 2.452 1.00 29.11 C ATOM 0 H LEU A 73 -12.404 7.437 2.368 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.984 7.504 -0.078 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.950 7.577 2.357 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.120 9.108 2.557 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.494 9.987 0.569 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.518 8.960 -0.024 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.083 8.026 -0.511 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.056 7.501 0.884 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.472 10.390 2.078 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.915 9.081 3.147 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.938 10.558 2.966 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.187 9.805 -0.848 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.390 10.745 -1.682 1.00 35.33 C ATOM 1195 C ARG A 74 -12.089 12.053 -1.027 1.00 36.22 C ATOM 1196 O ARG A 74 -11.003 12.545 -1.102 1.00 36.70 O ATOM 1197 CB ARG A 74 -12.984 10.977 -3.094 1.00 36.91 C ATOM 1198 CG ARG A 74 -13.096 9.734 -3.950 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.806 9.971 -5.232 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.614 8.695 -6.083 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.844 8.620 -7.200 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.127 9.645 -7.716 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.792 7.518 -7.962 1.00 41.93 N ATOM 0 H ARG A 74 -14.128 9.643 -1.205 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.440 10.223 -1.798 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.975 11.418 -2.987 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -12.366 11.706 -3.617 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -12.096 9.354 -4.160 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.620 8.960 -3.389 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.864 10.166 -5.059 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.401 10.844 -5.744 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.100 7.849 -5.785 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.141 10.557 -7.260 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.573 9.505 -8.561 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.343 6.697 -7.710 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.202 7.500 -8.794 1.00 41.93 H new ATOM 1217 N GLY A 75 -13.090 12.627 -0.345 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.009 13.897 0.448 1.00 36.07 C ATOM 1219 C GLY A 75 -12.602 13.604 1.874 1.00 36.16 C ATOM 1220 O GLY A 75 -12.582 14.474 2.739 1.00 36.26 O ATOM 0 H GLY A 75 -14.023 12.215 -0.319 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.288 14.574 -0.011 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.974 14.403 0.435 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.333 12.306 2.241 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.071 11.799 3.561 1.00 36.19 C ATOM 1226 C GLY A 76 -10.624 11.335 3.757 1.00 36.20 C ATOM 1227 O GLY A 76 -10.471 10.169 4.150 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.618 12.070 3.574 1.00 0.00 O ATOM 0 H GLY A 76 -12.300 11.563 1.543 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.298 12.575 4.292 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.743 10.965 3.762 1.00 36.19 H new TER 1232 GLY A 76