USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 725 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 82 HIS :FLIP no HD1:sc= -1.21 F(o=-4.6,f=-3.9) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.63! K(o=-3.9!,f=-5.2) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.0196 K(o=-3.9,f=-4.4) USER MOD Set 2.1: A 45 THR OG1 : rot -130:sc= 0.713 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.0686 X(o=0.64,f=0.73) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot 73:sc= 0.392 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= -0.0294 (180deg=-0.227) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.85! C(o=-2.9!,f=-9.7!) USER MOD Single : A 23 THR OG1 : rot -32:sc= -1.24 USER MOD Single : A 25 LYS NZ :NH3+ -109:sc= 1.27 (180deg=0.22) USER MOD Single : A 30 GLN : amide:sc= -1.57 K(o=-1.6,f=-4.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -45:sc= 0.543 USER MOD Single : A 40 THR OG1 : rot 10:sc= 1.02 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc=0.000494 USER MOD Single : A 58 THR OG1 : rot -145:sc= -3.15! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.39 F(o=-2.7,f=-1.4) USER MOD Single : A 67 GLN : amide:sc= -3.69! C(o=-3.7!,f=-3.5!) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.597 USER MOD Single : A 70 THR OG1 : rot -69:sc= 1.54 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00657 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.791 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.319 F(o=-0.88,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.341 5.038 -6.998 1.00 0.30 N ATOM 60 CA LEU A 6 -11.455 4.255 -7.837 1.00 0.23 C ATOM 61 C LEU A 6 -11.152 2.905 -7.199 1.00 0.22 C ATOM 62 O LEU A 6 -11.478 1.854 -7.749 1.00 0.31 O ATOM 63 CB LEU A 6 -10.163 5.038 -8.042 1.00 0.21 C ATOM 64 CG LEU A 6 -8.974 4.249 -8.585 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.298 3.648 -9.943 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.757 5.155 -8.674 1.00 0.29 C ATOM 0 HA LEU A 6 -11.939 4.069 -8.796 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.367 5.863 -8.725 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.874 5.478 -7.088 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.755 3.428 -7.902 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.436 3.091 -10.309 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.151 2.976 -9.849 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.540 4.446 -10.646 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.910 4.589 -9.062 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.972 5.989 -9.342 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.515 5.537 -7.682 1.00 0.29 H new ATOM 78 N LEU A 7 -10.538 2.942 -6.033 1.00 0.16 N ATOM 79 CA LEU A 7 -10.197 1.728 -5.327 1.00 0.15 C ATOM 80 C LEU A 7 -11.365 1.247 -4.498 1.00 0.20 C ATOM 81 O LEU A 7 -11.580 0.059 -4.349 1.00 0.22 O ATOM 82 CB LEU A 7 -8.995 1.964 -4.427 1.00 0.14 C ATOM 83 CG LEU A 7 -7.845 0.988 -4.643 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.275 -0.393 -4.192 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.427 0.966 -6.106 1.00 0.19 C ATOM 0 H LEU A 7 -10.266 3.802 -5.556 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.951 0.963 -6.064 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.630 2.978 -4.588 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.317 1.902 -3.388 1.00 0.14 H new ATOM 0 HG LEU A 7 -6.985 1.309 -4.055 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.456 -1.097 -4.344 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.538 -0.365 -3.135 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.140 -0.712 -4.773 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.605 0.263 -6.239 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.272 0.657 -6.721 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.105 1.963 -6.407 1.00 0.19 H new ATOM 97 N THR A 8 -12.126 2.184 -3.981 1.00 0.24 N ATOM 98 CA THR A 8 -13.259 1.882 -3.112 1.00 0.31 C ATOM 99 C THR A 8 -14.244 0.924 -3.792 1.00 0.35 C ATOM 100 O THR A 8 -14.812 0.040 -3.147 1.00 0.38 O ATOM 101 CB THR A 8 -13.968 3.182 -2.701 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.137 3.923 -1.798 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.324 2.920 -2.061 1.00 0.45 C ATOM 0 H THR A 8 -11.984 3.180 -4.146 1.00 0.24 H new ATOM 0 HA THR A 8 -12.880 1.386 -2.218 1.00 0.31 H new ATOM 0 HB THR A 8 -14.142 3.762 -3.607 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.592 4.752 -1.540 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.787 3.868 -1.787 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.965 2.394 -2.769 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.193 2.309 -1.168 1.00 0.45 H new ATOM 111 N SER A 9 -14.395 1.071 -5.103 1.00 0.36 N ATOM 112 CA SER A 9 -15.258 0.191 -5.875 1.00 0.42 C ATOM 113 C SER A 9 -14.654 -1.213 -5.973 1.00 0.39 C ATOM 114 O SER A 9 -15.355 -2.185 -6.258 1.00 0.43 O ATOM 115 CB SER A 9 -15.498 0.790 -7.259 1.00 0.49 C ATOM 116 OG SER A 9 -16.401 1.881 -7.182 1.00 1.16 O ATOM 0 H SER A 9 -13.929 1.793 -5.653 1.00 0.36 H new ATOM 0 HA SER A 9 -16.218 0.098 -5.367 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.552 1.124 -7.686 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.898 0.027 -7.927 1.00 0.49 H new ATOM 0 HG SER A 9 -16.541 2.253 -8.078 1.00 1.16 H new ATOM 122 N LYS A 10 -13.353 -1.314 -5.725 1.00 0.33 N ATOM 123 CA LYS A 10 -12.685 -2.599 -5.631 1.00 0.31 C ATOM 124 C LYS A 10 -13.084 -3.256 -4.321 1.00 0.28 C ATOM 125 O LYS A 10 -13.668 -4.336 -4.312 1.00 0.29 O ATOM 126 CB LYS A 10 -11.153 -2.421 -5.677 1.00 0.27 C ATOM 127 CG LYS A 10 -10.338 -3.664 -6.066 1.00 0.34 C ATOM 128 CD LYS A 10 -11.158 -4.941 -6.064 1.00 0.75 C ATOM 129 CE LYS A 10 -11.830 -5.206 -7.400 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.851 -5.564 -8.461 1.00 0.77 N ATOM 0 H LYS A 10 -12.739 -0.512 -5.585 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.981 -3.223 -6.474 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.922 -1.624 -6.384 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.817 -2.084 -4.696 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.912 -3.515 -7.058 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.503 -3.775 -5.374 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.512 -5.783 -5.813 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.918 -4.879 -5.285 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.552 -6.014 -7.287 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.387 -4.321 -7.706 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.347 -6.024 -9.250 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.380 -4.702 -8.804 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.140 -6.216 -8.072 1.00 0.77 H new ATOM 144 N LEU A 11 -12.795 -2.567 -3.222 1.00 0.24 N ATOM 145 CA LEU A 11 -13.041 -3.105 -1.884 1.00 0.23 C ATOM 146 C LEU A 11 -14.507 -3.445 -1.698 1.00 0.27 C ATOM 147 O LEU A 11 -14.854 -4.322 -0.911 1.00 0.28 O ATOM 148 CB LEU A 11 -12.600 -2.127 -0.791 1.00 0.21 C ATOM 149 CG LEU A 11 -11.119 -1.746 -0.804 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.289 -2.914 -1.293 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.876 -0.527 -1.670 1.00 0.19 C ATOM 0 H LEU A 11 -12.389 -1.631 -3.229 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.447 -4.014 -1.793 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.192 -1.216 -0.883 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.836 -2.564 0.179 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.820 -1.498 0.214 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.235 -2.634 -1.299 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.434 -3.767 -0.630 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.599 -3.183 -2.303 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.815 -0.279 -1.660 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.190 -0.738 -2.692 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.449 0.315 -1.282 1.00 0.19 H new ATOM 163 N ALA A 12 -15.356 -2.745 -2.431 1.00 0.30 N ATOM 164 CA ALA A 12 -16.785 -3.017 -2.440 1.00 0.35 C ATOM 165 C ALA A 12 -17.063 -4.485 -2.744 1.00 0.36 C ATOM 166 O ALA A 12 -17.988 -5.083 -2.194 1.00 0.40 O ATOM 167 CB ALA A 12 -17.458 -2.145 -3.487 1.00 0.38 C ATOM 0 H ALA A 12 -15.076 -1.973 -3.036 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.185 -2.791 -1.452 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.529 -2.347 -3.495 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.289 -1.095 -3.249 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.039 -2.366 -4.469 1.00 0.38 H new ATOM 173 N GLY A 13 -16.248 -5.054 -3.619 1.00 0.35 N ATOM 174 CA GLY A 13 -16.425 -6.430 -4.025 1.00 0.37 C ATOM 175 C GLY A 13 -15.820 -7.414 -3.043 1.00 0.34 C ATOM 176 O GLY A 13 -16.162 -8.595 -3.050 1.00 0.38 O ATOM 0 H GLY A 13 -15.459 -4.580 -4.059 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.489 -6.638 -4.132 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.971 -6.576 -5.005 1.00 0.37 H new ATOM 180 N LEU A 14 -14.943 -6.928 -2.179 1.00 0.29 N ATOM 181 CA LEU A 14 -14.225 -7.785 -1.260 1.00 0.26 C ATOM 182 C LEU A 14 -14.829 -7.768 0.110 1.00 0.26 C ATOM 183 O LEU A 14 -15.743 -7.007 0.415 1.00 0.29 O ATOM 184 CB LEU A 14 -12.786 -7.332 -1.098 1.00 0.23 C ATOM 185 CG LEU A 14 -11.865 -7.538 -2.282 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.338 -8.693 -3.147 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.747 -6.251 -3.050 1.00 0.24 C ATOM 0 H LEU A 14 -14.713 -5.938 -2.098 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.279 -8.786 -1.689 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.790 -6.270 -0.853 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.360 -7.855 -0.242 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.871 -7.812 -1.929 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.658 -8.818 -3.990 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.355 -9.608 -2.555 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.341 -8.483 -3.518 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.084 -6.396 -3.903 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.732 -5.946 -3.403 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.339 -5.476 -2.401 1.00 0.24 H new ATOM 199 N THR A 15 -14.281 -8.624 0.924 1.00 0.25 N ATOM 200 CA THR A 15 -14.475 -8.572 2.345 1.00 0.26 C ATOM 201 C THR A 15 -13.237 -7.919 2.908 1.00 0.24 C ATOM 202 O THR A 15 -12.248 -7.828 2.187 1.00 0.21 O ATOM 203 CB THR A 15 -14.636 -9.986 2.921 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.384 -10.686 2.849 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.683 -10.748 2.127 1.00 0.31 C ATOM 0 H THR A 15 -13.679 -9.388 0.616 1.00 0.25 H new ATOM 0 HA THR A 15 -15.377 -8.016 2.601 1.00 0.26 H new ATOM 0 HB THR A 15 -14.951 -9.911 3.962 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.491 -11.587 3.219 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.794 -11.751 2.539 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.637 -10.224 2.186 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.371 -10.817 1.085 1.00 0.31 H new ATOM 213 N ALA A 16 -13.264 -7.472 4.152 1.00 0.26 N ATOM 214 CA ALA A 16 -12.112 -6.783 4.732 1.00 0.26 C ATOM 215 C ALA A 16 -10.813 -7.536 4.446 1.00 0.23 C ATOM 216 O ALA A 16 -9.798 -6.925 4.140 1.00 0.23 O ATOM 217 CB ALA A 16 -12.308 -6.600 6.227 1.00 0.31 C ATOM 0 H ALA A 16 -14.062 -7.570 4.780 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.034 -5.801 4.266 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.444 -6.086 6.647 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.205 -6.008 6.407 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.416 -7.575 6.702 1.00 0.31 H new ATOM 223 N THR A 17 -10.875 -8.862 4.481 1.00 0.24 N ATOM 224 CA THR A 17 -9.716 -9.701 4.229 1.00 0.24 C ATOM 225 C THR A 17 -9.252 -9.612 2.774 1.00 0.22 C ATOM 226 O THR A 17 -8.061 -9.480 2.500 1.00 0.28 O ATOM 227 CB THR A 17 -10.026 -11.165 4.572 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.550 -11.253 5.903 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.776 -12.010 4.458 1.00 0.30 C ATOM 0 H THR A 17 -11.729 -9.382 4.684 1.00 0.24 H new ATOM 0 HA THR A 17 -8.913 -9.334 4.868 1.00 0.24 H new ATOM 0 HB THR A 17 -10.768 -11.539 3.866 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.748 -12.189 6.116 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.013 -13.045 4.704 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.393 -11.958 3.439 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.020 -11.636 5.149 1.00 0.30 H new ATOM 237 N GLU A 18 -10.183 -9.689 1.842 1.00 0.20 N ATOM 238 CA GLU A 18 -9.858 -9.616 0.440 1.00 0.19 C ATOM 239 C GLU A 18 -9.486 -8.192 0.056 1.00 0.17 C ATOM 240 O GLU A 18 -8.734 -7.965 -0.890 1.00 0.16 O ATOM 241 CB GLU A 18 -11.039 -10.116 -0.370 1.00 0.23 C ATOM 242 CG GLU A 18 -11.427 -11.548 -0.074 1.00 0.27 C ATOM 243 CD GLU A 18 -12.613 -12.000 -0.891 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.409 -12.724 -1.888 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.755 -11.639 -0.541 1.00 0.43 O ATOM 0 H GLU A 18 -11.177 -9.803 2.039 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.995 -10.247 0.228 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.897 -9.471 -0.179 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.803 -10.026 -1.430 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.578 -12.201 -0.277 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.660 -11.647 0.986 1.00 0.27 H new ATOM 252 N GLN A 19 -10.018 -7.235 0.803 1.00 0.16 N ATOM 253 CA GLN A 19 -9.636 -5.842 0.659 1.00 0.16 C ATOM 254 C GLN A 19 -8.176 -5.668 1.035 1.00 0.15 C ATOM 255 O GLN A 19 -7.457 -4.870 0.437 1.00 0.17 O ATOM 256 CB GLN A 19 -10.519 -4.972 1.537 1.00 0.18 C ATOM 257 CG GLN A 19 -11.980 -5.100 1.190 1.00 0.20 C ATOM 258 CD GLN A 19 -12.893 -4.345 2.124 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.564 -4.105 3.282 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.067 -4.006 1.631 1.00 0.24 N ATOM 0 H GLN A 19 -10.722 -7.403 1.521 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.768 -5.536 -0.379 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.371 -5.247 2.581 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.214 -3.930 1.435 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.136 -4.739 0.173 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.256 -6.154 1.200 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.296 -4.227 0.662 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.747 -3.523 2.219 1.00 0.24 H new ATOM 269 N ARG A 20 -7.750 -6.421 2.040 1.00 0.18 N ATOM 270 CA ARG A 20 -6.329 -6.507 2.361 1.00 0.22 C ATOM 271 C ARG A 20 -5.598 -7.039 1.148 1.00 0.18 C ATOM 272 O ARG A 20 -4.662 -6.428 0.654 1.00 0.24 O ATOM 273 CB ARG A 20 -6.060 -7.462 3.525 1.00 0.38 C ATOM 274 CG ARG A 20 -7.082 -7.396 4.630 1.00 0.64 C ATOM 275 CD ARG A 20 -6.778 -8.388 5.737 1.00 0.46 C ATOM 276 NE ARG A 20 -5.516 -8.098 6.419 1.00 0.96 N ATOM 277 CZ ARG A 20 -4.962 -8.902 7.326 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.525 -10.068 7.622 1.00 0.94 N ATOM 279 NH2 ARG A 20 -3.841 -8.548 7.937 1.00 1.77 N ATOM 0 H ARG A 20 -8.359 -6.976 2.642 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.987 -5.511 2.644 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.022 -8.482 3.142 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.077 -7.241 3.941 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.107 -6.387 5.042 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.072 -7.598 4.222 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.591 -8.377 6.463 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.738 -9.394 5.318 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.033 -7.230 6.187 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.386 -10.352 7.154 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.097 -10.679 8.317 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.398 -7.657 7.714 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.421 -9.167 8.631 1.00 1.77 H new ATOM 293 N ALA A 21 -6.096 -8.163 0.654 1.00 0.19 N ATOM 294 CA ALA A 21 -5.440 -8.923 -0.406 1.00 0.19 C ATOM 295 C ALA A 21 -5.199 -8.095 -1.661 1.00 0.16 C ATOM 296 O ALA A 21 -4.124 -8.161 -2.260 1.00 0.19 O ATOM 297 CB ALA A 21 -6.265 -10.154 -0.748 1.00 0.21 C ATOM 0 H ALA A 21 -6.970 -8.577 0.977 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.463 -9.222 -0.027 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.769 -10.716 -1.540 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.364 -10.783 0.137 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.254 -9.846 -1.086 1.00 0.21 H new ATOM 303 N VAL A 22 -6.187 -7.306 -2.042 1.00 0.12 N ATOM 304 CA VAL A 22 -6.131 -6.573 -3.298 1.00 0.12 C ATOM 305 C VAL A 22 -5.064 -5.483 -3.279 1.00 0.08 C ATOM 306 O VAL A 22 -4.303 -5.348 -4.235 1.00 0.10 O ATOM 307 CB VAL A 22 -7.503 -5.973 -3.678 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.473 -7.072 -4.087 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.083 -5.170 -2.524 1.00 0.16 C ATOM 0 H VAL A 22 -7.039 -7.155 -1.501 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.855 -7.300 -4.062 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.353 -5.303 -4.525 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.434 -6.630 -4.351 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.072 -7.609 -4.947 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.609 -7.765 -3.257 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.049 -4.758 -2.817 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.213 -5.819 -1.658 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.404 -4.356 -2.269 1.00 0.16 H new ATOM 319 N THR A 23 -4.979 -4.707 -2.211 1.00 0.06 N ATOM 320 CA THR A 23 -3.939 -3.701 -2.154 1.00 0.04 C ATOM 321 C THR A 23 -2.705 -4.197 -1.441 1.00 0.05 C ATOM 322 O THR A 23 -1.682 -3.554 -1.488 1.00 0.11 O ATOM 323 CB THR A 23 -4.403 -2.363 -1.584 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.299 -1.461 -1.480 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.081 -2.508 -0.241 1.00 0.05 C ATOM 0 H THR A 23 -5.595 -4.752 -1.399 1.00 0.06 H new ATOM 0 HA THR A 23 -3.675 -3.511 -3.194 1.00 0.04 H new ATOM 0 HB THR A 23 -5.142 -1.961 -2.277 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.480 -1.966 -1.296 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.391 -1.527 0.118 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.956 -3.150 -0.343 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.386 -2.952 0.471 1.00 0.05 H new ATOM 333 N ARG A 24 -2.771 -5.368 -0.830 1.00 0.04 N ATOM 334 CA ARG A 24 -1.548 -6.047 -0.411 1.00 0.05 C ATOM 335 C ARG A 24 -0.770 -6.383 -1.668 1.00 0.08 C ATOM 336 O ARG A 24 0.416 -6.695 -1.638 1.00 0.17 O ATOM 337 CB ARG A 24 -1.871 -7.311 0.384 1.00 0.06 C ATOM 338 CG ARG A 24 -0.647 -8.086 0.838 1.00 0.17 C ATOM 339 CD ARG A 24 -0.912 -9.578 0.828 1.00 0.27 C ATOM 340 NE ARG A 24 0.232 -10.352 1.304 1.00 1.17 N ATOM 341 CZ ARG A 24 0.285 -11.683 1.302 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.752 -12.400 0.885 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.378 -12.296 1.725 1.00 2.38 N ATOM 0 H ARG A 24 -3.637 -5.863 -0.615 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.959 -5.405 0.244 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.460 -7.037 1.259 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.495 -7.963 -0.228 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.195 -7.859 0.184 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.365 -7.770 1.842 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.778 -9.794 1.453 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.163 -9.892 -0.185 1.00 0.27 H new ATOM 0 HE ARG A 24 1.040 -9.842 1.660 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.599 -11.932 0.562 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.702 -13.419 0.887 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.175 -11.750 2.051 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.423 -13.315 1.725 1.00 2.38 H new ATOM 357 N LYS A 25 -1.484 -6.285 -2.776 1.00 0.05 N ATOM 358 CA LYS A 25 -0.931 -6.410 -4.084 1.00 0.08 C ATOM 359 C LYS A 25 -0.700 -5.008 -4.670 1.00 0.07 C ATOM 360 O LYS A 25 0.286 -4.782 -5.361 1.00 0.11 O ATOM 361 CB LYS A 25 -1.901 -7.254 -4.919 1.00 0.12 C ATOM 362 CG LYS A 25 -1.950 -6.944 -6.404 1.00 0.22 C ATOM 363 CD LYS A 25 -0.597 -7.089 -7.091 1.00 0.50 C ATOM 364 CE LYS A 25 -0.706 -6.797 -8.580 1.00 0.68 C ATOM 365 NZ LYS A 25 0.621 -6.752 -9.249 1.00 1.33 N ATOM 0 H LYS A 25 -2.489 -6.112 -2.775 1.00 0.05 H new ATOM 0 HA LYS A 25 0.037 -6.910 -4.075 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.635 -8.304 -4.797 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.903 -7.130 -4.510 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.668 -7.609 -6.884 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.315 -5.927 -6.545 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.121 -6.407 -6.635 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.216 -8.099 -6.942 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.322 -7.562 -9.053 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.215 -5.844 -8.724 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.845 -5.771 -9.510 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 1.349 -7.113 -8.600 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.598 -7.341 -10.106 1.00 1.33 H new ATOM 379 N LEU A 26 -1.594 -4.055 -4.368 1.00 0.04 N ATOM 380 CA LEU A 26 -1.455 -2.689 -4.874 1.00 0.04 C ATOM 381 C LEU A 26 -0.286 -1.951 -4.218 1.00 0.04 C ATOM 382 O LEU A 26 0.585 -1.456 -4.924 1.00 0.04 O ATOM 383 CB LEU A 26 -2.778 -1.922 -4.713 1.00 0.04 C ATOM 384 CG LEU A 26 -2.780 -0.443 -5.112 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.265 0.395 -3.961 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.978 -0.209 -6.381 1.00 0.04 C ATOM 0 H LEU A 26 -2.414 -4.207 -3.780 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.223 -2.747 -5.938 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.539 -2.433 -5.303 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.084 -1.991 -3.669 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.804 -0.139 -5.330 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.267 1.447 -4.247 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.908 0.254 -3.092 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.249 0.088 -3.714 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.000 0.851 -6.635 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.946 -0.522 -6.222 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.411 -0.787 -7.197 1.00 0.04 H new ATOM 398 N VAL A 27 -0.253 -1.869 -2.882 1.00 0.04 N ATOM 399 CA VAL A 27 0.857 -1.194 -2.200 1.00 0.04 C ATOM 400 C VAL A 27 2.167 -1.831 -2.637 1.00 0.05 C ATOM 401 O VAL A 27 3.181 -1.163 -2.839 1.00 0.05 O ATOM 402 CB VAL A 27 0.749 -1.240 -0.650 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.554 -2.653 -0.147 1.00 0.07 C ATOM 404 CG2 VAL A 27 1.994 -0.645 -0.011 1.00 0.05 C ATOM 0 H VAL A 27 -0.967 -2.253 -2.263 1.00 0.04 H new ATOM 0 HA VAL A 27 0.816 -0.142 -2.484 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.124 -0.650 -0.369 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.483 -2.645 0.941 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.363 -3.066 -0.568 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.401 -3.268 -0.451 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.901 -0.686 1.074 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.870 -1.215 -0.322 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.105 0.392 -0.327 1.00 0.05 H new ATOM 414 N LEU A 28 2.088 -3.133 -2.819 1.00 0.05 N ATOM 415 CA LEU A 28 3.178 -3.937 -3.303 1.00 0.05 C ATOM 416 C LEU A 28 3.582 -3.471 -4.690 1.00 0.05 C ATOM 417 O LEU A 28 4.743 -3.200 -4.962 1.00 0.06 O ATOM 418 CB LEU A 28 2.703 -5.384 -3.347 1.00 0.06 C ATOM 419 CG LEU A 28 3.756 -6.452 -3.109 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.540 -6.129 -1.863 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.085 -7.807 -2.975 1.00 0.06 C ATOM 0 H LEU A 28 1.241 -3.669 -2.628 1.00 0.05 H new ATOM 0 HA LEU A 28 4.045 -3.847 -2.649 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.918 -5.508 -2.601 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.249 -5.564 -4.321 1.00 0.06 H new ATOM 0 HG LEU A 28 4.443 -6.480 -3.955 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.294 -6.899 -1.698 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.029 -5.162 -1.981 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.865 -6.092 -1.008 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.842 -8.573 -2.804 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.392 -7.788 -2.134 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.539 -8.035 -3.890 1.00 0.06 H new ATOM 433 N ASP A 29 2.590 -3.330 -5.538 1.00 0.04 N ATOM 434 CA ASP A 29 2.795 -2.991 -6.938 1.00 0.05 C ATOM 435 C ASP A 29 3.348 -1.585 -7.061 1.00 0.03 C ATOM 436 O ASP A 29 4.211 -1.304 -7.890 1.00 0.04 O ATOM 437 CB ASP A 29 1.473 -3.088 -7.688 1.00 0.07 C ATOM 438 CG ASP A 29 1.661 -3.155 -9.187 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.667 -4.267 -9.747 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.805 -2.084 -9.816 1.00 0.29 O ATOM 0 H ASP A 29 1.610 -3.447 -5.280 1.00 0.04 H new ATOM 0 HA ASP A 29 3.510 -3.691 -7.369 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.933 -3.974 -7.353 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.855 -2.225 -7.441 1.00 0.07 H new ATOM 445 N GLN A 30 2.832 -0.698 -6.229 1.00 0.03 N ATOM 446 CA GLN A 30 3.315 0.662 -6.161 1.00 0.03 C ATOM 447 C GLN A 30 4.743 0.697 -5.694 1.00 0.03 C ATOM 448 O GLN A 30 5.578 1.376 -6.278 1.00 0.04 O ATOM 449 CB GLN A 30 2.458 1.442 -5.201 1.00 0.03 C ATOM 450 CG GLN A 30 0.988 1.432 -5.562 1.00 0.04 C ATOM 451 CD GLN A 30 0.733 1.882 -6.989 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.556 3.068 -7.260 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.702 0.929 -7.909 1.00 0.06 N ATOM 0 H GLN A 30 2.068 -0.903 -5.585 1.00 0.03 H new ATOM 0 HA GLN A 30 3.264 1.103 -7.156 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.581 1.031 -4.199 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.809 2.473 -5.168 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.591 0.426 -5.426 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.445 2.084 -4.877 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.854 -0.043 -7.641 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.526 1.168 -8.885 1.00 0.06 H new ATOM 462 N ALA A 31 5.007 -0.053 -4.642 1.00 0.02 N ATOM 463 CA ALA A 31 6.345 -0.161 -4.079 1.00 0.03 C ATOM 464 C ALA A 31 7.289 -0.703 -5.121 1.00 0.03 C ATOM 465 O ALA A 31 8.465 -0.349 -5.181 1.00 0.04 O ATOM 466 CB ALA A 31 6.313 -1.076 -2.870 1.00 0.03 C ATOM 0 H ALA A 31 4.303 -0.605 -4.152 1.00 0.02 H new ATOM 0 HA ALA A 31 6.693 0.824 -3.768 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.315 -1.157 -2.448 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.636 -0.665 -2.121 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.965 -2.064 -3.171 1.00 0.03 H new ATOM 472 N ALA A 32 6.731 -1.545 -5.958 1.00 0.03 N ATOM 473 CA ALA A 32 7.445 -2.130 -7.056 1.00 0.04 C ATOM 474 C ALA A 32 7.777 -1.056 -8.070 1.00 0.05 C ATOM 475 O ALA A 32 8.910 -0.948 -8.525 1.00 0.07 O ATOM 476 CB ALA A 32 6.583 -3.220 -7.668 1.00 0.05 C ATOM 0 H ALA A 32 5.758 -1.843 -5.891 1.00 0.03 H new ATOM 0 HA ALA A 32 8.381 -2.572 -6.716 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.112 -3.675 -8.505 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.370 -3.980 -6.917 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.647 -2.788 -8.022 1.00 0.05 H new ATOM 482 N SER A 33 6.792 -0.229 -8.369 1.00 0.05 N ATOM 483 CA SER A 33 6.957 0.871 -9.300 1.00 0.07 C ATOM 484 C SER A 33 8.067 1.803 -8.822 1.00 0.06 C ATOM 485 O SER A 33 8.842 2.333 -9.617 1.00 0.08 O ATOM 486 CB SER A 33 5.627 1.623 -9.414 1.00 0.10 C ATOM 487 OG SER A 33 5.772 2.857 -10.091 1.00 0.69 O ATOM 0 H SER A 33 5.855 -0.301 -7.973 1.00 0.05 H new ATOM 0 HA SER A 33 7.240 0.489 -10.281 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.904 1.002 -9.943 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.225 1.802 -8.417 1.00 0.10 H new ATOM 0 HG SER A 33 4.902 3.305 -10.144 1.00 0.69 H new ATOM 493 N VAL A 34 8.131 1.980 -7.509 1.00 0.04 N ATOM 494 CA VAL A 34 9.144 2.803 -6.886 1.00 0.04 C ATOM 495 C VAL A 34 10.499 2.174 -7.052 1.00 0.05 C ATOM 496 O VAL A 34 11.413 2.737 -7.653 1.00 0.07 O ATOM 497 CB VAL A 34 8.904 2.919 -5.380 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.796 3.974 -4.764 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.467 3.214 -5.090 1.00 0.04 C ATOM 0 H VAL A 34 7.479 1.554 -6.850 1.00 0.04 H new ATOM 0 HA VAL A 34 9.097 3.782 -7.362 1.00 0.04 H new ATOM 0 HB VAL A 34 9.155 1.959 -4.930 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.603 4.034 -3.693 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.840 3.710 -4.930 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.588 4.940 -5.224 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.322 3.292 -4.013 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.186 4.155 -5.563 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.844 2.410 -5.483 1.00 0.04 H new ATOM 509 N LEU A 35 10.596 0.990 -6.495 1.00 0.04 N ATOM 510 CA LEU A 35 11.847 0.290 -6.358 1.00 0.06 C ATOM 511 C LEU A 35 12.500 -0.063 -7.691 1.00 0.08 C ATOM 512 O LEU A 35 13.724 -0.166 -7.773 1.00 0.12 O ATOM 513 CB LEU A 35 11.582 -0.958 -5.551 1.00 0.05 C ATOM 514 CG LEU A 35 11.942 -0.900 -4.070 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.938 0.525 -3.529 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.944 -1.739 -3.319 1.00 0.06 C ATOM 0 H LEU A 35 9.796 0.481 -6.120 1.00 0.04 H new ATOM 0 HA LEU A 35 12.557 0.949 -5.858 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.523 -1.200 -5.635 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.134 -1.781 -6.004 1.00 0.05 H new ATOM 0 HG LEU A 35 12.955 -1.281 -3.939 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.200 0.513 -2.471 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.666 1.124 -4.077 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.945 0.958 -3.652 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.177 -1.716 -2.254 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.941 -1.343 -3.479 1.00 0.06 H new ATOM 0 HD23 LEU A 35 10.989 -2.767 -3.678 1.00 0.06 H new ATOM 528 N GLY A 36 11.702 -0.261 -8.728 1.00 0.08 N ATOM 529 CA GLY A 36 12.270 -0.598 -10.016 1.00 0.11 C ATOM 530 C GLY A 36 11.674 -1.853 -10.596 1.00 0.13 C ATOM 531 O GLY A 36 12.220 -2.449 -11.526 1.00 0.17 O ATOM 0 H GLY A 36 10.684 -0.196 -8.703 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.111 0.229 -10.708 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.348 -0.725 -9.913 1.00 0.11 H new ATOM 535 N TYR A 37 10.557 -2.254 -10.040 1.00 0.11 N ATOM 536 CA TYR A 37 9.954 -3.529 -10.360 1.00 0.14 C ATOM 537 C TYR A 37 8.772 -3.345 -11.297 1.00 0.17 C ATOM 538 O TYR A 37 8.333 -2.221 -11.541 1.00 0.24 O ATOM 539 CB TYR A 37 9.493 -4.201 -9.073 1.00 0.11 C ATOM 540 CG TYR A 37 10.516 -4.195 -7.965 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.146 -4.256 -6.628 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.859 -4.127 -8.267 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.089 -4.245 -5.625 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.811 -4.115 -7.277 1.00 0.13 C ATOM 545 CZ TYR A 37 12.369 -4.198 -5.902 1.00 0.12 C ATOM 546 OH TYR A 37 13.379 -4.165 -4.963 1.00 0.15 O ATOM 0 H TYR A 37 10.039 -1.707 -9.353 1.00 0.11 H new ATOM 0 HA TYR A 37 10.693 -4.154 -10.861 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.591 -3.702 -8.720 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.221 -5.233 -9.294 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.099 -4.313 -6.370 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.168 -4.082 -9.301 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.769 -4.276 -4.594 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.861 -4.045 -7.519 1.00 0.13 H new ATOM 0 HH TYR A 37 14.247 -4.133 -5.417 1.00 0.15 H new ATOM 556 N ALA A 38 8.254 -4.449 -11.814 1.00 0.21 N ATOM 557 CA ALA A 38 7.138 -4.395 -12.746 1.00 0.24 C ATOM 558 C ALA A 38 6.115 -5.484 -12.461 1.00 0.23 C ATOM 559 O ALA A 38 5.063 -5.539 -13.103 1.00 0.26 O ATOM 560 CB ALA A 38 7.645 -4.523 -14.169 1.00 0.33 C ATOM 0 H ALA A 38 8.587 -5.390 -11.605 1.00 0.21 H new ATOM 0 HA ALA A 38 6.645 -3.431 -12.619 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.803 -4.482 -14.860 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.333 -3.705 -14.385 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.164 -5.474 -14.286 1.00 0.33 H new ATOM 566 N SER A 39 6.421 -6.345 -11.505 1.00 0.21 N ATOM 567 CA SER A 39 5.549 -7.456 -11.177 1.00 0.23 C ATOM 568 C SER A 39 5.786 -7.890 -9.729 1.00 0.20 C ATOM 569 O SER A 39 5.581 -9.052 -9.369 1.00 0.25 O ATOM 570 CB SER A 39 5.810 -8.608 -12.156 1.00 0.32 C ATOM 571 OG SER A 39 4.906 -9.686 -11.968 1.00 1.15 O ATOM 0 H SER A 39 7.270 -6.294 -10.942 1.00 0.21 H new ATOM 0 HA SER A 39 4.506 -7.154 -11.269 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.726 -8.240 -13.178 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.832 -8.966 -12.029 1.00 0.32 H new ATOM 0 HG SER A 39 4.818 -9.876 -11.011 1.00 1.15 H new ATOM 577 N THR A 40 6.203 -6.926 -8.903 1.00 0.14 N ATOM 578 CA THR A 40 6.560 -7.162 -7.499 1.00 0.13 C ATOM 579 C THR A 40 7.487 -8.370 -7.358 1.00 0.16 C ATOM 580 O THR A 40 7.366 -9.172 -6.427 1.00 0.22 O ATOM 581 CB THR A 40 5.305 -7.328 -6.608 1.00 0.14 C ATOM 582 OG1 THR A 40 4.504 -8.436 -7.042 1.00 0.18 O ATOM 583 CG2 THR A 40 4.471 -6.056 -6.642 1.00 0.11 C ATOM 0 H THR A 40 6.303 -5.953 -9.191 1.00 0.14 H new ATOM 0 HA THR A 40 7.097 -6.279 -7.153 1.00 0.13 H new ATOM 0 HB THR A 40 5.640 -7.521 -5.589 1.00 0.14 H new ATOM 0 HG1 THR A 40 4.997 -8.954 -7.712 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.590 -6.182 -6.012 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.066 -5.221 -6.272 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.159 -5.853 -7.666 1.00 0.11 H new ATOM 591 N GLU A 41 8.425 -8.461 -8.289 1.00 0.21 N ATOM 592 CA GLU A 41 9.308 -9.612 -8.426 1.00 0.26 C ATOM 593 C GLU A 41 10.153 -9.880 -7.179 1.00 0.25 C ATOM 594 O GLU A 41 10.313 -11.031 -6.776 1.00 0.40 O ATOM 595 CB GLU A 41 10.215 -9.435 -9.653 1.00 0.37 C ATOM 596 CG GLU A 41 10.838 -8.051 -9.782 1.00 0.47 C ATOM 597 CD GLU A 41 10.015 -7.113 -10.648 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.846 -6.842 -10.303 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.538 -6.626 -11.668 1.00 1.58 O ATOM 0 H GLU A 41 8.597 -7.730 -8.979 1.00 0.21 H new ATOM 0 HA GLU A 41 8.667 -10.484 -8.558 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.013 -10.176 -9.610 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.634 -9.644 -10.552 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.952 -7.615 -8.789 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.838 -8.146 -10.206 1.00 0.47 H new ATOM 606 N SER A 42 10.698 -8.838 -6.571 1.00 0.27 N ATOM 607 CA SER A 42 11.588 -9.026 -5.433 1.00 0.32 C ATOM 608 C SER A 42 11.081 -8.321 -4.179 1.00 0.28 C ATOM 609 O SER A 42 11.861 -7.875 -3.338 1.00 0.41 O ATOM 610 CB SER A 42 12.993 -8.553 -5.797 1.00 0.45 C ATOM 611 OG SER A 42 12.950 -7.306 -6.472 1.00 1.23 O ATOM 0 H SER A 42 10.544 -7.866 -6.840 1.00 0.27 H new ATOM 0 HA SER A 42 11.615 -10.090 -5.200 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.595 -8.461 -4.893 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.479 -9.296 -6.429 1.00 0.45 H new ATOM 0 HG SER A 42 12.725 -6.596 -5.834 1.00 1.23 H new ATOM 617 N LEU A 43 9.769 -8.233 -4.055 1.00 0.16 N ATOM 618 CA LEU A 43 9.158 -7.632 -2.887 1.00 0.12 C ATOM 619 C LEU A 43 8.702 -8.667 -1.884 1.00 0.13 C ATOM 620 O LEU A 43 8.614 -9.857 -2.187 1.00 0.19 O ATOM 621 CB LEU A 43 7.967 -6.799 -3.304 1.00 0.09 C ATOM 622 CG LEU A 43 8.322 -5.493 -3.979 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.093 -4.872 -4.573 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.958 -4.551 -2.983 1.00 0.10 C ATOM 0 H LEU A 43 9.106 -8.572 -4.752 1.00 0.16 H new ATOM 0 HA LEU A 43 9.916 -7.009 -2.412 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.347 -7.387 -3.981 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.362 -6.586 -2.423 1.00 0.09 H new ATOM 0 HG LEU A 43 9.036 -5.689 -4.779 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.358 -3.932 -5.057 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.662 -5.550 -5.309 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.364 -4.682 -3.785 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.210 -3.613 -3.479 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.259 -4.355 -2.170 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.864 -5.004 -2.581 1.00 0.10 H new ATOM 636 N ASP A 44 8.397 -8.187 -0.694 1.00 0.10 N ATOM 637 CA ASP A 44 7.847 -9.020 0.356 1.00 0.12 C ATOM 638 C ASP A 44 6.741 -8.255 1.054 1.00 0.12 C ATOM 639 O ASP A 44 6.819 -7.035 1.196 1.00 0.19 O ATOM 640 CB ASP A 44 8.910 -9.391 1.388 1.00 0.14 C ATOM 641 CG ASP A 44 8.651 -10.744 2.016 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.519 -11.634 1.904 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.572 -10.933 2.612 1.00 0.29 O ATOM 0 H ASP A 44 8.523 -7.210 -0.429 1.00 0.10 H new ATOM 0 HA ASP A 44 7.468 -9.937 -0.095 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.890 -9.395 0.912 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.938 -8.630 2.168 1.00 0.14 H new ATOM 648 N THR A 45 5.718 -8.962 1.481 1.00 0.09 N ATOM 649 CA THR A 45 4.647 -8.349 2.236 1.00 0.08 C ATOM 650 C THR A 45 4.840 -8.614 3.719 1.00 0.08 C ATOM 651 O THR A 45 4.180 -8.016 4.563 1.00 0.11 O ATOM 652 CB THR A 45 3.275 -8.876 1.793 1.00 0.09 C ATOM 653 OG1 THR A 45 3.332 -10.295 1.595 1.00 0.15 O ATOM 654 CG2 THR A 45 2.818 -8.200 0.519 1.00 0.09 C ATOM 0 H THR A 45 5.605 -9.963 1.318 1.00 0.09 H new ATOM 0 HA THR A 45 4.677 -7.276 2.047 1.00 0.08 H new ATOM 0 HB THR A 45 2.556 -8.649 2.580 1.00 0.09 H new ATOM 0 HG1 THR A 45 2.949 -10.519 0.721 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.844 -8.592 0.228 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.742 -7.125 0.684 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.539 -8.395 -0.275 1.00 0.09 H new ATOM 662 N HIS A 46 5.766 -9.513 4.025 1.00 0.07 N ATOM 663 CA HIS A 46 6.054 -9.881 5.401 1.00 0.08 C ATOM 664 C HIS A 46 7.310 -9.175 5.886 1.00 0.08 C ATOM 665 O HIS A 46 7.714 -9.323 7.043 1.00 0.12 O ATOM 666 CB HIS A 46 6.236 -11.396 5.531 1.00 0.12 C ATOM 667 CG HIS A 46 4.993 -12.188 5.285 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.457 -13.053 6.214 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.193 -12.261 4.201 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.384 -13.626 5.709 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.198 -13.162 4.489 1.00 0.33 N ATOM 0 H HIS A 46 6.333 -10.002 3.332 1.00 0.07 H new ATOM 0 HA HIS A 46 5.208 -9.573 6.016 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.004 -11.720 4.828 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.604 -11.621 6.532 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.313 -11.713 3.278 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.762 -14.353 6.210 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.439 -13.429 3.862 1.00 0.33 H new ATOM 680 N GLU A 47 7.926 -8.406 5.000 1.00 0.08 N ATOM 681 CA GLU A 47 9.117 -7.654 5.340 1.00 0.08 C ATOM 682 C GLU A 47 8.820 -6.173 5.172 1.00 0.07 C ATOM 683 O GLU A 47 8.003 -5.786 4.333 1.00 0.07 O ATOM 684 CB GLU A 47 10.305 -8.104 4.482 1.00 0.10 C ATOM 685 CG GLU A 47 10.677 -7.163 3.351 1.00 0.12 C ATOM 686 CD GLU A 47 11.685 -7.783 2.400 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.725 -7.370 1.224 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.446 -8.680 2.822 1.00 0.57 O ATOM 0 H GLU A 47 7.615 -8.289 4.036 1.00 0.08 H new ATOM 0 HA GLU A 47 9.395 -7.840 6.377 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.173 -8.230 5.129 1.00 0.10 H new ATOM 0 HB3 GLU A 47 10.078 -9.083 4.059 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.779 -6.889 2.798 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.089 -6.243 3.766 1.00 0.12 H new ATOM 695 N SER A 48 9.455 -5.356 5.986 1.00 0.07 N ATOM 696 CA SER A 48 9.113 -3.949 6.060 1.00 0.07 C ATOM 697 C SER A 48 9.814 -3.161 4.965 1.00 0.06 C ATOM 698 O SER A 48 10.918 -3.505 4.557 1.00 0.09 O ATOM 699 CB SER A 48 9.499 -3.402 7.427 1.00 0.11 C ATOM 700 OG SER A 48 9.143 -4.311 8.458 1.00 0.54 O ATOM 0 H SER A 48 10.212 -5.641 6.607 1.00 0.07 H new ATOM 0 HA SER A 48 8.038 -3.844 5.917 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.572 -3.214 7.458 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.003 -2.446 7.593 1.00 0.11 H new ATOM 0 HG SER A 48 9.402 -3.938 9.327 1.00 0.54 H new ATOM 706 N PHE A 49 9.148 -2.096 4.511 1.00 0.05 N ATOM 707 CA PHE A 49 9.638 -1.239 3.422 1.00 0.05 C ATOM 708 C PHE A 49 11.053 -0.759 3.672 1.00 0.06 C ATOM 709 O PHE A 49 11.782 -0.440 2.736 1.00 0.06 O ATOM 710 CB PHE A 49 8.728 -0.034 3.234 1.00 0.05 C ATOM 711 CG PHE A 49 7.330 -0.387 2.848 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.953 -0.434 1.519 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.389 -0.657 3.818 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.656 -0.743 1.169 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.099 -0.965 3.475 1.00 0.05 C ATOM 716 CZ PHE A 49 4.729 -1.007 2.151 1.00 0.04 C ATOM 0 H PHE A 49 8.248 -1.800 4.889 1.00 0.05 H new ATOM 0 HA PHE A 49 9.635 -1.847 2.517 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.705 0.540 4.160 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.153 0.614 2.468 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.681 -0.227 0.748 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.672 -0.625 4.860 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.369 -0.778 0.129 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.372 -1.175 4.245 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.711 -1.247 1.882 1.00 0.04 H new ATOM 726 N LYS A 50 11.401 -0.656 4.940 1.00 0.07 N ATOM 727 CA LYS A 50 12.762 -0.422 5.355 1.00 0.09 C ATOM 728 C LYS A 50 13.716 -1.332 4.595 1.00 0.09 C ATOM 729 O LYS A 50 14.685 -0.878 3.991 1.00 0.13 O ATOM 730 CB LYS A 50 12.859 -0.703 6.845 1.00 0.14 C ATOM 731 CG LYS A 50 14.129 -0.195 7.497 1.00 1.25 C ATOM 732 CD LYS A 50 14.248 1.322 7.447 1.00 2.09 C ATOM 733 CE LYS A 50 13.160 2.003 8.263 1.00 2.22 C ATOM 734 NZ LYS A 50 13.373 3.471 8.359 1.00 2.98 N ATOM 0 H LYS A 50 10.740 -0.733 5.713 1.00 0.07 H new ATOM 0 HA LYS A 50 13.039 0.611 5.144 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.003 -0.250 7.344 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.788 -1.779 7.005 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.156 -0.524 8.536 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.991 -0.640 7.000 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.226 1.622 7.824 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.189 1.657 6.411 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.189 1.806 7.808 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.136 1.574 9.265 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.610 3.896 8.923 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.288 3.660 8.816 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.371 3.885 7.405 1.00 2.98 H new ATOM 748 N ASP A 51 13.408 -2.616 4.614 1.00 0.10 N ATOM 749 CA ASP A 51 14.226 -3.620 3.936 1.00 0.12 C ATOM 750 C ASP A 51 13.944 -3.644 2.431 1.00 0.12 C ATOM 751 O ASP A 51 14.735 -4.165 1.647 1.00 0.20 O ATOM 752 CB ASP A 51 13.996 -5.005 4.543 1.00 0.18 C ATOM 753 CG ASP A 51 15.110 -5.978 4.195 1.00 0.26 C ATOM 754 OD1 ASP A 51 14.970 -7.185 4.486 1.00 0.45 O ATOM 755 OD2 ASP A 51 16.115 -5.550 3.599 1.00 0.58 O ATOM 0 H ASP A 51 12.592 -2.996 5.094 1.00 0.10 H new ATOM 0 HA ASP A 51 15.271 -3.346 4.079 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.919 -4.916 5.627 1.00 0.18 H new ATOM 0 HB3 ASP A 51 13.045 -5.402 4.187 1.00 0.18 H new ATOM 760 N LEU A 52 12.818 -3.071 2.021 1.00 0.08 N ATOM 761 CA LEU A 52 12.508 -2.924 0.605 1.00 0.07 C ATOM 762 C LEU A 52 13.374 -1.827 0.011 1.00 0.08 C ATOM 763 O LEU A 52 13.553 -1.739 -1.201 1.00 0.11 O ATOM 764 CB LEU A 52 11.029 -2.593 0.404 1.00 0.06 C ATOM 765 CG LEU A 52 10.061 -3.779 0.467 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.137 -4.474 1.797 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.638 -3.335 0.231 1.00 0.08 C ATOM 0 H LEU A 52 12.105 -2.701 2.650 1.00 0.08 H new ATOM 0 HA LEU A 52 12.715 -3.867 0.099 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.733 -1.867 1.162 1.00 0.06 H new ATOM 0 HB3 LEU A 52 10.914 -2.107 -0.565 1.00 0.06 H new ATOM 0 HG LEU A 52 10.359 -4.472 -0.320 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.439 -5.311 1.811 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.150 -4.844 1.957 1.00 0.09 H new ATOM 0 HD13 LEU A 52 9.878 -3.772 2.590 1.00 0.09 H new ATOM 0 HD21 LEU A 52 7.974 -4.198 0.282 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.351 -2.612 0.994 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.559 -2.874 -0.754 1.00 0.08 H new ATOM 779 N GLY A 53 13.913 -0.999 0.887 1.00 0.06 N ATOM 780 CA GLY A 53 14.821 0.036 0.468 1.00 0.06 C ATOM 781 C GLY A 53 14.203 1.414 0.508 1.00 0.07 C ATOM 782 O GLY A 53 14.754 2.359 -0.057 1.00 0.12 O ATOM 0 H GLY A 53 13.734 -1.028 1.891 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.702 0.020 1.109 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.161 -0.175 -0.546 1.00 0.06 H new ATOM 786 N PHE A 54 13.052 1.545 1.156 1.00 0.05 N ATOM 787 CA PHE A 54 12.405 2.841 1.254 1.00 0.05 C ATOM 788 C PHE A 54 13.047 3.716 2.321 1.00 0.07 C ATOM 789 O PHE A 54 13.720 3.223 3.230 1.00 0.12 O ATOM 790 CB PHE A 54 10.907 2.681 1.508 1.00 0.04 C ATOM 791 CG PHE A 54 10.200 2.084 0.336 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.614 2.887 -0.617 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.104 0.717 0.209 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.937 2.336 -1.681 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.438 0.153 -0.852 1.00 0.06 C ATOM 796 CZ PHE A 54 8.928 0.994 -1.868 1.00 0.04 C ATOM 0 H PHE A 54 12.556 0.781 1.614 1.00 0.05 H new ATOM 0 HA PHE A 54 12.540 3.346 0.298 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.753 2.050 2.384 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.472 3.654 1.736 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.686 3.961 -0.528 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.558 0.079 0.953 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.409 2.977 -2.371 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.306 -0.917 -0.909 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.536 0.572 -2.782 1.00 0.04 H new ATOM 806 N ASP A 55 12.815 5.016 2.199 1.00 0.08 N ATOM 807 CA ASP A 55 13.405 6.013 3.088 1.00 0.12 C ATOM 808 C ASP A 55 12.682 7.343 2.881 1.00 0.09 C ATOM 809 O ASP A 55 11.573 7.350 2.348 1.00 0.08 O ATOM 810 CB ASP A 55 14.899 6.167 2.797 1.00 0.22 C ATOM 811 CG ASP A 55 15.658 6.785 3.954 1.00 0.76 C ATOM 812 OD1 ASP A 55 15.991 6.055 4.904 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.937 7.999 3.907 1.00 1.05 O ATOM 0 H ASP A 55 12.211 5.412 1.479 1.00 0.08 H new ATOM 0 HA ASP A 55 13.295 5.693 4.124 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.324 5.189 2.570 1.00 0.22 H new ATOM 0 HB3 ASP A 55 15.030 6.786 1.909 1.00 0.22 H new ATOM 818 N SER A 56 13.305 8.460 3.244 1.00 0.12 N ATOM 819 CA SER A 56 12.678 9.774 3.095 1.00 0.13 C ATOM 820 C SER A 56 12.726 10.255 1.639 1.00 0.12 C ATOM 821 O SER A 56 12.862 11.447 1.361 1.00 0.14 O ATOM 822 CB SER A 56 13.357 10.784 4.021 1.00 0.18 C ATOM 823 OG SER A 56 14.764 10.783 3.836 1.00 1.18 O ATOM 0 H SER A 56 14.243 8.484 3.644 1.00 0.12 H new ATOM 0 HA SER A 56 11.628 9.686 3.376 1.00 0.13 H new ATOM 0 HB2 SER A 56 12.963 11.782 3.827 1.00 0.18 H new ATOM 0 HB3 SER A 56 13.124 10.545 5.058 1.00 0.18 H new ATOM 0 HG SER A 56 15.174 11.438 4.439 1.00 1.18 H new ATOM 829 N LEU A 57 12.575 9.307 0.725 1.00 0.11 N ATOM 830 CA LEU A 57 12.607 9.553 -0.703 1.00 0.11 C ATOM 831 C LEU A 57 11.593 8.663 -1.404 1.00 0.08 C ATOM 832 O LEU A 57 10.572 9.123 -1.909 1.00 0.08 O ATOM 833 CB LEU A 57 13.989 9.213 -1.230 1.00 0.14 C ATOM 834 CG LEU A 57 15.144 9.884 -0.500 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.464 9.266 -0.917 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.146 11.378 -0.762 1.00 0.21 C ATOM 0 H LEU A 57 12.424 8.327 0.964 1.00 0.11 H new ATOM 0 HA LEU A 57 12.370 10.600 -0.892 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.125 8.133 -1.177 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.037 9.489 -2.283 1.00 0.14 H new ATOM 0 HG LEU A 57 15.013 9.726 0.571 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.280 9.757 -0.386 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.461 8.203 -0.675 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.602 9.393 -1.991 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.979 11.839 -0.232 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.252 11.560 -1.832 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.209 11.810 -0.411 1.00 0.21 H new ATOM 848 N THR A 58 11.889 7.373 -1.400 1.00 0.06 N ATOM 849 CA THR A 58 11.082 6.386 -2.089 1.00 0.05 C ATOM 850 C THR A 58 9.741 6.178 -1.406 1.00 0.04 C ATOM 851 O THR A 58 8.718 6.017 -2.070 1.00 0.04 O ATOM 852 CB THR A 58 11.839 5.056 -2.152 1.00 0.05 C ATOM 853 OG1 THR A 58 12.536 4.851 -0.916 1.00 0.07 O ATOM 854 CG2 THR A 58 12.825 5.045 -3.302 1.00 0.07 C ATOM 0 H THR A 58 12.698 6.983 -0.917 1.00 0.06 H new ATOM 0 HA THR A 58 10.890 6.755 -3.096 1.00 0.05 H new ATOM 0 HB THR A 58 11.120 4.253 -2.313 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.385 4.395 -1.091 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.349 4.089 -3.323 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.290 5.187 -4.241 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.547 5.851 -3.170 1.00 0.07 H new ATOM 862 N ALA A 59 9.749 6.172 -0.081 1.00 0.04 N ATOM 863 CA ALA A 59 8.521 6.069 0.683 1.00 0.04 C ATOM 864 C ALA A 59 7.573 7.183 0.302 1.00 0.04 C ATOM 865 O ALA A 59 6.365 7.007 0.273 1.00 0.05 O ATOM 866 CB ALA A 59 8.815 6.143 2.173 1.00 0.04 C ATOM 0 H ALA A 59 10.595 6.237 0.485 1.00 0.04 H new ATOM 0 HA ALA A 59 8.058 5.108 0.458 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.883 6.064 2.732 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.477 5.324 2.454 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.296 7.094 2.402 1.00 0.04 H new ATOM 872 N LEU A 60 8.151 8.331 0.008 1.00 0.05 N ATOM 873 CA LEU A 60 7.397 9.517 -0.337 1.00 0.07 C ATOM 874 C LEU A 60 6.648 9.327 -1.643 1.00 0.06 C ATOM 875 O LEU A 60 5.454 9.614 -1.717 1.00 0.07 O ATOM 876 CB LEU A 60 8.333 10.724 -0.426 1.00 0.09 C ATOM 877 CG LEU A 60 8.907 11.231 0.911 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.816 11.800 1.782 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.618 10.132 1.675 1.00 0.36 C ATOM 0 H LEU A 60 9.162 8.466 0.002 1.00 0.05 H new ATOM 0 HA LEU A 60 6.661 9.697 0.447 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.165 10.467 -1.082 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.794 11.543 -0.902 1.00 0.09 H new ATOM 0 HG LEU A 60 9.629 12.010 0.665 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.245 12.151 2.720 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.337 12.633 1.268 1.00 0.46 H new ATOM 0 HD13 LEU A 60 7.075 11.027 1.989 1.00 0.46 H new ATOM 0 HD21 LEU A 60 10.007 10.533 2.611 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.917 9.326 1.889 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.442 9.746 1.075 1.00 0.36 H new ATOM 891 N GLU A 61 7.332 8.823 -2.663 1.00 0.05 N ATOM 892 CA GLU A 61 6.677 8.582 -3.943 1.00 0.05 C ATOM 893 C GLU A 61 5.780 7.358 -3.868 1.00 0.05 C ATOM 894 O GLU A 61 4.799 7.260 -4.591 1.00 0.06 O ATOM 895 CB GLU A 61 7.681 8.426 -5.078 1.00 0.07 C ATOM 896 CG GLU A 61 8.866 7.557 -4.731 1.00 0.11 C ATOM 897 CD GLU A 61 9.808 7.392 -5.897 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.449 6.678 -6.851 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.921 7.951 -5.853 1.00 0.44 O ATOM 0 H GLU A 61 8.321 8.577 -2.632 1.00 0.05 H new ATOM 0 HA GLU A 61 6.066 9.458 -4.158 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.173 8.002 -5.944 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.040 9.413 -5.371 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.403 7.996 -3.890 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.514 6.577 -4.408 1.00 0.11 H new ATOM 906 N LEU A 62 6.117 6.424 -2.996 1.00 0.04 N ATOM 907 CA LEU A 62 5.256 5.277 -2.753 1.00 0.03 C ATOM 908 C LEU A 62 3.977 5.717 -2.076 1.00 0.04 C ATOM 909 O LEU A 62 2.884 5.318 -2.463 1.00 0.05 O ATOM 910 CB LEU A 62 5.926 4.262 -1.859 1.00 0.03 C ATOM 911 CG LEU A 62 5.013 3.115 -1.461 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.523 2.384 -2.689 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.738 2.186 -0.531 1.00 0.04 C ATOM 0 H LEU A 62 6.976 6.436 -2.446 1.00 0.04 H new ATOM 0 HA LEU A 62 5.045 4.825 -3.722 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.801 3.860 -2.370 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.284 4.761 -0.959 1.00 0.03 H new ATOM 0 HG LEU A 62 4.143 3.513 -0.939 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.870 1.565 -2.388 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.970 3.074 -3.327 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.375 1.985 -3.239 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.078 1.365 -0.249 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.621 1.787 -1.031 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.042 2.730 0.363 1.00 0.04 H new ATOM 925 N ARG A 63 4.139 6.531 -1.053 1.00 0.05 N ATOM 926 CA ARG A 63 3.026 7.100 -0.339 1.00 0.06 C ATOM 927 C ARG A 63 2.172 7.840 -1.345 1.00 0.06 C ATOM 928 O ARG A 63 0.952 7.715 -1.369 1.00 0.08 O ATOM 929 CB ARG A 63 3.574 8.032 0.751 1.00 0.10 C ATOM 930 CG ARG A 63 2.571 9.010 1.345 1.00 0.15 C ATOM 931 CD ARG A 63 2.493 10.313 0.557 1.00 0.43 C ATOM 932 NE ARG A 63 3.790 10.976 0.408 1.00 0.21 N ATOM 933 CZ ARG A 63 3.976 12.287 0.585 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.985 13.047 1.036 1.00 0.74 N ATOM 935 NH2 ARG A 63 5.152 12.837 0.316 1.00 0.76 N ATOM 0 H ARG A 63 5.051 6.814 -0.696 1.00 0.05 H new ATOM 0 HA ARG A 63 2.414 6.342 0.149 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.979 7.420 1.557 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.405 8.600 0.334 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.586 8.545 1.371 1.00 0.15 H new ATOM 0 HG3 ARG A 63 2.848 9.228 2.376 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.081 10.108 -0.431 1.00 0.43 H new ATOM 0 HD3 ARG A 63 1.801 10.991 1.056 1.00 0.43 H new ATOM 0 HE ARG A 63 4.596 10.405 0.155 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.079 12.630 1.248 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.130 14.048 1.170 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.919 12.259 -0.027 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.290 13.838 0.452 1.00 0.76 H new ATOM 949 N ASP A 64 2.864 8.568 -2.209 1.00 0.06 N ATOM 950 CA ASP A 64 2.249 9.274 -3.314 1.00 0.07 C ATOM 951 C ASP A 64 1.500 8.300 -4.224 1.00 0.06 C ATOM 952 O ASP A 64 0.386 8.579 -4.668 1.00 0.07 O ATOM 953 CB ASP A 64 3.328 10.002 -4.103 1.00 0.09 C ATOM 954 CG ASP A 64 2.766 11.024 -5.068 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.600 10.693 -6.260 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.507 12.169 -4.641 1.00 0.39 O ATOM 0 H ASP A 64 3.876 8.684 -2.159 1.00 0.06 H new ATOM 0 HA ASP A 64 1.531 9.995 -2.923 1.00 0.07 H new ATOM 0 HB2 ASP A 64 4.005 10.500 -3.409 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.919 9.273 -4.658 1.00 0.09 H new ATOM 961 N HIS A 65 2.119 7.146 -4.476 1.00 0.05 N ATOM 962 CA HIS A 65 1.516 6.104 -5.291 1.00 0.05 C ATOM 963 C HIS A 65 0.238 5.582 -4.664 1.00 0.05 C ATOM 964 O HIS A 65 -0.746 5.407 -5.355 1.00 0.06 O ATOM 965 CB HIS A 65 2.469 4.935 -5.483 1.00 0.04 C ATOM 966 CG HIS A 65 3.644 5.200 -6.368 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.861 4.640 -6.345 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.670 6.121 -7.394 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.605 5.214 -7.337 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.869 6.104 -7.957 1.00 0.05 N flip ATOM 0 H HIS A 65 3.046 6.913 -4.121 1.00 0.05 H new ATOM 0 HA HIS A 65 1.290 6.556 -6.257 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.836 4.624 -4.505 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.908 4.096 -5.895 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.846 6.754 -7.690 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.631 4.974 -7.572 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.169 6.685 -8.740 1.00 0.05 H new ATOM 979 N LEU A 66 0.250 5.338 -3.357 1.00 0.04 N ATOM 980 CA LEU A 66 -0.889 4.717 -2.688 1.00 0.04 C ATOM 981 C LEU A 66 -2.115 5.612 -2.728 1.00 0.05 C ATOM 982 O LEU A 66 -3.229 5.145 -2.904 1.00 0.06 O ATOM 983 CB LEU A 66 -0.542 4.403 -1.240 1.00 0.05 C ATOM 984 CG LEU A 66 0.215 3.091 -0.991 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.132 2.738 -2.145 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.025 3.210 0.278 1.00 0.38 C ATOM 0 H LEU A 66 1.033 5.560 -2.742 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.118 3.794 -3.221 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.057 5.224 -0.846 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.467 4.379 -0.664 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.522 2.294 -0.896 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.648 1.803 -1.927 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.544 2.624 -3.056 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.865 3.533 -2.284 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.563 2.279 0.455 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.739 4.028 0.179 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.359 3.410 1.117 1.00 0.38 H new ATOM 998 N GLN A 67 -1.900 6.898 -2.559 1.00 0.05 N ATOM 999 CA GLN A 67 -2.994 7.869 -2.582 1.00 0.07 C ATOM 1000 C GLN A 67 -3.490 8.049 -3.992 1.00 0.07 C ATOM 1001 O GLN A 67 -4.656 8.334 -4.226 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.517 9.200 -2.056 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.642 9.031 -0.853 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.737 10.210 -0.610 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.465 10.569 0.533 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.228 10.790 -1.687 1.00 0.10 N ATOM 0 H GLN A 67 -0.978 7.306 -2.403 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.802 7.497 -1.952 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.967 9.725 -2.837 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.376 9.820 -1.799 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.268 8.874 0.025 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -1.035 8.134 -0.976 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.485 10.456 -2.616 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.421 11.571 -1.587 1.00 0.10 H new ATOM 1015 N THR A 68 -2.580 7.911 -4.924 1.00 0.06 N ATOM 1016 CA THR A 68 -2.898 7.920 -6.320 1.00 0.08 C ATOM 1017 C THR A 68 -3.684 6.666 -6.673 1.00 0.07 C ATOM 1018 O THR A 68 -4.733 6.712 -7.316 1.00 0.09 O ATOM 1019 CB THR A 68 -1.564 7.981 -7.076 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.038 9.312 -7.030 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.679 7.505 -8.509 1.00 0.10 C ATOM 0 H THR A 68 -1.587 7.788 -4.726 1.00 0.06 H new ATOM 0 HA THR A 68 -3.519 8.774 -6.590 1.00 0.08 H new ATOM 0 HB THR A 68 -0.878 7.298 -6.576 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.448 9.404 -6.253 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.705 7.571 -8.994 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.022 6.470 -8.522 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.393 8.131 -9.044 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.147 5.557 -6.219 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.738 4.250 -6.396 1.00 0.07 C ATOM 1031 C ALA A 69 -5.123 4.147 -5.771 1.00 0.10 C ATOM 1032 O ALA A 69 -6.080 3.754 -6.431 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.818 3.218 -5.791 1.00 0.08 C ATOM 0 H ALA A 69 -2.267 5.538 -5.704 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.863 4.075 -7.465 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.251 2.226 -5.917 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.849 3.257 -6.290 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.688 3.425 -4.729 1.00 0.08 H new ATOM 1039 N THR A 70 -5.226 4.503 -4.501 1.00 0.10 N ATOM 1040 CA THR A 70 -6.461 4.303 -3.758 1.00 0.13 C ATOM 1041 C THR A 70 -7.384 5.496 -3.910 1.00 0.14 C ATOM 1042 O THR A 70 -8.603 5.360 -4.041 1.00 0.16 O ATOM 1043 CB THR A 70 -6.179 4.071 -2.260 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.589 5.247 -1.685 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.226 2.908 -2.077 1.00 0.13 C ATOM 0 H THR A 70 -4.472 4.931 -3.964 1.00 0.10 H new ATOM 0 HA THR A 70 -6.945 3.418 -4.171 1.00 0.13 H new ATOM 0 HB THR A 70 -7.124 3.849 -1.764 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.682 5.364 -2.038 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.037 2.757 -1.014 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.668 2.005 -2.499 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.287 3.124 -2.586 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.775 6.666 -3.928 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.527 7.897 -3.968 1.00 0.15 C ATOM 1055 C GLY A 71 -7.799 8.413 -2.573 1.00 0.19 C ATOM 1056 O GLY A 71 -8.511 9.399 -2.387 1.00 0.31 O ATOM 0 H GLY A 71 -5.762 6.786 -3.915 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.975 8.646 -4.535 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.470 7.734 -4.489 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.212 7.737 -1.598 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.410 8.052 -0.195 1.00 0.17 C ATOM 1062 C LEU A 72 -6.268 8.922 0.304 1.00 0.17 C ATOM 1063 O LEU A 72 -5.441 9.385 -0.482 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.501 6.751 0.616 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.848 6.004 0.560 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.944 6.813 1.231 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.252 5.664 -0.863 1.00 0.32 C ATOM 0 H LEU A 72 -6.582 6.951 -1.760 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.341 8.605 -0.071 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.720 6.075 0.267 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.281 6.982 1.658 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.714 5.068 1.102 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.885 6.265 1.179 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.682 6.985 2.275 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.053 7.771 0.722 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.207 5.138 -0.854 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.348 6.582 -1.443 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.491 5.027 -1.315 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.218 9.134 1.606 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.272 10.072 2.182 1.00 0.20 C ATOM 1081 C ASN A 73 -4.295 9.363 3.106 1.00 0.17 C ATOM 1082 O ASN A 73 -4.647 8.969 4.217 1.00 0.24 O ATOM 1083 CB ASN A 73 -6.024 11.162 2.942 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.095 12.228 3.495 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.650 12.147 4.640 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.789 13.227 2.683 1.00 1.26 N ATOM 0 H ASN A 73 -6.821 8.669 2.285 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.700 10.527 1.373 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.752 11.628 2.278 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.583 10.710 3.762 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.163 13.967 2.999 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.179 13.257 1.741 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.071 9.185 2.631 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.035 8.544 3.416 1.00 0.09 C ATOM 1095 C LEU A 74 -1.017 9.584 3.914 1.00 0.13 C ATOM 1096 O LEU A 74 -1.314 10.779 3.907 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.383 7.431 2.596 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.327 6.288 2.195 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.102 6.609 0.917 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.544 5.008 2.029 1.00 0.42 C ATOM 0 H LEU A 74 -2.773 9.478 1.701 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.474 8.086 4.302 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.958 7.867 1.692 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.554 7.015 3.169 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.058 6.164 2.994 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.758 5.774 0.670 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.700 7.507 1.070 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.401 6.775 0.099 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.220 4.202 1.745 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.791 5.140 1.253 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.055 4.756 2.970 1.00 0.42 H new ATOM 1112 N SER A 75 0.178 9.157 4.337 1.00 0.15 N ATOM 1113 CA SER A 75 1.080 10.067 5.054 1.00 0.22 C ATOM 1114 C SER A 75 2.546 9.812 4.686 1.00 0.15 C ATOM 1115 O SER A 75 2.873 8.738 4.207 1.00 0.12 O ATOM 1116 CB SER A 75 0.872 9.912 6.568 1.00 0.35 C ATOM 1117 OG SER A 75 1.477 10.975 7.289 1.00 0.98 O ATOM 0 H SER A 75 0.537 8.212 4.201 1.00 0.15 H new ATOM 0 HA SER A 75 0.842 11.089 4.758 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.195 9.883 6.788 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.292 8.962 6.898 1.00 0.35 H new ATOM 0 HG SER A 75 1.325 10.848 8.249 1.00 0.98 H new ATOM 1123 N SER A 76 3.423 10.788 4.906 1.00 0.21 N ATOM 1124 CA SER A 76 4.825 10.677 4.481 1.00 0.22 C ATOM 1125 C SER A 76 5.515 9.424 5.041 1.00 0.18 C ATOM 1126 O SER A 76 6.186 8.695 4.307 1.00 0.23 O ATOM 1127 CB SER A 76 5.604 11.928 4.891 1.00 0.31 C ATOM 1128 OG SER A 76 5.067 13.087 4.275 1.00 1.32 O ATOM 0 H SER A 76 3.193 11.664 5.374 1.00 0.21 H new ATOM 0 HA SER A 76 4.820 10.585 3.395 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.573 12.041 5.975 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.652 11.816 4.612 1.00 0.31 H new ATOM 0 HG SER A 76 5.581 13.874 4.554 1.00 1.32 H new ATOM 1134 N THR A 77 5.302 9.146 6.322 1.00 0.15 N ATOM 1135 CA THR A 77 5.969 8.032 6.988 1.00 0.13 C ATOM 1136 C THR A 77 5.035 6.836 7.053 1.00 0.10 C ATOM 1137 O THR A 77 5.136 5.981 7.927 1.00 0.11 O ATOM 1138 CB THR A 77 6.419 8.424 8.402 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.340 9.067 9.096 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.617 9.352 8.330 1.00 0.21 C ATOM 0 H THR A 77 4.671 9.678 6.922 1.00 0.15 H new ATOM 0 HA THR A 77 6.855 7.769 6.410 1.00 0.13 H new ATOM 0 HB THR A 77 6.705 7.523 8.945 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.632 9.313 9.998 1.00 0.25 H new ATOM 0 HG21 THR A 77 7.928 9.624 9.339 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.438 8.847 7.821 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.347 10.253 7.779 1.00 0.21 H new ATOM 1148 N LEU A 78 4.142 6.809 6.086 1.00 0.08 N ATOM 1149 CA LEU A 78 3.098 5.806 5.952 1.00 0.06 C ATOM 1150 C LEU A 78 3.643 4.388 6.147 1.00 0.05 C ATOM 1151 O LEU A 78 3.201 3.652 7.031 1.00 0.06 O ATOM 1152 CB LEU A 78 2.503 5.992 4.553 1.00 0.06 C ATOM 1153 CG LEU A 78 1.288 5.166 4.161 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.708 3.930 3.399 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.451 4.826 5.376 1.00 0.09 C ATOM 0 H LEU A 78 4.120 7.508 5.344 1.00 0.08 H new ATOM 0 HA LEU A 78 2.337 5.933 6.722 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.237 7.043 4.444 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.291 5.786 3.829 1.00 0.06 H new ATOM 0 HG LEU A 78 0.662 5.762 3.497 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.825 3.352 3.127 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.241 4.224 2.495 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.361 3.322 4.024 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.412 4.235 5.069 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.051 4.252 6.082 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.110 5.745 5.852 1.00 0.09 H new ATOM 1167 N ILE A 79 4.606 4.024 5.323 1.00 0.05 N ATOM 1168 CA ILE A 79 5.173 2.678 5.337 1.00 0.05 C ATOM 1169 C ILE A 79 6.190 2.474 6.454 1.00 0.06 C ATOM 1170 O ILE A 79 6.871 1.449 6.512 1.00 0.07 O ATOM 1171 CB ILE A 79 5.839 2.392 3.993 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.050 3.286 3.785 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.865 2.603 2.856 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.562 3.246 2.372 1.00 0.05 C ATOM 0 H ILE A 79 5.019 4.644 4.627 1.00 0.05 H new ATOM 0 HA ILE A 79 4.350 1.987 5.518 1.00 0.05 H new ATOM 0 HB ILE A 79 6.161 1.351 4.003 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.788 4.312 4.044 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.845 2.979 4.464 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.361 2.394 1.908 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.014 1.932 2.976 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.516 3.636 2.863 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.427 3.903 2.280 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.852 2.226 2.119 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.779 3.580 1.692 1.00 0.05 H new ATOM 1186 N PHE A 80 6.293 3.446 7.333 1.00 0.08 N ATOM 1187 CA PHE A 80 7.157 3.329 8.491 1.00 0.10 C ATOM 1188 C PHE A 80 6.305 3.423 9.739 1.00 0.12 C ATOM 1189 O PHE A 80 6.760 3.167 10.855 1.00 0.19 O ATOM 1190 CB PHE A 80 8.235 4.406 8.456 1.00 0.11 C ATOM 1191 CG PHE A 80 9.116 4.293 7.244 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.439 5.421 6.502 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.641 3.072 6.861 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.270 5.334 5.402 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.466 2.974 5.760 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.707 4.062 4.977 1.00 0.14 C ATOM 0 H PHE A 80 5.788 4.330 7.269 1.00 0.08 H new ATOM 0 HA PHE A 80 7.669 2.367 8.488 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.764 5.389 8.469 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.847 4.334 9.355 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.035 6.380 6.789 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.402 2.186 7.430 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.580 6.225 4.876 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.925 2.027 5.517 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.229 3.952 4.038 1.00 0.14 H new ATOM 1206 N ASP A 81 5.056 3.800 9.516 1.00 0.11 N ATOM 1207 CA ASP A 81 4.027 3.735 10.528 1.00 0.13 C ATOM 1208 C ASP A 81 3.429 2.347 10.475 1.00 0.10 C ATOM 1209 O ASP A 81 3.086 1.740 11.488 1.00 0.12 O ATOM 1210 CB ASP A 81 2.934 4.760 10.238 1.00 0.18 C ATOM 1211 CG ASP A 81 2.598 5.626 11.433 1.00 0.55 C ATOM 1212 OD1 ASP A 81 2.025 5.105 12.413 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.883 6.840 11.390 1.00 0.82 O ATOM 0 H ASP A 81 4.731 4.162 8.619 1.00 0.11 H new ATOM 0 HA ASP A 81 4.450 3.948 11.509 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.252 5.398 9.413 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.034 4.239 9.910 1.00 0.18 H new ATOM 1218 N HIS A 82 3.306 1.870 9.245 1.00 0.06 N ATOM 1219 CA HIS A 82 2.805 0.553 8.953 1.00 0.05 C ATOM 1220 C HIS A 82 3.895 -0.189 8.207 1.00 0.05 C ATOM 1221 O HIS A 82 4.173 0.094 7.046 1.00 0.05 O ATOM 1222 CB HIS A 82 1.524 0.664 8.128 1.00 0.05 C ATOM 1223 CG HIS A 82 0.567 1.654 8.711 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.434 2.982 8.486 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.330 1.344 9.706 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.523 3.449 9.352 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.970 2.437 10.076 1.00 0.11 N flip ATOM 0 H HIS A 82 3.559 2.404 8.413 1.00 0.06 H new ATOM 0 HA HIS A 82 2.554 0.007 9.862 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.774 0.958 7.108 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.044 -0.313 8.070 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.486 0.359 10.120 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.856 4.474 9.429 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.688 2.492 10.798 1.00 0.11 H new ATOM 1236 N PRO A 83 4.525 -1.140 8.888 1.00 0.05 N ATOM 1237 CA PRO A 83 5.821 -1.698 8.491 1.00 0.06 C ATOM 1238 C PRO A 83 5.838 -2.349 7.116 1.00 0.05 C ATOM 1239 O PRO A 83 6.781 -2.163 6.350 1.00 0.06 O ATOM 1240 CB PRO A 83 6.106 -2.746 9.575 1.00 0.08 C ATOM 1241 CG PRO A 83 4.772 -3.055 10.168 1.00 0.09 C ATOM 1242 CD PRO A 83 4.004 -1.768 10.106 1.00 0.06 C ATOM 0 HA PRO A 83 6.566 -0.906 8.411 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.566 -3.638 9.151 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.793 -2.360 10.328 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.266 -3.842 9.609 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.870 -3.406 11.195 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.929 -1.940 10.045 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.178 -1.150 10.987 1.00 0.06 H new ATOM 1250 N THR A 84 4.813 -3.112 6.803 1.00 0.04 N ATOM 1251 CA THR A 84 4.818 -3.907 5.604 1.00 0.04 C ATOM 1252 C THR A 84 3.686 -3.503 4.697 1.00 0.03 C ATOM 1253 O THR A 84 2.724 -2.887 5.141 1.00 0.03 O ATOM 1254 CB THR A 84 4.687 -5.395 5.955 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.472 -5.615 6.683 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.867 -5.860 6.788 1.00 0.07 C ATOM 0 H THR A 84 3.967 -3.196 7.366 1.00 0.04 H new ATOM 0 HA THR A 84 5.763 -3.740 5.087 1.00 0.04 H new ATOM 0 HB THR A 84 4.670 -5.966 5.027 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.533 -6.462 7.172 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.751 -6.918 7.024 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.789 -5.712 6.226 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.909 -5.284 7.713 1.00 0.07 H new ATOM 1264 N PRO A 85 3.787 -3.840 3.406 1.00 0.04 N ATOM 1265 CA PRO A 85 2.692 -3.655 2.459 1.00 0.03 C ATOM 1266 C PRO A 85 1.459 -4.405 2.926 1.00 0.04 C ATOM 1267 O PRO A 85 0.347 -4.164 2.479 1.00 0.04 O ATOM 1268 CB PRO A 85 3.227 -4.252 1.155 1.00 0.04 C ATOM 1269 CG PRO A 85 4.708 -4.278 1.303 1.00 0.05 C ATOM 1270 CD PRO A 85 4.983 -4.413 2.772 1.00 0.04 C ATOM 0 HA PRO A 85 2.396 -2.612 2.351 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.832 -5.255 0.992 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.930 -3.649 0.297 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.139 -5.111 0.749 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.154 -3.366 0.906 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.127 -5.455 3.058 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.886 -3.875 3.061 1.00 0.04 H new ATOM 1278 N HIS A 86 1.688 -5.306 3.851 1.00 0.04 N ATOM 1279 CA HIS A 86 0.625 -6.035 4.506 1.00 0.04 C ATOM 1280 C HIS A 86 -0.067 -5.112 5.495 1.00 0.04 C ATOM 1281 O HIS A 86 -1.285 -4.979 5.496 1.00 0.06 O ATOM 1282 CB HIS A 86 1.232 -7.264 5.191 1.00 0.06 C ATOM 1283 CG HIS A 86 0.499 -7.777 6.400 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.400 -7.266 7.649 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.184 -8.972 6.423 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.327 -8.154 8.400 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.666 -9.175 7.634 1.00 0.16 N flip ATOM 0 H HIS A 86 2.623 -5.557 4.173 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.124 -6.378 3.792 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.293 -8.070 4.459 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.253 -7.023 5.486 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.306 -9.638 5.582 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.580 -8.038 9.443 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.210 -9.986 7.930 1.00 0.16 H new ATOM 1296 N ALA A 87 0.746 -4.437 6.296 1.00 0.03 N ATOM 1297 CA ALA A 87 0.251 -3.535 7.326 1.00 0.03 C ATOM 1298 C ALA A 87 -0.309 -2.282 6.698 1.00 0.03 C ATOM 1299 O ALA A 87 -1.159 -1.597 7.263 1.00 0.06 O ATOM 1300 CB ALA A 87 1.370 -3.168 8.284 1.00 0.04 C ATOM 0 H ALA A 87 1.763 -4.499 6.250 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.540 -4.042 7.878 1.00 0.03 H new ATOM 0 HB1 ALA A 87 0.987 -2.493 9.049 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.755 -4.071 8.757 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.172 -2.676 7.735 1.00 0.04 H new ATOM 1306 N VAL A 88 0.182 -2.004 5.518 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.206 -0.829 4.785 1.00 0.03 C ATOM 1308 C VAL A 88 -1.478 -1.081 4.012 1.00 0.03 C ATOM 1309 O VAL A 88 -2.374 -0.243 3.994 1.00 0.04 O ATOM 1310 CB VAL A 88 0.904 -0.407 3.823 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.409 0.664 2.879 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.132 0.059 4.584 1.00 0.03 C ATOM 0 H VAL A 88 0.865 -2.589 5.037 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.380 -0.026 5.502 1.00 0.03 H new ATOM 0 HB VAL A 88 1.191 -1.275 3.229 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.213 0.952 2.202 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.432 0.280 2.302 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.088 1.534 3.452 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.908 0.354 3.877 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.870 0.911 5.211 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.502 -0.753 5.211 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.563 -2.237 3.384 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.748 -2.582 2.629 1.00 0.04 C ATOM 1324 C ALA A 89 -3.960 -2.629 3.531 1.00 0.04 C ATOM 1325 O ALA A 89 -5.012 -2.129 3.161 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.578 -3.899 1.904 1.00 0.04 C ATOM 0 H ALA A 89 -0.831 -2.947 3.382 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.900 -1.805 1.880 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.487 -4.128 1.347 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.737 -3.829 1.214 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.387 -4.691 2.628 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.817 -3.185 4.733 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.942 -3.222 5.650 1.00 0.05 C ATOM 1334 C GLU A 90 -5.167 -1.837 6.240 1.00 0.05 C ATOM 1335 O GLU A 90 -6.263 -1.496 6.674 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.724 -4.263 6.740 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.395 -4.138 7.447 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.233 -5.173 8.533 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.717 -4.940 9.658 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.600 -6.216 8.278 1.00 0.30 O ATOM 0 H GLU A 90 -2.956 -3.604 5.083 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.837 -3.515 5.102 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.525 -4.179 7.475 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.798 -5.257 6.300 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.588 -4.243 6.722 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.307 -3.141 7.880 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.113 -1.034 6.228 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.214 0.361 6.593 1.00 0.05 C ATOM 1349 C HIS A 91 -5.026 1.116 5.547 1.00 0.05 C ATOM 1350 O HIS A 91 -5.608 2.162 5.826 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.820 0.970 6.743 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.834 2.459 6.810 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.226 3.171 7.922 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.523 3.370 5.869 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.154 4.461 7.661 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.729 4.609 6.422 1.00 0.09 N ATOM 0 H HIS A 91 -3.174 -1.333 5.966 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.726 0.442 7.552 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.354 0.576 7.646 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.201 0.656 5.902 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.176 3.164 4.867 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.401 5.260 8.345 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.578 5.501 5.950 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.051 0.584 4.340 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.809 1.184 3.261 1.00 0.06 C ATOM 1367 C LEU A 92 -7.287 0.876 3.414 1.00 0.08 C ATOM 1368 O LEU A 92 -8.120 1.518 2.793 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.259 0.724 1.907 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.164 1.631 1.328 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.266 2.182 2.424 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.327 0.884 0.312 1.00 0.09 C ATOM 0 H LEU A 92 -4.552 -0.267 4.082 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.701 2.268 3.306 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.860 -0.285 2.014 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.082 0.667 1.194 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.662 2.466 0.834 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.501 2.820 1.981 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.863 2.765 3.125 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.789 1.357 2.952 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.558 1.547 -0.084 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.855 0.026 0.790 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -3.965 0.540 -0.503 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.593 -0.071 4.295 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.979 -0.421 4.618 1.00 0.10 C ATOM 1386 C LEU A 93 -9.511 0.598 5.590 1.00 0.11 C ATOM 1387 O LEU A 93 -10.695 0.921 5.613 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.082 -1.798 5.266 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.915 -3.016 4.357 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.843 -2.790 3.309 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.565 -4.218 5.204 1.00 0.42 C ATOM 0 H LEU A 93 -6.896 -0.616 4.803 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.552 -0.435 3.691 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.329 -1.858 6.052 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.055 -1.870 5.751 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.855 -3.186 3.832 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.754 -3.677 2.683 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.114 -1.935 2.690 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.890 -2.595 3.800 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.444 -5.092 4.564 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.634 -4.028 5.738 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.364 -4.402 5.922 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.593 1.096 6.390 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.879 2.109 7.383 1.00 0.13 C ATOM 1405 C GLU A 94 -9.454 3.352 6.721 1.00 0.14 C ATOM 1406 O GLU A 94 -10.242 4.090 7.314 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.582 2.444 8.103 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.076 1.327 8.997 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.045 0.986 10.105 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.813 0.016 9.943 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.042 1.678 11.141 1.00 0.64 O ATOM 0 H GLU A 94 -7.615 0.805 6.369 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.617 1.739 8.094 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.817 2.681 7.364 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.732 3.340 8.705 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.893 0.438 8.393 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.120 1.619 9.432 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.055 3.560 5.480 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.449 4.720 4.713 1.00 0.14 C ATOM 1420 C GLN A 95 -10.825 4.506 4.082 1.00 0.15 C ATOM 1421 O GLN A 95 -11.520 5.456 3.714 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.405 4.920 3.623 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.990 4.657 4.101 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.491 5.711 5.059 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.860 6.880 4.972 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.669 5.290 5.995 1.00 0.13 N ATOM 0 H GLN A 95 -8.442 2.920 4.974 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.512 5.596 5.359 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.629 4.257 2.787 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.472 5.941 3.247 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.951 3.682 4.588 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.323 4.610 3.240 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.391 4.309 6.026 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.309 5.944 6.690 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.196 3.241 3.979 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.366 2.810 3.238 1.00 0.19 C ATOM 1437 C ILE A 96 -13.675 3.115 3.974 1.00 0.24 C ATOM 1438 O ILE A 96 -13.768 3.001 5.197 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.200 1.310 2.952 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.876 1.123 2.235 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.331 0.726 2.137 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.810 1.776 0.867 1.00 0.19 C ATOM 0 H ILE A 96 -10.684 2.474 4.415 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.436 3.367 2.304 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.219 0.773 3.901 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.078 1.529 2.857 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.683 0.056 2.125 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.150 -0.336 1.972 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.271 0.855 2.674 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.389 1.238 1.176 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.831 1.594 0.424 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.583 1.354 0.225 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.969 2.850 0.968 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.693 3.522 3.202 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.978 4.020 3.713 1.00 0.33 C ATOM 1456 C PRO A 97 -16.943 2.929 4.190 1.00 0.35 C ATOM 1457 O PRO A 97 -17.795 2.460 3.431 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.558 4.715 2.488 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.059 3.892 1.363 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.657 3.543 1.733 1.00 0.28 C ATOM 0 HA PRO A 97 -15.835 4.644 4.595 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.647 4.739 2.517 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.218 5.748 2.413 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.666 2.997 1.229 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.094 4.444 0.424 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.361 2.577 1.324 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.946 4.279 1.358 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.815 2.532 5.444 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.772 1.613 6.046 1.00 0.39 C ATOM 1470 C GLY A 98 -17.527 0.162 5.679 1.00 0.38 C ATOM 1471 O GLY A 98 -17.351 -0.683 6.556 1.00 0.42 O ATOM 0 H GLY A 98 -16.062 2.829 6.065 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.732 1.717 7.130 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.778 1.894 5.736 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.532 -0.117 4.382 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.274 -1.458 3.857 1.00 0.34 C ATOM 1477 C ILE A 99 -15.959 -2.028 4.378 1.00 0.37 C ATOM 1478 O ILE A 99 -15.835 -3.233 4.594 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.216 -1.446 2.316 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.756 -0.072 1.826 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.568 -1.811 1.726 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.964 -0.103 0.544 1.00 0.29 C ATOM 0 H ILE A 99 -17.715 0.580 3.660 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.098 -2.085 4.197 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.496 -2.193 1.982 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.631 0.561 1.683 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.149 0.393 2.603 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.506 -1.797 0.638 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.854 -2.808 2.060 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.316 -1.090 2.056 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.678 0.912 0.268 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.068 -0.707 0.685 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.573 -0.536 -0.249 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.982 -1.155 4.562 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.689 -1.573 5.032 1.00 0.28 C ATOM 1496 C GLY A 100 -13.511 -1.276 6.508 1.00 0.56 C ATOM 1497 O GLY A 100 -13.779 -2.171 7.337 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.157 -0.131 6.850 1.00 1.31 O ATOM 0 H GLY A 100 -15.069 -0.153 4.390 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.565 -2.642 4.858 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.912 -1.065 4.461 1.00 0.28 H new