USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 116:sc= 0.00384 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00941 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 165:sc= 0.988 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.857 USER MOD Single : A 1 MET CE :methyl 177:sc= 0 (180deg=-0.00637) USER MOD Single : A 1 MET N :NH3+ -178:sc= 2.36 (180deg=2.27) USER MOD Single : A 2 GLN : amide:sc=-0.00571 X(o=-0.0057,f=0.048) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.19 (180deg=1.06) USER MOD Single : A 14 THR OG1 : rot -103:sc= 0.0417 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.52 (180deg=-0.655!) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 1.26 (180deg=1.15) USER MOD Single : A 31 GLN : amide:sc= -0.0393 K(o=-0.039,f=-0.96) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc=-0.000474 (180deg=-0.054) USER MOD Single : A 40 GLN : amide:sc= -0.514 K(o=-0.51,f=-2.3!) USER MOD Single : A 41 GLN : amide:sc= 1.23 K(o=1.2,f=-0.71) USER MOD Single : A 48 LYS NZ :NH3+ 150:sc= -0.189 (180deg=-1.05) USER MOD Single : A 49 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.055) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.343 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 78:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0172 X(o=0.017,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.780 -7.038 -4.847 1.00 9.67 N ATOM 2 CA MET A 1 11.698 -7.293 -3.402 1.00 10.38 C ATOM 3 C MET A 1 10.289 -7.608 -2.920 1.00 9.62 C ATOM 4 O MET A 1 9.349 -7.187 -3.654 1.00 9.62 O ATOM 5 CB MET A 1 12.462 -6.237 -2.617 1.00 13.77 C ATOM 6 CG MET A 1 11.793 -4.795 -2.598 1.00 16.29 C ATOM 7 SD MET A 1 10.601 -4.537 -1.244 1.00 17.17 S ATOM 8 CE MET A 1 10.372 -2.766 -1.615 1.00 16.11 C ATOM 0 H1 MET A 1 12.770 -6.864 -5.113 1.00 9.67 H new ATOM 0 H2 MET A 1 11.422 -7.865 -5.366 1.00 9.67 H new ATOM 0 H3 MET A 1 11.206 -6.204 -5.086 1.00 9.67 H new ATOM 0 HA MET A 1 12.218 -8.227 -3.189 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.575 -6.582 -1.589 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.465 -6.150 -3.036 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.579 -4.044 -2.522 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.286 -4.630 -3.549 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.622 -2.348 -0.944 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.317 -2.240 -1.476 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.040 -2.650 -2.647 1.00 16.11 H new ATOM 20 N GLN A 2 10.078 -8.315 -1.761 1.00 9.27 N ATOM 21 CA GLN A 2 8.744 -8.659 -1.215 1.00 9.07 C ATOM 22 C GLN A 2 8.258 -7.790 -0.013 1.00 8.72 C ATOM 23 O GLN A 2 9.030 -7.364 0.834 1.00 8.22 O ATOM 24 CB GLN A 2 8.871 -10.185 -0.875 1.00 14.46 C ATOM 25 CG GLN A 2 7.532 -10.837 -0.681 1.00 17.01 C ATOM 26 CD GLN A 2 7.646 -12.379 -0.426 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.502 -12.826 0.738 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.900 -13.207 -1.444 1.00 19.49 N ATOM 0 H GLN A 2 10.845 -8.659 -1.184 1.00 9.27 H new ATOM 0 HA GLN A 2 7.959 -8.443 -1.940 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.406 -10.691 -1.678 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.466 -10.305 0.030 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.023 -10.369 0.162 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.915 -10.663 -1.563 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.016 -12.836 -2.387 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.978 -14.210 -1.278 1.00 19.49 H new ATOM 37 N ILE A 3 6.918 -7.398 -0.003 1.00 5.87 N ATOM 38 CA ILE A 3 6.377 -6.703 1.140 1.00 5.07 C ATOM 39 C ILE A 3 5.057 -7.258 1.541 1.00 4.01 C ATOM 40 O ILE A 3 4.208 -7.682 0.738 1.00 4.61 O ATOM 41 CB ILE A 3 6.198 -5.166 0.929 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.278 -4.692 -0.207 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.592 -4.480 0.793 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.254 -3.192 -0.418 1.00 10.83 C ATOM 0 H ILE A 3 6.257 -7.565 -0.762 1.00 5.87 H new ATOM 0 HA ILE A 3 7.122 -6.857 1.921 1.00 5.07 H new ATOM 0 HB ILE A 3 5.665 -4.859 1.829 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.592 -5.171 -1.134 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.263 -5.032 -0.001 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.457 -3.408 0.646 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.172 -4.652 1.700 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.122 -4.900 -0.062 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.579 -2.951 -1.239 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.908 -2.702 0.492 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.258 -2.842 -0.659 1.00 10.83 H new ATOM 56 N PHE A 4 4.742 -7.319 2.799 1.00 4.55 N ATOM 57 CA PHE A 4 3.505 -7.784 3.288 1.00 4.68 C ATOM 58 C PHE A 4 2.567 -6.595 3.468 1.00 5.30 C ATOM 59 O PHE A 4 2.915 -5.613 4.106 1.00 5.58 O ATOM 60 CB PHE A 4 3.632 -8.542 4.626 1.00 4.83 C ATOM 61 CG PHE A 4 4.716 -9.627 4.485 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.476 -10.694 3.596 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.015 -9.393 4.994 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.470 -11.685 3.448 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.038 -10.335 4.746 1.00 10.61 C ATOM 66 CZ PHE A 4 6.714 -11.447 3.963 1.00 8.90 C ATOM 0 H PHE A 4 5.381 -7.028 3.539 1.00 4.55 H new ATOM 0 HA PHE A 4 3.110 -8.491 2.558 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.893 -7.851 5.427 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.678 -8.995 4.894 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.552 -10.752 3.040 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.223 -8.502 5.567 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.252 -12.612 2.939 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.032 -10.201 5.146 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.495 -12.163 3.752 1.00 8.90 H new ATOM 76 N VAL A 5 1.362 -6.704 2.996 1.00 4.44 N ATOM 77 CA VAL A 5 0.232 -5.799 3.144 1.00 3.87 C ATOM 78 C VAL A 5 -0.847 -6.465 4.016 1.00 4.93 C ATOM 79 O VAL A 5 -1.584 -7.378 3.612 1.00 6.84 O ATOM 80 CB VAL A 5 -0.260 -5.298 1.880 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.410 -4.385 2.051 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.748 -4.507 1.058 1.00 9.13 C ATOM 0 H VAL A 5 1.105 -7.515 2.433 1.00 4.44 H new ATOM 0 HA VAL A 5 0.568 -4.901 3.663 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.521 -6.218 1.357 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.745 -4.035 1.075 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.225 -4.914 2.545 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.110 -3.532 2.659 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.281 -4.176 0.130 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.080 -3.639 1.627 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.606 -5.139 0.828 1.00 9.13 H new ATOM 92 N LYS A 6 -0.973 -5.849 5.205 1.00 6.04 N ATOM 93 CA LYS A 6 -1.984 -6.278 6.178 1.00 6.12 C ATOM 94 C LYS A 6 -3.365 -5.659 6.184 1.00 6.57 C ATOM 95 O LYS A 6 -3.477 -4.466 6.171 1.00 5.76 O ATOM 96 CB LYS A 6 -1.460 -5.999 7.597 1.00 7.45 C ATOM 97 CG LYS A 6 -0.280 -6.822 7.992 1.00 11.12 C ATOM 98 CD LYS A 6 -0.569 -8.247 8.441 1.00 14.54 C ATOM 99 CE LYS A 6 0.620 -9.002 9.118 1.00 18.84 C ATOM 100 NZ LYS A 6 0.250 -10.403 9.299 1.00 20.55 N ATOM 0 H LYS A 6 -0.396 -5.065 5.509 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.122 -7.314 5.869 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.194 -4.945 7.672 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.266 -6.176 8.310 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.407 -6.863 7.146 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.240 -6.308 8.800 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.405 -8.225 9.140 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.893 -8.822 7.574 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.515 -8.925 8.501 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.856 -8.547 10.080 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.101 -10.963 9.507 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.420 -10.486 10.090 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.195 -10.760 8.429 1.00 20.55 H new ATOM 114 N THR A 7 -4.439 -6.466 6.118 1.00 7.41 N ATOM 115 CA THR A 7 -5.817 -5.979 6.161 1.00 7.48 C ATOM 116 C THR A 7 -6.293 -5.816 7.629 1.00 8.75 C ATOM 117 O THR A 7 -5.641 -6.175 8.634 1.00 8.58 O ATOM 118 CB THR A 7 -6.850 -6.847 5.354 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.442 -7.923 6.116 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.150 -7.368 4.110 1.00 9.17 C ATOM 0 H THR A 7 -4.368 -7.480 6.033 1.00 7.41 H new ATOM 0 HA THR A 7 -5.791 -5.011 5.661 1.00 7.48 H new ATOM 0 HB THR A 7 -7.694 -6.209 5.090 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.405 -7.768 6.207 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.844 -7.975 3.529 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.809 -6.528 3.505 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.293 -7.976 4.402 1.00 9.17 H new ATOM 128 N LEU A 8 -7.481 -5.183 7.816 1.00 9.84 N ATOM 129 CA LEU A 8 -7.987 -4.932 9.141 1.00 14.15 C ATOM 130 C LEU A 8 -8.530 -6.112 9.822 1.00 17.37 C ATOM 131 O LEU A 8 -8.443 -6.203 11.083 1.00 17.01 O ATOM 132 CB LEU A 8 -9.089 -3.812 8.945 1.00 16.63 C ATOM 133 CG LEU A 8 -8.608 -2.437 8.527 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.698 -1.552 7.871 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.957 -1.679 9.694 1.00 18.59 C ATOM 0 H LEU A 8 -8.080 -4.851 7.060 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.175 -4.624 9.799 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.800 -4.164 8.197 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.637 -3.709 9.882 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.859 -2.634 7.760 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.270 -0.586 7.602 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.075 -2.044 6.974 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.517 -1.403 8.574 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.626 -0.698 9.352 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.682 -1.557 10.498 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.100 -2.243 10.061 1.00 18.59 H new ATOM 147 N THR A 9 -9.074 -7.065 9.051 1.00 18.33 N ATOM 148 CA THR A 9 -9.555 -8.343 9.620 1.00 19.24 C ATOM 149 C THR A 9 -8.378 -9.336 9.690 1.00 19.48 C ATOM 150 O THR A 9 -8.583 -10.526 9.959 1.00 23.14 O ATOM 151 CB THR A 9 -10.582 -8.910 8.634 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.120 -9.005 7.276 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.724 -7.927 8.598 1.00 19.70 C ATOM 0 H THR A 9 -9.193 -6.982 8.041 1.00 18.33 H new ATOM 0 HA THR A 9 -9.978 -8.191 10.613 1.00 19.24 H new ATOM 0 HB THR A 9 -10.828 -9.915 8.976 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.832 -9.376 6.714 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.489 -8.283 7.907 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.153 -7.830 9.596 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.358 -6.956 8.265 1.00 19.70 H new ATOM 161 N GLY A 10 -7.164 -8.852 9.432 1.00 19.43 N ATOM 162 CA GLY A 10 -5.943 -9.525 9.735 1.00 18.74 C ATOM 163 C GLY A 10 -5.495 -10.505 8.651 1.00 17.62 C ATOM 164 O GLY A 10 -4.566 -11.277 8.837 1.00 19.74 O ATOM 0 H GLY A 10 -7.020 -7.945 8.989 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.159 -8.784 9.889 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.060 -10.065 10.675 1.00 18.74 H new ATOM 168 N LYS A 11 -6.177 -10.477 7.457 1.00 13.56 N ATOM 169 CA LYS A 11 -5.638 -11.157 6.314 1.00 11.91 C ATOM 170 C LYS A 11 -4.272 -10.463 5.819 1.00 10.18 C ATOM 171 O LYS A 11 -3.991 -9.289 6.066 1.00 9.10 O ATOM 172 CB LYS A 11 -6.610 -11.177 5.166 1.00 13.43 C ATOM 173 CG LYS A 11 -6.263 -11.812 3.810 1.00 16.69 C ATOM 174 CD LYS A 11 -7.446 -11.901 2.847 1.00 17.92 C ATOM 175 CE LYS A 11 -7.878 -10.534 2.247 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.083 -10.738 1.419 1.00 21.93 N ATOM 0 H LYS A 11 -7.065 -9.999 7.302 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.439 -12.181 6.629 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.509 -11.677 5.525 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.881 -10.140 4.966 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.468 -11.232 3.341 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.869 -12.814 3.979 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.188 -12.578 2.033 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.295 -12.341 3.370 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.084 -9.820 3.044 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.072 -10.115 1.644 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.362 -9.835 0.984 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.878 -11.433 0.673 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.859 -11.089 2.016 1.00 21.93 H new ATOM 190 N THR A 12 -3.315 -11.228 5.245 1.00 9.63 N ATOM 191 CA THR A 12 -1.994 -10.721 4.836 1.00 9.85 C ATOM 192 C THR A 12 -1.883 -10.958 3.393 1.00 11.66 C ATOM 193 O THR A 12 -2.074 -12.114 2.964 1.00 12.33 O ATOM 194 CB THR A 12 -0.839 -11.416 5.514 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.986 -11.442 6.904 1.00 10.91 O ATOM 196 CG2 THR A 12 0.492 -10.664 5.262 1.00 9.63 C ATOM 0 H THR A 12 -3.443 -12.222 5.053 1.00 9.63 H new ATOM 0 HA THR A 12 -1.933 -9.669 5.116 1.00 9.85 H new ATOM 0 HB THR A 12 -0.826 -12.424 5.099 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.551 -12.243 7.264 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.306 -11.188 5.763 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.690 -10.624 4.191 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.417 -9.650 5.655 1.00 9.63 H new ATOM 204 N ILE A 13 -1.622 -9.959 2.600 1.00 10.42 N ATOM 205 CA ILE A 13 -1.532 -10.006 1.171 1.00 11.84 C ATOM 206 C ILE A 13 -0.058 -9.765 0.812 1.00 10.55 C ATOM 207 O ILE A 13 0.534 -8.749 1.337 1.00 11.92 O ATOM 208 CB ILE A 13 -2.406 -8.881 0.497 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.807 -8.824 1.076 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.428 -9.221 -1.013 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.699 -7.612 0.596 1.00 16.46 C ATOM 0 H ILE A 13 -1.454 -9.021 2.964 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.897 -10.969 0.813 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.983 -7.893 0.680 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.322 -9.751 0.825 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.730 -8.786 2.163 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.021 -8.477 -1.545 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.410 -9.219 -1.401 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.869 -10.207 -1.158 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.678 -7.670 1.071 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.217 -6.674 0.872 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.818 -7.654 -0.487 1.00 16.46 H new ATOM 223 N THR A 14 0.606 -10.731 0.098 1.00 9.39 N ATOM 224 CA THR A 14 2.101 -10.683 -0.043 1.00 9.63 C ATOM 225 C THR A 14 2.494 -10.211 -1.459 1.00 11.20 C ATOM 226 O THR A 14 1.980 -10.814 -2.446 1.00 11.63 O ATOM 227 CB THR A 14 2.773 -12.027 0.187 1.00 10.38 C ATOM 228 OG1 THR A 14 2.410 -12.491 1.453 1.00 16.30 O ATOM 229 CG2 THR A 14 4.341 -11.965 0.134 1.00 11.66 C ATOM 0 H THR A 14 0.155 -11.518 -0.369 1.00 9.39 H new ATOM 0 HA THR A 14 2.441 -9.987 0.724 1.00 9.63 H new ATOM 0 HB THR A 14 2.443 -12.685 -0.616 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.151 -12.350 2.078 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.751 -12.960 0.307 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.658 -11.607 -0.846 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.704 -11.285 0.904 1.00 11.66 H new ATOM 237 N LEU A 15 3.337 -9.151 -1.606 1.00 8.29 N ATOM 238 CA LEU A 15 3.499 -8.413 -2.872 1.00 9.03 C ATOM 239 C LEU A 15 4.956 -8.429 -3.301 1.00 8.59 C ATOM 240 O LEU A 15 5.804 -8.153 -2.532 1.00 7.79 O ATOM 241 CB LEU A 15 3.103 -6.912 -2.832 1.00 11.08 C ATOM 242 CG LEU A 15 1.587 -6.737 -2.507 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.266 -5.317 -2.840 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.665 -7.757 -3.183 1.00 15.27 C ATOM 0 H LEU A 15 3.917 -8.792 -0.848 1.00 8.29 H new ATOM 0 HA LEU A 15 2.825 -8.930 -3.555 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.701 -6.395 -2.081 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.328 -6.448 -3.792 1.00 11.08 H new ATOM 0 HG LEU A 15 1.400 -6.946 -1.454 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.213 -5.124 -2.635 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.881 -4.653 -2.233 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.469 -5.136 -3.895 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.368 -7.558 -2.899 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.766 -7.677 -4.265 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.941 -8.763 -2.866 1.00 15.27 H new ATOM 256 N GLU A 16 5.207 -8.711 -4.619 1.00 11.04 N ATOM 257 CA GLU A 16 6.496 -8.566 -5.210 1.00 11.50 C ATOM 258 C GLU A 16 6.489 -7.179 -5.870 1.00 10.13 C ATOM 259 O GLU A 16 5.629 -6.848 -6.634 1.00 9.83 O ATOM 260 CB GLU A 16 6.830 -9.731 -6.218 1.00 17.22 C ATOM 261 CG GLU A 16 8.121 -9.500 -7.024 1.00 23.33 C ATOM 262 CD GLU A 16 9.398 -9.495 -6.120 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.656 -10.529 -5.419 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.228 -8.555 -6.292 1.00 28.90 O ATOM 0 H GLU A 16 4.492 -9.043 -5.267 1.00 11.04 H new ATOM 0 HA GLU A 16 7.289 -8.637 -4.465 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.921 -10.665 -5.663 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.997 -9.851 -6.910 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.218 -10.279 -7.780 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.050 -8.550 -7.553 1.00 23.33 H new ATOM 271 N VAL A 17 7.545 -6.305 -5.563 1.00 8.99 N ATOM 272 CA VAL A 17 7.553 -4.875 -5.873 1.00 8.85 C ATOM 273 C VAL A 17 9.051 -4.455 -6.016 1.00 8.04 C ATOM 274 O VAL A 17 9.897 -5.278 -5.597 1.00 8.99 O ATOM 275 CB VAL A 17 6.881 -4.035 -4.798 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.312 -4.006 -4.799 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.393 -4.427 -3.398 1.00 10.54 C ATOM 0 H VAL A 17 8.395 -6.617 -5.093 1.00 8.99 H new ATOM 0 HA VAL A 17 6.987 -4.702 -6.788 1.00 8.85 H new ATOM 0 HB VAL A 17 7.173 -3.017 -5.057 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.959 -3.373 -3.985 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.956 -3.607 -5.749 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.929 -5.018 -4.664 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.899 -3.813 -2.645 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.173 -5.478 -3.211 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.470 -4.267 -3.347 1.00 10.54 H new ATOM 287 N GLU A 18 9.352 -3.192 -6.402 1.00 7.29 N ATOM 288 CA GLU A 18 10.661 -2.667 -6.211 1.00 7.08 C ATOM 289 C GLU A 18 10.520 -1.309 -5.568 1.00 6.45 C ATOM 290 O GLU A 18 9.420 -0.800 -5.584 1.00 5.28 O ATOM 291 CB GLU A 18 11.423 -2.638 -7.556 1.00 10.28 C ATOM 292 CG GLU A 18 11.622 -3.964 -8.348 1.00 12.65 C ATOM 293 CD GLU A 18 12.366 -5.031 -7.621 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.931 -4.722 -6.494 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.479 -6.180 -8.140 1.00 18.17 O ATOM 0 H GLU A 18 8.692 -2.550 -6.840 1.00 7.29 H new ATOM 0 HA GLU A 18 11.256 -3.296 -5.549 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.903 -1.940 -8.212 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.411 -2.220 -7.364 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.643 -4.352 -8.628 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.152 -3.740 -9.274 1.00 12.65 H new ATOM 302 N PRO A 19 11.543 -0.691 -4.990 1.00 7.24 N ATOM 303 CA PRO A 19 11.315 0.502 -4.192 1.00 7.07 C ATOM 304 C PRO A 19 10.903 1.707 -5.019 1.00 6.65 C ATOM 305 O PRO A 19 10.342 2.696 -4.510 1.00 6.37 O ATOM 306 CB PRO A 19 12.675 0.806 -3.486 1.00 7.61 C ATOM 307 CG PRO A 19 13.321 -0.592 -3.489 1.00 8.16 C ATOM 308 CD PRO A 19 12.817 -1.310 -4.701 1.00 7.49 C ATOM 0 HA PRO A 19 10.496 0.321 -3.496 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.270 1.537 -4.033 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.539 1.196 -2.477 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.408 -0.513 -3.513 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.061 -1.138 -2.582 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.507 -1.206 -5.538 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.705 -2.377 -4.511 1.00 7.49 H new ATOM 316 N SER A 20 11.235 1.743 -6.314 1.00 6.80 N ATOM 317 CA SER A 20 10.915 2.890 -7.176 1.00 6.28 C ATOM 318 C SER A 20 9.421 2.929 -7.575 1.00 8.45 C ATOM 319 O SER A 20 8.987 3.893 -8.182 1.00 7.26 O ATOM 320 CB SER A 20 11.703 2.665 -8.486 1.00 8.57 C ATOM 321 OG SER A 20 11.753 1.363 -8.991 1.00 11.13 O ATOM 0 H SER A 20 11.727 0.988 -6.792 1.00 6.80 H new ATOM 0 HA SER A 20 11.158 3.810 -6.645 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.271 3.307 -9.253 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.727 3.004 -8.326 1.00 8.57 H new ATOM 0 HG SER A 20 12.277 1.353 -9.819 1.00 11.13 H new ATOM 327 N ASP A 21 8.667 1.816 -7.293 1.00 7.50 N ATOM 328 CA ASP A 21 7.261 1.784 -7.386 1.00 7.70 C ATOM 329 C ASP A 21 6.577 2.860 -6.543 1.00 7.08 C ATOM 330 O ASP A 21 7.010 3.159 -5.437 1.00 8.11 O ATOM 331 CB ASP A 21 6.759 0.338 -7.013 1.00 11.00 C ATOM 332 CG ASP A 21 7.153 -0.536 -8.134 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.935 -0.173 -9.348 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.662 -1.704 -7.883 1.00 18.03 O ATOM 0 H ASP A 21 9.075 0.930 -6.995 1.00 7.50 H new ATOM 0 HA ASP A 21 6.982 2.014 -8.414 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.207 -0.001 -6.079 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.678 0.326 -6.871 1.00 11.00 H new ATOM 339 N THR A 22 5.545 3.540 -7.054 1.00 5.37 N ATOM 340 CA THR A 22 4.831 4.571 -6.280 1.00 6.01 C ATOM 341 C THR A 22 3.780 3.960 -5.341 1.00 8.01 C ATOM 342 O THR A 22 3.416 2.769 -5.396 1.00 8.11 O ATOM 343 CB THR A 22 4.127 5.658 -7.075 1.00 8.92 C ATOM 344 OG1 THR A 22 3.251 5.109 -8.074 1.00 10.22 O ATOM 345 CG2 THR A 22 5.239 6.499 -7.727 1.00 9.65 C ATOM 0 H THR A 22 5.183 3.398 -7.997 1.00 5.37 H new ATOM 0 HA THR A 22 5.651 5.044 -5.739 1.00 6.01 H new ATOM 0 HB THR A 22 3.496 6.261 -6.423 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.815 5.838 -8.563 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.792 7.301 -8.315 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.873 6.928 -6.951 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.841 5.865 -8.377 1.00 9.65 H new ATOM 353 N ILE A 23 3.311 4.747 -4.387 1.00 8.32 N ATOM 354 CA ILE A 23 2.276 4.375 -3.482 1.00 9.92 C ATOM 355 C ILE A 23 1.005 4.109 -4.231 1.00 10.01 C ATOM 356 O ILE A 23 0.208 3.250 -3.815 1.00 8.71 O ATOM 357 CB ILE A 23 2.137 5.476 -2.440 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.431 5.734 -1.668 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.026 5.143 -1.496 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.994 4.582 -0.867 1.00 12.30 C ATOM 0 H ILE A 23 3.663 5.691 -4.229 1.00 8.32 H new ATOM 0 HA ILE A 23 2.520 3.447 -2.964 1.00 9.92 H new ATOM 0 HB ILE A 23 1.906 6.397 -2.975 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.192 6.055 -2.380 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.259 6.568 -0.987 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.931 5.934 -0.752 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.092 5.052 -2.051 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.244 4.199 -0.996 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.911 4.899 -0.369 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.265 4.268 -0.120 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.213 3.748 -1.534 1.00 12.30 H new ATOM 372 N GLU A 24 0.678 4.750 -5.348 1.00 9.54 N ATOM 373 CA GLU A 24 -0.426 4.275 -6.203 1.00 11.81 C ATOM 374 C GLU A 24 -0.242 2.926 -6.858 1.00 11.14 C ATOM 375 O GLU A 24 -1.144 2.107 -6.985 1.00 10.62 O ATOM 376 CB GLU A 24 -0.796 5.272 -7.346 1.00 19.24 C ATOM 377 CG GLU A 24 -2.233 5.109 -7.780 1.00 27.76 C ATOM 378 CD GLU A 24 -2.430 5.973 -8.953 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.767 7.165 -8.791 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.222 5.466 -10.082 1.00 36.51 O ATOM 0 H GLU A 24 1.149 5.589 -5.687 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.224 4.190 -5.465 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.632 6.294 -7.006 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.137 5.110 -8.199 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.445 4.069 -8.028 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.913 5.390 -6.976 1.00 27.76 H new ATOM 387 N ASN A 25 1.013 2.653 -7.298 1.00 9.43 N ATOM 388 CA ASN A 25 1.428 1.447 -7.996 1.00 10.96 C ATOM 389 C ASN A 25 1.320 0.163 -7.158 1.00 9.68 C ATOM 390 O ASN A 25 0.974 -0.907 -7.647 1.00 9.33 O ATOM 391 CB ASN A 25 2.946 1.600 -8.489 1.00 16.78 C ATOM 392 CG ASN A 25 3.317 0.629 -9.592 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.652 -0.535 -9.282 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.093 1.072 -10.853 1.00 24.70 N ATOM 0 H ASN A 25 1.784 3.307 -7.161 1.00 9.43 H new ATOM 0 HA ASN A 25 0.738 1.343 -8.834 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.105 2.619 -8.842 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.614 1.448 -7.641 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.195 0.435 -11.643 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.822 2.042 -11.012 1.00 24.70 H new ATOM 401 N VAL A 26 1.501 0.249 -5.859 1.00 6.52 N ATOM 402 CA VAL A 26 1.078 -0.783 -4.870 1.00 5.53 C ATOM 403 C VAL A 26 -0.475 -1.006 -4.786 1.00 4.42 C ATOM 404 O VAL A 26 -1.051 -2.080 -4.725 1.00 3.40 O ATOM 405 CB VAL A 26 1.763 -0.375 -3.515 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.482 -1.302 -2.407 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.223 -0.458 -3.738 1.00 8.12 C ATOM 0 H VAL A 26 1.957 1.051 -5.424 1.00 6.52 H new ATOM 0 HA VAL A 26 1.407 -1.775 -5.179 1.00 5.53 H new ATOM 0 HB VAL A 26 1.387 0.612 -3.244 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.988 -0.956 -1.506 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.407 -1.340 -2.228 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.842 -2.298 -2.665 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.747 -0.183 -2.823 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.491 -1.477 -4.017 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.508 0.225 -4.538 1.00 8.12 H new ATOM 417 N LYS A 27 -1.216 0.085 -4.735 1.00 2.64 N ATOM 418 CA LYS A 27 -2.699 0.067 -4.697 1.00 4.14 C ATOM 419 C LYS A 27 -3.302 -0.541 -5.973 1.00 5.58 C ATOM 420 O LYS A 27 -4.354 -1.186 -5.982 1.00 4.11 O ATOM 421 CB LYS A 27 -3.360 1.375 -4.439 1.00 3.97 C ATOM 422 CG LYS A 27 -2.965 2.099 -3.151 1.00 7.45 C ATOM 423 CD LYS A 27 -3.365 3.564 -3.132 1.00 9.02 C ATOM 424 CE LYS A 27 -2.897 4.212 -1.812 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.523 5.466 -1.624 1.00 15.47 N ATOM 0 H LYS A 27 -0.820 1.025 -4.718 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.906 -0.562 -3.831 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.148 2.036 -5.280 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.438 1.215 -4.423 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.427 1.593 -2.303 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.886 2.024 -3.018 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.921 4.084 -3.981 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.446 3.657 -3.231 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.130 3.554 -0.975 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.814 4.338 -1.826 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.855 6.123 -1.173 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.817 5.849 -2.545 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.358 5.349 -1.015 1.00 15.47 H new ATOM 439 N ALA A 28 -2.645 -0.325 -7.171 1.00 6.61 N ATOM 440 CA ALA A 28 -2.866 -1.021 -8.406 1.00 7.74 C ATOM 441 C ALA A 28 -2.699 -2.573 -8.320 1.00 9.17 C ATOM 442 O ALA A 28 -3.430 -3.350 -8.876 1.00 11.45 O ATOM 443 CB ALA A 28 -2.027 -0.496 -9.514 1.00 7.68 C ATOM 0 H ALA A 28 -1.918 0.385 -7.257 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.916 -0.825 -8.622 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.234 -1.058 -10.425 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.257 0.557 -9.677 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.974 -0.601 -9.254 1.00 7.68 H new ATOM 449 N LYS A 29 -1.685 -2.937 -7.604 1.00 8.96 N ATOM 450 CA LYS A 29 -1.265 -4.277 -7.337 1.00 7.90 C ATOM 451 C LYS A 29 -2.174 -4.992 -6.331 1.00 6.92 C ATOM 452 O LYS A 29 -2.534 -6.148 -6.431 1.00 6.87 O ATOM 453 CB LYS A 29 0.210 -4.333 -6.830 1.00 10.28 C ATOM 454 CG LYS A 29 0.951 -5.690 -6.701 1.00 14.94 C ATOM 455 CD LYS A 29 2.438 -5.603 -6.881 1.00 19.69 C ATOM 456 CE LYS A 29 2.806 -5.685 -8.324 1.00 22.63 C ATOM 457 NZ LYS A 29 4.263 -5.552 -8.542 1.00 24.98 N ATOM 0 H LYS A 29 -1.080 -2.250 -7.154 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.335 -4.800 -8.291 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.802 -3.706 -7.496 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.230 -3.862 -5.847 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.740 -6.113 -5.719 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.548 -6.382 -7.440 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.805 -4.667 -6.461 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.923 -6.410 -6.332 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.466 -6.638 -8.729 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.286 -4.901 -8.874 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.489 -5.783 -9.531 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.557 -4.575 -8.339 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.770 -6.204 -7.910 1.00 24.98 H new ATOM 471 N ILE A 30 -2.755 -4.272 -5.314 1.00 4.57 N ATOM 472 CA ILE A 30 -3.763 -4.938 -4.479 1.00 5.58 C ATOM 473 C ILE A 30 -5.006 -5.069 -5.283 1.00 7.26 C ATOM 474 O ILE A 30 -5.674 -6.048 -5.270 1.00 9.46 O ATOM 475 CB ILE A 30 -3.945 -4.207 -3.174 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.630 -4.162 -2.261 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.147 -4.823 -2.390 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.310 -5.476 -1.624 1.00 2.00 C ATOM 0 H ILE A 30 -2.549 -3.301 -5.079 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.444 -5.940 -4.192 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.155 -3.167 -3.426 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.783 -3.845 -2.870 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.762 -3.411 -1.482 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.276 -4.292 -1.447 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.055 -4.731 -2.986 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.949 -5.876 -2.190 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.408 -5.377 -1.019 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.141 -5.785 -0.989 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.147 -6.226 -2.398 1.00 2.00 H new ATOM 490 N GLN A 31 -5.403 -4.005 -6.047 1.00 7.06 N ATOM 491 CA GLN A 31 -6.574 -3.960 -6.951 1.00 8.67 C ATOM 492 C GLN A 31 -6.603 -5.142 -7.933 1.00 10.90 C ATOM 493 O GLN A 31 -7.631 -5.725 -8.095 1.00 9.63 O ATOM 494 CB GLN A 31 -6.661 -2.677 -7.899 1.00 9.12 C ATOM 495 CG GLN A 31 -7.872 -2.603 -8.870 1.00 10.76 C ATOM 496 CD GLN A 31 -7.671 -1.534 -9.930 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.567 -1.087 -10.263 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.823 -1.117 -10.402 1.00 14.76 N ATOM 0 H GLN A 31 -4.888 -3.125 -6.042 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.398 -3.964 -6.238 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.677 -1.789 -7.267 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.747 -2.630 -8.492 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.014 -3.571 -9.350 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.780 -2.391 -8.305 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.692 -1.540 -10.074 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.849 -0.370 -11.097 1.00 14.76 H new ATOM 507 N ASP A 32 -5.434 -5.548 -8.491 1.00 10.93 N ATOM 508 CA ASP A 32 -5.223 -6.787 -9.228 1.00 14.01 C ATOM 509 C ASP A 32 -5.681 -8.115 -8.536 1.00 14.04 C ATOM 510 O ASP A 32 -6.148 -9.082 -9.151 1.00 13.39 O ATOM 511 CB ASP A 32 -3.739 -6.795 -9.766 1.00 18.01 C ATOM 512 CG ASP A 32 -3.444 -7.938 -10.718 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.006 -7.972 -11.833 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.554 -8.741 -10.326 1.00 25.17 O ATOM 0 H ASP A 32 -4.586 -4.985 -8.428 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.918 -6.783 -10.067 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.540 -5.851 -10.273 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.055 -6.853 -8.919 1.00 18.01 H new ATOM 519 N LYS A 33 -5.541 -8.112 -7.220 1.00 14.22 N ATOM 520 CA LYS A 33 -5.821 -9.314 -6.437 1.00 14.00 C ATOM 521 C LYS A 33 -7.190 -9.221 -5.773 1.00 12.37 C ATOM 522 O LYS A 33 -7.989 -10.145 -5.937 1.00 12.17 O ATOM 523 CB LYS A 33 -4.773 -9.467 -5.386 1.00 18.62 C ATOM 524 CG LYS A 33 -3.344 -9.606 -6.036 1.00 24.00 C ATOM 525 CD LYS A 33 -2.297 -9.762 -4.963 1.00 27.61 C ATOM 526 CE LYS A 33 -0.885 -9.915 -5.496 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.719 -11.065 -6.354 1.00 30.06 N ATOM 0 H LYS A 33 -5.240 -7.305 -6.674 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.816 -10.176 -7.104 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.792 -8.605 -4.719 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.988 -10.345 -4.777 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.322 -10.467 -6.703 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.125 -8.727 -6.643 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.334 -8.894 -4.305 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.541 -10.633 -4.355 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.614 -9.016 -6.049 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.194 -9.994 -4.657 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.288 -11.181 -6.588 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.061 -11.916 -5.864 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.264 -10.927 -7.229 1.00 30.06 H new ATOM 541 N GLU A 34 -7.530 -8.116 -5.121 1.00 10.11 N ATOM 542 CA GLU A 34 -8.819 -7.948 -4.382 1.00 10.07 C ATOM 543 C GLU A 34 -9.913 -7.145 -5.102 1.00 9.32 C ATOM 544 O GLU A 34 -11.076 -7.282 -4.767 1.00 11.61 O ATOM 545 CB GLU A 34 -8.534 -7.289 -3.067 1.00 14.77 C ATOM 546 CG GLU A 34 -7.627 -8.182 -2.105 1.00 18.75 C ATOM 547 CD GLU A 34 -8.470 -9.228 -1.382 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.343 -8.992 -0.541 1.00 25.19 O ATOM 549 OE2 GLU A 34 -8.183 -10.438 -1.633 1.00 21.95 O ATOM 0 H GLU A 34 -6.929 -7.293 -5.077 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.222 -8.956 -4.281 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.036 -6.336 -3.245 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.476 -7.068 -2.566 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.848 -8.675 -2.687 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.126 -7.545 -1.376 1.00 18.75 H new ATOM 556 N GLY A 35 -9.668 -6.400 -6.188 1.00 7.22 N ATOM 557 CA GLY A 35 -10.659 -5.670 -6.974 1.00 6.29 C ATOM 558 C GLY A 35 -10.837 -4.218 -6.526 1.00 6.93 C ATOM 559 O GLY A 35 -11.619 -3.430 -7.127 1.00 7.41 O ATOM 0 H GLY A 35 -8.724 -6.288 -6.557 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.364 -5.686 -8.023 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.618 -6.184 -6.905 1.00 6.29 H new ATOM 563 N ILE A 36 -10.319 -3.747 -5.416 1.00 5.86 N ATOM 564 CA ILE A 36 -10.582 -2.527 -4.707 1.00 6.07 C ATOM 565 C ILE A 36 -10.046 -1.336 -5.487 1.00 6.36 C ATOM 566 O ILE A 36 -8.862 -1.442 -5.818 1.00 6.18 O ATOM 567 CB ILE A 36 -9.987 -2.438 -3.233 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.269 -3.803 -2.517 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.567 -1.242 -2.487 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.305 -4.153 -1.385 1.00 9.49 C ATOM 0 H ILE A 36 -9.607 -4.290 -4.928 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.668 -2.514 -4.610 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.910 -2.274 -3.257 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.283 -3.783 -2.117 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.236 -4.599 -3.261 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.146 -1.201 -1.482 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.320 -0.325 -3.022 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.650 -1.344 -2.423 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.584 -5.115 -0.954 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.290 -4.212 -1.777 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.353 -3.383 -0.615 1.00 9.49 H new ATOM 582 N PRO A 37 -10.809 -0.325 -5.806 1.00 8.65 N ATOM 583 CA PRO A 37 -10.246 0.867 -6.453 1.00 9.18 C ATOM 584 C PRO A 37 -8.971 1.523 -5.818 1.00 9.85 C ATOM 585 O PRO A 37 -9.069 1.843 -4.619 1.00 8.51 O ATOM 586 CB PRO A 37 -11.450 1.818 -6.400 1.00 11.42 C ATOM 587 CG PRO A 37 -12.707 1.009 -6.346 1.00 9.27 C ATOM 588 CD PRO A 37 -12.264 -0.315 -5.652 1.00 8.33 C ATOM 0 HA PRO A 37 -9.850 0.614 -7.436 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.381 2.465 -5.525 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.457 2.466 -7.276 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.486 1.517 -5.778 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.108 0.824 -7.343 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.554 -0.332 -4.602 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.721 -1.185 -6.123 1.00 8.33 H new ATOM 596 N PRO A 38 -7.857 1.842 -6.439 1.00 8.71 N ATOM 597 CA PRO A 38 -6.802 2.603 -5.737 1.00 9.08 C ATOM 598 C PRO A 38 -7.157 3.937 -5.197 1.00 9.28 C ATOM 599 O PRO A 38 -6.579 4.377 -4.243 1.00 6.50 O ATOM 600 CB PRO A 38 -5.803 2.701 -6.940 1.00 10.31 C ATOM 601 CG PRO A 38 -5.901 1.398 -7.694 1.00 10.81 C ATOM 602 CD PRO A 38 -7.425 1.191 -7.651 1.00 12.00 C ATOM 0 HA PRO A 38 -6.470 2.132 -4.812 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.057 3.542 -7.586 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.786 2.867 -6.585 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.517 1.473 -8.711 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.355 0.590 -7.207 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.907 1.627 -8.526 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.679 0.131 -7.642 1.00 12.00 H new ATOM 610 N ASP A 39 -8.192 4.583 -5.868 1.00 11.20 N ATOM 611 CA ASP A 39 -8.736 5.854 -5.398 1.00 14.96 C ATOM 612 C ASP A 39 -9.357 5.722 -4.040 1.00 13.99 C ATOM 613 O ASP A 39 -9.460 6.679 -3.297 1.00 13.75 O ATOM 614 CB ASP A 39 -9.757 6.466 -6.378 1.00 24.16 C ATOM 615 CG ASP A 39 -9.116 7.054 -7.620 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.456 6.238 -8.328 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.140 8.252 -7.786 1.00 34.22 O ATOM 0 H ASP A 39 -8.633 4.224 -6.715 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.885 6.533 -5.336 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.471 5.698 -6.675 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.321 7.245 -5.865 1.00 24.16 H new ATOM 622 N GLN A 40 -9.867 4.501 -3.659 1.00 11.60 N ATOM 623 CA GLN A 40 -10.526 4.265 -2.425 1.00 10.76 C ATOM 624 C GLN A 40 -9.678 3.576 -1.434 1.00 8.01 C ATOM 625 O GLN A 40 -10.113 3.306 -0.306 1.00 8.96 O ATOM 626 CB GLN A 40 -11.752 3.345 -2.711 1.00 11.14 C ATOM 627 CG GLN A 40 -12.803 4.089 -3.561 1.00 14.85 C ATOM 628 CD GLN A 40 -13.983 3.103 -3.727 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.929 1.947 -3.226 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.061 3.413 -4.549 1.00 18.16 N ATOM 0 H GLN A 40 -9.805 3.670 -4.247 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.801 5.234 -2.010 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.425 2.446 -3.233 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.199 3.023 -1.771 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.126 5.006 -3.069 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.392 4.374 -4.529 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.132 4.340 -4.969 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.780 2.714 -4.732 1.00 18.16 H new ATOM 639 N GLN A 41 -8.416 3.187 -1.747 1.00 6.52 N ATOM 640 CA GLN A 41 -7.522 2.509 -0.847 1.00 3.87 C ATOM 641 C GLN A 41 -6.640 3.516 -0.079 1.00 4.79 C ATOM 642 O GLN A 41 -6.232 4.561 -0.632 1.00 6.34 O ATOM 643 CB GLN A 41 -6.641 1.428 -1.542 1.00 4.20 C ATOM 644 CG GLN A 41 -7.383 0.337 -2.200 1.00 3.20 C ATOM 645 CD GLN A 41 -6.376 -0.529 -3.004 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.394 -0.923 -2.455 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.550 -0.637 -4.348 1.00 7.13 N ATOM 0 H GLN A 41 -8.005 3.353 -2.666 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.158 1.978 -0.139 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.013 1.918 -2.286 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.973 0.994 -0.798 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.898 -0.272 -1.457 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.146 0.744 -2.863 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.405 -0.288 -4.781 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.826 -1.067 -4.923 1.00 7.13 H new ATOM 656 N ARG A 42 -6.332 3.263 1.240 1.00 5.73 N ATOM 657 CA ARG A 42 -5.359 4.055 1.986 1.00 6.97 C ATOM 658 C ARG A 42 -4.278 3.091 2.404 1.00 7.15 C ATOM 659 O ARG A 42 -4.409 1.856 2.363 1.00 7.33 O ATOM 660 CB ARG A 42 -5.978 4.707 3.304 1.00 13.23 C ATOM 661 CG ARG A 42 -5.646 6.232 3.274 1.00 21.27 C ATOM 662 CD ARG A 42 -6.170 7.069 4.493 1.00 26.14 C ATOM 663 NE ARG A 42 -5.754 8.495 4.276 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.438 9.512 4.848 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.631 9.313 5.421 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.900 10.736 4.950 1.00 36.39 N ATOM 0 H ARG A 42 -6.758 2.512 1.783 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.002 4.873 1.360 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.056 4.550 3.339 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.559 4.241 4.196 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.564 6.348 3.216 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.061 6.657 2.360 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.255 6.994 4.571 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.756 6.687 5.426 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.945 8.700 3.690 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.042 8.380 5.432 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.129 10.095 5.846 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.961 10.912 4.593 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.430 11.491 5.384 1.00 36.39 H new ATOM 680 N LEU A 43 -3.047 3.677 2.787 1.00 4.65 N ATOM 681 CA LEU A 43 -1.901 2.862 3.128 1.00 3.51 C ATOM 682 C LEU A 43 -1.160 3.479 4.269 1.00 5.56 C ATOM 683 O LEU A 43 -1.084 4.716 4.306 1.00 4.19 O ATOM 684 CB LEU A 43 -1.028 2.522 1.905 1.00 3.74 C ATOM 685 CG LEU A 43 -1.480 1.482 0.899 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.526 1.304 -0.216 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.589 0.106 1.529 1.00 6.41 C ATOM 0 H LEU A 43 -2.886 4.682 2.848 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.250 1.888 3.471 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.867 3.450 1.357 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.057 2.203 2.283 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.439 1.857 0.542 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.906 0.547 -0.902 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.407 2.248 -0.747 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.439 0.985 0.178 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.915 -0.613 0.778 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.616 -0.193 1.920 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.314 0.135 2.343 1.00 6.41 H new ATOM 699 N ILE A 44 -0.593 2.585 5.138 1.00 4.58 N ATOM 700 CA ILE A 44 0.050 2.997 6.403 1.00 5.55 C ATOM 701 C ILE A 44 1.340 2.255 6.645 1.00 5.46 C ATOM 702 O ILE A 44 1.395 1.057 6.383 1.00 6.04 O ATOM 703 CB ILE A 44 -0.891 2.935 7.597 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.175 3.840 7.365 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.154 3.428 8.861 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.111 3.827 8.578 1.00 13.90 C ATOM 0 H ILE A 44 -0.575 1.578 4.974 1.00 4.58 H new ATOM 0 HA ILE A 44 0.307 4.050 6.287 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.211 1.900 7.722 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.864 4.864 7.157 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.715 3.486 6.487 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.828 3.383 9.716 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.712 2.793 9.048 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.176 4.456 8.712 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.976 4.459 8.377 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.443 2.807 8.770 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.580 4.206 9.451 1.00 13.90 H new ATOM 718 N PHE A 45 2.446 2.977 6.993 1.00 6.75 N ATOM 719 CA PHE A 45 3.738 2.396 7.266 1.00 4.70 C ATOM 720 C PHE A 45 4.321 3.072 8.473 1.00 6.34 C ATOM 721 O PHE A 45 4.634 4.276 8.432 1.00 5.45 O ATOM 722 CB PHE A 45 4.747 2.597 6.095 1.00 5.51 C ATOM 723 CG PHE A 45 6.207 2.093 6.278 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.395 0.710 6.407 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.302 2.912 6.273 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.763 0.202 6.497 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.655 2.428 6.371 1.00 6.64 C ATOM 728 CZ PHE A 45 8.842 1.045 6.481 1.00 6.84 C ATOM 0 H PHE A 45 2.434 3.993 7.085 1.00 6.75 H new ATOM 0 HA PHE A 45 3.585 1.327 7.415 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.335 2.105 5.214 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.790 3.663 5.874 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.551 0.037 6.439 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.144 3.977 6.191 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.926 -0.863 6.578 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.495 3.107 6.360 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.841 0.641 6.554 1.00 6.84 H new ATOM 738 N ALA A 46 4.324 2.343 9.591 1.00 6.53 N ATOM 739 CA ALA A 46 4.879 2.829 10.879 1.00 7.15 C ATOM 740 C ALA A 46 4.359 4.211 11.370 1.00 9.00 C ATOM 741 O ALA A 46 5.086 5.192 11.383 1.00 11.15 O ATOM 742 CB ALA A 46 6.420 2.672 11.060 1.00 8.99 C ATOM 0 H ALA A 46 3.944 1.398 9.640 1.00 6.53 H new ATOM 0 HA ALA A 46 4.439 2.105 11.565 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.713 3.060 12.036 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.689 1.618 10.993 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.937 3.229 10.278 1.00 8.99 H new ATOM 748 N GLY A 47 3.013 4.286 11.630 1.00 9.35 N ATOM 749 CA GLY A 47 2.242 5.436 12.047 1.00 11.68 C ATOM 750 C GLY A 47 2.018 6.460 10.965 1.00 11.14 C ATOM 751 O GLY A 47 1.360 7.495 11.200 1.00 13.93 O ATOM 0 H GLY A 47 2.422 3.460 11.536 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.274 5.095 12.414 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.750 5.915 12.884 1.00 11.68 H new ATOM 755 N LYS A 48 2.499 6.243 9.718 1.00 10.47 N ATOM 756 CA LYS A 48 2.472 7.293 8.739 1.00 8.82 C ATOM 757 C LYS A 48 1.643 6.839 7.631 1.00 7.68 C ATOM 758 O LYS A 48 1.898 5.801 7.037 1.00 6.47 O ATOM 759 CB LYS A 48 3.915 7.558 8.158 1.00 9.74 C ATOM 760 CG LYS A 48 4.885 8.144 9.102 1.00 14.14 C ATOM 761 CD LYS A 48 4.458 9.527 9.561 1.00 16.32 C ATOM 762 CE LYS A 48 5.613 10.328 10.123 1.00 20.04 C ATOM 763 NZ LYS A 48 6.573 10.555 9.082 1.00 23.92 N ATOM 0 H LYS A 48 2.897 5.361 9.395 1.00 10.47 H new ATOM 0 HA LYS A 48 2.093 8.203 9.204 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.318 6.614 7.790 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.825 8.222 7.299 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.991 7.490 9.968 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.864 8.205 8.627 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.019 10.066 8.722 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.681 9.432 10.320 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.255 11.278 10.519 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.076 9.792 10.951 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.066 11.455 9.254 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.264 9.778 9.072 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.086 10.597 8.164 1.00 23.92 H new ATOM 777 N GLN A 49 0.544 7.500 7.280 1.00 8.89 N ATOM 778 CA GLN A 49 -0.248 7.316 6.114 1.00 7.18 C ATOM 779 C GLN A 49 0.446 7.744 4.897 1.00 8.23 C ATOM 780 O GLN A 49 1.243 8.658 4.994 1.00 9.70 O ATOM 781 CB GLN A 49 -1.591 8.095 6.147 1.00 11.67 C ATOM 782 CG GLN A 49 -2.353 7.939 7.484 1.00 15.82 C ATOM 783 CD GLN A 49 -3.761 8.526 7.372 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.752 7.797 7.606 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.884 9.865 7.080 1.00 20.67 N ATOM 0 H GLN A 49 0.169 8.241 7.873 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.441 6.243 6.102 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.395 9.152 5.969 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.226 7.747 5.332 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.413 6.885 7.754 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.806 8.442 8.282 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.052 10.425 6.895 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.807 10.297 7.048 1.00 20.67 H new ATOM 794 N LEU A 50 0.213 7.113 3.725 1.00 6.51 N ATOM 795 CA LEU A 50 1.115 7.137 2.607 1.00 7.41 C ATOM 796 C LEU A 50 0.411 7.796 1.427 1.00 8.27 C ATOM 797 O LEU A 50 -0.742 7.517 1.054 1.00 8.34 O ATOM 798 CB LEU A 50 1.603 5.708 2.196 1.00 7.13 C ATOM 799 CG LEU A 50 2.258 4.830 3.269 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.639 3.462 2.671 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.483 5.571 3.819 1.00 9.11 C ATOM 0 H LEU A 50 -0.631 6.568 3.550 1.00 6.51 H new ATOM 0 HA LEU A 50 1.999 7.702 2.901 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.746 5.165 1.799 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.315 5.822 1.378 1.00 7.13 H new ATOM 0 HG LEU A 50 1.563 4.642 4.088 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.104 2.845 3.440 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.743 2.965 2.300 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.341 3.607 1.849 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.963 4.962 4.585 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.188 5.759 3.009 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.169 6.520 4.254 1.00 9.11 H new ATOM 813 N GLU A 51 1.093 8.727 0.748 1.00 9.43 N ATOM 814 CA GLU A 51 0.409 9.467 -0.338 1.00 11.90 C ATOM 815 C GLU A 51 0.802 8.921 -1.688 1.00 11.49 C ATOM 816 O GLU A 51 1.993 8.842 -2.071 1.00 9.88 O ATOM 817 CB GLU A 51 0.702 11.010 -0.235 1.00 16.56 C ATOM 818 CG GLU A 51 0.265 11.572 1.136 1.00 26.06 C ATOM 819 CD GLU A 51 0.497 13.056 1.281 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.064 13.809 0.438 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.237 13.475 2.215 1.00 32.13 O ATOM 0 H GLU A 51 2.067 8.982 0.912 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.666 9.326 -0.224 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.767 11.191 -0.382 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.176 11.537 -1.031 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.794 11.362 1.285 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.807 11.049 1.924 1.00 26.06 H new ATOM 828 N ASP A 52 -0.191 8.577 -2.488 1.00 12.71 N ATOM 829 CA ASP A 52 -0.214 7.963 -3.802 1.00 16.56 C ATOM 830 C ASP A 52 0.931 8.295 -4.759 1.00 15.83 C ATOM 831 O ASP A 52 1.586 7.392 -5.292 1.00 17.21 O ATOM 832 CB ASP A 52 -1.540 8.189 -4.481 1.00 21.05 C ATOM 833 CG ASP A 52 -2.634 7.764 -3.615 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.941 8.450 -2.585 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.236 6.695 -3.971 1.00 28.37 O ATOM 0 H ASP A 52 -1.147 8.751 -2.179 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.060 6.908 -3.574 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.653 9.244 -4.729 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.574 7.635 -5.419 1.00 21.05 H new ATOM 840 N GLY A 53 1.285 9.560 -4.954 1.00 15.00 N ATOM 841 CA GLY A 53 2.308 9.987 -5.919 1.00 11.77 C ATOM 842 C GLY A 53 3.759 9.798 -5.600 1.00 11.10 C ATOM 843 O GLY A 53 4.711 10.020 -6.349 1.00 11.25 O ATOM 0 H GLY A 53 0.866 10.335 -4.441 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.110 9.464 -6.855 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.153 11.049 -6.108 1.00 11.77 H new ATOM 847 N ARG A 54 4.049 9.256 -4.430 1.00 8.53 N ATOM 848 CA ARG A 54 5.359 9.241 -3.789 1.00 9.05 C ATOM 849 C ARG A 54 5.964 7.841 -4.021 1.00 8.96 C ATOM 850 O ARG A 54 5.230 6.890 -4.210 1.00 11.60 O ATOM 851 CB ARG A 54 5.336 9.635 -2.340 1.00 7.97 C ATOM 852 CG ARG A 54 4.958 11.078 -2.105 1.00 9.62 C ATOM 853 CD ARG A 54 5.408 11.378 -0.670 1.00 12.20 C ATOM 854 NE ARG A 54 4.851 12.683 -0.314 1.00 18.23 N ATOM 855 CZ ARG A 54 5.416 13.385 0.649 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.308 12.887 1.472 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.957 14.604 0.880 1.00 23.38 N ATOM 0 H ARG A 54 3.339 8.787 -3.868 1.00 8.53 H new ATOM 0 HA ARG A 54 5.988 10.007 -4.242 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.631 8.994 -1.810 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.320 9.452 -1.908 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.452 11.737 -2.819 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.885 11.229 -2.222 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.054 10.607 0.015 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.496 11.391 -0.601 1.00 12.20 H new ATOM 0 HE ARG A 54 4.034 13.046 -0.805 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.595 11.912 1.384 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.714 13.474 2.200 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.189 14.974 0.321 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.372 15.174 1.618 1.00 23.38 H new ATOM 871 N THR A 55 7.318 7.637 -4.060 1.00 9.05 N ATOM 872 CA THR A 55 7.816 6.250 -4.183 1.00 9.03 C ATOM 873 C THR A 55 7.863 5.458 -2.829 1.00 8.15 C ATOM 874 O THR A 55 7.756 5.992 -1.747 1.00 5.91 O ATOM 875 CB THR A 55 9.158 6.125 -4.975 1.00 11.15 C ATOM 876 OG1 THR A 55 10.208 6.879 -4.293 1.00 11.95 O ATOM 877 CG2 THR A 55 8.870 6.751 -6.331 1.00 11.71 C ATOM 0 H THR A 55 8.031 8.365 -4.011 1.00 9.05 H new ATOM 0 HA THR A 55 7.054 5.762 -4.790 1.00 9.03 H new ATOM 0 HB THR A 55 9.496 5.092 -5.059 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.047 6.796 -4.792 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.765 6.704 -6.951 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.061 6.207 -6.819 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.577 7.792 -6.196 1.00 11.71 H new ATOM 885 N LEU A 56 7.987 4.162 -2.874 1.00 6.91 N ATOM 886 CA LEU A 56 8.261 3.301 -1.715 1.00 8.29 C ATOM 887 C LEU A 56 9.632 3.652 -1.165 1.00 8.05 C ATOM 888 O LEU A 56 9.870 3.663 0.032 1.00 10.17 O ATOM 889 CB LEU A 56 8.221 1.801 -2.102 1.00 6.60 C ATOM 890 CG LEU A 56 6.821 1.108 -2.348 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.014 -0.311 -2.883 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.984 1.226 -1.049 1.00 8.64 C ATOM 0 H LEU A 56 7.900 3.637 -3.744 1.00 6.91 H new ATOM 0 HA LEU A 56 7.491 3.469 -0.962 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.812 1.680 -3.010 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.729 1.245 -1.314 1.00 6.60 H new ATOM 0 HG LEU A 56 6.249 1.610 -3.129 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.041 -0.774 -3.047 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.561 -0.273 -3.825 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.578 -0.899 -2.159 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.013 0.754 -1.198 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.508 0.730 -0.232 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.842 2.278 -0.802 1.00 8.64 H new ATOM 904 N SER A 57 10.569 4.056 -2.031 1.00 8.92 N ATOM 905 CA SER A 57 11.916 4.537 -1.735 1.00 9.00 C ATOM 906 C SER A 57 12.003 5.859 -0.939 1.00 9.44 C ATOM 907 O SER A 57 12.858 6.031 -0.063 1.00 10.91 O ATOM 908 CB SER A 57 12.885 4.646 -3.009 1.00 10.32 C ATOM 909 OG SER A 57 14.210 4.974 -2.654 1.00 13.59 O ATOM 0 H SER A 57 10.387 4.053 -3.035 1.00 8.92 H new ATOM 0 HA SER A 57 12.269 3.736 -1.085 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.881 3.698 -3.547 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.498 5.402 -3.692 1.00 10.32 H new ATOM 0 HG SER A 57 14.762 5.027 -3.462 1.00 13.59 H new ATOM 915 N ASP A 58 11.099 6.823 -1.132 1.00 9.11 N ATOM 916 CA ASP A 58 10.965 8.114 -0.513 1.00 7.91 C ATOM 917 C ASP A 58 10.285 8.017 0.862 1.00 9.12 C ATOM 918 O ASP A 58 10.210 9.006 1.574 1.00 8.61 O ATOM 919 CB ASP A 58 10.304 9.085 -1.476 1.00 8.41 C ATOM 920 CG ASP A 58 10.427 10.511 -1.088 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.621 10.963 -1.050 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.394 11.171 -0.764 1.00 10.05 O ATOM 0 H ASP A 58 10.356 6.682 -1.817 1.00 9.11 H new ATOM 0 HA ASP A 58 11.954 8.519 -0.299 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.741 8.951 -2.465 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.247 8.833 -1.558 1.00 8.41 H new ATOM 927 N TYR A 59 9.751 6.856 1.233 1.00 7.97 N ATOM 928 CA TYR A 59 9.287 6.573 2.544 1.00 8.45 C ATOM 929 C TYR A 59 10.195 5.561 3.246 1.00 10.98 C ATOM 930 O TYR A 59 9.867 5.010 4.317 1.00 12.95 O ATOM 931 CB TYR A 59 7.871 5.971 2.434 1.00 7.94 C ATOM 932 CG TYR A 59 6.825 7.107 2.349 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.435 7.712 3.553 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.141 7.342 1.163 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.341 8.632 3.521 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.003 8.128 1.208 1.00 6.52 C ATOM 937 CZ TYR A 59 4.651 8.845 2.323 1.00 6.76 C ATOM 938 OH TYR A 59 3.604 9.728 2.076 1.00 7.63 O ATOM 0 H TYR A 59 9.636 6.073 0.589 1.00 7.97 H new ATOM 0 HA TYR A 59 9.284 7.496 3.125 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.804 5.335 1.551 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.666 5.339 3.298 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.946 7.489 4.478 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.488 6.922 0.230 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.049 9.160 4.417 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.370 8.179 0.335 1.00 6.52 H new ATOM 0 HH TYR A 59 3.962 10.630 1.942 1.00 7.63 H new ATOM 948 N ASN A 60 11.289 5.156 2.549 1.00 12.38 N ATOM 949 CA ASN A 60 12.284 4.161 2.912 1.00 13.94 C ATOM 950 C ASN A 60 11.712 2.819 3.217 1.00 14.16 C ATOM 951 O ASN A 60 12.047 2.185 4.191 1.00 14.26 O ATOM 952 CB ASN A 60 13.097 4.689 4.098 1.00 19.23 C ATOM 953 CG ASN A 60 13.568 6.099 3.841 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.024 7.081 4.393 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.560 6.313 2.968 1.00 24.09 N ATOM 0 H ASN A 60 11.499 5.566 1.639 1.00 12.38 H new ATOM 0 HA ASN A 60 12.925 4.007 2.044 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.488 4.663 5.002 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.955 4.041 4.273 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.861 7.265 2.762 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.014 5.524 2.509 1.00 24.09 H new ATOM 962 N ILE A 61 10.797 2.277 2.398 1.00 11.08 N ATOM 963 CA ILE A 61 10.247 0.927 2.526 1.00 11.78 C ATOM 964 C ILE A 61 11.169 -0.045 1.777 1.00 13.74 C ATOM 965 O ILE A 61 11.414 0.072 0.546 1.00 14.60 O ATOM 966 CB ILE A 61 8.828 0.911 1.985 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.942 1.816 2.917 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.222 -0.517 1.833 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.731 2.402 2.199 1.00 11.42 C ATOM 0 H ILE A 61 10.410 2.787 1.604 1.00 11.08 H new ATOM 0 HA ILE A 61 10.200 0.615 3.569 1.00 11.78 H new ATOM 0 HB ILE A 61 8.849 1.305 0.969 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.603 1.228 3.770 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.552 2.628 3.312 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.208 -0.442 1.441 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.834 -1.101 1.145 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.200 -1.008 2.806 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.159 3.017 2.894 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.066 3.015 1.362 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.102 1.593 1.827 1.00 11.42 H new ATOM 981 N GLN A 62 11.704 -1.092 2.442 1.00 13.97 N ATOM 982 CA GLN A 62 12.679 -2.042 1.871 1.00 15.52 C ATOM 983 C GLN A 62 12.042 -3.438 2.014 1.00 13.94 C ATOM 984 O GLN A 62 10.963 -3.635 2.544 1.00 12.15 O ATOM 985 CB GLN A 62 14.095 -1.950 2.523 1.00 19.53 C ATOM 986 CG GLN A 62 14.259 -2.550 3.950 1.00 26.38 C ATOM 987 CD GLN A 62 15.672 -2.448 4.422 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.288 -3.507 4.447 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.158 -1.278 4.785 1.00 32.71 N ATOM 0 H GLN A 62 11.464 -1.303 3.411 1.00 13.97 H new ATOM 0 HA GLN A 62 12.874 -1.805 0.825 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.804 -2.449 1.863 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.381 -0.899 2.563 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.602 -2.026 4.645 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.949 -3.595 3.945 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.573 -0.444 4.732 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.119 -1.206 5.119 1.00 32.71 H new ATOM 998 N LYS A 63 12.763 -4.413 1.428 1.00 11.73 N ATOM 999 CA LYS A 63 12.567 -5.850 1.604 1.00 11.97 C ATOM 1000 C LYS A 63 11.909 -6.279 2.949 1.00 10.41 C ATOM 1001 O LYS A 63 12.320 -5.852 4.032 1.00 9.59 O ATOM 1002 CB LYS A 63 13.970 -6.613 1.405 1.00 13.73 C ATOM 1003 CG LYS A 63 15.036 -6.251 2.461 1.00 16.98 C ATOM 1004 CD LYS A 63 16.349 -6.894 2.046 1.00 20.19 C ATOM 1005 CE LYS A 63 17.497 -6.558 3.028 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.719 -7.096 2.477 1.00 25.97 N ATOM 0 H LYS A 63 13.531 -4.202 0.791 1.00 11.73 H new ATOM 0 HA LYS A 63 11.846 -6.139 0.839 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.795 -7.688 1.434 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.361 -6.381 0.414 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.148 -5.169 2.533 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.733 -6.607 3.446 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.222 -7.975 1.994 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.618 -6.556 1.045 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.581 -5.480 3.163 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.298 -6.988 4.010 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 19.511 -6.885 3.117 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.627 -8.126 2.368 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.900 -6.665 1.548 1.00 25.97 H new ATOM 1020 N GLU A 64 10.865 -7.181 2.899 1.00 10.04 N ATOM 1021 CA GLU A 64 10.209 -7.833 4.129 1.00 10.94 C ATOM 1022 C GLU A 64 9.522 -6.891 5.115 1.00 9.74 C ATOM 1023 O GLU A 64 9.588 -7.046 6.318 1.00 9.42 O ATOM 1024 CB GLU A 64 11.104 -8.837 4.907 1.00 18.31 C ATOM 1025 CG GLU A 64 11.929 -9.836 3.988 1.00 24.16 C ATOM 1026 CD GLU A 64 12.762 -10.734 4.820 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.291 -11.529 5.677 1.00 32.61 O ATOM 1028 OE2 GLU A 64 14.009 -10.522 4.726 1.00 31.72 O ATOM 0 H GLU A 64 10.447 -7.484 2.019 1.00 10.04 H new ATOM 0 HA GLU A 64 9.419 -8.397 3.633 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.802 -8.276 5.529 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.474 -9.419 5.580 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.246 -10.426 3.377 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.563 -9.272 3.304 1.00 24.16 H new ATOM 1035 N SER A 65 8.703 -5.875 4.621 1.00 6.85 N ATOM 1036 CA SER A 65 8.141 -4.821 5.377 1.00 6.90 C ATOM 1037 C SER A 65 6.714 -4.995 5.552 1.00 4.72 C ATOM 1038 O SER A 65 6.085 -5.729 4.818 1.00 3.91 O ATOM 1039 CB SER A 65 8.461 -3.324 4.918 1.00 7.28 C ATOM 1040 OG SER A 65 9.827 -3.134 4.863 1.00 10.56 O ATOM 0 H SER A 65 8.445 -5.826 3.635 1.00 6.85 H new ATOM 0 HA SER A 65 8.666 -4.917 6.327 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.018 -3.131 3.941 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.014 -2.616 5.616 1.00 7.28 H new ATOM 0 HG SER A 65 10.181 -3.539 4.044 1.00 10.56 H new ATOM 1046 N THR A 66 6.118 -4.326 6.595 1.00 4.48 N ATOM 1047 CA THR A 66 4.641 -4.420 6.833 1.00 3.80 C ATOM 1048 C THR A 66 4.061 -3.036 6.444 1.00 4.60 C ATOM 1049 O THR A 66 4.438 -1.968 6.902 1.00 5.33 O ATOM 1050 CB THR A 66 4.251 -4.699 8.268 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.758 -5.970 8.635 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.719 -4.801 8.460 1.00 3.40 C ATOM 0 H THR A 66 6.620 -3.737 7.260 1.00 4.48 H new ATOM 0 HA THR A 66 4.258 -5.256 6.249 1.00 3.80 H new ATOM 0 HB THR A 66 4.646 -3.877 8.865 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.514 -6.164 9.564 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.496 -5.002 9.508 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.252 -3.862 8.163 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.328 -5.611 7.844 1.00 3.40 H new ATOM 1060 N LEU A 67 3.121 -3.067 5.466 1.00 4.17 N ATOM 1061 CA LEU A 67 2.245 -1.977 5.080 1.00 3.85 C ATOM 1062 C LEU A 67 0.848 -2.449 5.533 1.00 3.80 C ATOM 1063 O LEU A 67 0.504 -3.621 5.711 1.00 5.54 O ATOM 1064 CB LEU A 67 2.242 -1.774 3.555 1.00 7.18 C ATOM 1065 CG LEU A 67 3.194 -0.756 2.968 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.643 -1.206 3.145 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.800 -0.695 1.530 1.00 11.66 C ATOM 0 H LEU A 67 2.960 -3.905 4.908 1.00 4.17 H new ATOM 0 HA LEU A 67 2.556 -1.030 5.522 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.456 -2.737 3.091 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.231 -1.495 3.258 1.00 7.18 H new ATOM 0 HG LEU A 67 3.136 0.219 3.452 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.311 -0.459 2.716 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.861 -1.321 4.207 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.792 -2.160 2.639 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.435 0.021 1.009 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.918 -1.680 1.078 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.759 -0.382 1.451 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.107 -1.519 5.730 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.484 -1.788 6.120 1.00 4.17 C ATOM 1081 C HIS A 68 -2.446 -1.244 5.054 1.00 5.32 C ATOM 1082 O HIS A 68 -2.464 -0.067 4.715 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.868 -1.124 7.511 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.922 -1.483 8.544 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.239 -0.717 8.766 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.875 -2.551 9.397 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.953 -1.408 9.669 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.344 -2.533 10.127 1.00 16.30 N ATOM 0 H HIS A 68 0.079 -0.523 5.614 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.571 -2.870 6.218 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.897 -0.040 7.403 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.868 -1.442 7.804 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.485 0.173 8.333 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.649 -3.297 9.500 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.931 -1.095 10.004 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.246 -2.154 4.555 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.383 -1.870 3.671 1.00 3.97 C ATOM 1098 C LEU A 69 -5.605 -1.276 4.503 1.00 5.07 C ATOM 1099 O LEU A 69 -6.087 -1.897 5.456 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.836 -3.117 2.903 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.043 -2.907 1.913 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.938 -1.875 0.880 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.434 -4.253 1.275 1.00 9.96 C ATOM 0 H LEU A 69 -3.132 -3.149 4.751 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.047 -1.131 2.944 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.988 -3.501 2.336 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.111 -3.886 3.625 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.818 -2.506 2.565 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.851 -1.861 0.285 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.797 -0.902 1.351 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.088 -2.092 0.234 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.269 -4.102 0.591 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.583 -4.656 0.726 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.727 -4.955 2.056 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.022 -0.046 4.183 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.052 0.732 4.912 1.00 6.26 C ATOM 1117 C VAL A 70 -7.961 1.276 3.852 1.00 9.22 C ATOM 1118 O VAL A 70 -7.601 1.281 2.676 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.305 1.808 5.712 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.268 2.789 6.561 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.260 1.254 6.660 1.00 8.54 C ATOM 0 H VAL A 70 -5.644 0.460 3.383 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.655 0.167 5.623 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.814 2.382 4.926 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.662 3.519 7.097 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.947 3.308 5.884 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.846 2.203 7.276 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -4.776 2.075 7.188 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.738 0.590 7.381 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.513 0.697 6.094 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.166 1.684 4.204 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.139 2.193 3.323 1.00 16.06 C ATOM 1133 C LEU A 71 -10.024 3.731 3.506 1.00 18.09 C ATOM 1134 O LEU A 71 -9.894 4.280 4.592 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.628 1.648 3.680 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.691 0.135 3.354 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.140 -0.311 3.656 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.354 -0.283 1.931 1.00 19.57 C ATOM 0 H LEU A 71 -9.486 1.658 5.172 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.977 1.879 2.292 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.851 1.818 4.733 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.378 2.191 3.104 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.918 -0.338 3.960 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.245 -1.375 3.444 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.366 -0.127 4.706 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.832 0.254 3.031 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.437 -1.366 1.841 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.048 0.193 1.238 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.335 0.024 1.693 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.070 4.398 2.341 1.00 21.47 N ATOM 1151 CA ARG A 72 -9.822 5.780 2.272 1.00 25.83 C ATOM 1152 C ARG A 72 -11.111 6.602 2.440 1.00 27.74 C ATOM 1153 O ARG A 72 -12.149 6.380 1.829 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.108 6.123 0.997 1.00 28.49 C ATOM 1155 CG ARG A 72 -8.756 7.624 0.923 1.00 31.79 C ATOM 1156 CD ARG A 72 -7.939 7.993 -0.326 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.473 9.375 -0.135 1.00 35.08 N ATOM 1158 CZ ARG A 72 -6.616 10.004 -0.980 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.207 9.434 -2.141 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -6.217 11.253 -0.713 1.00 35.02 N ATOM 0 H ARG A 72 -10.283 3.963 1.443 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.172 6.046 3.106 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.196 5.532 0.921 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.734 5.854 0.146 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.677 8.207 0.933 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -8.193 7.903 1.813 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.095 7.314 -0.451 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.549 7.911 -1.225 1.00 34.05 H new ATOM 0 HE ARG A 72 -7.813 9.890 0.678 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.544 8.507 -2.400 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.562 9.932 -2.755 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -6.556 11.729 0.123 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -5.573 11.729 -1.345 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.123 7.535 3.400 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.196 8.524 3.547 1.00 30.76 C ATOM 1176 C LEU A 73 -11.587 9.898 3.230 1.00 32.18 C ATOM 1177 O LEU A 73 -10.379 10.099 3.337 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.776 8.408 5.001 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.639 7.119 5.285 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.877 6.977 6.815 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.929 7.106 4.557 1.00 29.11 C ATOM 0 H LEU A 73 -10.386 7.625 4.099 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.031 8.363 2.865 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.946 8.432 5.708 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.390 9.286 5.200 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.072 6.266 4.913 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.474 6.086 7.009 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.918 6.890 7.326 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.406 7.855 7.184 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.473 6.192 4.797 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.523 7.970 4.854 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.742 7.146 3.484 1.00 29.11 H new ATOM 1193 N ARG A 74 -12.419 10.845 2.734 1.00 33.82 N ATOM 1194 CA ARG A 74 -11.859 12.053 2.095 1.00 35.33 C ATOM 1195 C ARG A 74 -11.929 13.248 3.016 1.00 36.22 C ATOM 1196 O ARG A 74 -11.633 14.367 2.557 1.00 36.70 O ATOM 1197 CB ARG A 74 -12.535 12.264 0.751 1.00 36.91 C ATOM 1198 CG ARG A 74 -12.192 11.260 -0.384 1.00 38.62 C ATOM 1199 CD ARG A 74 -10.731 11.353 -0.769 1.00 39.75 C ATOM 1200 NE ARG A 74 -10.482 10.325 -1.809 1.00 41.13 N ATOM 1201 CZ ARG A 74 -9.647 10.392 -2.892 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -8.923 11.500 -3.084 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -9.597 9.411 -3.751 1.00 41.93 N ATOM 0 H ARG A 74 -13.438 10.799 2.762 1.00 33.82 H new ATOM 0 HA ARG A 74 -10.795 11.916 1.902 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.613 12.240 0.908 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -12.286 13.266 0.402 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -12.422 10.245 -0.058 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -12.815 11.464 -1.255 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -10.496 12.348 -1.148 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -10.094 11.184 0.099 1.00 39.75 H new ATOM 0 HE ARG A 74 -11.001 9.453 -1.703 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -8.998 12.278 -2.429 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -8.296 11.567 -3.886 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -10.183 8.587 -3.618 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -8.972 9.469 -4.555 1.00 41.93 H new ATOM 1217 N GLY A 75 -12.209 13.119 4.341 1.00 36.31 N ATOM 1218 CA GLY A 75 -12.342 14.229 5.308 1.00 36.07 C ATOM 1219 C GLY A 75 -10.988 14.633 5.987 1.00 36.16 C ATOM 1220 O GLY A 75 -10.853 15.708 6.587 1.00 36.26 O ATOM 0 H GLY A 75 -12.352 12.207 4.774 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.756 15.098 4.797 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.056 13.944 6.081 1.00 36.07 H new ATOM 1224 N GLY A 76 -9.982 13.806 5.964 1.00 36.05 N ATOM 1225 CA GLY A 76 -8.689 14.088 6.579 1.00 36.19 C ATOM 1226 C GLY A 76 -7.792 12.791 6.599 1.00 36.20 C ATOM 1227 O GLY A 76 -8.284 11.646 6.797 1.00 0.00 O ATOM 1228 OXT GLY A 76 -6.606 12.968 6.369 1.00 0.00 O ATOM 0 H GLY A 76 -10.025 12.893 5.511 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -8.182 14.879 6.027 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -8.835 14.452 7.596 1.00 36.19 H new TER 1232 GLY A 76