USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 180:sc= 0.451 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -168:sc= 0 (180deg=-0.183) USER MOD Single : A 1 MET N :NH3+ 146:sc= 1.33 (180deg=0.974) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0.69 (180deg=-0.488) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0586 X(o=-0.059,f=-0.21) USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 1.32 (180deg=-0.388) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 1.05 (180deg=1.05) USER MOD Single : A 31 GLN : amide:sc= -0.176 K(o=-0.18,f=-0.81) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.36 X(o=0.36,f=-0.012) USER MOD Single : A 41 GLN : amide:sc= 0.679 K(o=0.68,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 55 THR OG1 : rot -60:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.597 USER MOD Single : A 60 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.4!) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 63 LYS NZ :NH3+ 163:sc= -0.0327 (180deg=-0.299) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.779 -6.669 -4.723 1.00 9.67 N ATOM 2 CA MET A 1 11.663 -7.196 -3.350 1.00 10.38 C ATOM 3 C MET A 1 10.213 -7.522 -3.020 1.00 9.62 C ATOM 4 O MET A 1 9.338 -7.054 -3.696 1.00 9.62 O ATOM 5 CB MET A 1 12.197 -6.210 -2.306 1.00 13.77 C ATOM 6 CG MET A 1 11.461 -4.814 -2.279 1.00 16.29 C ATOM 7 SD MET A 1 12.287 -3.732 -1.102 1.00 17.17 S ATOM 8 CE MET A 1 11.063 -2.442 -0.887 1.00 16.11 C ATOM 0 H1 MET A 1 12.538 -5.959 -4.759 1.00 9.67 H new ATOM 0 H2 MET A 1 12.001 -7.447 -5.376 1.00 9.67 H new ATOM 0 H3 MET A 1 10.879 -6.228 -5.003 1.00 9.67 H new ATOM 0 HA MET A 1 12.268 -8.102 -3.313 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.116 -6.667 -1.320 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.258 -6.043 -2.494 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.470 -4.365 -3.272 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.416 -4.946 -1.999 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.511 -1.600 -0.359 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.708 -2.111 -1.863 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.224 -2.829 -0.308 1.00 16.11 H new ATOM 20 N GLN A 2 9.969 -8.280 -1.969 1.00 9.27 N ATOM 21 CA GLN A 2 8.636 -8.761 -1.643 1.00 9.07 C ATOM 22 C GLN A 2 8.164 -8.177 -0.336 1.00 8.72 C ATOM 23 O GLN A 2 8.890 -8.007 0.636 1.00 8.22 O ATOM 24 CB GLN A 2 8.661 -10.299 -1.386 1.00 14.46 C ATOM 25 CG GLN A 2 7.274 -10.983 -0.990 1.00 17.01 C ATOM 26 CD GLN A 2 7.389 -12.456 -0.943 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.004 -13.007 0.027 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.817 -13.221 -1.869 1.00 19.49 N ATOM 0 H GLN A 2 10.690 -8.582 -1.314 1.00 9.27 H new ATOM 0 HA GLN A 2 7.994 -8.484 -2.479 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.037 -10.788 -2.285 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.378 -10.499 -0.590 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.948 -10.611 -0.018 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.508 -10.700 -1.712 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.322 -12.792 -2.650 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.874 -14.237 -1.797 1.00 19.49 H new ATOM 37 N ILE A 3 6.871 -7.826 -0.285 1.00 5.87 N ATOM 38 CA ILE A 3 6.332 -7.215 0.966 1.00 5.07 C ATOM 39 C ILE A 3 4.976 -7.805 1.202 1.00 4.01 C ATOM 40 O ILE A 3 4.403 -8.576 0.458 1.00 4.61 O ATOM 41 CB ILE A 3 6.066 -5.636 0.865 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.348 -5.326 -0.485 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.439 -4.981 0.902 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.788 -3.948 -0.554 1.00 10.83 C ATOM 0 H ILE A 3 6.200 -7.941 -1.044 1.00 5.87 H new ATOM 0 HA ILE A 3 7.074 -7.404 1.742 1.00 5.07 H new ATOM 0 HB ILE A 3 5.435 -5.267 1.673 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.054 -5.465 -1.304 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.543 -6.045 -0.633 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.328 -3.899 0.837 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.940 -5.238 1.835 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.034 -5.336 0.061 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.303 -3.800 -1.519 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.058 -3.812 0.244 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.593 -3.222 -0.437 1.00 10.83 H new ATOM 56 N PHE A 4 4.483 -7.535 2.393 1.00 4.55 N ATOM 57 CA PHE A 4 3.216 -7.992 2.924 1.00 4.68 C ATOM 58 C PHE A 4 2.313 -6.858 3.079 1.00 5.30 C ATOM 59 O PHE A 4 2.602 -5.802 3.624 1.00 5.58 O ATOM 60 CB PHE A 4 3.482 -8.790 4.261 1.00 4.83 C ATOM 61 CG PHE A 4 4.509 -9.919 4.086 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.556 -10.786 3.019 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.580 -9.970 5.033 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.623 -11.732 2.883 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.614 -10.911 4.920 1.00 10.61 C ATOM 66 CZ PHE A 4 6.650 -11.782 3.857 1.00 8.90 C ATOM 0 H PHE A 4 4.990 -6.952 3.059 1.00 4.55 H new ATOM 0 HA PHE A 4 2.720 -8.680 2.239 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.835 -8.099 5.027 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.543 -9.211 4.620 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.776 -10.753 2.272 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.593 -9.268 5.854 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.644 -12.406 2.039 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.387 -10.952 5.673 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.454 -12.498 3.766 1.00 8.90 H new ATOM 76 N VAL A 5 1.062 -7.031 2.657 1.00 4.44 N ATOM 77 CA VAL A 5 0.079 -5.901 2.777 1.00 3.87 C ATOM 78 C VAL A 5 -1.005 -6.523 3.708 1.00 4.93 C ATOM 79 O VAL A 5 -1.636 -7.513 3.443 1.00 6.84 O ATOM 80 CB VAL A 5 -0.597 -5.393 1.461 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.561 -4.274 1.843 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.403 -4.855 0.500 1.00 9.13 C ATOM 0 H VAL A 5 0.695 -7.889 2.245 1.00 4.44 H new ATOM 0 HA VAL A 5 0.592 -5.006 3.128 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.108 -6.226 0.979 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.052 -3.895 0.947 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.312 -4.660 2.532 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.009 -3.466 2.324 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.106 -4.512 -0.401 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.934 -4.020 0.957 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.115 -5.638 0.239 1.00 9.13 H new ATOM 92 N LYS A 6 -1.233 -5.883 4.864 1.00 6.04 N ATOM 93 CA LYS A 6 -1.918 -6.498 5.893 1.00 6.12 C ATOM 94 C LYS A 6 -3.065 -5.595 6.512 1.00 6.57 C ATOM 95 O LYS A 6 -2.782 -4.433 6.825 1.00 5.76 O ATOM 96 CB LYS A 6 -1.028 -6.866 7.070 1.00 7.45 C ATOM 97 CG LYS A 6 -1.802 -7.786 8.079 1.00 11.12 C ATOM 98 CD LYS A 6 -0.823 -8.282 9.192 1.00 14.54 C ATOM 99 CE LYS A 6 -1.504 -9.327 10.130 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.500 -9.855 11.093 1.00 20.55 N ATOM 0 H LYS A 6 -0.929 -4.930 5.063 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.329 -7.386 5.412 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.136 -7.379 6.712 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.693 -5.961 7.577 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.630 -7.236 8.527 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.233 -8.638 7.553 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.059 -8.726 8.730 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.480 -7.432 9.781 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.332 -8.864 10.668 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.923 -10.143 9.541 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.952 -10.552 11.719 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.276 -10.311 10.571 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.121 -9.072 11.663 1.00 20.55 H new ATOM 114 N THR A 7 -4.283 -6.112 6.680 1.00 7.41 N ATOM 115 CA THR A 7 -5.409 -5.286 7.037 1.00 7.48 C ATOM 116 C THR A 7 -5.539 -5.117 8.566 1.00 8.75 C ATOM 117 O THR A 7 -4.922 -5.909 9.315 1.00 8.58 O ATOM 118 CB THR A 7 -6.748 -5.841 6.500 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.042 -7.183 6.929 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.672 -5.928 5.002 1.00 9.17 C ATOM 0 H THR A 7 -4.503 -7.102 6.572 1.00 7.41 H new ATOM 0 HA THR A 7 -5.210 -4.320 6.573 1.00 7.48 H new ATOM 0 HB THR A 7 -7.513 -5.163 6.878 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.902 -7.466 6.553 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.612 -6.319 4.612 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.492 -4.936 4.589 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.857 -6.593 4.717 1.00 9.17 H new ATOM 128 N LEU A 8 -6.405 -4.173 9.076 1.00 9.84 N ATOM 129 CA LEU A 8 -6.730 -4.154 10.505 1.00 14.15 C ATOM 130 C LEU A 8 -7.284 -5.481 10.983 1.00 17.37 C ATOM 131 O LEU A 8 -6.817 -5.974 11.987 1.00 17.01 O ATOM 132 CB LEU A 8 -7.701 -3.068 10.944 1.00 16.63 C ATOM 133 CG LEU A 8 -7.194 -1.686 10.694 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.228 -0.511 10.855 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.842 -1.304 11.207 1.00 18.59 C ATOM 0 H LEU A 8 -6.863 -3.450 8.521 1.00 9.84 H new ATOM 0 HA LEU A 8 -5.765 -3.938 10.963 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.646 -3.201 10.418 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -7.909 -3.184 12.008 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.032 -1.820 9.624 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.735 0.439 10.646 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.052 -0.653 10.156 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.614 -0.503 11.874 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.630 -0.269 10.939 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.821 -1.410 12.292 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.088 -1.955 10.765 1.00 18.59 H new ATOM 147 N THR A 9 -8.199 -6.189 10.278 1.00 18.33 N ATOM 148 CA THR A 9 -8.743 -7.461 10.759 1.00 19.24 C ATOM 149 C THR A 9 -7.892 -8.696 10.348 1.00 19.48 C ATOM 150 O THR A 9 -8.214 -9.851 10.645 1.00 23.14 O ATOM 151 CB THR A 9 -10.197 -7.738 10.332 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.423 -7.534 8.930 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.188 -6.817 10.996 1.00 19.70 C ATOM 0 H THR A 9 -8.570 -5.892 9.375 1.00 18.33 H new ATOM 0 HA THR A 9 -8.712 -7.330 11.841 1.00 19.24 H new ATOM 0 HB THR A 9 -10.341 -8.779 10.621 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.360 -7.726 8.718 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.195 -7.060 10.656 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.131 -6.940 12.078 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.956 -5.784 10.735 1.00 19.70 H new ATOM 161 N GLY A 10 -6.702 -8.481 9.740 1.00 19.43 N ATOM 162 CA GLY A 10 -5.527 -9.433 9.863 1.00 18.74 C ATOM 163 C GLY A 10 -5.083 -10.070 8.607 1.00 17.62 C ATOM 164 O GLY A 10 -4.087 -10.734 8.516 1.00 19.74 O ATOM 0 H GLY A 10 -6.511 -7.666 9.157 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.685 -8.888 10.289 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.791 -10.217 10.572 1.00 18.74 H new ATOM 168 N LYS A 11 -5.826 -9.785 7.494 1.00 13.56 N ATOM 169 CA LYS A 11 -5.587 -10.500 6.298 1.00 11.91 C ATOM 170 C LYS A 11 -4.291 -10.070 5.658 1.00 10.18 C ATOM 171 O LYS A 11 -4.120 -8.953 5.174 1.00 9.10 O ATOM 172 CB LYS A 11 -6.778 -10.316 5.274 1.00 13.43 C ATOM 173 CG LYS A 11 -6.664 -11.214 4.006 1.00 16.69 C ATOM 174 CD LYS A 11 -7.723 -10.893 2.985 1.00 17.92 C ATOM 175 CE LYS A 11 -7.532 -11.788 1.783 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.452 -11.623 0.679 1.00 21.93 N ATOM 0 H LYS A 11 -6.562 -9.080 7.444 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.514 -11.555 6.561 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.717 -10.537 5.781 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.821 -9.272 4.965 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.679 -11.084 3.558 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.747 -12.261 4.296 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.715 -11.042 3.412 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.657 -9.846 2.690 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.521 -11.634 1.405 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.592 -12.823 2.120 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.936 -12.524 0.493 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.155 -10.895 0.919 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.927 -11.330 -0.170 1.00 21.93 H new ATOM 190 N THR A 12 -3.338 -11.069 5.600 1.00 9.63 N ATOM 191 CA THR A 12 -2.080 -10.917 4.986 1.00 9.85 C ATOM 192 C THR A 12 -2.060 -11.344 3.547 1.00 11.66 C ATOM 193 O THR A 12 -2.247 -12.556 3.276 1.00 12.33 O ATOM 194 CB THR A 12 -0.894 -11.549 5.728 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.874 -11.219 7.100 1.00 10.91 O ATOM 196 CG2 THR A 12 0.444 -11.103 5.123 1.00 9.63 C ATOM 0 H THR A 12 -3.483 -11.995 6.003 1.00 9.63 H new ATOM 0 HA THR A 12 -1.936 -9.838 5.039 1.00 9.85 H new ATOM 0 HB THR A 12 -1.024 -12.626 5.619 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.103 -11.646 7.528 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.264 -11.568 5.671 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.489 -11.405 4.077 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.531 -10.019 5.191 1.00 9.63 H new ATOM 204 N ILE A 13 -1.761 -10.386 2.600 1.00 10.42 N ATOM 205 CA ILE A 13 -1.661 -10.723 1.171 1.00 11.84 C ATOM 206 C ILE A 13 -0.311 -10.381 0.696 1.00 10.55 C ATOM 207 O ILE A 13 0.357 -9.528 1.289 1.00 11.92 O ATOM 208 CB ILE A 13 -2.728 -10.060 0.327 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.757 -8.549 0.609 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.055 -10.844 0.613 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.384 -7.816 -0.622 1.00 16.46 C ATOM 0 H ILE A 13 -1.593 -9.403 2.815 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.833 -11.794 1.063 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.542 -10.112 -0.746 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.340 -8.344 1.507 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.748 -8.180 0.793 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.867 -10.410 0.029 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.927 -11.890 0.335 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.295 -10.778 1.674 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.409 -6.743 -0.432 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.782 -8.014 -1.509 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.399 -8.180 -0.784 1.00 16.46 H new ATOM 223 N THR A 14 0.248 -11.116 -0.272 1.00 9.39 N ATOM 224 CA THR A 14 1.688 -11.013 -0.580 1.00 9.63 C ATOM 225 C THR A 14 1.815 -10.654 -2.042 1.00 11.20 C ATOM 226 O THR A 14 1.125 -11.214 -2.886 1.00 11.63 O ATOM 227 CB THR A 14 2.467 -12.336 -0.378 1.00 10.38 C ATOM 228 OG1 THR A 14 2.389 -12.752 0.998 1.00 16.30 O ATOM 229 CG2 THR A 14 3.919 -12.195 -0.677 1.00 11.66 C ATOM 0 H THR A 14 -0.263 -11.782 -0.852 1.00 9.39 H new ATOM 0 HA THR A 14 2.108 -10.271 0.099 1.00 9.63 H new ATOM 0 HB THR A 14 2.012 -13.055 -1.059 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.883 -13.590 1.115 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.418 -13.151 -0.519 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.049 -11.885 -1.714 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.355 -11.445 -0.017 1.00 11.66 H new ATOM 237 N LEU A 15 2.742 -9.761 -2.335 1.00 8.29 N ATOM 238 CA LEU A 15 3.087 -9.221 -3.591 1.00 9.03 C ATOM 239 C LEU A 15 4.498 -8.749 -3.615 1.00 8.59 C ATOM 240 O LEU A 15 5.210 -8.761 -2.616 1.00 7.79 O ATOM 241 CB LEU A 15 2.053 -8.172 -4.036 1.00 11.08 C ATOM 242 CG LEU A 15 1.824 -7.025 -3.017 1.00 15.79 C ATOM 243 CD1 LEU A 15 2.691 -5.826 -3.311 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.339 -6.661 -2.947 1.00 15.27 C ATOM 0 H LEU A 15 3.325 -9.367 -1.597 1.00 8.29 H new ATOM 0 HA LEU A 15 3.047 -10.011 -4.341 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.376 -7.741 -4.984 1.00 11.08 H new ATOM 0 HB3 LEU A 15 1.102 -8.672 -4.221 1.00 11.08 H new ATOM 0 HG LEU A 15 2.127 -7.383 -2.033 1.00 15.79 H new ATOM 0 HD11 LEU A 15 2.498 -5.048 -2.573 1.00 15.88 H new ATOM 0 HD12 LEU A 15 3.741 -6.116 -3.266 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.462 -5.447 -4.307 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.196 -5.855 -2.228 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.003 -6.336 -3.930 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.235 -7.533 -2.634 1.00 15.27 H new ATOM 256 N GLU A 16 5.012 -8.409 -4.835 1.00 11.04 N ATOM 257 CA GLU A 16 6.373 -8.062 -5.065 1.00 11.50 C ATOM 258 C GLU A 16 6.462 -6.731 -5.702 1.00 10.13 C ATOM 259 O GLU A 16 5.486 -6.294 -6.381 1.00 9.83 O ATOM 260 CB GLU A 16 7.100 -9.077 -5.976 1.00 17.22 C ATOM 261 CG GLU A 16 7.413 -10.434 -5.267 1.00 23.33 C ATOM 262 CD GLU A 16 8.421 -11.293 -6.030 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.528 -10.835 -6.381 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.091 -12.529 -6.269 1.00 28.86 O ATOM 0 H GLU A 16 4.443 -8.380 -5.681 1.00 11.04 H new ATOM 0 HA GLU A 16 6.857 -8.062 -4.088 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.486 -9.269 -6.856 1.00 17.22 H new ATOM 0 HB3 GLU A 16 8.033 -8.636 -6.328 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.799 -10.234 -4.267 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.486 -10.995 -5.145 1.00 23.33 H new ATOM 271 N VAL A 17 7.527 -5.988 -5.435 1.00 8.99 N ATOM 272 CA VAL A 17 7.641 -4.555 -5.626 1.00 8.85 C ATOM 273 C VAL A 17 9.121 -4.247 -5.909 1.00 8.04 C ATOM 274 O VAL A 17 9.999 -5.065 -5.685 1.00 8.99 O ATOM 275 CB VAL A 17 7.176 -3.763 -4.407 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.649 -3.931 -4.162 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.997 -4.198 -3.172 1.00 10.54 C ATOM 0 H VAL A 17 8.382 -6.396 -5.058 1.00 8.99 H new ATOM 0 HA VAL A 17 6.998 -4.256 -6.454 1.00 8.85 H new ATOM 0 HB VAL A 17 7.346 -2.702 -4.591 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.355 -3.353 -3.286 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.099 -3.575 -5.033 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.421 -4.984 -3.995 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.668 -3.634 -2.299 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.849 -5.263 -2.993 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.054 -4.004 -3.351 1.00 10.54 H new ATOM 287 N GLU A 18 9.447 -3.113 -6.474 1.00 7.29 N ATOM 288 CA GLU A 18 10.770 -2.630 -6.436 1.00 7.08 C ATOM 289 C GLU A 18 10.805 -1.448 -5.441 1.00 6.45 C ATOM 290 O GLU A 18 9.761 -0.821 -5.182 1.00 5.28 O ATOM 291 CB GLU A 18 11.304 -2.077 -7.745 1.00 10.28 C ATOM 292 CG GLU A 18 11.248 -3.149 -8.858 1.00 12.65 C ATOM 293 CD GLU A 18 12.133 -4.348 -8.583 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.341 -4.160 -8.193 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.680 -5.533 -8.735 1.00 18.17 O ATOM 0 H GLU A 18 8.790 -2.511 -6.970 1.00 7.29 H new ATOM 0 HA GLU A 18 11.386 -3.488 -6.168 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.719 -1.207 -8.043 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.332 -1.740 -7.610 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.218 -3.486 -8.976 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.546 -2.696 -9.804 1.00 12.65 H new ATOM 302 N PRO A 19 11.870 -1.023 -4.869 1.00 7.24 N ATOM 303 CA PRO A 19 11.986 0.051 -3.879 1.00 7.07 C ATOM 304 C PRO A 19 11.576 1.370 -4.514 1.00 6.65 C ATOM 305 O PRO A 19 11.062 2.204 -3.795 1.00 6.37 O ATOM 306 CB PRO A 19 13.474 0.070 -3.599 1.00 7.61 C ATOM 307 CG PRO A 19 13.925 -1.419 -3.724 1.00 8.16 C ATOM 308 CD PRO A 19 13.061 -1.966 -4.880 1.00 7.49 C ATOM 0 HA PRO A 19 11.368 -0.093 -2.993 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.002 0.704 -4.311 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.684 0.464 -2.605 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.989 -1.498 -3.947 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.752 -1.969 -2.799 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.592 -1.940 -5.832 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.762 -3.000 -4.710 1.00 7.49 H new ATOM 316 N SER A 20 11.871 1.554 -5.772 1.00 6.80 N ATOM 317 CA SER A 20 11.489 2.702 -6.549 1.00 6.28 C ATOM 318 C SER A 20 10.223 2.560 -7.354 1.00 8.45 C ATOM 319 O SER A 20 9.891 3.226 -8.336 1.00 7.26 O ATOM 320 CB SER A 20 12.620 3.148 -7.436 1.00 8.57 C ATOM 321 OG SER A 20 12.883 2.055 -8.350 1.00 11.13 O ATOM 0 H SER A 20 12.410 0.875 -6.309 1.00 6.80 H new ATOM 0 HA SER A 20 11.263 3.464 -5.803 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.352 4.053 -7.981 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.506 3.382 -6.846 1.00 8.57 H new ATOM 0 HG SER A 20 13.616 2.301 -8.952 1.00 11.13 H new ATOM 327 N ASP A 21 9.268 1.685 -6.944 1.00 7.50 N ATOM 328 CA ASP A 21 7.853 1.666 -7.397 1.00 7.70 C ATOM 329 C ASP A 21 7.178 2.558 -6.457 1.00 7.08 C ATOM 330 O ASP A 21 7.328 2.481 -5.214 1.00 8.11 O ATOM 331 CB ASP A 21 7.166 0.296 -7.341 1.00 11.00 C ATOM 332 CG ASP A 21 7.671 -0.686 -8.386 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.525 -0.368 -9.242 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.178 -1.913 -8.358 1.00 14.36 O ATOM 0 H ASP A 21 9.469 0.949 -6.267 1.00 7.50 H new ATOM 0 HA ASP A 21 7.808 1.954 -8.447 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.314 -0.134 -6.350 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.093 0.432 -7.473 1.00 11.00 H new ATOM 339 N THR A 22 6.360 3.426 -7.020 1.00 5.37 N ATOM 340 CA THR A 22 5.487 4.390 -6.343 1.00 6.01 C ATOM 341 C THR A 22 4.288 3.806 -5.486 1.00 8.01 C ATOM 342 O THR A 22 3.719 2.748 -5.843 1.00 8.11 O ATOM 343 CB THR A 22 4.903 5.429 -7.210 1.00 8.92 C ATOM 344 OG1 THR A 22 4.206 4.840 -8.316 1.00 10.22 O ATOM 345 CG2 THR A 22 6.032 6.252 -7.789 1.00 9.65 C ATOM 0 H THR A 22 6.275 3.488 -8.035 1.00 5.37 H new ATOM 0 HA THR A 22 6.227 4.816 -5.666 1.00 6.01 H new ATOM 0 HB THR A 22 4.214 6.029 -6.616 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.825 5.548 -8.877 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.622 7.028 -8.435 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.597 6.714 -6.980 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.691 5.607 -8.370 1.00 9.65 H new ATOM 353 N ILE A 23 3.793 4.496 -4.478 1.00 8.32 N ATOM 354 CA ILE A 23 2.543 4.048 -3.817 1.00 9.92 C ATOM 355 C ILE A 23 1.385 3.985 -4.731 1.00 10.01 C ATOM 356 O ILE A 23 0.524 3.134 -4.640 1.00 8.71 O ATOM 357 CB ILE A 23 2.307 4.946 -2.556 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.427 4.677 -1.506 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.873 4.911 -1.999 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.123 3.393 -0.804 1.00 12.30 C ATOM 0 H ILE A 23 4.207 5.345 -4.094 1.00 8.32 H new ATOM 0 HA ILE A 23 2.658 3.013 -3.495 1.00 9.92 H new ATOM 0 HB ILE A 23 2.392 5.987 -2.868 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.399 4.620 -1.996 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.479 5.497 -0.790 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.805 5.562 -1.128 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.177 5.255 -2.764 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.620 3.891 -1.710 1.00 10.90 H new ATOM 0 HD11 ILE A 23 3.898 3.190 -0.065 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.157 3.471 -0.305 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.092 2.580 -1.530 1.00 12.30 H new ATOM 372 N GLU A 24 1.277 4.816 -5.809 1.00 9.54 N ATOM 373 CA GLU A 24 0.302 4.591 -6.883 1.00 11.81 C ATOM 374 C GLU A 24 0.338 3.201 -7.561 1.00 11.14 C ATOM 375 O GLU A 24 -0.652 2.544 -7.842 1.00 10.62 O ATOM 376 CB GLU A 24 0.566 5.715 -7.811 1.00 19.24 C ATOM 377 CG GLU A 24 -0.346 5.758 -9.031 1.00 27.76 C ATOM 378 CD GLU A 24 -0.122 7.073 -9.672 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.645 8.087 -9.212 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.740 7.124 -10.653 1.00 34.80 O ATOM 0 H GLU A 24 1.859 5.643 -5.943 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.715 4.575 -6.492 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.464 6.652 -7.264 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.601 5.655 -8.149 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.113 4.945 -9.719 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.390 5.640 -8.740 1.00 27.76 H new ATOM 387 N ASN A 25 1.546 2.650 -7.783 1.00 9.43 N ATOM 388 CA ASN A 25 1.771 1.348 -8.307 1.00 10.96 C ATOM 389 C ASN A 25 1.437 0.240 -7.399 1.00 9.68 C ATOM 390 O ASN A 25 0.812 -0.747 -7.810 1.00 9.33 O ATOM 391 CB ASN A 25 3.224 1.183 -8.926 1.00 16.78 C ATOM 392 CG ASN A 25 3.126 0.166 -10.092 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.430 -1.010 -10.010 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.491 0.643 -11.211 1.00 24.70 N ATOM 0 H ASN A 25 2.413 3.148 -7.583 1.00 9.43 H new ATOM 0 HA ASN A 25 1.049 1.268 -9.120 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.598 2.142 -9.285 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.925 0.831 -8.169 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.271 0.011 -11.981 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.239 1.629 -11.273 1.00 24.70 H new ATOM 401 N VAL A 26 1.779 0.342 -6.110 1.00 6.52 N ATOM 402 CA VAL A 26 1.368 -0.553 -5.039 1.00 5.53 C ATOM 403 C VAL A 26 -0.149 -0.616 -4.907 1.00 4.42 C ATOM 404 O VAL A 26 -0.696 -1.676 -4.737 1.00 3.40 O ATOM 405 CB VAL A 26 2.052 -0.149 -3.700 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.644 -1.103 -2.580 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.595 -0.141 -3.813 1.00 8.12 C ATOM 0 H VAL A 26 2.382 1.093 -5.775 1.00 6.52 H new ATOM 0 HA VAL A 26 1.699 -1.560 -5.293 1.00 5.53 H new ATOM 0 HB VAL A 26 1.717 0.863 -3.470 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.132 -0.805 -1.652 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.562 -1.069 -2.449 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.946 -2.118 -2.839 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.028 0.147 -2.855 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.945 -1.137 -4.085 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.900 0.573 -4.578 1.00 8.12 H new ATOM 417 N LYS A 27 -0.928 0.563 -4.872 1.00 2.64 N ATOM 418 CA LYS A 27 -2.391 0.429 -4.864 1.00 4.14 C ATOM 419 C LYS A 27 -2.977 -0.292 -6.106 1.00 5.58 C ATOM 420 O LYS A 27 -3.972 -0.995 -5.974 1.00 4.11 O ATOM 421 CB LYS A 27 -3.099 1.745 -4.612 1.00 3.97 C ATOM 422 CG LYS A 27 -2.659 2.362 -3.342 1.00 7.45 C ATOM 423 CD LYS A 27 -3.376 3.685 -3.053 1.00 9.02 C ATOM 424 CE LYS A 27 -3.221 4.790 -4.088 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.899 6.059 -3.730 1.00 15.47 N ATOM 0 H LYS A 27 -0.565 1.516 -4.851 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.591 -0.226 -4.016 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.902 2.429 -5.437 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.176 1.580 -4.584 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.841 1.667 -2.522 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.584 2.536 -3.380 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.439 3.476 -2.935 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.018 4.064 -2.096 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.159 4.988 -4.235 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.615 4.437 -5.041 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.413 6.423 -4.557 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.569 5.887 -2.953 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.191 6.758 -3.428 1.00 15.47 H new ATOM 439 N ALA A 28 -2.328 -0.148 -7.276 1.00 6.61 N ATOM 440 CA ALA A 28 -2.743 -0.929 -8.462 1.00 7.74 C ATOM 441 C ALA A 28 -2.461 -2.467 -8.256 1.00 9.17 C ATOM 442 O ALA A 28 -3.250 -3.342 -8.551 1.00 11.45 O ATOM 443 CB ALA A 28 -2.068 -0.453 -9.735 1.00 7.68 C ATOM 0 H ALA A 28 -1.539 0.480 -7.427 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.816 -0.770 -8.573 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.407 -1.059 -10.575 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.324 0.591 -9.914 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.987 -0.549 -9.631 1.00 7.68 H new ATOM 449 N LYS A 29 -1.266 -2.838 -7.660 1.00 8.96 N ATOM 450 CA LYS A 29 -0.993 -4.200 -7.255 1.00 7.90 C ATOM 451 C LYS A 29 -1.996 -4.768 -6.321 1.00 6.92 C ATOM 452 O LYS A 29 -2.436 -5.925 -6.457 1.00 6.87 O ATOM 453 CB LYS A 29 0.438 -4.367 -6.715 1.00 10.28 C ATOM 454 CG LYS A 29 1.566 -4.157 -7.669 1.00 14.94 C ATOM 455 CD LYS A 29 2.999 -4.238 -7.108 1.00 19.69 C ATOM 456 CE LYS A 29 4.072 -4.038 -8.239 1.00 22.63 C ATOM 457 NZ LYS A 29 4.537 -5.299 -8.830 1.00 24.98 N ATOM 0 H LYS A 29 -0.505 -2.186 -7.467 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.078 -4.787 -8.169 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.567 -3.673 -5.885 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.527 -5.373 -6.306 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.475 -4.896 -8.465 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.440 -3.176 -8.128 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.133 -3.477 -6.339 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.149 -5.206 -6.629 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.649 -3.411 -9.024 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.927 -3.501 -7.828 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.254 -5.098 -9.556 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.953 -5.897 -8.088 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.733 -5.796 -9.265 1.00 24.98 H new ATOM 471 N ILE A 30 -2.423 -3.984 -5.298 1.00 4.57 N ATOM 472 CA ILE A 30 -3.450 -4.434 -4.374 1.00 5.58 C ATOM 473 C ILE A 30 -4.804 -4.460 -5.012 1.00 7.26 C ATOM 474 O ILE A 30 -5.677 -5.260 -4.599 1.00 9.46 O ATOM 475 CB ILE A 30 -3.531 -3.534 -3.156 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.218 -3.646 -2.296 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.635 -3.997 -2.222 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.073 -2.404 -1.410 1.00 2.00 C ATOM 0 H ILE A 30 -2.065 -3.048 -5.108 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.164 -5.444 -4.079 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.698 -2.524 -3.530 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.252 -4.543 -1.678 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.351 -3.742 -2.949 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.677 -3.339 -1.354 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.590 -3.969 -2.746 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.431 -5.016 -1.895 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.163 -2.485 -0.816 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.019 -1.514 -2.037 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.934 -2.328 -0.746 1.00 2.00 H new ATOM 490 N GLN A 31 -5.158 -3.643 -6.061 1.00 7.06 N ATOM 491 CA GLN A 31 -6.397 -3.688 -6.809 1.00 8.67 C ATOM 492 C GLN A 31 -6.322 -5.015 -7.562 1.00 10.90 C ATOM 493 O GLN A 31 -7.369 -5.649 -7.669 1.00 9.63 O ATOM 494 CB GLN A 31 -6.621 -2.524 -7.841 1.00 9.12 C ATOM 495 CG GLN A 31 -7.873 -2.780 -8.693 1.00 10.76 C ATOM 496 CD GLN A 31 -8.118 -1.635 -9.638 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.043 -0.856 -9.488 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.129 -1.368 -10.471 1.00 14.76 N ATOM 0 H GLN A 31 -4.533 -2.911 -6.398 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.232 -3.582 -6.116 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.725 -1.577 -7.311 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.748 -2.433 -8.488 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.752 -3.704 -9.258 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.739 -2.914 -8.045 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.363 -2.032 -10.583 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.131 -0.497 -11.002 1.00 14.76 H new ATOM 507 N ASP A 32 -5.175 -5.392 -8.074 1.00 10.93 N ATOM 508 CA ASP A 32 -4.934 -6.603 -8.855 1.00 14.01 C ATOM 509 C ASP A 32 -5.179 -7.910 -8.124 1.00 14.04 C ATOM 510 O ASP A 32 -5.828 -8.813 -8.606 1.00 13.39 O ATOM 511 CB ASP A 32 -3.470 -6.644 -9.392 1.00 18.01 C ATOM 512 CG ASP A 32 -3.344 -7.575 -10.560 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.348 -7.714 -11.321 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.328 -8.302 -10.676 1.00 26.29 O ATOM 0 H ASP A 32 -4.329 -4.835 -7.955 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.666 -6.533 -9.659 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.161 -5.642 -9.688 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.797 -6.963 -8.596 1.00 18.01 H new ATOM 519 N LYS A 33 -4.741 -8.002 -6.846 1.00 14.22 N ATOM 520 CA LYS A 33 -5.038 -9.046 -5.867 1.00 14.00 C ATOM 521 C LYS A 33 -6.491 -9.104 -5.410 1.00 12.37 C ATOM 522 O LYS A 33 -7.245 -10.094 -5.582 1.00 12.17 O ATOM 523 CB LYS A 33 -4.112 -8.942 -4.617 1.00 18.62 C ATOM 524 CG LYS A 33 -2.588 -9.005 -4.965 1.00 24.00 C ATOM 525 CD LYS A 33 -2.096 -10.375 -5.441 1.00 27.61 C ATOM 526 CE LYS A 33 -0.588 -10.486 -5.738 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.109 -11.793 -6.185 1.00 30.06 N ATOM 0 H LYS A 33 -4.125 -7.289 -6.454 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.843 -9.973 -6.406 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.320 -8.007 -4.097 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.353 -9.751 -3.927 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.376 -8.269 -5.740 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.016 -8.715 -4.084 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.352 -11.114 -4.682 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.645 -10.642 -6.344 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.335 -9.750 -6.501 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.041 -10.212 -4.836 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.916 -11.748 -6.354 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.309 -12.505 -5.453 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.593 -12.057 -7.067 1.00 30.06 H new ATOM 541 N GLU A 34 -6.947 -7.923 -4.912 1.00 10.11 N ATOM 542 CA GLU A 34 -8.181 -7.901 -4.110 1.00 10.07 C ATOM 543 C GLU A 34 -9.432 -7.345 -4.747 1.00 9.32 C ATOM 544 O GLU A 34 -10.544 -7.451 -4.224 1.00 11.61 O ATOM 545 CB GLU A 34 -8.026 -7.126 -2.759 1.00 14.77 C ATOM 546 CG GLU A 34 -7.021 -7.784 -1.779 1.00 18.75 C ATOM 547 CD GLU A 34 -7.662 -8.944 -1.024 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.837 -10.024 -1.594 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.915 -8.738 0.207 1.00 21.95 O ATOM 0 H GLU A 34 -6.497 -7.018 -5.047 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.319 -8.974 -3.979 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.702 -6.107 -2.969 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.000 -7.057 -2.275 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.153 -8.143 -2.332 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.662 -7.039 -1.069 1.00 18.75 H new ATOM 556 N GLY A 35 -9.317 -6.683 -5.871 1.00 7.22 N ATOM 557 CA GLY A 35 -10.344 -5.960 -6.624 1.00 6.29 C ATOM 558 C GLY A 35 -10.720 -4.610 -6.209 1.00 6.93 C ATOM 559 O GLY A 35 -11.657 -4.035 -6.730 1.00 7.41 O ATOM 0 H GLY A 35 -8.413 -6.624 -6.340 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.011 -5.903 -7.660 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.248 -6.569 -6.613 1.00 6.29 H new ATOM 563 N ILE A 36 -9.966 -4.122 -5.232 1.00 5.86 N ATOM 564 CA ILE A 36 -10.371 -2.856 -4.518 1.00 6.07 C ATOM 565 C ILE A 36 -9.855 -1.582 -5.281 1.00 6.36 C ATOM 566 O ILE A 36 -8.653 -1.416 -5.524 1.00 6.18 O ATOM 567 CB ILE A 36 -9.813 -2.800 -3.113 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.013 -4.129 -2.342 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.430 -1.556 -2.441 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.028 -4.285 -1.155 1.00 9.49 C ATOM 0 H ILE A 36 -9.097 -4.544 -4.904 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.460 -2.865 -4.484 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.728 -2.693 -3.118 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.036 -4.178 -1.969 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.884 -4.966 -3.029 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.057 -1.471 -1.420 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.154 -0.664 -3.004 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.516 -1.653 -2.424 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.213 -5.233 -0.651 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.004 -4.266 -1.527 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.174 -3.466 -0.451 1.00 9.49 H new ATOM 582 N PRO A 37 -10.689 -0.613 -5.620 1.00 8.65 N ATOM 583 CA PRO A 37 -10.328 0.588 -6.280 1.00 9.18 C ATOM 584 C PRO A 37 -9.280 1.501 -5.646 1.00 9.85 C ATOM 585 O PRO A 37 -9.455 1.828 -4.488 1.00 8.51 O ATOM 586 CB PRO A 37 -11.644 1.418 -6.278 1.00 11.42 C ATOM 587 CG PRO A 37 -12.700 0.334 -6.449 1.00 9.27 C ATOM 588 CD PRO A 37 -12.098 -0.870 -5.716 1.00 8.33 C ATOM 0 HA PRO A 37 -9.883 0.283 -7.227 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.775 1.973 -5.349 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.670 2.145 -7.090 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.655 0.632 -6.015 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.882 0.114 -7.501 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.541 -0.986 -4.727 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.289 -1.794 -6.261 1.00 8.33 H new ATOM 596 N PRO A 38 -8.216 1.981 -6.247 1.00 8.71 N ATOM 597 CA PRO A 38 -7.174 2.711 -5.449 1.00 9.08 C ATOM 598 C PRO A 38 -7.563 4.070 -4.808 1.00 9.28 C ATOM 599 O PRO A 38 -6.828 4.622 -3.953 1.00 6.50 O ATOM 600 CB PRO A 38 -6.050 2.894 -6.451 1.00 10.31 C ATOM 601 CG PRO A 38 -6.246 1.729 -7.456 1.00 10.81 C ATOM 602 CD PRO A 38 -7.728 1.638 -7.560 1.00 12.00 C ATOM 0 HA PRO A 38 -6.941 2.128 -4.558 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.112 3.863 -6.947 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.074 2.844 -5.969 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.784 1.943 -8.420 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.807 0.800 -7.091 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.113 2.323 -8.316 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.043 0.635 -7.848 1.00 12.00 H new ATOM 610 N ASP A 39 -8.746 4.593 -5.148 1.00 11.20 N ATOM 611 CA ASP A 39 -9.336 5.798 -4.589 1.00 14.96 C ATOM 612 C ASP A 39 -10.222 5.367 -3.351 1.00 13.99 C ATOM 613 O ASP A 39 -10.733 6.225 -2.560 1.00 13.75 O ATOM 614 CB ASP A 39 -10.200 6.471 -5.692 1.00 24.16 C ATOM 615 CG ASP A 39 -9.294 6.907 -6.858 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.426 7.781 -6.654 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.467 6.375 -7.986 1.00 35.55 O ATOM 0 H ASP A 39 -9.341 4.161 -5.855 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.580 6.510 -4.257 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.960 5.776 -6.048 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.724 7.334 -5.282 1.00 24.16 H new ATOM 622 N GLN A 40 -10.502 4.045 -3.095 1.00 11.60 N ATOM 623 CA GLN A 40 -11.044 3.611 -1.706 1.00 10.76 C ATOM 624 C GLN A 40 -10.058 3.035 -0.800 1.00 8.01 C ATOM 625 O GLN A 40 -10.288 2.707 0.385 1.00 8.96 O ATOM 626 CB GLN A 40 -12.135 2.492 -1.898 1.00 11.14 C ATOM 627 CG GLN A 40 -13.332 2.967 -2.723 1.00 14.85 C ATOM 628 CD GLN A 40 -14.609 2.046 -2.535 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.066 1.369 -3.421 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.040 1.956 -1.251 1.00 18.16 N ATOM 0 H GLN A 40 -10.380 3.287 -3.766 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.416 4.535 -1.264 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.682 1.629 -2.387 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.483 2.158 -0.920 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.581 3.989 -2.439 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.056 2.988 -3.777 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.626 2.548 -0.531 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.778 1.296 -1.006 1.00 18.16 H new ATOM 639 N GLN A 41 -8.859 2.795 -1.379 1.00 6.52 N ATOM 640 CA GLN A 41 -7.734 2.311 -0.572 1.00 3.87 C ATOM 641 C GLN A 41 -7.112 3.502 0.186 1.00 4.79 C ATOM 642 O GLN A 41 -7.130 4.693 -0.248 1.00 6.34 O ATOM 643 CB GLN A 41 -6.657 1.554 -1.400 1.00 4.20 C ATOM 644 CG GLN A 41 -7.082 0.207 -2.083 1.00 3.20 C ATOM 645 CD GLN A 41 -5.935 -0.344 -2.844 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.778 -0.119 -2.436 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.182 -1.090 -3.918 1.00 7.13 N ATOM 0 H GLN A 41 -8.656 2.926 -2.370 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.126 1.578 0.133 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.297 2.227 -2.178 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.813 1.346 -0.743 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.409 -0.508 -1.329 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.927 0.376 -2.750 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.144 -1.249 -4.218 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.410 -1.502 -4.441 1.00 7.13 H new ATOM 656 N ARG A 42 -6.504 3.231 1.347 1.00 5.73 N ATOM 657 CA ARG A 42 -5.590 4.094 2.083 1.00 6.97 C ATOM 658 C ARG A 42 -4.484 3.289 2.603 1.00 7.15 C ATOM 659 O ARG A 42 -4.677 2.090 2.959 1.00 7.33 O ATOM 660 CB ARG A 42 -6.293 4.654 3.293 1.00 13.23 C ATOM 661 CG ARG A 42 -7.140 5.931 2.916 1.00 21.27 C ATOM 662 CD ARG A 42 -8.054 6.349 4.058 1.00 26.14 C ATOM 663 NE ARG A 42 -8.529 7.771 3.875 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.950 8.513 4.855 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.309 7.966 6.014 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.069 9.834 4.754 1.00 36.39 N ATOM 0 H ARG A 42 -6.652 2.342 1.824 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.244 4.883 1.415 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.946 3.894 3.722 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.559 4.912 4.057 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.469 6.753 2.665 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.737 5.724 2.028 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.912 5.678 4.107 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.524 6.258 5.006 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.519 8.168 2.936 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.255 6.955 6.139 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.638 8.558 6.777 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.825 10.303 3.881 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.404 10.378 5.549 1.00 36.39 H new ATOM 680 N LEU A 43 -3.258 3.790 2.556 1.00 4.65 N ATOM 681 CA LEU A 43 -2.058 2.999 2.850 1.00 3.51 C ATOM 682 C LEU A 43 -1.264 3.535 3.949 1.00 5.56 C ATOM 683 O LEU A 43 -0.915 4.690 4.070 1.00 4.19 O ATOM 684 CB LEU A 43 -1.148 2.766 1.594 1.00 3.74 C ATOM 685 CG LEU A 43 -1.521 1.580 0.685 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.756 1.731 -0.610 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.425 0.212 1.359 1.00 6.41 C ATOM 0 H LEU A 43 -3.060 4.761 2.312 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.449 2.032 3.166 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.159 3.674 0.991 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.123 2.624 1.937 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.586 1.613 0.456 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.000 0.903 -1.276 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.029 2.673 -1.086 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.314 1.726 -0.403 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.705 -0.565 0.647 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.402 0.044 1.696 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.099 0.180 2.215 1.00 6.41 H new ATOM 699 N ILE A 44 -0.912 2.718 4.939 1.00 4.58 N ATOM 700 CA ILE A 44 -0.350 3.175 6.191 1.00 5.55 C ATOM 701 C ILE A 44 0.938 2.472 6.412 1.00 5.46 C ATOM 702 O ILE A 44 1.120 1.304 6.171 1.00 6.04 O ATOM 703 CB ILE A 44 -1.242 2.950 7.451 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.671 3.280 7.125 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.801 3.739 8.667 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.933 4.761 6.808 1.00 13.90 C ATOM 0 H ILE A 44 -1.014 1.705 4.885 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.243 4.255 6.086 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.137 1.898 7.715 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.982 2.679 6.270 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.298 2.986 7.967 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.471 3.528 9.500 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.215 3.453 8.937 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.829 4.805 8.439 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.990 4.904 6.585 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.658 5.371 7.668 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.337 5.059 5.946 1.00 13.90 H new ATOM 718 N PHE A 45 1.898 3.201 7.046 1.00 6.75 N ATOM 719 CA PHE A 45 3.076 2.566 7.608 1.00 4.70 C ATOM 720 C PHE A 45 3.654 3.544 8.668 1.00 6.34 C ATOM 721 O PHE A 45 3.592 4.716 8.399 1.00 5.45 O ATOM 722 CB PHE A 45 4.008 2.123 6.485 1.00 5.51 C ATOM 723 CG PHE A 45 5.361 1.693 6.933 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.325 2.668 7.127 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.665 0.365 7.203 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.582 2.305 7.540 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.949 -0.018 7.580 1.00 6.68 C ATOM 728 CZ PHE A 45 7.949 0.959 7.788 1.00 6.84 C ATOM 0 H PHE A 45 1.861 4.213 7.169 1.00 6.75 H new ATOM 0 HA PHE A 45 2.870 1.635 8.137 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.540 1.299 5.946 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.119 2.945 5.777 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.089 3.708 6.954 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.891 -0.384 7.119 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.323 3.078 7.682 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.182 -1.064 7.714 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.942 0.693 8.119 1.00 6.84 H new ATOM 738 N ALA A 46 4.221 3.064 9.796 1.00 6.53 N ATOM 739 CA ALA A 46 4.883 3.912 10.806 1.00 7.15 C ATOM 740 C ALA A 46 4.226 5.235 11.127 1.00 9.00 C ATOM 741 O ALA A 46 4.840 6.304 11.070 1.00 11.15 O ATOM 742 CB ALA A 46 6.348 4.155 10.441 1.00 8.99 C ATOM 0 H ALA A 46 4.231 2.071 10.031 1.00 6.53 H new ATOM 0 HA ALA A 46 4.787 3.323 11.718 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.813 4.783 11.201 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.873 3.201 10.387 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.404 4.655 9.474 1.00 8.99 H new ATOM 748 N GLY A 47 2.845 5.244 11.366 1.00 9.35 N ATOM 749 CA GLY A 47 2.130 6.407 11.757 1.00 11.68 C ATOM 750 C GLY A 47 1.872 7.496 10.650 1.00 11.14 C ATOM 751 O GLY A 47 1.419 8.671 10.896 1.00 13.93 O ATOM 0 H GLY A 47 2.258 4.415 11.275 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.165 6.093 12.154 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.673 6.879 12.576 1.00 11.68 H new ATOM 755 N LYS A 48 2.173 7.114 9.435 1.00 10.47 N ATOM 756 CA LYS A 48 2.043 7.946 8.230 1.00 8.82 C ATOM 757 C LYS A 48 1.045 7.315 7.333 1.00 7.68 C ATOM 758 O LYS A 48 1.192 6.141 7.015 1.00 6.47 O ATOM 759 CB LYS A 48 3.444 8.148 7.484 1.00 9.74 C ATOM 760 CG LYS A 48 4.494 8.846 8.375 1.00 14.14 C ATOM 761 CD LYS A 48 5.910 8.587 7.770 1.00 16.32 C ATOM 762 CE LYS A 48 7.046 8.888 8.765 1.00 20.04 C ATOM 763 NZ LYS A 48 8.358 8.792 8.075 1.00 23.92 N ATOM 0 H LYS A 48 2.531 6.181 9.233 1.00 10.47 H new ATOM 0 HA LYS A 48 1.708 8.942 8.519 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.827 7.177 7.169 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.289 8.738 6.581 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.295 9.916 8.427 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.442 8.462 9.394 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.979 7.547 7.450 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.039 9.204 6.881 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.918 9.885 9.186 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.010 8.184 9.596 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.122 8.996 8.751 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.480 7.832 7.694 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.392 9.481 7.296 1.00 23.92 H new ATOM 777 N GLN A 49 0.209 8.098 6.740 1.00 8.89 N ATOM 778 CA GLN A 49 -0.578 7.751 5.576 1.00 7.18 C ATOM 779 C GLN A 49 0.268 8.178 4.397 1.00 8.23 C ATOM 780 O GLN A 49 0.920 9.252 4.380 1.00 9.70 O ATOM 781 CB GLN A 49 -1.970 8.399 5.567 1.00 11.67 C ATOM 782 CG GLN A 49 -3.018 7.972 4.525 1.00 15.82 C ATOM 783 CD GLN A 49 -4.371 8.394 4.990 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.225 7.547 5.334 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.715 9.670 5.049 1.00 20.67 N ATOM 0 H GLN A 49 0.038 9.051 7.061 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.800 6.684 5.555 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.408 8.235 6.551 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.825 9.474 5.457 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.794 8.425 3.559 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.989 6.892 4.384 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.047 10.391 4.777 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.648 9.932 5.366 1.00 20.67 H new ATOM 794 N LEU A 50 0.437 7.380 3.287 1.00 6.51 N ATOM 795 CA LEU A 50 1.501 7.623 2.329 1.00 7.41 C ATOM 796 C LEU A 50 1.001 8.417 1.132 1.00 8.27 C ATOM 797 O LEU A 50 -0.211 8.487 0.860 1.00 8.34 O ATOM 798 CB LEU A 50 2.066 6.221 1.902 1.00 7.13 C ATOM 799 CG LEU A 50 2.629 5.328 3.143 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.350 4.091 2.593 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.372 6.049 4.180 1.00 9.11 C ATOM 0 H LEU A 50 -0.157 6.582 3.064 1.00 6.51 H new ATOM 0 HA LEU A 50 2.289 8.227 2.778 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.279 5.663 1.394 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.869 6.369 1.180 1.00 7.13 H new ATOM 0 HG LEU A 50 1.757 5.006 3.712 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.728 3.492 3.421 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.653 3.496 2.003 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.182 4.405 1.963 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.694 5.348 4.950 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.245 6.527 3.736 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.730 6.809 4.626 1.00 9.11 H new ATOM 813 N GLU A 51 1.959 8.948 0.384 1.00 9.43 N ATOM 814 CA GLU A 51 1.696 9.820 -0.749 1.00 11.90 C ATOM 815 C GLU A 51 2.016 9.107 -2.040 1.00 11.49 C ATOM 816 O GLU A 51 3.032 8.445 -2.146 1.00 9.88 O ATOM 817 CB GLU A 51 2.521 11.182 -0.808 1.00 16.56 C ATOM 818 CG GLU A 51 1.784 12.257 -0.085 1.00 26.06 C ATOM 819 CD GLU A 51 2.667 13.445 0.182 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.763 13.396 0.789 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.300 14.550 -0.281 1.00 33.44 O ATOM 0 H GLU A 51 2.952 8.782 0.550 1.00 9.43 H new ATOM 0 HA GLU A 51 0.643 10.071 -0.618 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.505 11.040 -0.361 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.682 11.475 -1.846 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.921 12.568 -0.674 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.402 11.867 0.858 1.00 26.06 H new ATOM 828 N ASP A 52 1.121 9.364 -2.975 1.00 12.71 N ATOM 829 CA ASP A 52 0.894 8.527 -4.165 1.00 16.56 C ATOM 830 C ASP A 52 2.084 8.642 -5.141 1.00 15.83 C ATOM 831 O ASP A 52 2.477 7.708 -5.867 1.00 17.21 O ATOM 832 CB ASP A 52 -0.450 8.965 -4.877 1.00 21.05 C ATOM 833 CG ASP A 52 -1.660 9.105 -3.894 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.132 8.104 -3.374 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.203 10.220 -3.832 1.00 28.37 O ATOM 0 H ASP A 52 0.509 10.179 -2.938 1.00 12.71 H new ATOM 0 HA ASP A 52 0.808 7.486 -3.855 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.290 9.918 -5.382 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.699 8.234 -5.646 1.00 21.05 H new ATOM 840 N GLY A 53 2.681 9.833 -5.189 1.00 15.00 N ATOM 841 CA GLY A 53 3.780 10.114 -6.095 1.00 11.77 C ATOM 842 C GLY A 53 5.092 9.788 -5.447 1.00 11.10 C ATOM 843 O GLY A 53 6.131 9.877 -6.166 1.00 11.25 O ATOM 0 H GLY A 53 2.413 10.623 -4.601 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.664 9.531 -7.008 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.761 11.165 -6.383 1.00 11.77 H new ATOM 847 N ARG A 54 5.113 9.342 -4.187 1.00 8.53 N ATOM 848 CA ARG A 54 6.292 8.932 -3.510 1.00 9.05 C ATOM 849 C ARG A 54 6.414 7.404 -3.665 1.00 8.96 C ATOM 850 O ARG A 54 5.513 6.781 -4.264 1.00 11.60 O ATOM 851 CB ARG A 54 6.351 9.424 -2.044 1.00 7.97 C ATOM 852 CG ARG A 54 6.271 10.906 -1.916 1.00 9.62 C ATOM 853 CD ARG A 54 6.811 11.470 -0.671 1.00 12.20 C ATOM 854 NE ARG A 54 6.391 12.867 -0.476 1.00 18.23 N ATOM 855 CZ ARG A 54 7.153 13.924 -0.793 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.194 13.783 -1.619 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.712 15.138 -0.496 1.00 23.38 N ATOM 0 H ARG A 54 4.272 9.264 -3.615 1.00 8.53 H new ATOM 0 HA ARG A 54 7.164 9.403 -3.963 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.532 8.973 -1.484 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.278 9.076 -1.588 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.802 11.354 -2.756 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.226 11.204 -2.004 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.478 10.869 0.175 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.900 11.417 -0.690 1.00 12.20 H new ATOM 0 HE ARG A 54 5.468 13.041 -0.077 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.413 12.868 -2.012 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.770 14.591 -1.856 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.809 15.254 -0.035 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.275 15.956 -0.728 1.00 23.38 H new ATOM 871 N THR A 55 7.561 6.822 -3.238 1.00 9.05 N ATOM 872 CA THR A 55 7.874 5.477 -3.474 1.00 9.03 C ATOM 873 C THR A 55 8.113 4.804 -2.141 1.00 8.15 C ATOM 874 O THR A 55 7.988 5.410 -1.067 1.00 5.91 O ATOM 875 CB THR A 55 9.213 5.365 -4.253 1.00 11.15 C ATOM 876 OG1 THR A 55 10.307 6.008 -3.539 1.00 11.95 O ATOM 877 CG2 THR A 55 9.142 5.992 -5.640 1.00 11.71 C ATOM 0 H THR A 55 8.278 7.323 -2.714 1.00 9.05 H new ATOM 0 HA THR A 55 7.058 5.023 -4.036 1.00 9.03 H new ATOM 0 HB THR A 55 9.395 4.294 -4.348 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.100 6.957 -3.410 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.106 5.884 -6.138 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.372 5.491 -6.227 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.897 7.050 -5.549 1.00 11.71 H new ATOM 885 N LEU A 56 8.406 3.461 -2.168 1.00 6.91 N ATOM 886 CA LEU A 56 8.692 2.802 -0.886 1.00 8.29 C ATOM 887 C LEU A 56 10.035 3.210 -0.313 1.00 8.05 C ATOM 888 O LEU A 56 10.271 3.240 0.876 1.00 10.17 O ATOM 889 CB LEU A 56 8.677 1.248 -1.160 1.00 6.60 C ATOM 890 CG LEU A 56 7.355 0.734 -1.683 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.371 -0.751 -2.066 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.226 0.935 -0.679 1.00 8.64 C ATOM 0 H LEU A 56 8.445 2.871 -2.999 1.00 6.91 H new ATOM 0 HA LEU A 56 7.942 3.096 -0.151 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.460 1.008 -1.879 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.921 0.723 -0.236 1.00 6.60 H new ATOM 0 HG LEU A 56 7.183 1.325 -2.582 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.387 -1.043 -2.432 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.112 -0.917 -2.847 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.625 -1.350 -1.191 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.295 0.551 -1.097 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.458 0.400 0.242 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.116 1.998 -0.463 1.00 8.64 H new ATOM 904 N SER A 57 10.987 3.587 -1.212 1.00 8.92 N ATOM 905 CA SER A 57 12.313 4.114 -0.893 1.00 9.00 C ATOM 906 C SER A 57 12.341 5.370 -0.060 1.00 9.44 C ATOM 907 O SER A 57 13.103 5.453 0.901 1.00 10.91 O ATOM 908 CB SER A 57 13.124 4.337 -2.223 1.00 10.32 C ATOM 909 OG SER A 57 14.514 4.470 -2.032 1.00 13.59 O ATOM 0 H SER A 57 10.828 3.523 -2.218 1.00 8.92 H new ATOM 0 HA SER A 57 12.774 3.354 -0.262 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.939 3.498 -2.894 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.749 5.232 -2.719 1.00 10.32 H new ATOM 0 HG SER A 57 14.952 4.604 -2.898 1.00 13.59 H new ATOM 915 N ASP A 58 11.469 6.368 -0.385 1.00 9.11 N ATOM 916 CA ASP A 58 11.176 7.516 0.378 1.00 7.91 C ATOM 917 C ASP A 58 10.932 7.303 1.888 1.00 9.12 C ATOM 918 O ASP A 58 11.487 7.942 2.783 1.00 8.61 O ATOM 919 CB ASP A 58 9.942 8.322 -0.224 1.00 8.41 C ATOM 920 CG ASP A 58 10.234 8.826 -1.624 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.084 9.774 -1.752 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.629 8.385 -2.665 1.00 11.70 O ATOM 0 H ASP A 58 10.940 6.345 -1.257 1.00 9.11 H new ATOM 0 HA ASP A 58 12.102 8.086 0.304 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.062 7.679 -0.244 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.706 9.165 0.425 1.00 8.41 H new ATOM 927 N TYR A 59 10.070 6.289 2.175 1.00 7.97 N ATOM 928 CA TYR A 59 9.604 6.061 3.468 1.00 8.45 C ATOM 929 C TYR A 59 10.512 5.058 4.179 1.00 10.98 C ATOM 930 O TYR A 59 10.187 4.638 5.341 1.00 12.95 O ATOM 931 CB TYR A 59 8.193 5.482 3.608 1.00 7.94 C ATOM 932 CG TYR A 59 7.161 6.510 3.088 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.940 7.682 3.784 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.526 6.353 1.845 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.927 8.609 3.330 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.657 7.323 1.350 1.00 6.52 C ATOM 937 CZ TYR A 59 5.336 8.430 2.139 1.00 6.76 C ATOM 938 OH TYR A 59 4.496 9.361 1.590 1.00 7.63 O ATOM 0 H TYR A 59 9.710 5.636 1.479 1.00 7.97 H new ATOM 0 HA TYR A 59 9.596 7.064 3.896 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.112 4.552 3.045 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.989 5.241 4.651 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.522 7.906 4.666 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.715 5.464 1.262 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.646 9.447 3.951 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.234 7.220 0.362 1.00 6.52 H new ATOM 0 HH TYR A 59 4.768 9.543 0.666 1.00 7.63 H new ATOM 948 N ASN A 60 11.593 4.582 3.572 1.00 12.38 N ATOM 949 CA ASN A 60 12.527 3.597 4.121 1.00 13.94 C ATOM 950 C ASN A 60 11.857 2.251 4.459 1.00 14.16 C ATOM 951 O ASN A 60 12.110 1.628 5.488 1.00 14.26 O ATOM 952 CB ASN A 60 13.435 4.204 5.229 1.00 19.23 C ATOM 953 CG ASN A 60 14.353 5.297 4.630 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.652 5.179 3.404 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.842 6.255 5.436 1.00 24.09 N ATOM 0 H ASN A 60 11.858 4.886 2.635 1.00 12.38 H new ATOM 0 HA ASN A 60 13.224 3.327 3.328 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.819 4.630 6.021 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.040 3.420 5.683 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.497 6.945 5.069 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.558 6.292 6.415 1.00 24.09 H new ATOM 962 N ILE A 61 11.007 1.777 3.583 1.00 11.08 N ATOM 963 CA ILE A 61 10.272 0.503 3.661 1.00 11.78 C ATOM 964 C ILE A 61 11.151 -0.603 3.056 1.00 13.74 C ATOM 965 O ILE A 61 11.680 -0.527 1.967 1.00 14.60 O ATOM 966 CB ILE A 61 8.899 0.595 2.961 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.934 1.571 3.687 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.319 -0.818 2.823 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.748 2.153 2.841 1.00 11.42 C ATOM 0 H ILE A 61 10.783 2.293 2.732 1.00 11.08 H new ATOM 0 HA ILE A 61 10.062 0.266 4.704 1.00 11.78 H new ATOM 0 HB ILE A 61 9.031 1.017 1.965 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.514 1.054 4.550 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.520 2.406 4.070 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.348 -0.766 2.330 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.996 -1.433 2.229 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.200 -1.261 3.812 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.150 2.819 3.463 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.145 2.709 1.992 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.124 1.336 2.480 1.00 11.42 H new ATOM 981 N GLN A 62 11.426 -1.675 3.917 1.00 13.97 N ATOM 982 CA GLN A 62 12.362 -2.759 3.668 1.00 15.52 C ATOM 983 C GLN A 62 11.819 -3.951 3.061 1.00 13.94 C ATOM 984 O GLN A 62 10.613 -4.176 2.893 1.00 12.15 O ATOM 985 CB GLN A 62 13.041 -3.181 5.012 1.00 19.53 C ATOM 986 CG GLN A 62 13.796 -1.968 5.674 1.00 26.38 C ATOM 987 CD GLN A 62 14.437 -2.316 7.035 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.481 -3.501 7.355 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.040 -1.377 7.838 1.00 32.71 N ATOM 0 H GLN A 62 10.962 -1.767 4.821 1.00 13.97 H new ATOM 0 HA GLN A 62 13.060 -2.342 2.941 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.286 -3.562 5.700 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.744 -3.994 4.828 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.572 -1.617 4.994 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.096 -1.144 5.810 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.009 -0.390 7.581 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.518 -1.667 8.691 1.00 32.71 H new ATOM 998 N LYS A 63 12.725 -4.970 2.655 1.00 11.73 N ATOM 999 CA LYS A 63 12.384 -6.354 2.283 1.00 11.97 C ATOM 1000 C LYS A 63 11.544 -7.045 3.382 1.00 10.41 C ATOM 1001 O LYS A 63 11.867 -6.830 4.558 1.00 9.59 O ATOM 1002 CB LYS A 63 13.685 -7.111 1.913 1.00 13.73 C ATOM 1003 CG LYS A 63 14.608 -7.410 3.141 1.00 16.98 C ATOM 1004 CD LYS A 63 15.864 -8.140 2.701 1.00 20.19 C ATOM 1005 CE LYS A 63 16.747 -8.502 3.885 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.059 -9.471 4.766 1.00 25.97 N ATOM 0 H LYS A 63 13.728 -4.794 2.593 1.00 11.73 H new ATOM 0 HA LYS A 63 11.742 -6.359 1.402 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.423 -8.052 1.429 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.243 -6.523 1.185 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.878 -6.477 3.636 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.067 -8.013 3.871 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.588 -9.046 2.162 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.425 -7.514 2.007 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.686 -8.927 3.530 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.997 -7.603 4.448 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.754 -9.924 5.393 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.347 -8.975 5.339 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.592 -10.197 4.186 1.00 25.97 H new ATOM 1020 N GLU A 64 10.454 -7.700 3.036 1.00 10.04 N ATOM 1021 CA GLU A 64 9.531 -8.459 3.913 1.00 10.94 C ATOM 1022 C GLU A 64 8.765 -7.604 4.894 1.00 9.74 C ATOM 1023 O GLU A 64 8.235 -8.098 5.869 1.00 9.42 O ATOM 1024 CB GLU A 64 10.288 -9.637 4.515 1.00 18.31 C ATOM 1025 CG GLU A 64 10.886 -10.532 3.392 1.00 24.16 C ATOM 1026 CD GLU A 64 11.288 -11.876 3.866 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.386 -12.757 3.829 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.518 -12.130 4.114 1.00 32.61 O ATOM 0 H GLU A 64 10.151 -7.729 2.063 1.00 10.04 H new ATOM 0 HA GLU A 64 8.718 -8.865 3.311 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.086 -9.272 5.161 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.617 -10.227 5.140 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.152 -10.640 2.594 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.753 -10.032 2.961 1.00 24.16 H new ATOM 1035 N SER A 65 8.736 -6.256 4.639 1.00 6.85 N ATOM 1036 CA SER A 65 7.999 -5.331 5.510 1.00 6.90 C ATOM 1037 C SER A 65 6.461 -5.367 5.450 1.00 4.72 C ATOM 1038 O SER A 65 5.913 -5.678 4.398 1.00 3.91 O ATOM 1039 CB SER A 65 8.543 -3.902 5.199 1.00 7.28 C ATOM 1040 OG SER A 65 8.150 -3.019 6.225 1.00 10.56 O ATOM 0 H SER A 65 9.209 -5.812 3.852 1.00 6.85 H new ATOM 0 HA SER A 65 8.182 -5.655 6.535 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.630 -3.924 5.119 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.160 -3.556 4.239 1.00 7.28 H new ATOM 0 HG SER A 65 8.492 -2.121 6.033 1.00 10.56 H new ATOM 1046 N THR A 66 5.799 -5.115 6.570 1.00 4.48 N ATOM 1047 CA THR A 66 4.310 -5.277 6.597 1.00 3.80 C ATOM 1048 C THR A 66 3.652 -3.856 6.397 1.00 4.60 C ATOM 1049 O THR A 66 3.875 -2.928 7.197 1.00 5.33 O ATOM 1050 CB THR A 66 3.788 -5.840 7.960 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.199 -7.157 8.232 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.271 -5.858 7.982 1.00 3.40 C ATOM 0 H THR A 66 6.223 -4.810 7.446 1.00 4.48 H new ATOM 0 HA THR A 66 4.046 -5.981 5.808 1.00 3.80 H new ATOM 0 HB THR A 66 4.211 -5.173 8.711 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.838 -7.440 9.098 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.926 -6.253 8.938 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.893 -4.844 7.850 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.903 -6.490 7.174 1.00 3.40 H new ATOM 1060 N LEU A 67 2.954 -3.654 5.304 1.00 4.17 N ATOM 1061 CA LEU A 67 2.263 -2.384 5.023 1.00 3.85 C ATOM 1062 C LEU A 67 0.834 -2.491 5.491 1.00 3.80 C ATOM 1063 O LEU A 67 0.184 -3.508 5.189 1.00 5.54 O ATOM 1064 CB LEU A 67 2.256 -2.131 3.518 1.00 7.18 C ATOM 1065 CG LEU A 67 3.627 -1.944 2.922 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.564 -1.306 1.584 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.610 -1.114 3.809 1.00 11.66 C ATOM 0 H LEU A 67 2.839 -4.357 4.574 1.00 4.17 H new ATOM 0 HA LEU A 67 2.775 -1.571 5.537 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.766 -2.969 3.021 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.657 -1.244 3.312 1.00 7.18 H new ATOM 0 HG LEU A 67 4.019 -2.958 2.848 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.573 -1.189 1.189 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.980 -1.932 0.909 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.092 -0.327 1.669 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.572 -1.029 3.304 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.198 -0.119 3.975 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.746 -1.615 4.767 1.00 11.66 H new ATOM 1079 N HIS A 68 0.306 -1.476 6.231 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.028 -1.522 6.623 1.00 4.17 C ATOM 1081 C HIS A 68 -1.929 -1.029 5.481 1.00 5.32 C ATOM 1082 O HIS A 68 -1.628 -0.022 4.879 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.333 -0.960 7.976 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.162 -1.983 9.083 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.079 -2.409 9.364 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.978 -2.820 9.695 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.064 -3.510 10.110 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.302 -3.772 10.431 1.00 16.30 N ATOM 0 H HIS A 68 0.820 -0.650 6.537 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.270 -2.570 6.797 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.679 -0.109 8.168 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.356 -0.585 7.988 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.055 -2.766 9.628 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.768 -4.126 10.418 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.671 -4.488 11.057 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.925 -1.866 5.066 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.971 -1.482 4.136 1.00 3.97 C ATOM 1098 C LEU A 69 -5.315 -1.222 4.818 1.00 5.07 C ATOM 1099 O LEU A 69 -5.781 -2.006 5.630 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.200 -2.592 3.139 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.358 -2.489 2.173 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.286 -1.225 1.262 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.353 -3.808 1.338 1.00 9.96 C ATOM 0 H LEU A 69 -3.003 -2.832 5.385 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.628 -0.562 3.663 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.289 -2.696 2.549 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.323 -3.518 3.701 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.292 -2.371 2.723 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.146 -1.210 0.592 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.294 -0.329 1.882 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.368 -1.252 0.674 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.173 -3.787 0.620 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.407 -3.897 0.805 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.476 -4.661 2.005 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.953 -0.006 4.570 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.105 0.473 5.354 1.00 6.26 C ATOM 1117 C VAL A 70 -7.998 1.201 4.380 1.00 9.22 C ATOM 1118 O VAL A 70 -7.593 1.503 3.252 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.895 1.300 6.665 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.191 0.365 7.657 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.025 2.540 6.329 1.00 8.54 C ATOM 0 H VAL A 70 -5.666 0.634 3.830 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.530 -0.427 5.799 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.830 1.658 7.096 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.018 0.893 8.595 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.817 -0.508 7.842 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.236 0.045 7.240 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.868 3.130 7.232 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.062 2.213 5.937 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.533 3.149 5.582 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.269 1.376 4.759 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.221 1.619 3.693 1.00 16.06 C ATOM 1133 C LEU A 71 -11.166 2.741 4.058 1.00 18.09 C ATOM 1134 O LEU A 71 -11.368 3.201 5.178 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.040 0.348 3.395 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.229 -0.945 3.053 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.220 -2.103 2.895 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.559 -0.805 1.612 1.00 19.57 C ATOM 0 H LEU A 71 -9.632 1.356 5.712 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.655 1.902 2.806 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.668 0.137 4.261 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.708 0.561 2.561 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.488 -1.103 3.836 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.676 -3.017 2.656 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.770 -2.241 3.826 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.920 -1.876 2.091 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.997 -1.710 1.383 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.336 -0.661 0.862 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.886 0.052 1.606 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.777 3.294 2.971 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.606 4.443 2.894 1.00 25.83 C ATOM 1152 C ARG A 72 -13.963 4.199 2.153 1.00 27.74 C ATOM 1153 O ARG A 72 -13.939 3.533 1.118 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.797 5.522 2.143 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.410 6.868 2.407 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.545 7.979 1.722 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.195 9.213 1.993 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.687 10.445 1.812 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.388 10.692 1.513 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.556 11.433 1.804 1.00 35.02 N ATOM 0 H ARG A 72 -11.662 2.869 2.051 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.876 4.741 3.907 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.758 5.511 2.473 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.794 5.313 1.073 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.429 6.897 2.022 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.469 7.048 3.480 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.529 7.980 2.117 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.470 7.807 0.648 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.144 9.159 2.363 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.732 9.918 1.413 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.067 11.652 1.388 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.549 11.239 1.931 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.236 12.392 1.671 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.069 4.813 2.598 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.331 4.712 1.898 1.00 30.76 C ATOM 1176 C LEU A 73 -16.525 5.901 0.930 1.00 32.18 C ATOM 1177 O LEU A 73 -16.045 7.014 1.181 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.484 4.646 2.863 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.528 3.361 3.803 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.643 3.505 4.803 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.602 2.087 2.972 1.00 29.11 C ATOM 0 H LEU A 73 -15.102 5.383 3.443 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.309 3.789 1.319 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.456 5.534 3.494 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.413 4.689 2.294 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.603 3.281 4.375 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.672 2.625 5.445 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.473 4.393 5.412 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.593 3.602 4.277 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.631 1.222 3.634 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.503 2.105 2.358 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.725 2.021 2.328 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.220 5.705 -0.248 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.414 6.749 -1.256 1.00 35.33 C ATOM 1195 C ARG A 74 -18.246 7.953 -0.890 1.00 36.22 C ATOM 1196 O ARG A 74 -18.169 9.060 -1.377 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.074 6.055 -2.487 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.297 4.981 -3.240 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.155 5.471 -4.099 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.734 4.318 -5.010 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.923 4.480 -6.064 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.972 5.461 -6.034 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.035 3.740 -7.133 1.00 41.93 N ATOM 0 H ARG A 74 -17.648 4.814 -0.498 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.423 7.172 -1.423 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.009 5.608 -2.149 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.334 6.835 -3.203 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.901 4.271 -2.514 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.994 4.433 -3.874 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.463 6.333 -4.690 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.319 5.793 -3.478 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.087 3.383 -4.806 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.885 6.062 -5.214 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.350 5.592 -6.831 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.753 3.017 -7.180 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.404 3.884 -7.922 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.124 7.745 0.106 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.957 8.801 0.729 1.00 36.07 C ATOM 1219 C GLY A 75 -19.101 9.554 1.809 1.00 36.16 C ATOM 1220 O GLY A 75 -19.624 10.431 2.494 1.00 36.26 O ATOM 0 H GLY A 75 -19.281 6.823 0.512 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.307 9.501 -0.029 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.842 8.361 1.189 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.814 9.217 2.016 1.00 36.05 N ATOM 1225 CA GLY A 76 -17.070 9.811 3.049 1.00 36.19 C ATOM 1226 C GLY A 76 -15.595 10.031 2.578 1.00 36.20 C ATOM 1227 O GLY A 76 -15.321 10.786 1.616 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.679 9.395 3.140 1.00 0.00 O ATOM 0 H GLY A 76 -17.302 8.532 1.460 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.518 10.764 3.331 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -17.088 9.176 3.935 1.00 36.19 H new TER 1232 GLY A 76