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 55 THR OG1 : rot 125:sc= 0.431 USER MOD Set 1.2: A 57 SER OG : rot -79:sc= 1.51 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 164:sc= 0.977 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 160:sc= 0.843 USER MOD Single : A 1 MET CE :methyl 153:sc= -0.159 (180deg=-1.38!) USER MOD Single : A 1 MET N :NH3+ -170:sc= 2.4 (180deg=2.24) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.248 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 1.27 (180deg=1.22) USER MOD Single : A 14 THR OG1 : rot -87:sc= 0.552 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= -0.612 X(o=-0.61,f=-0.31) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 1.9 (180deg=1.82) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 41 GLN : amide:sc= 0.139 K(o=0.14,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.512 X(o=-0.51,f=-0.52) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.463 USER MOD Single : A 60 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.058) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 87:sc= 1.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.279 K(o=0.28,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.785 -6.380 -4.785 1.00 9.67 N ATOM 2 CA MET A 1 11.624 -6.399 -3.305 1.00 10.38 C ATOM 3 C MET A 1 10.325 -6.858 -2.817 1.00 9.62 C ATOM 4 O MET A 1 9.274 -6.497 -3.278 1.00 9.62 O ATOM 5 CB MET A 1 11.786 -4.986 -2.762 1.00 13.77 C ATOM 6 CG MET A 1 12.011 -4.875 -1.238 1.00 16.29 C ATOM 7 SD MET A 1 12.312 -3.234 -0.612 1.00 17.17 S ATOM 8 CE MET A 1 10.713 -2.630 -1.069 1.00 16.11 C ATOM 0 H1 MET A 1 12.782 -6.205 -5.024 1.00 9.67 H new ATOM 0 H2 MET A 1 11.490 -7.297 -5.178 1.00 9.67 H new ATOM 0 H3 MET A 1 11.195 -5.625 -5.189 1.00 9.67 H new ATOM 0 HA MET A 1 12.382 -7.104 -2.964 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.628 -4.516 -3.270 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.896 -4.413 -3.022 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.136 -5.281 -0.731 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.858 -5.506 -0.969 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.431 -1.811 -0.408 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.740 -2.273 -2.098 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.982 -3.434 -0.983 1.00 16.11 H new ATOM 20 N GLN A 2 10.400 -7.685 -1.748 1.00 9.27 N ATOM 21 CA GLN A 2 9.254 -8.214 -1.087 1.00 9.07 C ATOM 22 C GLN A 2 8.673 -7.239 -0.054 1.00 8.72 C ATOM 23 O GLN A 2 9.337 -6.524 0.686 1.00 8.22 O ATOM 24 CB GLN A 2 9.613 -9.575 -0.378 1.00 14.46 C ATOM 25 CG GLN A 2 8.448 -10.378 0.222 1.00 17.01 C ATOM 26 CD GLN A 2 8.804 -11.796 0.586 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.893 -12.200 1.728 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.877 -12.653 -0.446 1.00 19.49 N ATOM 0 H GLN A 2 11.284 -7.988 -1.339 1.00 9.27 H new ATOM 0 HA GLN A 2 8.495 -8.380 -1.852 1.00 9.07 H new ATOM 0 HB2 GLN A 2 10.124 -10.209 -1.102 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.325 -9.364 0.420 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.087 -9.865 1.113 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.625 -10.393 -0.492 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.801 -12.307 -1.403 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.008 -13.650 -0.273 1.00 19.49 H new ATOM 37 N ILE A 3 7.352 -7.223 0.085 1.00 5.87 N ATOM 38 CA ILE A 3 6.576 -6.493 1.100 1.00 5.07 C ATOM 39 C ILE A 3 5.332 -7.294 1.356 1.00 4.01 C ATOM 40 O ILE A 3 4.914 -8.055 0.495 1.00 4.61 O ATOM 41 CB ILE A 3 6.263 -4.996 0.774 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.758 -4.881 -0.660 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.449 -4.105 1.012 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.865 -3.736 -1.031 1.00 10.83 C ATOM 0 H ILE A 3 6.749 -7.751 -0.545 1.00 5.87 H new ATOM 0 HA ILE A 3 7.192 -6.404 1.995 1.00 5.07 H new ATOM 0 HB ILE A 3 5.483 -4.654 1.454 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.630 -4.842 -1.313 1.00 4.72 H new ATOM 0 HG13 ILE A 3 5.225 -5.802 -0.895 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.184 -3.075 0.772 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.748 -4.169 2.058 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.277 -4.424 0.378 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.600 -3.808 -2.086 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.959 -3.771 -0.426 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.385 -2.795 -0.851 1.00 10.83 H new ATOM 56 N PHE A 4 4.700 -7.081 2.546 1.00 4.55 N ATOM 57 CA PHE A 4 3.487 -7.744 2.913 1.00 4.68 C ATOM 58 C PHE A 4 2.463 -6.697 3.103 1.00 5.30 C ATOM 59 O PHE A 4 2.777 -5.565 3.483 1.00 5.58 O ATOM 60 CB PHE A 4 3.531 -8.474 4.313 1.00 4.83 C ATOM 61 CG PHE A 4 4.626 -9.556 4.230 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.381 -10.760 3.596 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.890 -9.369 4.890 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.342 -11.727 3.561 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.894 -10.388 4.808 1.00 10.61 C ATOM 66 CZ PHE A 4 6.603 -11.521 4.138 1.00 8.90 C ATOM 0 H PHE A 4 5.047 -6.436 3.256 1.00 4.55 H new ATOM 0 HA PHE A 4 3.298 -8.478 2.129 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.752 -7.764 5.110 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.564 -8.922 4.544 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.424 -10.935 3.126 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.082 -8.463 5.446 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.128 -12.670 3.080 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.860 -10.252 5.271 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.358 -12.287 4.044 1.00 8.90 H new ATOM 76 N VAL A 5 1.180 -6.974 2.791 1.00 4.44 N ATOM 77 CA VAL A 5 0.071 -6.071 3.145 1.00 3.87 C ATOM 78 C VAL A 5 -0.915 -6.851 3.938 1.00 4.93 C ATOM 79 O VAL A 5 -1.217 -7.989 3.626 1.00 6.84 O ATOM 80 CB VAL A 5 -0.461 -5.331 1.885 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.590 -4.278 2.233 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.705 -4.574 1.173 1.00 9.13 C ATOM 0 H VAL A 5 0.889 -7.816 2.295 1.00 4.44 H new ATOM 0 HA VAL A 5 0.385 -5.248 3.788 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.886 -6.095 1.234 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.927 -3.790 1.318 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.431 -4.788 2.703 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.191 -3.530 2.918 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.321 -4.060 0.292 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.138 -3.846 1.859 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.471 -5.288 0.871 1.00 9.13 H new ATOM 92 N LYS A 6 -1.291 -6.307 5.122 1.00 6.04 N ATOM 93 CA LYS A 6 -2.211 -6.928 5.968 1.00 6.12 C ATOM 94 C LYS A 6 -3.530 -6.232 5.675 1.00 6.57 C ATOM 95 O LYS A 6 -3.639 -4.984 5.702 1.00 5.76 O ATOM 96 CB LYS A 6 -1.812 -6.605 7.427 1.00 7.45 C ATOM 97 CG LYS A 6 -2.563 -7.492 8.511 1.00 11.12 C ATOM 98 CD LYS A 6 -2.065 -8.954 8.634 1.00 14.54 C ATOM 99 CE LYS A 6 -0.605 -8.975 9.187 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.185 -10.366 9.281 1.00 20.55 N ATOM 0 H LYS A 6 -0.934 -5.419 5.474 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.259 -8.008 5.828 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.737 -6.745 7.539 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.019 -5.553 7.626 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.463 -7.009 9.483 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.626 -7.507 8.270 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.722 -9.516 9.297 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.101 -9.443 7.660 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.061 -8.418 8.528 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.560 -8.495 10.165 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.849 -10.410 9.382 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.633 -10.809 10.109 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.471 -10.874 8.420 1.00 20.55 H new ATOM 114 N THR A 7 -4.562 -7.018 5.335 1.00 7.41 N ATOM 115 CA THR A 7 -5.786 -6.483 4.702 1.00 7.48 C ATOM 116 C THR A 7 -6.857 -5.921 5.619 1.00 8.75 C ATOM 117 O THR A 7 -6.761 -5.917 6.865 1.00 8.58 O ATOM 118 CB THR A 7 -6.453 -7.520 3.779 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.156 -8.605 4.388 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.350 -8.011 2.848 1.00 9.17 C ATOM 0 H THR A 7 -4.578 -8.027 5.486 1.00 7.41 H new ATOM 0 HA THR A 7 -5.389 -5.632 4.148 1.00 7.48 H new ATOM 0 HB THR A 7 -7.273 -7.017 3.267 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.662 -9.092 3.704 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.757 -8.754 2.162 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.953 -7.170 2.279 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.550 -8.460 3.437 1.00 9.17 H new ATOM 128 N LEU A 8 -7.962 -5.385 5.091 1.00 9.84 N ATOM 129 CA LEU A 8 -8.923 -4.693 5.866 1.00 14.15 C ATOM 130 C LEU A 8 -9.610 -5.643 6.805 1.00 17.37 C ATOM 131 O LEU A 8 -9.976 -5.365 7.956 1.00 17.01 O ATOM 132 CB LEU A 8 -10.035 -4.034 5.017 1.00 16.63 C ATOM 133 CG LEU A 8 -9.560 -2.815 4.322 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.370 -2.520 3.074 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.521 -1.597 5.253 1.00 18.59 C ATOM 0 H LEU A 8 -8.191 -5.436 4.098 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.368 -3.917 6.392 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.401 -4.750 4.281 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.877 -3.779 5.660 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.536 -3.020 4.009 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.987 -1.618 2.596 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.291 -3.359 2.382 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.415 -2.371 3.345 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.167 -0.727 4.700 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.522 -1.400 5.636 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.846 -1.797 6.086 1.00 18.59 H new ATOM 147 N THR A 9 -9.874 -6.879 6.377 1.00 18.33 N ATOM 148 CA THR A 9 -10.477 -7.882 7.182 1.00 19.24 C ATOM 149 C THR A 9 -9.446 -8.786 7.848 1.00 19.48 C ATOM 150 O THR A 9 -9.747 -9.811 8.463 1.00 23.14 O ATOM 151 CB THR A 9 -11.507 -8.801 6.457 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.922 -9.318 5.238 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.760 -7.944 6.027 1.00 19.70 C ATOM 0 H THR A 9 -9.659 -7.194 5.431 1.00 18.33 H new ATOM 0 HA THR A 9 -11.022 -7.292 7.919 1.00 19.24 H new ATOM 0 HB THR A 9 -11.789 -9.608 7.133 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.570 -9.897 4.784 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.482 -8.584 5.520 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.222 -7.506 6.912 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.443 -7.149 5.352 1.00 19.70 H new ATOM 161 N GLY A 10 -8.121 -8.507 7.714 1.00 19.43 N ATOM 162 CA GLY A 10 -7.099 -9.078 8.519 1.00 18.74 C ATOM 163 C GLY A 10 -6.481 -10.340 7.944 1.00 17.62 C ATOM 164 O GLY A 10 -6.102 -11.237 8.644 1.00 19.74 O ATOM 0 H GLY A 10 -7.764 -7.857 7.014 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.313 -8.337 8.667 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.512 -9.305 9.502 1.00 18.74 H new ATOM 168 N LYS A 11 -6.382 -10.440 6.603 1.00 13.56 N ATOM 169 CA LYS A 11 -5.599 -11.484 5.912 1.00 11.91 C ATOM 170 C LYS A 11 -4.156 -10.938 5.635 1.00 10.18 C ATOM 171 O LYS A 11 -3.932 -9.782 5.763 1.00 9.10 O ATOM 172 CB LYS A 11 -6.373 -11.800 4.574 1.00 13.43 C ATOM 173 CG LYS A 11 -5.863 -12.891 3.615 1.00 16.69 C ATOM 174 CD LYS A 11 -6.893 -13.114 2.477 1.00 17.92 C ATOM 175 CE LYS A 11 -6.824 -12.027 1.396 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.020 -12.085 0.523 1.00 21.93 N ATOM 0 H LYS A 11 -6.846 -9.794 5.965 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.492 -12.393 6.504 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.394 -12.064 4.848 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.426 -10.871 4.006 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.901 -12.598 3.195 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.703 -13.821 4.160 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.718 -14.088 2.019 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.897 -13.137 2.900 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.755 -11.045 1.864 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.923 -12.158 0.797 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.137 -11.175 0.033 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.901 -12.843 -0.179 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.863 -12.277 1.101 1.00 21.93 H new ATOM 190 N THR A 12 -3.208 -11.778 5.277 1.00 9.63 N ATOM 191 CA THR A 12 -1.982 -11.280 4.745 1.00 9.85 C ATOM 192 C THR A 12 -1.850 -11.566 3.332 1.00 11.66 C ATOM 193 O THR A 12 -2.114 -12.681 2.859 1.00 12.33 O ATOM 194 CB THR A 12 -0.773 -11.834 5.489 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.954 -11.770 6.873 1.00 10.91 O ATOM 196 CG2 THR A 12 0.434 -10.971 5.180 1.00 9.63 C ATOM 0 H THR A 12 -3.271 -12.794 5.348 1.00 9.63 H new ATOM 0 HA THR A 12 -2.012 -10.199 4.881 1.00 9.85 H new ATOM 0 HB THR A 12 -0.639 -12.869 5.174 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.344 -12.399 7.312 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.304 -11.360 5.708 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.625 -10.984 4.107 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.242 -9.948 5.502 1.00 9.63 H new ATOM 204 N ILE A 13 -1.409 -10.554 2.537 1.00 10.42 N ATOM 205 CA ILE A 13 -1.144 -10.730 1.106 1.00 11.84 C ATOM 206 C ILE A 13 0.269 -10.341 0.915 1.00 10.55 C ATOM 207 O ILE A 13 0.703 -9.418 1.637 1.00 11.92 O ATOM 208 CB ILE A 13 -2.184 -10.029 0.228 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.099 -8.473 0.389 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.570 -10.683 0.647 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.224 -7.740 -0.397 1.00 16.46 C ATOM 0 H ILE A 13 -1.233 -9.609 2.877 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.262 -11.761 0.771 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.026 -10.170 -0.841 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.168 -8.214 1.446 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.127 -8.125 0.039 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.375 -10.236 0.063 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.538 -11.756 0.458 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.750 -10.506 1.707 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.125 -6.664 -0.256 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.140 -7.976 -1.458 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.197 -8.066 -0.029 1.00 16.46 H new ATOM 223 N THR A 14 0.984 -10.951 -0.019 1.00 9.39 N ATOM 224 CA THR A 14 2.408 -10.722 -0.323 1.00 9.63 C ATOM 225 C THR A 14 2.609 -10.176 -1.813 1.00 11.20 C ATOM 226 O THR A 14 2.088 -10.750 -2.811 1.00 11.63 O ATOM 227 CB THR A 14 3.224 -11.986 -0.185 1.00 10.38 C ATOM 228 OG1 THR A 14 3.051 -12.556 1.132 1.00 16.30 O ATOM 229 CG2 THR A 14 4.753 -11.678 -0.345 1.00 11.66 C ATOM 0 H THR A 14 0.572 -11.661 -0.625 1.00 9.39 H new ATOM 0 HA THR A 14 2.750 -9.981 0.399 1.00 9.63 H new ATOM 0 HB THR A 14 2.884 -12.674 -0.959 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.699 -12.156 1.749 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.323 -12.601 -0.242 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.936 -11.246 -1.329 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.064 -10.972 0.425 1.00 11.66 H new ATOM 237 N LEU A 15 3.394 -9.081 -1.953 1.00 8.29 N ATOM 238 CA LEU A 15 3.676 -8.363 -3.091 1.00 9.03 C ATOM 239 C LEU A 15 5.205 -8.238 -3.395 1.00 8.59 C ATOM 240 O LEU A 15 6.086 -8.329 -2.546 1.00 7.79 O ATOM 241 CB LEU A 15 3.172 -6.888 -3.082 1.00 11.08 C ATOM 242 CG LEU A 15 1.736 -6.735 -2.626 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.426 -5.238 -2.598 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.633 -7.415 -3.498 1.00 15.27 C ATOM 0 H LEU A 15 3.870 -8.684 -1.143 1.00 8.29 H new ATOM 0 HA LEU A 15 3.149 -8.954 -3.840 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.815 -6.298 -2.429 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.271 -6.474 -4.086 1.00 11.08 H new ATOM 0 HG LEU A 15 1.691 -7.242 -1.662 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.397 -5.086 -2.273 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.103 -4.739 -1.904 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.557 -4.821 -3.596 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.346 -7.226 -3.058 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.662 -7.004 -4.507 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.812 -8.489 -3.538 1.00 15.27 H new ATOM 256 N GLU A 16 5.516 -8.017 -4.695 1.00 11.04 N ATOM 257 CA GLU A 16 6.858 -7.935 -5.231 1.00 11.50 C ATOM 258 C GLU A 16 6.823 -6.608 -6.017 1.00 10.13 C ATOM 259 O GLU A 16 6.135 -6.455 -7.010 1.00 9.83 O ATOM 260 CB GLU A 16 7.331 -9.051 -6.184 1.00 17.22 C ATOM 261 CG GLU A 16 8.796 -8.950 -6.679 1.00 23.33 C ATOM 262 CD GLU A 16 9.847 -9.447 -5.686 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.812 -10.659 -5.378 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.824 -8.730 -5.375 1.00 28.86 O ATOM 0 H GLU A 16 4.799 -7.889 -5.409 1.00 11.04 H new ATOM 0 HA GLU A 16 7.561 -8.022 -4.403 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.205 -10.009 -5.680 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.675 -9.060 -7.054 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.892 -9.520 -7.603 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.011 -7.910 -6.923 1.00 23.33 H new ATOM 271 N VAL A 17 7.595 -5.637 -5.529 1.00 8.99 N ATOM 272 CA VAL A 17 7.629 -4.299 -6.049 1.00 8.85 C ATOM 273 C VAL A 17 9.117 -3.882 -6.223 1.00 8.04 C ATOM 274 O VAL A 17 9.992 -4.532 -5.667 1.00 8.99 O ATOM 275 CB VAL A 17 7.025 -3.295 -5.063 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.543 -3.612 -4.726 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.821 -3.183 -3.746 1.00 10.54 C ATOM 0 H VAL A 17 8.225 -5.778 -4.740 1.00 8.99 H new ATOM 0 HA VAL A 17 7.066 -4.291 -6.983 1.00 8.85 H new ATOM 0 HB VAL A 17 7.079 -2.338 -5.582 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.163 -2.870 -4.023 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.948 -3.585 -5.639 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.476 -4.604 -4.279 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.341 -2.456 -3.091 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.846 -4.154 -3.252 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.839 -2.860 -3.963 1.00 10.54 H new ATOM 287 N GLU A 18 9.405 -2.830 -7.005 1.00 7.29 N ATOM 288 CA GLU A 18 10.706 -2.128 -6.943 1.00 7.08 C ATOM 289 C GLU A 18 10.656 -1.032 -5.893 1.00 6.45 C ATOM 290 O GLU A 18 9.546 -0.554 -5.574 1.00 5.28 O ATOM 291 CB GLU A 18 11.389 -1.679 -8.268 1.00 10.28 C ATOM 292 CG GLU A 18 11.608 -2.805 -9.270 1.00 12.65 C ATOM 293 CD GLU A 18 12.806 -3.590 -8.812 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.919 -3.014 -8.805 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.676 -4.768 -8.412 1.00 18.17 O ATOM 0 H GLU A 18 8.756 -2.443 -7.690 1.00 7.29 H new ATOM 0 HA GLU A 18 11.401 -2.914 -6.647 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.778 -0.906 -8.735 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.352 -1.225 -8.032 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.728 -3.446 -9.325 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.772 -2.402 -10.269 1.00 12.65 H new ATOM 302 N PRO A 19 11.763 -0.621 -5.310 1.00 7.24 N ATOM 303 CA PRO A 19 11.957 0.636 -4.563 1.00 7.07 C ATOM 304 C PRO A 19 11.571 1.836 -5.332 1.00 6.65 C ATOM 305 O PRO A 19 11.279 2.864 -4.719 1.00 6.37 O ATOM 306 CB PRO A 19 13.378 0.572 -4.038 1.00 7.61 C ATOM 307 CG PRO A 19 13.767 -0.879 -3.997 1.00 8.16 C ATOM 308 CD PRO A 19 12.969 -1.424 -5.149 1.00 7.49 C ATOM 0 HA PRO A 19 11.279 0.738 -3.715 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.053 1.134 -4.683 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.442 1.017 -3.045 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.839 -1.022 -4.134 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.500 -1.351 -3.051 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.562 -1.400 -6.063 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.706 -2.466 -4.966 1.00 7.49 H new ATOM 316 N SER A 20 11.572 1.781 -6.669 1.00 6.80 N ATOM 317 CA SER A 20 11.240 2.902 -7.618 1.00 6.28 C ATOM 318 C SER A 20 9.808 2.961 -7.974 1.00 8.45 C ATOM 319 O SER A 20 9.325 3.932 -8.535 1.00 7.26 O ATOM 320 CB SER A 20 12.094 2.826 -8.867 1.00 8.57 C ATOM 321 OG SER A 20 11.929 1.568 -9.502 1.00 11.13 O ATOM 0 H SER A 20 11.813 0.922 -7.163 1.00 6.80 H new ATOM 0 HA SER A 20 11.467 3.825 -7.085 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.818 3.626 -9.554 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.142 2.975 -8.608 1.00 8.57 H new ATOM 0 HG SER A 20 12.485 1.533 -10.308 1.00 11.13 H new ATOM 327 N ASP A 21 8.990 1.915 -7.571 1.00 7.50 N ATOM 328 CA ASP A 21 7.580 1.894 -7.868 1.00 7.70 C ATOM 329 C ASP A 21 6.807 2.995 -6.995 1.00 7.08 C ATOM 330 O ASP A 21 7.267 3.292 -5.889 1.00 8.11 O ATOM 331 CB ASP A 21 6.981 0.470 -7.756 1.00 11.00 C ATOM 332 CG ASP A 21 7.389 -0.414 -8.940 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.368 0.080 -10.100 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.575 -1.645 -8.686 1.00 18.03 O ATOM 0 H ASP A 21 9.321 1.105 -7.048 1.00 7.50 H new ATOM 0 HA ASP A 21 7.441 2.171 -8.913 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.313 0.008 -6.826 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.894 0.536 -7.709 1.00 11.00 H new ATOM 339 N THR A 22 5.717 3.634 -7.442 1.00 5.37 N ATOM 340 CA THR A 22 5.049 4.669 -6.747 1.00 6.01 C ATOM 341 C THR A 22 3.984 3.945 -5.877 1.00 8.01 C ATOM 342 O THR A 22 3.620 2.838 -6.203 1.00 8.11 O ATOM 343 CB THR A 22 4.298 5.749 -7.520 1.00 8.92 C ATOM 344 OG1 THR A 22 3.440 5.140 -8.481 1.00 10.22 O ATOM 345 CG2 THR A 22 5.265 6.684 -8.234 1.00 9.65 C ATOM 0 H THR A 22 5.283 3.412 -8.338 1.00 5.37 H new ATOM 0 HA THR A 22 5.846 5.223 -6.251 1.00 6.01 H new ATOM 0 HB THR A 22 3.712 6.331 -6.809 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.957 5.835 -8.975 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.703 7.444 -8.777 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.913 7.166 -7.502 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.873 6.112 -8.935 1.00 9.65 H new ATOM 353 N ILE A 23 3.432 4.477 -4.750 1.00 8.32 N ATOM 354 CA ILE A 23 2.353 3.843 -3.974 1.00 9.92 C ATOM 355 C ILE A 23 1.079 3.593 -4.745 1.00 10.01 C ATOM 356 O ILE A 23 0.416 2.555 -4.602 1.00 8.71 O ATOM 357 CB ILE A 23 2.073 4.652 -2.733 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.364 4.854 -1.931 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.875 4.170 -1.780 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.245 3.582 -1.750 1.00 12.30 C ATOM 0 H ILE A 23 3.735 5.369 -4.359 1.00 8.32 H new ATOM 0 HA ILE A 23 2.720 2.852 -3.709 1.00 9.92 H new ATOM 0 HB ILE A 23 1.696 5.596 -3.126 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.961 5.622 -2.423 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.103 5.237 -0.945 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.792 4.847 -0.929 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.060 4.175 -2.340 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.078 3.161 -1.422 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.132 3.834 -1.169 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.674 2.815 -1.226 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.546 3.206 -2.728 1.00 12.30 H new ATOM 372 N GLU A 24 0.676 4.528 -5.615 1.00 9.54 N ATOM 373 CA GLU A 24 -0.438 4.232 -6.542 1.00 11.81 C ATOM 374 C GLU A 24 -0.178 3.003 -7.390 1.00 11.14 C ATOM 375 O GLU A 24 -1.069 2.145 -7.610 1.00 10.62 O ATOM 376 CB GLU A 24 -0.613 5.443 -7.535 1.00 19.24 C ATOM 377 CG GLU A 24 -1.824 5.281 -8.514 1.00 27.76 C ATOM 378 CD GLU A 24 -2.179 6.575 -9.160 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.271 7.596 -8.366 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.409 6.706 -10.393 1.00 36.51 O ATOM 0 H GLU A 24 1.081 5.460 -5.701 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.323 4.060 -5.930 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.743 6.359 -6.958 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.301 5.560 -8.117 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.578 4.546 -9.280 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.686 4.897 -7.968 1.00 27.76 H new ATOM 387 N ASN A 25 1.057 2.789 -7.807 1.00 9.43 N ATOM 388 CA ASN A 25 1.383 1.485 -8.414 1.00 10.96 C ATOM 389 C ASN A 25 1.193 0.337 -7.441 1.00 9.68 C ATOM 390 O ASN A 25 0.574 -0.646 -7.723 1.00 9.33 O ATOM 391 CB ASN A 25 2.898 1.523 -8.842 1.00 16.78 C ATOM 392 CG ASN A 25 3.031 0.432 -9.884 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.318 0.279 -10.843 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.103 -0.419 -9.730 1.00 24.70 N ATOM 0 H ASN A 25 1.826 3.456 -7.748 1.00 9.43 H new ATOM 0 HA ASN A 25 0.716 1.321 -9.260 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.170 2.496 -9.251 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.554 1.340 -7.991 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.274 -1.153 -10.417 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.725 -0.315 -8.929 1.00 24.70 H new ATOM 401 N VAL A 26 1.701 0.431 -6.212 1.00 6.52 N ATOM 402 CA VAL A 26 1.514 -0.586 -5.189 1.00 5.53 C ATOM 403 C VAL A 26 0.049 -0.933 -4.835 1.00 4.42 C ATOM 404 O VAL A 26 -0.337 -2.111 -4.825 1.00 3.40 O ATOM 405 CB VAL A 26 2.286 -0.371 -3.958 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.298 -1.638 -3.117 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.742 -0.082 -4.342 1.00 8.12 C ATOM 0 H VAL A 26 2.259 1.226 -5.900 1.00 6.52 H new ATOM 0 HA VAL A 26 1.925 -1.457 -5.699 1.00 5.53 H new ATOM 0 HB VAL A 26 1.837 0.451 -3.401 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.873 -1.466 -2.207 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.276 -1.910 -2.854 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.753 -2.448 -3.686 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.331 0.080 -3.439 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.148 -0.930 -4.893 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.783 0.810 -4.967 1.00 8.12 H new ATOM 417 N LYS A 27 -0.731 0.145 -4.612 1.00 2.64 N ATOM 418 CA LYS A 27 -2.190 0.091 -4.556 1.00 4.14 C ATOM 419 C LYS A 27 -2.870 -0.430 -5.786 1.00 5.58 C ATOM 420 O LYS A 27 -3.893 -1.093 -5.635 1.00 4.11 O ATOM 421 CB LYS A 27 -2.796 1.454 -4.115 1.00 3.97 C ATOM 422 CG LYS A 27 -2.274 1.800 -2.701 1.00 7.45 C ATOM 423 CD LYS A 27 -2.970 3.060 -2.123 1.00 9.02 C ATOM 424 CE LYS A 27 -2.963 4.298 -3.009 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.829 5.359 -2.313 1.00 15.47 N ATOM 0 H LYS A 27 -0.354 1.081 -4.466 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.396 -0.659 -3.793 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.518 2.236 -4.821 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.885 1.399 -4.112 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.442 0.954 -2.034 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.197 1.966 -2.741 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.006 2.806 -1.897 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.491 3.313 -1.177 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.946 4.664 -3.151 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.359 4.066 -3.998 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.919 6.192 -2.929 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.773 4.966 -2.122 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.382 5.638 -1.416 1.00 15.47 H new ATOM 439 N ALA A 28 -2.444 -0.217 -7.081 1.00 6.61 N ATOM 440 CA ALA A 28 -2.974 -0.970 -8.186 1.00 7.74 C ATOM 441 C ALA A 28 -2.646 -2.435 -8.170 1.00 9.17 C ATOM 442 O ALA A 28 -3.502 -3.263 -8.490 1.00 11.45 O ATOM 443 CB ALA A 28 -2.412 -0.378 -9.522 1.00 7.68 C ATOM 0 H ALA A 28 -1.740 0.473 -7.342 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.057 -0.885 -8.101 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.809 -0.943 -10.366 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.711 0.666 -9.612 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.324 -0.445 -9.520 1.00 7.68 H new ATOM 449 N LYS A 29 -1.448 -2.745 -7.701 1.00 8.96 N ATOM 450 CA LYS A 29 -1.084 -4.121 -7.566 1.00 7.90 C ATOM 451 C LYS A 29 -1.947 -4.945 -6.566 1.00 6.92 C ATOM 452 O LYS A 29 -2.454 -6.078 -6.823 1.00 6.87 O ATOM 453 CB LYS A 29 0.437 -4.188 -7.235 1.00 10.28 C ATOM 454 CG LYS A 29 1.095 -5.554 -7.484 1.00 14.94 C ATOM 455 CD LYS A 29 2.669 -5.619 -7.251 1.00 19.69 C ATOM 456 CE LYS A 29 3.528 -4.808 -8.170 1.00 22.63 C ATOM 457 NZ LYS A 29 3.554 -5.113 -9.658 1.00 24.98 N ATOM 0 H LYS A 29 -0.736 -2.072 -7.417 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.293 -4.609 -8.518 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.957 -3.437 -7.830 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.578 -3.919 -6.188 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.620 -6.289 -6.834 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.886 -5.855 -8.511 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.873 -5.301 -6.229 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.980 -6.661 -7.329 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.227 -3.766 -8.059 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.553 -4.884 -7.806 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.201 -4.454 -10.136 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.882 -6.089 -9.807 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.597 -5.005 -10.051 1.00 24.98 H new ATOM 471 N ILE A 30 -2.245 -4.255 -5.466 1.00 4.57 N ATOM 472 CA ILE A 30 -3.302 -4.563 -4.509 1.00 5.58 C ATOM 473 C ILE A 30 -4.679 -4.670 -5.110 1.00 7.26 C ATOM 474 O ILE A 30 -5.377 -5.629 -4.810 1.00 9.46 O ATOM 475 CB ILE A 30 -3.372 -3.651 -3.289 1.00 5.36 C ATOM 476 CG1 ILE A 30 -1.971 -3.837 -2.618 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.481 -4.146 -2.257 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.721 -2.963 -1.418 1.00 2.00 C ATOM 0 H ILE A 30 -1.724 -3.418 -5.206 1.00 4.57 H new ATOM 0 HA ILE A 30 -2.987 -5.549 -4.168 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.617 -2.625 -3.565 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.864 -4.880 -2.318 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.199 -3.638 -3.361 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.505 -3.474 -1.399 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.456 -4.148 -2.744 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.241 -5.155 -1.921 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.725 -3.164 -1.023 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.791 -1.915 -1.710 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.466 -3.176 -0.651 1.00 2.00 H new ATOM 490 N GLN A 31 -5.083 -3.757 -5.994 1.00 7.06 N ATOM 491 CA GLN A 31 -6.412 -3.652 -6.537 1.00 8.67 C ATOM 492 C GLN A 31 -6.817 -4.929 -7.298 1.00 10.90 C ATOM 493 O GLN A 31 -7.966 -5.382 -7.233 1.00 9.63 O ATOM 494 CB GLN A 31 -6.603 -2.495 -7.552 1.00 9.12 C ATOM 495 CG GLN A 31 -8.030 -2.426 -8.129 1.00 10.76 C ATOM 496 CD GLN A 31 -8.119 -1.248 -9.102 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.212 -0.569 -9.511 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.370 -1.015 -9.552 1.00 14.76 N ATOM 0 H GLN A 31 -4.453 -3.043 -6.360 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.027 -3.474 -5.655 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.369 -1.549 -7.064 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.892 -2.616 -8.370 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.274 -3.357 -8.641 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.756 -2.305 -7.325 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.147 -1.582 -9.214 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.538 -0.272 -10.230 1.00 14.76 H new ATOM 507 N ASP A 32 -5.854 -5.567 -8.043 1.00 10.93 N ATOM 508 CA ASP A 32 -6.004 -6.824 -8.650 1.00 14.01 C ATOM 509 C ASP A 32 -6.360 -7.896 -7.670 1.00 14.04 C ATOM 510 O ASP A 32 -7.229 -8.717 -7.972 1.00 13.39 O ATOM 511 CB ASP A 32 -4.838 -7.293 -9.483 1.00 18.01 C ATOM 512 CG ASP A 32 -5.335 -8.331 -10.530 1.00 24.33 C ATOM 513 OD1 ASP A 32 -6.160 -7.929 -11.408 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.869 -9.513 -10.567 1.00 26.29 O ATOM 0 H ASP A 32 -4.936 -5.156 -8.210 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.831 -6.653 -9.339 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.373 -6.446 -9.987 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.077 -7.741 -8.844 1.00 18.01 H new ATOM 519 N LYS A 33 -5.728 -7.929 -6.449 1.00 14.22 N ATOM 520 CA LYS A 33 -5.933 -8.961 -5.463 1.00 14.00 C ATOM 521 C LYS A 33 -7.171 -8.718 -4.555 1.00 12.37 C ATOM 522 O LYS A 33 -7.909 -9.632 -4.246 1.00 12.17 O ATOM 523 CB LYS A 33 -4.654 -8.998 -4.543 1.00 18.62 C ATOM 524 CG LYS A 33 -3.357 -9.483 -5.172 1.00 24.00 C ATOM 525 CD LYS A 33 -2.277 -9.770 -4.085 1.00 27.61 C ATOM 526 CE LYS A 33 -0.915 -10.291 -4.577 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.022 -11.646 -5.151 1.00 30.06 N ATOM 0 H LYS A 33 -5.062 -7.216 -6.153 1.00 14.22 H new ATOM 0 HA LYS A 33 -6.106 -9.896 -5.996 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.487 -7.992 -4.157 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.873 -9.636 -3.686 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.546 -10.388 -5.749 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.985 -8.732 -5.869 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.106 -8.850 -3.525 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.686 -10.498 -3.385 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.514 -9.609 -5.327 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.209 -10.303 -3.747 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.084 -11.962 -5.471 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.381 -12.302 -4.428 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.677 -11.630 -5.959 1.00 30.06 H new ATOM 541 N GLU A 34 -7.428 -7.482 -4.129 1.00 10.11 N ATOM 542 CA GLU A 34 -8.466 -7.202 -3.126 1.00 10.07 C ATOM 543 C GLU A 34 -9.520 -6.304 -3.627 1.00 9.32 C ATOM 544 O GLU A 34 -10.456 -5.992 -2.835 1.00 11.61 O ATOM 545 CB GLU A 34 -7.796 -6.566 -1.893 1.00 14.77 C ATOM 546 CG GLU A 34 -7.112 -7.567 -0.979 1.00 18.75 C ATOM 547 CD GLU A 34 -8.110 -8.486 -0.309 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.943 -8.068 0.497 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.235 -9.656 -0.722 1.00 25.19 O ATOM 0 H GLU A 34 -6.933 -6.654 -4.461 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.948 -8.146 -2.874 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.061 -5.834 -2.228 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.549 -6.023 -1.322 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.401 -8.160 -1.555 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.540 -7.034 -0.219 1.00 18.75 H new ATOM 556 N GLY A 35 -9.442 -5.862 -4.869 1.00 7.22 N ATOM 557 CA GLY A 35 -10.538 -5.153 -5.486 1.00 6.29 C ATOM 558 C GLY A 35 -10.786 -3.694 -5.240 1.00 6.93 C ATOM 559 O GLY A 35 -11.607 -3.094 -5.913 1.00 7.41 O ATOM 0 H GLY A 35 -8.626 -5.984 -5.469 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.423 -5.274 -6.563 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.450 -5.678 -5.202 1.00 6.29 H new ATOM 563 N ILE A 36 -9.963 -3.057 -4.368 1.00 5.86 N ATOM 564 CA ILE A 36 -10.167 -1.685 -4.028 1.00 6.07 C ATOM 565 C ILE A 36 -9.546 -0.701 -5.040 1.00 6.36 C ATOM 566 O ILE A 36 -8.330 -0.810 -5.342 1.00 6.18 O ATOM 567 CB ILE A 36 -9.608 -1.339 -2.678 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.660 -2.503 -1.586 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.354 -0.109 -2.127 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.266 -3.211 -1.504 1.00 9.49 C ATOM 0 H ILE A 36 -9.166 -3.496 -3.907 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.252 -1.576 -4.034 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.549 -1.147 -2.848 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -9.927 -2.091 -0.613 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.432 -3.227 -1.848 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.955 0.150 -1.146 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.220 0.732 -2.807 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.416 -0.338 -2.037 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.304 -4.005 -0.758 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.017 -3.638 -2.476 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -7.505 -2.484 -1.221 1.00 9.49 H new ATOM 582 N PRO A 37 -10.223 0.285 -5.600 1.00 8.65 N ATOM 583 CA PRO A 37 -9.566 1.284 -6.475 1.00 9.18 C ATOM 584 C PRO A 37 -8.678 2.272 -5.697 1.00 9.85 C ATOM 585 O PRO A 37 -9.022 2.750 -4.623 1.00 8.51 O ATOM 586 CB PRO A 37 -10.707 2.041 -7.084 1.00 11.42 C ATOM 587 CG PRO A 37 -11.846 1.962 -6.033 1.00 9.27 C ATOM 588 CD PRO A 37 -11.684 0.532 -5.536 1.00 8.33 C ATOM 0 HA PRO A 37 -8.911 0.791 -7.194 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.430 3.075 -7.289 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.013 1.599 -8.032 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.721 2.693 -5.234 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.827 2.137 -6.474 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.062 0.419 -4.520 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.234 -0.171 -6.161 1.00 8.33 H new ATOM 596 N PRO A 38 -7.505 2.724 -6.220 1.00 8.71 N ATOM 597 CA PRO A 38 -6.551 3.501 -5.540 1.00 9.08 C ATOM 598 C PRO A 38 -7.025 4.860 -4.972 1.00 9.28 C ATOM 599 O PRO A 38 -6.439 5.299 -3.982 1.00 6.50 O ATOM 600 CB PRO A 38 -5.357 3.662 -6.474 1.00 10.31 C ATOM 601 CG PRO A 38 -5.323 2.333 -7.186 1.00 10.81 C ATOM 602 CD PRO A 38 -6.845 1.936 -7.317 1.00 12.00 C ATOM 0 HA PRO A 38 -6.299 2.961 -4.627 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.493 4.492 -7.168 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.435 3.853 -5.925 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -4.846 2.415 -8.162 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.763 1.590 -6.619 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.246 2.197 -8.296 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.993 0.864 -7.187 1.00 12.00 H new ATOM 610 N ASP A 39 -8.043 5.498 -5.536 1.00 11.20 N ATOM 611 CA ASP A 39 -8.597 6.731 -4.998 1.00 14.96 C ATOM 612 C ASP A 39 -9.411 6.524 -3.676 1.00 13.99 C ATOM 613 O ASP A 39 -9.754 7.449 -2.921 1.00 13.75 O ATOM 614 CB ASP A 39 -9.445 7.384 -6.098 1.00 24.16 C ATOM 615 CG ASP A 39 -8.561 7.881 -7.209 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.124 9.095 -7.042 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.329 7.198 -8.235 1.00 35.55 O ATOM 0 H ASP A 39 -8.509 5.172 -6.383 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.777 7.389 -4.710 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.163 6.664 -6.490 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.019 8.212 -5.682 1.00 24.16 H new ATOM 622 N GLN A 40 -9.797 5.284 -3.435 1.00 11.60 N ATOM 623 CA GLN A 40 -10.525 4.891 -2.258 1.00 10.76 C ATOM 624 C GLN A 40 -9.505 4.305 -1.297 1.00 8.01 C ATOM 625 O GLN A 40 -9.438 4.644 -0.100 1.00 8.96 O ATOM 626 CB GLN A 40 -11.646 3.826 -2.554 1.00 11.14 C ATOM 627 CG GLN A 40 -12.694 3.607 -1.414 1.00 14.85 C ATOM 628 CD GLN A 40 -13.649 2.483 -1.796 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.521 1.787 -2.825 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.534 2.230 -0.831 1.00 18.16 N ATOM 0 H GLN A 40 -9.605 4.510 -4.071 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.038 5.760 -1.847 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.177 4.127 -3.457 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.166 2.871 -2.769 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.185 3.362 -0.482 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.252 4.527 -1.240 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.587 2.840 -0.015 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.158 1.427 -0.909 1.00 18.16 H new ATOM 639 N GLN A 41 -8.699 3.389 -1.779 1.00 6.52 N ATOM 640 CA GLN A 41 -7.770 2.549 -1.057 1.00 3.87 C ATOM 641 C GLN A 41 -6.707 3.433 -0.497 1.00 4.79 C ATOM 642 O GLN A 41 -6.105 4.097 -1.299 1.00 6.34 O ATOM 643 CB GLN A 41 -7.092 1.604 -2.092 1.00 4.20 C ATOM 644 CG GLN A 41 -6.538 0.348 -1.447 1.00 3.20 C ATOM 645 CD GLN A 41 -5.489 -0.433 -2.328 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.334 -0.597 -1.934 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.949 -0.857 -3.534 1.00 7.13 N ATOM 0 H GLN A 41 -8.674 3.194 -2.780 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.273 1.985 -0.272 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -7.817 1.327 -2.858 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -6.286 2.138 -2.595 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.069 0.618 -0.501 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.366 -0.321 -1.213 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.920 -0.688 -3.798 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.324 -1.345 -4.176 1.00 7.13 H new ATOM 656 N ARG A 42 -6.374 3.265 0.777 1.00 5.73 N ATOM 657 CA ARG A 42 -5.050 3.817 1.323 1.00 6.97 C ATOM 658 C ARG A 42 -4.243 2.736 2.075 1.00 7.15 C ATOM 659 O ARG A 42 -4.699 1.639 2.277 1.00 7.33 O ATOM 660 CB ARG A 42 -5.262 5.026 2.192 1.00 13.23 C ATOM 661 CG ARG A 42 -5.742 6.154 1.211 1.00 21.27 C ATOM 662 CD ARG A 42 -5.865 7.569 1.767 1.00 26.14 C ATOM 663 NE ARG A 42 -6.169 8.554 0.653 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.978 9.898 0.737 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.072 10.501 1.885 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.658 10.568 -0.332 1.00 36.39 N ATOM 0 H ARG A 42 -6.949 2.776 1.463 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.464 4.129 0.459 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.007 4.831 2.964 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.342 5.312 2.702 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.051 6.183 0.369 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.715 5.863 0.815 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.655 7.604 2.517 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.939 7.851 2.267 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.543 8.182 -0.220 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.289 9.966 2.726 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -5.928 11.509 1.945 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.552 10.085 -1.224 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -5.513 11.576 -0.278 1.00 36.39 H new ATOM 680 N LEU A 43 -2.956 2.962 2.357 1.00 4.65 N ATOM 681 CA LEU A 43 -2.074 2.108 3.116 1.00 3.51 C ATOM 682 C LEU A 43 -1.361 2.917 4.216 1.00 5.56 C ATOM 683 O LEU A 43 -1.134 4.109 3.995 1.00 4.19 O ATOM 684 CB LEU A 43 -0.931 1.647 2.212 1.00 3.74 C ATOM 685 CG LEU A 43 -1.242 0.635 1.026 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.131 0.207 0.342 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.948 -0.619 1.520 1.00 6.41 C ATOM 0 H LEU A 43 -2.484 3.806 2.034 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.674 1.292 3.519 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.479 2.537 1.774 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.175 1.186 2.848 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.898 1.140 0.317 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.070 -0.488 -0.474 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.633 1.091 -0.050 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.770 -0.276 1.081 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.142 -1.283 0.678 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.316 -1.130 2.247 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.892 -0.344 1.990 1.00 6.41 H new ATOM 699 N ILE A 44 -1.071 2.348 5.361 1.00 4.58 N ATOM 700 CA ILE A 44 -0.328 3.030 6.388 1.00 5.55 C ATOM 701 C ILE A 44 0.796 2.193 6.961 1.00 5.46 C ATOM 702 O ILE A 44 0.594 1.026 7.228 1.00 6.04 O ATOM 703 CB ILE A 44 -1.270 3.269 7.648 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.501 4.120 7.320 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.461 3.880 8.805 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.496 4.299 8.453 1.00 13.90 C ATOM 0 H ILE A 44 -1.345 1.396 5.606 1.00 4.58 H new ATOM 0 HA ILE A 44 0.050 3.936 5.916 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.651 2.295 7.956 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.164 5.105 6.997 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.018 3.667 6.474 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.115 4.039 9.662 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.344 3.201 9.085 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.038 4.834 8.489 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.327 4.917 8.113 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.872 3.324 8.765 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.004 4.784 9.296 1.00 13.90 H new ATOM 718 N PHE A 45 2.036 2.774 7.094 1.00 6.75 N ATOM 719 CA PHE A 45 3.196 2.128 7.666 1.00 4.70 C ATOM 720 C PHE A 45 3.853 3.133 8.578 1.00 6.34 C ATOM 721 O PHE A 45 3.972 4.352 8.253 1.00 5.45 O ATOM 722 CB PHE A 45 4.285 1.695 6.601 1.00 5.51 C ATOM 723 CG PHE A 45 5.491 1.121 7.149 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.727 -0.228 7.452 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.619 1.998 7.155 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.949 -0.600 7.915 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.833 1.555 7.591 1.00 6.64 C ATOM 728 CZ PHE A 45 8.056 0.228 7.987 1.00 6.84 C ATOM 0 H PHE A 45 2.225 3.729 6.788 1.00 6.75 H new ATOM 0 HA PHE A 45 2.850 1.223 8.165 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.836 0.973 5.920 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.555 2.568 6.007 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.946 -0.962 7.319 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.510 3.016 6.813 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.066 -1.619 8.253 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.655 2.254 7.633 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.021 -0.122 8.323 1.00 6.84 H new ATOM 738 N ALA A 46 4.185 2.717 9.821 1.00 6.53 N ATOM 739 CA ALA A 46 4.859 3.462 10.888 1.00 7.15 C ATOM 740 C ALA A 46 4.268 4.782 11.292 1.00 9.00 C ATOM 741 O ALA A 46 4.944 5.732 11.224 1.00 11.15 O ATOM 742 CB ALA A 46 6.356 3.465 10.559 1.00 8.99 C ATOM 0 H ALA A 46 3.965 1.767 10.121 1.00 6.53 H new ATOM 0 HA ALA A 46 4.687 2.941 11.830 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.897 4.012 11.331 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.721 2.439 10.517 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.516 3.947 9.594 1.00 8.99 H new ATOM 748 N GLY A 47 2.938 4.849 11.514 1.00 9.35 N ATOM 749 CA GLY A 47 2.305 6.096 11.956 1.00 11.68 C ATOM 750 C GLY A 47 2.038 7.026 10.779 1.00 11.14 C ATOM 751 O GLY A 47 1.427 8.091 10.976 1.00 13.93 O ATOM 0 H GLY A 47 2.296 4.065 11.395 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.368 5.871 12.465 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.948 6.597 12.680 1.00 11.68 H new ATOM 755 N LYS A 48 2.479 6.691 9.594 1.00 10.47 N ATOM 756 CA LYS A 48 2.287 7.572 8.396 1.00 8.82 C ATOM 757 C LYS A 48 1.429 6.916 7.284 1.00 7.68 C ATOM 758 O LYS A 48 1.634 5.753 6.847 1.00 6.47 O ATOM 759 CB LYS A 48 3.742 7.845 7.841 1.00 9.74 C ATOM 760 CG LYS A 48 4.639 8.533 8.884 1.00 14.14 C ATOM 761 CD LYS A 48 6.076 8.855 8.420 1.00 16.32 C ATOM 762 CE LYS A 48 6.875 7.564 8.245 1.00 20.04 C ATOM 763 NZ LYS A 48 8.271 7.745 7.843 1.00 23.92 N ATOM 0 H LYS A 48 2.977 5.822 9.399 1.00 10.47 H new ATOM 0 HA LYS A 48 1.753 8.477 8.687 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.197 6.902 7.538 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.678 8.469 6.950 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.160 9.462 9.193 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.696 7.895 9.766 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.048 9.404 7.479 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.566 9.499 9.150 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.853 7.012 9.184 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.376 6.945 7.499 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.729 6.816 7.750 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.308 8.242 6.930 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.770 8.306 8.563 1.00 23.92 H new ATOM 777 N GLN A 49 0.396 7.613 6.739 1.00 8.89 N ATOM 778 CA GLN A 49 -0.308 7.189 5.635 1.00 7.18 C ATOM 779 C GLN A 49 0.332 7.533 4.260 1.00 8.23 C ATOM 780 O GLN A 49 0.865 8.632 3.980 1.00 9.70 O ATOM 781 CB GLN A 49 -1.699 7.832 5.648 1.00 11.67 C ATOM 782 CG GLN A 49 -2.602 7.314 4.523 1.00 15.82 C ATOM 783 CD GLN A 49 -4.051 7.602 4.742 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.835 6.675 4.966 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.535 8.836 4.744 1.00 20.67 N ATOM 0 H GLN A 49 0.069 8.504 7.113 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.326 6.102 5.719 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.175 7.638 6.609 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.596 8.913 5.556 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.289 7.763 3.581 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.465 6.237 4.424 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.917 9.627 4.563 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.526 8.995 4.927 1.00 20.67 H new ATOM 794 N LEU A 50 0.468 6.555 3.362 1.00 6.51 N ATOM 795 CA LEU A 50 1.424 6.618 2.241 1.00 7.41 C ATOM 796 C LEU A 50 0.807 7.256 1.040 1.00 8.27 C ATOM 797 O LEU A 50 -0.183 6.784 0.442 1.00 8.34 O ATOM 798 CB LEU A 50 1.844 5.198 1.943 1.00 7.13 C ATOM 799 CG LEU A 50 2.400 4.348 3.074 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.609 2.872 2.723 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.691 4.941 3.745 1.00 9.11 C ATOM 0 H LEU A 50 -0.079 5.694 3.387 1.00 6.51 H new ATOM 0 HA LEU A 50 2.286 7.230 2.507 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.979 4.677 1.532 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.597 5.234 1.156 1.00 7.13 H new ATOM 0 HG LEU A 50 1.599 4.385 3.812 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.008 2.345 3.590 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.656 2.428 2.435 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.312 2.791 1.894 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.025 4.276 4.542 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.479 5.036 2.998 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.466 5.923 4.162 1.00 9.11 H new ATOM 813 N GLU A 51 1.357 8.383 0.631 1.00 9.43 N ATOM 814 CA GLU A 51 0.983 9.196 -0.538 1.00 11.90 C ATOM 815 C GLU A 51 1.291 8.539 -1.907 1.00 11.49 C ATOM 816 O GLU A 51 2.391 8.016 -2.168 1.00 9.88 O ATOM 817 CB GLU A 51 1.669 10.589 -0.627 1.00 16.56 C ATOM 818 CG GLU A 51 1.549 11.535 0.576 1.00 26.06 C ATOM 819 CD GLU A 51 0.151 12.126 0.760 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.304 12.929 -0.081 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.473 11.813 1.806 1.00 32.13 O ATOM 0 H GLU A 51 2.139 8.797 1.139 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.088 9.293 -0.362 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.730 10.426 -0.818 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.264 11.105 -1.498 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.826 10.994 1.481 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.265 12.349 0.459 1.00 26.06 H new ATOM 828 N ASP A 52 0.297 8.616 -2.787 1.00 12.71 N ATOM 829 CA ASP A 52 0.225 8.005 -4.140 1.00 16.56 C ATOM 830 C ASP A 52 1.410 8.214 -5.156 1.00 15.83 C ATOM 831 O ASP A 52 1.875 7.254 -5.729 1.00 17.21 O ATOM 832 CB ASP A 52 -1.108 8.484 -4.715 1.00 21.05 C ATOM 833 CG ASP A 52 -2.241 8.101 -3.832 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.503 8.704 -2.734 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.111 7.267 -4.322 1.00 28.37 O ATOM 0 H ASP A 52 -0.549 9.143 -2.571 1.00 12.71 H new ATOM 0 HA ASP A 52 0.314 6.928 -4.001 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.087 9.567 -4.836 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.255 8.056 -5.706 1.00 21.05 H new ATOM 840 N GLY A 53 1.832 9.512 -5.349 1.00 15.00 N ATOM 841 CA GLY A 53 2.956 9.919 -6.194 1.00 11.77 C ATOM 842 C GLY A 53 4.318 9.567 -5.670 1.00 11.10 C ATOM 843 O GLY A 53 5.348 9.737 -6.352 1.00 11.25 O ATOM 0 H GLY A 53 1.372 10.303 -4.899 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.834 9.462 -7.176 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.908 10.999 -6.337 1.00 11.77 H new ATOM 847 N ARG A 54 4.409 9.192 -4.352 1.00 8.53 N ATOM 848 CA ARG A 54 5.711 8.851 -3.699 1.00 9.05 C ATOM 849 C ARG A 54 6.067 7.437 -3.917 1.00 8.96 C ATOM 850 O ARG A 54 5.270 6.611 -4.392 1.00 11.60 O ATOM 851 CB ARG A 54 5.680 9.172 -2.222 1.00 7.97 C ATOM 852 CG ARG A 54 5.437 10.686 -1.947 1.00 9.62 C ATOM 853 CD ARG A 54 5.533 11.025 -0.427 1.00 12.20 C ATOM 854 NE ARG A 54 6.956 10.881 0.036 1.00 18.23 N ATOM 855 CZ ARG A 54 7.491 11.081 1.255 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.884 11.416 2.353 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.817 10.905 1.321 1.00 23.38 N ATOM 0 H ARG A 54 3.603 9.120 -3.731 1.00 8.53 H new ATOM 0 HA ARG A 54 6.481 9.466 -4.165 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.894 8.588 -1.743 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.624 8.870 -1.768 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.169 11.277 -2.497 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.453 10.969 -2.321 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.184 12.042 -0.249 1.00 12.20 H new ATOM 0 HD3 ARG A 54 4.885 10.361 0.145 1.00 12.20 H new ATOM 0 HE ARG A 54 7.617 10.587 -0.683 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.874 11.560 2.354 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.417 11.535 3.214 1.00 25.50 H new ATOM 0 HH21 ARG A 54 9.339 10.640 0.485 1.00 23.38 H new ATOM 0 HH22 ARG A 54 9.305 11.036 2.207 1.00 23.38 H new ATOM 871 N THR A 55 7.360 7.069 -3.671 1.00 9.05 N ATOM 872 CA THR A 55 7.832 5.722 -4.023 1.00 9.03 C ATOM 873 C THR A 55 8.129 4.953 -2.706 1.00 8.15 C ATOM 874 O THR A 55 8.210 5.501 -1.619 1.00 5.91 O ATOM 875 CB THR A 55 9.087 5.620 -4.838 1.00 11.15 C ATOM 876 OG1 THR A 55 10.242 6.271 -4.223 1.00 11.95 O ATOM 877 CG2 THR A 55 8.895 6.334 -6.190 1.00 11.71 C ATOM 0 H THR A 55 8.062 7.673 -3.244 1.00 9.05 H new ATOM 0 HA THR A 55 7.029 5.320 -4.641 1.00 9.03 H new ATOM 0 HB THR A 55 9.274 4.550 -4.933 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.979 5.629 -4.149 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.811 6.256 -6.776 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.074 5.867 -6.735 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.664 7.385 -6.017 1.00 11.71 H new ATOM 885 N LEU A 56 8.243 3.573 -2.853 1.00 6.91 N ATOM 886 CA LEU A 56 8.830 2.747 -1.732 1.00 8.29 C ATOM 887 C LEU A 56 10.110 3.251 -1.097 1.00 8.05 C ATOM 888 O LEU A 56 10.213 3.395 0.153 1.00 10.17 O ATOM 889 CB LEU A 56 9.219 1.296 -2.249 1.00 6.60 C ATOM 890 CG LEU A 56 8.001 0.268 -2.311 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.167 -0.018 -1.099 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.067 0.739 -3.459 1.00 8.64 C ATOM 0 H LEU A 56 7.956 3.047 -3.679 1.00 6.91 H new ATOM 0 HA LEU A 56 8.030 2.786 -0.993 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.655 1.383 -3.244 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.991 0.887 -1.597 1.00 6.60 H new ATOM 0 HG LEU A 56 8.500 -0.691 -2.448 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.393 -0.742 -1.353 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.800 -0.424 -0.310 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.701 0.904 -0.752 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.217 0.062 -3.537 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.710 1.747 -3.247 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.618 0.740 -4.399 1.00 8.64 H new ATOM 904 N SER A 57 11.112 3.599 -1.933 1.00 8.92 N ATOM 905 CA SER A 57 12.378 4.137 -1.399 1.00 9.00 C ATOM 906 C SER A 57 12.294 5.512 -0.779 1.00 9.44 C ATOM 907 O SER A 57 12.962 5.788 0.171 1.00 10.91 O ATOM 908 CB SER A 57 13.446 4.259 -2.577 1.00 10.32 C ATOM 909 OG SER A 57 12.851 4.861 -3.755 1.00 13.59 O ATOM 0 H SER A 57 11.072 3.520 -2.949 1.00 8.92 H new ATOM 0 HA SER A 57 12.655 3.431 -0.616 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.293 4.860 -2.245 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.834 3.271 -2.825 1.00 10.32 H new ATOM 0 HG SER A 57 12.332 4.186 -4.241 1.00 13.59 H new ATOM 915 N ASP A 58 11.375 6.449 -1.232 1.00 9.11 N ATOM 916 CA ASP A 58 11.152 7.802 -0.754 1.00 7.91 C ATOM 917 C ASP A 58 10.448 7.761 0.624 1.00 9.12 C ATOM 918 O ASP A 58 10.708 8.585 1.513 1.00 8.61 O ATOM 919 CB ASP A 58 10.301 8.524 -1.923 1.00 8.41 C ATOM 920 CG ASP A 58 9.859 9.958 -1.557 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.670 10.660 -0.869 1.00 10.05 O ATOM 922 OD2 ASP A 58 8.768 10.376 -2.068 1.00 11.70 O ATOM 0 H ASP A 58 10.743 6.222 -1.999 1.00 9.11 H new ATOM 0 HA ASP A 58 12.067 8.367 -0.575 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.901 8.557 -2.833 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.418 7.924 -2.144 1.00 8.41 H new ATOM 927 N TYR A 59 9.585 6.690 0.885 1.00 7.97 N ATOM 928 CA TYR A 59 9.027 6.351 2.194 1.00 8.45 C ATOM 929 C TYR A 59 10.007 5.534 3.004 1.00 10.98 C ATOM 930 O TYR A 59 9.706 5.083 4.105 1.00 12.95 O ATOM 931 CB TYR A 59 7.709 5.615 2.023 1.00 7.94 C ATOM 932 CG TYR A 59 6.612 6.627 2.099 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.369 7.310 3.373 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.857 6.905 0.933 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.258 8.131 3.447 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.824 7.827 1.115 1.00 6.52 C ATOM 937 CZ TYR A 59 4.489 8.459 2.358 1.00 6.76 C ATOM 938 OH TYR A 59 3.501 9.371 2.462 1.00 7.63 O ATOM 0 H TYR A 59 9.278 6.052 0.151 1.00 7.97 H new ATOM 0 HA TYR A 59 8.838 7.274 2.742 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.683 5.094 1.066 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.588 4.861 2.800 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.029 7.178 4.218 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.064 6.441 -0.020 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.982 8.534 4.410 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.230 8.085 0.251 1.00 6.52 H new ATOM 0 HH TYR A 59 3.814 10.233 2.117 1.00 7.63 H new ATOM 948 N ASN A 60 11.152 5.141 2.420 1.00 12.38 N ATOM 949 CA ASN A 60 12.057 4.265 3.097 1.00 13.94 C ATOM 950 C ASN A 60 11.585 2.877 3.502 1.00 14.16 C ATOM 951 O ASN A 60 11.775 2.410 4.598 1.00 14.26 O ATOM 952 CB ASN A 60 12.858 5.079 4.135 1.00 19.23 C ATOM 953 CG ASN A 60 14.046 4.384 4.737 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.182 4.495 5.937 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.861 3.693 3.951 1.00 24.09 N ATOM 0 H ASN A 60 11.450 5.426 1.487 1.00 12.38 H new ATOM 0 HA ASN A 60 12.748 3.895 2.339 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.201 5.999 3.661 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.183 5.368 4.941 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.666 3.210 4.350 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.683 3.644 2.948 1.00 24.09 H new ATOM 962 N ILE A 61 10.875 2.192 2.581 1.00 11.08 N ATOM 963 CA ILE A 61 10.220 0.927 2.944 1.00 11.78 C ATOM 964 C ILE A 61 11.209 -0.247 2.875 1.00 13.74 C ATOM 965 O ILE A 61 11.663 -0.671 1.802 1.00 14.60 O ATOM 966 CB ILE A 61 8.945 0.722 2.145 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.963 1.925 2.289 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.218 -0.528 2.658 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.597 2.356 3.719 1.00 11.42 C ATOM 0 H ILE A 61 10.745 2.484 1.612 1.00 11.08 H new ATOM 0 HA ILE A 61 9.902 0.976 3.985 1.00 11.78 H new ATOM 0 HB ILE A 61 9.235 0.621 1.099 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.400 2.783 1.777 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.041 1.676 1.763 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.302 -0.677 2.086 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.864 -1.398 2.542 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.970 -0.398 3.712 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.909 3.201 3.680 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.121 1.525 4.239 1.00 11.42 H new ATOM 0 HD13 ILE A 61 8.501 2.649 4.253 1.00 11.42 H new ATOM 981 N GLN A 62 11.565 -0.792 4.032 1.00 13.97 N ATOM 982 CA GLN A 62 12.620 -1.771 4.275 1.00 15.52 C ATOM 983 C GLN A 62 12.120 -3.098 3.786 1.00 13.94 C ATOM 984 O GLN A 62 10.898 -3.343 3.826 1.00 12.15 O ATOM 985 CB GLN A 62 13.145 -1.681 5.709 1.00 19.53 C ATOM 986 CG GLN A 62 13.796 -0.376 6.142 1.00 26.38 C ATOM 987 CD GLN A 62 14.332 -0.425 7.589 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.828 -1.200 8.420 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.339 0.464 7.848 1.00 32.71 N ATOM 0 H GLN A 62 11.084 -0.541 4.896 1.00 13.97 H new ATOM 0 HA GLN A 62 13.529 -1.573 3.707 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.313 -1.881 6.384 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.871 -2.482 5.852 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.616 -0.142 5.463 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.070 0.433 6.056 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.694 1.064 7.103 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.735 0.527 8.786 1.00 32.71 H new ATOM 998 N LYS A 63 13.010 -3.993 3.321 1.00 11.73 N ATOM 999 CA LYS A 63 12.652 -5.306 2.752 1.00 11.97 C ATOM 1000 C LYS A 63 11.915 -6.179 3.725 1.00 10.41 C ATOM 1001 O LYS A 63 12.285 -6.247 4.930 1.00 9.59 O ATOM 1002 CB LYS A 63 13.872 -5.935 2.115 1.00 13.73 C ATOM 1003 CG LYS A 63 14.971 -6.295 3.146 1.00 16.98 C ATOM 1004 CD LYS A 63 16.170 -7.013 2.503 1.00 20.19 C ATOM 1005 CE LYS A 63 17.143 -6.108 1.777 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.557 -6.661 0.538 1.00 25.97 N ATOM 0 H LYS A 63 14.015 -3.822 3.330 1.00 11.73 H new ATOM 0 HA LYS A 63 11.925 -5.166 1.952 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.573 -6.837 1.580 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.285 -5.248 1.376 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.317 -5.385 3.636 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.543 -6.931 3.921 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.710 -7.553 3.280 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.795 -7.757 1.800 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.677 -5.138 1.604 1.00 23.42 H new ATOM 0 HE3 LYS A 63 18.016 -5.934 2.406 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.222 -6.011 0.073 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.025 -7.575 0.705 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.728 -6.803 -0.073 1.00 25.97 H new ATOM 1020 N GLU A 64 10.764 -6.715 3.228 1.00 10.04 N ATOM 1021 CA GLU A 64 9.847 -7.608 3.903 1.00 10.94 C ATOM 1022 C GLU A 64 8.975 -6.915 4.957 1.00 9.74 C ATOM 1023 O GLU A 64 8.695 -7.475 5.990 1.00 9.42 O ATOM 1024 CB GLU A 64 10.592 -8.870 4.432 1.00 18.31 C ATOM 1025 CG GLU A 64 11.369 -9.656 3.365 1.00 24.16 C ATOM 1026 CD GLU A 64 12.052 -10.963 3.849 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.429 -11.738 4.616 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.218 -11.190 3.503 1.00 31.72 O ATOM 0 H GLU A 64 10.454 -6.505 2.279 1.00 10.04 H new ATOM 0 HA GLU A 64 9.127 -7.951 3.160 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.286 -8.563 5.214 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.864 -9.536 4.895 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.684 -9.906 2.555 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.134 -9.003 2.946 1.00 24.16 H new ATOM 1035 N SER A 65 8.670 -5.636 4.742 1.00 6.85 N ATOM 1036 CA SER A 65 7.915 -4.823 5.696 1.00 6.90 C ATOM 1037 C SER A 65 6.431 -5.141 5.547 1.00 4.72 C ATOM 1038 O SER A 65 6.004 -5.653 4.528 1.00 3.91 O ATOM 1039 CB SER A 65 7.941 -3.314 5.432 1.00 7.28 C ATOM 1040 OG SER A 65 9.214 -2.700 5.670 1.00 10.56 O ATOM 0 H SER A 65 8.941 -5.132 3.898 1.00 6.85 H new ATOM 0 HA SER A 65 8.374 -5.053 6.657 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.650 -3.132 4.398 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.194 -2.833 6.063 1.00 7.28 H new ATOM 0 HG SER A 65 9.766 -2.768 4.863 1.00 10.56 H new ATOM 1046 N THR A 66 5.651 -4.916 6.592 1.00 4.48 N ATOM 1047 CA THR A 66 4.237 -5.110 6.553 1.00 3.80 C ATOM 1048 C THR A 66 3.572 -3.764 6.552 1.00 4.60 C ATOM 1049 O THR A 66 3.546 -3.022 7.509 1.00 5.33 O ATOM 1050 CB THR A 66 3.614 -5.872 7.681 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.096 -7.236 7.756 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.147 -6.029 7.451 1.00 3.40 C ATOM 0 H THR A 66 5.999 -4.590 7.494 1.00 4.48 H new ATOM 0 HA THR A 66 4.086 -5.711 5.657 1.00 3.80 H new ATOM 0 HB THR A 66 3.859 -5.307 8.580 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.664 -7.695 8.507 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.706 -6.585 8.279 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.682 -5.045 7.386 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.981 -6.571 6.520 1.00 3.40 H new ATOM 1060 N LEU A 67 2.832 -3.509 5.489 1.00 4.17 N ATOM 1061 CA LEU A 67 2.028 -2.326 5.327 1.00 3.85 C ATOM 1062 C LEU A 67 0.567 -2.609 5.758 1.00 3.80 C ATOM 1063 O LEU A 67 0.030 -3.709 5.781 1.00 5.54 O ATOM 1064 CB LEU A 67 2.132 -1.896 3.892 1.00 7.18 C ATOM 1065 CG LEU A 67 3.496 -1.913 3.188 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.415 -1.583 1.643 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.469 -0.917 3.780 1.00 11.66 C ATOM 0 H LEU A 67 2.777 -4.144 4.693 1.00 4.17 H new ATOM 0 HA LEU A 67 2.383 -1.516 5.964 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.459 -2.529 3.313 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.746 -0.879 3.828 1.00 7.18 H new ATOM 0 HG LEU A 67 3.842 -2.936 3.336 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.416 -1.613 1.212 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.783 -2.319 1.146 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.990 -0.589 1.505 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.417 -0.972 3.244 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.059 0.089 3.691 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.633 -1.150 4.832 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.150 -1.613 6.283 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.496 -1.839 6.855 1.00 4.17 C ATOM 1081 C HIS A 68 -2.488 -1.233 5.868 1.00 5.32 C ATOM 1082 O HIS A 68 -2.502 -0.048 5.560 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.721 -1.267 8.249 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.626 -1.829 9.158 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.617 -1.213 9.250 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.459 -2.978 9.830 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.433 -2.010 10.005 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.848 -3.125 10.332 1.00 16.30 N ATOM 0 H HIS A 68 0.169 -0.645 6.328 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.625 -2.913 6.993 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.680 -0.178 8.228 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.708 -1.542 8.622 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.876 -0.321 8.828 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.241 -3.710 9.970 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.440 -1.746 10.294 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.391 -2.042 5.347 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.363 -1.602 4.281 1.00 3.97 C ATOM 1098 C LEU A 69 -5.518 -0.881 4.991 1.00 5.07 C ATOM 1099 O LEU A 69 -6.070 -1.392 6.002 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.956 -2.843 3.624 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.827 -2.564 2.412 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.179 -2.016 1.158 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.560 -3.823 2.013 1.00 9.96 C ATOM 0 H LEU A 69 -3.497 -3.018 5.625 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.868 -0.968 3.545 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.142 -3.503 3.325 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.548 -3.381 4.364 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.463 -1.757 2.774 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.938 -1.873 0.389 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.705 -1.060 1.381 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.427 -2.719 0.800 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.184 -3.620 1.143 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.838 -4.602 1.768 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.187 -4.156 2.840 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.934 0.275 4.495 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.052 1.081 5.005 1.00 6.26 C ATOM 1117 C VAL A 70 -7.940 1.581 3.866 1.00 9.22 C ATOM 1118 O VAL A 70 -7.529 1.589 2.720 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.627 2.148 5.907 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.948 1.587 7.138 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.649 3.022 5.164 1.00 8.54 C ATOM 0 H VAL A 70 -5.484 0.704 3.686 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.663 0.420 5.621 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.501 2.713 6.229 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.643 2.405 7.790 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.641 0.937 7.672 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.070 1.014 6.840 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.314 3.829 5.816 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -4.790 2.426 4.855 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.134 3.444 4.284 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.167 2.019 4.225 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.937 2.849 3.301 1.00 16.06 C ATOM 1133 C LEU A 71 -9.810 4.363 3.618 1.00 18.09 C ATOM 1134 O LEU A 71 -9.406 4.832 4.694 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.467 2.426 3.354 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.700 1.049 2.751 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.129 0.523 2.660 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.053 1.010 1.341 1.00 19.57 C ATOM 0 H LEU A 71 -9.623 1.817 5.115 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.530 2.687 2.303 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.809 2.431 4.389 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.065 3.162 2.818 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.238 0.374 3.472 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.124 -0.469 2.208 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.559 0.463 3.660 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.727 1.198 2.047 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.212 0.028 0.895 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.509 1.773 0.710 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.983 1.201 1.426 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.091 5.229 2.603 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.347 6.654 2.691 1.00 25.83 C ATOM 1152 C ARG A 72 -11.454 7.089 3.622 1.00 27.74 C ATOM 1153 O ARG A 72 -12.619 6.670 3.561 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.509 7.293 1.385 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.050 8.767 1.122 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.725 8.946 -0.345 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.591 10.420 -0.578 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.095 10.932 -1.721 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.744 10.077 -2.692 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.922 12.251 -1.836 1.00 35.02 N ATOM 0 H ARG A 72 -10.143 4.901 1.639 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.427 7.009 3.156 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.987 6.667 0.661 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.570 7.245 1.141 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.837 9.461 1.417 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.175 8.999 1.729 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.802 8.428 -0.603 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.512 8.525 -0.970 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.887 11.061 0.158 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.856 9.073 -2.552 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.365 10.431 -3.570 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.165 12.867 -1.060 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.547 12.643 -2.700 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.072 8.057 4.486 1.00 28.93 N ATOM 1175 CA LEU A 73 -11.973 9.043 5.150 1.00 30.76 C ATOM 1176 C LEU A 73 -11.835 10.330 4.352 1.00 32.18 C ATOM 1177 O LEU A 73 -10.753 10.565 3.761 1.00 32.31 O ATOM 1178 CB LEU A 73 -11.625 9.215 6.618 1.00 30.53 C ATOM 1179 CG LEU A 73 -11.529 7.888 7.498 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -11.027 8.125 8.890 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -12.901 7.156 7.565 1.00 29.11 C ATOM 0 H LEU A 73 -10.096 8.182 4.753 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.010 8.708 5.154 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -10.668 9.734 6.681 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -12.372 9.868 7.069 1.00 30.53 H new ATOM 0 HG LEU A 73 -10.796 7.260 6.991 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -10.988 7.178 9.429 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -10.028 8.559 8.848 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -11.699 8.810 9.407 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -12.804 6.256 8.172 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -13.644 7.816 8.012 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.217 6.883 6.558 1.00 29.11 H new ATOM 1193 N ARG A 74 -12.953 11.035 4.215 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.976 12.242 3.414 1.00 35.33 C ATOM 1195 C ARG A 74 -12.267 13.460 3.914 1.00 36.22 C ATOM 1196 O ARG A 74 -11.680 14.198 3.137 1.00 36.70 O ATOM 1197 CB ARG A 74 -14.463 12.636 3.048 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.585 13.527 1.843 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.059 13.679 1.377 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.469 12.329 0.843 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.424 11.880 -0.405 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.884 12.609 -1.382 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.905 10.700 -0.706 1.00 41.93 N ATOM 0 H ARG A 74 -13.845 10.790 4.646 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.383 11.939 2.551 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.036 11.725 2.872 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.916 13.137 3.904 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.176 14.510 2.076 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.988 13.118 1.028 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.700 13.982 2.205 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.148 14.446 0.608 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.830 11.672 1.535 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.496 13.530 -1.177 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.859 12.246 -2.335 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.319 10.117 0.022 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.866 10.364 -1.668 1.00 41.93 H new ATOM 1217 N GLY A 75 -12.185 13.696 5.248 1.00 36.31 N ATOM 1218 CA GLY A 75 -11.410 14.794 5.843 1.00 36.07 C ATOM 1219 C GLY A 75 -10.007 14.296 6.214 1.00 36.16 C ATOM 1220 O GLY A 75 -9.191 15.033 6.792 1.00 36.26 O ATOM 0 H GLY A 75 -12.663 13.119 5.940 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -11.338 15.623 5.140 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -11.919 15.172 6.730 1.00 36.07 H new ATOM 1224 N GLY A 76 -9.749 13.056 5.900 1.00 36.05 N ATOM 1225 CA GLY A 76 -8.482 12.371 6.179 1.00 36.19 C ATOM 1226 C GLY A 76 -7.481 12.716 5.034 1.00 36.20 C ATOM 1227 O GLY A 76 -6.350 13.170 5.311 1.00 0.00 O ATOM 1228 OXT GLY A 76 -7.859 12.508 3.837 1.00 0.00 O ATOM 0 H GLY A 76 -10.428 12.460 5.426 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -8.082 12.688 7.142 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -8.637 11.294 6.237 1.00 36.19 H new TER 1232 GLY A 76