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 131:sc= 1.04 USER MOD Set 1.2: A 57 SER OG : rot -83:sc= 0.652 USER MOD Single : A 1 MET CE :methyl -144:sc= -0.135 (180deg=-1.42) USER MOD Single : A 1 MET N :NH3+ 161:sc= 1.29 (180deg=1.11) USER MOD Single : A 2 GLN : amide:sc= -0.0653 X(o=-0.065,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 1.06 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 1.01 (180deg=-0.198!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.317 USER MOD Single : A 20 SER OG : rot 180:sc= 0.105 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00319 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 2.18 (180deg=2.12) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 1.09 (180deg=1.07) USER MOD Single : A 31 GLN : amide:sc= -0.444 K(o=-0.44,f=-1.4) 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=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0.931 K(o=0.93,f=-0.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 59 TYR OH : rot 0:sc= 0.378 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00233) 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 -13.313 3.821 -2.508 1.00 9.67 N ATOM 2 CA MET A 1 -13.026 4.365 -1.162 1.00 10.38 C ATOM 3 C MET A 1 -11.594 4.773 -1.124 1.00 9.62 C ATOM 4 O MET A 1 -10.764 4.214 -1.840 1.00 9.62 O ATOM 5 CB MET A 1 -13.377 3.347 -0.064 1.00 13.77 C ATOM 6 CG MET A 1 -12.760 1.968 -0.304 1.00 16.29 C ATOM 7 SD MET A 1 -12.606 0.775 1.059 1.00 17.17 S ATOM 8 CE MET A 1 -11.170 -0.245 0.616 1.00 16.11 C ATOM 0 H1 MET A 1 -14.179 3.246 -2.473 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.446 4.605 -3.178 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.517 3.229 -2.820 1.00 9.67 H new ATOM 0 HA MET A 1 -13.649 5.238 -0.966 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.036 3.728 0.899 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.461 3.248 -0.002 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.344 1.486 -1.088 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.759 2.129 -0.705 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.344 -1.274 0.930 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.022 -0.215 -0.463 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.281 0.141 1.115 1.00 16.11 H new ATOM 20 N GLN A 2 -11.195 5.789 -0.338 1.00 9.27 N ATOM 21 CA GLN A 2 -9.846 6.243 -0.203 1.00 9.07 C ATOM 22 C GLN A 2 -9.146 5.496 0.879 1.00 8.72 C ATOM 23 O GLN A 2 -9.794 5.173 1.873 1.00 8.22 O ATOM 24 CB GLN A 2 -9.924 7.753 0.080 1.00 14.46 C ATOM 25 CG GLN A 2 -10.490 8.618 -1.048 1.00 17.01 C ATOM 26 CD GLN A 2 -10.559 10.088 -0.659 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.432 10.641 0.008 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.551 10.856 -1.149 1.00 19.49 N ATOM 0 H GLN A 2 -11.850 6.322 0.234 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.265 6.063 -1.107 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.536 7.905 0.969 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.922 8.110 0.317 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.869 8.507 -1.937 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.487 8.265 -1.310 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -8.810 10.430 -1.706 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.535 11.858 -0.960 1.00 19.49 H new ATOM 37 N ILE A 3 -7.836 5.232 0.727 1.00 5.87 N ATOM 38 CA ILE A 3 -6.992 4.776 1.788 1.00 5.07 C ATOM 39 C ILE A 3 -5.772 5.627 1.696 1.00 4.01 C ATOM 40 O ILE A 3 -5.585 6.318 0.696 1.00 4.61 O ATOM 41 CB ILE A 3 -6.661 3.313 1.756 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.757 2.949 0.566 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.953 2.480 1.795 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.279 1.500 0.485 1.00 10.83 C ATOM 0 H ILE A 3 -7.348 5.339 -0.162 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.511 4.875 2.741 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.081 3.072 2.647 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.295 3.182 -0.353 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.880 3.595 0.595 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.703 1.419 1.771 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.502 2.703 2.710 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.571 2.726 0.932 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.651 1.373 -0.397 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.704 1.256 1.378 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.141 0.836 0.416 1.00 10.83 H new ATOM 56 N PHE A 4 -5.025 5.554 2.812 1.00 4.55 N ATOM 57 CA PHE A 4 -3.864 6.375 2.967 1.00 4.68 C ATOM 58 C PHE A 4 -2.686 5.487 3.173 1.00 5.30 C ATOM 59 O PHE A 4 -2.635 4.457 3.844 1.00 5.58 O ATOM 60 CB PHE A 4 -3.881 7.371 4.139 1.00 4.83 C ATOM 61 CG PHE A 4 -5.095 8.234 4.177 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.275 9.238 3.255 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.038 8.090 5.168 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.321 10.128 3.308 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.115 8.945 5.209 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.248 9.979 4.313 1.00 8.90 C ATOM 0 H PHE A 4 -5.221 4.935 3.598 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.827 6.975 2.058 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.811 6.817 5.075 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.997 8.006 4.077 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.560 9.332 2.451 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.934 7.311 5.909 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.412 10.922 2.581 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.874 8.800 5.963 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.074 10.669 4.398 1.00 8.90 H new ATOM 76 N VAL A 5 -1.589 5.967 2.559 1.00 4.44 N ATOM 77 CA VAL A 5 -0.333 5.295 2.683 1.00 3.87 C ATOM 78 C VAL A 5 0.622 6.230 3.342 1.00 4.93 C ATOM 79 O VAL A 5 0.982 7.304 2.861 1.00 6.84 O ATOM 80 CB VAL A 5 0.206 4.633 1.449 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.513 3.904 1.805 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.847 3.610 0.990 1.00 9.13 C ATOM 0 H VAL A 5 -1.571 6.809 1.984 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.496 4.417 3.308 1.00 3.87 H new ATOM 0 HB VAL A 5 0.408 5.360 0.662 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.913 3.419 0.915 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.239 4.623 2.184 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.314 3.152 2.569 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.495 3.103 0.092 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.010 2.877 1.780 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.783 4.124 0.773 1.00 9.13 H new ATOM 92 N LYS A 6 1.088 5.862 4.549 1.00 6.04 N ATOM 93 CA LYS A 6 2.012 6.679 5.272 1.00 6.12 C ATOM 94 C LYS A 6 3.400 6.149 5.159 1.00 6.57 C ATOM 95 O LYS A 6 3.620 4.939 5.146 1.00 5.76 O ATOM 96 CB LYS A 6 1.644 6.840 6.756 1.00 7.45 C ATOM 97 CG LYS A 6 2.451 7.951 7.430 1.00 11.12 C ATOM 98 CD LYS A 6 1.942 8.599 8.719 1.00 14.54 C ATOM 99 CE LYS A 6 0.891 9.709 8.639 1.00 18.84 C ATOM 100 NZ LYS A 6 0.623 10.273 9.980 1.00 20.55 N ATOM 0 H LYS A 6 0.825 4.999 5.024 1.00 6.04 H new ATOM 0 HA LYS A 6 1.957 7.666 4.812 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.580 7.061 6.844 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.818 5.898 7.277 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.442 7.549 7.640 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.579 8.747 6.697 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.532 7.806 9.344 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.807 9.005 9.244 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.237 10.497 7.970 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.032 9.313 8.214 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.092 11.024 9.904 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.272 9.522 10.608 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.501 10.670 10.372 1.00 20.55 H new ATOM 114 N THR A 7 4.313 7.120 4.979 1.00 7.41 N ATOM 115 CA THR A 7 5.689 6.864 4.688 1.00 7.48 C ATOM 116 C THR A 7 6.467 6.977 5.954 1.00 8.75 C ATOM 117 O THR A 7 5.984 7.434 6.990 1.00 8.58 O ATOM 118 CB THR A 7 6.255 7.822 3.683 1.00 9.61 C ATOM 119 OG1 THR A 7 6.291 9.141 4.209 1.00 11.78 O ATOM 120 CG2 THR A 7 5.294 7.921 2.486 1.00 9.17 C ATOM 0 H THR A 7 4.087 8.113 5.038 1.00 7.41 H new ATOM 0 HA THR A 7 5.759 5.864 4.260 1.00 7.48 H new ATOM 0 HB THR A 7 7.249 7.462 3.416 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.665 9.750 3.539 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.699 8.616 1.751 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.178 6.938 2.030 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.323 8.279 2.828 1.00 9.17 H new ATOM 128 N LEU A 8 7.748 6.571 5.904 1.00 9.84 N ATOM 129 CA LEU A 8 8.697 6.627 6.972 1.00 14.15 C ATOM 130 C LEU A 8 8.843 7.917 7.703 1.00 17.37 C ATOM 131 O LEU A 8 8.497 8.111 8.867 1.00 17.01 O ATOM 132 CB LEU A 8 10.100 6.217 6.494 1.00 16.63 C ATOM 133 CG LEU A 8 11.234 6.154 7.531 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.940 5.058 8.570 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.575 5.680 6.945 1.00 19.31 C ATOM 0 H LEU A 8 8.149 6.175 5.054 1.00 9.84 H new ATOM 0 HA LEU A 8 8.262 5.925 7.683 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.019 5.234 6.030 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.402 6.915 5.713 1.00 16.63 H new ATOM 0 HG LEU A 8 11.293 7.169 7.925 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.749 5.022 9.300 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.002 5.281 9.079 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.860 4.093 8.069 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.329 5.660 7.732 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.457 4.679 6.529 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.890 6.365 6.158 1.00 19.31 H new ATOM 147 N THR A 9 9.236 8.909 6.883 1.00 18.33 N ATOM 148 CA THR A 9 9.492 10.261 7.269 1.00 19.24 C ATOM 149 C THR A 9 8.235 11.016 7.539 1.00 19.48 C ATOM 150 O THR A 9 8.205 11.906 8.387 1.00 23.14 O ATOM 151 CB THR A 9 10.466 11.008 6.407 1.00 18.97 C ATOM 152 OG1 THR A 9 9.781 11.317 5.203 1.00 20.24 O ATOM 153 CG2 THR A 9 11.721 10.162 6.133 1.00 19.70 C ATOM 0 H THR A 9 9.384 8.755 5.886 1.00 18.33 H new ATOM 0 HA THR A 9 10.024 10.178 8.217 1.00 19.24 H new ATOM 0 HB THR A 9 10.812 11.916 6.901 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.379 11.810 4.604 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.411 10.727 5.506 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.207 9.916 7.077 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.436 9.243 5.622 1.00 19.70 H new ATOM 161 N GLY A 10 7.113 10.744 6.848 1.00 19.43 N ATOM 162 CA GLY A 10 5.767 11.057 7.215 1.00 18.74 C ATOM 163 C GLY A 10 5.041 11.896 6.221 1.00 17.62 C ATOM 164 O GLY A 10 4.651 13.038 6.462 1.00 19.74 O ATOM 0 H GLY A 10 7.155 10.261 5.951 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.217 10.127 7.360 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.775 11.575 8.174 1.00 18.74 H new ATOM 168 N LYS A 11 4.742 11.274 5.067 1.00 13.56 N ATOM 169 CA LYS A 11 3.790 11.771 4.122 1.00 11.91 C ATOM 170 C LYS A 11 2.531 10.976 4.092 1.00 10.18 C ATOM 171 O LYS A 11 2.569 9.748 4.152 1.00 9.10 O ATOM 172 CB LYS A 11 4.519 11.698 2.769 1.00 13.43 C ATOM 173 CG LYS A 11 4.053 12.753 1.764 1.00 16.69 C ATOM 174 CD LYS A 11 4.705 12.566 0.393 1.00 17.92 C ATOM 175 CE LYS A 11 4.261 13.625 -0.618 1.00 20.81 C ATOM 176 NZ LYS A 11 4.960 13.431 -1.909 1.00 21.93 N ATOM 0 H LYS A 11 5.177 10.396 4.782 1.00 13.56 H new ATOM 0 HA LYS A 11 3.471 12.780 4.382 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.590 11.815 2.936 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.370 10.708 2.339 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.969 12.701 1.660 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.289 13.746 2.145 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.789 12.604 0.502 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.458 11.576 0.009 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.183 13.564 -0.768 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.473 14.621 -0.228 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.332 13.711 -2.689 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.820 14.016 -1.930 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.220 12.430 -2.016 1.00 21.93 H new ATOM 190 N THR A 12 1.409 11.691 3.897 1.00 9.63 N ATOM 191 CA THR A 12 0.185 11.018 3.592 1.00 9.85 C ATOM 192 C THR A 12 -0.140 10.875 2.144 1.00 11.66 C ATOM 193 O THR A 12 -0.411 11.818 1.404 1.00 12.33 O ATOM 194 CB THR A 12 -0.935 11.705 4.315 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.699 11.922 5.698 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.206 10.856 4.145 1.00 9.63 C ATOM 0 H THR A 12 1.347 12.708 3.948 1.00 9.63 H new ATOM 0 HA THR A 12 0.319 9.991 3.932 1.00 9.85 H new ATOM 0 HB THR A 12 -1.035 12.697 3.874 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.473 12.374 6.095 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.036 11.336 4.663 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.444 10.765 3.085 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.040 9.864 4.566 1.00 9.63 H new ATOM 204 N ILE A 13 0.141 9.707 1.538 1.00 10.42 N ATOM 205 CA ILE A 13 -0.164 9.386 0.178 1.00 11.84 C ATOM 206 C ILE A 13 -1.559 8.865 0.167 1.00 10.55 C ATOM 207 O ILE A 13 -1.770 7.670 0.369 1.00 11.92 O ATOM 208 CB ILE A 13 0.838 8.375 -0.296 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.292 8.868 -0.206 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.440 8.180 -1.768 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.397 7.871 -0.553 1.00 16.46 C ATOM 0 H ILE A 13 0.608 8.943 2.026 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.104 10.242 -0.494 1.00 11.84 H new ATOM 0 HB ILE A 13 0.819 7.470 0.312 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.397 9.729 -0.866 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.465 9.222 0.810 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.107 7.454 -2.232 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.586 7.817 -1.822 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.517 9.131 -2.295 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.369 8.353 -0.447 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.340 7.016 0.121 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.271 7.532 -1.581 1.00 16.46 H new ATOM 223 N THR A 14 -2.578 9.714 -0.056 1.00 9.39 N ATOM 224 CA THR A 14 -3.898 9.283 -0.394 1.00 9.63 C ATOM 225 C THR A 14 -3.957 8.522 -1.674 1.00 11.20 C ATOM 226 O THR A 14 -3.353 8.995 -2.635 1.00 11.63 O ATOM 227 CB THR A 14 -4.841 10.443 -0.526 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.630 11.344 0.551 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.281 9.906 -0.473 1.00 11.66 C ATOM 0 H THR A 14 -2.481 10.728 0.000 1.00 9.39 H new ATOM 0 HA THR A 14 -4.194 8.631 0.428 1.00 9.63 H new ATOM 0 HB THR A 14 -4.670 10.964 -1.468 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.918 10.925 1.389 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.982 10.735 -0.567 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.438 9.203 -1.291 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.445 9.398 0.478 1.00 11.66 H new ATOM 237 N LEU A 15 -4.540 7.312 -1.730 1.00 8.29 N ATOM 238 CA LEU A 15 -4.975 6.576 -2.876 1.00 9.03 C ATOM 239 C LEU A 15 -6.451 6.440 -3.034 1.00 8.59 C ATOM 240 O LEU A 15 -7.213 6.351 -2.072 1.00 7.79 O ATOM 241 CB LEU A 15 -4.271 5.209 -2.858 1.00 11.08 C ATOM 242 CG LEU A 15 -2.736 5.243 -2.773 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.221 3.833 -2.438 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.187 5.851 -4.074 1.00 15.88 C ATOM 0 H LEU A 15 -4.726 6.793 -0.872 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.691 7.155 -3.755 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.650 4.639 -2.010 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.553 4.665 -3.759 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.375 5.883 -1.968 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.133 3.848 -2.376 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.635 3.512 -1.482 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.530 3.138 -3.219 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.098 5.882 -4.030 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.498 5.240 -4.921 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.575 6.863 -4.195 1.00 15.88 H new ATOM 256 N GLU A 16 -6.985 6.333 -4.264 1.00 11.04 N ATOM 257 CA GLU A 16 -8.369 5.999 -4.405 1.00 11.50 C ATOM 258 C GLU A 16 -8.349 4.572 -4.834 1.00 10.13 C ATOM 259 O GLU A 16 -7.798 4.143 -5.846 1.00 9.83 O ATOM 260 CB GLU A 16 -9.066 6.884 -5.452 1.00 17.22 C ATOM 261 CG GLU A 16 -10.506 6.384 -5.587 1.00 23.33 C ATOM 262 CD GLU A 16 -11.347 7.283 -6.481 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.986 7.511 -7.667 1.00 28.90 O ATOM 264 OE2 GLU A 16 -12.428 7.769 -6.053 1.00 28.86 O ATOM 0 H GLU A 16 -6.477 6.473 -5.137 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.928 6.157 -3.483 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.050 7.929 -5.143 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.548 6.826 -6.409 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.501 5.373 -5.994 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.963 6.328 -4.599 1.00 23.33 H new ATOM 271 N VAL A 17 -9.065 3.718 -4.080 1.00 8.99 N ATOM 272 CA VAL A 17 -9.059 2.292 -4.183 1.00 8.85 C ATOM 273 C VAL A 17 -10.377 1.610 -4.045 1.00 8.04 C ATOM 274 O VAL A 17 -11.359 2.076 -3.470 1.00 8.99 O ATOM 275 CB VAL A 17 -8.184 1.589 -3.187 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.693 1.862 -3.450 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.532 1.732 -1.696 1.00 10.54 C ATOM 0 H VAL A 17 -9.692 4.049 -3.347 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.683 2.204 -5.202 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.411 0.540 -3.379 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.091 1.337 -2.709 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.429 1.511 -4.447 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.501 2.933 -3.380 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.813 1.171 -1.099 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.495 2.784 -1.413 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.534 1.343 -1.517 1.00 10.54 H new ATOM 287 N GLU A 18 -10.493 0.394 -4.606 1.00 7.29 N ATOM 288 CA GLU A 18 -11.552 -0.547 -4.413 1.00 7.08 C ATOM 289 C GLU A 18 -11.119 -1.676 -3.542 1.00 6.45 C ATOM 290 O GLU A 18 -9.955 -2.069 -3.582 1.00 5.28 O ATOM 291 CB GLU A 18 -12.129 -1.092 -5.731 1.00 10.28 C ATOM 292 CG GLU A 18 -12.684 -0.027 -6.679 1.00 12.65 C ATOM 293 CD GLU A 18 -13.812 0.818 -6.104 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.671 0.235 -5.390 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.770 2.042 -6.399 1.00 18.17 O ATOM 0 H GLU A 18 -9.785 0.040 -5.249 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.351 0.005 -3.917 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.349 -1.649 -6.250 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.924 -1.800 -5.498 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.870 0.634 -6.976 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.042 -0.518 -7.584 1.00 12.65 H new ATOM 302 N PRO A 19 -11.982 -2.277 -2.777 1.00 7.24 N ATOM 303 CA PRO A 19 -11.694 -3.461 -2.021 1.00 7.07 C ATOM 304 C PRO A 19 -11.250 -4.615 -2.853 1.00 6.65 C ATOM 305 O PRO A 19 -10.633 -5.507 -2.273 1.00 6.37 O ATOM 306 CB PRO A 19 -12.890 -3.832 -1.148 1.00 7.61 C ATOM 307 CG PRO A 19 -13.612 -2.476 -1.108 1.00 8.16 C ATOM 308 CD PRO A 19 -13.357 -1.888 -2.505 1.00 7.49 C ATOM 0 HA PRO A 19 -10.842 -3.223 -1.384 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.502 -4.619 -1.590 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.594 -4.177 -0.158 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.678 -2.595 -0.912 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.213 -1.833 -0.324 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.046 -2.294 -3.246 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.480 -0.805 -2.516 1.00 7.49 H new ATOM 316 N SER A 20 -11.627 -4.681 -4.142 1.00 6.80 N ATOM 317 CA SER A 20 -11.347 -5.774 -5.020 1.00 6.28 C ATOM 318 C SER A 20 -9.970 -5.692 -5.583 1.00 8.45 C ATOM 319 O SER A 20 -9.531 -6.619 -6.263 1.00 7.26 O ATOM 320 CB SER A 20 -12.354 -5.732 -6.182 1.00 8.57 C ATOM 321 OG SER A 20 -12.732 -4.404 -6.512 1.00 11.13 O ATOM 0 H SER A 20 -12.154 -3.934 -4.594 1.00 6.80 H new ATOM 0 HA SER A 20 -11.428 -6.701 -4.452 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.917 -6.212 -7.057 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.241 -6.305 -5.913 1.00 8.57 H new ATOM 0 HG SER A 20 -13.371 -4.421 -7.255 1.00 11.13 H new ATOM 327 N ASP A 21 -9.218 -4.607 -5.327 1.00 7.50 N ATOM 328 CA ASP A 21 -7.883 -4.423 -5.808 1.00 7.70 C ATOM 329 C ASP A 21 -6.786 -5.199 -5.164 1.00 7.08 C ATOM 330 O ASP A 21 -6.818 -5.417 -3.954 1.00 8.11 O ATOM 331 CB ASP A 21 -7.570 -2.925 -5.663 1.00 11.00 C ATOM 332 CG ASP A 21 -8.522 -1.998 -6.406 1.00 15.32 C ATOM 333 OD1 ASP A 21 -9.178 -2.480 -7.368 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.447 -0.758 -6.197 1.00 14.36 O ATOM 0 H ASP A 21 -9.553 -3.826 -4.762 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.891 -4.807 -6.828 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.586 -2.666 -4.604 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.556 -2.744 -6.020 1.00 11.00 H new ATOM 339 N THR A 22 -5.729 -5.631 -5.875 1.00 5.37 N ATOM 340 CA THR A 22 -4.586 -6.337 -5.386 1.00 6.01 C ATOM 341 C THR A 22 -3.556 -5.350 -4.958 1.00 8.01 C ATOM 342 O THR A 22 -3.576 -4.220 -5.443 1.00 8.11 O ATOM 343 CB THR A 22 -4.050 -7.280 -6.423 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.483 -6.583 -7.523 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.140 -8.237 -6.934 1.00 9.65 C ATOM 0 H THR A 22 -5.671 -5.471 -6.881 1.00 5.37 H new ATOM 0 HA THR A 22 -4.873 -6.945 -4.528 1.00 6.01 H new ATOM 0 HB THR A 22 -3.268 -7.863 -5.936 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.142 -7.227 -8.178 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.716 -8.905 -7.683 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.527 -8.825 -6.102 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.951 -7.660 -7.379 1.00 9.65 H new ATOM 353 N ILE A 23 -2.649 -5.691 -4.024 1.00 8.32 N ATOM 354 CA ILE A 23 -1.617 -4.820 -3.555 1.00 9.92 C ATOM 355 C ILE A 23 -0.652 -4.440 -4.625 1.00 10.01 C ATOM 356 O ILE A 23 -0.124 -3.338 -4.760 1.00 8.71 O ATOM 357 CB ILE A 23 -0.917 -5.437 -2.381 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.791 -5.341 -1.119 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.461 -4.879 -1.988 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.865 -3.943 -0.507 1.00 12.30 C ATOM 0 H ILE A 23 -2.635 -6.609 -3.579 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.092 -3.892 -3.236 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.748 -6.453 -2.737 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.800 -5.670 -1.365 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.404 -6.032 -0.370 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.841 -5.424 -1.124 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.152 -4.995 -2.823 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.368 -3.822 -1.739 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.501 -3.966 0.378 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -0.864 -3.616 -0.226 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.283 -3.248 -1.236 1.00 12.30 H new ATOM 372 N GLU A 24 -0.479 -5.312 -5.635 1.00 9.54 N ATOM 373 CA GLU A 24 0.203 -5.044 -6.863 1.00 11.81 C ATOM 374 C GLU A 24 -0.341 -3.841 -7.554 1.00 11.14 C ATOM 375 O GLU A 24 0.462 -2.919 -7.686 1.00 10.62 O ATOM 376 CB GLU A 24 0.170 -6.294 -7.758 1.00 19.24 C ATOM 377 CG GLU A 24 1.133 -6.055 -8.922 1.00 27.76 C ATOM 378 CD GLU A 24 1.257 -7.343 -9.724 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.307 -8.158 -9.580 1.00 36.51 O ATOM 380 OE2 GLU A 24 2.176 -7.429 -10.581 1.00 34.80 O ATOM 0 H GLU A 24 -0.839 -6.265 -5.590 1.00 9.54 H new ATOM 0 HA GLU A 24 1.244 -4.811 -6.638 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.465 -7.178 -7.192 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.840 -6.474 -8.127 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.766 -5.248 -9.557 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.109 -5.747 -8.548 1.00 27.76 H new ATOM 387 N ASN A 25 -1.655 -3.759 -7.829 1.00 9.43 N ATOM 388 CA ASN A 25 -2.324 -2.623 -8.385 1.00 10.96 C ATOM 389 C ASN A 25 -2.293 -1.387 -7.553 1.00 9.68 C ATOM 390 O ASN A 25 -2.087 -0.303 -8.097 1.00 9.33 O ATOM 391 CB ASN A 25 -3.793 -2.945 -8.705 1.00 16.78 C ATOM 392 CG ASN A 25 -4.414 -2.111 -9.817 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.407 -1.407 -9.638 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.839 -2.196 -11.046 1.00 24.70 N ATOM 0 H ASN A 25 -2.291 -4.537 -7.651 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.753 -2.410 -9.289 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.866 -3.998 -8.979 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.383 -2.810 -7.799 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.231 -1.673 -11.830 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.016 -2.782 -11.185 1.00 24.70 H new ATOM 401 N VAL A 26 -2.467 -1.439 -6.221 1.00 6.52 N ATOM 402 CA VAL A 26 -2.381 -0.341 -5.308 1.00 5.53 C ATOM 403 C VAL A 26 -1.026 0.279 -5.309 1.00 4.42 C ATOM 404 O VAL A 26 -0.935 1.498 -5.444 1.00 3.40 O ATOM 405 CB VAL A 26 -2.597 -0.679 -3.863 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.347 0.455 -2.856 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.961 -1.307 -3.532 1.00 8.12 C ATOM 0 H VAL A 26 -2.684 -2.316 -5.747 1.00 6.52 H new ATOM 0 HA VAL A 26 -3.176 0.309 -5.674 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.814 -1.427 -3.737 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.535 0.092 -1.845 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.313 0.790 -2.935 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.016 1.288 -3.073 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.017 -1.513 -2.463 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.757 -0.616 -3.810 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.078 -2.237 -4.088 1.00 8.12 H new ATOM 417 N LYS A 27 0.120 -0.422 -5.258 1.00 2.64 N ATOM 418 CA LYS A 27 1.442 0.121 -5.297 1.00 4.14 C ATOM 419 C LYS A 27 1.817 0.740 -6.600 1.00 5.58 C ATOM 420 O LYS A 27 2.716 1.578 -6.634 1.00 4.11 O ATOM 421 CB LYS A 27 2.451 -0.982 -4.935 1.00 3.97 C ATOM 422 CG LYS A 27 2.437 -1.535 -3.509 1.00 7.45 C ATOM 423 CD LYS A 27 3.674 -2.394 -3.237 1.00 9.02 C ATOM 424 CE LYS A 27 3.604 -3.681 -4.061 1.00 12.90 C ATOM 425 NZ LYS A 27 4.872 -4.413 -3.840 1.00 15.47 N ATOM 0 H LYS A 27 0.122 -1.439 -5.184 1.00 2.64 H new ATOM 0 HA LYS A 27 1.462 0.932 -4.569 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.291 -1.817 -5.617 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.451 -0.596 -5.133 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.399 -0.711 -2.797 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.537 -2.130 -3.356 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.577 -1.838 -3.490 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.735 -2.634 -2.176 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.752 -4.288 -3.755 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.470 -3.454 -5.119 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.848 -5.314 -4.359 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.669 -3.838 -4.181 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.991 -4.602 -2.824 1.00 15.47 H new ATOM 439 N ALA A 28 1.099 0.354 -7.669 1.00 6.61 N ATOM 440 CA ALA A 28 1.226 0.914 -8.979 1.00 7.74 C ATOM 441 C ALA A 28 0.756 2.323 -9.099 1.00 9.17 C ATOM 442 O ALA A 28 1.297 3.031 -9.947 1.00 11.45 O ATOM 443 CB ALA A 28 0.401 0.090 -9.983 1.00 7.68 C ATOM 0 H ALA A 28 0.396 -0.384 -7.618 1.00 6.61 H new ATOM 0 HA ALA A 28 2.296 0.893 -9.187 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.502 0.522 -10.979 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.764 -0.938 -9.995 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.648 0.101 -9.688 1.00 7.68 H new ATOM 449 N LYS A 29 -0.206 2.742 -8.258 1.00 8.96 N ATOM 450 CA LYS A 29 -0.650 4.101 -8.243 1.00 7.90 C ATOM 451 C LYS A 29 0.244 4.943 -7.400 1.00 6.92 C ATOM 452 O LYS A 29 0.276 6.153 -7.618 1.00 6.87 O ATOM 453 CB LYS A 29 -2.065 4.174 -7.645 1.00 10.28 C ATOM 454 CG LYS A 29 -3.126 3.533 -8.543 1.00 14.94 C ATOM 455 CD LYS A 29 -4.448 3.397 -7.784 1.00 19.69 C ATOM 456 CE LYS A 29 -5.627 2.977 -8.664 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.761 2.437 -7.881 1.00 24.98 N ATOM 0 H LYS A 29 -0.678 2.137 -7.586 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.640 4.468 -9.269 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.070 3.678 -6.675 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.327 5.218 -7.470 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.272 4.140 -9.436 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.787 2.552 -8.876 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.324 2.665 -6.986 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.683 4.350 -7.309 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.967 3.836 -9.243 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.292 2.224 -9.377 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.562 2.247 -8.516 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.472 1.553 -7.415 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -7.047 3.130 -7.160 1.00 24.98 H new ATOM 471 N ILE A 30 0.905 4.412 -6.355 1.00 4.57 N ATOM 472 CA ILE A 30 1.984 5.088 -5.704 1.00 5.58 C ATOM 473 C ILE A 30 3.123 5.322 -6.635 1.00 7.26 C ATOM 474 O ILE A 30 3.736 6.388 -6.589 1.00 9.46 O ATOM 475 CB ILE A 30 2.341 4.291 -4.485 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.223 4.078 -3.450 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.458 5.049 -3.747 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.625 3.149 -2.306 1.00 2.00 C ATOM 0 H ILE A 30 0.687 3.499 -5.956 1.00 4.57 H new ATOM 0 HA ILE A 30 1.691 6.089 -5.388 1.00 5.58 H new ATOM 0 HB ILE A 30 2.607 3.304 -4.863 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.930 5.044 -3.038 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.347 3.667 -3.952 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.743 4.496 -2.852 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.323 5.150 -4.402 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.100 6.039 -3.463 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.790 3.043 -1.613 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.890 2.171 -2.708 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.482 3.569 -1.780 1.00 2.00 H new ATOM 490 N GLN A 31 3.260 4.406 -7.610 1.00 7.06 N ATOM 491 CA GLN A 31 4.279 4.579 -8.599 1.00 8.67 C ATOM 492 C GLN A 31 3.983 5.588 -9.654 1.00 10.90 C ATOM 493 O GLN A 31 4.814 6.440 -9.963 1.00 9.63 O ATOM 494 CB GLN A 31 4.551 3.285 -9.384 1.00 9.12 C ATOM 495 CG GLN A 31 5.833 3.351 -10.216 1.00 10.76 C ATOM 496 CD GLN A 31 6.065 2.108 -11.063 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.167 1.281 -11.211 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.244 1.989 -11.731 1.00 14.76 N ATOM 0 H GLN A 31 2.685 3.570 -7.714 1.00 7.06 H new ATOM 0 HA GLN A 31 5.123 4.907 -7.992 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.619 2.450 -8.686 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.707 3.081 -10.043 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.791 4.224 -10.868 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.684 3.492 -9.549 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.979 2.684 -11.597 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.393 1.205 -12.366 1.00 14.76 H new ATOM 507 N ASP A 32 2.754 5.554 -10.200 1.00 10.93 N ATOM 508 CA ASP A 32 2.110 6.580 -10.961 1.00 14.01 C ATOM 509 C ASP A 32 2.339 7.935 -10.385 1.00 14.04 C ATOM 510 O ASP A 32 2.802 8.890 -11.007 1.00 13.39 O ATOM 511 CB ASP A 32 0.697 6.154 -11.393 1.00 18.01 C ATOM 512 CG ASP A 32 0.036 7.237 -12.234 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.191 7.314 -13.482 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.810 7.985 -11.676 1.00 25.17 O ATOM 0 H ASP A 32 2.158 4.732 -10.098 1.00 10.93 H new ATOM 0 HA ASP A 32 2.589 6.709 -11.931 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.751 5.227 -11.964 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.089 5.951 -10.512 1.00 18.01 H new ATOM 519 N LYS A 33 2.002 8.108 -9.095 1.00 14.22 N ATOM 520 CA LYS A 33 2.101 9.357 -8.405 1.00 14.00 C ATOM 521 C LYS A 33 3.405 9.854 -7.884 1.00 12.37 C ATOM 522 O LYS A 33 3.992 10.856 -8.290 1.00 12.17 O ATOM 523 CB LYS A 33 1.183 9.319 -7.172 1.00 18.62 C ATOM 524 CG LYS A 33 0.889 10.738 -6.679 1.00 24.00 C ATOM 525 CD LYS A 33 -0.418 10.751 -5.885 1.00 27.61 C ATOM 526 CE LYS A 33 -1.037 12.149 -5.847 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.209 12.150 -4.943 1.00 30.06 N ATOM 0 H LYS A 33 1.648 7.351 -8.511 1.00 14.22 H new ATOM 0 HA LYS A 33 1.848 10.040 -9.215 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.250 8.814 -7.421 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.655 8.742 -6.377 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.708 11.092 -6.054 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.817 11.420 -7.527 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.124 10.051 -6.333 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.230 10.407 -4.868 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.300 12.875 -5.503 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.339 12.451 -6.850 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.628 13.102 -4.919 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.915 11.469 -5.289 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.909 11.880 -3.985 1.00 30.06 H new ATOM 541 N GLU A 34 4.057 9.139 -6.950 1.00 10.11 N ATOM 542 CA GLU A 34 5.217 9.543 -6.217 1.00 10.07 C ATOM 543 C GLU A 34 6.388 9.126 -7.039 1.00 9.32 C ATOM 544 O GLU A 34 7.361 9.866 -7.175 1.00 11.61 O ATOM 545 CB GLU A 34 5.323 8.766 -4.894 1.00 14.77 C ATOM 546 CG GLU A 34 4.264 9.254 -3.903 1.00 18.75 C ATOM 547 CD GLU A 34 4.367 10.737 -3.576 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.494 11.189 -3.239 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.401 11.546 -3.559 1.00 25.19 O ATOM 0 H GLU A 34 3.747 8.203 -6.687 1.00 10.11 H new ATOM 0 HA GLU A 34 5.173 10.613 -6.013 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.193 7.700 -5.080 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.317 8.896 -4.467 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.275 9.049 -4.312 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.352 8.681 -2.980 1.00 18.75 H new ATOM 556 N GLY A 35 6.344 7.975 -7.733 1.00 7.22 N ATOM 557 CA GLY A 35 7.470 7.398 -8.400 1.00 6.29 C ATOM 558 C GLY A 35 8.442 6.777 -7.457 1.00 6.93 C ATOM 559 O GLY A 35 9.429 7.440 -7.143 1.00 7.41 O ATOM 0 H GLY A 35 5.491 7.425 -7.834 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.122 6.643 -9.105 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.976 8.168 -8.982 1.00 6.29 H new ATOM 563 N ILE A 36 8.181 5.541 -6.996 1.00 5.86 N ATOM 564 CA ILE A 36 9.048 4.689 -6.243 1.00 6.07 C ATOM 565 C ILE A 36 8.837 3.391 -6.944 1.00 6.36 C ATOM 566 O ILE A 36 7.651 3.116 -7.123 1.00 6.18 O ATOM 567 CB ILE A 36 8.618 4.596 -4.809 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.570 5.962 -4.104 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.466 3.524 -4.105 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.220 5.723 -2.636 1.00 9.49 C ATOM 0 H ILE A 36 7.278 5.099 -7.168 1.00 5.86 H new ATOM 0 HA ILE A 36 10.084 5.027 -6.202 1.00 6.07 H new ATOM 0 HB ILE A 36 7.579 4.270 -4.758 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.531 6.469 -4.189 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.827 6.607 -4.573 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.162 3.447 -3.061 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.319 2.563 -4.597 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.519 3.801 -4.157 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.179 6.678 -2.112 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.250 5.230 -2.569 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.981 5.090 -2.179 1.00 9.49 H new ATOM 582 N PRO A 37 9.728 2.554 -7.387 1.00 8.65 N ATOM 583 CA PRO A 37 9.354 1.352 -8.073 1.00 9.18 C ATOM 584 C PRO A 37 8.695 0.317 -7.227 1.00 9.85 C ATOM 585 O PRO A 37 8.922 0.412 -6.022 1.00 8.51 O ATOM 586 CB PRO A 37 10.649 0.880 -8.730 1.00 11.42 C ATOM 587 CG PRO A 37 11.404 2.173 -9.075 1.00 9.27 C ATOM 588 CD PRO A 37 10.999 3.056 -7.885 1.00 8.33 C ATOM 0 HA PRO A 37 8.566 1.547 -8.801 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.229 0.251 -8.055 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.447 0.289 -9.623 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.482 2.022 -9.132 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.091 2.594 -10.030 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.759 3.021 -7.104 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.907 4.097 -8.193 1.00 8.33 H new ATOM 596 N PRO A 38 7.811 -0.519 -7.685 1.00 8.71 N ATOM 597 CA PRO A 38 6.877 -1.033 -6.727 1.00 9.08 C ATOM 598 C PRO A 38 7.311 -2.333 -6.143 1.00 9.28 C ATOM 599 O PRO A 38 6.558 -2.892 -5.347 1.00 6.50 O ATOM 600 CB PRO A 38 5.608 -1.286 -7.538 1.00 10.31 C ATOM 601 CG PRO A 38 6.143 -1.660 -8.930 1.00 10.81 C ATOM 602 CD PRO A 38 7.369 -0.741 -9.053 1.00 12.00 C ATOM 0 HA PRO A 38 6.762 -0.335 -5.898 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.010 -2.090 -7.108 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.973 -0.401 -7.576 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.414 -2.714 -8.994 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.410 -1.471 -9.714 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.153 -1.206 -9.651 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.111 0.198 -9.542 1.00 12.00 H new ATOM 610 N ASP A 39 8.525 -2.777 -6.516 1.00 11.20 N ATOM 611 CA ASP A 39 9.244 -3.934 -6.081 1.00 14.96 C ATOM 612 C ASP A 39 9.924 -3.538 -4.816 1.00 13.99 C ATOM 613 O ASP A 39 9.948 -4.283 -3.838 1.00 13.75 O ATOM 614 CB ASP A 39 10.213 -4.422 -7.172 1.00 24.16 C ATOM 615 CG ASP A 39 11.153 -3.412 -7.813 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.654 -2.338 -8.243 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.352 -3.784 -7.920 1.00 34.22 O ATOM 0 H ASP A 39 9.065 -2.257 -7.208 1.00 11.20 H new ATOM 0 HA ASP A 39 8.589 -4.785 -5.897 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.823 -5.216 -6.742 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.618 -4.872 -7.967 1.00 24.16 H new ATOM 622 N GLN A 40 10.433 -2.293 -4.777 1.00 11.60 N ATOM 623 CA GLN A 40 11.029 -1.597 -3.679 1.00 10.76 C ATOM 624 C GLN A 40 9.992 -1.314 -2.647 1.00 8.01 C ATOM 625 O GLN A 40 10.333 -1.343 -1.466 1.00 8.96 O ATOM 626 CB GLN A 40 11.833 -0.354 -4.097 1.00 11.14 C ATOM 627 CG GLN A 40 12.951 -0.755 -5.062 1.00 14.85 C ATOM 628 CD GLN A 40 13.678 0.459 -5.622 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.623 1.517 -4.997 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.423 0.193 -6.729 1.00 18.16 N ATOM 0 H GLN A 40 10.424 -1.710 -5.614 1.00 11.60 H new ATOM 0 HA GLN A 40 11.782 -2.249 -3.236 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.174 0.373 -4.572 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.257 0.128 -3.216 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.663 -1.399 -4.546 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.531 -1.337 -5.882 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.383 -0.730 -7.161 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.021 0.917 -7.127 1.00 18.16 H new ATOM 639 N GLN A 41 8.749 -0.979 -3.037 1.00 6.52 N ATOM 640 CA GLN A 41 7.729 -0.617 -2.103 1.00 3.87 C ATOM 641 C GLN A 41 7.069 -1.839 -1.563 1.00 4.79 C ATOM 642 O GLN A 41 6.748 -2.859 -2.171 1.00 6.34 O ATOM 643 CB GLN A 41 6.508 -0.002 -2.807 1.00 4.20 C ATOM 644 CG GLN A 41 6.648 1.408 -3.383 1.00 3.20 C ATOM 645 CD GLN A 41 5.398 1.685 -4.205 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.286 1.378 -3.778 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.587 2.081 -5.493 1.00 7.13 N ATOM 0 H GLN A 41 8.448 -0.959 -4.011 1.00 6.52 H new ATOM 0 HA GLN A 41 8.232 0.030 -1.384 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.220 -0.668 -3.620 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.682 0.008 -2.096 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.753 2.141 -2.583 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.541 1.483 -4.004 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.521 2.329 -5.818 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.794 2.129 -6.133 1.00 7.13 H new ATOM 656 N ARG A 42 6.969 -1.775 -0.223 1.00 5.73 N ATOM 657 CA ARG A 42 6.271 -2.808 0.476 1.00 6.97 C ATOM 658 C ARG A 42 5.241 -2.188 1.355 1.00 7.15 C ATOM 659 O ARG A 42 5.581 -1.241 2.062 1.00 7.33 O ATOM 660 CB ARG A 42 7.225 -3.540 1.435 1.00 13.23 C ATOM 661 CG ARG A 42 6.827 -4.975 1.787 1.00 21.27 C ATOM 662 CD ARG A 42 7.938 -5.704 2.545 1.00 26.14 C ATOM 663 NE ARG A 42 7.647 -7.159 2.677 1.00 32.26 N ATOM 664 CZ ARG A 42 8.488 -8.048 3.281 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.728 -7.649 3.688 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.118 -9.353 3.433 1.00 36.39 N ATOM 0 H ARG A 42 7.357 -1.034 0.361 1.00 5.73 H new ATOM 0 HA ARG A 42 5.845 -3.485 -0.264 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.220 -3.556 0.989 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.298 -2.964 2.358 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.921 -4.962 2.393 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.592 -5.521 0.874 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.885 -5.568 2.024 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.053 -5.264 3.536 1.00 26.14 H new ATOM 0 HE ARG A 42 6.769 -7.511 2.294 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.027 -6.685 3.541 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.355 -8.315 4.139 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.209 -9.668 3.094 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.751 -10.013 3.885 1.00 36.39 H new ATOM 680 N LEU A 43 3.989 -2.678 1.385 1.00 4.65 N ATOM 681 CA LEU A 43 2.958 -2.154 2.226 1.00 3.51 C ATOM 682 C LEU A 43 2.765 -3.085 3.374 1.00 5.56 C ATOM 683 O LEU A 43 2.759 -4.313 3.430 1.00 4.19 O ATOM 684 CB LEU A 43 1.593 -2.102 1.518 1.00 3.74 C ATOM 685 CG LEU A 43 1.729 -1.175 0.299 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.382 -0.914 -0.395 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.389 0.181 0.598 1.00 9.55 C ATOM 0 H LEU A 43 3.685 -3.462 0.807 1.00 4.65 H new ATOM 0 HA LEU A 43 3.268 -1.151 2.518 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.287 -3.100 1.206 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.825 -1.730 2.196 1.00 3.74 H new ATOM 0 HG LEU A 43 2.392 -1.731 -0.365 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.535 -0.254 -1.249 1.00 6.41 H new ATOM 0 HD12 LEU A 43 -0.040 -1.859 -0.738 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.305 -0.444 0.309 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.444 0.769 -0.318 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.797 0.718 1.339 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.395 0.019 0.985 1.00 9.55 H new ATOM 699 N ILE A 44 2.575 -2.441 4.540 1.00 4.58 N ATOM 700 CA ILE A 44 2.213 -3.061 5.777 1.00 5.55 C ATOM 701 C ILE A 44 0.956 -2.488 6.335 1.00 5.46 C ATOM 702 O ILE A 44 0.764 -1.273 6.335 1.00 6.04 O ATOM 703 CB ILE A 44 3.319 -2.800 6.756 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.725 -2.991 6.163 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.128 -3.743 7.957 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.103 -4.425 5.798 1.00 13.90 C ATOM 0 H ILE A 44 2.680 -1.430 4.623 1.00 4.58 H new ATOM 0 HA ILE A 44 2.056 -4.125 5.603 1.00 5.55 H new ATOM 0 HB ILE A 44 3.258 -1.753 7.052 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.808 -2.374 5.268 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.455 -2.614 6.879 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.922 -3.572 8.684 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.162 -3.548 8.422 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.165 -4.778 7.617 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.113 -4.442 5.390 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.061 -5.050 6.690 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.404 -4.807 5.054 1.00 13.90 H new ATOM 718 N PHE A 45 -0.021 -3.238 6.876 1.00 6.75 N ATOM 719 CA PHE A 45 -1.100 -2.758 7.682 1.00 4.70 C ATOM 720 C PHE A 45 -1.007 -3.617 8.896 1.00 6.34 C ATOM 721 O PHE A 45 -1.004 -4.844 8.813 1.00 5.45 O ATOM 722 CB PHE A 45 -2.408 -3.042 6.924 1.00 5.51 C ATOM 723 CG PHE A 45 -3.558 -2.525 7.720 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.723 -1.172 7.902 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.400 -3.341 8.437 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.638 -0.649 8.785 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.418 -2.854 9.222 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.511 -1.497 9.425 1.00 6.84 C ATOM 0 H PHE A 45 -0.058 -4.248 6.740 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.068 -1.694 7.917 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.385 -2.566 5.944 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.519 -4.113 6.755 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.109 -0.493 7.328 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.256 -4.410 8.381 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.671 0.414 8.973 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.133 -3.526 9.672 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.267 -1.099 10.085 1.00 6.84 H new ATOM 738 N ALA A 46 -0.908 -2.947 10.058 1.00 6.53 N ATOM 739 CA ALA A 46 -0.686 -3.330 11.418 1.00 7.15 C ATOM 740 C ALA A 46 0.401 -4.311 11.693 1.00 9.00 C ATOM 741 O ALA A 46 1.572 -3.958 11.825 1.00 11.15 O ATOM 742 CB ALA A 46 -2.034 -3.702 12.059 1.00 8.99 C ATOM 0 H ALA A 46 -1.005 -1.932 10.023 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.266 -2.450 11.905 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.875 -3.996 13.097 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.703 -2.842 12.024 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.480 -4.532 11.512 1.00 8.99 H new ATOM 748 N GLY A 47 0.044 -5.597 11.855 1.00 9.35 N ATOM 749 CA GLY A 47 0.937 -6.649 12.233 1.00 11.68 C ATOM 750 C GLY A 47 1.517 -7.401 11.085 1.00 11.14 C ATOM 751 O GLY A 47 2.612 -7.958 11.155 1.00 13.93 O ATOM 0 H GLY A 47 -0.914 -5.919 11.716 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.750 -6.226 12.823 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.405 -7.348 12.879 1.00 11.68 H new ATOM 755 N LYS A 48 0.895 -7.307 9.897 1.00 10.47 N ATOM 756 CA LYS A 48 1.212 -8.203 8.828 1.00 8.82 C ATOM 757 C LYS A 48 1.530 -7.593 7.506 1.00 7.68 C ATOM 758 O LYS A 48 0.902 -6.611 7.113 1.00 6.47 O ATOM 759 CB LYS A 48 -0.020 -9.087 8.574 1.00 9.74 C ATOM 760 CG LYS A 48 0.190 -10.248 7.599 1.00 14.14 C ATOM 761 CD LYS A 48 -1.101 -11.067 7.550 1.00 16.32 C ATOM 762 CE LYS A 48 -1.292 -12.141 8.623 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.632 -12.767 8.594 1.00 23.92 N ATOM 0 H LYS A 48 0.178 -6.616 9.677 1.00 10.47 H new ATOM 0 HA LYS A 48 2.112 -8.715 9.167 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.357 -9.493 9.528 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.825 -8.458 8.194 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.440 -9.872 6.607 1.00 14.14 H new ATOM 0 HG3 LYS A 48 1.024 -10.871 7.923 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.942 -10.376 7.611 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.157 -11.551 6.575 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.535 -12.914 8.492 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.127 -11.697 9.605 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.696 -13.484 9.344 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.359 -12.039 8.748 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.784 -13.218 7.670 1.00 23.92 H new ATOM 777 N GLN A 49 2.617 -8.036 6.850 1.00 8.89 N ATOM 778 CA GLN A 49 3.170 -7.436 5.676 1.00 7.18 C ATOM 779 C GLN A 49 2.380 -7.967 4.530 1.00 8.23 C ATOM 780 O GLN A 49 2.114 -9.157 4.374 1.00 9.70 O ATOM 781 CB GLN A 49 4.652 -7.833 5.565 1.00 11.67 C ATOM 782 CG GLN A 49 5.341 -7.615 6.913 1.00 15.82 C ATOM 783 CD GLN A 49 6.859 -7.710 6.863 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.506 -6.772 6.400 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.420 -8.875 7.284 1.00 20.67 N ATOM 0 H GLN A 49 3.138 -8.858 7.156 1.00 8.89 H new ATOM 0 HA GLN A 49 3.121 -6.347 5.697 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.738 -8.877 5.265 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.142 -7.239 4.794 1.00 11.67 H new ATOM 0 HG2 GLN A 49 5.063 -6.633 7.296 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.966 -8.352 7.623 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.831 -9.618 7.660 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.430 -9.006 7.224 1.00 20.67 H new ATOM 794 N LEU A 50 2.001 -7.032 3.640 1.00 6.51 N ATOM 795 CA LEU A 50 1.009 -7.308 2.647 1.00 7.41 C ATOM 796 C LEU A 50 1.631 -7.786 1.380 1.00 8.27 C ATOM 797 O LEU A 50 2.688 -7.288 0.998 1.00 8.34 O ATOM 798 CB LEU A 50 0.149 -6.051 2.436 1.00 7.13 C ATOM 799 CG LEU A 50 -0.468 -5.308 3.633 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.362 -4.095 3.322 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.310 -6.268 4.489 1.00 8.14 C ATOM 0 H LEU A 50 2.381 -6.086 3.608 1.00 6.51 H new ATOM 0 HA LEU A 50 0.363 -8.116 2.991 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.762 -5.331 1.894 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.672 -6.332 1.776 1.00 7.13 H new ATOM 0 HG LEU A 50 0.413 -4.922 4.146 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.730 -3.666 4.254 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.784 -3.346 2.781 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.206 -4.413 2.710 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.738 -5.724 5.331 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.112 -6.688 3.882 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.677 -7.074 4.861 1.00 8.14 H new ATOM 813 N GLU A 51 1.179 -8.875 0.733 1.00 9.43 N ATOM 814 CA GLU A 51 1.810 -9.387 -0.444 1.00 11.90 C ATOM 815 C GLU A 51 1.012 -8.953 -1.625 1.00 11.49 C ATOM 816 O GLU A 51 -0.146 -8.543 -1.552 1.00 9.88 O ATOM 817 CB GLU A 51 1.847 -10.924 -0.408 1.00 16.56 C ATOM 818 CG GLU A 51 2.894 -11.513 0.540 1.00 26.06 C ATOM 819 CD GLU A 51 4.340 -11.381 0.085 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.847 -10.227 0.073 1.00 33.44 O ATOM 821 OE2 GLU A 51 4.931 -12.417 -0.323 1.00 32.13 O ATOM 0 H GLU A 51 0.363 -9.409 1.031 1.00 9.43 H new ATOM 0 HA GLU A 51 2.832 -9.011 -0.502 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.863 -11.291 -0.116 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.039 -11.294 -1.415 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.792 -11.029 1.511 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.673 -12.570 0.686 1.00 26.06 H new ATOM 828 N ASP A 52 1.680 -9.096 -2.784 1.00 12.71 N ATOM 829 CA ASP A 52 1.328 -8.433 -4.002 1.00 16.56 C ATOM 830 C ASP A 52 -0.020 -8.765 -4.542 1.00 15.83 C ATOM 831 O ASP A 52 -0.893 -7.900 -4.592 1.00 17.21 O ATOM 832 CB ASP A 52 2.393 -8.540 -5.106 1.00 21.05 C ATOM 833 CG ASP A 52 3.587 -7.651 -4.790 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.409 -8.103 -3.948 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.824 -6.544 -5.343 1.00 28.37 O ATOM 0 H ASP A 52 2.498 -9.698 -2.876 1.00 12.71 H new ATOM 0 HA ASP A 52 1.282 -7.391 -3.686 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.720 -9.575 -5.204 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.961 -8.250 -6.064 1.00 21.05 H new ATOM 840 N GLY A 53 -0.264 -10.065 -4.788 1.00 15.00 N ATOM 841 CA GLY A 53 -1.489 -10.457 -5.412 1.00 11.77 C ATOM 842 C GLY A 53 -2.627 -10.703 -4.483 1.00 11.10 C ATOM 843 O GLY A 53 -3.543 -11.417 -4.890 1.00 11.25 O ATOM 0 H GLY A 53 0.372 -10.830 -4.561 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.781 -9.682 -6.120 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.310 -11.364 -5.989 1.00 11.77 H new ATOM 847 N ARG A 54 -2.590 -10.200 -3.236 1.00 8.53 N ATOM 848 CA ARG A 54 -3.653 -10.447 -2.312 1.00 9.05 C ATOM 849 C ARG A 54 -4.478 -9.212 -2.195 1.00 8.96 C ATOM 850 O ARG A 54 -4.041 -8.089 -2.439 1.00 11.60 O ATOM 851 CB ARG A 54 -3.185 -10.823 -0.896 1.00 7.97 C ATOM 852 CG ARG A 54 -2.586 -12.229 -0.823 1.00 9.62 C ATOM 853 CD ARG A 54 -2.454 -12.715 0.622 1.00 12.20 C ATOM 854 NE ARG A 54 -2.326 -14.198 0.552 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.478 -14.897 0.769 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.525 -14.515 1.558 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.717 -16.039 0.060 1.00 25.50 N ATOM 0 H ARG A 54 -1.830 -9.627 -2.870 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.208 -11.297 -2.708 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.443 -10.099 -0.559 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.029 -10.757 -0.210 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.214 -12.921 -1.384 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.605 -12.232 -1.299 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.583 -12.271 1.104 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.325 -12.427 1.211 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.438 -14.659 0.355 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.490 -13.626 2.056 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.342 -15.119 1.649 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.037 -16.365 -0.627 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.576 -16.566 0.217 1.00 25.50 H new ATOM 871 N THR A 55 -5.784 -9.347 -1.902 1.00 9.05 N ATOM 872 CA THR A 55 -6.739 -8.297 -2.076 1.00 9.03 C ATOM 873 C THR A 55 -6.870 -7.496 -0.827 1.00 8.15 C ATOM 874 O THR A 55 -6.600 -7.935 0.290 1.00 5.91 O ATOM 875 CB THR A 55 -8.082 -8.730 -2.585 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.792 -9.452 -1.589 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.981 -9.634 -3.825 1.00 11.71 C ATOM 0 H THR A 55 -6.186 -10.209 -1.534 1.00 9.05 H new ATOM 0 HA THR A 55 -6.334 -7.674 -2.873 1.00 9.03 H new ATOM 0 HB THR A 55 -8.606 -7.812 -2.851 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.701 -9.094 -1.511 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.982 -9.918 -4.151 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.477 -9.096 -4.628 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.413 -10.530 -3.576 1.00 11.71 H new ATOM 885 N LEU A 56 -7.263 -6.217 -0.962 1.00 6.91 N ATOM 886 CA LEU A 56 -7.690 -5.310 0.057 1.00 8.29 C ATOM 887 C LEU A 56 -8.797 -5.858 0.891 1.00 8.05 C ATOM 888 O LEU A 56 -8.861 -5.650 2.102 1.00 10.17 O ATOM 889 CB LEU A 56 -7.940 -3.899 -0.501 1.00 6.60 C ATOM 890 CG LEU A 56 -6.726 -3.197 -1.133 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.056 -1.720 -1.406 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.500 -3.222 -0.205 1.00 9.85 C ATOM 0 H LEU A 56 -7.283 -5.776 -1.881 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.864 -5.195 0.759 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.729 -3.961 -1.250 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.317 -3.272 0.307 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.499 -3.734 -2.054 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.191 -1.231 -1.853 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.903 -1.657 -2.090 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.309 -1.224 -0.469 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.666 -2.716 -0.691 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.740 -2.713 0.729 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.224 -4.255 0.006 1.00 9.85 H new ATOM 904 N SER A 57 -9.695 -6.625 0.248 1.00 8.92 N ATOM 905 CA SER A 57 -10.815 -7.270 0.860 1.00 9.00 C ATOM 906 C SER A 57 -10.480 -8.415 1.753 1.00 9.44 C ATOM 907 O SER A 57 -10.962 -8.569 2.874 1.00 10.91 O ATOM 908 CB SER A 57 -11.886 -7.603 -0.192 1.00 10.32 C ATOM 909 OG SER A 57 -11.487 -8.369 -1.319 1.00 13.59 O ATOM 0 H SER A 57 -9.636 -6.805 -0.754 1.00 8.92 H new ATOM 0 HA SER A 57 -11.238 -6.545 1.556 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.693 -8.138 0.309 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.303 -6.664 -0.555 1.00 10.32 H new ATOM 0 HG SER A 57 -11.080 -7.779 -1.988 1.00 13.59 H new ATOM 915 N ASP A 58 -9.471 -9.211 1.357 1.00 9.11 N ATOM 916 CA ASP A 58 -8.944 -10.264 2.167 1.00 7.91 C ATOM 917 C ASP A 58 -8.028 -9.691 3.194 1.00 9.12 C ATOM 918 O ASP A 58 -8.029 -10.242 4.294 1.00 8.61 O ATOM 919 CB ASP A 58 -8.311 -11.346 1.276 1.00 8.41 C ATOM 920 CG ASP A 58 -8.272 -12.655 2.053 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.243 -12.781 2.769 1.00 10.05 O ATOM 922 OD2 ASP A 58 -9.196 -13.508 1.970 1.00 11.70 O ATOM 0 H ASP A 58 -9.010 -9.120 0.451 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.737 -10.768 2.719 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.889 -11.467 0.360 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.304 -11.051 0.981 1.00 8.41 H new ATOM 927 N TYR A 59 -7.311 -8.568 3.014 1.00 7.97 N ATOM 928 CA TYR A 59 -6.704 -7.946 4.150 1.00 8.45 C ATOM 929 C TYR A 59 -7.594 -7.141 5.033 1.00 10.98 C ATOM 930 O TYR A 59 -7.174 -6.764 6.126 1.00 12.95 O ATOM 931 CB TYR A 59 -5.519 -7.083 3.684 1.00 7.94 C ATOM 932 CG TYR A 59 -4.355 -7.920 3.278 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.797 -8.837 4.138 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.734 -7.660 2.079 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.679 -9.543 3.764 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.595 -8.338 1.716 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.092 -9.317 2.541 1.00 6.76 C ATOM 938 OH TYR A 59 -1.067 -10.149 2.043 1.00 7.63 O ATOM 0 H TYR A 59 -7.154 -8.104 2.119 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.390 -8.778 4.780 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.830 -6.460 2.845 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.221 -6.410 4.488 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.239 -9.003 5.110 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.146 -6.915 1.415 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.259 -10.279 4.434 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.097 -8.103 0.787 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.876 -10.858 2.692 1.00 7.63 H new ATOM 948 N ASN A 60 -8.892 -6.985 4.719 1.00 12.38 N ATOM 949 CA ASN A 60 -9.910 -6.293 5.448 1.00 13.94 C ATOM 950 C ASN A 60 -9.660 -4.837 5.639 1.00 14.16 C ATOM 951 O ASN A 60 -10.005 -4.165 6.609 1.00 14.26 O ATOM 952 CB ASN A 60 -10.158 -7.020 6.781 1.00 19.23 C ATOM 953 CG ASN A 60 -10.761 -8.361 6.389 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.925 -8.389 5.994 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.007 -9.468 6.628 1.00 24.09 N ATOM 0 H ASN A 60 -9.266 -7.389 3.860 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.813 -6.320 4.838 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.230 -7.152 7.338 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.836 -6.454 7.420 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -10.403 -10.396 6.480 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.046 -9.370 6.955 1.00 24.09 H new ATOM 962 N ILE A 61 -9.035 -4.259 4.598 1.00 11.08 N ATOM 963 CA ILE A 61 -8.787 -2.854 4.497 1.00 11.78 C ATOM 964 C ILE A 61 -9.999 -2.015 4.279 1.00 13.74 C ATOM 965 O ILE A 61 -10.670 -2.150 3.257 1.00 14.60 O ATOM 966 CB ILE A 61 -7.709 -2.487 3.520 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.402 -3.246 3.803 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.381 -0.985 3.543 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.884 -3.170 5.239 1.00 11.42 C ATOM 0 H ILE A 61 -8.690 -4.789 3.798 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.419 -2.614 5.495 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.106 -2.761 2.542 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.550 -4.295 3.546 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.629 -2.861 3.138 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.595 -0.773 2.818 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.274 -0.414 3.288 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.041 -0.702 4.539 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.959 -3.740 5.323 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.694 -2.130 5.503 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.629 -3.586 5.917 1.00 11.42 H new ATOM 981 N GLN A 62 -10.334 -1.131 5.235 1.00 13.97 N ATOM 982 CA GLN A 62 -11.532 -0.355 5.162 1.00 15.52 C ATOM 983 C GLN A 62 -11.062 0.952 4.623 1.00 13.94 C ATOM 984 O GLN A 62 -9.887 1.199 4.355 1.00 12.15 O ATOM 985 CB GLN A 62 -12.194 -0.237 6.546 1.00 19.53 C ATOM 986 CG GLN A 62 -12.252 -1.589 7.261 1.00 26.38 C ATOM 987 CD GLN A 62 -13.011 -1.484 8.576 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.537 -0.924 9.563 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.291 -1.940 8.637 1.00 32.71 N ATOM 0 H GLN A 62 -9.769 -0.953 6.066 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.306 -0.795 4.532 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.638 0.474 7.156 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.203 0.160 6.434 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.735 -2.324 6.617 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.240 -1.947 7.450 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.705 -2.408 7.830 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.837 -1.814 9.489 1.00 32.71 H new ATOM 998 N LYS A 63 -12.039 1.836 4.352 1.00 11.73 N ATOM 999 CA LYS A 63 -11.791 3.189 3.959 1.00 11.97 C ATOM 1000 C LYS A 63 -11.145 4.028 5.007 1.00 10.41 C ATOM 1001 O LYS A 63 -11.345 3.825 6.204 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.100 3.780 3.410 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.115 4.069 4.518 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.312 4.824 3.937 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.617 4.894 4.732 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.346 5.418 6.090 1.00 25.97 N ATOM 0 H LYS A 63 -13.030 1.603 4.408 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.040 3.187 3.169 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.882 4.702 2.870 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.537 3.086 2.692 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.447 3.136 4.972 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.649 4.659 5.307 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.991 5.848 3.746 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.542 4.377 2.970 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.332 5.537 4.220 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.068 3.904 4.797 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.237 5.480 6.622 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.691 4.779 6.585 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.919 6.363 6.018 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.293 5.005 4.649 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.604 5.891 5.535 1.00 10.94 C ATOM 1022 C GLU A 64 -8.800 5.181 6.569 1.00 9.74 C ATOM 1023 O GLU A 64 -8.532 5.656 7.671 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.519 7.008 6.065 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.522 7.544 5.040 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.181 8.846 5.472 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.910 8.879 6.499 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.053 9.841 4.709 1.00 32.61 O ATOM 0 H GLU A 64 -10.071 5.188 3.670 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.849 6.411 4.946 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.067 6.633 6.929 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.899 7.834 6.415 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.012 7.700 4.089 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.293 6.793 4.869 1.00 24.16 H new ATOM 1035 N SER A 65 -8.395 3.944 6.228 1.00 6.85 N ATOM 1036 CA SER A 65 -7.443 3.260 7.047 1.00 6.90 C ATOM 1037 C SER A 65 -6.057 3.476 6.543 1.00 4.72 C ATOM 1038 O SER A 65 -5.968 3.702 5.337 1.00 3.91 O ATOM 1039 CB SER A 65 -7.730 1.754 6.916 1.00 7.28 C ATOM 1040 OG SER A 65 -8.929 1.450 7.613 1.00 10.56 O ATOM 0 H SER A 65 -8.716 3.429 5.408 1.00 6.85 H new ATOM 0 HA SER A 65 -7.523 3.625 8.071 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.825 1.479 5.866 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.901 1.176 7.323 1.00 7.28 H new ATOM 0 HG SER A 65 -9.120 0.492 7.533 1.00 10.56 H new ATOM 1046 N THR A 66 -5.038 3.437 7.420 1.00 4.48 N ATOM 1047 CA THR A 66 -3.757 3.868 6.952 1.00 3.80 C ATOM 1048 C THR A 66 -2.832 2.700 6.946 1.00 4.60 C ATOM 1049 O THR A 66 -2.566 2.033 7.945 1.00 5.33 O ATOM 1050 CB THR A 66 -3.056 4.927 7.750 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.026 5.952 7.902 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.798 5.505 7.080 1.00 3.40 C ATOM 0 H THR A 66 -5.089 3.129 8.391 1.00 4.48 H new ATOM 0 HA THR A 66 -3.977 4.301 5.976 1.00 3.80 H new ATOM 0 HB THR A 66 -2.694 4.501 8.686 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.643 6.690 8.421 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.357 6.263 7.727 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.076 4.706 6.912 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.069 5.956 6.125 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.184 2.381 5.811 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.070 1.488 5.746 1.00 3.85 C ATOM 1062 C LEU A 67 0.242 2.185 5.862 1.00 3.80 C ATOM 1063 O LEU A 67 0.349 3.366 5.534 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.210 0.870 4.345 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.328 -0.175 4.193 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.795 0.119 4.549 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.379 -0.639 2.728 1.00 8.12 C ATOM 0 H LEU A 67 -2.448 2.761 4.902 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.080 0.770 6.566 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.386 1.672 3.629 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.262 0.405 4.075 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.007 -0.878 4.962 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.400 -0.768 4.360 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.867 0.389 5.603 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.159 0.944 3.937 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.169 -1.381 2.609 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.583 0.215 2.083 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.421 -1.081 2.453 1.00 8.12 H new ATOM 1079 N HIS A 68 1.251 1.475 6.397 1.00 2.94 N ATOM 1080 CA HIS A 68 2.578 2.008 6.390 1.00 4.17 C ATOM 1081 C HIS A 68 3.171 1.492 5.125 1.00 5.32 C ATOM 1082 O HIS A 68 3.078 0.320 4.760 1.00 7.70 O ATOM 1083 CB HIS A 68 3.458 1.477 7.535 1.00 5.57 C ATOM 1084 CG HIS A 68 2.953 1.954 8.864 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.257 3.139 9.502 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.224 1.229 9.754 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.745 3.088 10.761 1.00 14.75 C ATOM 1088 NE2 HIS A 68 2.169 1.915 10.950 1.00 16.30 N ATOM 0 H HIS A 68 1.154 0.554 6.825 1.00 2.94 H new ATOM 0 HA HIS A 68 2.535 3.092 6.492 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.469 0.387 7.515 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.487 1.808 7.392 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.763 0.272 9.557 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.801 3.882 11.491 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.759 1.578 11.821 1.00 16.30 H new ATOM 1096 N LEU A 69 3.866 2.368 4.378 1.00 5.29 N ATOM 1097 CA LEU A 69 4.896 1.980 3.464 1.00 3.97 C ATOM 1098 C LEU A 69 6.233 1.813 4.099 1.00 5.07 C ATOM 1099 O LEU A 69 6.673 2.710 4.818 1.00 4.34 O ATOM 1100 CB LEU A 69 5.052 3.085 2.405 1.00 6.08 C ATOM 1101 CG LEU A 69 6.207 3.023 1.391 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.901 2.010 0.275 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.407 4.367 0.670 1.00 6.87 C ATOM 0 H LEU A 69 3.707 3.375 4.410 1.00 5.29 H new ATOM 0 HA LEU A 69 4.590 1.019 3.051 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.123 3.122 1.836 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.138 4.033 2.936 1.00 6.08 H new ATOM 0 HG LEU A 69 7.090 2.748 1.968 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.732 1.983 -0.430 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.762 1.020 0.710 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.991 2.307 -0.247 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.232 4.281 -0.037 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.495 4.632 0.134 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.636 5.142 1.402 1.00 6.87 H new ATOM 1115 N VAL A 70 6.913 0.663 3.949 1.00 4.29 N ATOM 1116 CA VAL A 70 8.280 0.407 4.285 1.00 6.26 C ATOM 1117 C VAL A 70 9.110 0.133 3.079 1.00 9.22 C ATOM 1118 O VAL A 70 8.602 -0.184 2.004 1.00 9.36 O ATOM 1119 CB VAL A 70 8.403 -0.707 5.282 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.582 -0.278 6.510 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.807 -2.016 4.737 1.00 8.54 C ATOM 0 H VAL A 70 6.463 -0.163 3.556 1.00 4.29 H new ATOM 0 HA VAL A 70 8.665 1.316 4.747 1.00 6.26 H new ATOM 0 HB VAL A 70 9.453 -0.885 5.513 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.635 -1.055 7.273 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.985 0.652 6.910 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.543 -0.127 6.218 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.912 -2.803 5.484 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.751 -1.869 4.512 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.335 -2.306 3.828 1.00 8.54 H new ATOM 1131 N LEU A 71 10.451 0.162 3.181 1.00 12.71 N ATOM 1132 CA LEU A 71 11.234 -0.292 2.074 1.00 16.06 C ATOM 1133 C LEU A 71 11.443 -1.767 2.034 1.00 18.09 C ATOM 1134 O LEU A 71 11.568 -2.373 3.097 1.00 19.26 O ATOM 1135 CB LEU A 71 12.573 0.457 2.177 1.00 17.10 C ATOM 1136 CG LEU A 71 13.541 0.354 0.987 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.853 0.727 -0.338 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.770 1.226 1.290 1.00 17.51 C ATOM 0 H LEU A 71 10.976 0.485 3.994 1.00 12.71 H new ATOM 0 HA LEU A 71 10.705 -0.081 1.145 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.356 1.512 2.342 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.092 0.096 3.065 1.00 17.10 H new ATOM 0 HG LEU A 71 13.867 -0.678 0.857 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.569 0.642 -1.156 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.016 0.051 -0.516 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.486 1.752 -0.282 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.471 1.168 0.458 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.457 2.261 1.429 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.255 0.869 2.199 1.00 17.51 H new ATOM 1150 N ARG A 72 11.573 -2.347 0.827 1.00 21.47 N ATOM 1151 CA ARG A 72 12.007 -3.707 0.733 1.00 25.83 C ATOM 1152 C ARG A 72 13.339 -3.862 0.083 1.00 27.74 C ATOM 1153 O ARG A 72 13.515 -3.396 -1.042 1.00 30.65 O ATOM 1154 CB ARG A 72 11.034 -4.616 -0.036 1.00 28.49 C ATOM 1155 CG ARG A 72 11.333 -6.114 0.051 1.00 31.79 C ATOM 1156 CD ARG A 72 10.343 -6.971 -0.741 1.00 34.05 C ATOM 1157 NE ARG A 72 10.632 -6.851 -2.198 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.964 -7.647 -3.083 1.00 34.67 C ATOM 1159 NH1 ARG A 72 8.979 -8.540 -2.772 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.366 -7.491 -4.378 1.00 34.97 N ATOM 0 H ARG A 72 11.383 -1.888 -0.064 1.00 21.47 H new ATOM 0 HA ARG A 72 12.058 -4.014 1.778 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.026 -4.441 0.339 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.039 -4.321 -1.085 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.341 -6.299 -0.319 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.315 -6.422 1.096 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.418 -8.013 -0.430 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.322 -6.650 -0.535 1.00 34.05 H new ATOM 0 HE ARG A 72 11.324 -6.179 -2.531 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.683 -8.656 -1.803 1.00 35.02 H new ATOM 0 HH12 ARG A 72 8.539 -9.091 -3.509 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.104 -6.825 -4.606 1.00 34.97 H new ATOM 0 HH22 ARG A 72 9.929 -8.041 -5.118 1.00 34.97 H new ATOM 1174 N LEU A 73 14.330 -4.532 0.696 1.00 28.93 N ATOM 1175 CA LEU A 73 15.619 -4.704 0.101 1.00 30.76 C ATOM 1176 C LEU A 73 15.536 -5.923 -0.751 1.00 32.18 C ATOM 1177 O LEU A 73 14.746 -6.811 -0.433 1.00 32.31 O ATOM 1178 CB LEU A 73 16.782 -4.693 1.108 1.00 30.53 C ATOM 1179 CG LEU A 73 17.116 -3.304 1.676 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.821 -3.615 3.007 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.117 -2.454 0.876 1.00 29.57 C ATOM 0 H LEU A 73 14.236 -4.960 1.617 1.00 28.93 H new ATOM 0 HA LEU A 73 15.869 -3.844 -0.520 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.538 -5.361 1.934 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.671 -5.097 0.623 1.00 30.53 H new ATOM 0 HG LEU A 73 16.190 -2.730 1.701 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.103 -2.683 3.496 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.146 -4.175 3.654 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.715 -4.209 2.815 1.00 29.11 H new ATOM 0 HD21 LEU A 73 18.268 -1.499 1.380 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.068 -2.982 0.806 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.725 -2.278 -0.126 1.00 29.57 H new ATOM 1193 N ARG A 74 16.314 -6.135 -1.827 1.00 33.82 N ATOM 1194 CA ARG A 74 16.360 -7.350 -2.582 1.00 35.33 C ATOM 1195 C ARG A 74 17.336 -8.312 -1.996 1.00 36.22 C ATOM 1196 O ARG A 74 18.560 -8.205 -2.038 1.00 36.70 O ATOM 1197 CB ARG A 74 16.694 -7.082 -4.059 1.00 36.91 C ATOM 1198 CG ARG A 74 16.431 -8.296 -4.952 1.00 38.62 C ATOM 1199 CD ARG A 74 16.706 -8.066 -6.439 1.00 39.75 C ATOM 1200 NE ARG A 74 16.277 -9.316 -7.126 1.00 41.13 N ATOM 1201 CZ ARG A 74 15.896 -9.553 -8.416 1.00 41.91 C ATOM 1202 NH1 ARG A 74 15.670 -8.566 -9.331 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.394 -10.784 -8.723 1.00 41.93 N ATOM 0 H ARG A 74 16.945 -5.421 -2.190 1.00 33.82 H new ATOM 0 HA ARG A 74 15.367 -7.797 -2.535 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.101 -6.239 -4.414 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.742 -6.793 -4.144 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.048 -9.125 -4.606 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.391 -8.601 -4.831 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.151 -7.205 -6.811 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.763 -7.865 -6.615 1.00 39.75 H new ATOM 0 HE ARG A 74 16.266 -10.141 -6.527 1.00 41.13 H new ATOM 0 HH11 ARG A 74 15.784 -7.588 -9.065 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.387 -8.806 -10.281 1.00 42.75 H new ATOM 0 HH21 ARG A 74 15.312 -11.497 -7.998 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.101 -10.992 -9.678 1.00 41.93 H new ATOM 1217 N GLY A 75 16.682 -9.235 -1.269 1.00 36.31 N ATOM 1218 CA GLY A 75 17.337 -10.368 -0.691 1.00 36.07 C ATOM 1219 C GLY A 75 17.404 -10.177 0.785 1.00 36.16 C ATOM 1220 O GLY A 75 18.382 -10.571 1.419 1.00 36.26 O ATOM 0 H GLY A 75 15.681 -9.194 -1.079 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.793 -11.282 -0.930 1.00 36.07 H new ATOM 0 HA3 GLY A 75 18.340 -10.477 -1.104 1.00 36.07 H new ATOM 1224 N GLY A 76 16.326 -9.622 1.367 1.00 36.05 N ATOM 1225 CA GLY A 76 16.394 -9.252 2.747 1.00 36.19 C ATOM 1226 C GLY A 76 14.998 -9.088 3.331 1.00 36.20 C ATOM 1227 O GLY A 76 14.286 -10.128 3.369 1.00 36.13 O ATOM 1228 OXT GLY A 76 14.609 -7.958 3.731 1.00 36.27 O ATOM 0 H GLY A 76 15.437 -9.434 0.903 1.00 36.05 H new ATOM 0 HA2 GLY A 76 16.940 -10.012 3.306 1.00 36.19 H new ATOM 0 HA3 GLY A 76 16.949 -8.320 2.851 1.00 36.19 H new TER 1232 GLY A 76