USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 121:sc= -0.0673 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.0537 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 173:sc= 1.13 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot -6:sc= 0.988 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.00233 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 172:sc= -0.213 (180deg=-0.251) USER MOD Single : A 1 MET N :NH3+ 156:sc= 1.28 (180deg=1.23) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.00015) USER MOD Single : A 11 LYS NZ :NH3+ 134:sc= 1.19 (180deg=-0.204!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0152 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 1.25 (180deg=1.22) USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= 1.21 (180deg=0.158) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.434 K(o=-0.43,f=-1.9!) USER MOD Single : A 41 GLN : amide:sc= 0.576 K(o=0.58,f=-3.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0348 K(o=-0.035,f=-0.99) USER MOD Single : A 59 TYR OH : rot 30:sc= -0.124 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0176 X(o=-0.018,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.575 -7.413 -4.951 1.00 9.67 N ATOM 2 CA MET A 1 11.633 -7.646 -3.512 1.00 10.38 C ATOM 3 C MET A 1 10.246 -7.860 -2.975 1.00 9.62 C ATOM 4 O MET A 1 9.311 -7.450 -3.602 1.00 9.62 O ATOM 5 CB MET A 1 12.337 -6.420 -2.855 1.00 13.77 C ATOM 6 CG MET A 1 11.614 -5.095 -2.679 1.00 16.29 C ATOM 7 SD MET A 1 12.421 -3.841 -1.664 1.00 17.17 S ATOM 8 CE MET A 1 10.833 -3.147 -1.221 1.00 16.11 C ATOM 0 H1 MET A 1 12.417 -6.882 -5.251 1.00 9.67 H new ATOM 0 H2 MET A 1 11.546 -8.325 -5.449 1.00 9.67 H new ATOM 0 H3 MET A 1 10.721 -6.866 -5.180 1.00 9.67 H new ATOM 0 HA MET A 1 12.205 -8.545 -3.280 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.667 -6.736 -1.865 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.234 -6.217 -3.440 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.443 -4.670 -3.668 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.635 -5.300 -2.247 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.969 -2.390 -0.448 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.378 -2.690 -2.100 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.183 -3.937 -0.845 1.00 16.11 H new ATOM 20 N GLN A 2 10.103 -8.602 -1.824 1.00 9.27 N ATOM 21 CA GLN A 2 8.833 -9.140 -1.275 1.00 9.07 C ATOM 22 C GLN A 2 8.466 -8.352 -0.046 1.00 8.72 C ATOM 23 O GLN A 2 9.324 -8.159 0.825 1.00 8.22 O ATOM 24 CB GLN A 2 9.029 -10.589 -0.958 1.00 14.46 C ATOM 25 CG GLN A 2 7.826 -11.278 -0.304 1.00 17.01 C ATOM 26 CD GLN A 2 7.987 -12.828 -0.189 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.041 -13.328 0.957 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.837 -13.607 -1.294 1.00 19.49 N ATOM 0 H GLN A 2 10.906 -8.843 -1.242 1.00 9.27 H new ATOM 0 HA GLN A 2 8.020 -9.050 -1.996 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.274 -11.117 -1.880 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.889 -10.687 -0.296 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.674 -10.861 0.692 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.930 -11.055 -0.883 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.795 -13.178 -2.219 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.766 -14.620 -1.198 1.00 19.49 H new ATOM 37 N ILE A 3 7.208 -7.833 -0.041 1.00 5.87 N ATOM 38 CA ILE A 3 6.641 -7.051 1.053 1.00 5.07 C ATOM 39 C ILE A 3 5.309 -7.708 1.333 1.00 4.01 C ATOM 40 O ILE A 3 4.798 -8.531 0.618 1.00 4.61 O ATOM 41 CB ILE A 3 6.363 -5.580 0.699 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.489 -5.438 -0.594 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.722 -4.835 0.540 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.736 -4.079 -0.705 1.00 10.83 C ATOM 0 H ILE A 3 6.561 -7.958 -0.819 1.00 5.87 H new ATOM 0 HA ILE A 3 7.346 -7.036 1.884 1.00 5.07 H new ATOM 0 HB ILE A 3 5.788 -5.130 1.508 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.129 -5.559 -1.468 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.760 -6.248 -0.618 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.537 -3.791 0.289 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.279 -4.890 1.475 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.302 -5.302 -0.256 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.154 -4.060 -1.627 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.068 -3.962 0.148 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.458 -3.263 -0.715 1.00 10.83 H new ATOM 56 N PHE A 4 4.755 -7.420 2.544 1.00 4.55 N ATOM 57 CA PHE A 4 3.467 -7.868 3.019 1.00 4.68 C ATOM 58 C PHE A 4 2.510 -6.756 3.437 1.00 5.30 C ATOM 59 O PHE A 4 2.894 -5.765 4.068 1.00 5.58 O ATOM 60 CB PHE A 4 3.562 -8.889 4.213 1.00 4.83 C ATOM 61 CG PHE A 4 4.801 -9.787 4.126 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.896 -10.807 3.154 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.811 -9.614 5.114 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.027 -11.610 3.102 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.990 -10.334 4.961 1.00 10.61 C ATOM 66 CZ PHE A 4 7.110 -11.297 3.958 1.00 8.90 C ATOM 0 H PHE A 4 5.239 -6.839 3.229 1.00 4.55 H new ATOM 0 HA PHE A 4 3.059 -8.358 2.135 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.582 -8.340 5.154 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.667 -9.511 4.226 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.090 -10.962 2.452 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.667 -8.948 5.952 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.079 -12.451 2.427 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.821 -10.146 5.625 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.050 -11.815 3.832 1.00 8.90 H new ATOM 76 N VAL A 5 1.226 -6.882 3.106 1.00 4.44 N ATOM 77 CA VAL A 5 0.176 -5.874 3.423 1.00 3.87 C ATOM 78 C VAL A 5 -0.905 -6.561 4.314 1.00 4.93 C ATOM 79 O VAL A 5 -1.449 -7.645 3.963 1.00 6.84 O ATOM 80 CB VAL A 5 -0.374 -5.230 2.166 1.00 2.99 C ATOM 81 CG1 VAL A 5 -0.972 -3.845 2.385 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.633 -5.209 0.973 1.00 9.13 C ATOM 0 H VAL A 5 0.865 -7.693 2.603 1.00 4.44 H new ATOM 0 HA VAL A 5 0.597 -5.043 3.989 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.194 -5.892 1.888 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.343 -3.455 1.437 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.795 -3.912 3.096 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.206 -3.176 2.778 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.166 -4.733 0.111 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.524 -4.649 1.259 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.913 -6.230 0.715 1.00 9.13 H new ATOM 92 N LYS A 6 -1.162 -6.004 5.520 1.00 6.04 N ATOM 93 CA LYS A 6 -2.125 -6.506 6.406 1.00 6.12 C ATOM 94 C LYS A 6 -3.376 -5.640 6.301 1.00 6.57 C ATOM 95 O LYS A 6 -3.369 -4.414 6.503 1.00 5.76 O ATOM 96 CB LYS A 6 -1.543 -6.468 7.831 1.00 7.45 C ATOM 97 CG LYS A 6 -0.299 -7.315 8.004 1.00 11.12 C ATOM 98 CD LYS A 6 -0.520 -8.809 7.891 1.00 14.54 C ATOM 99 CE LYS A 6 0.722 -9.597 8.397 1.00 18.84 C ATOM 100 NZ LYS A 6 0.426 -11.046 8.481 1.00 20.55 N ATOM 0 H LYS A 6 -0.673 -5.180 5.870 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.390 -7.535 6.163 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.308 -5.436 8.090 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.304 -6.808 8.534 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.434 -7.014 7.256 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.135 -7.100 8.980 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.397 -9.095 8.471 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.724 -9.072 6.853 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.563 -9.431 7.723 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.020 -9.225 9.377 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.298 -11.566 8.706 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.279 -11.214 9.227 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.051 -11.377 7.569 1.00 20.55 H new ATOM 114 N THR A 7 -4.543 -6.289 6.156 1.00 7.41 N ATOM 115 CA THR A 7 -5.811 -5.664 6.122 1.00 7.48 C ATOM 116 C THR A 7 -6.348 -5.424 7.538 1.00 8.75 C ATOM 117 O THR A 7 -5.786 -5.869 8.518 1.00 8.58 O ATOM 118 CB THR A 7 -6.896 -6.243 5.144 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.650 -7.345 5.706 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.307 -6.744 3.830 1.00 9.17 C ATOM 0 H THR A 7 -4.596 -7.303 6.058 1.00 7.41 H new ATOM 0 HA THR A 7 -5.600 -4.706 5.646 1.00 7.48 H new ATOM 0 HB THR A 7 -7.553 -5.391 4.969 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.308 -7.659 5.051 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.106 -7.132 3.198 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.806 -5.922 3.319 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.588 -7.537 4.033 1.00 9.17 H new ATOM 128 N LEU A 8 -7.449 -4.655 7.660 1.00 9.84 N ATOM 129 CA LEU A 8 -8.046 -4.371 8.988 1.00 14.15 C ATOM 130 C LEU A 8 -8.583 -5.636 9.654 1.00 17.37 C ATOM 131 O LEU A 8 -8.477 -5.816 10.873 1.00 17.01 O ATOM 132 CB LEU A 8 -9.146 -3.303 8.866 1.00 16.63 C ATOM 133 CG LEU A 8 -9.754 -2.748 10.162 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.746 -1.912 10.900 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.076 -1.950 9.927 1.00 18.59 C ATOM 0 H LEU A 8 -7.937 -4.225 6.874 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.255 -3.983 9.629 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.737 -2.464 8.302 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.956 -3.723 8.270 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.022 -3.608 10.776 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.194 -1.527 11.816 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.879 -2.523 11.149 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.434 -1.079 10.270 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.455 -1.584 10.881 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.879 -1.105 9.267 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.818 -2.603 9.468 1.00 18.59 H new ATOM 147 N THR A 9 -9.216 -6.519 8.898 1.00 18.33 N ATOM 148 CA THR A 9 -9.660 -7.861 9.202 1.00 19.24 C ATOM 149 C THR A 9 -8.637 -8.978 9.105 1.00 19.48 C ATOM 150 O THR A 9 -8.952 -10.157 9.140 1.00 23.14 O ATOM 151 CB THR A 9 -10.888 -8.209 8.334 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.741 -8.080 6.896 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.031 -7.277 8.590 1.00 19.70 C ATOM 0 H THR A 9 -9.458 -6.275 7.938 1.00 18.33 H new ATOM 0 HA THR A 9 -9.896 -7.819 10.265 1.00 19.24 H new ATOM 0 HB THR A 9 -11.036 -9.250 8.620 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.581 -8.329 6.458 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.876 -7.555 7.960 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.324 -7.340 9.638 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.727 -6.256 8.359 1.00 19.70 H new ATOM 161 N GLY A 10 -7.322 -8.555 9.157 1.00 19.43 N ATOM 162 CA GLY A 10 -6.136 -9.364 9.391 1.00 18.74 C ATOM 163 C GLY A 10 -5.603 -10.155 8.311 1.00 17.62 C ATOM 164 O GLY A 10 -4.670 -10.893 8.529 1.00 19.74 O ATOM 0 H GLY A 10 -7.084 -7.572 9.024 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.344 -8.696 9.731 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.358 -10.041 10.216 1.00 18.74 H new ATOM 168 N LYS A 11 -6.108 -9.926 7.107 1.00 13.56 N ATOM 169 CA LYS A 11 -5.665 -10.718 5.954 1.00 11.91 C ATOM 170 C LYS A 11 -4.328 -10.306 5.460 1.00 10.18 C ATOM 171 O LYS A 11 -4.066 -9.104 5.359 1.00 9.10 O ATOM 172 CB LYS A 11 -6.692 -10.763 4.850 1.00 13.43 C ATOM 173 CG LYS A 11 -6.557 -11.898 3.812 1.00 16.69 C ATOM 174 CD LYS A 11 -7.755 -11.933 2.790 1.00 17.92 C ATOM 175 CE LYS A 11 -7.524 -10.983 1.622 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.529 -11.137 0.551 1.00 21.93 N ATOM 0 H LYS A 11 -6.810 -9.216 6.899 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.559 -11.741 6.316 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.678 -10.838 5.308 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.659 -9.812 4.318 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.622 -11.775 3.265 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.500 -12.855 4.331 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.884 -12.948 2.414 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.679 -11.663 3.302 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.542 -9.956 1.986 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.530 -11.157 1.209 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.865 -10.199 0.253 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.099 -11.625 -0.261 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.331 -11.696 0.905 1.00 21.93 H new ATOM 190 N THR A 12 -3.434 -11.319 5.130 1.00 9.63 N ATOM 191 CA THR A 12 -2.111 -11.042 4.604 1.00 9.85 C ATOM 192 C THR A 12 -2.178 -11.085 3.099 1.00 11.66 C ATOM 193 O THR A 12 -2.419 -12.183 2.411 1.00 12.33 O ATOM 194 CB THR A 12 -1.029 -12.015 4.922 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.923 -12.233 6.342 1.00 10.91 O ATOM 196 CG2 THR A 12 0.305 -11.508 4.364 1.00 9.63 C ATOM 0 H THR A 12 -3.642 -12.312 5.233 1.00 9.63 H new ATOM 0 HA THR A 12 -1.859 -10.087 5.066 1.00 9.85 H new ATOM 0 HB THR A 12 -1.278 -12.968 4.455 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.524 -11.619 6.813 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.093 -12.223 4.599 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.228 -11.396 3.283 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.544 -10.544 4.813 1.00 9.63 H new ATOM 204 N ILE A 13 -1.966 -9.889 2.385 1.00 10.42 N ATOM 205 CA ILE A 13 -1.678 -9.831 1.000 1.00 11.84 C ATOM 206 C ILE A 13 -0.182 -9.710 0.832 1.00 10.55 C ATOM 207 O ILE A 13 0.507 -8.829 1.320 1.00 11.92 O ATOM 208 CB ILE A 13 -2.270 -8.625 0.324 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.646 -8.243 1.014 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.452 -8.878 -1.203 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.359 -7.069 0.376 1.00 16.46 C ATOM 0 H ILE A 13 -2.007 -8.970 2.826 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.099 -10.731 0.553 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.584 -7.785 0.435 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.305 -9.111 0.988 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.461 -8.014 2.064 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.882 -7.992 -1.670 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.483 -9.092 -1.654 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.119 -9.727 -1.354 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.290 -6.875 0.909 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.722 -6.186 0.426 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.579 -7.300 -0.666 1.00 16.46 H new ATOM 223 N THR A 14 0.346 -10.679 0.071 1.00 9.39 N ATOM 224 CA THR A 14 1.784 -10.695 -0.252 1.00 9.63 C ATOM 225 C THR A 14 2.040 -10.012 -1.592 1.00 11.20 C ATOM 226 O THR A 14 1.524 -10.425 -2.635 1.00 11.63 O ATOM 227 CB THR A 14 2.420 -12.097 -0.252 1.00 10.38 C ATOM 228 OG1 THR A 14 2.480 -12.645 1.047 1.00 16.30 O ATOM 229 CG2 THR A 14 3.951 -11.966 -0.621 1.00 11.66 C ATOM 0 H THR A 14 -0.189 -11.451 -0.328 1.00 9.39 H new ATOM 0 HA THR A 14 2.267 -10.142 0.554 1.00 9.63 H new ATOM 0 HB THR A 14 1.824 -12.700 -0.937 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.888 -13.535 1.008 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.411 -12.954 -0.624 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.050 -11.517 -1.609 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.450 -11.336 0.115 1.00 11.66 H new ATOM 237 N LEU A 15 3.009 -9.034 -1.623 1.00 8.29 N ATOM 238 CA LEU A 15 3.296 -8.399 -2.900 1.00 9.03 C ATOM 239 C LEU A 15 4.736 -8.301 -3.177 1.00 8.59 C ATOM 240 O LEU A 15 5.608 -8.241 -2.335 1.00 7.79 O ATOM 241 CB LEU A 15 2.764 -6.936 -2.935 1.00 11.08 C ATOM 242 CG LEU A 15 1.249 -6.725 -2.849 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.928 -5.234 -2.616 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.593 -7.256 -4.165 1.00 15.27 C ATOM 0 H LEU A 15 3.553 -8.707 -0.825 1.00 8.29 H new ATOM 0 HA LEU A 15 2.806 -9.032 -3.640 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.225 -6.392 -2.111 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.115 -6.474 -3.858 1.00 11.08 H new ATOM 0 HG LEU A 15 0.840 -7.278 -2.004 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.152 -5.099 -2.557 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.386 -4.905 -1.683 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.323 -4.643 -3.443 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.486 -7.112 -4.117 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.995 -6.709 -5.018 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.813 -8.318 -4.278 1.00 15.27 H new ATOM 256 N GLU A 16 5.037 -8.362 -4.509 1.00 11.04 N ATOM 257 CA GLU A 16 6.396 -8.240 -4.997 1.00 11.50 C ATOM 258 C GLU A 16 6.536 -6.953 -5.779 1.00 10.13 C ATOM 259 O GLU A 16 5.679 -6.587 -6.590 1.00 9.83 O ATOM 260 CB GLU A 16 6.810 -9.475 -5.824 1.00 17.22 C ATOM 261 CG GLU A 16 6.792 -10.751 -4.951 1.00 23.33 C ATOM 262 CD GLU A 16 7.231 -12.029 -5.627 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.446 -12.096 -5.955 1.00 28.90 O ATOM 264 OE2 GLU A 16 6.479 -13.057 -5.843 1.00 28.86 O ATOM 0 H GLU A 16 4.340 -8.495 -5.242 1.00 11.04 H new ATOM 0 HA GLU A 16 7.079 -8.200 -4.149 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.132 -9.597 -6.668 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.808 -9.325 -6.236 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.434 -10.583 -4.086 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.779 -10.894 -4.574 1.00 23.33 H new ATOM 271 N VAL A 17 7.656 -6.224 -5.479 1.00 8.99 N ATOM 272 CA VAL A 17 7.756 -4.777 -5.828 1.00 8.85 C ATOM 273 C VAL A 17 9.222 -4.449 -6.018 1.00 8.04 C ATOM 274 O VAL A 17 10.049 -5.290 -5.677 1.00 8.99 O ATOM 275 CB VAL A 17 7.210 -3.896 -4.640 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.746 -4.086 -4.409 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.969 -4.200 -3.373 1.00 10.54 C ATOM 0 H VAL A 17 8.478 -6.605 -5.010 1.00 8.99 H new ATOM 0 HA VAL A 17 7.176 -4.574 -6.728 1.00 8.85 H new ATOM 0 HB VAL A 17 7.363 -2.855 -4.923 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.424 -3.456 -3.580 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.197 -3.810 -5.309 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.548 -5.131 -4.169 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.582 -3.585 -2.561 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.848 -5.253 -3.120 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.027 -3.982 -3.521 1.00 10.54 H new ATOM 287 N GLU A 18 9.526 -3.175 -6.419 1.00 7.29 N ATOM 288 CA GLU A 18 10.795 -2.538 -6.436 1.00 7.08 C ATOM 289 C GLU A 18 10.788 -1.270 -5.583 1.00 6.45 C ATOM 290 O GLU A 18 9.790 -0.584 -5.504 1.00 5.28 O ATOM 291 CB GLU A 18 11.193 -2.187 -7.904 1.00 10.28 C ATOM 292 CG GLU A 18 11.492 -3.439 -8.845 1.00 12.65 C ATOM 293 CD GLU A 18 12.829 -4.053 -8.552 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.730 -3.461 -7.906 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.042 -5.259 -8.840 1.00 18.17 O ATOM 0 H GLU A 18 8.795 -2.551 -6.760 1.00 7.29 H new ATOM 0 HA GLU A 18 11.527 -3.227 -6.015 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.390 -1.601 -8.351 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.078 -1.551 -7.881 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.712 -4.188 -8.711 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.457 -3.125 -9.888 1.00 12.65 H new ATOM 302 N PRO A 19 11.807 -0.904 -4.890 1.00 7.24 N ATOM 303 CA PRO A 19 11.853 0.240 -3.974 1.00 7.07 C ATOM 304 C PRO A 19 11.598 1.562 -4.684 1.00 6.65 C ATOM 305 O PRO A 19 11.032 2.469 -4.070 1.00 6.37 O ATOM 306 CB PRO A 19 13.245 0.174 -3.239 1.00 7.61 C ATOM 307 CG PRO A 19 14.128 -0.600 -4.209 1.00 8.16 C ATOM 308 CD PRO A 19 13.162 -1.498 -4.970 1.00 7.49 C ATOM 0 HA PRO A 19 11.049 0.185 -3.240 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.642 1.170 -3.043 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.167 -0.333 -2.277 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.661 0.071 -4.883 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.881 -1.185 -3.680 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.473 -1.594 -6.010 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.162 -2.501 -4.544 1.00 7.49 H new ATOM 316 N SER A 20 11.889 1.568 -6.021 1.00 6.80 N ATOM 317 CA SER A 20 11.472 2.646 -6.860 1.00 6.28 C ATOM 318 C SER A 20 9.976 2.810 -7.130 1.00 8.45 C ATOM 319 O SER A 20 9.558 3.898 -7.528 1.00 7.26 O ATOM 320 CB SER A 20 12.277 2.618 -8.172 1.00 8.57 C ATOM 321 OG SER A 20 12.343 1.323 -8.753 1.00 11.13 O ATOM 0 H SER A 20 12.406 0.830 -6.500 1.00 6.80 H new ATOM 0 HA SER A 20 11.691 3.536 -6.270 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.825 3.308 -8.885 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.288 2.976 -7.980 1.00 8.57 H new ATOM 0 HG SER A 20 12.863 1.363 -9.583 1.00 11.13 H new ATOM 327 N ASP A 21 9.097 1.835 -7.049 1.00 7.50 N ATOM 328 CA ASP A 21 7.685 1.983 -7.337 1.00 7.70 C ATOM 329 C ASP A 21 6.990 3.044 -6.427 1.00 7.08 C ATOM 330 O ASP A 21 7.308 3.235 -5.259 1.00 8.11 O ATOM 331 CB ASP A 21 7.023 0.646 -7.271 1.00 11.00 C ATOM 332 CG ASP A 21 7.594 -0.443 -8.221 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.109 -0.108 -9.265 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.597 -1.668 -7.878 1.00 14.36 O ATOM 0 H ASP A 21 9.352 0.887 -6.772 1.00 7.50 H new ATOM 0 HA ASP A 21 7.579 2.373 -8.350 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.091 0.279 -6.247 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.964 0.775 -7.494 1.00 11.00 H new ATOM 339 N THR A 22 6.031 3.781 -7.061 1.00 5.37 N ATOM 340 CA THR A 22 5.085 4.664 -6.448 1.00 6.01 C ATOM 341 C THR A 22 4.032 3.906 -5.644 1.00 8.01 C ATOM 342 O THR A 22 3.804 2.711 -5.741 1.00 8.11 O ATOM 343 CB THR A 22 4.503 5.718 -7.499 1.00 8.92 C ATOM 344 OG1 THR A 22 3.762 5.078 -8.545 1.00 10.22 O ATOM 345 CG2 THR A 22 5.757 6.437 -8.046 1.00 9.65 C ATOM 0 H THR A 22 5.921 3.747 -8.074 1.00 5.37 H new ATOM 0 HA THR A 22 5.608 5.267 -5.705 1.00 6.01 H new ATOM 0 HB THR A 22 3.795 6.408 -7.040 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.421 5.755 -9.166 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.457 7.185 -8.780 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.284 6.925 -7.226 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.417 5.709 -8.519 1.00 9.65 H new ATOM 353 N ILE A 23 3.366 4.602 -4.729 1.00 8.32 N ATOM 354 CA ILE A 23 2.295 4.010 -3.887 1.00 9.92 C ATOM 355 C ILE A 23 1.046 3.861 -4.672 1.00 10.01 C ATOM 356 O ILE A 23 0.330 2.911 -4.399 1.00 8.71 O ATOM 357 CB ILE A 23 2.185 4.998 -2.701 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.377 4.736 -1.728 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.924 4.968 -1.910 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.535 3.303 -1.125 1.00 12.30 C ATOM 0 H ILE A 23 3.541 5.589 -4.539 1.00 8.32 H new ATOM 0 HA ILE A 23 2.502 3.001 -3.531 1.00 9.92 H new ATOM 0 HB ILE A 23 2.200 5.984 -3.164 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.299 4.978 -2.257 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.291 5.439 -0.899 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.978 5.708 -1.111 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.081 5.198 -2.561 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.789 3.976 -1.478 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.406 3.278 -0.470 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.643 3.049 -0.552 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.666 2.581 -1.931 1.00 12.30 H new ATOM 372 N GLU A 24 0.832 4.626 -5.766 1.00 9.54 N ATOM 373 CA GLU A 24 -0.240 4.430 -6.737 1.00 11.81 C ATOM 374 C GLU A 24 -0.125 3.113 -7.456 1.00 11.14 C ATOM 375 O GLU A 24 -1.101 2.440 -7.729 1.00 10.62 O ATOM 376 CB GLU A 24 -0.198 5.532 -7.905 1.00 19.24 C ATOM 377 CG GLU A 24 -1.325 5.454 -8.947 1.00 27.76 C ATOM 378 CD GLU A 24 -1.202 6.610 -9.880 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.288 7.798 -9.452 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.976 6.362 -11.104 1.00 34.80 O ATOM 0 H GLU A 24 1.428 5.422 -5.995 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.155 4.490 -6.147 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.223 6.520 -7.446 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.756 5.446 -8.424 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.264 4.516 -9.499 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.297 5.470 -8.453 1.00 27.76 H new ATOM 387 N ASN A 25 1.148 2.660 -7.760 1.00 9.43 N ATOM 388 CA ASN A 25 1.485 1.408 -8.352 1.00 10.96 C ATOM 389 C ASN A 25 1.225 0.217 -7.393 1.00 9.68 C ATOM 390 O ASN A 25 0.722 -0.835 -7.785 1.00 9.33 O ATOM 391 CB ASN A 25 3.038 1.433 -8.666 1.00 16.78 C ATOM 392 CG ASN A 25 3.503 0.233 -9.517 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.127 -0.717 -9.078 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.207 0.243 -10.845 1.00 24.70 N ATOM 0 H ASN A 25 1.974 3.227 -7.568 1.00 9.43 H new ATOM 0 HA ASN A 25 0.871 1.273 -9.243 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.282 2.358 -9.189 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.592 1.442 -7.727 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.506 -0.530 -11.440 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.686 1.023 -11.245 1.00 24.70 H new ATOM 401 N VAL A 26 1.604 0.373 -6.118 1.00 6.52 N ATOM 402 CA VAL A 26 1.311 -0.670 -5.141 1.00 5.53 C ATOM 403 C VAL A 26 -0.215 -0.785 -4.941 1.00 4.42 C ATOM 404 O VAL A 26 -0.754 -1.904 -4.875 1.00 3.40 O ATOM 405 CB VAL A 26 1.973 -0.221 -3.841 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.538 -1.026 -2.611 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.508 -0.294 -4.098 1.00 8.12 C ATOM 0 H VAL A 26 2.099 1.186 -5.752 1.00 6.52 H new ATOM 0 HA VAL A 26 1.680 -1.643 -5.465 1.00 5.53 H new ATOM 0 HB VAL A 26 1.660 0.792 -3.590 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.052 -0.647 -1.728 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.461 -0.928 -2.474 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.791 -2.076 -2.755 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.042 0.017 -3.200 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.786 -1.317 -4.350 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.771 0.367 -4.924 1.00 8.12 H new ATOM 417 N LYS A 27 -1.000 0.335 -4.886 1.00 2.64 N ATOM 418 CA LYS A 27 -2.461 0.290 -4.860 1.00 4.14 C ATOM 419 C LYS A 27 -3.107 -0.396 -6.058 1.00 5.58 C ATOM 420 O LYS A 27 -3.995 -1.183 -5.895 1.00 4.11 O ATOM 421 CB LYS A 27 -3.148 1.693 -4.667 1.00 3.97 C ATOM 422 CG LYS A 27 -2.883 2.298 -3.268 1.00 7.45 C ATOM 423 CD LYS A 27 -3.400 3.766 -3.289 1.00 9.02 C ATOM 424 CE LYS A 27 -3.165 4.487 -1.972 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.650 5.845 -1.977 1.00 15.47 N ATOM 0 H LYS A 27 -0.620 1.281 -4.859 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.641 -0.322 -3.976 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.784 2.380 -5.431 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.223 1.591 -4.817 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.395 1.722 -2.498 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.819 2.269 -3.033 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.903 4.311 -4.091 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.466 3.769 -3.515 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.655 3.935 -1.170 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.098 4.489 -1.751 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.416 6.300 -1.072 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.202 6.371 -2.755 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.682 5.845 -2.108 1.00 15.47 H new ATOM 439 N ALA A 28 -2.444 -0.172 -7.222 1.00 6.61 N ATOM 440 CA ALA A 28 -2.796 -0.870 -8.467 1.00 7.74 C ATOM 441 C ALA A 28 -2.567 -2.375 -8.386 1.00 9.17 C ATOM 442 O ALA A 28 -3.373 -3.160 -8.819 1.00 11.45 O ATOM 443 CB ALA A 28 -1.861 -0.353 -9.583 1.00 7.68 C ATOM 0 H ALA A 28 -1.669 0.484 -7.315 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.853 -0.681 -8.656 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.101 -0.855 -10.520 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.997 0.722 -9.702 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.825 -0.560 -9.315 1.00 7.68 H new ATOM 449 N LYS A 29 -1.467 -2.823 -7.757 1.00 8.96 N ATOM 450 CA LYS A 29 -1.225 -4.250 -7.463 1.00 7.90 C ATOM 451 C LYS A 29 -2.147 -4.884 -6.427 1.00 6.92 C ATOM 452 O LYS A 29 -2.599 -6.000 -6.624 1.00 6.87 O ATOM 453 CB LYS A 29 0.277 -4.460 -7.076 1.00 10.28 C ATOM 454 CG LYS A 29 1.246 -4.552 -8.264 1.00 14.94 C ATOM 455 CD LYS A 29 2.644 -5.034 -7.837 1.00 19.69 C ATOM 456 CE LYS A 29 3.539 -4.932 -9.126 1.00 22.63 C ATOM 457 NZ LYS A 29 4.919 -5.208 -8.912 1.00 24.98 N ATOM 0 H LYS A 29 -0.719 -2.208 -7.437 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.467 -4.778 -8.385 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.590 -3.636 -6.434 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.361 -5.373 -6.487 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.840 -5.235 -9.010 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.330 -3.575 -8.739 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.043 -4.416 -7.033 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.609 -6.058 -7.464 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.155 -5.625 -9.875 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.443 -3.929 -9.541 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.281 -5.794 -9.692 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.450 -4.315 -8.875 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.036 -5.718 -8.013 1.00 24.98 H new ATOM 471 N ILE A 30 -2.492 -4.089 -5.396 1.00 4.57 N ATOM 472 CA ILE A 30 -3.609 -4.555 -4.525 1.00 5.58 C ATOM 473 C ILE A 30 -4.998 -4.659 -5.223 1.00 7.26 C ATOM 474 O ILE A 30 -5.764 -5.620 -5.066 1.00 9.46 O ATOM 475 CB ILE A 30 -3.781 -3.590 -3.249 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.445 -3.705 -2.462 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.043 -3.791 -2.356 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.452 -2.675 -1.285 1.00 2.00 C ATOM 0 H ILE A 30 -2.063 -3.196 -5.151 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.311 -5.564 -4.240 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.978 -2.580 -3.609 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.323 -4.717 -2.075 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.601 -3.513 -3.124 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.026 -3.073 -1.536 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.941 -3.637 -2.955 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.045 -4.803 -1.952 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.517 -2.751 -0.729 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.555 -1.666 -1.685 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.288 -2.889 -0.619 1.00 2.00 H new ATOM 490 N GLN A 31 -5.339 -3.730 -6.084 1.00 7.06 N ATOM 491 CA GLN A 31 -6.580 -3.756 -6.955 1.00 8.67 C ATOM 492 C GLN A 31 -6.499 -4.996 -7.850 1.00 10.90 C ATOM 493 O GLN A 31 -7.487 -5.639 -8.182 1.00 9.63 O ATOM 494 CB GLN A 31 -6.740 -2.491 -7.877 1.00 9.12 C ATOM 495 CG GLN A 31 -8.069 -2.712 -8.672 1.00 10.76 C ATOM 496 CD GLN A 31 -8.623 -1.480 -9.483 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.800 -1.205 -9.186 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.874 -0.741 -10.296 1.00 14.76 N ATOM 0 H GLN A 31 -4.772 -2.895 -6.233 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.442 -3.769 -6.288 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.786 -1.578 -7.284 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.891 -2.390 -8.553 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.916 -3.536 -9.368 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.838 -3.029 -7.967 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.915 -1.021 -10.500 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.259 0.105 -10.715 1.00 14.76 H new ATOM 507 N ASP A 32 -5.321 -5.344 -8.296 1.00 10.93 N ATOM 508 CA ASP A 32 -5.068 -6.469 -9.168 1.00 14.01 C ATOM 509 C ASP A 32 -5.273 -7.807 -8.433 1.00 14.04 C ATOM 510 O ASP A 32 -5.856 -8.766 -8.913 1.00 13.39 O ATOM 511 CB ASP A 32 -3.679 -6.317 -9.865 1.00 18.01 C ATOM 512 CG ASP A 32 -3.409 -7.501 -10.707 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.157 -7.779 -11.676 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.429 -8.244 -10.446 1.00 26.29 O ATOM 0 H ASP A 32 -4.473 -4.832 -8.053 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.805 -6.478 -9.971 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.665 -5.414 -10.476 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.896 -6.206 -9.115 1.00 18.01 H new ATOM 519 N LYS A 33 -4.794 -7.888 -7.162 1.00 14.22 N ATOM 520 CA LYS A 33 -5.179 -8.943 -6.189 1.00 14.00 C ATOM 521 C LYS A 33 -6.610 -8.969 -5.798 1.00 12.37 C ATOM 522 O LYS A 33 -7.359 -9.935 -5.983 1.00 12.17 O ATOM 523 CB LYS A 33 -4.330 -8.820 -4.921 1.00 18.62 C ATOM 524 CG LYS A 33 -2.774 -8.975 -5.103 1.00 24.00 C ATOM 525 CD LYS A 33 -2.334 -10.333 -5.644 1.00 27.61 C ATOM 526 CE LYS A 33 -0.838 -10.580 -5.311 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.404 -11.757 -6.144 1.00 30.06 N ATOM 0 H LYS A 33 -4.125 -7.217 -6.783 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.996 -9.878 -6.718 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.526 -7.847 -4.472 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.668 -9.573 -4.209 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.420 -8.196 -5.779 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.289 -8.806 -4.141 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.947 -11.122 -5.209 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.485 -10.370 -6.723 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.239 -9.699 -5.542 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.706 -10.786 -4.249 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.598 -11.965 -5.956 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.981 -12.587 -5.900 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.528 -11.534 -7.152 1.00 30.06 H new ATOM 541 N GLU A 34 -7.120 -7.828 -5.385 1.00 10.11 N ATOM 542 CA GLU A 34 -8.323 -7.758 -4.598 1.00 10.07 C ATOM 543 C GLU A 34 -9.566 -7.120 -5.149 1.00 9.32 C ATOM 544 O GLU A 34 -10.670 -7.352 -4.677 1.00 11.61 O ATOM 545 CB GLU A 34 -8.067 -7.115 -3.234 1.00 14.77 C ATOM 546 CG GLU A 34 -7.029 -7.739 -2.289 1.00 18.75 C ATOM 547 CD GLU A 34 -7.493 -8.940 -1.544 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.483 -8.802 -0.780 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.939 -10.064 -1.717 1.00 25.19 O ATOM 0 H GLU A 34 -6.705 -6.919 -5.590 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.558 -8.822 -4.569 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.769 -6.081 -3.410 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.018 -7.086 -2.702 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.148 -8.010 -2.871 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.716 -6.983 -1.569 1.00 18.75 H new ATOM 556 N GLY A 35 -9.414 -6.335 -6.254 1.00 7.22 N ATOM 557 CA GLY A 35 -10.506 -5.632 -6.832 1.00 6.29 C ATOM 558 C GLY A 35 -10.925 -4.356 -6.061 1.00 6.93 C ATOM 559 O GLY A 35 -11.890 -3.713 -6.414 1.00 7.41 O ATOM 0 H GLY A 35 -8.525 -6.198 -6.735 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.245 -5.355 -7.853 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.363 -6.303 -6.893 1.00 6.29 H new ATOM 563 N ILE A 36 -10.180 -3.917 -5.045 1.00 5.86 N ATOM 564 CA ILE A 36 -10.613 -2.747 -4.326 1.00 6.07 C ATOM 565 C ILE A 36 -10.134 -1.477 -5.056 1.00 6.36 C ATOM 566 O ILE A 36 -8.964 -1.480 -5.455 1.00 6.18 O ATOM 567 CB ILE A 36 -9.951 -2.737 -2.918 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.023 -4.027 -2.092 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.643 -1.600 -2.083 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.068 -3.989 -0.904 1.00 9.49 C ATOM 0 H ILE A 36 -9.311 -4.342 -4.721 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.700 -2.766 -4.255 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.888 -2.593 -3.110 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.042 -4.174 -1.735 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.781 -4.880 -2.727 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.204 -1.562 -1.086 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.496 -0.642 -2.581 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.710 -1.806 -2.002 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.148 -4.920 -0.343 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.046 -3.868 -1.263 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.327 -3.152 -0.256 1.00 9.49 H new ATOM 582 N PRO A 37 -10.893 -0.356 -5.160 1.00 8.65 N ATOM 583 CA PRO A 37 -10.484 0.725 -6.026 1.00 9.18 C ATOM 584 C PRO A 37 -9.341 1.462 -5.360 1.00 9.85 C ATOM 585 O PRO A 37 -9.552 1.818 -4.234 1.00 8.51 O ATOM 586 CB PRO A 37 -11.791 1.600 -6.093 1.00 11.42 C ATOM 587 CG PRO A 37 -12.933 0.597 -5.944 1.00 9.27 C ATOM 588 CD PRO A 37 -12.345 -0.366 -4.954 1.00 8.33 C ATOM 0 HA PRO A 37 -10.128 0.434 -7.014 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.811 2.345 -5.297 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.858 2.140 -7.037 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.845 1.064 -5.573 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.184 0.115 -6.889 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.592 -0.071 -3.934 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.749 -1.367 -5.103 1.00 8.33 H new ATOM 596 N PRO A 38 -8.173 1.797 -5.947 1.00 8.71 N ATOM 597 CA PRO A 38 -7.136 2.669 -5.391 1.00 9.08 C ATOM 598 C PRO A 38 -7.630 3.952 -4.752 1.00 9.28 C ATOM 599 O PRO A 38 -7.117 4.270 -3.689 1.00 6.50 O ATOM 600 CB PRO A 38 -6.137 2.883 -6.529 1.00 10.31 C ATOM 601 CG PRO A 38 -6.261 1.623 -7.399 1.00 10.81 C ATOM 602 CD PRO A 38 -7.761 1.133 -7.149 1.00 12.00 C ATOM 0 HA PRO A 38 -6.669 2.190 -4.530 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.372 3.782 -7.099 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.123 3.003 -6.148 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.083 1.844 -8.451 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.538 0.862 -7.106 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.407 1.396 -7.987 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.809 0.050 -7.038 1.00 12.00 H new ATOM 610 N ASP A 39 -8.734 4.541 -5.199 1.00 11.20 N ATOM 611 CA ASP A 39 -9.355 5.647 -4.596 1.00 14.96 C ATOM 612 C ASP A 39 -9.894 5.448 -3.243 1.00 13.99 C ATOM 613 O ASP A 39 -9.854 6.393 -2.375 1.00 13.75 O ATOM 614 CB ASP A 39 -10.513 6.156 -5.522 1.00 24.16 C ATOM 615 CG ASP A 39 -10.008 6.648 -6.806 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.085 7.526 -6.820 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.545 6.261 -7.883 1.00 34.22 O ATOM 0 H ASP A 39 -9.221 4.221 -6.036 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.551 6.373 -4.475 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.221 5.346 -5.697 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.058 6.953 -5.017 1.00 24.16 H new ATOM 622 N GLN A 40 -10.449 4.298 -2.968 1.00 11.60 N ATOM 623 CA GLN A 40 -11.038 3.896 -1.715 1.00 10.76 C ATOM 624 C GLN A 40 -9.907 3.503 -0.779 1.00 8.01 C ATOM 625 O GLN A 40 -9.883 3.910 0.389 1.00 8.96 O ATOM 626 CB GLN A 40 -11.997 2.624 -1.967 1.00 11.14 C ATOM 627 CG GLN A 40 -12.847 2.135 -0.763 1.00 14.85 C ATOM 628 CD GLN A 40 -13.762 0.954 -1.145 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.882 -0.066 -0.427 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.493 1.130 -2.299 1.00 18.16 N ATOM 0 H GLN A 40 -10.506 3.559 -3.668 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.626 4.706 -1.283 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.676 2.868 -2.785 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.377 1.793 -2.304 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.186 1.833 0.049 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.455 2.959 -0.390 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.368 1.974 -2.858 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.159 0.416 -2.595 1.00 18.16 H new ATOM 639 N GLN A 41 -8.854 2.765 -1.264 1.00 6.52 N ATOM 640 CA GLN A 41 -7.657 2.284 -0.493 1.00 3.87 C ATOM 641 C GLN A 41 -6.917 3.437 0.206 1.00 4.79 C ATOM 642 O GLN A 41 -6.754 4.507 -0.322 1.00 6.34 O ATOM 643 CB GLN A 41 -6.562 1.566 -1.341 1.00 4.20 C ATOM 644 CG GLN A 41 -7.031 0.343 -2.123 1.00 3.20 C ATOM 645 CD GLN A 41 -5.960 -0.224 -2.985 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.755 -0.247 -2.632 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.384 -0.692 -4.193 1.00 7.13 N ATOM 0 H GLN A 41 -8.816 2.478 -2.242 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.105 1.577 0.205 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.142 2.286 -2.044 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.754 1.262 -0.676 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.375 -0.421 -1.426 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.885 0.617 -2.742 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.374 -0.653 -4.436 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.712 -1.082 -4.854 1.00 7.13 H new ATOM 656 N ARG A 42 -6.507 3.211 1.455 1.00 5.73 N ATOM 657 CA ARG A 42 -5.616 4.052 2.229 1.00 6.97 C ATOM 658 C ARG A 42 -4.502 3.164 2.892 1.00 7.15 C ATOM 659 O ARG A 42 -4.816 2.218 3.613 1.00 7.33 O ATOM 660 CB ARG A 42 -6.408 4.762 3.340 1.00 13.23 C ATOM 661 CG ARG A 42 -5.533 5.580 4.287 1.00 21.27 C ATOM 662 CD ARG A 42 -6.335 6.163 5.424 1.00 26.14 C ATOM 663 NE ARG A 42 -7.248 7.200 5.049 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.653 8.157 5.926 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.713 7.883 7.223 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.132 9.299 5.458 1.00 36.39 N ATOM 0 H ARG A 42 -6.809 2.388 1.976 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.161 4.791 1.569 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.148 5.419 2.884 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.956 4.017 3.917 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.740 4.948 4.687 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.050 6.384 3.732 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.896 5.360 5.902 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.646 6.558 6.170 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.606 7.222 4.094 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.456 6.956 7.561 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.017 8.600 7.882 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.193 9.452 4.451 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.440 10.026 6.104 1.00 36.39 H new ATOM 680 N LEU A 43 -3.220 3.425 2.638 1.00 4.65 N ATOM 681 CA LEU A 43 -2.157 2.638 3.195 1.00 3.51 C ATOM 682 C LEU A 43 -1.465 3.439 4.264 1.00 5.56 C ATOM 683 O LEU A 43 -1.396 4.675 4.156 1.00 4.19 O ATOM 684 CB LEU A 43 -1.122 2.275 2.065 1.00 3.74 C ATOM 685 CG LEU A 43 -1.683 1.665 0.795 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.511 1.507 -0.223 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.170 0.196 1.053 1.00 6.41 C ATOM 0 H LEU A 43 -2.905 4.189 2.040 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.563 1.721 3.621 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.581 3.182 1.796 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.393 1.580 2.482 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.495 2.302 0.445 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.888 1.069 -1.147 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.079 2.485 -0.435 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.254 0.856 0.201 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.569 -0.223 0.129 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.331 -0.411 1.394 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.949 0.200 1.815 1.00 6.41 H new ATOM 699 N ILE A 44 -0.968 2.739 5.299 1.00 4.58 N ATOM 700 CA ILE A 44 -0.280 3.210 6.486 1.00 5.55 C ATOM 701 C ILE A 44 1.062 2.404 6.609 1.00 5.46 C ATOM 702 O ILE A 44 1.075 1.214 6.477 1.00 6.04 O ATOM 703 CB ILE A 44 -1.179 3.036 7.749 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.548 3.772 7.537 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.416 3.533 8.986 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.423 3.555 8.823 1.00 13.90 C ATOM 0 H ILE A 44 -1.055 1.723 5.313 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.060 4.275 6.408 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.412 1.984 7.911 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.385 4.836 7.362 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.059 3.379 6.658 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.041 3.413 9.871 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.499 2.953 9.106 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.164 4.586 8.859 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.382 4.058 8.700 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.590 2.488 8.974 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.905 3.967 9.689 1.00 13.90 H new ATOM 718 N PHE A 45 2.163 3.081 6.789 1.00 6.75 N ATOM 719 CA PHE A 45 3.374 2.458 7.223 1.00 4.70 C ATOM 720 C PHE A 45 4.200 3.434 8.076 1.00 6.34 C ATOM 721 O PHE A 45 4.475 4.534 7.665 1.00 5.45 O ATOM 722 CB PHE A 45 4.121 1.866 6.034 1.00 5.51 C ATOM 723 CG PHE A 45 5.463 1.196 6.209 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.619 1.974 6.293 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.588 -0.216 6.220 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.853 1.424 6.645 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.904 -0.765 6.452 1.00 6.68 C ATOM 728 CZ PHE A 45 8.013 0.053 6.661 1.00 6.84 C ATOM 0 H PHE A 45 2.241 4.087 6.637 1.00 6.75 H new ATOM 0 HA PHE A 45 3.151 1.615 7.877 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.457 1.134 5.573 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.259 2.671 5.312 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.557 3.031 6.080 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.733 -0.856 6.061 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.680 2.069 6.904 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.032 -1.837 6.464 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.987 -0.381 6.834 1.00 6.84 H new ATOM 738 N ALA A 46 4.532 3.024 9.263 1.00 6.53 N ATOM 739 CA ALA A 46 5.467 3.674 10.180 1.00 7.15 C ATOM 740 C ALA A 46 5.066 5.091 10.636 1.00 9.00 C ATOM 741 O ALA A 46 5.948 5.984 10.776 1.00 11.15 O ATOM 742 CB ALA A 46 6.901 3.542 9.696 1.00 8.99 C ATOM 0 H ALA A 46 4.139 2.170 9.659 1.00 6.53 H new ATOM 0 HA ALA A 46 5.403 3.117 11.115 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.570 4.036 10.401 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.165 2.487 9.624 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.998 4.008 8.716 1.00 8.99 H new ATOM 748 N GLY A 47 3.789 5.253 11.017 1.00 9.35 N ATOM 749 CA GLY A 47 3.115 6.526 11.422 1.00 11.68 C ATOM 750 C GLY A 47 2.691 7.426 10.323 1.00 11.14 C ATOM 751 O GLY A 47 2.205 8.567 10.549 1.00 13.93 O ATOM 0 H GLY A 47 3.149 4.460 11.058 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.236 6.273 12.015 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.792 7.078 12.074 1.00 11.68 H new ATOM 755 N LYS A 48 2.858 6.926 9.041 1.00 10.47 N ATOM 756 CA LYS A 48 2.584 7.778 7.912 1.00 8.82 C ATOM 757 C LYS A 48 1.486 7.101 7.166 1.00 7.68 C ATOM 758 O LYS A 48 1.525 5.894 7.126 1.00 6.47 O ATOM 759 CB LYS A 48 3.895 7.778 7.012 1.00 9.74 C ATOM 760 CG LYS A 48 5.101 8.207 7.927 1.00 14.14 C ATOM 761 CD LYS A 48 6.523 8.123 7.366 1.00 16.32 C ATOM 762 CE LYS A 48 7.651 8.376 8.419 1.00 20.04 C ATOM 763 NZ LYS A 48 8.970 8.012 7.846 1.00 23.92 N ATOM 0 H LYS A 48 3.167 5.981 8.814 1.00 10.47 H new ATOM 0 HA LYS A 48 2.313 8.797 8.188 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.069 6.789 6.589 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.785 8.468 6.175 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.929 9.238 8.236 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.065 7.594 8.828 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.669 7.137 6.926 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.626 8.850 6.560 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.652 9.424 8.719 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.460 7.788 9.317 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.714 8.183 8.552 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.968 7.006 7.582 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 9.154 8.591 7.002 1.00 23.92 H new ATOM 777 N GLN A 49 0.552 7.878 6.655 1.00 8.89 N ATOM 778 CA GLN A 49 -0.405 7.499 5.553 1.00 7.18 C ATOM 779 C GLN A 49 0.238 7.720 4.180 1.00 8.23 C ATOM 780 O GLN A 49 0.685 8.819 3.849 1.00 9.70 O ATOM 781 CB GLN A 49 -1.781 8.264 5.658 1.00 11.67 C ATOM 782 CG GLN A 49 -2.578 7.960 6.914 1.00 15.82 C ATOM 783 CD GLN A 49 -3.784 8.856 6.850 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.427 8.942 5.758 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.127 9.522 7.991 1.00 20.67 N ATOM 0 H GLN A 49 0.407 8.832 6.985 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.625 6.438 5.672 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.590 9.336 5.615 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.388 8.014 4.788 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.870 6.910 6.949 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.989 8.157 7.810 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.567 9.409 8.836 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.944 10.133 7.999 1.00 20.67 H new ATOM 794 N LEU A 50 0.344 6.699 3.371 1.00 6.51 N ATOM 795 CA LEU A 50 1.126 6.763 2.170 1.00 7.41 C ATOM 796 C LEU A 50 0.439 7.399 0.955 1.00 8.27 C ATOM 797 O LEU A 50 -0.630 6.969 0.524 1.00 8.34 O ATOM 798 CB LEU A 50 1.752 5.317 1.836 1.00 7.13 C ATOM 799 CG LEU A 50 2.151 4.481 3.092 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.454 3.008 2.685 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.317 5.085 3.867 1.00 9.11 C ATOM 0 H LEU A 50 -0.111 5.800 3.529 1.00 6.51 H new ATOM 0 HA LEU A 50 1.931 7.466 2.386 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.029 4.748 1.251 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.634 5.452 1.210 1.00 7.13 H new ATOM 0 HG LEU A 50 1.297 4.498 3.769 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.731 2.436 3.570 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.567 2.566 2.230 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.276 2.990 1.969 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.546 4.457 4.728 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.192 5.146 3.220 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.048 6.085 4.208 1.00 9.11 H new ATOM 813 N GLU A 51 0.961 8.495 0.347 1.00 9.43 N ATOM 814 CA GLU A 51 0.351 9.281 -0.739 1.00 11.90 C ATOM 815 C GLU A 51 0.788 8.903 -2.114 1.00 11.49 C ATOM 816 O GLU A 51 1.921 8.465 -2.339 1.00 9.88 O ATOM 817 CB GLU A 51 0.447 10.793 -0.443 1.00 16.56 C ATOM 818 CG GLU A 51 1.838 11.380 -0.157 1.00 26.06 C ATOM 819 CD GLU A 51 1.620 12.880 0.208 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.565 13.246 0.776 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.476 13.739 -0.170 1.00 33.44 O ATOM 0 H GLU A 51 1.869 8.869 0.622 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.706 9.017 -0.749 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.026 11.328 -1.294 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.190 11.007 0.415 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.322 10.848 0.662 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.486 11.283 -1.028 1.00 26.06 H new ATOM 828 N ASP A 52 -0.108 8.963 -3.068 1.00 12.71 N ATOM 829 CA ASP A 52 -0.014 8.218 -4.278 1.00 16.56 C ATOM 830 C ASP A 52 1.256 8.323 -5.152 1.00 15.83 C ATOM 831 O ASP A 52 1.811 7.348 -5.649 1.00 17.21 O ATOM 832 CB ASP A 52 -1.254 8.600 -5.172 1.00 21.05 C ATOM 833 CG ASP A 52 -2.553 8.419 -4.433 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.950 7.285 -4.084 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.251 9.471 -4.179 1.00 25.82 O ATOM 0 H ASP A 52 -0.941 9.550 -3.013 1.00 12.71 H new ATOM 0 HA ASP A 52 0.024 7.187 -3.927 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.162 9.636 -5.497 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.258 7.983 -6.071 1.00 21.05 H new ATOM 840 N GLY A 53 1.816 9.489 -5.241 1.00 15.00 N ATOM 841 CA GLY A 53 2.942 9.953 -6.041 1.00 11.77 C ATOM 842 C GLY A 53 4.224 9.851 -5.311 1.00 11.10 C ATOM 843 O GLY A 53 5.261 10.231 -5.798 1.00 11.25 O ATOM 0 H GLY A 53 1.451 10.257 -4.678 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.000 9.367 -6.958 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.774 10.989 -6.335 1.00 11.77 H new ATOM 847 N ARG A 54 4.198 9.194 -4.129 1.00 8.53 N ATOM 848 CA ARG A 54 5.348 8.996 -3.332 1.00 9.05 C ATOM 849 C ARG A 54 5.815 7.582 -3.494 1.00 8.96 C ATOM 850 O ARG A 54 5.010 6.738 -3.884 1.00 11.60 O ATOM 851 CB ARG A 54 4.995 9.161 -1.809 1.00 7.97 C ATOM 852 CG ARG A 54 6.176 9.476 -0.783 1.00 9.62 C ATOM 853 CD ARG A 54 6.954 10.755 -1.113 1.00 12.20 C ATOM 854 NE ARG A 54 5.949 11.863 -1.079 1.00 18.23 N ATOM 855 CZ ARG A 54 5.495 12.462 -2.170 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.177 12.477 -3.295 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.278 13.033 -2.145 1.00 23.38 N ATOM 0 H ARG A 54 3.348 8.796 -3.730 1.00 8.53 H new ATOM 0 HA ARG A 54 6.102 9.721 -3.640 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.260 9.961 -1.724 1.00 7.97 H new ATOM 0 HB3 ARG A 54 4.507 8.243 -1.481 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.760 9.563 0.221 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.868 8.634 -0.769 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.750 10.927 -0.388 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.425 10.684 -2.093 1.00 12.20 H new ATOM 0 HE ARG A 54 5.597 12.172 -0.173 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.086 12.018 -3.346 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.796 12.948 -4.116 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.717 13.001 -1.294 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.916 13.498 -2.977 1.00 23.38 H new ATOM 871 N THR A 55 7.081 7.257 -3.263 1.00 9.05 N ATOM 872 CA THR A 55 7.716 5.934 -3.461 1.00 9.03 C ATOM 873 C THR A 55 7.934 5.126 -2.217 1.00 8.15 C ATOM 874 O THR A 55 7.953 5.688 -1.108 1.00 5.91 O ATOM 875 CB THR A 55 8.949 5.939 -4.290 1.00 11.15 C ATOM 876 OG1 THR A 55 10.038 6.635 -3.630 1.00 11.95 O ATOM 877 CG2 THR A 55 8.641 6.514 -5.695 1.00 11.71 C ATOM 0 H THR A 55 7.745 7.946 -2.909 1.00 9.05 H new ATOM 0 HA THR A 55 6.941 5.427 -4.036 1.00 9.03 H new ATOM 0 HB THR A 55 9.287 4.911 -4.418 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.793 6.022 -3.510 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.551 6.514 -6.296 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.884 5.899 -6.182 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.271 7.535 -5.597 1.00 11.71 H new ATOM 885 N LEU A 56 8.139 3.801 -2.398 1.00 6.91 N ATOM 886 CA LEU A 56 8.454 2.893 -1.292 1.00 8.29 C ATOM 887 C LEU A 56 9.782 3.218 -0.521 1.00 8.05 C ATOM 888 O LEU A 56 9.850 3.056 0.679 1.00 10.17 O ATOM 889 CB LEU A 56 8.501 1.440 -1.853 1.00 6.60 C ATOM 890 CG LEU A 56 7.175 0.863 -2.371 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.589 -0.169 -3.440 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.289 0.379 -1.227 1.00 8.64 C ATOM 0 H LEU A 56 8.090 3.343 -3.308 1.00 6.91 H new ATOM 0 HA LEU A 56 7.666 3.019 -0.549 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.226 1.411 -2.666 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.876 0.783 -1.068 1.00 6.60 H new ATOM 0 HG LEU A 56 6.516 1.593 -2.842 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.698 -0.631 -3.864 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.149 0.331 -4.230 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.213 -0.937 -2.982 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.360 -0.023 -1.631 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.809 -0.400 -0.669 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.065 1.213 -0.562 1.00 8.64 H new ATOM 904 N SER A 57 10.810 3.711 -1.226 1.00 8.92 N ATOM 905 CA SER A 57 12.172 4.147 -0.828 1.00 9.00 C ATOM 906 C SER A 57 12.083 5.430 0.024 1.00 9.44 C ATOM 907 O SER A 57 12.778 5.583 1.010 1.00 10.91 O ATOM 908 CB SER A 57 13.209 4.268 -1.989 1.00 10.32 C ATOM 909 OG SER A 57 12.850 5.265 -2.906 1.00 13.59 O ATOM 0 H SER A 57 10.696 3.833 -2.232 1.00 8.92 H new ATOM 0 HA SER A 57 12.581 3.337 -0.224 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.193 4.491 -1.576 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.290 3.311 -2.505 1.00 10.32 H new ATOM 0 HG SER A 57 13.523 5.313 -3.617 1.00 13.59 H new ATOM 915 N ASP A 58 11.085 6.327 -0.315 1.00 9.11 N ATOM 916 CA ASP A 58 10.916 7.527 0.458 1.00 7.91 C ATOM 917 C ASP A 58 10.556 7.309 1.963 1.00 9.12 C ATOM 918 O ASP A 58 10.938 8.090 2.808 1.00 8.61 O ATOM 919 CB ASP A 58 9.753 8.402 -0.123 1.00 8.41 C ATOM 920 CG ASP A 58 10.049 8.814 -1.573 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.246 9.083 -1.872 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.099 8.945 -2.416 1.00 11.70 O ATOM 0 H ASP A 58 10.434 6.212 -1.091 1.00 9.11 H new ATOM 0 HA ASP A 58 11.895 8.003 0.396 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.818 7.844 -0.083 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.620 9.292 0.492 1.00 8.41 H new ATOM 927 N TYR A 59 9.859 6.232 2.262 1.00 7.97 N ATOM 928 CA TYR A 59 9.448 5.812 3.546 1.00 8.45 C ATOM 929 C TYR A 59 10.286 4.653 4.089 1.00 10.98 C ATOM 930 O TYR A 59 10.100 4.005 5.131 1.00 12.95 O ATOM 931 CB TYR A 59 7.990 5.212 3.424 1.00 7.94 C ATOM 932 CG TYR A 59 6.966 6.187 2.937 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.692 7.389 3.622 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.161 5.841 1.774 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.648 8.241 3.220 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.217 6.740 1.322 1.00 6.52 C ATOM 937 CZ TYR A 59 4.926 7.910 2.087 1.00 6.76 C ATOM 938 OH TYR A 59 3.899 8.760 1.580 1.00 7.63 O ATOM 0 H TYR A 59 9.549 5.586 1.536 1.00 7.97 H new ATOM 0 HA TYR A 59 9.534 6.680 4.199 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.015 4.359 2.745 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.682 4.834 4.399 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.297 7.661 4.474 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.301 4.895 1.273 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.415 9.133 3.783 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.699 6.559 0.392 1.00 6.52 H new ATOM 0 HH TYR A 59 4.109 9.692 1.797 1.00 7.63 H new ATOM 948 N ASN A 60 11.336 4.297 3.287 1.00 12.38 N ATOM 949 CA ASN A 60 12.335 3.331 3.636 1.00 13.94 C ATOM 950 C ASN A 60 11.791 1.897 3.879 1.00 14.16 C ATOM 951 O ASN A 60 12.167 1.182 4.765 1.00 14.26 O ATOM 952 CB ASN A 60 13.179 3.879 4.857 1.00 19.23 C ATOM 953 CG ASN A 60 13.905 5.131 4.450 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.686 6.243 4.909 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.946 4.897 3.564 1.00 24.09 N ATOM 0 H ASN A 60 11.482 4.705 2.364 1.00 12.38 H new ATOM 0 HA ASN A 60 12.985 3.208 2.770 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.522 4.086 5.702 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.893 3.124 5.186 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.554 5.664 3.278 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.103 3.958 3.198 1.00 24.09 H new ATOM 962 N ILE A 61 10.994 1.419 2.896 1.00 11.08 N ATOM 963 CA ILE A 61 10.384 0.135 2.945 1.00 11.78 C ATOM 964 C ILE A 61 11.415 -0.722 2.171 1.00 13.74 C ATOM 965 O ILE A 61 11.941 -0.385 1.126 1.00 14.60 O ATOM 966 CB ILE A 61 9.030 0.108 2.227 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.065 1.297 2.823 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.403 -1.341 2.283 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.737 1.429 2.039 1.00 11.42 C ATOM 0 H ILE A 61 10.774 1.945 2.050 1.00 11.08 H new ATOM 0 HA ILE A 61 10.170 -0.200 3.960 1.00 11.78 H new ATOM 0 HB ILE A 61 9.153 0.324 1.166 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.846 1.092 3.871 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.600 2.246 2.789 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.442 -1.342 1.768 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.076 -2.048 1.797 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.258 -1.635 3.323 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.136 2.228 2.473 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.952 1.662 0.996 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.186 0.490 2.095 1.00 11.42 H new ATOM 981 N GLN A 62 11.848 -1.845 2.764 1.00 13.97 N ATOM 982 CA GLN A 62 12.873 -2.748 2.215 1.00 15.52 C ATOM 983 C GLN A 62 12.234 -4.096 2.058 1.00 13.94 C ATOM 984 O GLN A 62 11.030 -4.151 2.202 1.00 12.15 O ATOM 985 CB GLN A 62 14.141 -2.829 3.055 1.00 19.53 C ATOM 986 CG GLN A 62 13.944 -3.377 4.448 1.00 26.38 C ATOM 987 CD GLN A 62 15.252 -3.276 5.191 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.309 -3.103 4.580 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.214 -3.452 6.531 1.00 32.71 N ATOM 0 H GLN A 62 11.485 -2.159 3.664 1.00 13.97 H new ATOM 0 HA GLN A 62 13.211 -2.353 1.257 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.866 -3.453 2.533 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.575 -1.832 3.130 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.168 -2.817 4.969 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.613 -4.414 4.404 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.320 -3.592 7.002 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.079 -3.444 7.071 1.00 32.71 H new ATOM 998 N LYS A 63 12.988 -5.137 1.698 1.00 11.73 N ATOM 999 CA LYS A 63 12.437 -6.492 1.706 1.00 11.97 C ATOM 1000 C LYS A 63 11.944 -6.945 3.060 1.00 10.41 C ATOM 1001 O LYS A 63 12.540 -6.681 4.102 1.00 9.59 O ATOM 1002 CB LYS A 63 13.485 -7.437 1.170 1.00 13.73 C ATOM 1003 CG LYS A 63 14.832 -7.481 1.980 1.00 16.98 C ATOM 1004 CD LYS A 63 15.856 -8.180 1.095 1.00 20.19 C ATOM 1005 CE LYS A 63 17.230 -8.592 1.705 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.112 -9.670 2.714 1.00 25.97 N ATOM 0 H LYS A 63 13.962 -5.071 1.403 1.00 11.73 H new ATOM 0 HA LYS A 63 11.552 -6.492 1.069 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.064 -8.442 1.143 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.709 -7.158 0.140 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.164 -6.474 2.233 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.701 -8.019 2.919 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.388 -9.082 0.700 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.056 -7.527 0.245 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.893 -8.921 0.905 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.694 -7.720 2.165 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.055 -9.903 3.085 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.502 -9.351 3.494 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.695 -10.515 2.273 1.00 25.97 H new ATOM 1020 N GLU A 64 10.848 -7.728 3.036 1.00 10.04 N ATOM 1021 CA GLU A 64 10.214 -8.538 4.097 1.00 10.94 C ATOM 1022 C GLU A 64 9.603 -7.630 5.115 1.00 9.74 C ATOM 1023 O GLU A 64 9.401 -7.997 6.263 1.00 9.42 O ATOM 1024 CB GLU A 64 11.170 -9.605 4.573 1.00 18.31 C ATOM 1025 CG GLU A 64 11.497 -10.686 3.517 1.00 24.16 C ATOM 1026 CD GLU A 64 12.519 -11.648 3.987 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.466 -12.150 5.148 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.389 -11.965 3.129 1.00 32.61 O ATOM 0 H GLU A 64 10.322 -7.819 2.167 1.00 10.04 H new ATOM 0 HA GLU A 64 9.366 -9.120 3.736 1.00 10.94 H new ATOM 0 HB2 GLU A 64 12.099 -9.129 4.888 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.746 -10.090 5.452 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.586 -11.226 3.260 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.849 -10.204 2.605 1.00 24.16 H new ATOM 1035 N SER A 65 9.098 -6.426 4.668 1.00 6.85 N ATOM 1036 CA SER A 65 8.505 -5.401 5.494 1.00 6.90 C ATOM 1037 C SER A 65 7.033 -5.429 5.464 1.00 4.72 C ATOM 1038 O SER A 65 6.404 -5.781 4.434 1.00 3.91 O ATOM 1039 CB SER A 65 8.863 -3.965 5.163 1.00 7.28 C ATOM 1040 OG SER A 65 10.190 -3.626 5.488 1.00 10.56 O ATOM 0 H SER A 65 9.112 -6.171 3.681 1.00 6.85 H new ATOM 0 HA SER A 65 8.927 -5.662 6.464 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.704 -3.796 4.098 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.185 -3.298 5.696 1.00 7.28 H new ATOM 0 HG SER A 65 10.357 -2.690 5.249 1.00 10.56 H new ATOM 1046 N THR A 66 6.410 -5.100 6.590 1.00 4.48 N ATOM 1047 CA THR A 66 4.965 -5.154 6.717 1.00 3.80 C ATOM 1048 C THR A 66 4.178 -3.857 6.742 1.00 4.60 C ATOM 1049 O THR A 66 4.306 -3.083 7.699 1.00 5.33 O ATOM 1050 CB THR A 66 4.515 -5.940 7.962 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.135 -7.214 7.929 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.035 -6.177 7.926 1.00 3.40 C ATOM 0 H THR A 66 6.892 -4.791 7.434 1.00 4.48 H new ATOM 0 HA THR A 66 4.729 -5.643 5.772 1.00 3.80 H new ATOM 0 HB THR A 66 4.783 -5.371 8.853 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.862 -7.731 8.716 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.734 -6.734 8.813 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.514 -5.220 7.904 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.780 -6.750 7.034 1.00 3.40 H new ATOM 1060 N LEU A 67 3.355 -3.672 5.716 1.00 4.17 N ATOM 1061 CA LEU A 67 2.425 -2.576 5.400 1.00 3.85 C ATOM 1062 C LEU A 67 1.056 -2.818 6.007 1.00 3.80 C ATOM 1063 O LEU A 67 0.719 -3.962 6.302 1.00 5.54 O ATOM 1064 CB LEU A 67 2.371 -2.293 3.863 1.00 7.18 C ATOM 1065 CG LEU A 67 3.452 -1.559 3.141 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.752 -2.351 3.167 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.105 -1.226 1.641 1.00 11.66 C ATOM 0 H LEU A 67 3.314 -4.380 4.983 1.00 4.17 H new ATOM 0 HA LEU A 67 2.809 -1.667 5.863 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.270 -3.261 3.372 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.447 -1.745 3.680 1.00 7.18 H new ATOM 0 HG LEU A 67 3.559 -0.614 3.674 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.526 -1.798 2.635 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.062 -2.507 4.200 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.600 -3.316 2.684 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.939 -0.693 1.184 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.924 -2.152 1.095 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.212 -0.602 1.604 1.00 11.66 H new ATOM 1079 N HIS A 68 0.222 -1.772 6.048 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.104 -1.828 6.491 1.00 4.17 C ATOM 1081 C HIS A 68 -2.053 -1.184 5.527 1.00 5.32 C ATOM 1082 O HIS A 68 -1.836 -0.088 5.076 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.155 -1.071 7.802 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.340 -1.758 8.820 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.962 -1.290 9.045 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.573 -2.789 9.699 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.508 -1.999 10.075 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.586 -2.972 10.497 1.00 16.30 N ATOM 0 H HIS A 68 0.503 -0.837 5.751 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.406 -2.870 6.593 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.788 -0.055 7.658 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.187 -0.992 8.145 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.485 -3.363 9.770 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.489 -1.839 10.497 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.722 -3.669 11.229 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.162 -1.777 5.232 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.170 -1.319 4.265 1.00 3.97 C ATOM 1098 C LEU A 69 -5.480 -1.163 4.987 1.00 5.07 C ATOM 1099 O LEU A 69 -6.099 -2.145 5.461 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.345 -2.346 3.089 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.658 -2.069 2.236 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.570 -0.758 1.411 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.074 -3.178 1.312 1.00 9.96 C ATOM 0 H LEU A 69 -3.429 -2.655 5.676 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.844 -0.371 3.837 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.474 -2.299 2.436 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.385 -3.357 3.495 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.423 -1.984 3.007 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.493 -0.619 0.848 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.425 0.087 2.085 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.730 -0.819 0.720 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.979 -2.887 0.779 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.277 -3.372 0.595 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.269 -4.081 1.891 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.029 0.045 4.913 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.362 0.460 5.484 1.00 6.26 C ATOM 1117 C VAL A 70 -8.114 1.213 4.385 1.00 9.22 C ATOM 1118 O VAL A 70 -7.576 1.320 3.242 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.230 1.259 6.778 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.055 0.241 7.890 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.090 2.244 6.640 1.00 8.54 C ATOM 0 H VAL A 70 -5.558 0.815 4.438 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.931 -0.421 5.781 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.105 1.866 7.009 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.955 0.758 8.844 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.924 -0.416 7.922 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.160 -0.352 7.703 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.991 2.818 7.562 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.163 1.703 6.448 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.293 2.922 5.811 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.393 1.546 4.653 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.230 2.010 3.569 1.00 16.06 C ATOM 1133 C LEU A 71 -10.886 3.337 3.999 1.00 18.09 C ATOM 1134 O LEU A 71 -11.338 3.518 5.152 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.337 1.020 3.298 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.932 -0.409 2.952 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.250 -1.151 2.726 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.080 -0.579 1.725 1.00 19.57 C ATOM 0 H LEU A 71 -9.837 1.501 5.570 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.619 2.132 2.675 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.980 0.984 4.178 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.941 1.407 2.477 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.312 -0.783 3.767 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.043 -2.191 2.472 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.850 -1.112 3.635 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.798 -0.680 1.910 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.856 -1.636 1.581 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.616 -0.200 0.855 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.150 -0.025 1.848 1.00 19.57 H new