USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 60 ASN : amide:sc= -0.625 K(o=-0.63,f=-1.2) USER MOD Set 1.2: A 62 GLN : amide:sc= 0 X(o=-0.63,f=-0.97) USER MOD Single : A 1 MET CE :methyl 176:sc= 0 (180deg=-0.0146) USER MOD Single : A 1 MET N :NH3+ -179:sc= 1.08 (180deg=1.08) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0294 USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 1.28 (180deg=1.05) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0564 USER MOD Single : A 25 ASN : amide:sc= 0.721 K(o=0.72,f=-0.88) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.15 (180deg=0.896) USER MOD Single : A 29 LYS NZ :NH3+ -118:sc= 0.978 (180deg=-0.0533) USER MOD Single : A 31 GLN : amide:sc= -0.349 K(o=-0.35,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.178 K(o=-0.18,f=-1.8) USER MOD Single : A 41 GLN : amide:sc= 0.00985 K(o=0.0099,f=-5.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0237 X(o=-0.024,f=-0.2) USER MOD Single : A 55 THR OG1 : rot -130:sc= 0.196 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.535 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 150: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 -12.577 5.400 -4.172 1.00 9.67 N ATOM 2 CA MET A 1 -12.299 5.629 -2.737 1.00 10.38 C ATOM 3 C MET A 1 -10.898 6.108 -2.564 1.00 9.62 C ATOM 4 O MET A 1 -9.999 5.816 -3.351 1.00 9.62 O ATOM 5 CB MET A 1 -12.810 4.498 -1.827 1.00 13.77 C ATOM 6 CG MET A 1 -11.729 3.462 -1.511 1.00 16.29 C ATOM 7 SD MET A 1 -12.431 1.926 -0.837 1.00 17.17 S ATOM 8 CE MET A 1 -10.850 1.279 -0.222 1.00 16.11 C ATOM 0 H1 MET A 1 -13.560 5.082 -4.289 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.434 6.285 -4.699 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.932 4.671 -4.539 1.00 9.67 H new ATOM 0 HA MET A 1 -12.906 6.451 -2.357 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.181 4.926 -0.896 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.653 4.002 -2.308 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.167 3.236 -2.418 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.023 3.882 -0.795 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.023 0.346 0.314 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.180 1.096 -1.062 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.397 2.006 0.452 1.00 16.11 H new ATOM 20 N GLN A 2 -10.660 6.876 -1.486 1.00 9.27 N ATOM 21 CA GLN A 2 -9.359 7.371 -1.158 1.00 9.07 C ATOM 22 C GLN A 2 -8.947 6.719 0.117 1.00 8.72 C ATOM 23 O GLN A 2 -9.697 6.592 1.083 1.00 8.22 O ATOM 24 CB GLN A 2 -9.315 8.893 -0.940 1.00 14.46 C ATOM 25 CG GLN A 2 -9.479 9.635 -2.268 1.00 17.01 C ATOM 26 CD GLN A 2 -9.354 11.134 -2.034 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.642 11.733 -0.999 1.00 21.89 O ATOM 28 NE2 GLN A 2 -8.961 11.881 -3.100 1.00 19.49 N ATOM 0 H GLN A 2 -11.386 7.159 -0.828 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.699 7.146 -1.996 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.107 9.190 -0.252 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.369 9.172 -0.477 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.721 9.303 -2.978 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.450 9.405 -2.707 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -8.713 11.425 -3.978 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.914 12.897 -3.021 1.00 19.49 H new ATOM 37 N ILE A 3 -7.638 6.439 0.246 1.00 5.87 N ATOM 38 CA ILE A 3 -6.969 6.200 1.487 1.00 5.07 C ATOM 39 C ILE A 3 -5.843 7.171 1.581 1.00 4.01 C ATOM 40 O ILE A 3 -5.671 7.913 0.615 1.00 4.61 O ATOM 41 CB ILE A 3 -6.614 4.748 1.619 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.979 4.225 0.319 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.873 3.939 1.975 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.058 3.023 0.522 1.00 10.83 C ATOM 0 H ILE A 3 -7.014 6.376 -0.558 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.604 6.380 2.355 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.882 4.632 2.418 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.772 3.950 -0.376 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.412 5.031 -0.147 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.613 2.885 2.070 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.282 4.299 2.919 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.617 4.059 1.188 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.649 2.712 -0.439 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.243 3.298 1.192 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.624 2.200 0.959 1.00 10.83 H new ATOM 56 N PHE A 4 -5.033 7.026 2.645 1.00 4.55 N ATOM 57 CA PHE A 4 -3.813 7.764 2.761 1.00 4.68 C ATOM 58 C PHE A 4 -2.703 6.822 3.076 1.00 5.30 C ATOM 59 O PHE A 4 -2.806 5.863 3.841 1.00 5.58 O ATOM 60 CB PHE A 4 -3.767 9.015 3.655 1.00 4.83 C ATOM 61 CG PHE A 4 -5.050 9.770 3.717 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.313 10.804 2.849 1.00 6.69 C ATOM 63 CD2 PHE A 4 -5.895 9.538 4.777 1.00 8.34 C ATOM 64 CE1 PHE A 4 -6.500 11.496 2.890 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.097 10.205 4.808 1.00 10.61 C ATOM 66 CZ PHE A 4 -7.406 11.159 3.867 1.00 8.90 C ATOM 0 H PHE A 4 -5.223 6.397 3.426 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.706 8.226 1.780 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.485 8.716 4.665 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.985 9.680 3.290 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.568 11.079 2.117 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.622 8.850 5.564 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -6.714 12.279 2.178 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -7.811 9.976 5.585 1.00 10.61 H new ATOM 0 HZ PHE A 4 -8.369 11.648 3.896 1.00 8.90 H new ATOM 76 N VAL A 5 -1.487 6.959 2.518 1.00 4.44 N ATOM 77 CA VAL A 5 -0.370 6.200 2.987 1.00 3.87 C ATOM 78 C VAL A 5 0.652 7.065 3.641 1.00 4.93 C ATOM 79 O VAL A 5 0.945 8.116 3.072 1.00 6.84 O ATOM 80 CB VAL A 5 0.219 5.385 1.875 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.235 4.395 2.468 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.883 4.539 1.215 1.00 9.13 C ATOM 0 H VAL A 5 -1.278 7.592 1.746 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.730 5.512 3.752 1.00 3.87 H new ATOM 0 HB VAL A 5 0.683 6.057 1.153 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.670 3.797 1.667 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.024 4.946 2.979 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.732 3.739 3.179 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.453 3.947 0.407 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.324 3.873 1.957 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.654 5.196 0.813 1.00 9.13 H new ATOM 92 N LYS A 6 1.293 6.749 4.780 1.00 6.04 N ATOM 93 CA LYS A 6 2.503 7.342 5.259 1.00 6.12 C ATOM 94 C LYS A 6 3.656 6.447 4.960 1.00 6.57 C ATOM 95 O LYS A 6 3.692 5.292 5.383 1.00 5.76 O ATOM 96 CB LYS A 6 2.344 7.693 6.748 1.00 7.45 C ATOM 97 CG LYS A 6 3.473 8.440 7.461 1.00 11.12 C ATOM 98 CD LYS A 6 3.131 9.016 8.836 1.00 14.54 C ATOM 99 CE LYS A 6 2.143 8.184 9.656 1.00 18.84 C ATOM 100 NZ LYS A 6 2.041 8.698 11.041 1.00 20.55 N ATOM 0 H LYS A 6 0.940 6.028 5.410 1.00 6.04 H new ATOM 0 HA LYS A 6 2.712 8.280 4.744 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.439 8.291 6.850 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.173 6.762 7.289 1.00 7.45 H new ATOM 0 HG2 LYS A 6 4.318 7.760 7.574 1.00 11.12 H new ATOM 0 HG3 LYS A 6 3.804 9.256 6.819 1.00 11.12 H new ATOM 0 HD2 LYS A 6 4.053 9.126 9.407 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.718 10.016 8.702 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.162 8.207 9.182 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.465 7.143 9.673 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.365 8.118 11.578 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.974 8.654 11.497 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.712 9.684 11.022 1.00 20.55 H new ATOM 114 N THR A 7 4.504 7.027 4.093 1.00 7.41 N ATOM 115 CA THR A 7 5.599 6.402 3.417 1.00 7.48 C ATOM 116 C THR A 7 6.747 5.967 4.262 1.00 8.75 C ATOM 117 O THR A 7 6.609 5.888 5.481 1.00 8.58 O ATOM 118 CB THR A 7 6.034 7.265 2.270 1.00 9.61 C ATOM 119 OG1 THR A 7 6.791 8.420 2.602 1.00 11.78 O ATOM 120 CG2 THR A 7 4.856 7.749 1.408 1.00 9.17 C ATOM 0 H THR A 7 4.416 8.013 3.845 1.00 7.41 H new ATOM 0 HA THR A 7 5.210 5.451 3.054 1.00 7.48 H new ATOM 0 HB THR A 7 6.683 6.579 1.726 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.022 8.906 1.783 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.231 8.369 0.594 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.329 6.888 0.996 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.171 8.333 2.023 1.00 9.17 H new ATOM 128 N LEU A 8 7.917 5.665 3.671 1.00 9.84 N ATOM 129 CA LEU A 8 9.168 5.219 4.201 1.00 14.15 C ATOM 130 C LEU A 8 9.736 6.248 5.116 1.00 17.37 C ATOM 131 O LEU A 8 10.126 6.001 6.256 1.00 17.01 O ATOM 132 CB LEU A 8 10.176 4.827 3.108 1.00 16.63 C ATOM 133 CG LEU A 8 9.777 3.686 2.157 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.855 3.412 1.095 1.00 18.59 C ATOM 135 CD2 LEU A 8 9.441 2.331 2.803 1.00 19.31 C ATOM 0 H LEU A 8 7.988 5.750 2.657 1.00 9.84 H new ATOM 0 HA LEU A 8 8.971 4.310 4.769 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.381 5.712 2.506 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.111 4.549 3.595 1.00 16.63 H new ATOM 0 HG LEU A 8 8.857 4.079 1.726 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.529 2.599 0.447 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.014 4.310 0.498 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.787 3.133 1.586 1.00 18.59 H new ATOM 0 HD21 LEU A 8 9.176 1.613 2.026 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.308 1.966 3.354 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.601 2.452 3.487 1.00 19.31 H new ATOM 147 N THR A 9 9.923 7.480 4.610 1.00 18.33 N ATOM 148 CA THR A 9 10.517 8.589 5.291 1.00 19.24 C ATOM 149 C THR A 9 9.575 9.199 6.272 1.00 19.48 C ATOM 150 O THR A 9 9.896 9.629 7.379 1.00 23.14 O ATOM 151 CB THR A 9 11.073 9.624 4.359 1.00 18.97 C ATOM 152 OG1 THR A 9 10.075 9.930 3.397 1.00 20.24 O ATOM 153 CG2 THR A 9 12.141 8.927 3.500 1.00 19.70 C ATOM 0 H THR A 9 9.639 7.717 3.659 1.00 18.33 H new ATOM 0 HA THR A 9 11.365 8.183 5.842 1.00 19.24 H new ATOM 0 HB THR A 9 11.425 10.484 4.929 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.416 10.607 2.776 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.574 9.646 2.804 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.924 8.529 4.145 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.683 8.111 2.941 1.00 19.70 H new ATOM 161 N GLY A 10 8.302 9.334 5.861 1.00 19.43 N ATOM 162 CA GLY A 10 7.230 9.981 6.552 1.00 18.74 C ATOM 163 C GLY A 10 6.636 11.137 5.823 1.00 17.62 C ATOM 164 O GLY A 10 6.780 12.278 6.259 1.00 19.74 O ATOM 0 H GLY A 10 7.997 8.956 4.964 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.446 9.249 6.748 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.594 10.326 7.520 1.00 18.74 H new ATOM 168 N LYS A 11 5.869 10.868 4.751 1.00 13.56 N ATOM 169 CA LYS A 11 5.078 11.838 4.059 1.00 11.91 C ATOM 170 C LYS A 11 3.739 11.241 3.796 1.00 10.18 C ATOM 171 O LYS A 11 3.677 10.100 3.340 1.00 9.10 O ATOM 172 CB LYS A 11 5.670 11.972 2.646 1.00 13.43 C ATOM 173 CG LYS A 11 5.109 13.191 1.911 1.00 16.69 C ATOM 174 CD LYS A 11 5.532 13.205 0.440 1.00 17.92 C ATOM 175 CE LYS A 11 5.146 14.435 -0.384 1.00 20.81 C ATOM 176 NZ LYS A 11 5.683 14.445 -1.763 1.00 21.93 N ATOM 0 H LYS A 11 5.797 9.933 4.349 1.00 13.56 H new ATOM 0 HA LYS A 11 5.041 12.765 4.631 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.755 12.054 2.712 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.453 11.070 2.073 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.021 13.188 1.977 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.456 14.102 2.399 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.616 13.096 0.399 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.105 12.326 -0.043 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.059 14.498 -0.431 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.495 15.328 0.135 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.015 14.934 -2.392 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.597 14.941 -1.776 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.815 13.467 -2.091 1.00 21.93 H new ATOM 190 N THR A 12 2.594 11.823 4.197 1.00 9.63 N ATOM 191 CA THR A 12 1.322 11.220 3.946 1.00 9.85 C ATOM 192 C THR A 12 0.763 11.619 2.624 1.00 11.66 C ATOM 193 O THR A 12 0.404 12.752 2.310 1.00 12.33 O ATOM 194 CB THR A 12 0.428 11.508 5.116 1.00 10.85 C ATOM 195 OG1 THR A 12 1.049 10.991 6.284 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.832 10.633 5.005 1.00 9.63 C ATOM 0 H THR A 12 2.550 12.712 4.695 1.00 9.63 H new ATOM 0 HA THR A 12 1.422 10.138 3.863 1.00 9.85 H new ATOM 0 HB THR A 12 0.224 12.578 5.144 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.482 11.170 7.063 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.490 10.834 5.851 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.354 10.863 4.076 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.546 9.581 5.009 1.00 9.63 H new ATOM 204 N ILE A 13 0.547 10.661 1.705 1.00 10.42 N ATOM 205 CA ILE A 13 0.137 10.845 0.348 1.00 11.84 C ATOM 206 C ILE A 13 -1.248 10.324 0.171 1.00 10.55 C ATOM 207 O ILE A 13 -1.654 9.348 0.800 1.00 11.92 O ATOM 208 CB ILE A 13 1.062 10.192 -0.636 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.107 8.663 -0.472 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.466 10.808 -0.525 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.819 7.867 -1.565 1.00 16.46 C ATOM 0 H ILE A 13 0.670 9.674 1.933 1.00 10.42 H new ATOM 0 HA ILE A 13 0.167 11.915 0.144 1.00 11.84 H new ATOM 0 HB ILE A 13 0.672 10.381 -1.636 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.590 8.439 0.479 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.082 8.300 -0.402 1.00 14.87 H new ATOM 0 HG21 ILE A 13 3.132 10.328 -1.243 1.00 17.08 H new ATOM 0 HG22 ILE A 13 2.413 11.876 -0.737 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.851 10.657 0.484 1.00 17.08 H new ATOM 0 HD11 ILE A 13 1.778 6.804 -1.327 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.328 8.044 -2.522 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.860 8.185 -1.627 1.00 16.46 H new ATOM 223 N THR A 14 -1.979 10.983 -0.746 1.00 9.39 N ATOM 224 CA THR A 14 -3.343 10.612 -0.965 1.00 9.63 C ATOM 225 C THR A 14 -3.362 9.724 -2.161 1.00 11.20 C ATOM 226 O THR A 14 -2.640 9.967 -3.126 1.00 11.63 O ATOM 227 CB THR A 14 -4.157 11.854 -1.180 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.830 12.744 -0.123 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.644 11.543 -1.420 1.00 11.66 C ATOM 0 H THR A 14 -1.638 11.753 -1.322 1.00 9.39 H new ATOM 0 HA THR A 14 -3.771 10.084 -0.113 1.00 9.63 H new ATOM 0 HB THR A 14 -3.910 12.366 -2.110 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.340 13.574 -0.225 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.191 12.474 -1.570 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.746 10.915 -2.305 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.050 11.019 -0.555 1.00 11.66 H new ATOM 237 N LEU A 15 -4.128 8.619 -2.163 1.00 8.29 N ATOM 238 CA LEU A 15 -4.284 7.670 -3.222 1.00 9.03 C ATOM 239 C LEU A 15 -5.742 7.575 -3.517 1.00 8.59 C ATOM 240 O LEU A 15 -6.635 7.797 -2.701 1.00 7.79 O ATOM 241 CB LEU A 15 -3.817 6.243 -2.888 1.00 11.08 C ATOM 242 CG LEU A 15 -2.352 6.120 -2.435 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.116 4.634 -2.118 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.432 6.671 -3.537 1.00 15.88 C ATOM 0 H LEU A 15 -4.689 8.368 -1.348 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.669 8.027 -4.048 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.458 5.843 -2.102 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.962 5.616 -3.768 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.130 6.705 -1.543 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.086 4.491 -1.790 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.796 4.318 -1.327 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.298 4.038 -3.012 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.393 6.586 -3.220 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.580 6.100 -4.454 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.671 7.719 -3.720 1.00 15.88 H new ATOM 256 N GLU A 16 -6.036 7.091 -4.737 1.00 11.04 N ATOM 257 CA GLU A 16 -7.398 6.833 -5.085 1.00 11.50 C ATOM 258 C GLU A 16 -7.445 5.394 -5.471 1.00 10.13 C ATOM 259 O GLU A 16 -6.645 5.008 -6.322 1.00 9.83 O ATOM 260 CB GLU A 16 -7.906 7.842 -6.129 1.00 17.22 C ATOM 261 CG GLU A 16 -9.387 7.705 -6.485 1.00 23.33 C ATOM 262 CD GLU A 16 -9.737 8.606 -7.661 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.069 8.502 -8.725 1.00 28.90 O ATOM 264 OE2 GLU A 16 -10.800 9.278 -7.598 1.00 28.86 O ATOM 0 H GLU A 16 -5.352 6.883 -5.464 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.098 6.986 -4.263 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.728 8.851 -5.756 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.316 7.730 -7.039 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.613 6.668 -6.734 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.000 7.967 -5.623 1.00 23.33 H new ATOM 271 N VAL A 17 -8.318 4.537 -4.911 1.00 8.99 N ATOM 272 CA VAL A 17 -8.286 3.135 -5.190 1.00 8.85 C ATOM 273 C VAL A 17 -9.723 2.759 -5.318 1.00 8.04 C ATOM 274 O VAL A 17 -10.614 3.429 -4.799 1.00 8.99 O ATOM 275 CB VAL A 17 -7.503 2.424 -4.127 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.006 2.746 -4.273 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.892 2.731 -2.671 1.00 10.54 C ATOM 0 H VAL A 17 -9.051 4.818 -4.260 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.767 2.851 -6.105 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.739 1.373 -4.297 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.445 2.226 -3.497 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.658 2.420 -5.253 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.853 3.821 -4.172 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.256 2.158 -1.996 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.762 3.796 -2.476 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.934 2.457 -2.507 1.00 10.54 H new ATOM 287 N GLU A 18 -9.947 1.526 -5.806 1.00 7.29 N ATOM 288 CA GLU A 18 -11.192 0.825 -5.743 1.00 7.08 C ATOM 289 C GLU A 18 -11.041 -0.292 -4.768 1.00 6.45 C ATOM 290 O GLU A 18 -9.908 -0.729 -4.574 1.00 5.28 O ATOM 291 CB GLU A 18 -11.646 0.291 -7.113 1.00 10.28 C ATOM 292 CG GLU A 18 -12.144 1.291 -8.158 1.00 12.65 C ATOM 293 CD GLU A 18 -13.437 1.954 -7.704 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.489 1.260 -7.688 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.499 3.197 -7.506 1.00 18.17 O ATOM 0 H GLU A 18 -9.216 0.988 -6.271 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.968 1.520 -5.422 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.810 -0.256 -7.549 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.443 -0.432 -6.939 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.382 2.051 -8.331 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.306 0.780 -9.107 1.00 12.65 H new ATOM 302 N PRO A 19 -12.100 -0.784 -4.198 1.00 7.24 N ATOM 303 CA PRO A 19 -11.900 -1.901 -3.321 1.00 7.07 C ATOM 304 C PRO A 19 -11.543 -3.167 -4.020 1.00 6.65 C ATOM 305 O PRO A 19 -11.061 -4.091 -3.367 1.00 6.37 O ATOM 306 CB PRO A 19 -13.213 -2.047 -2.554 1.00 7.61 C ATOM 307 CG PRO A 19 -14.305 -1.422 -3.436 1.00 8.16 C ATOM 308 CD PRO A 19 -13.473 -0.312 -4.097 1.00 7.49 C ATOM 0 HA PRO A 19 -11.046 -1.714 -2.670 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.430 -3.096 -2.353 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.157 -1.542 -1.590 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.717 -2.126 -4.159 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.142 -1.033 -2.857 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.869 -0.075 -5.085 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.520 0.603 -3.507 1.00 7.49 H new ATOM 316 N SER A 20 -11.747 -3.278 -5.345 1.00 6.80 N ATOM 317 CA SER A 20 -11.438 -4.435 -6.126 1.00 6.28 C ATOM 318 C SER A 20 -9.955 -4.503 -6.256 1.00 8.45 C ATOM 319 O SER A 20 -9.382 -5.527 -6.628 1.00 7.26 O ATOM 320 CB SER A 20 -11.973 -4.380 -7.566 1.00 8.57 C ATOM 321 OG SER A 20 -13.387 -4.243 -7.567 1.00 11.13 O ATOM 0 H SER A 20 -12.148 -2.522 -5.899 1.00 6.80 H new ATOM 0 HA SER A 20 -11.896 -5.284 -5.619 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.520 -3.542 -8.097 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.689 -5.287 -8.100 1.00 8.57 H new ATOM 0 HG SER A 20 -13.712 -4.208 -8.491 1.00 11.13 H new ATOM 327 N ASP A 21 -9.208 -3.424 -5.962 1.00 7.50 N ATOM 328 CA ASP A 21 -7.812 -3.433 -6.273 1.00 7.70 C ATOM 329 C ASP A 21 -6.954 -4.222 -5.345 1.00 7.08 C ATOM 330 O ASP A 21 -7.193 -4.388 -4.150 1.00 8.11 O ATOM 331 CB ASP A 21 -7.391 -1.954 -6.249 1.00 11.00 C ATOM 332 CG ASP A 21 -7.749 -1.168 -7.502 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.245 -1.534 -8.597 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.461 -0.136 -7.382 1.00 18.03 O ATOM 0 H ASP A 21 -9.555 -2.571 -5.523 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.670 -3.926 -7.235 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.857 -1.472 -5.389 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.313 -1.900 -6.099 1.00 11.00 H new ATOM 339 N THR A 22 -5.947 -4.925 -5.892 1.00 5.37 N ATOM 340 CA THR A 22 -4.932 -5.568 -5.116 1.00 6.01 C ATOM 341 C THR A 22 -3.893 -4.788 -4.387 1.00 8.01 C ATOM 342 O THR A 22 -3.747 -3.591 -4.629 1.00 8.11 O ATOM 343 CB THR A 22 -4.175 -6.440 -6.074 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.928 -5.844 -7.339 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.896 -7.748 -6.440 1.00 9.65 C ATOM 0 H THR A 22 -5.835 -5.050 -6.898 1.00 5.37 H new ATOM 0 HA THR A 22 -5.506 -6.025 -4.310 1.00 6.01 H new ATOM 0 HB THR A 22 -3.258 -6.612 -5.511 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.431 -6.471 -7.905 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.282 -8.320 -7.136 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.064 -8.336 -5.537 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.854 -7.517 -6.906 1.00 9.65 H new ATOM 353 N ILE A 23 -3.103 -5.403 -3.489 1.00 8.32 N ATOM 354 CA ILE A 23 -2.007 -4.754 -2.839 1.00 9.92 C ATOM 355 C ILE A 23 -0.964 -4.322 -3.811 1.00 10.01 C ATOM 356 O ILE A 23 -0.400 -3.232 -3.718 1.00 8.71 O ATOM 357 CB ILE A 23 -1.486 -5.387 -1.583 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.657 -5.947 -0.757 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.524 -4.509 -0.765 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.822 -5.023 -0.406 1.00 12.30 C ATOM 0 H ILE A 23 -3.229 -6.375 -3.208 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.442 -3.846 -2.421 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.849 -6.217 -1.888 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.065 -6.800 -1.300 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.247 -6.330 0.178 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.202 -5.052 0.123 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.346 -4.258 -1.373 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.033 -3.593 -0.465 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.560 -5.574 0.177 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.454 -4.179 0.178 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.284 -4.656 -1.322 1.00 12.30 H new ATOM 372 N GLU A 24 -0.710 -5.202 -4.795 1.00 9.54 N ATOM 373 CA GLU A 24 0.060 -4.909 -5.964 1.00 11.81 C ATOM 374 C GLU A 24 -0.326 -3.687 -6.725 1.00 11.14 C ATOM 375 O GLU A 24 0.538 -2.951 -7.198 1.00 10.62 O ATOM 376 CB GLU A 24 0.064 -6.131 -6.898 1.00 19.24 C ATOM 377 CG GLU A 24 0.889 -5.942 -8.173 1.00 27.76 C ATOM 378 CD GLU A 24 1.302 -7.245 -8.843 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.338 -8.001 -9.138 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.481 -7.506 -9.202 1.00 36.51 O ATOM 0 H GLU A 24 -1.057 -6.161 -4.775 1.00 9.54 H new ATOM 0 HA GLU A 24 1.058 -4.684 -5.587 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.452 -6.991 -6.352 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.964 -6.366 -7.175 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.312 -5.348 -8.882 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.785 -5.370 -7.932 1.00 27.76 H new ATOM 387 N ASN A 25 -1.622 -3.327 -6.730 1.00 9.43 N ATOM 388 CA ASN A 25 -2.092 -2.137 -7.368 1.00 10.96 C ATOM 389 C ASN A 25 -1.893 -0.946 -6.495 1.00 9.68 C ATOM 390 O ASN A 25 -1.449 0.094 -6.979 1.00 9.33 O ATOM 391 CB ASN A 25 -3.541 -2.175 -7.883 1.00 16.78 C ATOM 392 CG ASN A 25 -3.799 -3.234 -8.945 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.879 -3.897 -9.420 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.058 -3.299 -9.455 1.00 24.70 N ATOM 0 H ASN A 25 -2.358 -3.873 -6.282 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.476 -2.063 -8.264 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.210 -2.351 -7.040 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.795 -1.197 -8.292 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.256 -3.908 -10.249 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.805 -2.739 -9.043 1.00 24.70 H new ATOM 401 N VAL A 26 -1.919 -1.130 -5.163 1.00 6.52 N ATOM 402 CA VAL A 26 -1.637 -0.116 -4.194 1.00 5.53 C ATOM 403 C VAL A 26 -0.233 0.355 -4.360 1.00 4.42 C ATOM 404 O VAL A 26 0.042 1.508 -4.689 1.00 3.40 O ATOM 405 CB VAL A 26 -1.865 -0.354 -2.731 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.858 1.005 -2.012 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.296 -0.911 -2.646 1.00 8.12 C ATOM 0 H VAL A 26 -2.148 -2.030 -4.741 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.415 0.607 -4.439 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.116 -1.013 -2.293 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.023 0.853 -0.945 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.895 1.493 -2.165 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.651 1.634 -2.415 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.546 -1.114 -1.605 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.996 -0.180 -3.051 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.362 -1.834 -3.222 1.00 8.12 H new ATOM 417 N LYS A 27 0.694 -0.619 -4.330 1.00 2.64 N ATOM 418 CA LYS A 27 2.091 -0.398 -4.540 1.00 4.14 C ATOM 419 C LYS A 27 2.483 0.261 -5.818 1.00 5.58 C ATOM 420 O LYS A 27 3.351 1.127 -5.911 1.00 4.11 O ATOM 421 CB LYS A 27 2.791 -1.764 -4.445 1.00 3.97 C ATOM 422 CG LYS A 27 2.727 -2.337 -3.028 1.00 7.45 C ATOM 423 CD LYS A 27 3.139 -3.809 -2.957 1.00 9.02 C ATOM 424 CE LYS A 27 4.576 -4.090 -3.402 1.00 12.90 C ATOM 425 NZ LYS A 27 4.613 -5.456 -3.970 1.00 15.47 N ATOM 0 H LYS A 27 0.462 -1.596 -4.153 1.00 2.64 H new ATOM 0 HA LYS A 27 2.397 0.313 -3.772 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.324 -2.461 -5.141 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.833 -1.661 -4.749 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.376 -1.752 -2.376 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.712 -2.231 -2.645 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.015 -4.158 -1.932 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.459 -4.393 -3.577 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.896 -3.359 -4.144 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.261 -4.008 -2.558 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.548 -5.878 -3.800 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.882 -6.040 -3.517 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.435 -5.411 -4.994 1.00 15.47 H new ATOM 439 N ALA A 28 1.741 -0.122 -6.872 1.00 6.61 N ATOM 440 CA ALA A 28 1.834 0.417 -8.194 1.00 7.74 C ATOM 441 C ALA A 28 1.477 1.853 -8.361 1.00 9.17 C ATOM 442 O ALA A 28 2.183 2.593 -9.044 1.00 11.45 O ATOM 443 CB ALA A 28 1.006 -0.413 -9.189 1.00 7.68 C ATOM 0 H ALA A 28 1.033 -0.852 -6.796 1.00 6.61 H new ATOM 0 HA ALA A 28 2.902 0.356 -8.403 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.095 0.019 -10.186 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.376 -1.438 -9.204 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.040 -0.409 -8.884 1.00 7.68 H new ATOM 449 N LYS A 29 0.470 2.270 -7.572 1.00 8.96 N ATOM 450 CA LYS A 29 0.053 3.618 -7.344 1.00 7.90 C ATOM 451 C LYS A 29 0.950 4.475 -6.519 1.00 6.92 C ATOM 452 O LYS A 29 0.932 5.696 -6.665 1.00 6.87 O ATOM 453 CB LYS A 29 -1.415 3.570 -6.887 1.00 10.28 C ATOM 454 CG LYS A 29 -2.338 3.287 -8.074 1.00 14.94 C ATOM 455 CD LYS A 29 -3.770 3.734 -7.772 1.00 19.69 C ATOM 456 CE LYS A 29 -4.536 3.540 -9.082 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.947 3.951 -8.909 1.00 24.98 N ATOM 0 H LYS A 29 -0.100 1.604 -7.050 1.00 8.96 H new ATOM 0 HA LYS A 29 0.135 4.161 -8.285 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.541 2.797 -6.129 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.689 4.518 -6.424 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.969 3.807 -8.958 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.326 2.221 -8.303 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.207 3.140 -6.969 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.798 4.775 -7.450 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.072 4.127 -9.874 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.488 2.495 -9.390 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.569 3.133 -9.068 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.088 4.311 -7.943 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.177 4.699 -9.594 1.00 24.98 H new ATOM 471 N ILE A 30 1.711 3.875 -5.586 1.00 4.57 N ATOM 472 CA ILE A 30 2.732 4.500 -4.803 1.00 5.58 C ATOM 473 C ILE A 30 3.880 4.729 -5.724 1.00 7.26 C ATOM 474 O ILE A 30 4.457 5.815 -5.763 1.00 9.46 O ATOM 475 CB ILE A 30 3.005 3.905 -3.453 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.737 3.736 -2.600 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.053 4.730 -2.686 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.978 2.942 -1.317 1.00 2.00 C ATOM 0 H ILE A 30 1.605 2.885 -5.364 1.00 4.57 H new ATOM 0 HA ILE A 30 2.393 5.465 -4.426 1.00 5.58 H new ATOM 0 HB ILE A 30 3.400 2.906 -3.639 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.346 4.720 -2.343 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.972 3.234 -3.192 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.231 4.276 -1.711 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.984 4.752 -3.252 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.687 5.748 -2.551 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.045 2.858 -0.760 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.341 1.946 -1.569 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.720 3.455 -0.706 1.00 2.00 H new ATOM 490 N GLN A 31 4.203 3.729 -6.563 1.00 7.06 N ATOM 491 CA GLN A 31 5.268 3.842 -7.511 1.00 8.67 C ATOM 492 C GLN A 31 5.071 4.807 -8.628 1.00 10.90 C ATOM 493 O GLN A 31 6.024 5.381 -9.154 1.00 9.63 O ATOM 494 CB GLN A 31 5.429 2.489 -8.225 1.00 9.12 C ATOM 495 CG GLN A 31 6.538 2.384 -9.274 1.00 10.76 C ATOM 496 CD GLN A 31 6.529 0.994 -9.894 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.822 0.126 -9.383 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.234 0.915 -11.054 1.00 14.76 N ATOM 0 H GLN A 31 3.720 2.831 -6.584 1.00 7.06 H new ATOM 0 HA GLN A 31 6.111 4.181 -6.909 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.606 1.725 -7.468 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.482 2.246 -8.708 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.393 3.138 -10.047 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.506 2.581 -8.814 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.786 1.712 -11.371 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.211 0.059 -11.608 1.00 14.76 H new ATOM 507 N ASP A 32 3.778 5.016 -8.934 1.00 10.93 N ATOM 508 CA ASP A 32 3.349 6.058 -9.814 1.00 14.01 C ATOM 509 C ASP A 32 3.480 7.429 -9.244 1.00 14.04 C ATOM 510 O ASP A 32 4.153 8.271 -9.835 1.00 13.39 O ATOM 511 CB ASP A 32 1.912 5.818 -10.308 1.00 18.01 C ATOM 512 CG ASP A 32 1.612 6.656 -11.543 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.169 7.830 -11.429 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.761 6.054 -12.639 1.00 25.17 O ATOM 0 H ASP A 32 3.015 4.450 -8.563 1.00 10.93 H new ATOM 0 HA ASP A 32 4.033 6.014 -10.662 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.775 4.762 -10.539 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.205 6.065 -9.516 1.00 18.01 H new ATOM 519 N LYS A 33 2.934 7.622 -8.030 1.00 14.22 N ATOM 520 CA LYS A 33 2.863 8.777 -7.190 1.00 14.00 C ATOM 521 C LYS A 33 4.167 9.282 -6.677 1.00 12.37 C ATOM 522 O LYS A 33 4.573 10.373 -7.076 1.00 12.17 O ATOM 523 CB LYS A 33 2.029 8.606 -5.909 1.00 18.62 C ATOM 524 CG LYS A 33 1.627 9.856 -5.124 1.00 24.00 C ATOM 525 CD LYS A 33 0.466 10.639 -5.740 1.00 27.61 C ATOM 526 CE LYS A 33 0.036 11.752 -4.783 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.189 12.470 -5.200 1.00 30.06 N ATOM 0 H LYS A 33 2.470 6.838 -7.572 1.00 14.22 H new ATOM 0 HA LYS A 33 2.405 9.470 -7.895 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.115 8.076 -6.177 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.588 7.957 -5.235 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.355 9.562 -4.110 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.492 10.514 -5.044 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.768 11.064 -6.697 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.372 9.971 -5.938 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.126 11.323 -3.794 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.851 12.470 -4.689 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.414 13.207 -4.502 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.034 12.910 -6.130 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.981 11.799 -5.262 1.00 30.06 H new ATOM 541 N GLU A 34 4.866 8.515 -5.821 1.00 10.11 N ATOM 542 CA GLU A 34 6.044 9.021 -5.187 1.00 10.07 C ATOM 543 C GLU A 34 7.331 8.675 -5.854 1.00 9.32 C ATOM 544 O GLU A 34 8.322 9.400 -5.787 1.00 11.61 O ATOM 545 CB GLU A 34 6.150 8.628 -3.704 1.00 14.77 C ATOM 546 CG GLU A 34 5.497 9.625 -2.744 1.00 18.75 C ATOM 547 CD GLU A 34 6.250 10.933 -2.547 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.300 10.842 -1.858 1.00 21.95 O ATOM 549 OE2 GLU A 34 5.826 12.020 -3.024 1.00 25.19 O ATOM 0 H GLU A 34 4.620 7.557 -5.570 1.00 10.11 H new ATOM 0 HA GLU A 34 5.905 10.098 -5.281 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.688 7.650 -3.565 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.203 8.524 -3.441 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.496 9.854 -3.110 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.379 9.144 -1.773 1.00 18.75 H new ATOM 556 N GLY A 35 7.348 7.554 -6.597 1.00 7.22 N ATOM 557 CA GLY A 35 8.539 7.121 -7.261 1.00 6.29 C ATOM 558 C GLY A 35 9.104 5.829 -6.781 1.00 6.93 C ATOM 559 O GLY A 35 9.724 5.105 -7.559 1.00 7.41 O ATOM 0 H GLY A 35 6.539 6.948 -6.738 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.329 7.033 -8.327 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.299 7.894 -7.149 1.00 6.29 H new ATOM 563 N ILE A 36 8.880 5.448 -5.510 1.00 5.86 N ATOM 564 CA ILE A 36 9.394 4.361 -4.736 1.00 6.07 C ATOM 565 C ILE A 36 9.194 3.088 -5.484 1.00 6.36 C ATOM 566 O ILE A 36 8.062 2.804 -5.873 1.00 6.18 O ATOM 567 CB ILE A 36 8.780 4.304 -3.369 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.683 5.672 -2.674 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.627 3.285 -2.588 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.505 5.768 -1.706 1.00 9.49 C ATOM 0 H ILE A 36 8.234 5.996 -4.942 1.00 5.86 H new ATOM 0 HA ILE A 36 10.461 4.517 -4.580 1.00 6.07 H new ATOM 0 HB ILE A 36 7.736 3.995 -3.425 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.609 5.864 -2.131 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.589 6.452 -3.430 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.237 3.189 -1.575 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.583 2.317 -3.087 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.661 3.626 -2.548 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.491 6.757 -1.247 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.574 5.606 -2.249 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.609 5.010 -0.930 1.00 9.49 H new ATOM 582 N PRO A 37 10.167 2.266 -5.746 1.00 8.65 N ATOM 583 CA PRO A 37 9.879 1.082 -6.502 1.00 9.18 C ATOM 584 C PRO A 37 8.965 0.111 -5.836 1.00 9.85 C ATOM 585 O PRO A 37 8.779 0.302 -4.636 1.00 8.51 O ATOM 586 CB PRO A 37 11.262 0.495 -6.775 1.00 11.42 C ATOM 587 CG PRO A 37 12.120 1.757 -6.955 1.00 9.27 C ATOM 588 CD PRO A 37 11.511 2.773 -5.976 1.00 8.33 C ATOM 0 HA PRO A 37 9.318 1.321 -7.406 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.613 -0.122 -5.948 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.269 -0.133 -7.666 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.168 1.562 -6.725 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.081 2.121 -7.982 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.082 2.828 -5.049 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.493 3.777 -6.400 1.00 8.33 H new ATOM 596 N PRO A 38 8.338 -0.872 -6.410 1.00 8.71 N ATOM 597 CA PRO A 38 7.431 -1.721 -5.694 1.00 9.08 C ATOM 598 C PRO A 38 8.094 -2.797 -4.905 1.00 9.28 C ATOM 599 O PRO A 38 7.494 -3.310 -3.962 1.00 6.50 O ATOM 600 CB PRO A 38 6.685 -2.461 -6.802 1.00 10.31 C ATOM 601 CG PRO A 38 7.488 -2.349 -8.107 1.00 10.81 C ATOM 602 CD PRO A 38 8.516 -1.248 -7.805 1.00 12.00 C ATOM 0 HA PRO A 38 6.847 -1.111 -5.004 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.551 -3.508 -6.531 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.690 -2.036 -6.935 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.973 -3.291 -8.362 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.850 -2.081 -8.949 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.530 -1.608 -7.981 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.365 -0.389 -8.459 1.00 12.00 H new ATOM 610 N ASP A 39 9.370 -3.155 -5.135 1.00 11.20 N ATOM 611 CA ASP A 39 10.006 -4.247 -4.466 1.00 14.96 C ATOM 612 C ASP A 39 10.554 -3.711 -3.188 1.00 13.99 C ATOM 613 O ASP A 39 11.055 -4.449 -2.341 1.00 13.75 O ATOM 614 CB ASP A 39 11.103 -4.828 -5.375 1.00 24.16 C ATOM 615 CG ASP A 39 12.102 -3.816 -5.915 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.662 -2.878 -6.632 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.323 -4.071 -5.735 1.00 35.55 O ATOM 0 H ASP A 39 9.974 -2.674 -5.802 1.00 11.20 H new ATOM 0 HA ASP A 39 9.313 -5.059 -4.247 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.648 -5.590 -4.818 1.00 24.16 H new ATOM 0 HB3 ASP A 39 10.626 -5.329 -6.218 1.00 24.16 H new ATOM 622 N GLN A 40 10.473 -2.392 -2.939 1.00 11.60 N ATOM 623 CA GLN A 40 10.791 -1.734 -1.710 1.00 10.76 C ATOM 624 C GLN A 40 9.629 -1.684 -0.779 1.00 8.01 C ATOM 625 O GLN A 40 9.843 -1.656 0.432 1.00 8.96 O ATOM 626 CB GLN A 40 11.294 -0.285 -1.827 1.00 11.14 C ATOM 627 CG GLN A 40 12.538 -0.302 -2.717 1.00 14.85 C ATOM 628 CD GLN A 40 13.142 1.093 -2.786 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.548 2.099 -2.402 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.295 1.186 -3.502 1.00 18.16 N ATOM 0 H GLN A 40 10.160 -1.735 -3.654 1.00 11.60 H new ATOM 0 HA GLN A 40 11.605 -2.355 -1.336 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.523 0.355 -2.257 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.532 0.119 -0.843 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.270 -1.006 -2.321 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.276 -0.644 -3.718 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.773 0.340 -3.811 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.682 2.102 -3.729 1.00 18.16 H new ATOM 639 N GLN A 41 8.380 -1.677 -1.278 1.00 6.52 N ATOM 640 CA GLN A 41 7.261 -1.318 -0.463 1.00 3.87 C ATOM 641 C GLN A 41 6.663 -2.462 0.282 1.00 4.79 C ATOM 642 O GLN A 41 6.193 -3.423 -0.324 1.00 6.34 O ATOM 643 CB GLN A 41 6.222 -0.670 -1.393 1.00 4.20 C ATOM 644 CG GLN A 41 6.717 0.561 -2.155 1.00 3.20 C ATOM 645 CD GLN A 41 5.609 1.036 -3.085 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.449 0.860 -2.716 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.931 1.646 -4.257 1.00 7.13 N ATOM 0 H GLN A 41 8.145 -1.919 -2.241 1.00 6.52 H new ATOM 0 HA GLN A 41 7.600 -0.631 0.313 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.887 -1.415 -2.114 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.352 -0.387 -0.800 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.991 1.353 -1.458 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.612 0.317 -2.727 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.910 1.767 -4.517 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.194 1.982 -4.876 1.00 7.13 H new ATOM 656 N ARG A 42 6.566 -2.405 1.622 1.00 5.73 N ATOM 657 CA ARG A 42 5.712 -3.190 2.458 1.00 6.97 C ATOM 658 C ARG A 42 4.660 -2.429 3.190 1.00 7.15 C ATOM 659 O ARG A 42 4.984 -1.469 3.887 1.00 7.33 O ATOM 660 CB ARG A 42 6.627 -3.931 3.447 1.00 13.23 C ATOM 661 CG ARG A 42 5.852 -4.628 4.568 1.00 21.27 C ATOM 662 CD ARG A 42 6.573 -5.683 5.408 1.00 26.14 C ATOM 663 NE ARG A 42 6.689 -6.946 4.625 1.00 32.26 N ATOM 664 CZ ARG A 42 7.310 -8.076 5.072 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.763 -8.177 6.356 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.460 -9.179 4.281 1.00 36.39 N ATOM 0 H ARG A 42 7.134 -1.754 2.165 1.00 5.73 H new ATOM 0 HA ARG A 42 5.144 -3.864 1.817 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.216 -4.671 2.905 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.330 -3.222 3.885 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.486 -3.857 5.247 1.00 21.27 H new ATOM 0 HG3 ARG A 42 4.977 -5.101 4.122 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.563 -5.325 5.690 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.025 -5.864 6.332 1.00 26.14 H new ATOM 0 HE ARG A 42 6.276 -6.967 3.692 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.640 -7.398 7.003 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.224 -9.031 6.668 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.103 -9.174 3.326 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.929 -10.008 4.646 1.00 36.39 H new ATOM 680 N LEU A 43 3.391 -2.747 2.877 1.00 4.65 N ATOM 681 CA LEU A 43 2.248 -1.993 3.290 1.00 3.51 C ATOM 682 C LEU A 43 1.629 -2.647 4.477 1.00 5.56 C ATOM 683 O LEU A 43 1.144 -3.777 4.455 1.00 4.19 O ATOM 684 CB LEU A 43 1.201 -1.942 2.164 1.00 3.74 C ATOM 685 CG LEU A 43 0.076 -0.908 2.335 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.654 0.428 2.829 1.00 6.41 C ATOM 687 CD2 LEU A 43 -0.684 -0.846 0.999 1.00 9.55 C ATOM 0 H LEU A 43 3.152 -3.563 2.313 1.00 4.65 H new ATOM 0 HA LEU A 43 2.570 -0.980 3.533 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.716 -1.737 1.225 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.749 -2.929 2.071 1.00 3.74 H new ATOM 0 HG LEU A 43 -0.643 -1.185 3.106 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.152 1.152 2.946 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.149 0.278 3.788 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.376 0.803 2.103 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -1.495 -0.122 1.075 1.00 9.55 H new ATOM 0 HD22 LEU A 43 -0.001 -0.544 0.205 1.00 9.55 H new ATOM 0 HD23 LEU A 43 -1.096 -1.829 0.769 1.00 9.55 H new ATOM 699 N ILE A 44 1.648 -2.041 5.677 1.00 4.58 N ATOM 700 CA ILE A 44 1.019 -2.523 6.868 1.00 5.55 C ATOM 701 C ILE A 44 -0.256 -1.769 7.032 1.00 5.46 C ATOM 702 O ILE A 44 -0.355 -0.571 6.770 1.00 6.04 O ATOM 703 CB ILE A 44 1.984 -2.252 7.983 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.448 -2.674 7.770 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.459 -2.915 9.268 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.705 -4.177 7.672 1.00 13.90 C ATOM 0 H ILE A 44 2.134 -1.157 5.825 1.00 4.58 H new ATOM 0 HA ILE A 44 0.782 -3.587 6.846 1.00 5.55 H new ATOM 0 HB ILE A 44 2.025 -1.164 8.040 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.812 -2.203 6.857 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.043 -2.277 8.592 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.154 -2.724 10.086 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.482 -2.501 9.518 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.369 -3.990 9.112 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.770 -4.355 7.523 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.382 -4.662 8.593 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.147 -4.587 6.830 1.00 13.90 H new ATOM 718 N PHE A 45 -1.296 -2.460 7.533 1.00 6.75 N ATOM 719 CA PHE A 45 -2.543 -1.910 7.966 1.00 4.70 C ATOM 720 C PHE A 45 -2.465 -1.343 9.342 1.00 6.34 C ATOM 721 O PHE A 45 -2.126 -0.170 9.485 1.00 5.45 O ATOM 722 CB PHE A 45 -3.711 -2.903 7.836 1.00 5.51 C ATOM 723 CG PHE A 45 -5.088 -2.402 8.108 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.420 -1.068 8.138 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.140 -3.284 8.028 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.711 -0.616 8.277 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.444 -2.880 8.193 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.725 -1.542 8.339 1.00 6.84 C ATOM 0 H PHE A 45 -1.262 -3.474 7.643 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.753 -1.085 7.285 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.696 -3.306 6.823 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.519 -3.735 8.513 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.628 -0.340 8.048 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.936 -4.326 7.830 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.923 0.441 8.336 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.241 -3.608 8.208 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.742 -1.219 8.502 1.00 6.84 H new ATOM 738 N ALA A 46 -2.767 -2.088 10.421 1.00 6.53 N ATOM 739 CA ALA A 46 -2.347 -1.707 11.734 1.00 7.15 C ATOM 740 C ALA A 46 -1.186 -2.545 12.148 1.00 9.00 C ATOM 741 O ALA A 46 -0.113 -2.080 12.526 1.00 11.15 O ATOM 742 CB ALA A 46 -3.524 -1.788 12.720 1.00 8.99 C ATOM 0 H ALA A 46 -3.303 -2.955 10.384 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.017 -0.668 11.733 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.187 -1.495 13.714 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.319 -1.117 12.394 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.902 -2.810 12.752 1.00 8.99 H new ATOM 748 N GLY A 47 -1.317 -3.873 11.981 1.00 9.35 N ATOM 749 CA GLY A 47 -0.285 -4.772 12.396 1.00 11.68 C ATOM 750 C GLY A 47 -0.184 -6.039 11.619 1.00 11.14 C ATOM 751 O GLY A 47 0.561 -6.964 11.942 1.00 13.93 O ATOM 0 H GLY A 47 -2.131 -4.322 11.562 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.671 -4.252 12.335 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.446 -5.022 13.445 1.00 11.68 H new ATOM 755 N LYS A 48 -0.943 -6.097 10.511 1.00 10.47 N ATOM 756 CA LYS A 48 -0.853 -7.228 9.640 1.00 8.82 C ATOM 757 C LYS A 48 -0.241 -6.722 8.380 1.00 7.68 C ATOM 758 O LYS A 48 -0.586 -5.636 7.918 1.00 6.47 O ATOM 759 CB LYS A 48 -2.277 -7.659 9.252 1.00 9.74 C ATOM 760 CG LYS A 48 -2.331 -8.907 8.369 1.00 14.14 C ATOM 761 CD LYS A 48 -3.432 -9.884 8.787 1.00 16.32 C ATOM 762 CE LYS A 48 -3.507 -11.145 7.925 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.420 -12.138 8.079 1.00 23.92 N ATOM 0 H LYS A 48 -1.606 -5.378 10.221 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.300 -8.042 10.108 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.850 -7.844 10.161 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.765 -6.836 8.730 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.492 -8.607 7.334 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.367 -9.415 8.407 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.270 -10.175 9.825 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.393 -9.371 8.746 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.452 -11.644 8.138 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.538 -10.838 6.880 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.591 -12.941 7.441 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -1.509 -11.695 7.843 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.396 -12.476 9.062 1.00 23.92 H new ATOM 777 N GLN A 49 0.745 -7.419 7.786 1.00 8.89 N ATOM 778 CA GLN A 49 1.148 -7.051 6.465 1.00 7.18 C ATOM 779 C GLN A 49 0.156 -7.475 5.437 1.00 8.23 C ATOM 780 O GLN A 49 -0.549 -8.477 5.540 1.00 9.70 O ATOM 781 CB GLN A 49 2.570 -7.592 6.241 1.00 11.67 C ATOM 782 CG GLN A 49 2.704 -9.115 6.185 1.00 15.82 C ATOM 783 CD GLN A 49 4.171 -9.451 6.415 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.821 -9.097 7.398 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.726 -10.217 5.438 1.00 20.67 N ATOM 0 H GLN A 49 1.245 -8.206 8.200 1.00 8.89 H new ATOM 0 HA GLN A 49 1.176 -5.967 6.357 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.953 -7.178 5.308 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.210 -7.219 7.041 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.079 -9.584 6.945 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.370 -9.495 5.219 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.168 -10.499 4.632 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.700 -10.510 5.511 1.00 20.67 H new ATOM 794 N LEU A 50 0.033 -6.700 4.344 1.00 6.51 N ATOM 795 CA LEU A 50 -0.910 -6.947 3.298 1.00 7.41 C ATOM 796 C LEU A 50 -0.196 -7.788 2.296 1.00 8.27 C ATOM 797 O LEU A 50 0.818 -7.359 1.749 1.00 8.34 O ATOM 798 CB LEU A 50 -1.611 -5.681 2.778 1.00 7.13 C ATOM 799 CG LEU A 50 -2.173 -4.699 3.821 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.910 -3.508 3.186 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.199 -5.463 4.675 1.00 8.14 C ATOM 0 H LEU A 50 0.609 -5.874 4.183 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.781 -7.498 3.654 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.903 -5.138 2.152 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.433 -5.993 2.133 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.333 -4.311 4.397 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.284 -2.851 3.971 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -2.223 -2.954 2.546 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.746 -3.873 2.590 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.618 -4.793 5.426 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.999 -5.836 4.035 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.709 -6.302 5.169 1.00 8.14 H new ATOM 813 N GLU A 51 -0.768 -8.942 1.909 1.00 9.43 N ATOM 814 CA GLU A 51 -0.260 -9.856 0.933 1.00 11.90 C ATOM 815 C GLU A 51 -0.519 -9.437 -0.473 1.00 11.49 C ATOM 816 O GLU A 51 -1.646 -9.065 -0.796 1.00 9.88 O ATOM 817 CB GLU A 51 -1.002 -11.196 1.067 1.00 16.56 C ATOM 818 CG GLU A 51 -0.306 -12.238 0.189 1.00 26.06 C ATOM 819 CD GLU A 51 -0.930 -13.570 0.580 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.566 -14.214 1.600 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.851 -13.952 -0.191 1.00 33.44 O ATOM 0 H GLU A 51 -1.651 -9.259 2.309 1.00 9.43 H new ATOM 0 HA GLU A 51 0.813 -9.908 1.118 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.007 -11.522 2.107 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -2.043 -11.082 0.764 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.459 -12.027 -0.869 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.770 -12.242 0.361 1.00 26.06 H new ATOM 828 N ASP A 52 0.493 -9.465 -1.358 1.00 12.71 N ATOM 829 CA ASP A 52 0.561 -8.795 -2.619 1.00 16.56 C ATOM 830 C ASP A 52 -0.640 -9.071 -3.457 1.00 15.83 C ATOM 831 O ASP A 52 -1.254 -8.127 -3.952 1.00 17.21 O ATOM 832 CB ASP A 52 1.853 -9.183 -3.358 1.00 21.05 C ATOM 833 CG ASP A 52 3.064 -8.490 -2.749 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.198 -7.239 -2.817 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.952 -9.219 -2.232 1.00 28.37 O ATOM 0 H ASP A 52 1.338 -10.005 -1.172 1.00 12.71 H new ATOM 0 HA ASP A 52 0.577 -7.722 -2.429 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.989 -10.264 -3.315 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.768 -8.914 -4.411 1.00 21.05 H new ATOM 840 N GLY A 53 -1.049 -10.330 -3.693 1.00 15.00 N ATOM 841 CA GLY A 53 -2.121 -10.699 -4.564 1.00 11.77 C ATOM 842 C GLY A 53 -3.500 -10.629 -4.004 1.00 11.10 C ATOM 843 O GLY A 53 -4.423 -11.193 -4.590 1.00 11.25 O ATOM 0 H GLY A 53 -0.606 -11.135 -3.251 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.079 -10.057 -5.444 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.945 -11.719 -4.905 1.00 11.77 H new ATOM 847 N ARG A 54 -3.796 -10.072 -2.816 1.00 8.53 N ATOM 848 CA ARG A 54 -5.125 -9.955 -2.302 1.00 9.05 C ATOM 849 C ARG A 54 -5.682 -8.582 -2.465 1.00 8.96 C ATOM 850 O ARG A 54 -4.971 -7.619 -2.746 1.00 11.60 O ATOM 851 CB ARG A 54 -5.144 -10.332 -0.811 1.00 7.97 C ATOM 852 CG ARG A 54 -4.676 -11.719 -0.364 1.00 9.62 C ATOM 853 CD ARG A 54 -5.419 -12.869 -1.046 1.00 12.20 C ATOM 854 NE ARG A 54 -4.720 -14.144 -0.717 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.167 -15.335 -1.211 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.508 -15.486 -1.417 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.400 -16.461 -1.136 1.00 25.50 N ATOM 0 H ARG A 54 -3.085 -9.690 -2.192 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.750 -10.638 -2.877 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.533 -9.599 -0.284 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.168 -10.207 -0.458 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.610 -11.816 -0.568 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.803 -11.805 0.715 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -6.454 -12.906 -0.706 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.443 -12.718 -2.125 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.897 -14.126 -0.115 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.146 -14.720 -1.203 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -6.872 -16.365 -1.785 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.476 -16.421 -0.705 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.750 -17.343 -1.511 1.00 25.50 H new ATOM 871 N THR A 55 -7.019 -8.439 -2.440 1.00 9.05 N ATOM 872 CA THR A 55 -7.745 -7.219 -2.616 1.00 9.03 C ATOM 873 C THR A 55 -7.863 -6.441 -1.351 1.00 8.15 C ATOM 874 O THR A 55 -8.032 -6.965 -0.251 1.00 5.91 O ATOM 875 CB THR A 55 -9.085 -7.345 -3.277 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.116 -7.931 -2.496 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.019 -8.257 -4.514 1.00 11.71 C ATOM 0 H THR A 55 -7.637 -9.235 -2.285 1.00 9.05 H new ATOM 0 HA THR A 55 -7.126 -6.667 -3.323 1.00 9.03 H new ATOM 0 HB THR A 55 -9.323 -6.303 -3.488 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.554 -8.640 -3.012 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.007 -8.326 -4.968 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.316 -7.841 -5.236 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.687 -9.251 -4.216 1.00 11.71 H new ATOM 885 N LEU A 56 -8.104 -5.119 -1.410 1.00 6.91 N ATOM 886 CA LEU A 56 -8.543 -4.309 -0.316 1.00 8.29 C ATOM 887 C LEU A 56 -9.879 -4.746 0.179 1.00 8.05 C ATOM 888 O LEU A 56 -10.065 -4.572 1.382 1.00 10.17 O ATOM 889 CB LEU A 56 -8.617 -2.840 -0.766 1.00 6.60 C ATOM 890 CG LEU A 56 -7.292 -2.156 -1.144 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.568 -1.037 -2.163 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.448 -1.594 0.012 1.00 9.85 C ATOM 0 H LEU A 56 -7.985 -4.585 -2.271 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.827 -4.416 0.499 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.285 -2.783 -1.626 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.079 -2.263 0.035 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.683 -2.959 -1.559 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.630 -0.551 -2.432 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.026 -1.463 -3.056 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.244 -0.303 -1.724 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.542 -1.139 -0.387 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.024 -0.842 0.551 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.179 -2.402 0.692 1.00 9.85 H new ATOM 904 N SER A 57 -10.787 -5.269 -0.664 1.00 8.92 N ATOM 905 CA SER A 57 -12.058 -5.836 -0.335 1.00 9.00 C ATOM 906 C SER A 57 -12.052 -6.984 0.616 1.00 9.44 C ATOM 907 O SER A 57 -12.817 -7.099 1.572 1.00 10.91 O ATOM 908 CB SER A 57 -12.840 -6.286 -1.581 1.00 10.32 C ATOM 909 OG SER A 57 -14.204 -6.486 -1.241 1.00 13.59 O ATOM 0 H SER A 57 -10.613 -5.296 -1.669 1.00 8.92 H new ATOM 0 HA SER A 57 -12.541 -4.999 0.170 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.757 -5.534 -2.366 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.414 -7.208 -1.976 1.00 10.32 H new ATOM 0 HG SER A 57 -14.701 -6.771 -2.036 1.00 13.59 H new ATOM 915 N ASP A 58 -11.119 -7.913 0.340 1.00 9.11 N ATOM 916 CA ASP A 58 -10.983 -9.102 1.122 1.00 7.91 C ATOM 917 C ASP A 58 -10.475 -8.876 2.505 1.00 9.12 C ATOM 918 O ASP A 58 -11.004 -9.413 3.477 1.00 8.61 O ATOM 919 CB ASP A 58 -10.030 -10.057 0.383 1.00 8.41 C ATOM 920 CG ASP A 58 -9.916 -11.441 1.006 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.997 -12.087 0.963 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.780 -11.911 1.281 1.00 10.05 O ATOM 0 H ASP A 58 -10.455 -7.839 -0.430 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.983 -9.521 1.237 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.369 -10.163 -0.648 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.039 -9.605 0.348 1.00 8.41 H new ATOM 927 N TYR A 59 -9.563 -7.903 2.681 1.00 7.97 N ATOM 928 CA TYR A 59 -9.168 -7.454 3.980 1.00 8.45 C ATOM 929 C TYR A 59 -10.160 -6.508 4.565 1.00 10.98 C ATOM 930 O TYR A 59 -9.882 -5.900 5.598 1.00 12.95 O ATOM 931 CB TYR A 59 -7.876 -6.634 3.834 1.00 7.94 C ATOM 932 CG TYR A 59 -6.665 -7.448 3.533 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.225 -8.239 4.568 1.00 6.98 C ATOM 934 CD2 TYR A 59 -6.051 -7.456 2.303 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.147 -9.069 4.367 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.877 -8.167 2.210 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.434 -9.021 3.192 1.00 6.76 C ATOM 938 OH TYR A 59 -3.348 -9.916 3.084 1.00 7.63 O ATOM 0 H TYR A 59 -9.094 -7.422 1.913 1.00 7.97 H new ATOM 0 HA TYR A 59 -9.063 -8.337 4.611 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -8.013 -5.900 3.040 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.706 -6.078 4.756 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.720 -8.209 5.527 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.468 -6.932 1.455 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.857 -9.766 5.140 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.274 -8.048 1.322 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.491 -10.513 2.320 1.00 7.63 H new ATOM 948 N ASN A 60 -11.291 -6.228 3.893 1.00 12.38 N ATOM 949 CA ASN A 60 -12.241 -5.198 4.176 1.00 13.94 C ATOM 950 C ASN A 60 -11.675 -3.881 4.583 1.00 14.16 C ATOM 951 O ASN A 60 -12.252 -3.215 5.440 1.00 14.26 O ATOM 952 CB ASN A 60 -13.180 -5.829 5.218 1.00 19.23 C ATOM 953 CG ASN A 60 -14.394 -4.957 5.509 1.00 22.65 C ATOM 954 OD1 ASN A 60 -15.008 -4.477 4.557 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.760 -4.680 6.789 1.00 24.09 N ATOM 0 H ASN A 60 -11.563 -6.775 3.076 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.765 -4.900 3.268 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -13.513 -6.803 4.860 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.629 -6.001 6.143 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.554 -4.066 6.971 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.240 -5.086 7.567 1.00 24.09 H new ATOM 962 N ILE A 61 -10.587 -3.463 3.912 1.00 11.08 N ATOM 963 CA ILE A 61 -9.926 -2.204 4.059 1.00 11.78 C ATOM 964 C ILE A 61 -10.826 -1.233 3.375 1.00 13.74 C ATOM 965 O ILE A 61 -11.197 -1.397 2.214 1.00 14.60 O ATOM 966 CB ILE A 61 -8.565 -2.176 3.428 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.648 -2.816 4.484 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.094 -0.724 3.239 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.183 -2.961 4.074 1.00 11.42 C ATOM 0 H ILE A 61 -10.136 -4.053 3.213 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.755 -1.978 5.112 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.560 -2.677 2.460 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.696 -2.218 5.394 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.039 -3.803 4.731 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.105 -0.719 2.780 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.796 -0.195 2.594 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.047 -0.228 4.208 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.622 -3.422 4.887 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.114 -3.587 3.184 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.766 -1.977 3.858 1.00 11.42 H new ATOM 981 N GLN A 62 -11.225 -0.158 4.078 1.00 13.97 N ATOM 982 CA GLN A 62 -12.064 0.953 3.755 1.00 15.52 C ATOM 983 C GLN A 62 -11.362 2.267 3.750 1.00 13.94 C ATOM 984 O GLN A 62 -10.224 2.320 4.215 1.00 12.15 O ATOM 985 CB GLN A 62 -13.305 1.077 4.656 1.00 19.53 C ATOM 986 CG GLN A 62 -13.877 -0.299 5.002 1.00 26.38 C ATOM 987 CD GLN A 62 -15.196 -0.277 5.762 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.675 0.749 6.242 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.854 -1.455 5.933 1.00 32.71 N ATOM 0 H GLN A 62 -10.896 -0.061 5.039 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.381 0.720 2.738 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.041 1.605 5.572 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.065 1.674 4.152 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.017 -0.860 4.078 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.142 -0.842 5.596 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.470 -2.315 5.541 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.731 -1.478 6.453 1.00 32.71 H new ATOM 998 N LYS A 63 -12.037 3.274 3.167 1.00 11.73 N ATOM 999 CA LYS A 63 -11.630 4.610 2.861 1.00 11.97 C ATOM 1000 C LYS A 63 -11.112 5.396 4.016 1.00 10.41 C ATOM 1001 O LYS A 63 -11.389 5.117 5.181 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.590 5.403 1.959 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.948 5.448 2.663 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.108 5.959 1.807 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.356 6.327 2.612 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.387 6.824 1.674 1.00 25.97 N ATOM 0 H LYS A 63 -13.002 3.124 2.872 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.755 4.440 2.234 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.212 6.411 1.789 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.680 4.928 0.982 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.191 4.445 3.014 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.861 6.082 3.545 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.777 6.834 1.248 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.371 5.195 1.076 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.726 5.458 3.157 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.118 7.090 3.353 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.244 7.080 2.204 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.027 7.662 1.174 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.616 6.081 0.984 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.309 6.444 3.760 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.891 7.453 4.683 1.00 10.94 C ATOM 1022 C GLU A 64 -8.851 6.998 5.647 1.00 9.74 C ATOM 1023 O GLU A 64 -8.382 7.762 6.490 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.040 8.186 5.397 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.013 8.991 4.533 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.714 10.001 5.431 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.198 11.113 5.722 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.784 9.642 5.991 1.00 32.61 O ATOM 0 H GLU A 64 -9.921 6.597 2.829 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.419 8.194 4.038 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.617 7.446 5.952 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.602 8.864 6.130 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.479 9.500 3.731 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.741 8.330 4.062 1.00 24.16 H new ATOM 1035 N SER A 65 -8.390 5.736 5.591 1.00 6.85 N ATOM 1036 CA SER A 65 -7.500 5.253 6.601 1.00 6.90 C ATOM 1037 C SER A 65 -6.081 5.471 6.203 1.00 4.72 C ATOM 1038 O SER A 65 -5.888 5.604 4.996 1.00 3.91 O ATOM 1039 CB SER A 65 -7.705 3.730 6.664 1.00 7.28 C ATOM 1040 OG SER A 65 -7.148 3.140 7.829 1.00 10.56 O ATOM 0 H SER A 65 -8.627 5.062 4.863 1.00 6.85 H new ATOM 0 HA SER A 65 -7.699 5.764 7.543 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.772 3.511 6.628 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.256 3.272 5.782 1.00 7.28 H new ATOM 0 HG SER A 65 -7.670 2.349 8.077 1.00 10.56 H new ATOM 1046 N THR A 66 -5.158 5.514 7.181 1.00 4.48 N ATOM 1047 CA THR A 66 -3.748 5.681 7.016 1.00 3.80 C ATOM 1048 C THR A 66 -3.078 4.353 7.106 1.00 4.60 C ATOM 1049 O THR A 66 -3.209 3.690 8.134 1.00 5.33 O ATOM 1050 CB THR A 66 -3.191 6.660 8.006 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.847 7.907 7.833 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.676 6.798 7.779 1.00 3.40 C ATOM 0 H THR A 66 -5.420 5.425 8.163 1.00 4.48 H new ATOM 0 HA THR A 66 -3.553 6.100 6.029 1.00 3.80 H new ATOM 0 HB THR A 66 -3.357 6.314 9.026 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.492 8.555 8.477 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.264 7.509 8.496 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.198 5.828 7.914 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.491 7.156 6.766 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.437 3.935 6.000 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.633 2.758 5.887 1.00 3.85 C ATOM 1062 C LEU A 67 -0.204 3.170 5.991 1.00 3.80 C ATOM 1063 O LEU A 67 0.113 4.298 5.617 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.914 1.954 4.606 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.403 1.631 4.392 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.533 0.810 3.098 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.037 0.926 5.602 1.00 8.12 C ATOM 0 H LEU A 67 -2.485 4.456 5.125 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.886 2.074 6.697 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.546 2.516 3.747 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.351 1.022 4.642 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.963 2.561 4.291 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.582 0.568 2.924 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.151 1.391 2.259 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.959 -0.112 3.193 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.088 0.722 5.395 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.516 -0.013 5.790 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.958 1.568 6.480 1.00 8.12 H new ATOM 1079 N HIS A 68 0.684 2.278 6.465 1.00 2.94 N ATOM 1080 CA HIS A 68 2.009 2.635 6.868 1.00 4.17 C ATOM 1081 C HIS A 68 2.940 1.929 5.944 1.00 5.32 C ATOM 1082 O HIS A 68 2.728 0.771 5.588 1.00 7.70 O ATOM 1083 CB HIS A 68 2.293 2.145 8.298 1.00 5.57 C ATOM 1084 CG HIS A 68 1.670 2.988 9.371 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.188 4.152 9.899 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.432 2.876 9.922 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.269 4.642 10.773 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.150 3.943 10.750 1.00 16.30 N ATOM 0 H HIS A 68 0.476 1.285 6.571 1.00 2.94 H new ATOM 0 HA HIS A 68 2.130 3.718 6.839 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.930 1.122 8.398 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.372 2.117 8.453 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.245 2.056 9.735 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.435 5.499 11.409 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.725 4.145 11.234 1.00 16.30 H new ATOM 1096 N LEU A 69 4.082 2.480 5.496 1.00 5.29 N ATOM 1097 CA LEU A 69 4.972 1.895 4.541 1.00 3.97 C ATOM 1098 C LEU A 69 6.265 1.505 5.171 1.00 5.07 C ATOM 1099 O LEU A 69 7.052 2.315 5.659 1.00 4.34 O ATOM 1100 CB LEU A 69 5.169 2.831 3.337 1.00 6.08 C ATOM 1101 CG LEU A 69 5.326 2.167 1.959 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.050 1.438 1.506 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.633 3.250 0.911 1.00 6.87 C ATOM 0 H LEU A 69 4.404 3.392 5.822 1.00 5.29 H new ATOM 0 HA LEU A 69 4.518 0.977 4.168 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.317 3.510 3.292 1.00 6.08 H new ATOM 0 HB3 LEU A 69 6.053 3.441 3.522 1.00 6.08 H new ATOM 0 HG LEU A 69 6.132 1.438 2.047 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.216 0.988 0.527 1.00 9.96 H new ATOM 0 HD12 LEU A 69 3.801 0.659 2.226 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.227 2.150 1.443 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.746 2.786 -0.069 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.814 3.969 0.880 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.557 3.763 1.178 1.00 6.87 H new ATOM 1115 N VAL A 70 6.521 0.188 5.255 1.00 4.29 N ATOM 1116 CA VAL A 70 7.659 -0.327 5.952 1.00 6.26 C ATOM 1117 C VAL A 70 8.626 -0.690 4.879 1.00 9.22 C ATOM 1118 O VAL A 70 8.233 -1.154 3.810 1.00 9.36 O ATOM 1119 CB VAL A 70 7.264 -1.475 6.833 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.433 -2.429 7.128 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.567 -1.015 8.125 1.00 8.54 C ATOM 0 H VAL A 70 5.931 -0.530 4.834 1.00 4.29 H new ATOM 0 HA VAL A 70 8.111 0.390 6.637 1.00 6.26 H new ATOM 0 HB VAL A 70 6.531 -2.045 6.262 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.088 -3.240 7.770 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.811 -2.842 6.193 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.231 -1.882 7.631 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.303 -1.885 8.725 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.240 -0.373 8.693 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.663 -0.460 7.873 1.00 8.54 H new ATOM 1131 N LEU A 71 9.938 -0.428 5.023 1.00 12.71 N ATOM 1132 CA LEU A 71 10.903 -0.808 4.038 1.00 16.06 C ATOM 1133 C LEU A 71 11.077 -2.280 3.889 1.00 18.09 C ATOM 1134 O LEU A 71 11.372 -2.980 4.856 1.00 19.26 O ATOM 1135 CB LEU A 71 12.223 -0.117 4.419 1.00 17.10 C ATOM 1136 CG LEU A 71 13.398 -0.249 3.435 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.229 0.574 2.147 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.765 -0.125 4.129 1.00 17.51 C ATOM 0 H LEU A 71 10.333 0.052 5.831 1.00 12.71 H new ATOM 0 HA LEU A 71 10.551 -0.488 3.057 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.019 0.944 4.561 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.544 -0.512 5.383 1.00 17.10 H new ATOM 0 HG LEU A 71 13.376 -1.274 3.065 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.098 0.428 1.505 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.331 0.248 1.622 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.138 1.630 2.400 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.559 -0.226 3.389 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.841 0.849 4.612 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.865 -0.911 4.878 1.00 17.51 H new ATOM 1150 N ARG A 72 10.987 -2.837 2.668 1.00 21.47 N ATOM 1151 CA ARG A 72 10.957 -4.259 2.512 1.00 25.83 C ATOM 1152 C ARG A 72 12.351 -4.730 2.279 1.00 27.74 C ATOM 1153 O ARG A 72 12.927 -4.344 1.264 1.00 30.65 O ATOM 1154 CB ARG A 72 9.984 -4.772 1.437 1.00 28.49 C ATOM 1155 CG ARG A 72 9.742 -6.283 1.458 1.00 31.79 C ATOM 1156 CD ARG A 72 8.833 -6.766 0.326 1.00 34.05 C ATOM 1157 NE ARG A 72 9.556 -6.756 -0.977 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.084 -7.529 -1.998 1.00 34.67 C ATOM 1159 NH1 ARG A 72 7.861 -8.135 -1.998 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.852 -7.779 -3.098 1.00 34.97 N ATOM 0 H ARG A 72 10.935 -2.310 1.797 1.00 21.47 H new ATOM 0 HA ARG A 72 10.557 -4.684 3.433 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.028 -4.263 1.560 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.369 -4.494 0.456 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.700 -6.798 1.390 1.00 31.79 H new ATOM 0 HG3 ARG A 72 9.298 -6.560 2.414 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.480 -7.774 0.543 1.00 34.05 H new ATOM 0 HD3 ARG A 72 7.953 -6.126 0.263 1.00 34.05 H new ATOM 0 HE ARG A 72 10.389 -6.181 -1.104 1.00 35.08 H new ATOM 0 HH11 ARG A 72 7.236 -8.023 -1.200 1.00 35.02 H new ATOM 0 HH12 ARG A 72 7.572 -8.700 -2.796 1.00 35.02 H new ATOM 0 HH21 ARG A 72 10.791 -7.386 -3.164 1.00 34.97 H new ATOM 0 HH22 ARG A 72 9.487 -8.358 -3.854 1.00 34.97 H new ATOM 1174 N LEU A 73 12.906 -5.699 3.029 1.00 28.93 N ATOM 1175 CA LEU A 73 14.201 -6.281 2.853 1.00 30.76 C ATOM 1176 C LEU A 73 14.293 -7.304 1.774 1.00 32.18 C ATOM 1177 O LEU A 73 14.961 -7.032 0.778 1.00 32.31 O ATOM 1178 CB LEU A 73 14.895 -6.759 4.139 1.00 30.53 C ATOM 1179 CG LEU A 73 14.854 -5.688 5.242 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.384 -6.215 6.586 1.00 29.11 C ATOM 1181 CD2 LEU A 73 15.697 -4.456 4.871 1.00 29.57 C ATOM 0 H LEU A 73 12.409 -6.107 3.821 1.00 28.93 H new ATOM 0 HA LEU A 73 14.773 -5.419 2.510 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.411 -7.668 4.497 1.00 30.53 H new ATOM 0 HB3 LEU A 73 15.931 -7.015 3.919 1.00 30.53 H new ATOM 0 HG LEU A 73 13.803 -5.416 5.339 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.335 -5.422 7.333 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.775 -7.058 6.912 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.418 -6.538 6.468 1.00 29.11 H new ATOM 0 HD21 LEU A 73 15.643 -3.722 5.675 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.734 -4.756 4.723 1.00 29.57 H new ATOM 0 HD23 LEU A 73 15.312 -4.015 3.951 1.00 29.57 H new ATOM 1193 N ARG A 74 13.781 -8.532 1.970 1.00 33.82 N ATOM 1194 CA ARG A 74 14.118 -9.743 1.288 1.00 35.33 C ATOM 1195 C ARG A 74 13.032 -10.028 0.308 1.00 36.22 C ATOM 1196 O ARG A 74 13.305 -10.397 -0.833 1.00 36.70 O ATOM 1197 CB ARG A 74 14.212 -10.953 2.233 1.00 36.91 C ATOM 1198 CG ARG A 74 15.462 -10.915 3.114 1.00 38.62 C ATOM 1199 CD ARG A 74 15.702 -12.105 4.045 1.00 39.75 C ATOM 1200 NE ARG A 74 15.475 -13.347 3.253 1.00 41.13 N ATOM 1201 CZ ARG A 74 14.427 -14.220 3.304 1.00 41.91 C ATOM 1202 NH1 ARG A 74 13.498 -14.062 4.292 1.00 42.75 N ATOM 1203 NH2 ARG A 74 14.376 -15.248 2.407 1.00 41.93 N ATOM 0 H ARG A 74 13.061 -8.690 2.675 1.00 33.82 H new ATOM 0 HA ARG A 74 15.092 -9.602 0.820 1.00 35.33 H new ATOM 0 HB2 ARG A 74 13.326 -10.984 2.867 1.00 36.91 H new ATOM 0 HB3 ARG A 74 14.215 -11.870 1.644 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.330 -10.816 2.463 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.417 -10.013 3.724 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.717 -12.083 4.441 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.026 -12.066 4.899 1.00 39.75 H new ATOM 0 HE ARG A 74 16.205 -13.577 2.579 1.00 41.13 H new ATOM 0 HH11 ARG A 74 13.597 -13.306 4.969 1.00 42.75 H new ATOM 0 HH12 ARG A 74 12.705 -14.700 4.353 1.00 42.75 H new ATOM 0 HH21 ARG A 74 15.115 -15.355 1.712 1.00 41.93 H new ATOM 0 HH22 ARG A 74 13.599 -15.909 2.432 1.00 41.93 H new ATOM 1217 N GLY A 75 11.758 -10.003 0.740 1.00 36.31 N ATOM 1218 CA GLY A 75 10.646 -10.317 -0.102 1.00 36.07 C ATOM 1219 C GLY A 75 9.372 -10.417 0.663 1.00 36.16 C ATOM 1220 O GLY A 75 9.296 -10.185 1.869 1.00 36.26 O ATOM 0 H GLY A 75 11.495 -9.759 1.695 1.00 36.31 H new ATOM 0 HA2 GLY A 75 10.547 -9.551 -0.871 1.00 36.07 H new ATOM 0 HA3 GLY A 75 10.835 -11.260 -0.614 1.00 36.07 H new ATOM 1224 N GLY A 76 8.315 -10.746 -0.101 1.00 36.05 N ATOM 1225 CA GLY A 76 7.018 -11.206 0.287 1.00 36.19 C ATOM 1226 C GLY A 76 6.915 -12.723 0.331 1.00 36.20 C ATOM 1227 O GLY A 76 7.226 -13.465 -0.639 1.00 36.13 O ATOM 1228 OXT GLY A 76 6.390 -13.276 1.334 1.00 36.27 O ATOM 0 H GLY A 76 8.383 -10.680 -1.117 1.00 36.05 H new ATOM 0 HA2 GLY A 76 6.774 -10.802 1.269 1.00 36.19 H new ATOM 0 HA3 GLY A 76 6.277 -10.817 -0.411 1.00 36.19 H new TER 1232 GLY A 76