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 22 THR OG1 : rot -160:sc= 0.613 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.46 K(o=1.1,f=-4.6!) USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.0108) USER MOD Single : A 1 MET N :NH3+ 167:sc= 2.49 (180deg=2.28) USER MOD Single : A 2 GLN : amide:sc= -1.29 K(o=-1.3,f=-2.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -72:sc= 0.983 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 1.21 (180deg=0.892) 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 27 LYS NZ :NH3+ 148:sc= 1.47 (180deg=0.883) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.899 K(o=-0.9,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.0325 X(o=0.032,f=-0.23) USER MOD Single : A 41 GLN : amide:sc= 0.799 K(o=0.8,f=-1.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -36:sc= 1.34 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.197 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 100:sc= 0.0138 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HE2:sc= -0.43 F(o=-1.3,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.227 -7.305 -5.037 1.00 9.67 N ATOM 2 CA MET A 1 11.339 -7.718 -3.670 1.00 10.38 C ATOM 3 C MET A 1 9.919 -7.856 -3.113 1.00 9.62 C ATOM 4 O MET A 1 8.930 -7.271 -3.638 1.00 9.62 O ATOM 5 CB MET A 1 12.226 -6.745 -2.794 1.00 13.77 C ATOM 6 CG MET A 1 11.519 -5.398 -2.450 1.00 16.29 C ATOM 7 SD MET A 1 12.563 -4.145 -1.603 1.00 17.17 S ATOM 8 CE MET A 1 11.164 -3.063 -1.496 1.00 16.11 C ATOM 0 H1 MET A 1 12.156 -6.990 -5.382 1.00 9.67 H new ATOM 0 H2 MET A 1 10.896 -8.104 -5.615 1.00 9.67 H new ATOM 0 H3 MET A 1 10.548 -6.521 -5.108 1.00 9.67 H new ATOM 0 HA MET A 1 11.861 -8.674 -3.627 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.498 -7.250 -1.867 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.153 -6.534 -3.326 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.138 -4.962 -3.374 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.656 -5.612 -1.819 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.480 -2.099 -1.098 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.735 -2.923 -2.488 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.415 -3.501 -0.836 1.00 16.11 H new ATOM 20 N GLN A 2 9.681 -8.665 -2.052 1.00 9.27 N ATOM 21 CA GLN A 2 8.360 -8.834 -1.437 1.00 9.07 C ATOM 22 C GLN A 2 8.049 -7.892 -0.295 1.00 8.72 C ATOM 23 O GLN A 2 8.963 -7.547 0.397 1.00 8.22 O ATOM 24 CB GLN A 2 8.116 -10.232 -0.866 1.00 14.46 C ATOM 25 CG GLN A 2 8.223 -11.392 -1.833 1.00 17.01 C ATOM 26 CD GLN A 2 7.296 -11.413 -3.064 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.144 -11.846 -2.916 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.783 -10.961 -4.205 1.00 19.49 N ATOM 0 H GLN A 2 10.411 -9.218 -1.603 1.00 9.27 H new ATOM 0 HA GLN A 2 7.716 -8.622 -2.290 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.827 -10.397 -0.057 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.120 -10.249 -0.423 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.251 -11.430 -2.192 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.048 -12.309 -1.271 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.743 -10.620 -4.250 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.199 -10.953 -5.041 1.00 19.49 H new ATOM 37 N ILE A 3 6.794 -7.466 -0.148 1.00 5.87 N ATOM 38 CA ILE A 3 6.403 -6.709 1.056 1.00 5.07 C ATOM 39 C ILE A 3 5.096 -7.238 1.320 1.00 4.01 C ATOM 40 O ILE A 3 4.486 -7.828 0.381 1.00 4.61 O ATOM 41 CB ILE A 3 6.197 -5.168 0.891 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.325 -4.670 -0.327 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.581 -4.554 0.806 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.793 -3.218 -0.232 1.00 10.83 C ATOM 0 H ILE A 3 6.045 -7.623 -0.823 1.00 5.87 H new ATOM 0 HA ILE A 3 7.190 -6.814 1.803 1.00 5.07 H new ATOM 0 HB ILE A 3 5.610 -4.851 1.753 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.921 -4.759 -1.235 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.474 -5.341 -0.437 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.493 -3.474 0.690 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.135 -4.777 1.718 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.111 -4.969 -0.051 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.209 -2.986 -1.122 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.163 -3.118 0.652 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.633 -2.527 -0.159 1.00 10.83 H new ATOM 56 N PHE A 4 4.544 -7.082 2.542 1.00 4.55 N ATOM 57 CA PHE A 4 3.212 -7.559 2.899 1.00 4.68 C ATOM 58 C PHE A 4 2.283 -6.399 3.026 1.00 5.30 C ATOM 59 O PHE A 4 2.713 -5.310 3.503 1.00 5.58 O ATOM 60 CB PHE A 4 3.211 -8.266 4.249 1.00 4.83 C ATOM 61 CG PHE A 4 4.158 -9.431 4.151 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.668 -10.538 3.473 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.456 -9.513 4.755 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.522 -11.654 3.228 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.319 -10.576 4.428 1.00 10.61 C ATOM 66 CZ PHE A 4 5.833 -11.608 3.697 1.00 8.90 C ATOM 0 H PHE A 4 5.025 -6.614 3.310 1.00 4.55 H new ATOM 0 HA PHE A 4 2.900 -8.250 2.116 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.524 -7.583 5.039 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.207 -8.608 4.502 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.643 -10.555 3.132 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.772 -8.759 5.461 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.160 -12.517 2.690 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.349 -10.569 4.754 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.492 -12.432 3.467 1.00 8.90 H new ATOM 76 N VAL A 5 0.978 -6.530 2.645 1.00 4.44 N ATOM 77 CA VAL A 5 -0.050 -5.564 3.018 1.00 3.87 C ATOM 78 C VAL A 5 -0.935 -6.313 3.991 1.00 4.93 C ATOM 79 O VAL A 5 -1.578 -7.313 3.668 1.00 6.84 O ATOM 80 CB VAL A 5 -0.770 -5.038 1.770 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.013 -4.129 2.047 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.231 -4.189 0.998 1.00 9.13 C ATOM 0 H VAL A 5 0.633 -7.305 2.078 1.00 4.44 H new ATOM 0 HA VAL A 5 0.338 -4.662 3.491 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.136 -5.915 1.237 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.449 -3.810 1.100 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.754 -4.689 2.617 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.703 -3.253 2.617 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.243 -3.794 0.099 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.566 -3.362 1.624 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.087 -4.802 0.717 1.00 9.13 H new ATOM 92 N LYS A 6 -0.922 -5.891 5.240 1.00 6.04 N ATOM 93 CA LYS A 6 -1.778 -6.501 6.259 1.00 6.12 C ATOM 94 C LYS A 6 -3.149 -5.784 6.318 1.00 6.57 C ATOM 95 O LYS A 6 -3.267 -4.545 6.349 1.00 5.76 O ATOM 96 CB LYS A 6 -1.049 -6.621 7.605 1.00 7.45 C ATOM 97 CG LYS A 6 -1.776 -7.412 8.685 1.00 11.12 C ATOM 98 CD LYS A 6 -0.960 -7.457 9.941 1.00 14.54 C ATOM 99 CE LYS A 6 -1.736 -8.054 11.201 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.822 -8.146 12.294 1.00 20.55 N ATOM 0 H LYS A 6 -0.333 -5.131 5.581 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.001 -7.530 5.978 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.079 -7.087 7.431 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.857 -5.617 7.984 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.744 -6.955 8.889 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.970 -8.425 8.334 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.067 -8.056 9.760 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.624 -6.448 10.180 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.579 -7.415 11.465 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.143 -9.037 10.964 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.312 -8.534 13.125 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.033 -8.771 12.035 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.454 -7.200 12.520 1.00 20.55 H new ATOM 114 N THR A 7 -4.222 -6.625 6.235 1.00 7.41 N ATOM 115 CA THR A 7 -5.587 -6.138 6.091 1.00 7.48 C ATOM 116 C THR A 7 -6.272 -6.076 7.427 1.00 8.75 C ATOM 117 O THR A 7 -5.638 -6.495 8.396 1.00 8.58 O ATOM 118 CB THR A 7 -6.312 -6.822 4.919 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.496 -8.198 5.220 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.379 -6.800 3.689 1.00 9.17 C ATOM 0 H THR A 7 -4.145 -7.642 6.268 1.00 7.41 H new ATOM 0 HA THR A 7 -5.601 -5.096 5.771 1.00 7.48 H new ATOM 0 HB THR A 7 -7.259 -6.312 4.742 1.00 9.61 H new ATOM 0 HG1 THR A 7 -5.635 -8.663 5.167 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.876 -7.281 2.847 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.143 -5.768 3.430 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.458 -7.335 3.921 1.00 9.17 H new ATOM 128 N LEU A 8 -7.502 -5.473 7.542 1.00 9.84 N ATOM 129 CA LEU A 8 -8.188 -5.258 8.782 1.00 14.15 C ATOM 130 C LEU A 8 -8.418 -6.605 9.467 1.00 17.37 C ATOM 131 O LEU A 8 -8.178 -6.747 10.662 1.00 17.01 O ATOM 132 CB LEU A 8 -9.583 -4.595 8.694 1.00 16.63 C ATOM 133 CG LEU A 8 -10.406 -4.317 9.933 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.526 -3.696 11.054 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.586 -3.474 9.573 1.00 18.59 C ATOM 0 H LEU A 8 -8.021 -5.130 6.734 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.535 -4.572 9.321 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.449 -3.642 8.182 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.192 -5.223 8.044 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.790 -5.253 10.339 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.140 -3.505 11.934 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.725 -4.388 11.313 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.096 -2.759 10.701 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.177 -3.275 10.467 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.243 -2.531 9.147 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.200 -4.000 8.842 1.00 18.59 H new ATOM 147 N THR A 9 -8.819 -7.646 8.792 1.00 18.33 N ATOM 148 CA THR A 9 -9.144 -8.950 9.478 1.00 19.24 C ATOM 149 C THR A 9 -7.896 -9.838 9.608 1.00 19.48 C ATOM 150 O THR A 9 -7.980 -11.018 9.862 1.00 23.14 O ATOM 151 CB THR A 9 -10.372 -9.694 8.908 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.146 -9.839 7.547 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.578 -8.802 9.203 1.00 19.70 C ATOM 0 H THR A 9 -8.940 -7.659 7.779 1.00 18.33 H new ATOM 0 HA THR A 9 -9.461 -8.684 10.486 1.00 19.24 H new ATOM 0 HB THR A 9 -10.545 -10.680 9.338 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.902 -10.310 7.138 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.483 -9.276 8.822 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.669 -8.658 10.280 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.443 -7.835 8.718 1.00 19.70 H new ATOM 161 N GLY A 10 -6.731 -9.316 9.410 1.00 19.43 N ATOM 162 CA GLY A 10 -5.418 -9.822 9.706 1.00 18.74 C ATOM 163 C GLY A 10 -4.915 -10.704 8.588 1.00 17.62 C ATOM 164 O GLY A 10 -3.853 -11.302 8.775 1.00 19.74 O ATOM 0 H GLY A 10 -6.663 -8.395 8.976 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.729 -8.991 9.857 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.443 -10.388 10.637 1.00 18.74 H new ATOM 168 N LYS A 11 -5.674 -10.890 7.465 1.00 13.56 N ATOM 169 CA LYS A 11 -5.213 -11.469 6.230 1.00 11.91 C ATOM 170 C LYS A 11 -4.009 -10.786 5.551 1.00 10.18 C ATOM 171 O LYS A 11 -4.078 -9.645 5.103 1.00 9.10 O ATOM 172 CB LYS A 11 -6.414 -11.648 5.277 1.00 13.43 C ATOM 173 CG LYS A 11 -6.056 -12.275 3.957 1.00 16.69 C ATOM 174 CD LYS A 11 -7.259 -12.314 2.974 1.00 17.92 C ATOM 175 CE LYS A 11 -6.845 -11.815 1.622 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.871 -11.844 0.582 1.00 21.93 N ATOM 0 H LYS A 11 -6.657 -10.620 7.427 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.791 -12.438 6.496 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.167 -12.264 5.769 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.869 -10.674 5.094 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.237 -11.717 3.503 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.695 -13.290 4.126 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.637 -13.333 2.892 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.073 -11.702 3.361 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.494 -10.789 1.728 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.996 -12.409 1.283 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.561 -11.270 -0.228 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.024 -12.825 0.272 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.760 -11.458 0.960 1.00 21.93 H new ATOM 190 N THR A 12 -2.898 -11.519 5.414 1.00 9.63 N ATOM 191 CA THR A 12 -1.668 -10.931 4.970 1.00 9.85 C ATOM 192 C THR A 12 -1.512 -11.229 3.509 1.00 11.66 C ATOM 193 O THR A 12 -1.421 -12.361 3.010 1.00 12.33 O ATOM 194 CB THR A 12 -0.469 -11.325 5.777 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.818 -11.402 7.153 1.00 10.91 O ATOM 196 CG2 THR A 12 0.587 -10.201 5.678 1.00 9.63 C ATOM 0 H THR A 12 -2.844 -12.519 5.609 1.00 9.63 H new ATOM 0 HA THR A 12 -1.726 -9.854 5.126 1.00 9.85 H new ATOM 0 HB THR A 12 -0.099 -12.280 5.404 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.031 -11.662 7.676 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.466 -10.475 6.261 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.873 -10.061 4.635 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.168 -9.273 6.067 1.00 9.63 H new ATOM 204 N ILE A 13 -1.352 -10.149 2.710 1.00 10.42 N ATOM 205 CA ILE A 13 -1.222 -10.236 1.274 1.00 11.84 C ATOM 206 C ILE A 13 0.176 -9.962 0.878 1.00 10.55 C ATOM 207 O ILE A 13 0.670 -8.896 1.190 1.00 11.92 O ATOM 208 CB ILE A 13 -2.199 -9.393 0.470 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.637 -9.475 1.077 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.196 -9.773 -1.020 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.655 -8.483 0.443 1.00 16.46 C ATOM 0 H ILE A 13 -1.312 -9.194 3.066 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.495 -11.261 1.021 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.865 -8.357 0.533 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.013 -10.491 0.956 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.578 -9.283 2.148 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.908 -9.146 -1.557 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.198 -9.623 -1.432 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.480 -10.820 -1.129 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.627 -8.605 0.920 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.305 -7.461 0.587 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.747 -8.688 -0.624 1.00 16.46 H new ATOM 223 N THR A 14 0.853 -10.894 0.178 1.00 9.39 N ATOM 224 CA THR A 14 2.201 -10.677 -0.298 1.00 9.63 C ATOM 225 C THR A 14 2.183 -10.078 -1.705 1.00 11.20 C ATOM 226 O THR A 14 1.481 -10.476 -2.642 1.00 11.63 O ATOM 227 CB THR A 14 3.015 -11.933 -0.404 1.00 10.38 C ATOM 228 OG1 THR A 14 2.738 -12.806 0.647 1.00 16.30 O ATOM 229 CG2 THR A 14 4.461 -11.625 -0.295 1.00 11.66 C ATOM 0 H THR A 14 0.469 -11.807 -0.063 1.00 9.39 H new ATOM 0 HA THR A 14 2.649 -10.012 0.440 1.00 9.63 H new ATOM 0 HB THR A 14 2.764 -12.381 -1.365 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.281 -13.616 0.551 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.036 -12.547 -0.374 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.750 -10.947 -1.098 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.661 -11.154 0.667 1.00 11.66 H new ATOM 237 N LEU A 15 3.023 -9.076 -1.979 1.00 8.29 N ATOM 238 CA LEU A 15 3.138 -8.333 -3.191 1.00 9.03 C ATOM 239 C LEU A 15 4.610 -8.247 -3.515 1.00 8.59 C ATOM 240 O LEU A 15 5.459 -7.923 -2.692 1.00 7.79 O ATOM 241 CB LEU A 15 2.621 -6.915 -2.926 1.00 11.08 C ATOM 242 CG LEU A 15 1.217 -6.762 -2.453 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.788 -5.336 -2.121 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.278 -7.216 -3.546 1.00 15.27 C ATOM 0 H LEU A 15 3.691 -8.752 -1.280 1.00 8.29 H new ATOM 0 HA LEU A 15 2.578 -8.797 -4.003 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.275 -6.453 -2.186 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.728 -6.343 -3.847 1.00 11.08 H new ATOM 0 HG LEU A 15 1.173 -7.353 -1.538 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.250 -5.337 -1.787 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.424 -4.940 -1.329 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.883 -4.711 -3.009 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.753 -7.108 -3.208 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.434 -6.607 -4.436 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.474 -8.262 -3.783 1.00 15.27 H new ATOM 256 N GLU A 16 4.911 -8.469 -4.868 1.00 11.04 N ATOM 257 CA GLU A 16 6.153 -8.165 -5.482 1.00 11.50 C ATOM 258 C GLU A 16 6.195 -6.753 -5.914 1.00 10.13 C ATOM 259 O GLU A 16 5.448 -6.330 -6.789 1.00 9.83 O ATOM 260 CB GLU A 16 6.399 -9.093 -6.712 1.00 17.22 C ATOM 261 CG GLU A 16 7.649 -9.034 -7.585 1.00 23.33 C ATOM 262 CD GLU A 16 8.939 -9.525 -7.021 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.083 -10.738 -6.819 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.819 -8.640 -6.844 1.00 28.86 O ATOM 0 H GLU A 16 4.237 -8.875 -5.517 1.00 11.04 H new ATOM 0 HA GLU A 16 6.938 -8.332 -4.744 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.334 -10.116 -6.340 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.552 -8.943 -7.381 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.446 -9.604 -8.492 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.793 -7.996 -7.886 1.00 23.33 H new ATOM 271 N VAL A 17 7.145 -5.970 -5.381 1.00 8.99 N ATOM 272 CA VAL A 17 7.370 -4.584 -5.752 1.00 8.85 C ATOM 273 C VAL A 17 8.831 -4.380 -6.010 1.00 8.04 C ATOM 274 O VAL A 17 9.668 -5.139 -5.563 1.00 8.99 O ATOM 275 CB VAL A 17 6.889 -3.684 -4.622 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.313 -3.615 -4.523 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.476 -4.158 -3.202 1.00 10.54 C ATOM 0 H VAL A 17 7.789 -6.301 -4.663 1.00 8.99 H new ATOM 0 HA VAL A 17 6.816 -4.335 -6.657 1.00 8.85 H new ATOM 0 HB VAL A 17 7.263 -2.689 -4.863 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.028 -2.959 -3.700 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.907 -3.224 -5.456 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.916 -4.614 -4.345 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.113 -3.494 -2.418 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.149 -5.177 -2.995 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.565 -4.125 -3.229 1.00 10.54 H new ATOM 287 N GLU A 18 9.211 -3.356 -6.754 1.00 7.29 N ATOM 288 CA GLU A 18 10.587 -2.839 -6.767 1.00 7.08 C ATOM 289 C GLU A 18 10.581 -1.675 -5.789 1.00 6.45 C ATOM 290 O GLU A 18 9.502 -1.137 -5.490 1.00 5.28 O ATOM 291 CB GLU A 18 10.953 -2.409 -8.192 1.00 10.28 C ATOM 292 CG GLU A 18 11.081 -3.569 -9.197 1.00 12.65 C ATOM 293 CD GLU A 18 12.298 -4.386 -8.903 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.454 -4.020 -9.250 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.128 -5.513 -8.371 1.00 18.17 O ATOM 0 H GLU A 18 8.577 -2.850 -7.373 1.00 7.29 H new ATOM 0 HA GLU A 18 11.333 -3.577 -6.472 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.196 -1.714 -8.554 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.897 -1.865 -8.162 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.193 -4.199 -9.149 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.137 -3.174 -10.211 1.00 12.65 H new ATOM 302 N PRO A 19 11.689 -1.369 -5.225 1.00 7.24 N ATOM 303 CA PRO A 19 11.935 -0.168 -4.382 1.00 7.07 C ATOM 304 C PRO A 19 11.533 1.159 -5.047 1.00 6.65 C ATOM 305 O PRO A 19 11.048 2.082 -4.409 1.00 6.37 O ATOM 306 CB PRO A 19 13.460 -0.190 -4.121 1.00 7.61 C ATOM 307 CG PRO A 19 13.859 -1.595 -4.287 1.00 8.16 C ATOM 308 CD PRO A 19 12.935 -2.097 -5.352 1.00 7.49 C ATOM 0 HA PRO A 19 11.327 -0.213 -3.478 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.989 0.455 -4.823 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.693 0.170 -3.119 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.903 -1.683 -4.587 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.746 -2.157 -3.360 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.369 -1.944 -6.340 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.767 -3.168 -5.240 1.00 7.49 H new ATOM 316 N SER A 20 11.660 1.199 -6.343 1.00 6.80 N ATOM 317 CA SER A 20 11.348 2.424 -7.102 1.00 6.28 C ATOM 318 C SER A 20 9.921 2.392 -7.523 1.00 8.45 C ATOM 319 O SER A 20 9.438 3.222 -8.285 1.00 7.26 O ATOM 320 CB SER A 20 12.122 2.676 -8.441 1.00 8.57 C ATOM 321 OG SER A 20 13.519 2.997 -8.142 1.00 11.13 O ATOM 0 H SER A 20 11.974 0.414 -6.913 1.00 6.80 H new ATOM 0 HA SER A 20 11.634 3.206 -6.398 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.068 1.792 -9.077 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.659 3.494 -8.993 1.00 8.57 H new ATOM 0 HG SER A 20 14.005 3.153 -8.979 1.00 11.13 H new ATOM 327 N ASP A 21 9.066 1.496 -6.992 1.00 7.50 N ATOM 328 CA ASP A 21 7.631 1.532 -7.252 1.00 7.70 C ATOM 329 C ASP A 21 7.016 2.646 -6.494 1.00 7.08 C ATOM 330 O ASP A 21 7.388 2.824 -5.308 1.00 8.11 O ATOM 331 CB ASP A 21 6.943 0.165 -6.938 1.00 11.00 C ATOM 332 CG ASP A 21 7.206 -0.773 -8.045 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.334 -0.354 -9.224 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.184 -2.035 -7.809 1.00 18.03 O ATOM 0 H ASP A 21 9.357 0.736 -6.377 1.00 7.50 H new ATOM 0 HA ASP A 21 7.478 1.708 -8.317 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.325 -0.242 -6.002 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.870 0.305 -6.811 1.00 11.00 H new ATOM 339 N THR A 22 6.054 3.415 -7.155 1.00 5.37 N ATOM 340 CA THR A 22 5.183 4.356 -6.401 1.00 6.01 C ATOM 341 C THR A 22 4.241 3.634 -5.429 1.00 8.01 C ATOM 342 O THR A 22 3.848 2.479 -5.563 1.00 8.11 O ATOM 343 CB THR A 22 4.456 5.360 -7.252 1.00 8.92 C ATOM 344 OG1 THR A 22 3.411 4.871 -8.020 1.00 10.22 O ATOM 345 CG2 THR A 22 5.492 5.983 -8.193 1.00 9.65 C ATOM 0 H THR A 22 5.886 3.388 -8.161 1.00 5.37 H new ATOM 0 HA THR A 22 5.878 4.947 -5.805 1.00 6.01 H new ATOM 0 HB THR A 22 3.991 6.064 -6.562 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.219 5.498 -8.748 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.006 6.721 -8.832 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.271 6.469 -7.606 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.936 5.204 -8.812 1.00 9.65 H new ATOM 353 N ILE A 23 3.766 4.364 -4.427 1.00 8.32 N ATOM 354 CA ILE A 23 2.602 4.012 -3.657 1.00 9.92 C ATOM 355 C ILE A 23 1.286 3.750 -4.559 1.00 10.01 C ATOM 356 O ILE A 23 0.513 2.808 -4.406 1.00 8.71 O ATOM 357 CB ILE A 23 2.304 5.011 -2.551 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.554 5.258 -1.624 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.059 4.625 -1.681 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.321 3.982 -1.095 1.00 12.30 C ATOM 0 H ILE A 23 4.198 5.238 -4.128 1.00 8.32 H new ATOM 0 HA ILE A 23 2.860 3.062 -3.188 1.00 9.92 H new ATOM 0 HB ILE A 23 2.062 5.940 -3.068 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.265 5.877 -2.172 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.226 5.837 -0.761 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.904 5.381 -0.911 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.175 4.568 -2.316 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.231 3.657 -1.210 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.158 4.294 -0.470 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.640 3.365 -0.508 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.695 3.405 -1.941 1.00 12.30 H new ATOM 372 N GLU A 24 1.119 4.606 -5.549 1.00 9.54 N ATOM 373 CA GLU A 24 0.161 4.363 -6.588 1.00 11.81 C ATOM 374 C GLU A 24 0.366 3.100 -7.370 1.00 11.14 C ATOM 375 O GLU A 24 -0.529 2.446 -7.755 1.00 10.62 O ATOM 376 CB GLU A 24 0.147 5.600 -7.491 1.00 19.24 C ATOM 377 CG GLU A 24 -1.051 5.647 -8.382 1.00 27.76 C ATOM 378 CD GLU A 24 -1.128 6.935 -9.063 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.249 7.315 -9.921 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.204 7.635 -8.947 1.00 36.51 O ATOM 0 H GLU A 24 1.641 5.477 -5.648 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.808 4.199 -6.117 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.171 6.497 -6.872 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.050 5.610 -8.101 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.998 4.843 -9.116 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.955 5.484 -7.795 1.00 27.76 H new ATOM 387 N ASN A 25 1.653 2.664 -7.653 1.00 9.43 N ATOM 388 CA ASN A 25 2.032 1.324 -8.113 1.00 10.96 C ATOM 389 C ASN A 25 1.712 0.181 -7.155 1.00 9.68 C ATOM 390 O ASN A 25 1.203 -0.864 -7.609 1.00 9.33 O ATOM 391 CB ASN A 25 3.516 1.314 -8.598 1.00 16.78 C ATOM 392 CG ASN A 25 3.870 2.160 -9.848 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.816 2.913 -9.791 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.188 2.008 -10.992 1.00 24.70 N ATOM 0 H ASN A 25 2.460 3.280 -7.554 1.00 9.43 H new ATOM 0 HA ASN A 25 1.383 1.111 -8.962 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.141 1.656 -7.773 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.795 0.280 -8.802 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.465 2.529 -11.824 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.392 1.371 -11.031 1.00 24.70 H new ATOM 401 N VAL A 26 1.920 0.383 -5.826 1.00 6.52 N ATOM 402 CA VAL A 26 1.502 -0.503 -4.775 1.00 5.53 C ATOM 403 C VAL A 26 -0.009 -0.684 -4.753 1.00 4.42 C ATOM 404 O VAL A 26 -0.505 -1.785 -4.692 1.00 3.40 O ATOM 405 CB VAL A 26 2.019 -0.159 -3.399 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.687 -1.265 -2.307 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.548 -0.054 -3.368 1.00 8.12 C ATOM 0 H VAL A 26 2.405 1.208 -5.474 1.00 6.52 H new ATOM 0 HA VAL A 26 1.972 -1.453 -5.029 1.00 5.53 H new ATOM 0 HB VAL A 26 1.526 0.786 -3.173 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.087 -0.955 -1.342 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.607 -1.387 -2.230 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.140 -2.213 -2.600 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.875 0.195 -2.359 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.984 -1.007 -3.666 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.873 0.725 -4.057 1.00 8.12 H new ATOM 417 N LYS A 27 -0.770 0.397 -4.907 1.00 2.64 N ATOM 418 CA LYS A 27 -2.204 0.367 -4.894 1.00 4.14 C ATOM 419 C LYS A 27 -2.743 -0.469 -6.008 1.00 5.58 C ATOM 420 O LYS A 27 -3.603 -1.385 -5.888 1.00 4.11 O ATOM 421 CB LYS A 27 -2.870 1.758 -4.956 1.00 3.97 C ATOM 422 CG LYS A 27 -2.719 2.569 -3.659 1.00 7.45 C ATOM 423 CD LYS A 27 -3.397 3.965 -3.721 1.00 9.02 C ATOM 424 CE LYS A 27 -3.577 4.627 -2.345 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.387 5.860 -2.523 1.00 15.47 N ATOM 0 H LYS A 27 -0.385 1.331 -5.046 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.456 -0.073 -3.929 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.436 2.323 -5.781 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.930 1.635 -5.177 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.148 2.002 -2.833 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.659 2.698 -3.441 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.800 4.621 -4.355 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.373 3.864 -4.196 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.073 3.943 -1.656 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.607 4.869 -1.910 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.963 6.022 -1.673 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.755 6.672 -2.673 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.010 5.750 -3.348 1.00 15.47 H new ATOM 439 N ALA A 28 -2.160 -0.287 -7.171 1.00 6.61 N ATOM 440 CA ALA A 28 -2.515 -1.043 -8.381 1.00 7.74 C ATOM 441 C ALA A 28 -2.447 -2.561 -8.343 1.00 9.17 C ATOM 442 O ALA A 28 -3.184 -3.355 -8.951 1.00 11.45 O ATOM 443 CB ALA A 28 -1.536 -0.617 -9.508 1.00 7.68 C ATOM 0 H ALA A 28 -1.416 0.395 -7.320 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.569 -0.802 -8.521 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.774 -1.162 -10.422 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.633 0.454 -9.688 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.513 -0.843 -9.206 1.00 7.68 H new ATOM 449 N LYS A 29 -1.439 -3.030 -7.609 1.00 8.96 N ATOM 450 CA LYS A 29 -1.194 -4.480 -7.300 1.00 7.90 C ATOM 451 C LYS A 29 -2.306 -5.055 -6.305 1.00 6.92 C ATOM 452 O LYS A 29 -2.847 -6.137 -6.427 1.00 6.87 O ATOM 453 CB LYS A 29 0.203 -4.621 -6.678 1.00 10.28 C ATOM 454 CG LYS A 29 1.324 -4.304 -7.755 1.00 14.94 C ATOM 455 CD LYS A 29 2.727 -4.160 -7.259 1.00 19.69 C ATOM 456 CE LYS A 29 3.670 -3.468 -8.259 1.00 22.63 C ATOM 457 NZ LYS A 29 3.759 -4.157 -9.544 1.00 24.98 N ATOM 0 H LYS A 29 -0.740 -2.415 -7.192 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.252 -5.057 -8.223 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.301 -3.942 -5.831 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.336 -5.632 -6.293 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.309 -5.098 -8.501 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.050 -3.381 -8.266 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.717 -3.591 -6.329 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.123 -5.148 -7.024 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.326 -2.447 -8.425 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.666 -3.401 -7.821 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.409 -3.641 -10.171 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.115 -5.123 -9.396 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.816 -4.199 -9.981 1.00 24.98 H new ATOM 471 N ILE A 30 -2.728 -4.274 -5.307 1.00 4.57 N ATOM 472 CA ILE A 30 -3.796 -4.650 -4.431 1.00 5.58 C ATOM 473 C ILE A 30 -5.188 -4.628 -5.090 1.00 7.26 C ATOM 474 O ILE A 30 -6.047 -5.436 -4.730 1.00 9.46 O ATOM 475 CB ILE A 30 -3.791 -3.660 -3.257 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.391 -3.670 -2.460 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.026 -3.750 -2.365 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.235 -2.337 -1.637 1.00 2.00 C ATOM 0 H ILE A 30 -2.324 -3.361 -5.098 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.623 -5.681 -4.123 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.870 -2.666 -3.698 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.350 -4.529 -1.790 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.563 -3.774 -3.162 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.947 -3.020 -1.560 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.918 -3.543 -2.956 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.096 -4.752 -1.941 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.286 -2.350 -1.100 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.256 -1.485 -2.317 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.055 -2.252 -0.923 1.00 2.00 H new ATOM 490 N GLN A 31 -5.496 -3.779 -6.104 1.00 7.06 N ATOM 491 CA GLN A 31 -6.687 -3.859 -6.916 1.00 8.67 C ATOM 492 C GLN A 31 -6.716 -5.200 -7.665 1.00 10.90 C ATOM 493 O GLN A 31 -7.678 -5.911 -7.749 1.00 9.63 O ATOM 494 CB GLN A 31 -6.720 -2.642 -7.868 1.00 9.12 C ATOM 495 CG GLN A 31 -8.115 -2.507 -8.562 1.00 10.76 C ATOM 496 CD GLN A 31 -8.283 -1.286 -9.492 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.291 -0.772 -9.975 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.537 -0.855 -9.780 1.00 14.76 N ATOM 0 H GLN A 31 -4.888 -3.004 -6.368 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.584 -3.825 -6.298 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.499 -1.733 -7.309 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.943 -2.747 -8.625 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.301 -3.411 -9.142 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.882 -2.461 -7.789 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.344 -1.312 -9.355 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.673 -0.074 -10.422 1.00 14.76 H new ATOM 507 N ASP A 32 -5.556 -5.575 -8.276 1.00 10.93 N ATOM 508 CA ASP A 32 -5.399 -6.863 -8.968 1.00 14.01 C ATOM 509 C ASP A 32 -5.650 -8.003 -8.014 1.00 14.04 C ATOM 510 O ASP A 32 -6.242 -9.029 -8.361 1.00 13.39 O ATOM 511 CB ASP A 32 -4.020 -6.901 -9.621 1.00 18.01 C ATOM 512 CG ASP A 32 -3.717 -8.132 -10.460 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.469 -8.416 -11.452 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.726 -8.860 -10.150 1.00 25.17 O ATOM 0 H ASP A 32 -4.719 -4.992 -8.296 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.139 -6.974 -9.761 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.914 -6.019 -10.253 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.266 -6.824 -8.838 1.00 18.01 H new ATOM 519 N LYS A 33 -5.336 -7.802 -6.690 1.00 14.22 N ATOM 520 CA LYS A 33 -5.530 -8.817 -5.671 1.00 14.00 C ATOM 521 C LYS A 33 -7.057 -8.817 -5.187 1.00 12.37 C ATOM 522 O LYS A 33 -7.690 -9.856 -5.138 1.00 12.17 O ATOM 523 CB LYS A 33 -4.581 -8.622 -4.504 1.00 18.62 C ATOM 524 CG LYS A 33 -3.139 -8.887 -4.837 1.00 24.00 C ATOM 525 CD LYS A 33 -2.776 -10.273 -4.617 1.00 27.61 C ATOM 526 CE LYS A 33 -1.282 -10.577 -4.641 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.010 -11.994 -4.788 1.00 30.06 N ATOM 0 H LYS A 33 -4.947 -6.929 -6.333 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.302 -9.790 -6.105 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.677 -7.600 -4.138 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.882 -9.281 -3.690 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.954 -8.625 -5.879 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.503 -8.245 -4.228 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.176 -10.586 -3.653 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.264 -10.882 -5.377 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.816 -10.033 -5.463 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.825 -10.215 -3.720 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.018 -12.151 -4.799 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.431 -12.513 -3.991 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.422 -12.336 -5.680 1.00 30.06 H new ATOM 541 N GLU A 34 -7.593 -7.720 -4.795 1.00 10.11 N ATOM 542 CA GLU A 34 -8.807 -7.693 -4.007 1.00 10.07 C ATOM 543 C GLU A 34 -9.903 -6.912 -4.722 1.00 9.32 C ATOM 544 O GLU A 34 -10.987 -6.816 -4.169 1.00 11.61 O ATOM 545 CB GLU A 34 -8.418 -6.951 -2.760 1.00 14.77 C ATOM 546 CG GLU A 34 -7.387 -7.680 -1.874 1.00 18.75 C ATOM 547 CD GLU A 34 -7.928 -8.955 -1.298 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.015 -8.906 -0.680 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.177 -9.989 -1.412 1.00 25.19 O ATOM 0 H GLU A 34 -7.211 -6.798 -5.005 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.191 -8.696 -3.821 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.012 -5.980 -3.043 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.315 -6.762 -2.170 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.497 -7.900 -2.463 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.078 -7.020 -1.063 1.00 18.75 H new ATOM 556 N GLY A 35 -9.755 -6.315 -5.904 1.00 7.22 N ATOM 557 CA GLY A 35 -10.808 -5.581 -6.602 1.00 6.29 C ATOM 558 C GLY A 35 -11.030 -4.121 -6.130 1.00 6.93 C ATOM 559 O GLY A 35 -11.979 -3.505 -6.511 1.00 7.41 O ATOM 0 H GLY A 35 -8.873 -6.330 -6.417 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.574 -5.568 -7.666 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.744 -6.127 -6.488 1.00 6.29 H new ATOM 563 N ILE A 36 -10.228 -3.599 -5.189 1.00 5.86 N ATOM 564 CA ILE A 36 -10.458 -2.310 -4.553 1.00 6.07 C ATOM 565 C ILE A 36 -9.756 -1.221 -5.381 1.00 6.36 C ATOM 566 O ILE A 36 -8.523 -1.272 -5.455 1.00 6.18 O ATOM 567 CB ILE A 36 -9.978 -2.371 -3.137 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.600 -3.463 -2.295 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.031 -0.965 -2.503 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.936 -3.619 -0.946 1.00 9.49 C ATOM 0 H ILE A 36 -9.392 -4.074 -4.850 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.519 -2.063 -4.520 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.934 -2.684 -3.166 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.658 -3.244 -2.150 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.541 -4.408 -2.834 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.680 -1.017 -1.472 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.393 -0.286 -3.069 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.057 -0.597 -2.519 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.427 -4.417 -0.389 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.884 -3.867 -1.085 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.018 -2.685 -0.390 1.00 9.49 H new ATOM 582 N PRO A 37 -10.429 -0.269 -6.027 1.00 8.65 N ATOM 583 CA PRO A 37 -9.787 0.825 -6.702 1.00 9.18 C ATOM 584 C PRO A 37 -8.791 1.605 -5.906 1.00 9.85 C ATOM 585 O PRO A 37 -9.117 1.805 -4.745 1.00 8.51 O ATOM 586 CB PRO A 37 -10.964 1.707 -7.178 1.00 11.42 C ATOM 587 CG PRO A 37 -12.172 0.778 -7.108 1.00 9.27 C ATOM 588 CD PRO A 37 -11.840 -0.068 -5.934 1.00 8.33 C ATOM 0 HA PRO A 37 -9.159 0.442 -7.506 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.094 2.579 -6.538 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.802 2.076 -8.191 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.102 1.328 -6.965 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.287 0.188 -8.017 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.110 0.425 -5.000 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.379 -1.015 -5.962 1.00 8.33 H new ATOM 596 N PRO A 38 -7.621 2.091 -6.452 1.00 8.71 N ATOM 597 CA PRO A 38 -6.578 2.971 -5.827 1.00 9.08 C ATOM 598 C PRO A 38 -7.194 4.113 -5.080 1.00 9.28 C ATOM 599 O PRO A 38 -6.753 4.311 -3.955 1.00 6.50 O ATOM 600 CB PRO A 38 -5.680 3.347 -7.008 1.00 10.31 C ATOM 601 CG PRO A 38 -5.726 2.081 -7.888 1.00 10.81 C ATOM 602 CD PRO A 38 -7.186 1.680 -7.832 1.00 12.00 C ATOM 0 HA PRO A 38 -5.988 2.492 -5.045 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.055 4.222 -7.539 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.665 3.580 -6.686 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.403 2.287 -8.908 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.077 1.296 -7.500 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.769 2.185 -8.602 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.312 0.609 -7.988 1.00 12.00 H new ATOM 610 N ASP A 39 -8.274 4.793 -5.578 1.00 11.20 N ATOM 611 CA ASP A 39 -8.809 5.942 -5.011 1.00 14.96 C ATOM 612 C ASP A 39 -9.603 5.561 -3.760 1.00 13.99 C ATOM 613 O ASP A 39 -9.947 6.427 -2.952 1.00 13.75 O ATOM 614 CB ASP A 39 -9.765 6.697 -5.967 1.00 24.16 C ATOM 615 CG ASP A 39 -8.953 7.454 -6.977 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.338 8.472 -6.511 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.014 7.200 -8.191 1.00 35.55 O ATOM 0 H ASP A 39 -8.769 4.494 -6.418 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.971 6.599 -4.779 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.428 5.993 -6.469 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.397 7.383 -5.403 1.00 24.16 H new ATOM 622 N GLN A 40 -9.933 4.277 -3.553 1.00 11.60 N ATOM 623 CA GLN A 40 -10.643 3.739 -2.417 1.00 10.76 C ATOM 624 C GLN A 40 -9.684 3.157 -1.377 1.00 8.01 C ATOM 625 O GLN A 40 -10.154 2.454 -0.463 1.00 8.96 O ATOM 626 CB GLN A 40 -11.748 2.711 -2.848 1.00 11.14 C ATOM 627 CG GLN A 40 -12.880 3.406 -3.626 1.00 14.85 C ATOM 628 CD GLN A 40 -14.161 2.623 -3.483 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.474 1.749 -4.314 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.917 2.967 -2.426 1.00 18.16 N ATOM 0 H GLN A 40 -9.688 3.552 -4.227 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.163 4.569 -1.939 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.303 1.932 -3.467 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.157 2.221 -1.965 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.020 4.420 -3.252 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.611 3.489 -4.679 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.597 3.693 -1.785 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.810 2.502 -2.265 1.00 18.16 H new ATOM 639 N GLN A 41 -8.337 3.407 -1.488 1.00 6.52 N ATOM 640 CA GLN A 41 -7.367 2.746 -0.624 1.00 3.87 C ATOM 641 C GLN A 41 -6.607 3.868 0.151 1.00 4.79 C ATOM 642 O GLN A 41 -6.247 4.946 -0.364 1.00 6.34 O ATOM 643 CB GLN A 41 -6.328 1.870 -1.384 1.00 4.20 C ATOM 644 CG GLN A 41 -6.895 0.606 -2.066 1.00 3.20 C ATOM 645 CD GLN A 41 -5.835 -0.040 -2.807 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.691 -0.143 -2.386 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.115 -0.645 -4.023 1.00 7.13 N ATOM 0 H GLN A 41 -7.930 4.054 -2.163 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.913 2.065 0.029 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.846 2.486 -2.143 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.553 1.565 -0.681 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.302 -0.075 -1.319 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.714 0.873 -2.734 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.054 -0.588 -4.417 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.382 -1.147 -4.524 1.00 7.13 H new ATOM 656 N ARG A 42 -6.398 3.525 1.431 1.00 5.73 N ATOM 657 CA ARG A 42 -5.416 4.204 2.239 1.00 6.97 C ATOM 658 C ARG A 42 -4.359 3.171 2.539 1.00 7.15 C ATOM 659 O ARG A 42 -4.696 2.026 2.842 1.00 7.33 O ATOM 660 CB ARG A 42 -5.954 4.867 3.562 1.00 13.23 C ATOM 661 CG ARG A 42 -6.785 6.122 3.212 1.00 21.27 C ATOM 662 CD ARG A 42 -7.239 6.915 4.516 1.00 26.14 C ATOM 663 NE ARG A 42 -7.820 8.249 4.068 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.070 8.665 4.098 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.060 7.916 4.609 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.298 9.902 3.659 1.00 36.39 N ATOM 0 H ARG A 42 -6.903 2.781 1.913 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.040 5.061 1.681 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.567 4.155 4.114 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.120 5.139 4.209 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.197 6.780 2.573 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.666 5.827 2.641 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.981 6.342 5.073 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.391 7.072 5.183 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.146 8.915 3.691 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.856 6.992 4.991 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.016 8.271 4.616 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.524 10.475 3.323 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.247 10.276 3.659 1.00 36.39 H new ATOM 680 N LEU A 43 -3.073 3.554 2.406 1.00 4.65 N ATOM 681 CA LEU A 43 -1.902 2.762 2.729 1.00 3.51 C ATOM 682 C LEU A 43 -1.064 3.349 3.899 1.00 5.56 C ATOM 683 O LEU A 43 -0.611 4.508 3.810 1.00 4.19 O ATOM 684 CB LEU A 43 -1.116 2.414 1.476 1.00 3.74 C ATOM 685 CG LEU A 43 -1.803 1.577 0.402 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.779 1.170 -0.683 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.676 0.438 0.738 1.00 6.41 C ATOM 0 H LEU A 43 -2.826 4.477 2.050 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.243 1.809 3.133 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.794 3.348 1.015 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.215 1.884 1.785 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.560 2.286 0.067 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.276 0.572 -1.447 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.358 2.065 -1.140 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.020 0.585 -0.228 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.057 -0.012 -0.179 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.106 -0.305 1.297 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.511 0.787 1.345 1.00 6.41 H new ATOM 699 N ILE A 44 -0.851 2.572 4.987 1.00 4.58 N ATOM 700 CA ILE A 44 -0.230 2.883 6.250 1.00 5.55 C ATOM 701 C ILE A 44 1.139 2.208 6.351 1.00 5.46 C ATOM 702 O ILE A 44 1.267 1.004 6.184 1.00 6.04 O ATOM 703 CB ILE A 44 -1.062 2.749 7.550 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.554 3.141 7.307 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.430 3.418 8.816 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.792 4.596 6.944 1.00 13.90 C ATOM 0 H ILE A 44 -1.156 1.599 4.975 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.124 3.967 6.208 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.042 1.690 7.807 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.952 2.515 6.508 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.124 2.910 8.207 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.087 3.269 9.673 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.540 2.966 9.020 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.302 4.486 8.638 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.859 4.764 6.796 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.432 5.236 7.750 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.256 4.834 6.025 1.00 13.90 H new ATOM 718 N PHE A 45 2.169 2.975 6.848 1.00 6.75 N ATOM 719 CA PHE A 45 3.448 2.409 7.286 1.00 4.70 C ATOM 720 C PHE A 45 3.990 3.064 8.544 1.00 6.34 C ATOM 721 O PHE A 45 4.251 4.248 8.580 1.00 5.45 O ATOM 722 CB PHE A 45 4.531 2.557 6.172 1.00 5.51 C ATOM 723 CG PHE A 45 5.694 1.743 6.576 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.660 0.328 6.510 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.925 2.353 6.968 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.809 -0.440 6.677 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.060 1.593 7.176 1.00 6.64 C ATOM 728 CZ PHE A 45 8.038 0.174 7.076 1.00 6.84 C ATOM 0 H PHE A 45 2.114 3.989 6.946 1.00 6.75 H new ATOM 0 HA PHE A 45 3.243 1.360 7.498 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.142 2.220 5.211 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.817 3.602 6.051 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.718 -0.168 6.325 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.969 3.424 7.104 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.772 -1.505 6.504 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.988 2.089 7.421 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.915 -0.417 7.293 1.00 6.84 H new ATOM 738 N ALA A 46 4.204 2.322 9.625 1.00 6.53 N ATOM 739 CA ALA A 46 4.715 2.851 10.922 1.00 7.15 C ATOM 740 C ALA A 46 3.936 3.966 11.524 1.00 9.00 C ATOM 741 O ALA A 46 4.502 4.868 12.084 1.00 11.15 O ATOM 742 CB ALA A 46 6.228 3.025 10.878 1.00 8.99 C ATOM 0 H ALA A 46 4.030 1.317 9.644 1.00 6.53 H new ATOM 0 HA ALA A 46 4.523 2.081 11.669 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.578 3.412 11.835 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.699 2.062 10.682 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.491 3.726 10.086 1.00 8.99 H new ATOM 748 N GLY A 47 2.627 4.008 11.295 1.00 9.35 N ATOM 749 CA GLY A 47 1.749 5.072 11.727 1.00 11.68 C ATOM 750 C GLY A 47 1.786 6.382 10.812 1.00 11.14 C ATOM 751 O GLY A 47 1.187 7.435 11.137 1.00 13.93 O ATOM 0 H GLY A 47 2.138 3.272 10.785 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.727 4.693 11.754 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.013 5.351 12.747 1.00 11.68 H new ATOM 755 N LYS A 48 2.493 6.267 9.620 1.00 10.47 N ATOM 756 CA LYS A 48 2.430 7.240 8.532 1.00 8.82 C ATOM 757 C LYS A 48 1.578 6.763 7.388 1.00 7.68 C ATOM 758 O LYS A 48 1.711 5.626 6.960 1.00 6.47 O ATOM 759 CB LYS A 48 3.825 7.493 8.028 1.00 9.74 C ATOM 760 CG LYS A 48 3.930 8.712 7.006 1.00 14.14 C ATOM 761 CD LYS A 48 5.385 8.913 6.562 1.00 16.32 C ATOM 762 CE LYS A 48 5.733 10.287 6.159 1.00 20.04 C ATOM 763 NZ LYS A 48 5.861 11.253 7.261 1.00 23.92 N ATOM 0 H LYS A 48 3.114 5.482 9.422 1.00 10.47 H new ATOM 0 HA LYS A 48 1.979 8.151 8.924 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.479 7.687 8.878 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.194 6.590 7.541 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.301 8.521 6.137 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.557 9.622 7.476 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.042 8.613 7.378 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.589 8.243 5.726 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.675 10.260 5.611 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.972 10.649 5.467 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.107 12.188 6.877 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.958 11.316 7.774 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.608 10.939 7.913 1.00 23.92 H new ATOM 777 N GLN A 49 0.651 7.635 6.881 1.00 8.89 N ATOM 778 CA GLN A 49 -0.214 7.553 5.772 1.00 7.18 C ATOM 779 C GLN A 49 0.542 7.949 4.505 1.00 8.23 C ATOM 780 O GLN A 49 0.999 9.081 4.328 1.00 9.70 O ATOM 781 CB GLN A 49 -1.510 8.406 5.924 1.00 11.67 C ATOM 782 CG GLN A 49 -2.502 8.138 4.819 1.00 15.82 C ATOM 783 CD GLN A 49 -3.564 9.288 4.820 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.566 9.243 5.543 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.298 10.365 4.069 1.00 20.67 N ATOM 0 H GLN A 49 0.515 8.530 7.351 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.547 6.517 5.706 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.974 8.190 6.886 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.248 9.464 5.926 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.994 8.092 3.856 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.987 7.174 4.970 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.466 10.383 3.479 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.927 11.167 4.087 1.00 20.67 H new ATOM 794 N LEU A 50 0.707 7.002 3.650 1.00 6.51 N ATOM 795 CA LEU A 50 1.437 7.006 2.388 1.00 7.41 C ATOM 796 C LEU A 50 0.746 7.742 1.267 1.00 8.27 C ATOM 797 O LEU A 50 -0.466 7.898 1.263 1.00 8.34 O ATOM 798 CB LEU A 50 1.750 5.550 1.988 1.00 7.13 C ATOM 799 CG LEU A 50 2.506 4.725 3.075 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.579 3.289 2.583 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.900 5.334 3.390 1.00 9.11 C ATOM 0 H LEU A 50 0.291 6.087 3.821 1.00 6.51 H new ATOM 0 HA LEU A 50 2.358 7.565 2.555 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.814 5.043 1.752 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.347 5.558 1.076 1.00 7.13 H new ATOM 0 HG LEU A 50 1.971 4.753 4.024 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.103 2.679 3.319 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.570 2.901 2.442 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.117 3.256 1.635 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.396 4.732 4.151 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.506 5.344 2.484 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.777 6.353 3.756 1.00 9.11 H new ATOM 813 N GLU A 51 1.526 8.374 0.375 1.00 9.43 N ATOM 814 CA GLU A 51 1.042 9.371 -0.598 1.00 11.90 C ATOM 815 C GLU A 51 1.373 8.946 -1.997 1.00 11.49 C ATOM 816 O GLU A 51 2.504 8.534 -2.328 1.00 9.88 O ATOM 817 CB GLU A 51 1.746 10.748 -0.310 1.00 16.56 C ATOM 818 CG GLU A 51 0.977 11.876 -1.127 1.00 26.06 C ATOM 819 CD GLU A 51 1.264 13.292 -0.614 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.477 13.672 -0.576 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.287 13.990 -0.216 1.00 32.13 O ATOM 0 H GLU A 51 2.530 8.204 0.307 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.040 9.462 -0.500 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.726 10.970 0.757 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.794 10.710 -0.608 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.260 11.812 -2.178 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.095 11.687 -1.074 1.00 26.06 H new ATOM 828 N ASP A 52 0.334 8.951 -2.836 1.00 12.71 N ATOM 829 CA ASP A 52 0.198 8.310 -4.124 1.00 16.56 C ATOM 830 C ASP A 52 1.430 8.478 -5.083 1.00 15.83 C ATOM 831 O ASP A 52 1.972 7.445 -5.500 1.00 17.21 O ATOM 832 CB ASP A 52 -1.100 8.683 -4.980 1.00 21.05 C ATOM 833 CG ASP A 52 -2.431 8.388 -4.307 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.493 7.829 -3.206 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.491 8.686 -4.912 1.00 28.37 O ATOM 0 H ASP A 52 -0.516 9.461 -2.594 1.00 12.71 H new ATOM 0 HA ASP A 52 0.110 7.277 -3.788 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.062 9.745 -5.222 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.061 8.139 -5.924 1.00 21.05 H new ATOM 840 N GLY A 53 1.954 9.723 -5.359 1.00 15.00 N ATOM 841 CA GLY A 53 2.973 10.042 -6.264 1.00 11.77 C ATOM 842 C GLY A 53 4.369 9.684 -5.859 1.00 11.10 C ATOM 843 O GLY A 53 5.323 9.922 -6.605 1.00 11.25 O ATOM 0 H GLY A 53 1.603 10.554 -4.883 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.755 9.546 -7.210 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.938 11.115 -6.451 1.00 11.77 H new ATOM 847 N ARG A 54 4.631 9.140 -4.691 1.00 8.53 N ATOM 848 CA ARG A 54 5.930 9.005 -4.000 1.00 9.05 C ATOM 849 C ARG A 54 6.263 7.499 -4.237 1.00 8.96 C ATOM 850 O ARG A 54 5.368 6.688 -4.499 1.00 11.60 O ATOM 851 CB ARG A 54 5.884 9.262 -2.512 1.00 7.97 C ATOM 852 CG ARG A 54 5.097 10.449 -2.040 1.00 9.62 C ATOM 853 CD ARG A 54 5.927 11.713 -2.176 1.00 12.20 C ATOM 854 NE ARG A 54 5.046 12.847 -1.876 1.00 18.23 N ATOM 855 CZ ARG A 54 5.284 14.175 -2.043 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.457 14.656 -2.497 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.385 15.088 -1.646 1.00 23.38 N ATOM 0 H ARG A 54 3.878 8.737 -4.133 1.00 8.53 H new ATOM 0 HA ARG A 54 6.649 9.732 -4.377 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.476 8.374 -2.029 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.909 9.375 -2.158 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.180 10.542 -2.622 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.801 10.309 -1.000 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.774 11.692 -1.490 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.334 11.799 -3.183 1.00 12.20 H new ATOM 0 HE ARG A 54 4.133 12.607 -1.491 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.214 14.015 -2.732 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.588 15.662 -2.606 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.511 14.789 -1.213 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.575 16.082 -1.777 1.00 23.38 H new ATOM 871 N THR A 55 7.545 7.115 -3.976 1.00 9.05 N ATOM 872 CA THR A 55 8.151 5.755 -4.067 1.00 9.03 C ATOM 873 C THR A 55 8.335 5.025 -2.741 1.00 8.15 C ATOM 874 O THR A 55 8.539 5.592 -1.696 1.00 5.91 O ATOM 875 CB THR A 55 9.386 5.631 -4.975 1.00 11.15 C ATOM 876 OG1 THR A 55 10.536 6.189 -4.322 1.00 11.95 O ATOM 877 CG2 THR A 55 9.233 6.364 -6.265 1.00 11.71 C ATOM 0 H THR A 55 8.235 7.802 -3.673 1.00 9.05 H new ATOM 0 HA THR A 55 7.359 5.216 -4.587 1.00 9.03 H new ATOM 0 HB THR A 55 9.502 4.566 -5.175 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.266 6.969 -3.794 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.136 6.240 -6.863 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.378 5.965 -6.811 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.073 7.423 -6.065 1.00 11.71 H new ATOM 885 N LEU A 56 8.437 3.694 -2.760 1.00 6.91 N ATOM 886 CA LEU A 56 8.764 2.905 -1.623 1.00 8.29 C ATOM 887 C LEU A 56 10.172 3.222 -1.022 1.00 8.05 C ATOM 888 O LEU A 56 10.439 3.166 0.151 1.00 10.17 O ATOM 889 CB LEU A 56 8.617 1.426 -2.034 1.00 6.60 C ATOM 890 CG LEU A 56 7.221 0.794 -2.065 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.280 -0.556 -2.781 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.610 0.705 -0.615 1.00 8.64 C ATOM 0 H LEU A 56 8.285 3.141 -3.604 1.00 6.91 H new ATOM 0 HA LEU A 56 8.078 3.145 -0.811 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.048 1.318 -3.029 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.230 0.834 -1.354 1.00 6.60 H new ATOM 0 HG LEU A 56 6.543 1.430 -2.635 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.285 -1.001 -2.800 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.633 -0.411 -3.802 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.964 -1.219 -2.251 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.619 0.253 -0.665 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.256 0.094 0.015 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.531 1.706 -0.191 1.00 8.64 H new ATOM 904 N SER A 57 11.119 3.651 -1.919 1.00 8.92 N ATOM 905 CA SER A 57 12.409 4.137 -1.484 1.00 9.00 C ATOM 906 C SER A 57 12.345 5.421 -0.725 1.00 9.44 C ATOM 907 O SER A 57 13.105 5.624 0.217 1.00 10.91 O ATOM 908 CB SER A 57 13.344 4.350 -2.727 1.00 10.32 C ATOM 909 OG SER A 57 14.645 4.911 -2.414 1.00 13.59 O ATOM 0 H SER A 57 10.985 3.658 -2.930 1.00 8.92 H new ATOM 0 HA SER A 57 12.801 3.376 -0.810 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.487 3.392 -3.227 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.840 5.007 -3.436 1.00 10.32 H new ATOM 0 HG SER A 57 15.165 5.011 -3.239 1.00 13.59 H new ATOM 915 N ASP A 58 11.336 6.295 -1.090 1.00 9.11 N ATOM 916 CA ASP A 58 11.043 7.496 -0.312 1.00 7.91 C ATOM 917 C ASP A 58 10.707 7.218 1.095 1.00 9.12 C ATOM 918 O ASP A 58 11.164 7.901 2.051 1.00 8.61 O ATOM 919 CB ASP A 58 9.915 8.360 -0.874 1.00 8.41 C ATOM 920 CG ASP A 58 10.454 8.904 -2.183 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.417 9.680 -2.200 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.835 8.558 -3.250 1.00 11.70 O ATOM 0 H ASP A 58 10.740 6.167 -1.908 1.00 9.11 H new ATOM 0 HA ASP A 58 11.983 8.043 -0.379 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.010 7.774 -1.033 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.656 9.166 -0.188 1.00 8.41 H new ATOM 927 N TYR A 59 9.966 6.231 1.375 1.00 7.97 N ATOM 928 CA TYR A 59 9.573 5.906 2.767 1.00 8.45 C ATOM 929 C TYR A 59 10.496 4.841 3.359 1.00 10.98 C ATOM 930 O TYR A 59 10.217 4.384 4.469 1.00 12.95 O ATOM 931 CB TYR A 59 8.088 5.417 2.800 1.00 7.94 C ATOM 932 CG TYR A 59 7.174 6.465 2.238 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.842 7.563 3.010 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.491 6.351 0.998 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.832 8.461 2.710 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.550 7.290 0.628 1.00 6.52 C ATOM 937 CZ TYR A 59 5.291 8.362 1.454 1.00 6.76 C ATOM 938 OH TYR A 59 4.229 9.148 1.105 1.00 7.63 O ATOM 0 H TYR A 59 9.588 5.592 0.675 1.00 7.97 H new ATOM 0 HA TYR A 59 9.665 6.808 3.372 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.990 4.496 2.226 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.798 5.186 3.825 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.412 7.732 3.912 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.710 5.523 0.340 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.490 9.196 3.423 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.018 7.185 -0.306 1.00 6.52 H new ATOM 0 HH TYR A 59 4.482 10.092 1.181 1.00 7.63 H new ATOM 948 N ASN A 60 11.621 4.469 2.663 1.00 12.38 N ATOM 949 CA ASN A 60 12.625 3.592 3.163 1.00 13.94 C ATOM 950 C ASN A 60 12.148 2.116 3.468 1.00 14.16 C ATOM 951 O ASN A 60 12.605 1.472 4.433 1.00 14.26 O ATOM 952 CB ASN A 60 13.380 4.273 4.318 1.00 19.23 C ATOM 953 CG ASN A 60 13.969 5.512 3.858 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.933 5.524 3.119 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.420 6.664 4.315 1.00 24.09 N ATOM 0 H ASN A 60 11.817 4.804 1.720 1.00 12.38 H new ATOM 0 HA ASN A 60 13.332 3.421 2.351 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.697 4.470 5.145 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.157 3.609 4.697 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.816 7.562 4.039 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.611 6.632 4.935 1.00 24.09 H new ATOM 962 N ILE A 61 11.197 1.596 2.657 1.00 11.08 N ATOM 963 CA ILE A 61 10.607 0.329 3.019 1.00 11.78 C ATOM 964 C ILE A 61 11.450 -0.802 2.483 1.00 13.74 C ATOM 965 O ILE A 61 11.635 -0.915 1.274 1.00 14.60 O ATOM 966 CB ILE A 61 9.150 0.229 2.514 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.227 1.136 3.335 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.624 -1.236 2.537 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.915 1.615 2.626 1.00 11.42 C ATOM 0 H ILE A 61 10.850 2.022 1.797 1.00 11.08 H new ATOM 0 HA ILE A 61 10.579 0.255 4.106 1.00 11.78 H new ATOM 0 HB ILE A 61 9.147 0.565 1.477 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.950 0.607 4.247 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.793 2.017 3.638 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.596 -1.259 2.174 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.249 -1.857 1.896 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.657 -1.619 3.557 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.345 2.249 3.305 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.171 2.181 1.730 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.314 0.749 2.349 1.00 11.42 H new ATOM 981 N GLN A 62 11.996 -1.642 3.364 1.00 13.97 N ATOM 982 CA GLN A 62 12.885 -2.716 2.968 1.00 15.52 C ATOM 983 C GLN A 62 12.044 -3.993 2.643 1.00 13.94 C ATOM 984 O GLN A 62 10.813 -4.047 2.852 1.00 12.15 O ATOM 985 CB GLN A 62 13.913 -3.008 4.078 1.00 19.53 C ATOM 986 CG GLN A 62 14.929 -1.890 4.324 1.00 26.38 C ATOM 987 CD GLN A 62 16.027 -2.232 5.363 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.923 -2.067 6.590 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.188 -2.703 4.908 1.00 32.71 N ATOM 0 H GLN A 62 11.830 -1.590 4.369 1.00 13.97 H new ATOM 0 HA GLN A 62 13.435 -2.415 2.076 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.377 -3.204 5.007 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.453 -3.920 3.823 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.408 -1.638 3.378 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.396 -1.000 4.658 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.320 -2.855 3.908 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.944 -2.912 5.560 1.00 32.71 H new ATOM 998 N LYS A 63 12.639 -5.073 2.123 1.00 11.73 N ATOM 999 CA LYS A 63 11.946 -6.288 1.864 1.00 11.97 C ATOM 1000 C LYS A 63 11.530 -7.155 2.990 1.00 10.41 C ATOM 1001 O LYS A 63 12.210 -7.242 3.970 1.00 9.59 O ATOM 1002 CB LYS A 63 12.820 -7.220 0.918 1.00 13.73 C ATOM 1003 CG LYS A 63 13.990 -7.888 1.568 1.00 16.98 C ATOM 1004 CD LYS A 63 14.798 -8.614 0.536 1.00 20.19 C ATOM 1005 CE LYS A 63 15.777 -7.950 -0.515 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.884 -7.180 0.106 1.00 25.97 N ATOM 0 H LYS A 63 13.628 -5.103 1.876 1.00 11.73 H new ATOM 0 HA LYS A 63 11.021 -5.899 1.439 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.172 -7.990 0.498 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.184 -6.620 0.084 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.609 -7.147 2.073 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.644 -8.587 2.330 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.403 -9.333 1.088 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.080 -9.186 -0.051 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.199 -8.730 -1.149 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.204 -7.287 -1.164 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.485 -6.774 -0.639 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.490 -6.414 0.689 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.454 -7.812 0.704 1.00 25.97 H new ATOM 1020 N GLU A 64 10.258 -7.680 2.870 1.00 10.04 N ATOM 1021 CA GLU A 64 9.499 -8.384 3.947 1.00 10.94 C ATOM 1022 C GLU A 64 8.959 -7.557 5.123 1.00 9.74 C ATOM 1023 O GLU A 64 8.589 -8.133 6.162 1.00 9.42 O ATOM 1024 CB GLU A 64 10.221 -9.735 4.372 1.00 18.31 C ATOM 1025 CG GLU A 64 10.652 -10.706 3.236 1.00 24.16 C ATOM 1026 CD GLU A 64 11.379 -11.951 3.672 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.214 -11.890 4.595 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.061 -13.026 3.103 1.00 32.61 O ATOM 0 H GLU A 64 9.731 -7.618 1.999 1.00 10.04 H new ATOM 0 HA GLU A 64 8.554 -8.632 3.464 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.109 -9.475 4.948 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.554 -10.277 5.043 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.762 -11.004 2.683 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.291 -10.160 2.542 1.00 24.16 H new ATOM 1035 N SER A 65 8.932 -6.229 4.960 1.00 6.85 N ATOM 1036 CA SER A 65 8.163 -5.346 5.752 1.00 6.90 C ATOM 1037 C SER A 65 6.684 -5.457 5.558 1.00 4.72 C ATOM 1038 O SER A 65 6.189 -5.803 4.489 1.00 3.91 O ATOM 1039 CB SER A 65 8.616 -3.932 5.502 1.00 7.28 C ATOM 1040 OG SER A 65 9.972 -3.756 5.940 1.00 10.56 O ATOM 0 H SER A 65 9.475 -5.753 4.240 1.00 6.85 H new ATOM 0 HA SER A 65 8.337 -5.637 6.788 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.537 -3.701 4.440 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.964 -3.236 6.029 1.00 7.28 H new ATOM 0 HG SER A 65 10.575 -3.811 5.169 1.00 10.56 H new ATOM 1046 N THR A 66 5.969 -4.974 6.614 1.00 4.48 N ATOM 1047 CA THR A 66 4.506 -5.034 6.742 1.00 3.80 C ATOM 1048 C THR A 66 3.949 -3.609 6.688 1.00 4.60 C ATOM 1049 O THR A 66 4.215 -2.783 7.518 1.00 5.33 O ATOM 1050 CB THR A 66 3.972 -5.555 8.036 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.505 -6.852 8.315 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.430 -5.777 7.926 1.00 3.40 C ATOM 0 H THR A 66 6.417 -4.524 7.412 1.00 4.48 H new ATOM 0 HA THR A 66 4.210 -5.707 5.938 1.00 3.80 H new ATOM 0 HB THR A 66 4.238 -4.829 8.804 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.146 -7.177 9.167 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.049 -6.157 8.874 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.942 -4.831 7.692 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.222 -6.498 7.136 1.00 3.40 H new ATOM 1060 N LEU A 67 3.104 -3.366 5.646 1.00 4.17 N ATOM 1061 CA LEU A 67 2.280 -2.219 5.330 1.00 3.85 C ATOM 1062 C LEU A 67 0.880 -2.550 5.838 1.00 3.80 C ATOM 1063 O LEU A 67 0.576 -3.681 6.150 1.00 5.54 O ATOM 1064 CB LEU A 67 2.190 -1.884 3.823 1.00 7.18 C ATOM 1065 CG LEU A 67 3.478 -1.154 3.318 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.736 -2.011 3.332 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.228 -0.412 1.996 1.00 11.66 C ATOM 0 H LEU A 67 2.989 -4.081 4.928 1.00 4.17 H new ATOM 0 HA LEU A 67 2.729 -1.343 5.798 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.044 -2.802 3.254 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.319 -1.254 3.641 1.00 7.18 H new ATOM 0 HG LEU A 67 3.702 -0.387 4.059 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.579 -1.425 2.966 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.939 -2.343 4.350 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.592 -2.879 2.689 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.146 0.083 1.677 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.916 -1.124 1.232 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.445 0.333 2.139 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.038 -1.611 5.895 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.436 -1.757 6.379 1.00 4.17 C ATOM 1081 C HIS A 68 -2.394 -1.081 5.347 1.00 5.32 C ATOM 1082 O HIS A 68 -2.157 0.021 4.799 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.584 -1.259 7.818 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.182 -2.321 8.911 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.034 -2.336 9.673 1.00 13.74 N flip ATOM 1086 CD2 HIS A 68 -1.903 -3.417 9.399 1.00 12.79 C flip ATOM 1087 CE1 HIS A 68 -0.149 -3.360 10.638 1.00 14.75 C flip ATOM 1088 NE2 HIS A 68 -1.246 -4.020 10.360 1.00 16.30 N flip ATOM 0 H HIS A 68 0.161 -0.658 5.591 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.719 -2.808 6.435 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.969 -0.369 7.948 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.619 -0.958 7.982 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.765 -1.712 9.559 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.871 -3.725 9.033 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.535 -3.561 11.449 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.526 -1.777 5.148 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.566 -1.371 4.245 1.00 3.97 C ATOM 1098 C LEU A 69 -5.776 -0.827 5.111 1.00 5.07 C ATOM 1099 O LEU A 69 -6.128 -1.362 6.168 1.00 4.34 O ATOM 1100 CB LEU A 69 -5.165 -2.623 3.479 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.160 -2.433 2.353 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.853 -1.344 1.323 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.489 -3.779 1.699 1.00 9.96 C ATOM 0 H LEU A 69 -3.728 -2.653 5.630 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.148 -0.641 3.552 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.323 -3.184 3.073 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.642 -3.259 4.225 1.00 6.08 H new ATOM 0 HG LEU A 69 -7.046 -2.030 2.844 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.645 -1.317 0.575 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.792 -0.377 1.823 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.902 -1.561 0.836 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.205 -3.626 0.892 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.577 -4.220 1.296 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.919 -4.450 2.443 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.427 0.278 4.610 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.662 0.756 5.121 1.00 6.26 C ATOM 1117 C VAL A 70 -8.500 0.986 3.858 1.00 9.22 C ATOM 1118 O VAL A 70 -7.989 1.416 2.813 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.515 2.131 5.903 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.799 2.517 6.679 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.222 2.068 6.740 1.00 8.54 C ATOM 0 H VAL A 70 -6.065 0.832 3.834 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.092 0.054 5.836 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.411 2.962 5.205 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.642 3.464 7.194 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.630 2.617 5.981 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.030 1.741 7.409 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.097 3.002 7.288 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.285 1.239 7.445 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.368 1.918 6.080 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.838 0.746 3.965 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.739 1.003 2.891 1.00 16.06 C ATOM 1133 C LEU A 71 -11.264 2.406 3.140 1.00 18.09 C ATOM 1134 O LEU A 71 -11.435 2.800 4.310 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.848 -0.025 2.911 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.585 -0.088 1.562 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.866 -1.028 0.626 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.042 -0.511 1.667 1.00 19.57 C ATOM 0 H LEU A 71 -10.282 0.373 4.804 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.268 0.936 1.910 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.432 -1.005 3.146 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.557 0.219 3.703 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.582 0.931 1.176 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.394 -1.067 -0.327 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.849 -0.672 0.463 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.835 -2.025 1.065 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.488 -0.530 0.673 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.101 -1.505 2.110 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.583 0.198 2.294 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.414 3.186 2.031 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.961 4.545 1.977 1.00 25.83 C ATOM 1152 C ARG A 72 -13.250 4.497 1.215 1.00 27.74 C ATOM 1153 O ARG A 72 -13.351 3.964 0.115 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.978 5.468 1.201 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.424 6.925 1.094 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.296 7.732 0.526 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.723 9.194 0.601 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.887 10.216 0.296 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.675 10.091 -0.172 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.282 11.480 0.559 1.00 35.02 N ATOM 0 H ARG A 72 -11.137 2.851 1.108 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.111 4.926 2.987 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.005 5.435 1.692 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.842 5.069 0.196 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.304 7.005 0.456 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.705 7.307 2.075 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.379 7.567 1.091 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.092 7.441 -0.504 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.676 9.411 0.892 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.285 9.163 -0.337 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.118 10.921 -0.373 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.195 11.652 0.980 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.667 12.263 0.337 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.290 5.119 1.822 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.678 5.080 1.299 1.00 30.76 C ATOM 1176 C LEU A 73 -15.934 6.220 0.345 1.00 32.18 C ATOM 1177 O LEU A 73 -15.412 7.320 0.429 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.727 5.112 2.453 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.550 3.883 3.343 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.319 4.071 4.688 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.798 2.533 2.604 1.00 29.11 C ATOM 0 H LEU A 73 -14.192 5.658 2.682 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.787 4.139 0.760 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.606 6.021 3.043 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.736 5.132 2.040 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.496 3.802 3.610 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.183 3.187 5.311 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.931 4.946 5.210 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.380 4.211 4.484 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.654 1.706 3.299 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.818 2.511 2.220 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.096 2.437 1.776 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.729 6.061 -0.752 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.983 7.001 -1.840 1.00 35.33 C ATOM 1195 C ARG A 74 -17.629 8.259 -1.266 1.00 36.22 C ATOM 1196 O ARG A 74 -18.556 8.256 -0.376 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.885 6.354 -2.961 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.298 5.194 -3.743 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.959 5.513 -4.485 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.122 6.663 -5.487 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.211 7.577 -5.747 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.001 7.639 -5.133 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.538 8.589 -6.554 1.00 41.93 N ATOM 0 H ARG A 74 -17.244 5.192 -0.892 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.037 7.266 -2.313 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.810 6.013 -2.495 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.155 7.137 -3.670 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.129 4.362 -3.059 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.032 4.860 -4.476 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.192 5.773 -3.755 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.612 4.622 -5.008 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.006 6.724 -5.992 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.754 6.950 -4.423 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.340 8.375 -5.382 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.475 8.641 -6.953 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.851 9.310 -6.772 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.119 9.458 -1.734 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.568 10.771 -1.365 1.00 36.07 C ATOM 1219 C GLY A 75 -16.903 11.378 -0.144 1.00 36.16 C ATOM 1220 O GLY A 75 -17.340 12.436 0.278 1.00 36.26 O ATOM 0 H GLY A 75 -16.352 9.487 -2.406 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.410 11.439 -2.211 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.643 10.730 -1.187 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.801 10.813 0.274 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.103 11.453 1.380 1.00 36.19 C ATOM 1226 C GLY A 76 -13.629 11.055 1.446 1.00 36.20 C ATOM 1227 O GLY A 76 -13.286 9.830 1.459 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.773 11.974 1.541 1.00 0.00 O ATOM 0 H GLY A 76 -15.379 9.963 -0.100 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.180 12.535 1.277 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.591 11.186 2.317 1.00 36.19 H new TER 1232 GLY A 76