USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -170:sc= 0.0469 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.04 K(o=0.087,f=-4.1!) USER MOD Set 2.1: A 7 THR OG1 : rot -37:sc= 1.42 USER MOD Set 2.2: A 9 THR OG1 : rot -36:sc= 0.857 USER MOD Single : A 1 MET CE :methyl -115:sc= -0.0939 (180deg=-0.276) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.45 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= -0.0361 X(o=-0.036,f=0.18) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= 1.2 (180deg=1) 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= 0.0492 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.28 (180deg=0.0628) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 1.2 (180deg=1.14) USER MOD Single : A 31 GLN : amide:sc= -0.582 K(o=-0.58,f=-0.018) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 41 GLN : amide:sc= 0.36 K(o=0.36,f=-3.5!) USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= -0.0176 (180deg=-0.214) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.11 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.0513 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc=-0.00166 X(o=-0.0017,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.45 K(o=-0.45,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.832 -7.919 -5.339 1.00 9.67 N ATOM 2 CA MET A 1 10.917 -8.209 -3.894 1.00 10.38 C ATOM 3 C MET A 1 9.559 -8.346 -3.262 1.00 9.62 C ATOM 4 O MET A 1 8.574 -7.771 -3.750 1.00 9.62 O ATOM 5 CB MET A 1 11.681 -6.995 -3.129 1.00 13.77 C ATOM 6 CG MET A 1 10.937 -5.764 -2.674 1.00 16.29 C ATOM 7 SD MET A 1 11.908 -4.290 -2.264 1.00 17.17 S ATOM 8 CE MET A 1 10.593 -3.173 -1.664 1.00 16.11 C ATOM 0 H1 MET A 1 11.780 -7.983 -5.762 1.00 9.67 H new ATOM 0 H2 MET A 1 10.201 -8.609 -5.795 1.00 9.67 H new ATOM 0 H3 MET A 1 10.455 -6.960 -5.479 1.00 9.67 H new ATOM 0 HA MET A 1 11.459 -9.150 -3.797 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.155 -7.424 -2.246 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.481 -6.657 -3.788 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.230 -5.492 -3.458 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.351 -6.033 -1.796 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.505 -2.320 -2.337 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.645 -3.710 -1.633 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.843 -2.821 -0.663 1.00 16.11 H new ATOM 20 N GLN A 2 9.550 -9.205 -2.243 1.00 9.27 N ATOM 21 CA GLN A 2 8.323 -9.433 -1.455 1.00 9.07 C ATOM 22 C GLN A 2 8.112 -8.286 -0.427 1.00 8.72 C ATOM 23 O GLN A 2 9.037 -7.855 0.216 1.00 8.22 O ATOM 24 CB GLN A 2 8.544 -10.697 -0.697 1.00 14.46 C ATOM 25 CG GLN A 2 7.256 -11.236 0.040 1.00 17.01 C ATOM 26 CD GLN A 2 7.346 -12.741 0.375 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.435 -13.193 1.521 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.384 -13.523 -0.728 1.00 19.49 N ATOM 0 H GLN A 2 10.359 -9.749 -1.942 1.00 9.27 H new ATOM 0 HA GLN A 2 7.453 -9.478 -2.110 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.904 -11.463 -1.384 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.331 -10.534 0.040 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.106 -10.672 0.960 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.383 -11.059 -0.588 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.306 -13.103 -1.654 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.490 -14.533 -0.634 1.00 19.49 H new ATOM 37 N ILE A 3 6.804 -7.952 -0.227 1.00 5.87 N ATOM 38 CA ILE A 3 6.306 -7.208 0.936 1.00 5.07 C ATOM 39 C ILE A 3 5.017 -7.749 1.360 1.00 4.01 C ATOM 40 O ILE A 3 4.403 -8.500 0.586 1.00 4.61 O ATOM 41 CB ILE A 3 6.232 -5.686 0.746 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.307 -5.291 -0.449 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.626 -5.153 0.642 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.973 -3.845 -0.475 1.00 10.83 C ATOM 0 H ILE A 3 6.067 -8.202 -0.887 1.00 5.87 H new ATOM 0 HA ILE A 3 7.048 -7.351 1.722 1.00 5.07 H new ATOM 0 HB ILE A 3 5.760 -5.221 1.611 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.797 -5.561 -1.384 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.385 -5.870 -0.393 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.593 -4.072 0.507 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.174 -5.388 1.554 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.128 -5.610 -0.211 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.328 -3.636 -1.329 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.456 -3.574 0.445 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.890 -3.261 -0.561 1.00 10.83 H new ATOM 56 N PHE A 4 4.555 -7.283 2.570 1.00 4.55 N ATOM 57 CA PHE A 4 3.345 -7.737 3.250 1.00 4.68 C ATOM 58 C PHE A 4 2.377 -6.505 3.462 1.00 5.30 C ATOM 59 O PHE A 4 2.783 -5.391 3.881 1.00 5.58 O ATOM 60 CB PHE A 4 3.643 -8.311 4.640 1.00 4.83 C ATOM 61 CG PHE A 4 4.520 -9.565 4.487 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.994 -10.733 4.004 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.861 -9.542 4.954 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.787 -11.828 3.869 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.633 -10.708 4.935 1.00 10.61 C ATOM 66 CZ PHE A 4 6.117 -11.877 4.392 1.00 8.90 C ATOM 0 H PHE A 4 5.049 -6.559 3.093 1.00 4.55 H new ATOM 0 HA PHE A 4 2.900 -8.513 2.627 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.153 -7.568 5.253 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.713 -8.562 5.151 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.950 -10.784 3.731 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.286 -8.621 5.325 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.399 -12.691 3.349 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.633 -10.699 5.344 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.697 -12.787 4.366 1.00 8.90 H new ATOM 76 N VAL A 5 1.045 -6.708 3.184 1.00 4.44 N ATOM 77 CA VAL A 5 0.035 -5.572 3.389 1.00 3.87 C ATOM 78 C VAL A 5 -1.063 -6.017 4.384 1.00 4.93 C ATOM 79 O VAL A 5 -2.008 -6.796 4.070 1.00 6.84 O ATOM 80 CB VAL A 5 -0.586 -5.073 2.046 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.413 -3.860 2.297 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.585 -4.878 1.027 1.00 9.13 C ATOM 0 H VAL A 5 0.650 -7.583 2.839 1.00 4.44 H new ATOM 0 HA VAL A 5 0.573 -4.722 3.809 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.274 -5.795 1.606 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.845 -3.514 1.358 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.213 -4.103 2.997 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.787 -3.074 2.720 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.185 -4.529 0.075 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.288 -4.142 1.417 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.099 -5.827 0.878 1.00 9.13 H new ATOM 92 N LYS A 6 -1.033 -5.526 5.658 1.00 6.04 N ATOM 93 CA LYS A 6 -2.092 -5.781 6.590 1.00 6.12 C ATOM 94 C LYS A 6 -3.504 -5.317 6.296 1.00 6.57 C ATOM 95 O LYS A 6 -3.784 -4.134 6.298 1.00 5.76 O ATOM 96 CB LYS A 6 -1.720 -5.235 8.025 1.00 7.45 C ATOM 97 CG LYS A 6 -0.556 -6.097 8.562 1.00 11.12 C ATOM 98 CD LYS A 6 -0.164 -5.633 9.975 1.00 14.54 C ATOM 99 CE LYS A 6 0.795 -6.542 10.690 1.00 18.84 C ATOM 100 NZ LYS A 6 0.097 -7.664 11.396 1.00 20.55 N ATOM 0 H LYS A 6 -0.273 -4.956 6.030 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.147 -6.866 6.506 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.428 -4.186 7.972 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.580 -5.293 8.692 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.850 -7.146 8.584 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.302 -6.020 7.894 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.280 -4.640 9.907 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.069 -5.537 10.575 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.505 -6.953 9.973 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.370 -5.963 11.413 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.799 -8.264 11.874 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.562 -7.275 12.100 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.431 -8.234 10.705 1.00 20.55 H new ATOM 114 N THR A 7 -4.458 -6.272 6.162 1.00 7.41 N ATOM 115 CA THR A 7 -5.802 -5.904 6.010 1.00 7.48 C ATOM 116 C THR A 7 -6.596 -6.141 7.277 1.00 8.75 C ATOM 117 O THR A 7 -6.128 -6.724 8.245 1.00 8.58 O ATOM 118 CB THR A 7 -6.581 -6.603 4.879 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.753 -8.003 5.111 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.831 -6.502 3.574 1.00 9.17 C ATOM 0 H THR A 7 -4.280 -7.276 6.162 1.00 7.41 H new ATOM 0 HA THR A 7 -5.716 -4.848 5.754 1.00 7.48 H new ATOM 0 HB THR A 7 -7.548 -6.100 4.845 1.00 9.61 H new ATOM 0 HG1 THR A 7 -5.946 -8.366 5.533 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.398 -7.002 2.789 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.696 -5.453 3.312 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.856 -6.979 3.677 1.00 9.17 H new ATOM 128 N LEU A 8 -7.827 -5.543 7.324 1.00 9.84 N ATOM 129 CA LEU A 8 -8.892 -5.766 8.331 1.00 14.15 C ATOM 130 C LEU A 8 -10.003 -6.600 7.689 1.00 17.37 C ATOM 131 O LEU A 8 -11.126 -6.537 8.139 1.00 17.01 O ATOM 132 CB LEU A 8 -9.532 -4.449 8.817 1.00 16.63 C ATOM 133 CG LEU A 8 -8.646 -3.332 9.247 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.317 -1.957 9.433 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.971 -3.734 10.544 1.00 18.59 C ATOM 0 H LEU A 8 -8.108 -4.860 6.621 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.432 -6.266 9.184 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.166 -4.075 8.013 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.187 -4.691 9.654 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.946 -3.185 8.425 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.570 -1.227 9.747 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.762 -1.639 8.490 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.094 -2.031 10.194 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.316 -2.929 10.878 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.728 -3.925 11.304 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.383 -4.637 10.383 1.00 18.59 H new ATOM 147 N THR A 9 -9.637 -7.360 6.620 1.00 18.33 N ATOM 148 CA THR A 9 -10.533 -8.310 5.959 1.00 19.24 C ATOM 149 C THR A 9 -10.248 -9.748 6.337 1.00 19.48 C ATOM 150 O THR A 9 -11.036 -10.638 6.026 1.00 23.14 O ATOM 151 CB THR A 9 -10.457 -8.245 4.426 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.226 -8.628 3.884 1.00 20.24 O ATOM 153 CG2 THR A 9 -10.724 -6.827 4.067 1.00 19.70 C ATOM 0 H THR A 9 -8.707 -7.320 6.203 1.00 18.33 H new ATOM 0 HA THR A 9 -11.522 -8.009 6.304 1.00 19.24 H new ATOM 0 HB THR A 9 -11.179 -8.952 4.017 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.502 -8.325 4.471 1.00 20.24 H new ATOM 0 HG21 THR A 9 -10.684 -6.712 2.984 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.712 -6.541 4.426 1.00 19.70 H new ATOM 0 HG23 THR A 9 -9.971 -6.187 4.527 1.00 19.70 H new ATOM 161 N GLY A 10 -9.210 -10.074 7.168 1.00 19.43 N ATOM 162 CA GLY A 10 -8.843 -11.446 7.464 1.00 18.74 C ATOM 163 C GLY A 10 -7.720 -11.960 6.575 1.00 17.62 C ATOM 164 O GLY A 10 -7.758 -13.150 6.283 1.00 19.74 O ATOM 0 H GLY A 10 -8.625 -9.380 7.634 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -8.536 -11.518 8.507 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.717 -12.085 7.344 1.00 18.74 H new ATOM 168 N LYS A 11 -6.792 -11.123 6.126 1.00 13.56 N ATOM 169 CA LYS A 11 -5.736 -11.539 5.243 1.00 11.91 C ATOM 170 C LYS A 11 -4.548 -10.631 5.625 1.00 10.18 C ATOM 171 O LYS A 11 -4.615 -9.568 6.317 1.00 9.10 O ATOM 172 CB LYS A 11 -6.138 -11.318 3.770 1.00 13.43 C ATOM 173 CG LYS A 11 -5.028 -11.597 2.692 1.00 16.69 C ATOM 174 CD LYS A 11 -5.641 -11.886 1.300 1.00 17.92 C ATOM 175 CE LYS A 11 -4.574 -12.444 0.282 1.00 20.81 C ATOM 176 NZ LYS A 11 -5.283 -12.845 -0.928 1.00 21.93 N ATOM 0 H LYS A 11 -6.761 -10.134 6.372 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.502 -12.599 5.340 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.995 -11.955 3.551 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.471 -10.286 3.658 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.362 -10.737 2.625 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -4.421 -12.446 3.006 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.452 -12.607 1.405 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.078 -10.971 0.900 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -3.828 -11.682 0.054 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -4.042 -13.292 0.712 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -4.742 -13.585 -1.418 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.222 -13.213 -0.674 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -5.392 -12.023 -1.555 1.00 21.93 H new ATOM 190 N THR A 12 -3.282 -11.021 5.285 1.00 9.63 N ATOM 191 CA THR A 12 -2.183 -10.065 5.111 1.00 9.85 C ATOM 192 C THR A 12 -1.628 -10.372 3.749 1.00 11.66 C ATOM 193 O THR A 12 -1.056 -11.433 3.495 1.00 12.33 O ATOM 194 CB THR A 12 -1.010 -10.298 6.099 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.418 -9.923 7.353 1.00 10.91 O ATOM 196 CG2 THR A 12 0.226 -9.553 5.717 1.00 9.63 C ATOM 0 H THR A 12 -3.015 -11.993 5.130 1.00 9.63 H new ATOM 0 HA THR A 12 -2.561 -9.054 5.263 1.00 9.85 H new ATOM 0 HB THR A 12 -0.751 -11.356 6.074 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.688 -10.066 7.991 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.012 -9.755 6.445 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.555 -9.876 4.729 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.015 -8.484 5.698 1.00 9.63 H new ATOM 204 N ILE A 13 -1.851 -9.435 2.814 1.00 10.42 N ATOM 205 CA ILE A 13 -1.548 -9.686 1.424 1.00 11.84 C ATOM 206 C ILE A 13 -0.017 -9.881 1.241 1.00 10.55 C ATOM 207 O ILE A 13 0.759 -9.063 1.709 1.00 11.92 O ATOM 208 CB ILE A 13 -2.025 -8.581 0.445 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.312 -7.967 0.935 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.223 -9.179 -0.972 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.707 -6.715 0.070 1.00 16.46 C ATOM 0 H ILE A 13 -2.236 -8.511 3.007 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.104 -10.589 1.171 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.265 -7.802 0.397 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.111 -8.708 0.894 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.204 -7.672 1.979 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.558 -8.397 -1.653 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.279 -9.591 -1.328 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.972 -9.970 -0.932 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.639 -6.292 0.446 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.918 -5.966 0.132 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.839 -7.017 -0.969 1.00 16.46 H new ATOM 223 N THR A 14 0.405 -10.905 0.462 1.00 9.39 N ATOM 224 CA THR A 14 1.773 -11.044 0.063 1.00 9.63 C ATOM 225 C THR A 14 1.863 -10.593 -1.350 1.00 11.20 C ATOM 226 O THR A 14 1.126 -11.021 -2.208 1.00 11.63 O ATOM 227 CB THR A 14 2.394 -12.457 0.183 1.00 10.38 C ATOM 228 OG1 THR A 14 2.180 -12.997 1.501 1.00 16.30 O ATOM 229 CG2 THR A 14 3.925 -12.401 -0.055 1.00 11.66 C ATOM 0 H THR A 14 -0.210 -11.638 0.109 1.00 9.39 H new ATOM 0 HA THR A 14 2.353 -10.442 0.762 1.00 9.63 H new ATOM 0 HB THR A 14 1.914 -13.086 -0.567 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.578 -13.891 1.557 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.344 -13.403 0.033 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.124 -12.011 -1.053 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.385 -11.749 0.687 1.00 11.66 H new ATOM 237 N LEU A 15 2.790 -9.671 -1.686 1.00 8.29 N ATOM 238 CA LEU A 15 2.929 -9.038 -2.978 1.00 9.03 C ATOM 239 C LEU A 15 4.315 -9.125 -3.490 1.00 8.59 C ATOM 240 O LEU A 15 5.293 -9.477 -2.860 1.00 7.79 O ATOM 241 CB LEU A 15 2.538 -7.534 -2.874 1.00 11.08 C ATOM 242 CG LEU A 15 1.046 -7.254 -2.485 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.739 -5.741 -2.432 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.086 -7.945 -3.439 1.00 15.27 C ATOM 0 H LEU A 15 3.488 -9.344 -1.017 1.00 8.29 H new ATOM 0 HA LEU A 15 2.268 -9.564 -3.667 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.184 -7.058 -2.136 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.742 -7.056 -3.832 1.00 11.08 H new ATOM 0 HG LEU A 15 0.902 -7.665 -1.486 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.306 -5.591 -2.159 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.380 -5.265 -1.690 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.926 -5.297 -3.410 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.940 -7.731 -3.141 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.254 -7.579 -4.452 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.255 -9.021 -3.409 1.00 15.27 H new ATOM 256 N GLU A 16 4.500 -8.744 -4.802 1.00 11.04 N ATOM 257 CA GLU A 16 5.733 -8.658 -5.584 1.00 11.50 C ATOM 258 C GLU A 16 5.866 -7.205 -6.017 1.00 10.13 C ATOM 259 O GLU A 16 5.042 -6.706 -6.783 1.00 9.83 O ATOM 260 CB GLU A 16 5.754 -9.695 -6.787 1.00 17.22 C ATOM 261 CG GLU A 16 7.036 -9.879 -7.631 1.00 23.33 C ATOM 262 CD GLU A 16 8.271 -10.123 -6.775 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.257 -11.007 -5.896 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.280 -9.447 -6.965 1.00 28.86 O ATOM 0 H GLU A 16 3.697 -8.469 -5.368 1.00 11.04 H new ATOM 0 HA GLU A 16 6.602 -8.942 -4.990 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.494 -10.671 -6.377 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.954 -9.413 -7.471 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.900 -10.718 -8.313 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.193 -8.992 -8.244 1.00 23.33 H new ATOM 271 N VAL A 17 6.813 -6.496 -5.483 1.00 8.99 N ATOM 272 CA VAL A 17 7.037 -5.104 -5.776 1.00 8.85 C ATOM 273 C VAL A 17 8.533 -4.862 -6.130 1.00 8.04 C ATOM 274 O VAL A 17 9.339 -5.780 -6.106 1.00 8.99 O ATOM 275 CB VAL A 17 6.624 -4.155 -4.647 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.171 -4.561 -4.301 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.599 -4.427 -3.426 1.00 10.54 C ATOM 0 H VAL A 17 7.476 -6.878 -4.808 1.00 8.99 H new ATOM 0 HA VAL A 17 6.397 -4.875 -6.628 1.00 8.85 H new ATOM 0 HB VAL A 17 6.679 -3.097 -4.904 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.798 -3.927 -3.497 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.540 -4.440 -5.181 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.151 -5.603 -3.981 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.337 -3.768 -2.598 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.503 -5.465 -3.108 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.627 -4.234 -3.732 1.00 10.54 H new ATOM 287 N GLU A 18 8.900 -3.606 -6.507 1.00 7.29 N ATOM 288 CA GLU A 18 10.278 -3.187 -6.645 1.00 7.08 C ATOM 289 C GLU A 18 10.287 -1.960 -5.823 1.00 6.45 C ATOM 290 O GLU A 18 9.259 -1.304 -5.553 1.00 5.28 O ATOM 291 CB GLU A 18 10.729 -3.093 -8.122 1.00 10.28 C ATOM 292 CG GLU A 18 10.799 -4.429 -8.914 1.00 12.65 C ATOM 293 CD GLU A 18 11.988 -5.288 -8.519 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.171 -4.909 -8.654 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.718 -6.449 -8.065 1.00 18.17 O ATOM 0 H GLU A 18 8.227 -2.870 -6.719 1.00 7.29 H new ATOM 0 HA GLU A 18 11.038 -3.885 -6.294 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.047 -2.422 -8.645 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.715 -2.629 -8.148 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.880 -4.992 -8.750 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.853 -4.211 -9.981 1.00 12.65 H new ATOM 302 N PRO A 19 11.391 -1.400 -5.398 1.00 7.24 N ATOM 303 CA PRO A 19 11.386 -0.181 -4.543 1.00 7.07 C ATOM 304 C PRO A 19 11.207 1.074 -5.377 1.00 6.65 C ATOM 305 O PRO A 19 11.033 2.153 -4.770 1.00 6.37 O ATOM 306 CB PRO A 19 12.731 -0.262 -3.820 1.00 7.61 C ATOM 307 CG PRO A 19 13.622 -1.000 -4.839 1.00 8.16 C ATOM 308 CD PRO A 19 12.680 -2.066 -5.447 1.00 7.49 C ATOM 0 HA PRO A 19 10.557 -0.133 -3.837 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.123 0.727 -3.582 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.653 -0.809 -2.880 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.004 -0.322 -5.602 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.486 -1.457 -4.358 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.965 -2.327 -6.466 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.683 -2.990 -4.868 1.00 7.49 H new ATOM 316 N SER A 20 11.304 1.036 -6.721 1.00 6.80 N ATOM 317 CA SER A 20 11.008 2.087 -7.664 1.00 6.28 C ATOM 318 C SER A 20 9.544 2.407 -7.666 1.00 8.45 C ATOM 319 O SER A 20 9.148 3.607 -7.681 1.00 7.26 O ATOM 320 CB SER A 20 11.394 1.686 -9.048 1.00 8.57 C ATOM 321 OG SER A 20 11.018 0.320 -9.308 1.00 11.13 O ATOM 0 H SER A 20 11.620 0.190 -7.195 1.00 6.80 H new ATOM 0 HA SER A 20 11.581 2.962 -7.356 1.00 6.28 H new ATOM 0 HB2 SER A 20 10.912 2.345 -9.770 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.470 1.803 -9.179 1.00 8.57 H new ATOM 0 HG SER A 20 11.278 0.077 -10.221 1.00 11.13 H new ATOM 327 N ASP A 21 8.631 1.412 -7.567 1.00 7.50 N ATOM 328 CA ASP A 21 7.207 1.560 -7.436 1.00 7.70 C ATOM 329 C ASP A 21 6.697 2.664 -6.531 1.00 7.08 C ATOM 330 O ASP A 21 7.175 2.902 -5.393 1.00 8.11 O ATOM 331 CB ASP A 21 6.685 0.246 -6.911 1.00 11.00 C ATOM 332 CG ASP A 21 6.894 -0.886 -7.888 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.280 -0.751 -9.076 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.714 -2.069 -7.465 1.00 14.36 O ATOM 0 H ASP A 21 8.913 0.432 -7.580 1.00 7.50 H new ATOM 0 HA ASP A 21 6.850 1.845 -8.426 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.184 0.009 -5.972 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.622 0.342 -6.692 1.00 11.00 H new ATOM 339 N THR A 22 5.643 3.372 -7.032 1.00 5.37 N ATOM 340 CA THR A 22 5.026 4.395 -6.275 1.00 6.01 C ATOM 341 C THR A 22 3.977 3.837 -5.407 1.00 8.01 C ATOM 342 O THR A 22 3.559 2.674 -5.469 1.00 8.11 O ATOM 343 CB THR A 22 4.267 5.404 -7.179 1.00 8.92 C ATOM 344 OG1 THR A 22 3.360 4.858 -8.176 1.00 10.22 O ATOM 345 CG2 THR A 22 5.221 6.361 -7.903 1.00 9.65 C ATOM 0 H THR A 22 5.237 3.221 -7.956 1.00 5.37 H new ATOM 0 HA THR A 22 5.833 4.872 -5.719 1.00 6.01 H new ATOM 0 HB THR A 22 3.645 5.916 -6.444 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.068 5.573 -8.779 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.646 7.048 -8.523 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.794 6.928 -7.169 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.903 5.788 -8.532 1.00 9.65 H new ATOM 353 N ILE A 23 3.416 4.664 -4.476 1.00 8.32 N ATOM 354 CA ILE A 23 2.235 4.274 -3.666 1.00 9.92 C ATOM 355 C ILE A 23 1.013 4.016 -4.605 1.00 10.01 C ATOM 356 O ILE A 23 0.209 3.140 -4.259 1.00 8.71 O ATOM 357 CB ILE A 23 1.907 5.144 -2.486 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.141 5.597 -1.763 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.956 4.352 -1.559 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.034 4.565 -1.128 1.00 12.30 C ATOM 0 H ILE A 23 3.766 5.600 -4.273 1.00 8.32 H new ATOM 0 HA ILE A 23 2.516 3.345 -3.170 1.00 9.92 H new ATOM 0 HB ILE A 23 1.416 6.055 -2.828 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.746 6.166 -2.469 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.829 6.289 -0.980 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.701 4.962 -0.692 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.047 4.097 -2.103 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.449 3.438 -1.227 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.878 5.060 -0.648 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.470 4.005 -0.382 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.401 3.881 -1.893 1.00 12.30 H new ATOM 372 N GLU A 24 0.804 4.804 -5.686 1.00 9.54 N ATOM 373 CA GLU A 24 -0.177 4.593 -6.746 1.00 11.81 C ATOM 374 C GLU A 24 -0.050 3.260 -7.511 1.00 11.14 C ATOM 375 O GLU A 24 -1.091 2.654 -7.841 1.00 10.62 O ATOM 376 CB GLU A 24 -0.027 5.766 -7.758 1.00 19.24 C ATOM 377 CG GLU A 24 -1.167 5.842 -8.803 1.00 27.76 C ATOM 378 CD GLU A 24 -1.061 7.021 -9.759 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.031 7.608 -9.993 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.137 7.371 -10.368 1.00 36.51 O ATOM 0 H GLU A 24 1.354 5.650 -5.839 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.154 4.554 -6.264 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.011 6.706 -7.207 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.925 5.664 -8.280 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.175 4.919 -9.382 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.121 5.898 -8.279 1.00 27.76 H new ATOM 387 N ASN A 25 1.190 2.726 -7.652 1.00 9.43 N ATOM 388 CA ASN A 25 1.413 1.365 -8.119 1.00 10.96 C ATOM 389 C ASN A 25 1.083 0.258 -7.072 1.00 9.68 C ATOM 390 O ASN A 25 0.754 -0.828 -7.450 1.00 9.33 O ATOM 391 CB ASN A 25 2.943 1.231 -8.546 1.00 16.78 C ATOM 392 CG ASN A 25 3.523 2.210 -9.618 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.727 2.519 -9.823 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.604 2.616 -10.555 1.00 24.70 N ATOM 0 H ASN A 25 2.048 3.236 -7.442 1.00 9.43 H new ATOM 0 HA ASN A 25 0.729 1.203 -8.952 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.546 1.337 -7.644 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.094 0.216 -8.913 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.909 3.144 -11.373 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.617 2.390 -10.433 1.00 24.70 H new ATOM 401 N VAL A 26 1.335 0.449 -5.812 1.00 6.52 N ATOM 402 CA VAL A 26 1.065 -0.586 -4.738 1.00 5.53 C ATOM 403 C VAL A 26 -0.460 -0.777 -4.671 1.00 4.42 C ATOM 404 O VAL A 26 -0.937 -1.913 -4.652 1.00 3.40 O ATOM 405 CB VAL A 26 1.582 -0.242 -3.373 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.281 -1.403 -2.459 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.130 -0.172 -3.549 1.00 8.12 C ATOM 0 H VAL A 26 1.735 1.315 -5.451 1.00 6.52 H new ATOM 0 HA VAL A 26 1.603 -1.491 -5.020 1.00 5.53 H new ATOM 0 HB VAL A 26 1.151 0.675 -2.972 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.646 -1.181 -1.456 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.204 -1.569 -2.424 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.774 -2.299 -2.835 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.594 0.076 -2.594 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.501 -1.137 -3.893 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.378 0.595 -4.283 1.00 8.12 H new ATOM 417 N LYS A 27 -1.209 0.363 -4.761 1.00 2.64 N ATOM 418 CA LYS A 27 -2.679 0.329 -4.851 1.00 4.14 C ATOM 419 C LYS A 27 -3.189 -0.261 -6.192 1.00 5.58 C ATOM 420 O LYS A 27 -4.136 -1.039 -6.178 1.00 4.11 O ATOM 421 CB LYS A 27 -3.342 1.687 -4.566 1.00 3.97 C ATOM 422 CG LYS A 27 -2.993 2.236 -3.170 1.00 7.45 C ATOM 423 CD LYS A 27 -3.583 3.593 -2.765 1.00 9.02 C ATOM 424 CE LYS A 27 -3.111 4.674 -3.679 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.962 5.873 -3.362 1.00 15.47 N ATOM 0 H LYS A 27 -0.811 1.302 -4.772 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.986 -0.349 -4.054 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.029 2.406 -5.323 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.424 1.584 -4.652 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.310 1.499 -2.432 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.908 2.309 -3.101 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.672 3.542 -2.788 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.296 3.827 -1.740 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.055 4.890 -3.518 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.221 4.380 -4.723 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.431 6.742 -3.574 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.827 5.847 -3.939 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.217 5.861 -2.354 1.00 15.47 H new ATOM 439 N ALA A 28 -2.537 -0.025 -7.330 1.00 6.61 N ATOM 440 CA ALA A 28 -2.741 -0.776 -8.562 1.00 7.74 C ATOM 441 C ALA A 28 -2.531 -2.296 -8.413 1.00 9.17 C ATOM 442 O ALA A 28 -3.425 -3.059 -8.750 1.00 11.45 O ATOM 443 CB ALA A 28 -1.758 -0.299 -9.660 1.00 7.68 C ATOM 0 H ALA A 28 -1.837 0.711 -7.420 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.781 -0.590 -8.828 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.926 -0.872 -10.572 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.922 0.760 -9.861 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.733 -0.449 -9.321 1.00 7.68 H new ATOM 449 N LYS A 29 -1.419 -2.760 -7.798 1.00 8.96 N ATOM 450 CA LYS A 29 -1.104 -4.099 -7.465 1.00 7.90 C ATOM 451 C LYS A 29 -2.074 -4.774 -6.568 1.00 6.92 C ATOM 452 O LYS A 29 -2.537 -5.886 -6.735 1.00 6.87 O ATOM 453 CB LYS A 29 0.338 -4.277 -6.872 1.00 10.28 C ATOM 454 CG LYS A 29 1.463 -4.059 -7.843 1.00 14.94 C ATOM 455 CD LYS A 29 2.857 -4.108 -7.165 1.00 19.69 C ATOM 456 CE LYS A 29 3.941 -3.855 -8.191 1.00 22.63 C ATOM 457 NZ LYS A 29 4.304 -5.060 -8.923 1.00 24.98 N ATOM 0 H LYS A 29 -0.677 -2.121 -7.512 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.159 -4.590 -8.437 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.459 -3.584 -6.040 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.423 -5.284 -6.463 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.416 -4.819 -8.623 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.334 -3.093 -8.331 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.912 -3.360 -6.374 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.008 -5.080 -6.696 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.602 -3.094 -8.894 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.824 -3.456 -7.692 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.012 -4.826 -9.648 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.701 -5.760 -8.264 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.458 -5.456 -9.381 1.00 24.98 H new ATOM 471 N ILE A 30 -2.574 -4.080 -5.481 1.00 4.57 N ATOM 472 CA ILE A 30 -3.649 -4.609 -4.646 1.00 5.58 C ATOM 473 C ILE A 30 -4.940 -4.731 -5.427 1.00 7.26 C ATOM 474 O ILE A 30 -5.674 -5.700 -5.284 1.00 9.46 O ATOM 475 CB ILE A 30 -3.832 -3.793 -3.424 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.702 -4.023 -2.411 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.276 -3.956 -2.819 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.695 -2.902 -1.373 1.00 2.00 C ATOM 0 H ILE A 30 -2.233 -3.164 -5.190 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.360 -5.611 -4.330 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.757 -2.744 -3.710 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.835 -4.986 -1.918 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.742 -4.059 -2.926 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.367 -3.340 -1.924 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.016 -3.640 -3.554 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.446 -5.001 -2.559 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.890 -3.073 -0.658 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.540 -1.945 -1.872 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.650 -2.887 -0.848 1.00 2.00 H new ATOM 490 N GLN A 31 -5.270 -3.790 -6.323 1.00 7.06 N ATOM 491 CA GLN A 31 -6.425 -3.881 -7.216 1.00 8.67 C ATOM 492 C GLN A 31 -6.417 -5.042 -8.116 1.00 10.90 C ATOM 493 O GLN A 31 -7.358 -5.794 -8.304 1.00 9.63 O ATOM 494 CB GLN A 31 -6.614 -2.605 -8.028 1.00 9.12 C ATOM 495 CG GLN A 31 -7.886 -2.578 -8.890 1.00 10.76 C ATOM 496 CD GLN A 31 -7.913 -1.386 -9.877 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.925 -0.684 -10.084 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.780 -1.117 -10.554 1.00 14.76 N ATOM 0 H GLN A 31 -4.731 -2.933 -6.446 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.271 -4.018 -6.542 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.635 -1.755 -7.345 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.748 -2.471 -8.677 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.960 -3.510 -9.450 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.759 -2.526 -8.240 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.945 -1.681 -10.396 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.757 -0.349 -11.225 1.00 14.76 H new ATOM 507 N ASP A 32 -5.224 -5.326 -8.662 1.00 10.93 N ATOM 508 CA ASP A 32 -5.003 -6.517 -9.455 1.00 14.01 C ATOM 509 C ASP A 32 -5.034 -7.864 -8.688 1.00 14.04 C ATOM 510 O ASP A 32 -5.521 -8.847 -9.191 1.00 13.39 O ATOM 511 CB ASP A 32 -3.551 -6.367 -9.990 1.00 18.01 C ATOM 512 CG ASP A 32 -3.271 -7.294 -11.138 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.976 -7.287 -12.197 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.427 -8.197 -10.911 1.00 26.29 O ATOM 0 H ASP A 32 -4.400 -4.734 -8.560 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.805 -6.570 -10.191 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.387 -5.337 -10.308 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.846 -6.567 -9.183 1.00 18.01 H new ATOM 519 N LYS A 33 -4.554 -7.895 -7.416 1.00 14.22 N ATOM 520 CA LYS A 33 -4.568 -8.982 -6.530 1.00 14.00 C ATOM 521 C LYS A 33 -5.943 -9.242 -5.918 1.00 12.37 C ATOM 522 O LYS A 33 -6.455 -10.360 -6.066 1.00 12.17 O ATOM 523 CB LYS A 33 -3.511 -8.734 -5.449 1.00 18.62 C ATOM 524 CG LYS A 33 -3.165 -9.890 -4.535 1.00 24.00 C ATOM 525 CD LYS A 33 -2.435 -11.092 -5.165 1.00 27.61 C ATOM 526 CE LYS A 33 -1.052 -10.746 -5.750 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.452 -11.912 -6.429 1.00 30.06 N ATOM 0 H LYS A 33 -4.123 -7.071 -6.996 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.332 -9.887 -7.090 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.595 -8.409 -5.942 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.851 -7.905 -4.829 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.546 -9.506 -3.724 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.089 -10.254 -4.086 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.315 -11.868 -4.409 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.059 -11.510 -5.955 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.149 -9.921 -6.456 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.391 -10.407 -4.952 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.478 -11.649 -6.813 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.339 -12.690 -5.748 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.073 -12.219 -7.205 1.00 30.06 H new ATOM 541 N GLU A 34 -6.596 -8.213 -5.354 1.00 10.11 N ATOM 542 CA GLU A 34 -7.791 -8.391 -4.538 1.00 10.07 C ATOM 543 C GLU A 34 -9.065 -7.832 -5.211 1.00 9.32 C ATOM 544 O GLU A 34 -10.175 -8.181 -4.799 1.00 11.61 O ATOM 545 CB GLU A 34 -7.448 -7.670 -3.174 1.00 14.77 C ATOM 546 CG GLU A 34 -6.442 -8.335 -2.193 1.00 18.75 C ATOM 547 CD GLU A 34 -6.973 -9.704 -1.757 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.106 -9.706 -1.143 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.336 -10.773 -2.044 1.00 21.95 O ATOM 0 H GLU A 34 -6.305 -7.240 -5.455 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.029 -9.444 -4.390 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.064 -6.679 -3.415 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.384 -7.526 -2.635 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.471 -8.448 -2.674 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.294 -7.697 -1.321 1.00 18.75 H new ATOM 556 N GLY A 35 -8.991 -7.022 -6.325 1.00 7.22 N ATOM 557 CA GLY A 35 -10.198 -6.420 -6.824 1.00 6.29 C ATOM 558 C GLY A 35 -10.689 -5.117 -6.245 1.00 6.93 C ATOM 559 O GLY A 35 -11.825 -4.797 -6.427 1.00 7.41 O ATOM 0 H GLY A 35 -8.139 -6.804 -6.842 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.065 -6.268 -7.895 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.998 -7.150 -6.702 1.00 6.29 H new ATOM 563 N ILE A 36 -9.922 -4.326 -5.438 1.00 5.86 N ATOM 564 CA ILE A 36 -10.494 -3.282 -4.614 1.00 6.07 C ATOM 565 C ILE A 36 -10.045 -1.965 -5.277 1.00 6.36 C ATOM 566 O ILE A 36 -8.832 -1.800 -5.502 1.00 6.18 O ATOM 567 CB ILE A 36 -9.915 -3.303 -3.227 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.071 -4.717 -2.557 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.385 -2.104 -2.313 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.083 -4.936 -1.377 1.00 9.49 C ATOM 0 H ILE A 36 -8.909 -4.412 -5.359 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.575 -3.402 -4.537 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.845 -3.131 -3.339 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.093 -4.832 -2.196 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.910 -5.490 -3.308 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.923 -2.193 -1.330 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.088 -1.160 -2.770 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.470 -2.130 -2.208 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.236 -5.929 -0.953 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.059 -4.851 -1.740 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.260 -4.183 -0.609 1.00 9.49 H new ATOM 582 N PRO A 37 -10.922 -1.063 -5.637 1.00 8.65 N ATOM 583 CA PRO A 37 -10.657 0.276 -6.115 1.00 9.18 C ATOM 584 C PRO A 37 -9.466 1.057 -5.391 1.00 9.85 C ATOM 585 O PRO A 37 -9.546 1.122 -4.165 1.00 8.51 O ATOM 586 CB PRO A 37 -12.033 0.968 -5.862 1.00 11.42 C ATOM 587 CG PRO A 37 -13.058 -0.140 -6.240 1.00 9.27 C ATOM 588 CD PRO A 37 -12.355 -1.383 -5.689 1.00 8.33 C ATOM 0 HA PRO A 37 -10.308 0.269 -7.148 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.142 1.281 -4.824 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.156 1.859 -6.478 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.032 0.023 -5.778 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.222 -0.201 -7.316 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.732 -1.635 -4.698 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.537 -2.247 -6.328 1.00 8.33 H new ATOM 596 N PRO A 38 -8.462 1.607 -6.065 1.00 8.71 N ATOM 597 CA PRO A 38 -7.399 2.353 -5.446 1.00 9.08 C ATOM 598 C PRO A 38 -7.751 3.658 -4.720 1.00 9.28 C ATOM 599 O PRO A 38 -7.024 3.922 -3.799 1.00 6.50 O ATOM 600 CB PRO A 38 -6.497 2.604 -6.645 1.00 10.31 C ATOM 601 CG PRO A 38 -6.534 1.295 -7.345 1.00 10.81 C ATOM 602 CD PRO A 38 -8.054 1.085 -7.342 1.00 12.00 C ATOM 0 HA PRO A 38 -6.978 1.795 -4.610 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.871 3.412 -7.273 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.485 2.876 -6.344 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.114 1.339 -8.350 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.997 0.512 -6.809 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.534 1.615 -8.164 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.314 0.032 -7.447 1.00 12.00 H new ATOM 610 N ASP A 39 -8.788 4.403 -5.097 1.00 11.20 N ATOM 611 CA ASP A 39 -9.254 5.479 -4.264 1.00 14.96 C ATOM 612 C ASP A 39 -10.042 5.012 -3.023 1.00 13.99 C ATOM 613 O ASP A 39 -10.369 5.779 -2.129 1.00 13.75 O ATOM 614 CB ASP A 39 -10.168 6.478 -5.148 1.00 24.16 C ATOM 615 CG ASP A 39 -9.332 6.800 -6.343 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.219 7.359 -6.049 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.665 6.407 -7.489 1.00 35.55 O ATOM 0 H ASP A 39 -9.308 4.274 -5.965 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.368 5.989 -3.886 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.106 6.005 -5.437 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.424 7.378 -4.590 1.00 24.16 H new ATOM 622 N GLN A 40 -10.312 3.671 -2.904 1.00 11.60 N ATOM 623 CA GLN A 40 -10.871 3.119 -1.729 1.00 10.76 C ATOM 624 C GLN A 40 -9.877 2.585 -0.786 1.00 8.01 C ATOM 625 O GLN A 40 -10.166 2.124 0.299 1.00 8.96 O ATOM 626 CB GLN A 40 -11.994 2.095 -2.136 1.00 11.14 C ATOM 627 CG GLN A 40 -12.988 1.797 -1.017 1.00 14.85 C ATOM 628 CD GLN A 40 -13.998 0.723 -1.427 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.853 0.021 -2.441 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.057 0.583 -0.564 1.00 18.16 N ATOM 0 H GLN A 40 -10.132 2.990 -3.641 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.331 3.921 -1.152 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.536 2.487 -2.997 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.526 1.163 -2.452 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.448 1.469 -0.129 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.518 2.711 -0.748 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.130 1.185 0.256 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.771 -0.123 -0.743 1.00 18.16 H new ATOM 639 N GLN A 41 -8.612 2.793 -1.170 1.00 6.52 N ATOM 640 CA GLN A 41 -7.427 2.273 -0.426 1.00 3.87 C ATOM 641 C GLN A 41 -6.720 3.409 0.270 1.00 4.79 C ATOM 642 O GLN A 41 -6.177 4.373 -0.286 1.00 6.34 O ATOM 643 CB GLN A 41 -6.445 1.501 -1.372 1.00 4.20 C ATOM 644 CG GLN A 41 -6.993 0.169 -1.900 1.00 3.20 C ATOM 645 CD GLN A 41 -5.889 -0.433 -2.790 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.749 -0.598 -2.417 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.244 -0.776 -4.118 1.00 7.13 N ATOM 0 H GLN A 41 -8.366 3.326 -2.004 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.779 1.562 0.322 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.198 2.140 -2.220 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.516 1.311 -0.835 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.239 -0.503 -1.078 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.909 0.324 -2.469 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.202 -0.640 -4.441 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.542 -1.158 -4.751 1.00 7.13 H new ATOM 656 N ARG A 42 -6.582 3.303 1.632 1.00 5.73 N ATOM 657 CA ARG A 42 -5.675 4.176 2.385 1.00 6.97 C ATOM 658 C ARG A 42 -4.502 3.320 2.973 1.00 7.15 C ATOM 659 O ARG A 42 -4.656 2.523 3.909 1.00 7.33 O ATOM 660 CB ARG A 42 -6.404 4.987 3.507 1.00 13.23 C ATOM 661 CG ARG A 42 -7.567 5.826 2.934 1.00 21.27 C ATOM 662 CD ARG A 42 -8.218 6.786 3.969 1.00 26.14 C ATOM 663 NE ARG A 42 -9.215 7.673 3.246 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.865 8.606 3.967 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.811 8.570 5.310 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.444 9.630 3.430 1.00 36.39 N ATOM 0 H ARG A 42 -7.087 2.627 2.204 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.275 4.919 1.695 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.787 4.301 4.263 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.691 5.644 4.005 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.200 6.411 2.091 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.331 5.153 2.546 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.717 6.216 4.752 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.454 7.393 4.455 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.387 7.566 2.246 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.279 7.837 5.780 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.302 9.275 5.859 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.420 9.757 2.418 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.925 10.311 4.018 1.00 36.39 H new ATOM 680 N LEU A 43 -3.307 3.446 2.333 1.00 4.65 N ATOM 681 CA LEU A 43 -2.036 2.849 2.759 1.00 3.51 C ATOM 682 C LEU A 43 -1.324 3.536 3.892 1.00 5.56 C ATOM 683 O LEU A 43 -1.291 4.772 3.971 1.00 4.19 O ATOM 684 CB LEU A 43 -1.067 2.479 1.612 1.00 3.74 C ATOM 685 CG LEU A 43 -1.434 1.320 0.611 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.575 1.372 -0.690 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.295 -0.062 1.373 1.00 6.41 C ATOM 0 H LEU A 43 -3.212 3.989 1.475 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.389 1.907 3.180 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.908 3.380 1.020 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.110 2.223 2.067 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.464 1.442 0.277 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.864 0.554 -1.350 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.740 2.322 -1.197 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.480 1.276 -0.433 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.545 -0.878 0.695 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.270 -0.183 1.723 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.974 -0.077 2.226 1.00 6.41 H new ATOM 699 N ILE A 44 -0.781 2.764 4.814 1.00 4.58 N ATOM 700 CA ILE A 44 0.050 3.235 5.910 1.00 5.55 C ATOM 701 C ILE A 44 1.258 2.330 6.015 1.00 5.46 C ATOM 702 O ILE A 44 1.223 1.155 5.780 1.00 6.04 O ATOM 703 CB ILE A 44 -0.739 3.209 7.164 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.964 4.171 7.110 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.014 3.741 8.380 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.081 4.011 8.182 1.00 13.90 C ATOM 0 H ILE A 44 -0.911 1.752 4.822 1.00 4.58 H new ATOM 0 HA ILE A 44 0.383 4.258 5.734 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.982 2.150 7.247 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.587 5.192 7.174 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.428 4.063 6.129 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.669 3.682 9.249 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.881 3.145 8.560 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.270 4.779 8.209 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.861 4.752 8.008 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.509 3.011 8.115 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.656 4.157 9.175 1.00 13.90 H new ATOM 718 N PHE A 45 2.354 2.936 6.374 1.00 6.75 N ATOM 719 CA PHE A 45 3.531 2.247 6.815 1.00 4.70 C ATOM 720 C PHE A 45 4.022 2.939 8.149 1.00 6.34 C ATOM 721 O PHE A 45 4.068 4.183 8.256 1.00 5.45 O ATOM 722 CB PHE A 45 4.676 2.303 5.757 1.00 5.51 C ATOM 723 CG PHE A 45 6.057 1.868 6.285 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.331 0.480 6.585 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.073 2.848 6.443 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.613 0.125 7.016 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.342 2.436 6.880 1.00 6.64 C ATOM 728 CZ PHE A 45 8.577 1.089 7.169 1.00 6.84 C ATOM 0 H PHE A 45 2.455 3.951 6.367 1.00 6.75 H new ATOM 0 HA PHE A 45 3.285 1.197 6.971 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.406 1.666 4.915 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.751 3.321 5.376 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.560 -0.268 6.478 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.874 3.888 6.231 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.844 -0.908 7.228 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.136 3.159 6.993 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.553 0.796 7.526 1.00 6.84 H new ATOM 738 N ALA A 46 4.467 2.135 9.139 1.00 6.53 N ATOM 739 CA ALA A 46 5.177 2.622 10.366 1.00 7.15 C ATOM 740 C ALA A 46 4.548 3.781 11.088 1.00 9.00 C ATOM 741 O ALA A 46 5.287 4.670 11.591 1.00 11.15 O ATOM 742 CB ALA A 46 6.640 2.809 10.017 1.00 8.99 C ATOM 0 H ALA A 46 4.348 1.122 9.120 1.00 6.53 H new ATOM 0 HA ALA A 46 5.078 1.854 11.133 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.181 3.164 10.894 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.061 1.858 9.691 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.732 3.540 9.214 1.00 8.99 H new ATOM 748 N GLY A 47 3.218 3.847 11.201 1.00 9.35 N ATOM 749 CA GLY A 47 2.498 4.964 11.730 1.00 11.68 C ATOM 750 C GLY A 47 2.338 6.201 10.844 1.00 11.14 C ATOM 751 O GLY A 47 1.736 7.189 11.267 1.00 13.93 O ATOM 0 H GLY A 47 2.608 3.084 10.909 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.501 4.619 12.005 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.993 5.274 12.650 1.00 11.68 H new ATOM 755 N LYS A 48 2.684 6.200 9.584 1.00 10.47 N ATOM 756 CA LYS A 48 2.651 7.344 8.640 1.00 8.82 C ATOM 757 C LYS A 48 1.743 6.931 7.555 1.00 7.68 C ATOM 758 O LYS A 48 1.897 5.855 6.922 1.00 6.47 O ATOM 759 CB LYS A 48 4.061 7.656 8.120 1.00 9.74 C ATOM 760 CG LYS A 48 5.071 7.829 9.274 1.00 14.14 C ATOM 761 CD LYS A 48 6.478 8.249 8.656 1.00 16.32 C ATOM 762 CE LYS A 48 7.413 8.568 9.783 1.00 20.04 C ATOM 763 NZ LYS A 48 7.595 7.458 10.753 1.00 23.92 N ATOM 0 H LYS A 48 3.024 5.350 9.134 1.00 10.47 H new ATOM 0 HA LYS A 48 2.300 8.261 9.114 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.393 6.851 7.464 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.034 8.566 7.520 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.722 8.590 9.972 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.166 6.900 9.836 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.881 7.440 8.046 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.362 9.114 8.003 1.00 16.32 H new ATOM 0 HE2 LYS A 48 8.385 8.838 9.369 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.039 9.443 10.315 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.418 7.657 11.357 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.744 7.371 11.344 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.751 6.568 10.237 1.00 23.92 H new ATOM 777 N GLN A 49 0.762 7.823 7.203 1.00 8.89 N ATOM 778 CA GLN A 49 -0.089 7.659 5.999 1.00 7.18 C ATOM 779 C GLN A 49 0.733 7.896 4.752 1.00 8.23 C ATOM 780 O GLN A 49 1.580 8.816 4.627 1.00 9.70 O ATOM 781 CB GLN A 49 -1.475 8.358 5.984 1.00 11.67 C ATOM 782 CG GLN A 49 -2.579 7.855 6.984 1.00 15.82 C ATOM 783 CD GLN A 49 -3.934 8.568 6.837 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.923 7.945 6.364 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.933 9.781 7.403 1.00 20.67 N ATOM 0 H GLN A 49 0.549 8.661 7.744 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.414 6.619 6.032 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.313 9.419 6.175 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.878 8.273 4.975 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.726 6.785 6.837 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.219 7.990 8.004 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.061 10.181 7.750 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.804 10.305 7.487 1.00 20.67 H new ATOM 794 N LEU A 50 0.524 7.230 3.594 1.00 6.51 N ATOM 795 CA LEU A 50 1.452 7.233 2.465 1.00 7.41 C ATOM 796 C LEU A 50 0.753 7.812 1.235 1.00 8.27 C ATOM 797 O LEU A 50 -0.386 7.472 0.917 1.00 8.34 O ATOM 798 CB LEU A 50 1.858 5.747 2.052 1.00 7.13 C ATOM 799 CG LEU A 50 2.454 4.959 3.252 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.916 3.662 2.660 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.618 5.590 3.957 1.00 9.11 C ATOM 0 H LEU A 50 -0.311 6.669 3.426 1.00 6.51 H new ATOM 0 HA LEU A 50 2.325 7.811 2.768 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.981 5.223 1.672 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.586 5.781 1.241 1.00 7.13 H new ATOM 0 HG LEU A 50 1.683 4.891 4.019 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.353 3.040 3.442 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.067 3.142 2.215 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.664 3.859 1.892 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.942 4.945 4.773 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.439 5.726 3.253 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.319 6.559 4.357 1.00 9.11 H new ATOM 813 N GLU A 51 1.452 8.648 0.483 1.00 9.43 N ATOM 814 CA GLU A 51 0.888 9.553 -0.477 1.00 11.90 C ATOM 815 C GLU A 51 1.261 9.139 -1.927 1.00 11.49 C ATOM 816 O GLU A 51 2.235 8.424 -2.081 1.00 9.88 O ATOM 817 CB GLU A 51 1.384 10.974 -0.276 1.00 16.56 C ATOM 818 CG GLU A 51 1.170 11.538 1.117 1.00 26.06 C ATOM 819 CD GLU A 51 1.678 12.971 1.125 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.187 13.847 0.339 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.673 13.286 1.770 1.00 33.44 O ATOM 0 H GLU A 51 2.469 8.708 0.536 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.191 9.510 -0.329 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.449 11.007 -0.505 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.883 11.623 -0.995 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.113 11.506 1.383 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.703 10.940 1.856 1.00 26.06 H new ATOM 828 N ASP A 52 0.335 9.318 -2.902 1.00 12.71 N ATOM 829 CA ASP A 52 0.254 8.588 -4.133 1.00 16.56 C ATOM 830 C ASP A 52 1.482 8.522 -4.993 1.00 15.83 C ATOM 831 O ASP A 52 1.908 7.457 -5.457 1.00 17.21 O ATOM 832 CB ASP A 52 -0.963 9.061 -4.947 1.00 21.05 C ATOM 833 CG ASP A 52 -2.284 8.876 -4.252 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.457 8.062 -3.302 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.175 9.661 -4.646 1.00 25.82 O ATOM 0 H ASP A 52 -0.401 10.019 -2.819 1.00 12.71 H new ATOM 0 HA ASP A 52 0.142 7.554 -3.807 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.837 10.117 -5.186 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.985 8.520 -5.893 1.00 21.05 H new ATOM 840 N GLY A 53 2.168 9.649 -5.238 1.00 15.00 N ATOM 841 CA GLY A 53 3.299 9.866 -6.136 1.00 11.77 C ATOM 842 C GLY A 53 4.639 9.737 -5.486 1.00 11.10 C ATOM 843 O GLY A 53 5.670 10.051 -6.120 1.00 11.25 O ATOM 0 H GLY A 53 1.914 10.514 -4.761 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.237 9.152 -6.957 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.215 10.861 -6.572 1.00 11.77 H new ATOM 847 N ARG A 54 4.668 9.271 -4.230 1.00 8.53 N ATOM 848 CA ARG A 54 5.882 8.989 -3.529 1.00 9.05 C ATOM 849 C ARG A 54 6.227 7.529 -3.952 1.00 8.96 C ATOM 850 O ARG A 54 5.339 6.749 -4.285 1.00 11.60 O ATOM 851 CB ARG A 54 5.594 9.018 -2.059 1.00 7.97 C ATOM 852 CG ARG A 54 5.136 10.309 -1.526 1.00 9.62 C ATOM 853 CD ARG A 54 6.230 11.374 -1.508 1.00 12.20 C ATOM 854 NE ARG A 54 5.525 12.484 -0.688 1.00 18.23 N ATOM 855 CZ ARG A 54 6.031 13.103 0.347 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.311 13.075 0.659 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.229 13.930 1.082 1.00 23.38 N ATOM 0 H ARG A 54 3.827 9.084 -3.684 1.00 8.53 H new ATOM 0 HA ARG A 54 6.685 9.694 -3.744 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.836 8.266 -1.841 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.497 8.725 -1.524 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.300 10.667 -2.126 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.762 10.164 -0.512 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.144 11.022 -1.030 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.502 11.707 -2.510 1.00 12.20 H new ATOM 0 HE ARG A 54 4.586 12.755 -0.980 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.966 12.550 0.079 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.647 13.578 1.480 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.251 14.057 0.820 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.608 14.420 1.892 1.00 23.38 H new ATOM 871 N THR A 55 7.531 7.159 -3.926 1.00 9.05 N ATOM 872 CA THR A 55 8.023 5.799 -4.126 1.00 9.03 C ATOM 873 C THR A 55 8.260 5.082 -2.813 1.00 8.15 C ATOM 874 O THR A 55 8.419 5.699 -1.762 1.00 5.91 O ATOM 875 CB THR A 55 9.253 5.591 -4.975 1.00 11.15 C ATOM 876 OG1 THR A 55 10.517 6.012 -4.472 1.00 11.95 O ATOM 877 CG2 THR A 55 8.894 6.290 -6.342 1.00 11.71 C ATOM 0 H THR A 55 8.282 7.829 -3.759 1.00 9.05 H new ATOM 0 HA THR A 55 7.196 5.382 -4.701 1.00 9.03 H new ATOM 0 HB THR A 55 9.443 4.519 -5.035 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.544 6.991 -4.432 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.732 6.192 -7.032 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.012 5.815 -6.773 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.689 7.346 -6.168 1.00 11.71 H new ATOM 885 N LEU A 56 8.367 3.720 -2.850 1.00 6.91 N ATOM 886 CA LEU A 56 8.735 2.938 -1.720 1.00 8.29 C ATOM 887 C LEU A 56 10.165 3.272 -1.181 1.00 8.05 C ATOM 888 O LEU A 56 10.426 3.316 0.015 1.00 10.17 O ATOM 889 CB LEU A 56 8.589 1.445 -2.183 1.00 6.60 C ATOM 890 CG LEU A 56 7.154 0.947 -2.396 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.235 -0.402 -3.059 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.479 0.860 -1.072 1.00 8.64 C ATOM 0 H LEU A 56 8.191 3.169 -3.690 1.00 6.91 H new ATOM 0 HA LEU A 56 8.091 3.153 -0.867 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.139 1.319 -3.116 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.068 0.806 -1.441 1.00 6.60 H new ATOM 0 HG LEU A 56 6.578 1.624 -3.027 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.229 -0.787 -3.226 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.750 -0.307 -4.015 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.785 -1.090 -2.417 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.457 0.507 -1.207 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.022 0.164 -0.432 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.464 1.845 -0.606 1.00 8.64 H new ATOM 904 N SER A 57 11.131 3.504 -2.074 1.00 8.92 N ATOM 905 CA SER A 57 12.455 3.921 -1.608 1.00 9.00 C ATOM 906 C SER A 57 12.554 5.271 -0.923 1.00 9.44 C ATOM 907 O SER A 57 13.438 5.461 -0.046 1.00 10.91 O ATOM 908 CB SER A 57 13.474 4.109 -2.804 1.00 10.32 C ATOM 909 OG SER A 57 14.873 4.234 -2.437 1.00 13.59 O ATOM 0 H SER A 57 11.029 3.415 -3.085 1.00 8.92 H new ATOM 0 HA SER A 57 12.673 3.111 -0.912 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.371 3.260 -3.479 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.185 4.998 -3.364 1.00 10.32 H new ATOM 0 HG SER A 57 15.415 4.344 -3.246 1.00 13.59 H new ATOM 915 N ASP A 58 11.626 6.231 -1.235 1.00 9.11 N ATOM 916 CA ASP A 58 11.462 7.431 -0.456 1.00 7.91 C ATOM 917 C ASP A 58 11.001 7.222 1.000 1.00 9.12 C ATOM 918 O ASP A 58 11.533 7.881 1.902 1.00 8.61 O ATOM 919 CB ASP A 58 10.435 8.368 -1.197 1.00 8.41 C ATOM 920 CG ASP A 58 10.933 8.575 -2.609 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.129 8.914 -2.837 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.149 8.360 -3.556 1.00 11.70 O ATOM 0 H ASP A 58 10.993 6.164 -2.032 1.00 9.11 H new ATOM 0 HA ASP A 58 12.455 7.875 -0.377 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.443 7.917 -1.204 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.347 9.323 -0.679 1.00 8.41 H new ATOM 927 N TYR A 59 10.072 6.327 1.307 1.00 7.97 N ATOM 928 CA TYR A 59 9.709 6.154 2.704 1.00 8.45 C ATOM 929 C TYR A 59 10.579 4.994 3.234 1.00 10.98 C ATOM 930 O TYR A 59 10.362 4.556 4.356 1.00 12.95 O ATOM 931 CB TYR A 59 8.284 5.771 2.814 1.00 7.94 C ATOM 932 CG TYR A 59 7.241 6.830 2.557 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.981 7.860 3.498 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.416 6.752 1.487 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.850 8.690 3.324 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.338 7.588 1.223 1.00 6.52 C ATOM 937 CZ TYR A 59 5.049 8.566 2.193 1.00 6.76 C ATOM 938 OH TYR A 59 3.998 9.463 1.948 1.00 7.63 O ATOM 0 H TYR A 59 9.576 5.734 0.641 1.00 7.97 H new ATOM 0 HA TYR A 59 9.864 7.075 3.266 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.105 4.951 2.119 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.121 5.379 3.818 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.641 8.008 4.340 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.614 5.967 0.772 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.606 9.426 4.075 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.752 7.492 0.321 1.00 6.52 H new ATOM 0 HH TYR A 59 4.365 10.342 1.718 1.00 7.63 H new ATOM 948 N ASN A 60 11.564 4.470 2.434 1.00 12.38 N ATOM 949 CA ASN A 60 12.524 3.464 2.838 1.00 13.94 C ATOM 950 C ASN A 60 11.849 2.178 3.217 1.00 14.16 C ATOM 951 O ASN A 60 12.096 1.634 4.276 1.00 14.26 O ATOM 952 CB ASN A 60 13.583 3.945 3.883 1.00 19.23 C ATOM 953 CG ASN A 60 14.187 5.271 3.350 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.919 6.373 3.826 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.254 5.138 2.450 1.00 24.09 N ATOM 0 H ASN A 60 11.689 4.766 1.466 1.00 12.38 H new ATOM 0 HA ASN A 60 13.125 3.263 1.951 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.119 4.098 4.857 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.362 3.194 4.015 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.807 5.955 2.191 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.477 4.225 2.055 1.00 24.09 H new ATOM 962 N ILE A 61 10.910 1.710 2.375 1.00 11.08 N ATOM 963 CA ILE A 61 10.167 0.492 2.674 1.00 11.78 C ATOM 964 C ILE A 61 10.878 -0.736 2.018 1.00 13.74 C ATOM 965 O ILE A 61 11.065 -0.814 0.787 1.00 14.60 O ATOM 966 CB ILE A 61 8.767 0.731 2.113 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.989 1.828 2.872 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.945 -0.580 2.173 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.765 2.396 2.151 1.00 11.42 C ATOM 0 H ILE A 61 10.656 2.157 1.494 1.00 11.08 H new ATOM 0 HA ILE A 61 10.116 0.270 3.740 1.00 11.78 H new ATOM 0 HB ILE A 61 8.902 1.066 1.085 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.666 1.421 3.830 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.673 2.649 3.088 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.947 -0.403 1.771 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.443 -1.349 1.582 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.866 -0.913 3.208 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.296 3.157 2.774 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.074 2.841 1.205 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.052 1.595 1.959 1.00 11.42 H new ATOM 981 N GLN A 62 11.495 -1.522 2.913 1.00 13.97 N ATOM 982 CA GLN A 62 12.404 -2.559 2.428 1.00 15.52 C ATOM 983 C GLN A 62 11.773 -3.928 2.112 1.00 13.94 C ATOM 984 O GLN A 62 10.594 -4.178 2.432 1.00 12.15 O ATOM 985 CB GLN A 62 13.483 -2.767 3.576 1.00 19.53 C ATOM 986 CG GLN A 62 14.566 -1.626 3.577 1.00 26.38 C ATOM 987 CD GLN A 62 15.797 -1.843 4.432 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.960 -1.556 4.046 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.582 -2.291 5.682 1.00 32.71 N ATOM 0 H GLN A 62 11.388 -1.464 3.926 1.00 13.97 H new ATOM 0 HA GLN A 62 12.800 -2.210 1.474 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.983 -2.793 4.544 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.972 -3.732 3.444 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.892 -1.468 2.549 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.085 -0.704 3.904 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.636 -2.521 5.986 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.365 -2.401 6.326 1.00 32.71 H new ATOM 998 N LYS A 63 12.428 -4.868 1.453 1.00 11.73 N ATOM 999 CA LYS A 63 11.994 -6.200 1.379 1.00 11.97 C ATOM 1000 C LYS A 63 11.622 -6.902 2.694 1.00 10.41 C ATOM 1001 O LYS A 63 12.392 -6.860 3.653 1.00 9.59 O ATOM 1002 CB LYS A 63 13.018 -7.028 0.591 1.00 13.73 C ATOM 1003 CG LYS A 63 14.467 -7.129 1.148 1.00 16.98 C ATOM 1004 CD LYS A 63 15.459 -7.487 0.030 1.00 20.19 C ATOM 1005 CE LYS A 63 15.382 -8.962 -0.284 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.575 -9.341 -1.040 1.00 25.97 N ATOM 0 H LYS A 63 13.298 -4.693 0.950 1.00 11.73 H new ATOM 0 HA LYS A 63 11.036 -6.139 0.863 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.626 -8.041 0.497 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.076 -6.615 -0.416 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.753 -6.181 1.604 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.508 -7.885 1.932 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.235 -6.905 -0.864 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.472 -7.225 0.335 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.318 -9.542 0.637 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.483 -9.179 -0.861 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.536 -10.356 -1.264 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.615 -8.793 -1.923 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.423 -9.144 -0.471 1.00 25.97 H new ATOM 1020 N GLU A 64 10.473 -7.596 2.717 1.00 10.04 N ATOM 1021 CA GLU A 64 9.925 -8.359 3.899 1.00 10.94 C ATOM 1022 C GLU A 64 9.573 -7.380 5.032 1.00 9.74 C ATOM 1023 O GLU A 64 9.775 -7.688 6.236 1.00 9.42 O ATOM 1024 CB GLU A 64 10.771 -9.608 4.348 1.00 18.31 C ATOM 1025 CG GLU A 64 10.619 -10.715 3.316 1.00 24.16 C ATOM 1026 CD GLU A 64 11.335 -12.008 3.672 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.813 -12.909 4.339 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.487 -12.124 3.211 1.00 32.61 O ATOM 0 H GLU A 64 9.866 -7.657 1.900 1.00 10.04 H new ATOM 0 HA GLU A 64 9.002 -8.837 3.571 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.821 -9.333 4.451 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.436 -9.957 5.325 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.558 -10.927 3.181 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.997 -10.357 2.358 1.00 24.16 H new ATOM 1035 N SER A 65 9.068 -6.211 4.658 1.00 6.85 N ATOM 1036 CA SER A 65 8.544 -5.296 5.632 1.00 6.90 C ATOM 1037 C SER A 65 7.028 -5.101 5.451 1.00 4.72 C ATOM 1038 O SER A 65 6.535 -5.467 4.372 1.00 3.91 O ATOM 1039 CB SER A 65 9.237 -3.963 5.493 1.00 7.28 C ATOM 1040 OG SER A 65 9.001 -3.097 6.591 1.00 10.56 O ATOM 0 H SER A 65 9.016 -5.887 3.692 1.00 6.85 H new ATOM 0 HA SER A 65 8.723 -5.712 6.623 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.310 -4.127 5.391 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.900 -3.479 4.577 1.00 7.28 H new ATOM 0 HG SER A 65 9.474 -2.251 6.448 1.00 10.56 H new ATOM 1046 N THR A 66 6.333 -4.622 6.452 1.00 4.48 N ATOM 1047 CA THR A 66 4.894 -4.800 6.523 1.00 3.80 C ATOM 1048 C THR A 66 4.167 -3.464 6.354 1.00 4.60 C ATOM 1049 O THR A 66 4.557 -2.542 7.054 1.00 5.33 O ATOM 1050 CB THR A 66 4.425 -5.347 7.830 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.702 -6.781 7.942 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.889 -5.222 8.101 1.00 3.40 C ATOM 0 H THR A 66 6.736 -4.104 7.233 1.00 4.48 H new ATOM 0 HA THR A 66 4.668 -5.504 5.722 1.00 3.80 H new ATOM 0 HB THR A 66 4.973 -4.737 8.548 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.385 -7.109 8.809 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.656 -5.649 9.076 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.602 -4.171 8.087 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.338 -5.759 7.328 1.00 3.40 H new ATOM 1060 N LEU A 67 3.267 -3.234 5.370 1.00 4.17 N ATOM 1061 CA LEU A 67 2.437 -2.082 5.185 1.00 3.85 C ATOM 1062 C LEU A 67 1.090 -2.331 5.846 1.00 3.80 C ATOM 1063 O LEU A 67 0.712 -3.399 6.241 1.00 5.54 O ATOM 1064 CB LEU A 67 2.054 -1.719 3.706 1.00 7.18 C ATOM 1065 CG LEU A 67 3.367 -1.545 2.815 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.876 -1.227 1.369 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.233 -0.376 3.346 1.00 11.66 C ATOM 0 H LEU A 67 3.111 -3.926 4.637 1.00 4.17 H new ATOM 0 HA LEU A 67 3.040 -1.274 5.599 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.423 -2.502 3.285 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.472 -0.797 3.691 1.00 7.18 H new ATOM 0 HG LEU A 67 3.980 -2.446 2.843 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.737 -1.097 0.713 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.262 -2.050 1.004 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.286 -0.311 1.378 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.124 -0.272 2.726 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.657 0.549 3.311 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.529 -0.580 4.375 1.00 11.66 H new ATOM 1079 N HIS A 68 0.260 -1.312 5.984 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.020 -1.277 6.621 1.00 4.17 C ATOM 1081 C HIS A 68 -2.069 -0.719 5.665 1.00 5.32 C ATOM 1082 O HIS A 68 -1.924 0.354 5.070 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.092 -0.607 8.056 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.343 -1.315 9.135 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.037 -1.515 9.030 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.694 -1.876 10.279 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.455 -2.110 10.189 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.410 -2.383 10.986 1.00 16.30 N ATOM 0 H HIS A 68 0.505 -0.396 5.607 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.241 -2.320 6.849 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.711 0.411 7.982 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.139 -0.535 8.352 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.713 -1.938 10.631 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.485 -2.330 10.430 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.416 -2.850 11.893 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.186 -1.428 5.531 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.208 -0.948 4.589 1.00 3.97 C ATOM 1098 C LEU A 69 -5.534 -0.720 5.350 1.00 5.07 C ATOM 1099 O LEU A 69 -6.043 -1.616 6.007 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.358 -1.925 3.366 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.437 -1.670 2.312 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.079 -0.384 1.588 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.505 -2.902 1.380 1.00 9.96 C ATOM 0 H LEU A 69 -3.407 -2.290 6.029 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.900 0.008 4.165 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.399 -1.947 2.849 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.527 -2.924 3.768 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.429 -1.541 2.744 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.831 -0.173 0.828 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.045 0.438 2.303 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.104 -0.493 1.114 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.269 -2.741 0.620 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.538 -3.047 0.898 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.755 -3.787 1.965 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.121 0.470 5.263 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.397 0.776 5.809 1.00 6.26 C ATOM 1117 C VAL A 70 -8.271 1.247 4.626 1.00 9.22 C ATOM 1118 O VAL A 70 -7.987 2.195 3.919 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.337 1.922 6.867 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.744 2.369 7.272 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.571 1.232 8.074 1.00 8.54 C ATOM 0 H VAL A 70 -5.688 1.262 4.789 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.793 -0.105 6.314 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.847 2.827 6.509 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.674 3.168 8.010 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.277 2.732 6.394 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.284 1.525 7.701 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.464 1.945 8.892 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.138 0.367 8.418 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.584 0.910 7.742 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.399 0.528 4.371 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.236 0.816 3.233 1.00 16.06 C ATOM 1133 C LEU A 71 -11.108 2.043 3.602 1.00 18.09 C ATOM 1134 O LEU A 71 -11.859 2.005 4.553 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.008 -0.334 2.597 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.097 -1.487 2.108 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.890 -2.576 1.453 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.985 -1.077 1.138 1.00 19.57 C ATOM 0 H LEU A 71 -9.725 -0.246 4.950 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.569 1.038 2.400 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.723 -0.727 3.320 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.584 0.047 1.754 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.621 -1.834 3.025 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.217 -3.368 1.123 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.607 -2.983 2.166 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.423 -2.171 0.593 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.405 -1.956 0.857 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.426 -0.632 0.246 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.331 -0.350 1.620 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.991 3.076 2.742 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.787 4.310 2.774 1.00 25.83 C ATOM 1152 C ARG A 72 -12.795 4.659 3.879 1.00 27.74 C ATOM 1153 O ARG A 72 -13.875 4.087 3.864 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.420 4.652 1.383 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.880 6.068 1.171 1.00 31.79 C ATOM 1156 CD ARG A 72 -13.525 6.311 -0.183 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.489 7.822 -0.448 1.00 35.08 N ATOM 1158 CZ ARG A 72 -13.288 8.414 -1.651 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -13.205 7.668 -2.773 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.280 9.721 -1.845 1.00 35.02 N ATOM 0 H ARG A 72 -10.313 3.068 1.980 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.954 4.943 3.080 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.689 4.414 0.611 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -13.273 3.992 1.228 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.592 6.329 1.954 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.026 6.737 1.281 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -12.990 5.772 -0.965 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -14.552 5.945 -0.189 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.629 8.437 0.354 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -13.294 6.653 -2.719 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -13.054 8.119 -3.675 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.432 10.354 -1.060 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.122 10.097 -2.780 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.492 5.549 4.799 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.427 6.002 5.834 1.00 30.76 C ATOM 1176 C LEU A 73 -13.984 7.327 5.419 1.00 32.18 C ATOM 1177 O LEU A 73 -13.294 8.244 4.964 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.536 6.195 7.096 1.00 30.53 C ATOM 1179 CG LEU A 73 -11.970 4.869 7.744 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -11.072 5.227 8.934 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -13.104 3.997 8.287 1.00 29.11 C ATOM 0 H LEU A 73 -11.575 5.992 4.859 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.253 5.311 6.004 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.695 6.835 6.830 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.116 6.727 7.850 1.00 30.53 H new ATOM 0 HG LEU A 73 -11.420 4.331 6.972 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -10.681 4.314 9.382 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -10.244 5.847 8.591 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -11.653 5.775 9.676 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -12.687 3.091 8.727 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -13.656 4.550 9.047 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.778 3.728 7.473 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.313 7.521 5.525 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.075 8.696 5.100 1.00 35.33 C ATOM 1195 C ARG A 74 -16.077 9.809 6.133 1.00 36.22 C ATOM 1196 O ARG A 74 -16.440 10.952 5.847 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.582 8.314 4.749 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.709 7.343 3.557 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.301 7.945 2.198 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.446 6.874 1.202 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.409 7.104 -0.129 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.215 8.333 -0.604 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.529 6.105 -0.977 1.00 41.93 N ATOM 0 H ARG A 74 -15.916 6.810 5.938 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.568 9.064 4.208 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.048 7.864 5.625 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.137 9.225 4.526 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.092 6.466 3.752 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.741 6.999 3.493 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.934 8.796 1.946 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.274 8.309 2.228 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.580 5.917 1.529 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.092 9.115 0.039 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.189 8.492 -1.611 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.650 5.153 -0.630 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.501 6.282 -1.981 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.586 9.487 7.319 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.618 10.440 8.432 1.00 36.07 C ATOM 1219 C GLY A 75 -14.309 11.130 8.613 1.00 36.16 C ATOM 1220 O GLY A 75 -14.106 11.728 9.642 1.00 36.26 O ATOM 0 H GLY A 75 -15.164 8.585 7.541 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.397 11.181 8.253 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.882 9.916 9.351 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.448 11.067 7.628 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.201 11.812 7.651 1.00 36.19 C ATOM 1226 C GLY A 76 -11.266 11.225 6.658 1.00 36.20 C ATOM 1227 O GLY A 76 -10.174 10.822 7.087 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.525 11.222 5.428 1.00 0.00 O ATOM 0 H GLY A 76 -13.585 10.503 6.789 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.385 12.861 7.420 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.761 11.778 8.648 1.00 36.19 H new TER 1232 GLY A 76