USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 117:sc= 0.435 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.4 USER MOD Set 2.1: A 7 THR OG1 : rot 133:sc= 0.927 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0467 USER MOD Single : A 1 MET CE :methyl -153:sc= -0.253 (180deg=-1.02) USER MOD Single : A 1 MET N :NH3+ 143:sc= 1.26 (180deg=1.1) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= 1.25 (180deg=1.12) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ -114:sc= 2.83 (180deg=-0.298) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= 1.21 (180deg=0.906) USER MOD Single : A 31 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.043) USER MOD Single : A 41 GLN : amide:sc= 0.545 K(o=0.55,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0805 X(o=-0.081,f=0) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.461 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0815 K(o=-0.081,f=-2.6!) USER MOD Single : A 63 LYS NZ :NH3+ 153:sc= 1.29 (180deg=0.958) USER MOD Single : A 65 SER OG : rot 113:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.588 -3.715 -3.665 1.00 0.78 N ATOM 2 CA MET A 1 13.148 -4.530 -2.511 1.00 0.70 C ATOM 3 C MET A 1 11.775 -5.107 -2.481 1.00 0.62 C ATOM 4 O MET A 1 10.927 -4.684 -3.265 1.00 0.68 O ATOM 5 CB MET A 1 13.364 -3.671 -1.254 1.00 0.75 C ATOM 6 CG MET A 1 12.447 -2.460 -1.071 1.00 0.79 C ATOM 7 SD MET A 1 12.963 -1.519 0.396 1.00 1.10 S ATOM 8 CE MET A 1 11.490 -0.457 0.387 1.00 0.84 C ATOM 0 H1 MET A 1 14.192 -2.937 -3.331 1.00 0.78 H new ATOM 0 H2 MET A 1 14.126 -4.311 -4.326 1.00 0.78 H new ATOM 0 H3 MET A 1 12.756 -3.323 -4.150 1.00 0.78 H new ATOM 0 HA MET A 1 13.753 -5.433 -2.583 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.253 -4.315 -0.381 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.395 -3.317 -1.259 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.487 -1.824 -1.956 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.413 -2.788 -0.960 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.728 0.500 0.852 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.168 -0.290 -0.641 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.689 -0.942 0.944 1.00 0.84 H new ATOM 20 N GLN A 2 11.561 -6.112 -1.615 1.00 0.59 N ATOM 21 CA GLN A 2 10.285 -6.747 -1.490 1.00 0.56 C ATOM 22 C GLN A 2 9.613 -6.085 -0.336 1.00 0.50 C ATOM 23 O GLN A 2 10.250 -5.758 0.663 1.00 0.60 O ATOM 24 CB GLN A 2 10.589 -8.221 -1.174 1.00 0.71 C ATOM 25 CG GLN A 2 9.351 -9.107 -1.021 1.00 1.15 C ATOM 26 CD GLN A 2 9.778 -10.516 -0.633 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.169 -10.794 0.499 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.664 -11.435 -1.628 1.00 1.72 N ATOM 0 H GLN A 2 12.278 -6.489 -0.995 1.00 0.59 H new ATOM 0 HA GLN A 2 9.652 -6.677 -2.375 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.215 -8.628 -1.968 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.171 -8.269 -0.253 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.688 -8.695 -0.261 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.790 -9.130 -1.955 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.334 -11.150 -2.550 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.908 -12.410 -1.453 1.00 1.72 H new ATOM 37 N ILE A 3 8.300 -5.797 -0.370 1.00 0.44 N ATOM 38 CA ILE A 3 7.422 -5.389 0.683 1.00 0.42 C ATOM 39 C ILE A 3 6.141 -6.141 0.561 1.00 0.40 C ATOM 40 O ILE A 3 5.826 -6.808 -0.423 1.00 0.50 O ATOM 41 CB ILE A 3 7.091 -3.928 0.625 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.377 -3.485 -0.665 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.384 -3.106 0.763 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.935 -2.026 -0.762 1.00 0.72 C ATOM 0 H ILE A 3 7.792 -5.860 -1.253 1.00 0.44 H new ATOM 0 HA ILE A 3 7.934 -5.592 1.624 1.00 0.42 H new ATOM 0 HB ILE A 3 6.398 -3.751 1.448 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.041 -3.692 -1.505 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.495 -4.113 -0.794 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.146 -2.043 0.721 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.860 -3.334 1.717 1.00 0.61 H new ATOM 0 HG23 ILE A 3 9.064 -3.358 -0.051 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.447 -1.857 -1.722 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.236 -1.803 0.044 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.806 -1.376 -0.678 1.00 0.72 H new ATOM 56 N PHE A 4 5.323 -6.117 1.629 1.00 0.37 N ATOM 57 CA PHE A 4 4.101 -6.855 1.707 1.00 0.38 C ATOM 58 C PHE A 4 2.867 -6.036 1.874 1.00 0.39 C ATOM 59 O PHE A 4 2.863 -5.063 2.626 1.00 0.60 O ATOM 60 CB PHE A 4 4.241 -7.889 2.836 1.00 0.45 C ATOM 61 CG PHE A 4 5.431 -8.734 2.536 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.442 -9.579 1.452 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.518 -8.727 3.380 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.458 -10.480 1.239 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.521 -9.654 3.224 1.00 1.40 C ATOM 66 CZ PHE A 4 7.462 -10.542 2.176 1.00 0.85 C ATOM 0 H PHE A 4 5.519 -5.566 2.465 1.00 0.37 H new ATOM 0 HA PHE A 4 3.957 -7.335 0.739 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.360 -7.390 3.798 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.344 -8.504 2.904 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.627 -9.534 0.745 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.583 -7.991 4.167 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.467 -11.117 0.367 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.348 -9.684 3.918 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.221 -11.305 2.087 1.00 0.85 H new ATOM 76 N VAL A 5 1.754 -6.221 1.141 1.00 0.35 N ATOM 77 CA VAL A 5 0.581 -5.447 1.402 1.00 0.35 C ATOM 78 C VAL A 5 -0.583 -6.282 1.813 1.00 0.35 C ATOM 79 O VAL A 5 -0.952 -7.284 1.202 1.00 0.46 O ATOM 80 CB VAL A 5 0.114 -4.624 0.239 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.082 -3.741 0.635 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.225 -3.672 -0.237 1.00 0.56 C ATOM 0 H VAL A 5 1.666 -6.895 0.380 1.00 0.35 H new ATOM 0 HA VAL A 5 0.903 -4.792 2.211 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.165 -5.324 -0.548 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.402 -3.154 -0.226 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.905 -4.372 0.970 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.788 -3.070 1.442 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.864 -3.085 -1.081 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.504 -3.003 0.577 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.095 -4.253 -0.544 1.00 0.56 H new ATOM 92 N LYS A 6 -1.129 -6.008 3.011 1.00 0.36 N ATOM 93 CA LYS A 6 -2.266 -6.673 3.567 1.00 0.39 C ATOM 94 C LYS A 6 -3.619 -6.107 3.303 1.00 0.46 C ATOM 95 O LYS A 6 -3.806 -4.925 3.590 1.00 0.53 O ATOM 96 CB LYS A 6 -1.931 -6.774 5.065 1.00 0.54 C ATOM 97 CG LYS A 6 -2.813 -7.734 5.865 1.00 1.22 C ATOM 98 CD LYS A 6 -2.374 -9.183 5.648 1.00 1.37 C ATOM 99 CE LYS A 6 -1.174 -9.833 6.339 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.377 -9.845 7.805 1.00 2.09 N ATOM 0 H LYS A 6 -0.757 -5.283 3.624 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.395 -7.632 3.065 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.892 -7.088 5.169 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.009 -5.780 5.506 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.758 -7.487 6.925 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.854 -7.616 5.564 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -3.237 -9.801 5.895 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.201 -9.290 4.577 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.042 -10.852 5.974 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.263 -9.286 6.094 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.557 -10.288 8.265 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.482 -8.869 8.149 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.236 -10.386 8.032 1.00 2.09 H new ATOM 114 N THR A 7 -4.601 -6.886 2.816 1.00 0.58 N ATOM 115 CA THR A 7 -5.901 -6.389 2.490 1.00 0.78 C ATOM 116 C THR A 7 -6.780 -6.218 3.680 1.00 0.94 C ATOM 117 O THR A 7 -6.452 -6.457 4.841 1.00 0.99 O ATOM 118 CB THR A 7 -6.592 -7.148 1.395 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.940 -8.465 1.798 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.679 -7.209 0.159 1.00 0.92 C ATOM 0 H THR A 7 -4.489 -7.885 2.645 1.00 0.58 H new ATOM 0 HA THR A 7 -5.711 -5.393 2.089 1.00 0.78 H new ATOM 0 HB THR A 7 -7.516 -6.622 1.156 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.870 -8.649 1.548 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.180 -7.760 -0.637 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.461 -6.197 -0.182 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.748 -7.713 0.419 1.00 0.92 H new ATOM 128 N LEU A 8 -8.021 -5.795 3.385 1.00 1.17 N ATOM 129 CA LEU A 8 -9.056 -5.859 4.369 1.00 1.39 C ATOM 130 C LEU A 8 -9.454 -7.254 4.713 1.00 1.44 C ATOM 131 O LEU A 8 -9.607 -7.549 5.896 1.00 1.60 O ATOM 132 CB LEU A 8 -10.284 -5.195 3.726 1.00 1.66 C ATOM 133 CG LEU A 8 -10.345 -3.666 3.570 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.696 -3.226 2.979 1.00 2.53 C ATOM 135 CD2 LEU A 8 -10.247 -3.096 4.995 1.00 2.43 C ATOM 0 H LEU A 8 -8.305 -5.415 2.482 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.700 -5.381 5.282 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.401 -5.626 2.732 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.155 -5.495 4.308 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.550 -3.320 2.909 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.713 -2.141 2.879 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.830 -3.683 1.999 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.503 -3.542 3.640 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -10.285 -2.007 4.955 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.080 -3.466 5.593 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -9.307 -3.410 5.449 1.00 2.43 H new ATOM 147 N THR A 9 -9.614 -8.150 3.723 1.00 1.41 N ATOM 148 CA THR A 9 -10.073 -9.494 3.899 1.00 1.51 C ATOM 149 C THR A 9 -8.981 -10.301 4.512 1.00 1.37 C ATOM 150 O THR A 9 -9.188 -11.327 5.159 1.00 1.62 O ATOM 151 CB THR A 9 -10.494 -10.139 2.611 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.477 -10.266 1.629 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.466 -9.141 1.959 1.00 2.08 C ATOM 0 H THR A 9 -9.413 -7.925 2.749 1.00 1.41 H new ATOM 0 HA THR A 9 -10.950 -9.457 4.545 1.00 1.51 H new ATOM 0 HB THR A 9 -10.861 -11.132 2.870 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.846 -10.697 0.830 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.818 -9.544 1.009 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.316 -8.976 2.621 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.953 -8.195 1.784 1.00 2.08 H new ATOM 161 N GLY A 10 -7.702 -9.893 4.425 1.00 1.18 N ATOM 162 CA GLY A 10 -6.602 -10.483 5.123 1.00 1.22 C ATOM 163 C GLY A 10 -5.601 -11.115 4.218 1.00 0.99 C ATOM 164 O GLY A 10 -4.825 -11.938 4.702 1.00 1.31 O ATOM 0 H GLY A 10 -7.421 -9.109 3.836 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.108 -9.718 5.722 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.981 -11.235 5.816 1.00 1.22 H new ATOM 168 N LYS A 11 -5.492 -10.719 2.937 1.00 0.73 N ATOM 169 CA LYS A 11 -4.616 -11.291 1.962 1.00 0.60 C ATOM 170 C LYS A 11 -3.229 -10.752 2.036 1.00 0.51 C ATOM 171 O LYS A 11 -3.202 -9.540 2.243 1.00 0.63 O ATOM 172 CB LYS A 11 -5.138 -11.093 0.529 1.00 0.75 C ATOM 173 CG LYS A 11 -4.439 -11.933 -0.542 1.00 0.87 C ATOM 174 CD LYS A 11 -5.147 -12.101 -1.887 1.00 1.04 C ATOM 175 CE LYS A 11 -4.306 -12.841 -2.930 1.00 1.30 C ATOM 176 NZ LYS A 11 -4.973 -12.908 -4.249 1.00 1.40 N ATOM 0 H LYS A 11 -6.050 -9.953 2.560 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.591 -12.354 2.201 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.203 -11.325 0.512 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.037 -10.040 0.265 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.461 -11.490 -0.731 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.264 -12.926 -0.128 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.080 -12.643 -1.733 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.411 -11.117 -2.276 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.344 -12.341 -3.038 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.102 -13.852 -2.577 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.255 -12.963 -4.999 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.580 -13.751 -4.288 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.554 -12.056 -4.388 1.00 1.40 H new ATOM 190 N THR A 12 -2.123 -11.513 1.957 1.00 0.49 N ATOM 191 CA THR A 12 -0.856 -10.861 1.836 1.00 0.48 C ATOM 192 C THR A 12 -0.474 -10.788 0.398 1.00 0.52 C ATOM 193 O THR A 12 -0.313 -11.855 -0.193 1.00 0.72 O ATOM 194 CB THR A 12 0.271 -11.490 2.603 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.039 -11.686 3.974 1.00 0.77 O ATOM 196 CG2 THR A 12 1.467 -10.526 2.649 1.00 0.78 C ATOM 0 H THR A 12 -2.101 -12.533 1.976 1.00 0.49 H new ATOM 0 HA THR A 12 -1.001 -9.875 2.278 1.00 0.48 H new ATOM 0 HB THR A 12 0.470 -12.435 2.098 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.726 -12.099 4.427 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.283 -10.985 3.206 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.798 -10.308 1.634 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.169 -9.600 3.140 1.00 0.78 H new ATOM 204 N ILE A 13 -0.294 -9.595 -0.197 1.00 0.48 N ATOM 205 CA ILE A 13 0.163 -9.273 -1.513 1.00 0.55 C ATOM 206 C ILE A 13 1.643 -9.117 -1.464 1.00 0.51 C ATOM 207 O ILE A 13 2.228 -8.295 -0.761 1.00 0.56 O ATOM 208 CB ILE A 13 -0.581 -8.128 -2.135 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.101 -8.156 -1.905 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.206 -7.981 -3.620 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.827 -7.012 -2.612 1.00 1.55 C ATOM 0 H ILE A 13 -0.499 -8.741 0.322 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.064 -10.090 -2.198 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.255 -7.230 -1.610 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.500 -9.107 -2.258 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.303 -8.103 -0.835 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.756 -7.145 -4.053 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.864 -7.796 -3.708 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.461 -8.898 -4.152 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.897 -7.083 -2.414 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.452 -6.058 -2.241 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.651 -7.078 -3.686 1.00 1.55 H new ATOM 223 N THR A 14 2.408 -9.871 -2.276 1.00 0.55 N ATOM 224 CA THR A 14 3.836 -9.828 -2.327 1.00 0.54 C ATOM 225 C THR A 14 4.206 -8.945 -3.469 1.00 0.55 C ATOM 226 O THR A 14 3.925 -9.289 -4.616 1.00 0.72 O ATOM 227 CB THR A 14 4.511 -11.150 -2.538 1.00 0.67 C ATOM 228 OG1 THR A 14 4.430 -11.915 -1.344 1.00 1.08 O ATOM 229 CG2 THR A 14 6.023 -10.983 -2.764 1.00 1.03 C ATOM 0 H THR A 14 2.009 -10.544 -2.930 1.00 0.55 H new ATOM 0 HA THR A 14 4.172 -9.471 -1.353 1.00 0.54 H new ATOM 0 HB THR A 14 4.022 -11.614 -3.395 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.869 -12.781 -1.480 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.479 -11.962 -2.913 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.193 -10.365 -3.646 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.470 -10.503 -1.893 1.00 1.03 H new ATOM 237 N LEU A 15 4.794 -7.778 -3.152 1.00 0.50 N ATOM 238 CA LEU A 15 5.194 -6.790 -4.104 1.00 0.55 C ATOM 239 C LEU A 15 6.621 -6.381 -3.971 1.00 0.52 C ATOM 240 O LEU A 15 7.243 -6.524 -2.919 1.00 0.58 O ATOM 241 CB LEU A 15 4.375 -5.502 -3.914 1.00 0.69 C ATOM 242 CG LEU A 15 2.912 -5.651 -4.365 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.230 -4.293 -4.126 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.818 -6.121 -5.826 1.00 1.55 C ATOM 0 H LEU A 15 5.000 -7.512 -2.189 1.00 0.50 H new ATOM 0 HA LEU A 15 5.033 -7.255 -5.077 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.398 -5.214 -2.863 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.843 -4.694 -4.476 1.00 0.69 H new ATOM 0 HG LEU A 15 2.400 -6.423 -3.790 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.186 -4.351 -4.433 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.284 -4.040 -3.067 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.737 -3.524 -4.709 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.770 -6.216 -6.111 1.00 1.55 H new ATOM 0 HD22 LEU A 15 3.306 -5.393 -6.474 1.00 1.55 H new ATOM 0 HD23 LEU A 15 3.311 -7.088 -5.930 1.00 1.55 H new ATOM 256 N GLU A 16 7.193 -5.941 -5.107 1.00 0.59 N ATOM 257 CA GLU A 16 8.493 -5.350 -5.169 1.00 0.63 C ATOM 258 C GLU A 16 8.317 -3.890 -5.406 1.00 0.65 C ATOM 259 O GLU A 16 7.416 -3.464 -6.126 1.00 0.81 O ATOM 260 CB GLU A 16 9.446 -6.082 -6.130 1.00 0.76 C ATOM 261 CG GLU A 16 9.539 -7.560 -5.739 1.00 1.41 C ATOM 262 CD GLU A 16 10.371 -8.276 -6.793 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.578 -7.754 -7.921 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.819 -9.438 -6.605 1.00 1.92 O ATOM 0 H GLU A 16 6.732 -5.999 -6.015 1.00 0.59 H new ATOM 0 HA GLU A 16 9.016 -5.467 -4.220 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.087 -5.989 -7.155 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.435 -5.624 -6.096 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.997 -7.666 -4.756 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.544 -8.000 -5.676 1.00 1.41 H new ATOM 271 N VAL A 17 9.200 -3.033 -4.861 1.00 0.61 N ATOM 272 CA VAL A 17 9.219 -1.604 -4.901 1.00 0.63 C ATOM 273 C VAL A 17 10.678 -1.306 -4.849 1.00 0.65 C ATOM 274 O VAL A 17 11.561 -2.136 -4.632 1.00 0.76 O ATOM 275 CB VAL A 17 8.565 -1.038 -3.676 1.00 0.70 C ATOM 276 CG1 VAL A 17 7.034 -1.183 -3.730 1.00 0.96 C ATOM 277 CG2 VAL A 17 9.204 -1.597 -2.393 1.00 0.92 C ATOM 0 H VAL A 17 9.994 -3.390 -4.329 1.00 0.61 H new ATOM 0 HA VAL A 17 8.699 -1.190 -5.765 1.00 0.63 H new ATOM 0 HB VAL A 17 8.750 0.036 -3.653 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.596 -0.761 -2.825 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.649 -0.652 -4.601 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.771 -2.238 -3.803 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.708 -1.168 -1.523 1.00 0.92 H new ATOM 0 HG22 VAL A 17 9.095 -2.681 -2.375 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.263 -1.339 -2.371 1.00 0.92 H new ATOM 287 N GLU A 18 10.963 0.007 -4.909 1.00 0.68 N ATOM 288 CA GLU A 18 12.207 0.537 -4.445 1.00 0.74 C ATOM 289 C GLU A 18 11.878 1.798 -3.723 1.00 0.71 C ATOM 290 O GLU A 18 10.790 2.368 -3.792 1.00 0.74 O ATOM 291 CB GLU A 18 13.186 0.796 -5.604 1.00 0.88 C ATOM 292 CG GLU A 18 12.907 2.047 -6.440 1.00 1.16 C ATOM 293 CD GLU A 18 13.488 2.074 -7.847 1.00 1.71 C ATOM 294 OE1 GLU A 18 12.933 1.495 -8.819 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.524 2.782 -7.958 1.00 2.35 O ATOM 0 H GLU A 18 10.324 0.708 -5.283 1.00 0.68 H new ATOM 0 HA GLU A 18 12.710 -0.174 -3.790 1.00 0.74 H new ATOM 0 HB2 GLU A 18 14.193 0.872 -5.195 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.175 -0.071 -6.265 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.827 2.171 -6.516 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.290 2.911 -5.897 1.00 1.16 H new ATOM 302 N PRO A 19 12.710 2.263 -2.839 1.00 0.74 N ATOM 303 CA PRO A 19 12.471 3.407 -2.008 1.00 0.74 C ATOM 304 C PRO A 19 12.072 4.681 -2.669 1.00 0.70 C ATOM 305 O PRO A 19 11.526 5.538 -1.975 1.00 0.74 O ATOM 306 CB PRO A 19 13.705 3.623 -1.135 1.00 0.86 C ATOM 307 CG PRO A 19 14.361 2.234 -1.112 1.00 0.95 C ATOM 308 CD PRO A 19 13.835 1.484 -2.346 1.00 0.82 C ATOM 0 HA PRO A 19 11.577 3.156 -1.437 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.370 4.376 -1.556 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.437 3.959 -0.133 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.447 2.317 -1.142 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.108 1.700 -0.196 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.610 1.393 -3.107 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.525 0.472 -2.085 1.00 0.82 H new ATOM 316 N SER A 20 12.390 4.903 -3.957 1.00 0.70 N ATOM 317 CA SER A 20 12.014 6.094 -4.656 1.00 0.74 C ATOM 318 C SER A 20 10.601 6.103 -5.126 1.00 0.71 C ATOM 319 O SER A 20 10.085 7.147 -5.521 1.00 0.80 O ATOM 320 CB SER A 20 12.854 6.450 -5.895 1.00 0.89 C ATOM 321 OG SER A 20 14.255 6.550 -5.680 1.00 1.45 O ATOM 0 H SER A 20 12.919 4.242 -4.525 1.00 0.70 H new ATOM 0 HA SER A 20 12.188 6.831 -3.872 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.675 5.696 -6.662 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.497 7.400 -6.293 1.00 0.89 H new ATOM 0 HG SER A 20 14.700 6.777 -6.523 1.00 1.45 H new ATOM 327 N ASP A 21 9.949 4.926 -5.090 1.00 0.70 N ATOM 328 CA ASP A 21 8.590 4.807 -5.516 1.00 0.73 C ATOM 329 C ASP A 21 7.631 5.422 -4.558 1.00 0.64 C ATOM 330 O ASP A 21 7.838 5.320 -3.349 1.00 0.66 O ATOM 331 CB ASP A 21 8.192 3.355 -5.831 1.00 0.87 C ATOM 332 CG ASP A 21 8.947 2.671 -6.963 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.180 3.334 -8.009 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.131 1.433 -6.825 1.00 1.69 O ATOM 0 H ASP A 21 10.366 4.054 -4.764 1.00 0.70 H new ATOM 0 HA ASP A 21 8.530 5.372 -6.446 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.324 2.762 -4.926 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.129 3.338 -6.071 1.00 0.87 H new ATOM 339 N THR A 22 6.467 5.842 -5.086 1.00 0.63 N ATOM 340 CA THR A 22 5.354 6.364 -4.356 1.00 0.58 C ATOM 341 C THR A 22 4.468 5.250 -3.917 1.00 0.53 C ATOM 342 O THR A 22 4.483 4.096 -4.340 1.00 0.58 O ATOM 343 CB THR A 22 4.594 7.449 -5.060 1.00 0.63 C ATOM 344 OG1 THR A 22 3.886 6.948 -6.184 1.00 0.70 O ATOM 345 CG2 THR A 22 5.497 8.611 -5.502 1.00 0.75 C ATOM 0 H THR A 22 6.293 5.814 -6.091 1.00 0.63 H new ATOM 0 HA THR A 22 5.767 6.863 -3.479 1.00 0.58 H new ATOM 0 HB THR A 22 3.881 7.832 -4.330 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.401 7.681 -6.618 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.896 9.368 -6.006 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.977 9.052 -4.628 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.260 8.239 -6.186 1.00 0.75 H new ATOM 353 N ILE A 23 3.521 5.537 -3.004 1.00 0.51 N ATOM 354 CA ILE A 23 2.465 4.732 -2.473 1.00 0.48 C ATOM 355 C ILE A 23 1.436 4.519 -3.529 1.00 0.48 C ATOM 356 O ILE A 23 0.789 3.474 -3.588 1.00 0.51 O ATOM 357 CB ILE A 23 1.902 5.440 -1.275 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.900 5.471 -0.105 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.581 4.808 -0.805 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.219 4.112 0.515 1.00 0.73 C ATOM 0 H ILE A 23 3.499 6.466 -2.583 1.00 0.51 H new ATOM 0 HA ILE A 23 2.825 3.751 -2.163 1.00 0.48 H new ATOM 0 HB ILE A 23 1.706 6.464 -1.593 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.830 5.920 -0.454 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.503 6.123 0.673 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.207 5.350 0.064 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.153 4.860 -1.609 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.752 3.765 -0.536 1.00 0.61 H new ATOM 0 HD11 ILE A 23 3.931 4.242 1.330 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.303 3.664 0.901 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.651 3.459 -0.243 1.00 0.73 H new ATOM 372 N GLU A 24 1.198 5.504 -4.414 1.00 0.50 N ATOM 373 CA GLU A 24 0.421 5.302 -5.596 1.00 0.53 C ATOM 374 C GLU A 24 0.809 4.159 -6.470 1.00 0.50 C ATOM 375 O GLU A 24 -0.046 3.409 -6.938 1.00 0.55 O ATOM 376 CB GLU A 24 0.167 6.644 -6.304 1.00 0.64 C ATOM 377 CG GLU A 24 -0.934 6.574 -7.364 1.00 0.95 C ATOM 378 CD GLU A 24 -1.046 7.922 -8.061 1.00 1.05 C ATOM 379 OE1 GLU A 24 -0.022 8.367 -8.645 1.00 1.56 O ATOM 380 OE2 GLU A 24 -2.165 8.501 -8.030 1.00 1.62 O ATOM 0 H GLU A 24 1.551 6.455 -4.307 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.547 4.928 -5.263 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.103 7.393 -5.560 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.092 6.979 -6.773 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.707 5.794 -8.090 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.885 6.311 -6.901 1.00 0.95 H new ATOM 387 N ASN A 25 2.127 4.017 -6.698 1.00 0.51 N ATOM 388 CA ASN A 25 2.649 2.963 -7.510 1.00 0.52 C ATOM 389 C ASN A 25 2.623 1.562 -7.002 1.00 0.47 C ATOM 390 O ASN A 25 2.798 0.573 -7.712 1.00 0.53 O ATOM 391 CB ASN A 25 4.104 3.424 -7.696 1.00 0.64 C ATOM 392 CG ASN A 25 4.720 2.879 -8.976 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.009 2.550 -9.923 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.061 3.022 -9.158 1.00 1.57 N ATOM 0 H ASN A 25 2.838 4.640 -6.315 1.00 0.51 H new ATOM 0 HA ASN A 25 2.018 2.854 -8.392 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.139 4.513 -7.713 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.698 3.099 -6.842 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.471 2.856 -10.077 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.656 3.295 -8.375 1.00 1.57 H new ATOM 401 N VAL A 26 2.275 1.416 -5.710 1.00 0.45 N ATOM 402 CA VAL A 26 1.933 0.189 -5.061 1.00 0.44 C ATOM 403 C VAL A 26 0.475 -0.049 -5.254 1.00 0.40 C ATOM 404 O VAL A 26 0.091 -1.212 -5.369 1.00 0.44 O ATOM 405 CB VAL A 26 2.276 0.319 -3.606 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.780 -0.762 -2.633 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.806 0.450 -3.520 1.00 0.62 C ATOM 0 H VAL A 26 2.230 2.213 -5.076 1.00 0.45 H new ATOM 0 HA VAL A 26 2.483 -0.656 -5.476 1.00 0.44 H new ATOM 0 HB VAL A 26 1.726 1.193 -3.258 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.111 -0.522 -1.623 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.691 -0.802 -2.658 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.185 -1.730 -2.927 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.105 0.548 -2.476 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.272 -0.437 -3.949 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.127 1.332 -4.073 1.00 0.62 H new ATOM 417 N LYS A 27 -0.414 0.959 -5.200 1.00 0.40 N ATOM 418 CA LYS A 27 -1.799 0.691 -5.437 1.00 0.41 C ATOM 419 C LYS A 27 -2.223 0.461 -6.847 1.00 0.38 C ATOM 420 O LYS A 27 -3.137 -0.332 -7.072 1.00 0.42 O ATOM 421 CB LYS A 27 -2.686 1.806 -4.861 1.00 0.51 C ATOM 422 CG LYS A 27 -2.350 2.169 -3.413 1.00 0.76 C ATOM 423 CD LYS A 27 -3.177 3.356 -2.912 1.00 0.82 C ATOM 424 CE LYS A 27 -3.124 4.688 -3.661 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.193 5.626 -3.256 1.00 1.11 N ATOM 0 H LYS A 27 -0.185 1.932 -4.998 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.933 -0.263 -4.927 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.586 2.696 -5.482 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.729 1.494 -4.916 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.530 1.306 -2.772 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.289 2.408 -3.336 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.219 3.038 -2.886 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.877 3.550 -1.882 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.155 5.156 -3.489 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.202 4.499 -4.732 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.841 5.780 -4.055 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.721 5.226 -2.454 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.770 6.533 -2.973 1.00 1.11 H new ATOM 439 N ALA A 28 -1.433 1.003 -7.790 1.00 0.39 N ATOM 440 CA ALA A 28 -1.417 0.717 -9.191 1.00 0.39 C ATOM 441 C ALA A 28 -1.004 -0.704 -9.373 1.00 0.36 C ATOM 442 O ALA A 28 -1.720 -1.364 -10.125 1.00 0.42 O ATOM 443 CB ALA A 28 -0.420 1.628 -9.927 1.00 0.51 C ATOM 0 H ALA A 28 -0.739 1.710 -7.546 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.411 0.892 -9.603 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.427 1.390 -10.991 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.707 2.670 -9.786 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.581 1.470 -9.526 1.00 0.51 H new ATOM 449 N LYS A 29 0.032 -1.243 -8.705 1.00 0.39 N ATOM 450 CA LYS A 29 0.206 -2.660 -8.636 1.00 0.43 C ATOM 451 C LYS A 29 -0.902 -3.474 -8.061 1.00 0.44 C ATOM 452 O LYS A 29 -1.138 -4.593 -8.514 1.00 0.54 O ATOM 453 CB LYS A 29 1.538 -3.108 -8.012 1.00 0.54 C ATOM 454 CG LYS A 29 2.761 -2.655 -8.812 1.00 0.65 C ATOM 455 CD LYS A 29 4.103 -3.061 -8.201 1.00 1.08 C ATOM 456 CE LYS A 29 5.210 -2.488 -9.088 1.00 1.24 C ATOM 457 NZ LYS A 29 6.538 -3.014 -8.700 1.00 1.44 N ATOM 0 H LYS A 29 0.745 -0.701 -8.216 1.00 0.39 H new ATOM 0 HA LYS A 29 0.205 -2.881 -9.703 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.608 -2.713 -6.999 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.547 -4.195 -7.932 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.694 -3.068 -9.819 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.734 -1.570 -8.910 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.191 -2.679 -7.184 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.184 -4.146 -8.142 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.009 -2.736 -10.130 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.212 -1.401 -9.014 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.276 -2.341 -8.989 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.572 -3.143 -7.669 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.700 -3.928 -9.169 1.00 1.44 H new ATOM 471 N ILE A 30 -1.697 -2.986 -7.090 1.00 0.41 N ATOM 472 CA ILE A 30 -2.778 -3.786 -6.603 1.00 0.44 C ATOM 473 C ILE A 30 -3.992 -3.833 -7.466 1.00 0.45 C ATOM 474 O ILE A 30 -4.852 -4.710 -7.408 1.00 0.56 O ATOM 475 CB ILE A 30 -3.045 -3.387 -5.182 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.834 -3.536 -4.246 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.226 -4.115 -4.518 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.992 -2.688 -2.984 1.00 1.32 C ATOM 0 H ILE A 30 -1.598 -2.069 -6.655 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.467 -4.830 -6.640 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.294 -2.332 -5.299 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.714 -4.583 -3.969 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.927 -3.240 -4.773 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.342 -3.761 -3.494 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.139 -3.912 -5.077 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.035 -5.188 -4.512 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.118 -2.818 -2.346 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.086 -1.638 -3.261 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.885 -3.002 -2.444 1.00 1.32 H new ATOM 490 N GLN A 31 -4.123 -2.823 -8.344 1.00 0.41 N ATOM 491 CA GLN A 31 -5.066 -2.928 -9.413 1.00 0.48 C ATOM 492 C GLN A 31 -4.792 -4.086 -10.311 1.00 0.52 C ATOM 493 O GLN A 31 -5.692 -4.670 -10.912 1.00 0.66 O ATOM 494 CB GLN A 31 -5.126 -1.643 -10.256 1.00 0.52 C ATOM 495 CG GLN A 31 -6.081 -1.632 -11.451 1.00 0.70 C ATOM 496 CD GLN A 31 -6.165 -0.230 -12.037 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.056 0.533 -11.666 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.158 0.174 -12.856 1.00 1.43 N ATOM 0 H GLN A 31 -3.590 -1.954 -8.317 1.00 0.41 H new ATOM 0 HA GLN A 31 -6.030 -3.086 -8.930 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.401 -0.820 -9.597 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.122 -1.434 -10.625 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.734 -2.332 -12.211 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.071 -1.965 -11.139 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.437 -0.488 -13.142 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.124 1.139 -13.184 1.00 1.43 H new ATOM 507 N ASP A 32 -3.520 -4.494 -10.467 1.00 0.50 N ATOM 508 CA ASP A 32 -3.250 -5.737 -11.118 1.00 0.60 C ATOM 509 C ASP A 32 -3.552 -6.949 -10.304 1.00 0.65 C ATOM 510 O ASP A 32 -4.225 -7.869 -10.767 1.00 0.81 O ATOM 511 CB ASP A 32 -1.833 -5.704 -11.713 1.00 0.67 C ATOM 512 CG ASP A 32 -1.652 -6.738 -12.815 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.611 -6.985 -13.593 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.514 -7.279 -12.833 1.00 1.55 O ATOM 0 H ASP A 32 -2.698 -3.979 -10.152 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.959 -5.842 -11.939 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.631 -4.710 -12.112 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.104 -5.885 -10.923 1.00 0.67 H new ATOM 519 N LYS A 33 -3.010 -6.948 -9.073 1.00 0.62 N ATOM 520 CA LYS A 33 -3.051 -8.080 -8.200 1.00 0.73 C ATOM 521 C LYS A 33 -4.449 -8.534 -7.957 1.00 0.69 C ATOM 522 O LYS A 33 -4.717 -9.718 -8.153 1.00 0.83 O ATOM 523 CB LYS A 33 -2.267 -7.924 -6.887 1.00 0.85 C ATOM 524 CG LYS A 33 -0.748 -8.002 -7.051 1.00 1.31 C ATOM 525 CD LYS A 33 -0.205 -9.428 -6.940 1.00 1.71 C ATOM 526 CE LYS A 33 1.322 -9.367 -6.983 1.00 2.26 C ATOM 527 NZ LYS A 33 1.864 -10.733 -6.805 1.00 2.62 N ATOM 0 H LYS A 33 -2.531 -6.140 -8.675 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.519 -8.863 -8.741 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.524 -6.966 -6.435 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.587 -8.700 -6.192 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.472 -7.589 -8.021 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.274 -7.379 -6.292 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.540 -9.890 -6.012 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.583 -10.043 -7.757 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.656 -8.951 -7.933 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.695 -8.709 -6.198 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.903 -10.701 -6.833 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.554 -11.113 -5.888 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.516 -11.347 -7.569 1.00 2.62 H new ATOM 541 N GLU A 34 -5.291 -7.598 -7.483 1.00 0.63 N ATOM 542 CA GLU A 34 -6.633 -7.824 -7.046 1.00 0.67 C ATOM 543 C GLU A 34 -7.660 -7.291 -7.984 1.00 0.69 C ATOM 544 O GLU A 34 -8.542 -8.068 -8.346 1.00 0.95 O ATOM 545 CB GLU A 34 -6.783 -7.288 -5.612 1.00 0.73 C ATOM 546 CG GLU A 34 -5.830 -7.983 -4.636 1.00 0.83 C ATOM 547 CD GLU A 34 -6.268 -9.420 -4.391 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.266 -9.602 -3.643 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.659 -10.389 -4.917 1.00 1.37 O ATOM 0 H GLU A 34 -5.015 -6.620 -7.400 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.822 -8.898 -7.042 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.591 -6.215 -5.604 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.811 -7.430 -5.278 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.817 -7.969 -5.037 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.807 -7.438 -3.692 1.00 0.83 H new ATOM 556 N GLY A 35 -7.582 -5.974 -8.247 1.00 0.63 N ATOM 557 CA GLY A 35 -8.421 -5.358 -9.227 1.00 0.68 C ATOM 558 C GLY A 35 -9.087 -4.089 -8.817 1.00 0.76 C ATOM 559 O GLY A 35 -9.935 -3.536 -9.513 1.00 1.12 O ATOM 0 H GLY A 35 -6.937 -5.336 -7.781 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.822 -5.159 -10.115 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.192 -6.072 -9.516 1.00 0.68 H new ATOM 563 N ILE A 36 -8.656 -3.581 -7.648 1.00 0.70 N ATOM 564 CA ILE A 36 -9.304 -2.430 -7.101 1.00 0.76 C ATOM 565 C ILE A 36 -8.682 -1.170 -7.596 1.00 0.71 C ATOM 566 O ILE A 36 -7.461 -1.275 -7.696 1.00 0.73 O ATOM 567 CB ILE A 36 -9.252 -2.357 -5.603 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.455 -3.747 -4.975 1.00 0.91 C ATOM 569 CG2 ILE A 36 -10.279 -1.401 -4.973 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.955 -3.866 -3.537 1.00 1.16 C ATOM 0 H ILE A 36 -7.883 -3.953 -7.096 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.340 -2.532 -7.425 1.00 0.76 H new ATOM 0 HB ILE A 36 -8.258 -1.964 -5.388 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.517 -3.992 -5.000 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.942 -4.488 -5.588 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -10.169 -1.412 -3.889 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -10.111 -0.390 -5.345 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -11.286 -1.722 -5.239 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.137 -4.877 -3.171 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.886 -3.655 -3.505 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.485 -3.151 -2.907 1.00 1.16 H new ATOM 582 N PRO A 37 -9.171 -0.029 -7.982 1.00 0.75 N ATOM 583 CA PRO A 37 -8.418 1.031 -8.587 1.00 0.79 C ATOM 584 C PRO A 37 -7.643 1.786 -7.562 1.00 0.75 C ATOM 585 O PRO A 37 -8.182 1.848 -6.459 1.00 0.75 O ATOM 586 CB PRO A 37 -9.492 1.994 -9.088 1.00 0.95 C ATOM 587 CG PRO A 37 -10.752 1.150 -9.332 1.00 1.02 C ATOM 588 CD PRO A 37 -10.595 0.050 -8.271 1.00 0.85 C ATOM 0 HA PRO A 37 -7.733 0.646 -9.343 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.685 2.776 -8.354 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.173 2.489 -10.005 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.666 1.727 -9.192 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.784 0.743 -10.343 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.163 0.291 -7.372 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.972 -0.904 -8.640 1.00 0.85 H new ATOM 596 N PRO A 38 -6.530 2.373 -7.892 1.00 0.81 N ATOM 597 CA PRO A 38 -5.700 3.042 -6.933 1.00 0.85 C ATOM 598 C PRO A 38 -6.331 4.279 -6.392 1.00 0.89 C ATOM 599 O PRO A 38 -5.890 4.695 -5.322 1.00 0.99 O ATOM 600 CB PRO A 38 -4.426 3.398 -7.696 1.00 1.01 C ATOM 601 CG PRO A 38 -5.010 3.620 -9.100 1.00 1.25 C ATOM 602 CD PRO A 38 -6.054 2.505 -9.261 1.00 0.98 C ATOM 0 HA PRO A 38 -5.520 2.402 -6.069 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -3.939 4.290 -7.301 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.689 2.596 -7.673 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.465 4.606 -9.189 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.238 3.555 -9.866 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.851 2.783 -9.950 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.616 1.580 -9.637 1.00 0.98 H new ATOM 610 N ASP A 39 -7.369 4.843 -7.037 1.00 0.96 N ATOM 611 CA ASP A 39 -8.228 5.866 -6.529 1.00 1.11 C ATOM 612 C ASP A 39 -8.823 5.464 -5.224 1.00 1.00 C ATOM 613 O ASP A 39 -8.563 6.215 -4.285 1.00 1.14 O ATOM 614 CB ASP A 39 -9.292 6.200 -7.589 1.00 1.39 C ATOM 615 CG ASP A 39 -8.646 6.359 -8.958 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.371 5.304 -9.591 1.00 2.23 O ATOM 617 OD2 ASP A 39 -8.406 7.502 -9.431 1.00 2.25 O ATOM 0 H ASP A 39 -7.625 4.561 -7.983 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.652 6.770 -6.331 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.041 5.409 -7.623 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.811 7.119 -7.316 1.00 1.39 H new ATOM 622 N GLN A 40 -9.588 4.362 -5.132 1.00 0.87 N ATOM 623 CA GLN A 40 -10.316 3.805 -4.034 1.00 0.84 C ATOM 624 C GLN A 40 -9.530 3.202 -2.921 1.00 0.67 C ATOM 625 O GLN A 40 -10.000 3.010 -1.801 1.00 0.80 O ATOM 626 CB GLN A 40 -11.268 2.733 -4.592 1.00 0.95 C ATOM 627 CG GLN A 40 -12.394 3.213 -5.508 1.00 1.32 C ATOM 628 CD GLN A 40 -13.433 3.898 -4.632 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.567 5.119 -4.571 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.022 3.117 -3.686 1.00 2.02 N ATOM 0 H GLN A 40 -9.710 3.777 -5.958 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.816 4.658 -3.575 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.672 2.004 -5.141 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.718 2.208 -3.749 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.010 3.903 -6.259 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.837 2.374 -6.044 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.919 2.103 -3.725 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.567 3.546 -2.938 1.00 2.02 H new ATOM 639 N GLN A 41 -8.248 2.910 -3.203 1.00 0.56 N ATOM 640 CA GLN A 41 -7.417 2.308 -2.207 1.00 0.51 C ATOM 641 C GLN A 41 -6.607 3.320 -1.473 1.00 0.49 C ATOM 642 O GLN A 41 -6.252 4.368 -2.011 1.00 0.65 O ATOM 643 CB GLN A 41 -6.338 1.384 -2.794 1.00 0.67 C ATOM 644 CG GLN A 41 -6.870 0.153 -3.531 1.00 0.69 C ATOM 645 CD GLN A 41 -5.648 -0.490 -4.173 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.615 -0.615 -3.517 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.776 -0.775 -5.495 1.00 0.61 N ATOM 0 H GLN A 41 -7.794 3.086 -4.099 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.129 1.773 -1.579 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.721 1.962 -3.482 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.687 1.051 -1.985 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.361 -0.535 -2.843 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.608 0.433 -4.283 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.673 -0.641 -5.961 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.975 -1.123 -6.022 1.00 0.61 H new ATOM 656 N ARG A 42 -6.294 3.148 -0.176 1.00 0.47 N ATOM 657 CA ARG A 42 -5.381 3.930 0.599 1.00 0.55 C ATOM 658 C ARG A 42 -4.492 3.106 1.466 1.00 0.46 C ATOM 659 O ARG A 42 -4.888 2.088 2.032 1.00 0.52 O ATOM 660 CB ARG A 42 -6.088 4.976 1.477 1.00 0.73 C ATOM 661 CG ARG A 42 -6.645 6.040 0.528 1.00 1.04 C ATOM 662 CD ARG A 42 -7.170 7.271 1.271 1.00 1.28 C ATOM 663 NE ARG A 42 -7.606 8.246 0.233 1.00 1.69 N ATOM 664 CZ ARG A 42 -7.904 9.497 0.689 1.00 2.19 C ATOM 665 NH1 ARG A 42 -8.501 9.711 1.898 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.524 10.599 -0.022 1.00 2.78 N ATOM 0 H ARG A 42 -6.715 2.400 0.374 1.00 0.47 H new ATOM 0 HA ARG A 42 -4.770 4.441 -0.145 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.889 4.517 2.057 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.391 5.419 2.189 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.864 6.346 -0.168 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.450 5.607 -0.066 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.001 7.003 1.924 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.394 7.701 1.904 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.677 7.995 -0.753 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.740 8.920 2.496 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -8.708 10.662 2.204 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.015 10.489 -0.899 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -7.750 11.532 0.324 1.00 2.78 H new ATOM 680 N LEU A 43 -3.192 3.420 1.610 1.00 0.46 N ATOM 681 CA LEU A 43 -2.341 2.723 2.524 1.00 0.42 C ATOM 682 C LEU A 43 -2.107 3.304 3.876 1.00 0.43 C ATOM 683 O LEU A 43 -2.176 4.512 4.098 1.00 0.55 O ATOM 684 CB LEU A 43 -0.995 2.445 1.834 1.00 0.55 C ATOM 685 CG LEU A 43 -0.961 1.576 0.566 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.463 1.107 0.224 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.889 0.359 0.725 1.00 1.12 C ATOM 0 H LEU A 43 -2.727 4.163 1.088 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.907 1.821 2.758 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.552 3.408 1.582 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.341 1.976 2.569 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.313 2.196 -0.259 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.438 0.497 -0.679 1.00 1.17 H new ATOM 0 HD12 LEU A 43 1.102 1.974 0.058 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.860 0.517 1.050 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.854 -0.246 -0.181 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.561 -0.240 1.575 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.910 0.700 0.894 1.00 1.12 H new ATOM 699 N ILE A 44 -2.013 2.393 4.861 1.00 0.42 N ATOM 700 CA ILE A 44 -1.777 2.695 6.239 1.00 0.46 C ATOM 701 C ILE A 44 -0.497 1.980 6.509 1.00 0.42 C ATOM 702 O ILE A 44 -0.339 0.867 6.010 1.00 0.53 O ATOM 703 CB ILE A 44 -2.923 2.344 7.138 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.141 3.269 6.971 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.492 2.013 8.578 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.265 3.071 7.987 1.00 1.27 C ATOM 0 H ILE A 44 -2.107 1.392 4.686 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.695 3.761 6.449 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.313 1.388 6.788 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.800 4.303 7.030 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.550 3.125 5.971 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.371 1.768 9.174 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.812 1.161 8.568 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.987 2.875 9.014 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.072 3.773 7.778 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.643 2.051 7.917 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.882 3.248 8.992 1.00 1.27 H new ATOM 718 N PHE A 45 0.471 2.524 7.268 1.00 0.42 N ATOM 719 CA PHE A 45 1.628 1.855 7.778 1.00 0.46 C ATOM 720 C PHE A 45 1.807 2.533 9.092 1.00 0.68 C ATOM 721 O PHE A 45 1.855 3.759 9.180 1.00 1.50 O ATOM 722 CB PHE A 45 2.890 1.995 6.910 1.00 0.56 C ATOM 723 CG PHE A 45 4.046 1.246 7.478 1.00 0.64 C ATOM 724 CD1 PHE A 45 3.934 0.040 8.130 1.00 1.19 C ATOM 725 CD2 PHE A 45 5.281 1.829 7.328 1.00 1.08 C ATOM 726 CE1 PHE A 45 5.042 -0.609 8.621 1.00 1.33 C ATOM 727 CE2 PHE A 45 6.407 1.095 7.619 1.00 1.20 C ATOM 728 CZ PHE A 45 6.276 -0.078 8.325 1.00 1.02 C ATOM 0 H PHE A 45 0.442 3.505 7.545 1.00 0.42 H new ATOM 0 HA PHE A 45 1.488 0.775 7.819 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.680 1.630 5.905 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.151 3.049 6.818 1.00 0.56 H new ATOM 0 HD1 PHE A 45 2.958 -0.405 8.258 1.00 1.19 H new ATOM 0 HD2 PHE A 45 5.366 2.850 6.986 1.00 1.08 H new ATOM 0 HE1 PHE A 45 4.947 -1.504 9.218 1.00 1.33 H new ATOM 0 HE2 PHE A 45 7.380 1.435 7.298 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.165 -0.595 8.655 1.00 1.02 H new ATOM 738 N ALA A 46 1.759 1.735 10.174 1.00 0.81 N ATOM 739 CA ALA A 46 2.051 2.275 11.466 1.00 0.96 C ATOM 740 C ALA A 46 1.162 3.314 12.059 1.00 0.97 C ATOM 741 O ALA A 46 1.593 4.393 12.461 1.00 1.21 O ATOM 742 CB ALA A 46 3.531 2.686 11.529 1.00 1.20 C ATOM 0 H ALA A 46 1.525 0.742 10.158 1.00 0.81 H new ATOM 0 HA ALA A 46 1.820 1.440 12.127 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.753 3.097 12.514 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.159 1.813 11.351 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.732 3.439 10.767 1.00 1.20 H new ATOM 748 N GLY A 47 -0.149 3.013 12.092 1.00 0.99 N ATOM 749 CA GLY A 47 -1.235 3.772 12.629 1.00 1.10 C ATOM 750 C GLY A 47 -1.522 5.087 11.988 1.00 1.03 C ATOM 751 O GLY A 47 -2.416 5.834 12.384 1.00 1.30 O ATOM 0 H GLY A 47 -0.482 2.134 11.695 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -2.137 3.162 12.570 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.037 3.946 13.686 1.00 1.10 H new ATOM 755 N LYS A 48 -0.794 5.463 10.923 1.00 0.98 N ATOM 756 CA LYS A 48 -1.107 6.664 10.212 1.00 1.05 C ATOM 757 C LYS A 48 -1.405 6.338 8.789 1.00 0.84 C ATOM 758 O LYS A 48 -0.960 5.333 8.236 1.00 0.81 O ATOM 759 CB LYS A 48 0.060 7.666 10.193 1.00 1.42 C ATOM 760 CG LYS A 48 1.368 7.148 9.593 1.00 1.61 C ATOM 761 CD LYS A 48 2.499 8.164 9.768 1.00 1.87 C ATOM 762 CE LYS A 48 3.797 7.589 9.198 1.00 2.22 C ATOM 763 NZ LYS A 48 5.070 8.180 9.666 1.00 2.55 N ATOM 0 H LYS A 48 0.003 4.943 10.556 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.958 7.110 10.727 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -0.251 8.548 9.633 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.254 7.990 11.216 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.643 6.208 10.071 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.226 6.937 8.533 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.247 9.095 9.260 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.628 8.402 10.824 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.819 6.522 9.422 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.760 7.686 8.113 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.867 7.699 9.202 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.091 9.192 9.429 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.148 8.065 10.697 1.00 2.55 H new ATOM 777 N GLN A 49 -2.230 7.199 8.167 1.00 0.84 N ATOM 778 CA GLN A 49 -2.505 7.065 6.770 1.00 0.80 C ATOM 779 C GLN A 49 -1.435 7.752 5.994 1.00 0.72 C ATOM 780 O GLN A 49 -0.950 8.848 6.268 1.00 0.83 O ATOM 781 CB GLN A 49 -3.905 7.664 6.554 1.00 1.03 C ATOM 782 CG GLN A 49 -5.027 6.899 7.260 1.00 1.67 C ATOM 783 CD GLN A 49 -6.332 7.660 7.076 1.00 1.92 C ATOM 784 OE1 GLN A 49 -7.353 7.179 6.589 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.402 8.932 7.551 1.00 2.48 N ATOM 0 H GLN A 49 -2.702 7.979 8.624 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.505 6.031 6.425 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.906 8.696 6.906 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.116 7.692 5.485 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -5.115 5.894 6.848 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.800 6.790 8.321 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.577 9.369 7.963 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.279 9.450 7.495 1.00 2.48 H new ATOM 794 N LEU A 50 -1.005 7.097 4.901 1.00 0.69 N ATOM 795 CA LEU A 50 0.059 7.480 4.025 1.00 0.66 C ATOM 796 C LEU A 50 -0.505 8.237 2.873 1.00 0.72 C ATOM 797 O LEU A 50 -1.560 7.903 2.337 1.00 0.90 O ATOM 798 CB LEU A 50 0.909 6.283 3.571 1.00 0.65 C ATOM 799 CG LEU A 50 1.215 5.242 4.661 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.128 4.145 4.085 1.00 0.77 C ATOM 801 CD2 LEU A 50 1.936 6.044 5.758 1.00 0.74 C ATOM 0 H LEU A 50 -1.441 6.223 4.606 1.00 0.69 H new ATOM 0 HA LEU A 50 0.743 8.127 4.574 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.395 5.784 2.750 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.853 6.658 3.175 1.00 0.65 H new ATOM 0 HG LEU A 50 0.325 4.741 5.042 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.344 3.408 4.859 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.627 3.657 3.249 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.060 4.592 3.739 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.195 5.380 6.583 1.00 0.74 H new ATOM 0 HD22 LEU A 50 2.844 6.486 5.348 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.280 6.835 6.121 1.00 0.74 H new ATOM 813 N GLU A 51 0.206 9.247 2.338 1.00 0.70 N ATOM 814 CA GLU A 51 -0.088 9.948 1.126 1.00 0.76 C ATOM 815 C GLU A 51 0.457 9.293 -0.097 1.00 0.77 C ATOM 816 O GLU A 51 1.570 8.772 -0.102 1.00 1.23 O ATOM 817 CB GLU A 51 0.224 11.452 1.189 1.00 0.88 C ATOM 818 CG GLU A 51 -0.925 12.076 1.985 1.00 1.35 C ATOM 819 CD GLU A 51 -0.764 13.567 2.246 1.00 1.46 C ATOM 820 OE1 GLU A 51 -1.105 14.258 1.249 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.211 14.028 3.280 1.00 1.94 O ATOM 0 H GLU A 51 1.051 9.599 2.789 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.172 9.880 1.031 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.182 11.634 1.675 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.287 11.882 0.189 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.858 11.911 1.445 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.014 11.559 2.940 1.00 1.35 H new ATOM 828 N ASP A 52 -0.358 9.381 -1.164 1.00 0.66 N ATOM 829 CA ASP A 52 -0.248 8.817 -2.473 1.00 0.65 C ATOM 830 C ASP A 52 0.990 9.248 -3.181 1.00 0.60 C ATOM 831 O ASP A 52 1.810 8.401 -3.533 1.00 0.62 O ATOM 832 CB ASP A 52 -1.535 9.125 -3.257 1.00 0.81 C ATOM 833 CG ASP A 52 -2.836 8.858 -2.513 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.037 7.691 -2.080 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.631 9.808 -2.282 1.00 1.56 O ATOM 0 H ASP A 52 -1.216 9.928 -1.091 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.147 7.735 -2.388 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.516 10.173 -3.555 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.532 8.533 -4.172 1.00 0.81 H new ATOM 840 N GLY A 53 1.228 10.554 -3.400 1.00 0.68 N ATOM 841 CA GLY A 53 2.416 11.153 -3.923 1.00 0.73 C ATOM 842 C GLY A 53 3.471 11.460 -2.916 1.00 0.72 C ATOM 843 O GLY A 53 4.186 12.445 -3.093 1.00 0.97 O ATOM 0 H GLY A 53 0.518 11.256 -3.190 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.838 10.487 -4.675 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.143 12.077 -4.432 1.00 0.73 H new ATOM 847 N ARG A 54 3.741 10.621 -1.899 1.00 0.64 N ATOM 848 CA ARG A 54 5.024 10.618 -1.269 1.00 0.63 C ATOM 849 C ARG A 54 5.697 9.340 -1.638 1.00 0.59 C ATOM 850 O ARG A 54 5.149 8.245 -1.752 1.00 0.62 O ATOM 851 CB ARG A 54 4.887 10.762 0.256 1.00 0.69 C ATOM 852 CG ARG A 54 4.266 12.100 0.664 1.00 0.82 C ATOM 853 CD ARG A 54 5.204 13.225 0.223 1.00 1.18 C ATOM 854 NE ARG A 54 6.147 13.418 1.359 1.00 1.50 N ATOM 855 CZ ARG A 54 6.002 14.419 2.276 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.782 14.996 2.483 1.00 2.48 N ATOM 857 NH2 ARG A 54 7.054 14.695 3.102 1.00 2.49 N ATOM 0 H ARG A 54 3.076 9.950 -1.516 1.00 0.64 H new ATOM 0 HA ARG A 54 5.620 11.466 -1.607 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.273 9.948 0.641 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.870 10.666 0.717 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.287 12.220 0.201 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.115 12.134 1.743 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.737 12.958 -0.690 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.650 14.140 0.012 1.00 1.18 H new ATOM 0 HE ARG A 54 6.934 12.776 1.456 1.00 1.50 H new ATOM 0 HH11 ARG A 54 3.971 14.680 1.951 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.681 15.743 3.170 1.00 2.48 H new ATOM 0 HH21 ARG A 54 7.918 14.159 3.024 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.975 15.437 3.797 1.00 2.49 H new ATOM 871 N THR A 55 7.040 9.367 -1.696 1.00 0.63 N ATOM 872 CA THR A 55 7.973 8.298 -1.877 1.00 0.61 C ATOM 873 C THR A 55 8.113 7.529 -0.609 1.00 0.59 C ATOM 874 O THR A 55 7.707 7.985 0.459 1.00 0.64 O ATOM 875 CB THR A 55 9.319 8.647 -2.438 1.00 0.68 C ATOM 876 OG1 THR A 55 10.125 9.506 -1.645 1.00 0.75 O ATOM 877 CG2 THR A 55 9.171 9.493 -3.713 1.00 0.76 C ATOM 0 H THR A 55 7.531 10.256 -1.603 1.00 0.63 H new ATOM 0 HA THR A 55 7.529 7.691 -2.666 1.00 0.61 H new ATOM 0 HB THR A 55 9.774 7.663 -2.548 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.942 9.035 -1.380 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.159 9.736 -4.105 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.612 8.930 -4.461 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.637 10.414 -3.479 1.00 0.76 H new ATOM 885 N LEU A 56 8.529 6.255 -0.722 1.00 0.58 N ATOM 886 CA LEU A 56 8.872 5.429 0.393 1.00 0.59 C ATOM 887 C LEU A 56 9.994 5.951 1.220 1.00 0.64 C ATOM 888 O LEU A 56 10.077 5.731 2.428 1.00 0.70 O ATOM 889 CB LEU A 56 9.090 3.954 0.015 1.00 0.60 C ATOM 890 CG LEU A 56 7.939 3.297 -0.766 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.456 1.908 -1.179 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.604 3.358 -0.008 1.00 1.03 C ATOM 0 H LEU A 56 8.630 5.784 -1.621 1.00 0.58 H new ATOM 0 HA LEU A 56 7.987 5.470 1.028 1.00 0.59 H new ATOM 0 HB2 LEU A 56 10.000 3.880 -0.581 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.259 3.383 0.928 1.00 0.60 H new ATOM 0 HG LEU A 56 7.672 3.837 -1.674 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.683 1.384 -1.741 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.344 2.020 -1.801 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.708 1.334 -0.288 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.826 2.881 -0.603 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.703 2.838 0.945 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.335 4.399 0.173 1.00 1.03 H new ATOM 904 N SER A 57 11.052 6.531 0.624 1.00 0.68 N ATOM 905 CA SER A 57 12.141 7.152 1.313 1.00 0.75 C ATOM 906 C SER A 57 11.683 8.134 2.336 1.00 0.76 C ATOM 907 O SER A 57 12.058 8.101 3.507 1.00 0.84 O ATOM 908 CB SER A 57 13.267 7.645 0.389 1.00 0.84 C ATOM 909 OG SER A 57 12.736 8.614 -0.504 1.00 1.19 O ATOM 0 H SER A 57 11.152 6.568 -0.390 1.00 0.68 H new ATOM 0 HA SER A 57 12.628 6.363 1.886 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.076 8.078 0.978 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.690 6.810 -0.169 1.00 0.84 H new ATOM 0 HG SER A 57 13.446 8.936 -1.097 1.00 1.19 H new ATOM 915 N ASP A 58 10.673 8.967 2.030 1.00 0.75 N ATOM 916 CA ASP A 58 10.015 9.932 2.855 1.00 0.78 C ATOM 917 C ASP A 58 9.453 9.314 4.089 1.00 0.77 C ATOM 918 O ASP A 58 9.647 9.844 5.181 1.00 0.86 O ATOM 919 CB ASP A 58 8.886 10.596 2.047 1.00 0.83 C ATOM 920 CG ASP A 58 8.899 12.106 2.240 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.184 12.633 3.348 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.758 12.816 1.208 1.00 1.90 O ATOM 0 H ASP A 58 10.273 8.960 1.092 1.00 0.75 H new ATOM 0 HA ASP A 58 10.750 10.675 3.164 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.002 10.359 0.989 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.923 10.193 2.360 1.00 0.83 H new ATOM 927 N TYR A 59 8.838 8.126 3.947 1.00 0.72 N ATOM 928 CA TYR A 59 8.322 7.428 5.082 1.00 0.73 C ATOM 929 C TYR A 59 9.339 6.556 5.734 1.00 0.76 C ATOM 930 O TYR A 59 8.973 6.050 6.794 1.00 0.89 O ATOM 931 CB TYR A 59 7.113 6.593 4.627 1.00 0.73 C ATOM 932 CG TYR A 59 5.867 7.395 4.469 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.342 8.111 5.519 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.288 7.452 3.223 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.311 8.978 5.243 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.205 8.269 2.999 1.00 0.70 C ATOM 937 CZ TYR A 59 3.768 9.120 3.988 1.00 0.74 C ATOM 938 OH TYR A 59 2.761 10.076 3.735 1.00 0.86 O ATOM 0 H TYR A 59 8.699 7.653 3.054 1.00 0.72 H new ATOM 0 HA TYR A 59 8.026 8.162 5.831 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.349 6.112 3.678 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.936 5.799 5.352 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.725 7.997 6.522 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.685 6.853 2.417 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.910 9.575 6.049 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.697 8.243 2.046 1.00 0.70 H new ATOM 0 HH TYR A 59 3.005 10.607 2.948 1.00 0.86 H new ATOM 948 N ASN A 60 10.493 6.274 5.103 1.00 0.74 N ATOM 949 CA ASN A 60 11.502 5.428 5.661 1.00 0.79 C ATOM 950 C ASN A 60 11.191 3.973 5.755 1.00 0.75 C ATOM 951 O ASN A 60 11.614 3.203 6.615 1.00 0.86 O ATOM 952 CB ASN A 60 11.997 5.904 7.037 1.00 0.95 C ATOM 953 CG ASN A 60 12.387 7.376 7.026 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.491 7.714 6.602 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.550 8.226 7.676 1.00 1.83 N ATOM 0 H ASN A 60 10.731 6.643 4.182 1.00 0.74 H new ATOM 0 HA ASN A 60 12.286 5.527 4.910 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.215 5.742 7.779 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.855 5.304 7.341 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.827 9.195 7.832 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.644 7.895 8.008 1.00 1.83 H new ATOM 962 N ILE A 61 10.270 3.572 4.860 1.00 0.67 N ATOM 963 CA ILE A 61 9.828 2.216 4.750 1.00 0.65 C ATOM 964 C ILE A 61 10.892 1.338 4.187 1.00 0.66 C ATOM 965 O ILE A 61 11.327 1.507 3.048 1.00 0.75 O ATOM 966 CB ILE A 61 8.605 2.202 3.882 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.444 3.094 4.353 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.096 0.758 3.737 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.082 2.807 3.724 1.00 0.82 C ATOM 0 H ILE A 61 9.822 4.205 4.197 1.00 0.67 H new ATOM 0 HA ILE A 61 9.594 1.823 5.740 1.00 0.65 H new ATOM 0 HB ILE A 61 8.930 2.623 2.931 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.351 2.994 5.434 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.704 4.133 4.150 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.207 0.747 3.106 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.872 0.143 3.281 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.848 0.359 4.721 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.341 3.496 4.130 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.145 2.938 2.644 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.786 1.782 3.948 1.00 0.82 H new ATOM 981 N GLN A 62 11.437 0.403 4.986 1.00 0.67 N ATOM 982 CA GLN A 62 12.437 -0.516 4.539 1.00 0.70 C ATOM 983 C GLN A 62 11.761 -1.714 3.964 1.00 0.62 C ATOM 984 O GLN A 62 10.541 -1.818 4.081 1.00 0.64 O ATOM 985 CB GLN A 62 13.348 -0.948 5.699 1.00 0.85 C ATOM 986 CG GLN A 62 14.121 0.252 6.249 1.00 1.27 C ATOM 987 CD GLN A 62 15.060 -0.315 7.304 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.311 -1.519 7.334 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.682 0.592 8.104 1.00 2.16 N ATOM 0 H GLN A 62 11.177 0.283 5.965 1.00 0.67 H new ATOM 0 HA GLN A 62 13.056 -0.028 3.786 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.749 -1.397 6.492 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.046 -1.712 5.356 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.678 0.755 5.459 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.445 0.989 6.682 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.438 1.580 8.040 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.393 0.284 8.767 1.00 2.16 H new ATOM 998 N LYS A 63 12.534 -2.699 3.475 1.00 0.64 N ATOM 999 CA LYS A 63 12.196 -4.000 2.987 1.00 0.62 C ATOM 1000 C LYS A 63 11.431 -4.904 3.891 1.00 0.59 C ATOM 1001 O LYS A 63 11.602 -4.894 5.110 1.00 0.66 O ATOM 1002 CB LYS A 63 13.444 -4.756 2.500 1.00 0.74 C ATOM 1003 CG LYS A 63 14.176 -5.654 3.499 1.00 0.89 C ATOM 1004 CD LYS A 63 15.364 -6.436 2.936 1.00 1.11 C ATOM 1005 CE LYS A 63 16.316 -7.030 3.977 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.496 -7.757 4.972 1.00 2.12 N ATOM 0 H LYS A 63 13.542 -2.556 3.416 1.00 0.64 H new ATOM 0 HA LYS A 63 11.510 -3.758 2.176 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.150 -5.372 1.650 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.157 -4.020 2.129 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.529 -5.036 4.325 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.461 -6.364 3.915 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.982 -7.246 2.315 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.934 -5.776 2.283 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.029 -7.704 3.503 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.895 -6.243 4.460 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.062 -8.518 5.399 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.186 -7.098 5.714 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.663 -8.167 4.503 1.00 2.12 H new ATOM 1020 N GLU A 64 10.483 -5.697 3.362 1.00 0.57 N ATOM 1021 CA GLU A 64 9.833 -6.744 4.088 1.00 0.58 C ATOM 1022 C GLU A 64 8.787 -6.260 5.033 1.00 0.56 C ATOM 1023 O GLU A 64 8.272 -7.007 5.865 1.00 0.70 O ATOM 1024 CB GLU A 64 10.698 -7.905 4.601 1.00 0.72 C ATOM 1025 CG GLU A 64 11.484 -8.636 3.510 1.00 0.96 C ATOM 1026 CD GLU A 64 12.444 -9.646 4.120 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.949 -10.667 4.667 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.692 -9.479 4.049 1.00 1.71 O ATOM 0 H GLU A 64 10.158 -5.607 2.399 1.00 0.57 H new ATOM 0 HA GLU A 64 9.290 -7.261 3.297 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.399 -7.520 5.342 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.056 -8.622 5.112 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.794 -9.144 2.837 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.040 -7.915 2.911 1.00 0.96 H new ATOM 1035 N SER A 65 8.422 -4.970 4.936 1.00 0.51 N ATOM 1036 CA SER A 65 7.429 -4.245 5.667 1.00 0.51 C ATOM 1037 C SER A 65 6.052 -4.588 5.215 1.00 0.43 C ATOM 1038 O SER A 65 5.924 -4.972 4.053 1.00 0.50 O ATOM 1039 CB SER A 65 7.600 -2.734 5.436 1.00 0.65 C ATOM 1040 OG SER A 65 8.796 -2.283 6.054 1.00 1.04 O ATOM 0 H SER A 65 8.883 -4.362 4.259 1.00 0.51 H new ATOM 0 HA SER A 65 7.559 -4.512 6.716 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.630 -2.522 4.367 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.744 -2.196 5.844 1.00 0.65 H new ATOM 0 HG SER A 65 9.437 -2.009 5.365 1.00 1.04 H new ATOM 1046 N THR A 66 5.050 -4.599 6.113 1.00 0.45 N ATOM 1047 CA THR A 66 3.705 -4.932 5.761 1.00 0.45 C ATOM 1048 C THR A 66 2.940 -3.660 5.890 1.00 0.43 C ATOM 1049 O THR A 66 2.775 -3.032 6.935 1.00 0.58 O ATOM 1050 CB THR A 66 3.044 -5.972 6.617 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.696 -7.224 6.460 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.602 -6.190 6.126 1.00 0.78 C ATOM 0 H THR A 66 5.176 -4.373 7.100 1.00 0.45 H new ATOM 0 HA THR A 66 3.720 -5.367 4.762 1.00 0.45 H new ATOM 0 HB THR A 66 3.083 -5.631 7.651 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.257 -7.894 7.024 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.117 -6.945 6.745 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.048 -5.254 6.196 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.618 -6.526 5.089 1.00 0.78 H new ATOM 1060 N LEU A 67 2.480 -3.185 4.719 1.00 0.38 N ATOM 1061 CA LEU A 67 1.649 -2.035 4.548 1.00 0.38 C ATOM 1062 C LEU A 67 0.212 -2.414 4.441 1.00 0.37 C ATOM 1063 O LEU A 67 -0.206 -3.299 3.697 1.00 0.50 O ATOM 1064 CB LEU A 67 1.913 -1.250 3.251 1.00 0.46 C ATOM 1065 CG LEU A 67 3.421 -0.985 3.109 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.534 -0.007 1.928 1.00 1.40 C ATOM 1067 CD2 LEU A 67 4.241 -0.319 4.227 1.00 1.31 C ATOM 0 H LEU A 67 2.705 -3.636 3.832 1.00 0.38 H new ATOM 0 HA LEU A 67 1.882 -1.430 5.424 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.550 -1.814 2.392 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.367 -0.307 3.267 1.00 0.46 H new ATOM 0 HG LEU A 67 3.840 -1.990 3.052 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.582 0.237 1.757 1.00 1.40 H new ATOM 0 HD12 LEU A 67 3.118 -0.468 1.032 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.982 0.905 2.157 1.00 1.40 H new ATOM 0 HD21 LEU A 67 5.281 -0.231 3.912 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.839 0.673 4.432 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.185 -0.927 5.130 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.632 -1.786 5.279 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.025 -2.109 5.304 1.00 0.37 C ATOM 1081 C HIS A 68 -2.742 -1.337 4.251 1.00 0.35 C ATOM 1082 O HIS A 68 -2.404 -0.169 4.056 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.648 -1.790 6.673 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.367 -2.850 7.695 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.235 -2.689 8.471 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.911 -4.075 7.923 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.152 -3.853 9.169 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -2.132 -4.689 8.882 1.00 1.51 N ATOM 0 H HIS A 68 -0.352 -1.058 5.936 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.123 -3.178 5.117 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.262 -0.835 7.030 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.726 -1.676 6.560 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.786 -4.489 7.444 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.369 -4.070 9.881 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -2.284 -5.611 9.290 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.650 -2.035 3.545 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.474 -1.503 2.505 1.00 0.38 C ATOM 1098 C LEU A 69 -5.829 -1.365 3.110 1.00 0.41 C ATOM 1099 O LEU A 69 -6.419 -2.339 3.574 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.455 -2.453 1.296 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.627 -2.420 0.302 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -6.144 -1.088 -0.266 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.351 -3.386 -0.863 1.00 1.14 C ATOM 0 H LEU A 69 -3.818 -3.027 3.710 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.130 -0.539 2.132 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.542 -2.253 0.735 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.377 -3.471 1.679 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.449 -2.715 0.954 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.973 -1.280 -0.948 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.486 -0.452 0.551 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -5.340 -0.586 -0.804 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.185 -3.358 -1.564 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.436 -3.087 -1.375 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.236 -4.399 -0.476 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.412 -0.153 3.152 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.762 0.062 3.574 1.00 0.56 C ATOM 1117 C VAL A 70 -8.445 0.762 2.450 1.00 0.55 C ATOM 1118 O VAL A 70 -7.805 1.301 1.548 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.849 0.932 4.793 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -6.971 0.288 5.879 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.368 2.380 4.598 1.00 0.97 C ATOM 0 H VAL A 70 -5.929 0.704 2.884 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.217 -0.896 3.826 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.905 0.996 5.055 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.009 0.894 6.784 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.339 -0.714 6.098 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -5.942 0.227 5.526 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.471 2.927 5.535 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.322 2.378 4.292 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.970 2.863 3.828 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.788 0.806 2.423 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.450 1.544 1.391 1.00 0.84 C ATOM 1133 C LEU A 71 -10.595 2.985 1.740 1.00 0.85 C ATOM 1134 O LEU A 71 -10.501 3.384 2.900 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.825 0.923 1.093 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.654 -0.515 0.575 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.991 -1.268 0.466 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -11.049 -0.447 -0.837 1.00 2.78 C ATOM 0 H LEU A 71 -10.402 0.345 3.094 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.829 1.488 0.497 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.436 0.922 1.996 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.352 1.525 0.352 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.017 -1.046 1.283 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.811 -2.277 0.096 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.460 -1.320 1.448 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.650 -0.741 -0.223 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.918 -1.457 -1.226 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.718 0.111 -1.493 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -10.082 0.054 -0.795 1.00 2.78 H new ATOM 1150 N ARG A 72 -10.931 3.797 0.722 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.222 5.191 0.848 1.00 1.10 C ATOM 1152 C ARG A 72 -12.589 5.366 1.414 1.00 1.35 C ATOM 1153 O ARG A 72 -13.541 5.720 0.719 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.062 5.767 -0.568 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.086 7.280 -0.804 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.497 7.647 -2.169 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.618 9.130 -2.241 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.216 9.937 -3.266 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.328 9.521 -4.561 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.027 11.264 -3.007 1.00 3.75 N ATOM 0 H ARG A 72 -11.003 3.463 -0.239 1.00 0.92 H new ATOM 0 HA ARG A 72 -10.558 5.717 1.534 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.115 5.396 -0.960 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.852 5.334 -1.182 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.112 7.642 -0.740 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.522 7.781 -0.017 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.458 7.329 -2.251 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.043 7.164 -2.980 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.047 9.592 -1.439 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.715 8.600 -4.769 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.025 10.131 -5.321 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -10.186 11.628 -2.067 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -9.727 11.892 -3.753 1.00 3.75 H new ATOM 1174 N LEU A 73 -12.586 5.286 2.756 1.00 1.54 N ATOM 1175 CA LEU A 73 -13.730 5.689 3.512 1.00 1.93 C ATOM 1176 C LEU A 73 -13.454 7.043 4.071 1.00 2.13 C ATOM 1177 O LEU A 73 -12.300 7.432 4.242 1.00 2.57 O ATOM 1178 CB LEU A 73 -13.960 4.714 4.679 1.00 2.23 C ATOM 1179 CG LEU A 73 -14.241 3.312 4.113 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -14.252 2.290 5.262 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.501 3.193 3.240 1.00 3.14 C ATOM 0 H LEU A 73 -11.801 4.946 3.312 1.00 1.54 H new ATOM 0 HA LEU A 73 -14.613 5.697 2.873 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -13.084 4.690 5.327 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -14.799 5.049 5.289 1.00 2.23 H new ATOM 0 HG LEU A 73 -13.427 3.097 3.421 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -14.451 1.296 4.863 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -13.283 2.293 5.761 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -15.030 2.556 5.978 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.607 2.165 2.892 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.377 3.470 3.826 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.413 3.859 2.382 1.00 3.14 H new ATOM 1193 N ARG A 74 -14.502 7.810 4.426 1.00 2.32 N ATOM 1194 CA ARG A 74 -14.437 9.049 5.136 1.00 2.55 C ATOM 1195 C ARG A 74 -14.824 8.846 6.560 1.00 2.58 C ATOM 1196 O ARG A 74 -15.322 7.779 6.913 1.00 3.08 O ATOM 1197 CB ARG A 74 -15.220 10.094 4.324 1.00 3.29 C ATOM 1198 CG ARG A 74 -16.725 9.825 4.271 1.00 4.01 C ATOM 1199 CD ARG A 74 -17.511 10.921 3.549 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.271 10.571 2.121 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.833 11.437 1.161 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -16.112 12.570 1.406 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.882 11.139 -0.170 1.00 6.80 N ATOM 0 H ARG A 74 -15.460 7.544 4.200 1.00 2.32 H new ATOM 0 HA ARG A 74 -13.427 9.450 5.221 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.050 11.080 4.757 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -14.828 10.120 3.307 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.899 8.873 3.770 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.105 9.725 5.288 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.571 10.900 3.803 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -17.144 11.918 3.794 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.448 9.607 1.838 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -15.864 12.820 2.363 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -15.821 13.167 0.632 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -17.256 10.242 -0.478 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.545 11.814 -0.856 1.00 6.80 H new ATOM 1217 N GLY A 75 -14.503 9.773 7.481 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.542 9.664 8.906 1.00 3.22 C ATOM 1219 C GLY A 75 -13.303 9.115 9.527 1.00 3.16 C ATOM 1220 O GLY A 75 -12.325 9.798 9.828 1.00 3.57 O ATOM 0 H GLY A 75 -14.182 10.697 7.192 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -14.735 10.651 9.326 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -15.383 9.029 9.185 1.00 3.22 H new ATOM 1224 N GLY A 76 -13.259 7.791 9.756 1.00 3.14 N ATOM 1225 CA GLY A 76 -12.079 7.149 10.245 1.00 3.37 C ATOM 1226 C GLY A 76 -11.979 5.652 9.987 1.00 3.48 C ATOM 1227 O GLY A 76 -12.668 4.912 10.737 1.00 3.87 O ATOM 1228 OXT GLY A 76 -11.245 5.219 9.059 1.00 3.70 O ATOM 0 H GLY A 76 -14.046 7.161 9.601 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -11.212 7.634 9.795 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -12.016 7.317 11.320 1.00 3.37 H new TER 1232 GLY A 76