USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.2) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 1.05 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.00848 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 178:sc= 0.923 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot -141:sc= 0.793 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 173:sc= 2.45 (180deg=2.35) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.09) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 136:sc= 1.19 (180deg=-0.205) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00685) USER MOD Single : A 31 GLN : amide:sc= -0.0873 K(o=-0.087,f=-3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.802 K(o=-0.8,f=-2.7!) USER MOD Single : A 41 GLN : amide:sc= -0.888 K(o=-0.89,f=-5.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0111 X(o=-0.011,f=-0.027) USER MOD Single : A 55 THR OG1 : rot -69:sc= 0.508 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.959 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc=-0.00249 X(o=-0.0025,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 61:sc= 0.87 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.722 -4.033 -4.178 1.00 0.78 N ATOM 2 CA MET A 1 12.534 -4.265 -2.729 1.00 0.70 C ATOM 3 C MET A 1 11.175 -4.800 -2.438 1.00 0.62 C ATOM 4 O MET A 1 10.175 -4.385 -3.025 1.00 0.68 O ATOM 5 CB MET A 1 12.676 -2.870 -2.097 1.00 0.75 C ATOM 6 CG MET A 1 12.493 -2.845 -0.578 1.00 0.79 C ATOM 7 SD MET A 1 12.696 -1.185 0.137 1.00 1.10 S ATOM 8 CE MET A 1 10.960 -0.657 0.065 1.00 0.84 C ATOM 0 H1 MET A 1 13.630 -3.551 -4.338 1.00 0.78 H new ATOM 0 H2 MET A 1 12.721 -4.945 -4.679 1.00 0.78 H new ATOM 0 H3 MET A 1 11.947 -3.440 -4.538 1.00 0.78 H new ATOM 0 HA MET A 1 13.249 -4.992 -2.344 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.662 -2.473 -2.339 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.943 -2.202 -2.550 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.500 -3.222 -0.331 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.214 -3.522 -0.120 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.870 0.353 0.465 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.619 -0.670 -0.970 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.348 -1.337 0.657 1.00 0.84 H new ATOM 20 N GLN A 2 11.065 -5.765 -1.509 1.00 0.59 N ATOM 21 CA GLN A 2 9.831 -6.413 -1.192 1.00 0.56 C ATOM 22 C GLN A 2 9.130 -5.827 -0.015 1.00 0.50 C ATOM 23 O GLN A 2 9.777 -5.491 0.976 1.00 0.60 O ATOM 24 CB GLN A 2 10.219 -7.886 -0.983 1.00 0.71 C ATOM 25 CG GLN A 2 9.155 -8.951 -0.704 1.00 1.15 C ATOM 26 CD GLN A 2 9.680 -10.369 -0.533 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.820 -10.825 0.602 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.003 -10.999 -1.694 1.00 1.72 N ATOM 0 H GLN A 2 11.857 -6.104 -0.963 1.00 0.59 H new ATOM 0 HA GLN A 2 9.100 -6.287 -1.990 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.761 -8.203 -1.874 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.925 -7.915 -0.153 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.613 -8.671 0.199 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.435 -8.944 -1.523 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.847 -10.533 -2.588 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.401 -11.938 -1.671 1.00 1.72 H new ATOM 37 N ILE A 3 7.790 -5.727 -0.085 1.00 0.44 N ATOM 38 CA ILE A 3 6.887 -5.363 0.963 1.00 0.42 C ATOM 39 C ILE A 3 5.712 -6.269 0.820 1.00 0.40 C ATOM 40 O ILE A 3 5.478 -7.003 -0.138 1.00 0.50 O ATOM 41 CB ILE A 3 6.464 -3.931 0.826 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.864 -3.599 -0.551 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.636 -2.996 1.169 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.065 -2.298 -0.582 1.00 0.72 C ATOM 0 H ILE A 3 7.296 -5.919 -0.956 1.00 0.44 H new ATOM 0 HA ILE A 3 7.355 -5.462 1.943 1.00 0.42 H new ATOM 0 HB ILE A 3 5.658 -3.769 1.542 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.670 -3.536 -1.282 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.216 -4.419 -0.861 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.316 -1.959 1.066 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.957 -3.176 2.195 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.466 -3.189 0.490 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.675 -2.134 -1.587 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.236 -2.363 0.123 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.713 -1.466 -0.304 1.00 0.72 H new ATOM 56 N PHE A 4 4.923 -6.272 1.909 1.00 0.37 N ATOM 57 CA PHE A 4 3.707 -7.024 1.932 1.00 0.38 C ATOM 58 C PHE A 4 2.545 -6.154 2.270 1.00 0.39 C ATOM 59 O PHE A 4 2.614 -5.367 3.213 1.00 0.60 O ATOM 60 CB PHE A 4 3.723 -8.167 2.960 1.00 0.45 C ATOM 61 CG PHE A 4 4.998 -8.939 2.910 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.317 -9.768 1.860 1.00 1.30 C ATOM 63 CD2 PHE A 4 5.914 -8.854 3.931 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.517 -10.424 1.707 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.113 -9.526 3.878 1.00 1.23 C ATOM 66 CZ PHE A 4 7.412 -10.224 2.731 1.00 0.85 C ATOM 0 H PHE A 4 5.124 -5.758 2.767 1.00 0.37 H new ATOM 0 HA PHE A 4 3.614 -7.441 0.929 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.585 -7.758 3.961 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.885 -8.837 2.771 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.568 -9.916 1.096 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.687 -8.246 4.794 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.738 -11.046 0.852 1.00 1.40 H new ATOM 0 HE2 PHE A 4 7.799 -9.506 4.712 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.404 -10.638 2.629 1.00 0.85 H new ATOM 76 N VAL A 5 1.377 -6.349 1.633 1.00 0.35 N ATOM 77 CA VAL A 5 0.175 -5.633 1.936 1.00 0.35 C ATOM 78 C VAL A 5 -0.858 -6.480 2.595 1.00 0.35 C ATOM 79 O VAL A 5 -1.320 -7.463 2.017 1.00 0.46 O ATOM 80 CB VAL A 5 -0.360 -4.892 0.747 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.582 -4.073 1.194 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.618 -3.865 0.153 1.00 0.56 C ATOM 0 H VAL A 5 1.264 -7.029 0.881 1.00 0.35 H new ATOM 0 HA VAL A 5 0.451 -4.879 2.673 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.573 -5.653 -0.004 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.985 -3.526 0.342 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.345 -4.744 1.589 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.283 -3.367 1.969 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.154 -3.374 -0.702 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.867 -3.120 0.909 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.527 -4.372 -0.169 1.00 0.56 H new ATOM 92 N LYS A 6 -1.354 -6.193 3.812 1.00 0.36 N ATOM 93 CA LYS A 6 -2.431 -6.953 4.365 1.00 0.39 C ATOM 94 C LYS A 6 -3.755 -6.322 4.104 1.00 0.46 C ATOM 95 O LYS A 6 -3.888 -5.107 4.244 1.00 0.53 O ATOM 96 CB LYS A 6 -2.356 -6.993 5.901 1.00 0.54 C ATOM 97 CG LYS A 6 -1.112 -7.661 6.492 1.00 1.22 C ATOM 98 CD LYS A 6 -0.785 -9.145 6.312 1.00 1.37 C ATOM 99 CE LYS A 6 -1.860 -10.132 6.772 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.272 -11.487 6.680 1.00 2.09 N ATOM 0 H LYS A 6 -1.012 -5.440 4.409 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.339 -7.936 3.903 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.408 -5.970 6.275 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.237 -7.514 6.275 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.255 -7.109 6.107 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -1.149 -7.483 7.567 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.582 -9.326 5.256 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.135 -9.362 6.855 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -2.171 -9.915 7.794 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.749 -10.054 6.145 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.962 -12.188 7.017 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.025 -11.692 5.691 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.415 -11.534 7.267 1.00 2.09 H new ATOM 114 N THR A 7 -4.765 -7.135 3.745 1.00 0.58 N ATOM 115 CA THR A 7 -6.052 -6.573 3.477 1.00 0.78 C ATOM 116 C THR A 7 -6.798 -6.330 4.744 1.00 0.94 C ATOM 117 O THR A 7 -6.299 -6.253 5.866 1.00 0.99 O ATOM 118 CB THR A 7 -6.956 -7.248 2.489 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.272 -8.579 2.872 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.234 -7.345 1.134 1.00 0.92 C ATOM 0 H THR A 7 -4.697 -8.148 3.643 1.00 0.58 H new ATOM 0 HA THR A 7 -5.777 -5.652 2.964 1.00 0.78 H new ATOM 0 HB THR A 7 -7.870 -6.656 2.438 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.864 -8.980 2.202 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.884 -7.835 0.409 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.987 -6.344 0.781 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.319 -7.925 1.250 1.00 0.92 H new ATOM 128 N LEU A 8 -8.118 -6.102 4.621 1.00 1.17 N ATOM 129 CA LEU A 8 -8.977 -6.072 5.763 1.00 1.39 C ATOM 130 C LEU A 8 -9.316 -7.421 6.297 1.00 1.44 C ATOM 131 O LEU A 8 -9.339 -7.677 7.501 1.00 1.60 O ATOM 132 CB LEU A 8 -10.237 -5.263 5.414 1.00 1.66 C ATOM 133 CG LEU A 8 -10.872 -4.594 6.645 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.973 -3.474 7.196 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.280 -4.090 6.285 1.00 2.43 C ATOM 0 H LEU A 8 -8.590 -5.939 3.731 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.435 -5.586 6.574 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.981 -4.498 4.681 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.968 -5.921 4.945 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.969 -5.328 7.445 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.449 -3.020 8.065 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.009 -3.891 7.486 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.824 -2.716 6.427 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.731 -3.616 7.157 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.211 -3.366 5.473 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.898 -4.931 5.969 1.00 2.43 H new ATOM 147 N THR A 9 -9.649 -8.339 5.373 1.00 1.41 N ATOM 148 CA THR A 9 -10.010 -9.670 5.754 1.00 1.51 C ATOM 149 C THR A 9 -8.758 -10.408 6.077 1.00 1.37 C ATOM 150 O THR A 9 -8.611 -11.083 7.095 1.00 1.62 O ATOM 151 CB THR A 9 -10.883 -10.381 4.761 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.778 -9.972 3.406 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.337 -10.123 5.191 1.00 2.08 C ATOM 0 H THR A 9 -9.669 -8.163 4.369 1.00 1.41 H new ATOM 0 HA THR A 9 -10.646 -9.621 6.638 1.00 1.51 H new ATOM 0 HB THR A 9 -10.559 -11.421 4.776 1.00 1.65 H new ATOM 0 HG1 THR A 9 -11.389 -10.504 2.855 1.00 1.89 H new ATOM 0 HG21 THR A 9 -13.015 -10.621 4.498 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.494 -10.514 6.196 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.534 -9.051 5.184 1.00 2.08 H new ATOM 161 N GLY A 10 -7.746 -10.459 5.193 1.00 1.18 N ATOM 162 CA GLY A 10 -6.576 -11.169 5.609 1.00 1.22 C ATOM 163 C GLY A 10 -5.706 -11.575 4.471 1.00 0.99 C ATOM 164 O GLY A 10 -4.938 -12.513 4.683 1.00 1.31 O ATOM 0 H GLY A 10 -7.729 -10.045 4.261 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.002 -10.543 6.293 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.875 -12.057 6.165 1.00 1.22 H new ATOM 168 N LYS A 11 -5.703 -11.004 3.253 1.00 0.73 N ATOM 169 CA LYS A 11 -4.870 -11.413 2.164 1.00 0.60 C ATOM 170 C LYS A 11 -3.574 -10.697 2.329 1.00 0.51 C ATOM 171 O LYS A 11 -3.589 -9.509 2.644 1.00 0.63 O ATOM 172 CB LYS A 11 -5.442 -11.151 0.760 1.00 0.75 C ATOM 173 CG LYS A 11 -4.669 -11.819 -0.378 1.00 0.87 C ATOM 174 CD LYS A 11 -5.178 -11.606 -1.805 1.00 1.04 C ATOM 175 CE LYS A 11 -6.447 -12.376 -2.175 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.657 -12.326 -3.639 1.00 1.40 N ATOM 0 H LYS A 11 -6.310 -10.220 3.016 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.773 -12.498 2.211 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.475 -11.498 0.732 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.462 -10.075 0.585 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.638 -11.468 -0.334 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.649 -12.892 -0.186 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.365 -10.542 -1.950 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.387 -11.889 -2.500 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.363 -13.412 -1.846 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -7.307 -11.946 -1.661 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.405 -12.998 -3.906 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.940 -11.364 -3.916 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.774 -12.581 -4.125 1.00 1.40 H new ATOM 190 N THR A 12 -2.427 -11.355 2.078 1.00 0.49 N ATOM 191 CA THR A 12 -1.131 -10.752 2.020 1.00 0.48 C ATOM 192 C THR A 12 -0.710 -10.564 0.603 1.00 0.52 C ATOM 193 O THR A 12 -0.623 -11.529 -0.155 1.00 0.72 O ATOM 194 CB THR A 12 -0.055 -11.605 2.622 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.407 -11.972 3.949 1.00 0.77 O ATOM 196 CG2 THR A 12 1.116 -10.663 2.948 1.00 0.78 C ATOM 0 H THR A 12 -2.403 -12.360 1.907 1.00 0.49 H new ATOM 0 HA THR A 12 -1.233 -9.817 2.571 1.00 0.48 H new ATOM 0 HB THR A 12 0.130 -12.441 1.948 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.391 -11.949 4.517 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.931 -11.235 3.391 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.464 -10.185 2.032 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.784 -9.900 3.652 1.00 0.78 H new ATOM 204 N ILE A 13 -0.545 -9.344 0.061 1.00 0.48 N ATOM 205 CA ILE A 13 -0.185 -9.189 -1.315 1.00 0.55 C ATOM 206 C ILE A 13 1.288 -9.010 -1.444 1.00 0.51 C ATOM 207 O ILE A 13 1.838 -8.086 -0.846 1.00 0.56 O ATOM 208 CB ILE A 13 -0.909 -8.047 -1.963 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.443 -8.113 -1.873 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.522 -7.839 -3.437 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.203 -6.789 -1.922 1.00 1.55 C ATOM 0 H ILE A 13 -0.660 -8.469 0.572 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.484 -10.099 -1.836 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.575 -7.196 -1.369 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.803 -8.739 -2.689 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.705 -8.619 -0.944 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.082 -6.998 -3.845 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.546 -7.632 -3.507 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.755 -8.740 -4.005 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.273 -6.981 -1.849 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.890 -6.159 -1.090 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.989 -6.281 -2.862 1.00 1.55 H new ATOM 223 N THR A 14 2.013 -9.848 -2.209 1.00 0.55 N ATOM 224 CA THR A 14 3.433 -9.686 -2.255 1.00 0.54 C ATOM 225 C THR A 14 3.818 -8.705 -3.308 1.00 0.55 C ATOM 226 O THR A 14 3.437 -8.874 -4.465 1.00 0.72 O ATOM 227 CB THR A 14 4.286 -10.887 -2.535 1.00 0.67 C ATOM 228 OG1 THR A 14 3.994 -11.904 -1.588 1.00 1.08 O ATOM 229 CG2 THR A 14 5.758 -10.512 -2.302 1.00 1.03 C ATOM 0 H THR A 14 1.635 -10.608 -2.774 1.00 0.55 H new ATOM 0 HA THR A 14 3.631 -9.381 -1.227 1.00 0.54 H new ATOM 0 HB THR A 14 4.100 -11.221 -3.556 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.550 -12.690 -1.771 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.390 -11.377 -2.502 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.036 -9.697 -2.970 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.893 -10.195 -1.268 1.00 1.03 H new ATOM 237 N LEU A 15 4.585 -7.648 -2.987 1.00 0.50 N ATOM 238 CA LEU A 15 4.961 -6.709 -3.998 1.00 0.55 C ATOM 239 C LEU A 15 6.435 -6.499 -4.047 1.00 0.52 C ATOM 240 O LEU A 15 7.141 -6.637 -3.050 1.00 0.58 O ATOM 241 CB LEU A 15 4.291 -5.340 -3.782 1.00 0.69 C ATOM 242 CG LEU A 15 2.788 -5.350 -3.454 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.398 -3.952 -2.947 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.078 -5.607 -4.794 1.00 1.55 C ATOM 0 H LEU A 15 4.938 -7.446 -2.052 1.00 0.50 H new ATOM 0 HA LEU A 15 4.624 -7.141 -4.940 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.813 -4.830 -2.972 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.439 -4.743 -4.682 1.00 0.69 H new ATOM 0 HG LEU A 15 2.527 -6.095 -2.703 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.335 -3.935 -2.708 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.975 -3.715 -2.053 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.608 -3.213 -3.720 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.000 -5.627 -4.636 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.327 -4.811 -5.496 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.403 -6.565 -5.200 1.00 1.55 H new ATOM 256 N GLU A 16 6.847 -6.138 -5.275 1.00 0.59 N ATOM 257 CA GLU A 16 8.176 -5.741 -5.624 1.00 0.63 C ATOM 258 C GLU A 16 8.159 -4.386 -6.242 1.00 0.65 C ATOM 259 O GLU A 16 7.744 -4.195 -7.383 1.00 0.81 O ATOM 260 CB GLU A 16 8.788 -6.672 -6.685 1.00 0.76 C ATOM 261 CG GLU A 16 10.252 -6.422 -7.053 1.00 1.41 C ATOM 262 CD GLU A 16 11.309 -6.699 -5.994 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.155 -7.611 -5.138 1.00 1.95 O ATOM 264 OE2 GLU A 16 12.297 -5.917 -6.005 1.00 1.92 O ATOM 0 H GLU A 16 6.212 -6.123 -6.073 1.00 0.59 H new ATOM 0 HA GLU A 16 8.757 -5.770 -4.702 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.696 -7.699 -6.331 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.190 -6.593 -7.593 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.486 -7.031 -7.926 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.347 -5.379 -7.356 1.00 1.41 H new ATOM 271 N VAL A 17 8.619 -3.427 -5.418 1.00 0.61 N ATOM 272 CA VAL A 17 8.638 -2.036 -5.751 1.00 0.63 C ATOM 273 C VAL A 17 10.085 -1.704 -5.624 1.00 0.65 C ATOM 274 O VAL A 17 10.973 -2.553 -5.541 1.00 0.76 O ATOM 275 CB VAL A 17 7.757 -1.258 -4.820 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.317 -1.797 -4.794 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.302 -1.299 -3.382 1.00 0.92 C ATOM 0 H VAL A 17 8.990 -3.626 -4.489 1.00 0.61 H new ATOM 0 HA VAL A 17 8.248 -1.793 -6.739 1.00 0.63 H new ATOM 0 HB VAL A 17 7.751 -0.235 -5.197 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.718 -1.201 -4.106 1.00 0.96 H new ATOM 0 HG12 VAL A 17 5.888 -1.737 -5.794 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.323 -2.836 -4.464 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.644 -0.727 -2.727 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.346 -2.333 -3.039 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.302 -0.866 -3.359 1.00 0.92 H new ATOM 287 N GLU A 18 10.375 -0.391 -5.633 1.00 0.68 N ATOM 288 CA GLU A 18 11.625 0.217 -5.292 1.00 0.74 C ATOM 289 C GLU A 18 11.343 1.168 -4.180 1.00 0.71 C ATOM 290 O GLU A 18 10.177 1.473 -3.931 1.00 0.74 O ATOM 291 CB GLU A 18 12.373 0.773 -6.515 1.00 0.88 C ATOM 292 CG GLU A 18 12.770 -0.302 -7.529 1.00 1.16 C ATOM 293 CD GLU A 18 14.008 -1.010 -6.998 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.087 -0.363 -6.917 1.00 2.33 O ATOM 295 OE2 GLU A 18 13.932 -2.214 -6.635 1.00 2.35 O ATOM 0 H GLU A 18 9.676 0.302 -5.901 1.00 0.68 H new ATOM 0 HA GLU A 18 12.353 -0.509 -4.929 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.744 1.513 -7.010 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.270 1.292 -6.177 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.955 -1.012 -7.671 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.974 0.147 -8.501 1.00 1.16 H new ATOM 302 N PRO A 19 12.302 1.620 -3.428 1.00 0.74 N ATOM 303 CA PRO A 19 11.996 2.532 -2.366 1.00 0.74 C ATOM 304 C PRO A 19 11.924 3.912 -2.923 1.00 0.70 C ATOM 305 O PRO A 19 11.409 4.773 -2.210 1.00 0.74 O ATOM 306 CB PRO A 19 13.217 2.404 -1.456 1.00 0.86 C ATOM 307 CG PRO A 19 14.339 1.726 -2.258 1.00 0.95 C ATOM 308 CD PRO A 19 13.532 0.864 -3.242 1.00 0.82 C ATOM 0 HA PRO A 19 11.053 2.331 -1.858 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.537 3.386 -1.108 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.973 1.816 -0.571 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.972 2.450 -2.771 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.991 1.124 -1.624 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.064 0.725 -4.183 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.335 -0.129 -2.838 1.00 0.82 H new ATOM 316 N SER A 20 12.422 4.142 -4.150 1.00 0.70 N ATOM 317 CA SER A 20 12.233 5.385 -4.832 1.00 0.74 C ATOM 318 C SER A 20 10.900 5.481 -5.491 1.00 0.71 C ATOM 319 O SER A 20 10.615 6.508 -6.108 1.00 0.80 O ATOM 320 CB SER A 20 13.321 5.579 -5.902 1.00 0.89 C ATOM 321 OG SER A 20 13.411 4.467 -6.782 1.00 1.45 O ATOM 0 H SER A 20 12.963 3.457 -4.677 1.00 0.70 H new ATOM 0 HA SER A 20 12.296 6.164 -4.073 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.106 6.479 -6.477 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.284 5.734 -5.415 1.00 0.89 H new ATOM 0 HG SER A 20 14.112 4.632 -7.447 1.00 1.45 H new ATOM 327 N ASP A 21 10.016 4.473 -5.391 1.00 0.70 N ATOM 328 CA ASP A 21 8.708 4.569 -5.962 1.00 0.73 C ATOM 329 C ASP A 21 7.761 5.282 -5.058 1.00 0.64 C ATOM 330 O ASP A 21 7.931 5.475 -3.856 1.00 0.66 O ATOM 331 CB ASP A 21 8.243 3.118 -6.178 1.00 0.87 C ATOM 332 CG ASP A 21 8.949 2.382 -7.308 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.533 3.002 -8.236 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.733 1.151 -7.461 1.00 1.69 O ATOM 0 H ASP A 21 10.206 3.591 -4.915 1.00 0.70 H new ATOM 0 HA ASP A 21 8.733 5.140 -6.890 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.392 2.562 -5.252 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.172 3.121 -6.379 1.00 0.87 H new ATOM 339 N THR A 22 6.715 5.818 -5.712 1.00 0.63 N ATOM 340 CA THR A 22 5.687 6.512 -5.000 1.00 0.58 C ATOM 341 C THR A 22 4.602 5.597 -4.545 1.00 0.53 C ATOM 342 O THR A 22 4.460 4.497 -5.075 1.00 0.58 O ATOM 343 CB THR A 22 5.044 7.659 -5.721 1.00 0.63 C ATOM 344 OG1 THR A 22 4.561 7.186 -6.969 1.00 0.70 O ATOM 345 CG2 THR A 22 6.138 8.716 -5.951 1.00 0.75 C ATOM 0 H THR A 22 6.581 5.772 -6.722 1.00 0.63 H new ATOM 0 HA THR A 22 6.236 6.931 -4.156 1.00 0.58 H new ATOM 0 HB THR A 22 4.216 8.085 -5.154 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.135 7.923 -7.455 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.713 9.572 -6.475 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.538 9.041 -4.990 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.940 8.285 -6.551 1.00 0.75 H new ATOM 353 N ILE A 23 3.808 6.113 -3.589 1.00 0.51 N ATOM 354 CA ILE A 23 2.631 5.474 -3.085 1.00 0.48 C ATOM 355 C ILE A 23 1.622 5.332 -4.172 1.00 0.48 C ATOM 356 O ILE A 23 1.003 4.270 -4.179 1.00 0.51 O ATOM 357 CB ILE A 23 2.059 6.224 -1.920 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.134 6.520 -0.861 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.883 5.476 -1.269 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.904 5.335 -0.279 1.00 0.73 C ATOM 0 H ILE A 23 3.994 7.014 -3.148 1.00 0.51 H new ATOM 0 HA ILE A 23 2.907 4.481 -2.730 1.00 0.48 H new ATOM 0 HB ILE A 23 1.684 7.167 -2.317 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.857 7.207 -1.301 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.655 7.047 -0.036 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.502 6.058 -0.430 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.090 5.335 -2.003 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.223 4.504 -0.912 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.627 5.695 0.453 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.207 4.651 0.205 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.428 4.813 -1.080 1.00 0.73 H new ATOM 372 N GLU A 24 1.481 6.251 -5.144 1.00 0.50 N ATOM 373 CA GLU A 24 0.665 6.067 -6.303 1.00 0.53 C ATOM 374 C GLU A 24 0.980 4.849 -7.102 1.00 0.50 C ATOM 375 O GLU A 24 0.057 4.122 -7.465 1.00 0.55 O ATOM 376 CB GLU A 24 0.744 7.311 -7.203 1.00 0.64 C ATOM 377 CG GLU A 24 -0.080 7.294 -8.492 1.00 0.95 C ATOM 378 CD GLU A 24 0.093 8.511 -9.391 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.263 8.856 -9.703 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.969 9.019 -9.838 1.00 1.62 O ATOM 0 H GLU A 24 1.953 7.155 -5.122 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.347 5.921 -5.926 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.433 8.174 -6.614 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.789 7.468 -7.472 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.184 6.402 -9.061 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.134 7.204 -8.229 1.00 0.95 H new ATOM 387 N ASN A 25 2.276 4.615 -7.379 1.00 0.51 N ATOM 388 CA ASN A 25 2.775 3.446 -8.034 1.00 0.52 C ATOM 389 C ASN A 25 2.417 2.153 -7.387 1.00 0.47 C ATOM 390 O ASN A 25 2.127 1.160 -8.053 1.00 0.53 O ATOM 391 CB ASN A 25 4.302 3.528 -8.201 1.00 0.64 C ATOM 392 CG ASN A 25 4.589 4.677 -9.156 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.747 5.204 -9.881 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.787 5.303 -9.013 1.00 1.57 N ATOM 0 H ASN A 25 3.013 5.276 -7.133 1.00 0.51 H new ATOM 0 HA ASN A 25 2.276 3.443 -9.003 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.786 3.697 -7.239 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.697 2.592 -8.596 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.964 6.182 -9.499 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.508 4.894 -8.419 1.00 1.57 H new ATOM 401 N VAL A 26 2.396 2.084 -6.044 1.00 0.45 N ATOM 402 CA VAL A 26 1.927 0.965 -5.287 1.00 0.44 C ATOM 403 C VAL A 26 0.484 0.658 -5.496 1.00 0.40 C ATOM 404 O VAL A 26 0.103 -0.511 -5.551 1.00 0.44 O ATOM 405 CB VAL A 26 2.180 1.201 -3.828 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.785 0.014 -2.934 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.675 1.420 -3.543 1.00 0.62 C ATOM 0 H VAL A 26 2.724 2.850 -5.455 1.00 0.45 H new ATOM 0 HA VAL A 26 2.484 0.099 -5.645 1.00 0.44 H new ATOM 0 HB VAL A 26 1.572 2.076 -3.599 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.996 0.257 -1.893 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.721 -0.191 -3.050 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.358 -0.867 -3.225 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.821 1.588 -2.476 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.237 0.539 -3.852 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.028 2.289 -4.099 1.00 0.62 H new ATOM 417 N LYS A 27 -0.399 1.668 -5.586 1.00 0.40 N ATOM 418 CA LYS A 27 -1.777 1.493 -5.924 1.00 0.41 C ATOM 419 C LYS A 27 -1.995 0.916 -7.281 1.00 0.38 C ATOM 420 O LYS A 27 -3.023 0.262 -7.456 1.00 0.42 O ATOM 421 CB LYS A 27 -2.512 2.840 -5.830 1.00 0.51 C ATOM 422 CG LYS A 27 -2.156 3.554 -4.524 1.00 0.76 C ATOM 423 CD LYS A 27 -3.254 4.541 -4.123 1.00 0.82 C ATOM 424 CE LYS A 27 -2.589 5.501 -3.134 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.526 6.507 -2.589 1.00 1.11 N ATOM 0 H LYS A 27 -0.144 2.641 -5.417 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.175 0.776 -5.206 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.243 3.468 -6.680 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.589 2.678 -5.881 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.014 2.820 -3.731 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.211 4.084 -4.641 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.640 5.075 -4.991 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.098 4.026 -3.665 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.161 4.928 -2.312 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.764 6.012 -3.630 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.378 6.599 -1.564 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.355 7.425 -3.047 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.504 6.205 -2.772 1.00 1.11 H new ATOM 439 N ALA A 28 -1.114 1.114 -8.278 1.00 0.39 N ATOM 440 CA ALA A 28 -1.159 0.562 -9.597 1.00 0.39 C ATOM 441 C ALA A 28 -0.793 -0.883 -9.562 1.00 0.36 C ATOM 442 O ALA A 28 -1.354 -1.709 -10.281 1.00 0.42 O ATOM 443 CB ALA A 28 -0.384 1.392 -10.632 1.00 0.51 C ATOM 0 H ALA A 28 -0.299 1.713 -8.148 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.187 0.619 -9.955 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.460 0.917 -11.610 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.806 2.396 -10.683 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.664 1.453 -10.338 1.00 0.51 H new ATOM 449 N LYS A 29 0.025 -1.362 -8.609 1.00 0.39 N ATOM 450 CA LYS A 29 0.431 -2.726 -8.468 1.00 0.43 C ATOM 451 C LYS A 29 -0.677 -3.564 -7.932 1.00 0.44 C ATOM 452 O LYS A 29 -0.927 -4.658 -8.435 1.00 0.54 O ATOM 453 CB LYS A 29 1.675 -2.873 -7.575 1.00 0.54 C ATOM 454 CG LYS A 29 2.880 -2.147 -8.180 1.00 0.65 C ATOM 455 CD LYS A 29 3.296 -2.724 -9.535 1.00 1.08 C ATOM 456 CE LYS A 29 4.695 -2.276 -9.964 1.00 1.24 C ATOM 457 NZ LYS A 29 4.700 -0.818 -10.219 1.00 1.44 N ATOM 0 H LYS A 29 0.428 -0.759 -7.892 1.00 0.39 H new ATOM 0 HA LYS A 29 0.691 -3.076 -9.467 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.464 -2.470 -6.584 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.911 -3.929 -7.446 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.641 -1.090 -8.297 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.721 -2.209 -7.489 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.267 -3.813 -9.486 1.00 1.08 H new ATOM 0 HD3 LYS A 29 2.573 -2.419 -10.292 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.419 -2.521 -9.187 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.999 -2.812 -10.863 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.639 -0.528 -10.559 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 3.985 -0.589 -10.939 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.479 -0.311 -9.338 1.00 1.44 H new ATOM 471 N ILE A 30 -1.483 -2.989 -7.021 1.00 0.41 N ATOM 472 CA ILE A 30 -2.634 -3.671 -6.515 1.00 0.44 C ATOM 473 C ILE A 30 -3.731 -3.812 -7.512 1.00 0.45 C ATOM 474 O ILE A 30 -4.345 -4.863 -7.693 1.00 0.56 O ATOM 475 CB ILE A 30 -3.039 -3.005 -5.233 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.970 -3.269 -4.159 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.345 -3.668 -4.764 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.136 -2.342 -2.955 1.00 1.32 C ATOM 0 H ILE A 30 -1.339 -2.056 -6.636 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.380 -4.710 -6.303 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.158 -1.932 -5.385 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.033 -4.306 -3.831 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.979 -3.131 -4.591 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.672 -3.208 -3.831 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.115 -3.533 -5.524 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.175 -4.733 -4.604 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.362 -2.560 -2.219 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.047 -1.305 -3.279 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.117 -2.499 -2.507 1.00 1.32 H new ATOM 490 N GLN A 31 -3.975 -2.765 -8.320 1.00 0.41 N ATOM 491 CA GLN A 31 -4.824 -2.782 -9.470 1.00 0.48 C ATOM 492 C GLN A 31 -4.537 -3.846 -10.471 1.00 0.52 C ATOM 493 O GLN A 31 -5.422 -4.487 -11.037 1.00 0.66 O ATOM 494 CB GLN A 31 -4.759 -1.468 -10.267 1.00 0.52 C ATOM 495 CG GLN A 31 -5.422 -1.251 -11.628 1.00 0.70 C ATOM 496 CD GLN A 31 -6.926 -1.371 -11.430 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.623 -0.401 -11.135 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.480 -2.598 -11.625 1.00 1.43 N ATOM 0 H GLN A 31 -3.553 -1.850 -8.160 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.799 -2.960 -9.016 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.157 -0.695 -9.610 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.700 -1.252 -10.408 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.165 -0.270 -12.027 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -5.070 -1.990 -12.348 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -6.888 -3.392 -11.869 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -8.487 -2.724 -11.527 1.00 1.43 H new ATOM 507 N ASP A 32 -3.247 -4.141 -10.714 1.00 0.50 N ATOM 508 CA ASP A 32 -2.757 -5.203 -11.536 1.00 0.60 C ATOM 509 C ASP A 32 -2.999 -6.561 -10.973 1.00 0.65 C ATOM 510 O ASP A 32 -3.377 -7.441 -11.744 1.00 0.81 O ATOM 511 CB ASP A 32 -1.280 -4.900 -11.835 1.00 0.67 C ATOM 512 CG ASP A 32 -0.860 -5.719 -13.048 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.174 -5.374 -14.219 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.116 -6.714 -12.842 1.00 1.55 O ATOM 0 H ASP A 32 -2.490 -3.594 -10.303 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.318 -5.238 -12.470 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.142 -3.836 -12.029 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.659 -5.150 -10.975 1.00 0.67 H new ATOM 519 N LYS A 33 -2.712 -6.790 -9.678 1.00 0.62 N ATOM 520 CA LYS A 33 -2.786 -8.058 -9.021 1.00 0.73 C ATOM 521 C LYS A 33 -4.157 -8.469 -8.610 1.00 0.69 C ATOM 522 O LYS A 33 -4.617 -9.548 -8.977 1.00 0.83 O ATOM 523 CB LYS A 33 -1.849 -7.993 -7.802 1.00 0.85 C ATOM 524 CG LYS A 33 -1.659 -9.294 -7.021 1.00 1.31 C ATOM 525 CD LYS A 33 -1.068 -10.466 -7.808 1.00 1.71 C ATOM 526 CE LYS A 33 0.458 -10.365 -7.853 1.00 2.26 C ATOM 527 NZ LYS A 33 0.949 -11.555 -8.584 1.00 2.62 N ATOM 0 H LYS A 33 -2.410 -6.043 -9.053 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.481 -8.823 -9.735 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.871 -7.652 -8.141 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.231 -7.236 -7.117 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.012 -9.092 -6.168 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.626 -9.600 -6.622 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.363 -11.408 -7.345 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.468 -10.470 -8.822 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.769 -9.449 -8.355 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.872 -10.333 -6.845 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.987 -11.526 -8.638 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.652 -12.417 -8.083 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.553 -11.560 -9.546 1.00 2.62 H new ATOM 541 N GLU A 34 -4.860 -7.637 -7.821 1.00 0.63 N ATOM 542 CA GLU A 34 -6.121 -8.048 -7.285 1.00 0.67 C ATOM 543 C GLU A 34 -7.242 -7.598 -8.157 1.00 0.69 C ATOM 544 O GLU A 34 -8.215 -8.251 -8.534 1.00 0.95 O ATOM 545 CB GLU A 34 -6.250 -7.438 -5.879 1.00 0.73 C ATOM 546 CG GLU A 34 -5.144 -7.985 -4.974 1.00 0.83 C ATOM 547 CD GLU A 34 -5.439 -9.451 -4.689 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.552 -9.682 -4.148 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.764 -10.335 -5.281 1.00 1.37 O ATOM 0 H GLU A 34 -4.563 -6.697 -7.558 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.171 -9.136 -7.234 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.182 -6.352 -5.936 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.227 -7.674 -5.458 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.172 -7.880 -5.457 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.100 -7.419 -4.044 1.00 0.83 H new ATOM 556 N GLY A 35 -7.098 -6.317 -8.537 1.00 0.63 N ATOM 557 CA GLY A 35 -7.992 -5.658 -9.438 1.00 0.68 C ATOM 558 C GLY A 35 -8.886 -4.711 -8.714 1.00 0.76 C ATOM 559 O GLY A 35 -10.115 -4.739 -8.746 1.00 1.12 O ATOM 0 H GLY A 35 -6.338 -5.722 -8.208 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.420 -5.118 -10.192 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.593 -6.399 -9.965 1.00 0.68 H new ATOM 563 N ILE A 36 -8.252 -3.776 -7.986 1.00 0.70 N ATOM 564 CA ILE A 36 -8.919 -2.946 -7.031 1.00 0.76 C ATOM 565 C ILE A 36 -8.574 -1.568 -7.476 1.00 0.71 C ATOM 566 O ILE A 36 -7.411 -1.331 -7.797 1.00 0.73 O ATOM 567 CB ILE A 36 -8.504 -3.138 -5.602 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.636 -4.553 -5.014 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.240 -2.121 -4.714 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.911 -4.641 -3.673 1.00 1.16 C ATOM 0 H ILE A 36 -7.252 -3.592 -8.062 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.983 -3.183 -7.016 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.427 -2.971 -5.611 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.689 -4.803 -4.883 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.220 -5.283 -5.708 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.939 -2.260 -3.676 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.988 -1.110 -5.033 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.316 -2.272 -4.803 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.013 -5.648 -3.269 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.855 -4.413 -3.815 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.347 -3.925 -2.976 1.00 1.16 H new ATOM 582 N PRO A 37 -9.458 -0.638 -7.687 1.00 0.75 N ATOM 583 CA PRO A 37 -9.175 0.635 -8.284 1.00 0.79 C ATOM 584 C PRO A 37 -8.289 1.418 -7.378 1.00 0.75 C ATOM 585 O PRO A 37 -8.515 1.362 -6.169 1.00 0.75 O ATOM 586 CB PRO A 37 -10.422 1.450 -8.618 1.00 0.95 C ATOM 587 CG PRO A 37 -11.471 0.327 -8.604 1.00 1.02 C ATOM 588 CD PRO A 37 -10.886 -0.872 -7.840 1.00 0.85 C ATOM 0 HA PRO A 37 -8.681 0.432 -9.234 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.627 2.224 -7.878 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.352 1.945 -9.586 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.388 0.671 -8.126 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.731 0.038 -9.622 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.364 -0.976 -6.866 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.067 -1.799 -8.385 1.00 0.85 H new ATOM 596 N PRO A 38 -7.291 2.122 -7.824 1.00 0.81 N ATOM 597 CA PRO A 38 -6.440 2.883 -6.957 1.00 0.85 C ATOM 598 C PRO A 38 -7.125 4.006 -6.255 1.00 0.89 C ATOM 599 O PRO A 38 -6.601 4.330 -5.190 1.00 0.99 O ATOM 600 CB PRO A 38 -5.408 3.539 -7.870 1.00 1.01 C ATOM 601 CG PRO A 38 -5.245 2.455 -8.948 1.00 1.25 C ATOM 602 CD PRO A 38 -6.624 1.788 -9.073 1.00 0.98 C ATOM 0 HA PRO A 38 -6.049 2.206 -6.197 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.763 4.483 -8.284 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.473 3.750 -7.352 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.932 2.890 -9.897 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.483 1.730 -8.663 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.175 2.168 -9.934 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.535 0.709 -9.202 1.00 0.98 H new ATOM 610 N ASP A 39 -8.338 4.453 -6.622 1.00 0.96 N ATOM 611 CA ASP A 39 -9.125 5.281 -5.762 1.00 1.11 C ATOM 612 C ASP A 39 -9.744 4.563 -4.613 1.00 1.00 C ATOM 613 O ASP A 39 -10.149 5.138 -3.604 1.00 1.14 O ATOM 614 CB ASP A 39 -10.230 5.959 -6.592 1.00 1.39 C ATOM 615 CG ASP A 39 -9.637 7.006 -7.524 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.928 7.869 -6.942 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.832 6.951 -8.768 1.00 2.23 O ATOM 0 H ASP A 39 -8.776 4.240 -7.518 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.440 6.010 -5.328 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.767 5.209 -7.174 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.956 6.426 -5.927 1.00 1.39 H new ATOM 622 N GLN A 40 -9.805 3.221 -4.661 1.00 0.87 N ATOM 623 CA GLN A 40 -10.393 2.497 -3.575 1.00 0.84 C ATOM 624 C GLN A 40 -9.383 2.092 -2.557 1.00 0.67 C ATOM 625 O GLN A 40 -9.724 1.362 -1.629 1.00 0.80 O ATOM 626 CB GLN A 40 -11.076 1.206 -4.054 1.00 0.95 C ATOM 627 CG GLN A 40 -12.248 1.426 -5.013 1.00 1.32 C ATOM 628 CD GLN A 40 -13.200 0.246 -5.155 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.733 -0.888 -5.055 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.509 0.527 -5.398 1.00 2.02 N ATOM 0 H GLN A 40 -9.457 2.648 -5.430 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.120 3.181 -3.138 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.333 0.578 -4.546 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.433 0.655 -3.184 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.816 2.292 -4.674 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.850 1.672 -5.998 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.818 1.497 -5.467 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.181 -0.232 -5.511 1.00 2.02 H new ATOM 639 N GLN A 41 -8.099 2.478 -2.666 1.00 0.56 N ATOM 640 CA GLN A 41 -7.049 1.997 -1.821 1.00 0.51 C ATOM 641 C GLN A 41 -6.382 2.946 -0.886 1.00 0.49 C ATOM 642 O GLN A 41 -5.542 3.805 -1.154 1.00 0.65 O ATOM 643 CB GLN A 41 -5.933 1.471 -2.740 1.00 0.67 C ATOM 644 CG GLN A 41 -6.313 0.269 -3.605 1.00 0.69 C ATOM 645 CD GLN A 41 -5.189 -0.030 -4.587 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.037 0.018 -4.158 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.499 -0.158 -5.905 1.00 0.61 N ATOM 0 H GLN A 41 -7.780 3.148 -3.366 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.552 1.274 -1.179 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.611 2.281 -3.394 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.076 1.199 -2.124 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.500 -0.601 -2.975 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.237 0.475 -4.146 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.475 -0.192 -6.198 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.755 -0.220 -6.600 1.00 0.61 H new ATOM 656 N ARG A 42 -6.765 2.900 0.402 1.00 0.47 N ATOM 657 CA ARG A 42 -6.101 3.667 1.411 1.00 0.55 C ATOM 658 C ARG A 42 -5.041 2.853 2.070 1.00 0.46 C ATOM 659 O ARG A 42 -5.346 1.844 2.703 1.00 0.52 O ATOM 660 CB ARG A 42 -7.190 4.182 2.366 1.00 0.73 C ATOM 661 CG ARG A 42 -8.089 5.257 1.752 1.00 1.04 C ATOM 662 CD ARG A 42 -7.346 6.518 1.304 1.00 1.28 C ATOM 663 NE ARG A 42 -8.366 7.508 0.855 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.480 8.227 -0.300 1.00 2.19 C ATOM 665 NH1 ARG A 42 -7.604 8.118 -1.340 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.466 9.168 -0.371 1.00 2.78 N ATOM 0 H ARG A 42 -7.537 2.330 0.746 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.571 4.526 0.999 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.808 3.343 2.684 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.715 4.585 3.260 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.610 4.832 0.894 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.850 5.537 2.480 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -6.753 6.924 2.123 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.654 6.287 0.494 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.111 7.679 1.531 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -6.815 7.474 -1.277 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -7.738 8.680 -2.180 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.088 9.315 0.424 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -9.580 9.724 -1.219 1.00 2.78 H new ATOM 680 N LEU A 43 -3.797 3.367 2.020 1.00 0.46 N ATOM 681 CA LEU A 43 -2.669 2.588 2.426 1.00 0.42 C ATOM 682 C LEU A 43 -2.141 3.215 3.671 1.00 0.43 C ATOM 683 O LEU A 43 -1.897 4.418 3.761 1.00 0.55 O ATOM 684 CB LEU A 43 -1.477 2.516 1.459 1.00 0.55 C ATOM 685 CG LEU A 43 -1.910 1.869 0.132 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.793 1.751 -0.919 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.383 0.417 0.322 1.00 1.12 C ATOM 0 H LEU A 43 -3.575 4.310 1.702 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.047 1.569 2.513 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.088 3.517 1.274 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.669 1.938 1.908 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.697 2.543 -0.208 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.189 1.284 -1.820 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.415 2.744 -1.161 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.018 1.141 -0.521 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.679 0.002 -0.641 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.571 -0.178 0.740 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.235 0.398 1.002 1.00 1.12 H new ATOM 699 N ILE A 44 -2.037 2.395 4.732 1.00 0.42 N ATOM 700 CA ILE A 44 -1.577 2.679 6.055 1.00 0.46 C ATOM 701 C ILE A 44 -0.277 1.984 6.274 1.00 0.42 C ATOM 702 O ILE A 44 -0.036 0.897 5.753 1.00 0.53 O ATOM 703 CB ILE A 44 -2.592 2.223 7.061 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.068 2.292 6.633 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.340 2.913 8.411 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.615 3.719 6.637 1.00 1.27 C ATOM 0 H ILE A 44 -2.309 1.416 4.647 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.437 3.753 6.175 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.432 1.149 7.156 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.173 1.869 5.634 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.666 1.676 7.304 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.081 2.576 9.136 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.342 2.660 8.768 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.418 3.993 8.288 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.660 3.709 6.327 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.538 4.135 7.641 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.037 4.332 5.945 1.00 1.27 H new ATOM 718 N PHE A 45 0.670 2.575 7.023 1.00 0.42 N ATOM 719 CA PHE A 45 1.889 1.893 7.330 1.00 0.46 C ATOM 720 C PHE A 45 2.055 2.401 8.721 1.00 0.68 C ATOM 721 O PHE A 45 2.076 3.594 9.019 1.00 1.50 O ATOM 722 CB PHE A 45 3.044 2.327 6.411 1.00 0.56 C ATOM 723 CG PHE A 45 4.349 1.768 6.861 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.432 0.418 7.108 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.413 2.596 7.131 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.525 -0.063 7.788 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.542 2.106 7.745 1.00 1.33 C ATOM 728 CZ PHE A 45 6.571 0.776 8.092 1.00 1.02 C ATOM 0 H PHE A 45 0.594 3.515 7.413 1.00 0.42 H new ATOM 0 HA PHE A 45 1.879 0.810 7.210 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.840 1.999 5.392 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.103 3.415 6.390 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.653 -0.252 6.774 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.362 3.640 6.859 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.562 -1.101 8.084 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.385 2.750 7.949 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.431 0.383 8.613 1.00 1.02 H new ATOM 738 N ALA A 46 2.018 1.517 9.734 1.00 0.81 N ATOM 739 CA ALA A 46 2.111 1.721 11.146 1.00 0.96 C ATOM 740 C ALA A 46 1.378 2.844 11.794 1.00 0.97 C ATOM 741 O ALA A 46 1.821 3.537 12.708 1.00 1.21 O ATOM 742 CB ALA A 46 3.586 1.687 11.583 1.00 1.20 C ATOM 0 H ALA A 46 1.907 0.524 9.528 1.00 0.81 H new ATOM 0 HA ALA A 46 1.537 0.878 11.530 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.650 1.843 12.660 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.018 0.719 11.330 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.136 2.475 11.069 1.00 1.20 H new ATOM 748 N GLY A 47 0.136 3.106 11.346 1.00 0.99 N ATOM 749 CA GLY A 47 -0.747 4.104 11.868 1.00 1.10 C ATOM 750 C GLY A 47 -0.737 5.325 11.016 1.00 1.03 C ATOM 751 O GLY A 47 -1.656 6.137 10.930 1.00 1.30 O ATOM 0 H GLY A 47 -0.277 2.588 10.570 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.760 3.705 11.925 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.449 4.363 12.884 1.00 1.10 H new ATOM 755 N LYS A 48 0.364 5.578 10.287 1.00 0.98 N ATOM 756 CA LYS A 48 0.508 6.667 9.371 1.00 1.05 C ATOM 757 C LYS A 48 -0.238 6.282 8.140 1.00 0.84 C ATOM 758 O LYS A 48 -0.040 5.224 7.547 1.00 0.81 O ATOM 759 CB LYS A 48 1.925 7.146 9.014 1.00 1.42 C ATOM 760 CG LYS A 48 2.720 7.841 10.121 1.00 1.61 C ATOM 761 CD LYS A 48 2.147 9.172 10.612 1.00 1.87 C ATOM 762 CE LYS A 48 3.093 9.714 11.685 1.00 2.22 C ATOM 763 NZ LYS A 48 2.640 11.024 12.205 1.00 2.55 N ATOM 0 H LYS A 48 1.197 4.992 10.339 1.00 0.98 H new ATOM 0 HA LYS A 48 0.113 7.542 9.887 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.499 6.284 8.674 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.849 7.831 8.170 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.794 7.163 10.971 1.00 1.61 H new ATOM 0 HG3 LYS A 48 3.734 8.013 9.761 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.059 9.879 9.787 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.146 9.031 11.020 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.159 9.000 12.506 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.095 9.815 11.269 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.306 11.359 12.930 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.601 11.712 11.426 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.694 10.923 12.625 1.00 2.55 H new ATOM 777 N GLN A 49 -1.089 7.206 7.659 1.00 0.84 N ATOM 778 CA GLN A 49 -1.631 7.119 6.339 1.00 0.80 C ATOM 779 C GLN A 49 -0.808 7.842 5.329 1.00 0.72 C ATOM 780 O GLN A 49 -0.344 8.962 5.539 1.00 0.83 O ATOM 781 CB GLN A 49 -3.048 7.703 6.216 1.00 1.03 C ATOM 782 CG GLN A 49 -3.728 7.503 4.860 1.00 1.67 C ATOM 783 CD GLN A 49 -5.172 7.984 4.895 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.995 7.494 5.666 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.485 8.797 3.850 1.00 2.48 N ATOM 0 H GLN A 49 -1.403 8.019 8.189 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.642 6.046 6.147 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.675 7.255 6.987 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.001 8.772 6.425 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.179 8.046 4.091 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.699 6.448 4.587 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.746 9.166 3.252 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.459 9.037 3.664 1.00 2.48 H new ATOM 794 N LEU A 50 -0.557 7.241 4.153 1.00 0.69 N ATOM 795 CA LEU A 50 0.432 7.709 3.231 1.00 0.66 C ATOM 796 C LEU A 50 -0.133 8.547 2.136 1.00 0.72 C ATOM 797 O LEU A 50 -1.223 8.314 1.616 1.00 0.90 O ATOM 798 CB LEU A 50 1.121 6.479 2.617 1.00 0.65 C ATOM 799 CG LEU A 50 1.513 5.441 3.683 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.084 4.167 3.037 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.561 5.976 4.675 1.00 0.74 C ATOM 0 H LEU A 50 -1.053 6.409 3.834 1.00 0.69 H new ATOM 0 HA LEU A 50 1.129 8.342 3.780 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.454 6.016 1.889 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.012 6.796 2.076 1.00 0.65 H new ATOM 0 HG LEU A 50 0.593 5.217 4.223 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.352 3.453 3.816 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.335 3.724 2.381 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.971 4.420 2.456 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.800 5.202 5.404 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.465 6.256 4.134 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.161 6.849 5.191 1.00 0.74 H new ATOM 813 N GLU A 51 0.604 9.581 1.695 1.00 0.70 N ATOM 814 CA GLU A 51 0.244 10.397 0.576 1.00 0.76 C ATOM 815 C GLU A 51 0.683 9.892 -0.756 1.00 0.77 C ATOM 816 O GLU A 51 1.757 9.303 -0.865 1.00 1.23 O ATOM 817 CB GLU A 51 0.755 11.814 0.882 1.00 0.88 C ATOM 818 CG GLU A 51 -0.182 12.492 1.884 1.00 1.35 C ATOM 819 CD GLU A 51 0.319 13.865 2.311 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.306 14.418 1.756 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.224 14.414 3.307 1.00 1.94 O ATOM 0 H GLU A 51 1.482 9.860 2.133 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.841 10.381 0.468 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.766 11.767 1.288 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.807 12.399 -0.036 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.173 12.592 1.441 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.289 11.858 2.764 1.00 1.35 H new ATOM 828 N ASP A 52 -0.050 10.111 -1.861 1.00 0.66 N ATOM 829 CA ASP A 52 0.176 9.588 -3.173 1.00 0.65 C ATOM 830 C ASP A 52 1.497 9.832 -3.818 1.00 0.60 C ATOM 831 O ASP A 52 2.283 8.910 -4.031 1.00 0.62 O ATOM 832 CB ASP A 52 -0.856 10.083 -4.200 1.00 0.81 C ATOM 833 CG ASP A 52 -2.301 9.678 -3.945 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.472 8.459 -4.215 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.204 10.546 -3.805 1.00 1.56 O ATOM 0 H ASP A 52 -0.876 10.709 -1.832 1.00 0.66 H new ATOM 0 HA ASP A 52 0.104 8.525 -2.944 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.806 11.171 -4.239 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.565 9.715 -5.184 1.00 0.81 H new ATOM 840 N GLY A 53 1.873 11.088 -4.116 1.00 0.68 N ATOM 841 CA GLY A 53 3.163 11.429 -4.632 1.00 0.73 C ATOM 842 C GLY A 53 4.354 11.656 -3.765 1.00 0.72 C ATOM 843 O GLY A 53 5.363 12.187 -4.227 1.00 0.97 O ATOM 0 H GLY A 53 1.259 11.893 -3.994 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.436 10.637 -5.329 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.030 12.338 -5.218 1.00 0.73 H new ATOM 847 N ARG A 54 4.326 11.104 -2.539 1.00 0.64 N ATOM 848 CA ARG A 54 5.412 10.842 -1.647 1.00 0.63 C ATOM 849 C ARG A 54 6.013 9.516 -1.966 1.00 0.59 C ATOM 850 O ARG A 54 5.325 8.651 -2.504 1.00 0.62 O ATOM 851 CB ARG A 54 5.047 10.914 -0.155 1.00 0.69 C ATOM 852 CG ARG A 54 4.511 12.315 0.144 1.00 0.82 C ATOM 853 CD ARG A 54 4.897 12.928 1.491 1.00 1.18 C ATOM 854 NE ARG A 54 4.115 14.191 1.619 1.00 1.50 N ATOM 855 CZ ARG A 54 4.514 15.393 1.113 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.818 15.750 0.924 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.490 16.271 0.905 1.00 2.49 N ATOM 0 H ARG A 54 3.439 10.809 -2.130 1.00 0.64 H new ATOM 0 HA ARG A 54 6.133 11.643 -1.808 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.297 10.161 0.089 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.922 10.703 0.460 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.853 12.985 -0.645 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.423 12.282 0.085 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.667 12.245 2.309 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.968 13.128 1.534 1.00 1.18 H new ATOM 0 HE ARG A 54 3.225 14.154 2.116 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.565 15.099 1.166 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.045 16.667 0.540 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.532 15.999 1.126 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.683 17.199 0.528 1.00 2.49 H new ATOM 871 N THR A 55 7.290 9.301 -1.602 1.00 0.63 N ATOM 872 CA THR A 55 8.002 8.076 -1.794 1.00 0.61 C ATOM 873 C THR A 55 7.967 7.203 -0.587 1.00 0.59 C ATOM 874 O THR A 55 7.907 7.574 0.584 1.00 0.64 O ATOM 875 CB THR A 55 9.394 8.176 -2.345 1.00 0.68 C ATOM 876 OG1 THR A 55 10.339 8.778 -1.474 1.00 0.75 O ATOM 877 CG2 THR A 55 9.343 9.019 -3.630 1.00 0.76 C ATOM 0 H THR A 55 7.855 10.020 -1.150 1.00 0.63 H new ATOM 0 HA THR A 55 7.436 7.606 -2.598 1.00 0.61 H new ATOM 0 HB THR A 55 9.728 7.151 -2.509 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.130 9.730 -1.373 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.346 9.105 -4.049 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.687 8.537 -4.355 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.960 10.013 -3.398 1.00 0.76 H new ATOM 885 N LEU A 56 8.180 5.894 -0.812 1.00 0.58 N ATOM 886 CA LEU A 56 8.430 4.942 0.224 1.00 0.59 C ATOM 887 C LEU A 56 9.696 5.238 0.953 1.00 0.64 C ATOM 888 O LEU A 56 9.771 5.091 2.172 1.00 0.70 O ATOM 889 CB LEU A 56 8.417 3.530 -0.388 1.00 0.60 C ATOM 890 CG LEU A 56 7.114 3.009 -1.017 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.429 2.157 -2.257 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.295 2.208 0.009 1.00 1.03 C ATOM 0 H LEU A 56 8.178 5.485 -1.747 1.00 0.58 H new ATOM 0 HA LEU A 56 7.642 5.004 0.974 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.191 3.495 -1.155 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.710 2.829 0.393 1.00 0.60 H new ATOM 0 HG LEU A 56 6.512 3.862 -1.329 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.499 1.793 -2.694 1.00 1.05 H new ATOM 0 HD12 LEU A 56 7.962 2.764 -2.989 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.050 1.309 -1.968 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.378 1.849 -0.458 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.881 1.358 0.358 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.045 2.848 0.855 1.00 1.03 H new ATOM 904 N SER A 57 10.762 5.807 0.363 1.00 0.68 N ATOM 905 CA SER A 57 11.919 6.175 1.118 1.00 0.75 C ATOM 906 C SER A 57 11.681 7.295 2.072 1.00 0.76 C ATOM 907 O SER A 57 12.087 7.212 3.230 1.00 0.84 O ATOM 908 CB SER A 57 13.144 6.536 0.261 1.00 0.84 C ATOM 909 OG SER A 57 14.334 6.936 0.925 1.00 1.19 O ATOM 0 H SER A 57 10.823 6.012 -0.634 1.00 0.68 H new ATOM 0 HA SER A 57 12.135 5.263 1.675 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.383 5.672 -0.359 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.853 7.341 -0.414 1.00 0.84 H new ATOM 0 HG SER A 57 15.028 7.133 0.262 1.00 1.19 H new ATOM 915 N ASP A 58 10.907 8.310 1.648 1.00 0.75 N ATOM 916 CA ASP A 58 10.408 9.345 2.500 1.00 0.78 C ATOM 917 C ASP A 58 9.802 8.916 3.792 1.00 0.77 C ATOM 918 O ASP A 58 10.097 9.411 4.879 1.00 0.86 O ATOM 919 CB ASP A 58 9.412 10.332 1.869 1.00 0.83 C ATOM 920 CG ASP A 58 9.855 10.944 0.548 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.960 11.551 0.533 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.162 10.853 -0.500 1.00 1.86 O ATOM 0 H ASP A 58 10.618 8.414 0.675 1.00 0.75 H new ATOM 0 HA ASP A 58 11.359 9.843 2.687 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.464 9.817 1.713 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.224 11.137 2.579 1.00 0.83 H new ATOM 927 N TYR A 59 8.822 7.996 3.739 1.00 0.72 N ATOM 928 CA TYR A 59 8.193 7.407 4.879 1.00 0.73 C ATOM 929 C TYR A 59 9.046 6.643 5.833 1.00 0.76 C ATOM 930 O TYR A 59 8.685 6.352 6.973 1.00 0.89 O ATOM 931 CB TYR A 59 6.868 6.690 4.569 1.00 0.73 C ATOM 932 CG TYR A 59 5.863 7.683 4.098 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.318 8.494 5.068 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.336 7.755 2.831 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.335 9.381 4.698 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.331 8.611 2.446 1.00 0.70 C ATOM 937 CZ TYR A 59 3.834 9.446 3.419 1.00 0.74 C ATOM 938 OH TYR A 59 2.833 10.417 3.204 1.00 0.86 O ATOM 0 H TYR A 59 8.450 7.646 2.856 1.00 0.72 H new ATOM 0 HA TYR A 59 7.954 8.305 5.448 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.025 5.927 3.807 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.501 6.180 5.460 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.654 8.435 6.093 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.741 7.090 2.082 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.940 10.055 5.443 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.953 8.627 1.435 1.00 0.70 H new ATOM 0 HH TYR A 59 2.975 11.173 3.811 1.00 0.86 H new ATOM 948 N ASN A 60 10.048 5.977 5.231 1.00 0.74 N ATOM 949 CA ASN A 60 11.061 5.179 5.848 1.00 0.79 C ATOM 950 C ASN A 60 10.533 3.786 5.867 1.00 0.75 C ATOM 951 O ASN A 60 10.401 3.154 6.913 1.00 0.86 O ATOM 952 CB ASN A 60 11.676 5.636 7.183 1.00 0.95 C ATOM 953 CG ASN A 60 12.436 6.951 7.270 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.582 7.083 6.842 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.813 7.982 7.900 1.00 1.83 N ATOM 0 H ASN A 60 10.157 6.001 4.217 1.00 0.74 H new ATOM 0 HA ASN A 60 11.960 5.287 5.241 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.867 5.683 7.911 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.355 4.849 7.511 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.296 8.872 8.021 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.863 7.865 8.252 1.00 1.83 H new ATOM 962 N ILE A 61 10.393 3.256 4.638 1.00 0.67 N ATOM 963 CA ILE A 61 9.972 1.911 4.398 1.00 0.65 C ATOM 964 C ILE A 61 11.123 1.107 3.900 1.00 0.66 C ATOM 965 O ILE A 61 11.788 1.359 2.896 1.00 0.75 O ATOM 966 CB ILE A 61 8.750 1.704 3.552 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.517 2.132 4.366 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.548 0.261 3.058 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.213 2.435 3.630 1.00 0.82 C ATOM 0 H ILE A 61 10.579 3.781 3.784 1.00 0.67 H new ATOM 0 HA ILE A 61 9.634 1.560 5.373 1.00 0.65 H new ATOM 0 HB ILE A 61 8.888 2.310 2.656 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.311 1.344 5.090 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.790 3.022 4.933 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.641 0.206 2.455 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.404 -0.040 2.454 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.455 -0.407 3.914 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.447 2.721 4.350 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.373 3.252 2.927 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.887 1.548 3.087 1.00 0.82 H new ATOM 981 N GLN A 62 11.393 0.111 4.761 1.00 0.67 N ATOM 982 CA GLN A 62 12.457 -0.803 4.481 1.00 0.70 C ATOM 983 C GLN A 62 11.841 -2.046 3.939 1.00 0.62 C ATOM 984 O GLN A 62 10.649 -2.187 3.670 1.00 0.64 O ATOM 985 CB GLN A 62 13.389 -1.108 5.666 1.00 0.85 C ATOM 986 CG GLN A 62 12.712 -1.869 6.808 1.00 1.27 C ATOM 987 CD GLN A 62 13.526 -1.907 8.093 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.666 -2.368 8.093 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.818 -1.550 9.199 1.00 2.16 N ATOM 0 H GLN A 62 10.889 -0.061 5.631 1.00 0.67 H new ATOM 0 HA GLN A 62 13.120 -0.330 3.757 1.00 0.70 H new ATOM 0 HB2 GLN A 62 14.238 -1.690 5.307 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.787 -0.170 6.053 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.746 -1.409 7.015 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.515 -2.891 6.484 1.00 1.27 H new ATOM 0 HE21 GLN A 62 11.875 -1.175 9.101 1.00 2.16 H new ATOM 0 HE22 GLN A 62 13.231 -1.658 10.126 1.00 2.16 H new ATOM 998 N LYS A 63 12.756 -2.986 3.645 1.00 0.64 N ATOM 999 CA LYS A 63 12.285 -4.271 3.231 1.00 0.62 C ATOM 1000 C LYS A 63 11.372 -4.986 4.164 1.00 0.59 C ATOM 1001 O LYS A 63 11.482 -4.853 5.382 1.00 0.66 O ATOM 1002 CB LYS A 63 13.410 -5.228 2.800 1.00 0.74 C ATOM 1003 CG LYS A 63 14.279 -5.807 3.918 1.00 0.89 C ATOM 1004 CD LYS A 63 15.314 -6.827 3.441 1.00 1.11 C ATOM 1005 CE LYS A 63 15.687 -7.792 4.568 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.595 -8.883 4.148 1.00 2.12 N ATOM 0 H LYS A 63 13.768 -2.870 3.689 1.00 0.64 H new ATOM 0 HA LYS A 63 11.679 -3.995 2.368 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.962 -6.057 2.252 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.059 -4.699 2.102 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.796 -4.990 4.422 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.633 -6.280 4.658 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.916 -7.386 2.594 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.206 -6.309 3.090 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.159 -7.229 5.373 1.00 1.47 H new ATOM 0 HE3 LYS A 63 14.775 -8.228 4.976 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.803 -9.495 4.963 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.140 -9.445 3.400 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.481 -8.477 3.785 1.00 2.12 H new ATOM 1020 N GLU A 64 10.458 -5.811 3.620 1.00 0.57 N ATOM 1021 CA GLU A 64 9.595 -6.750 4.268 1.00 0.58 C ATOM 1022 C GLU A 64 8.635 -6.044 5.164 1.00 0.56 C ATOM 1023 O GLU A 64 8.221 -6.593 6.184 1.00 0.70 O ATOM 1024 CB GLU A 64 10.399 -7.853 4.976 1.00 0.72 C ATOM 1025 CG GLU A 64 11.382 -8.649 4.115 1.00 0.96 C ATOM 1026 CD GLU A 64 12.061 -9.807 4.832 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.712 -10.069 6.014 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.990 -10.456 4.280 1.00 1.71 O ATOM 0 H GLU A 64 10.310 -5.817 2.611 1.00 0.57 H new ATOM 0 HA GLU A 64 8.997 -7.262 3.514 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.956 -7.396 5.794 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.694 -8.554 5.423 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.851 -9.038 3.247 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.149 -7.971 3.742 1.00 0.96 H new ATOM 1035 N SER A 65 8.344 -4.774 4.830 1.00 0.51 N ATOM 1036 CA SER A 65 7.537 -4.019 5.736 1.00 0.51 C ATOM 1037 C SER A 65 6.112 -4.379 5.487 1.00 0.43 C ATOM 1038 O SER A 65 5.778 -4.507 4.311 1.00 0.50 O ATOM 1039 CB SER A 65 7.727 -2.502 5.565 1.00 0.65 C ATOM 1040 OG SER A 65 9.007 -1.896 5.674 1.00 1.04 O ATOM 0 H SER A 65 8.646 -4.292 3.984 1.00 0.51 H new ATOM 0 HA SER A 65 7.836 -4.261 6.756 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.337 -2.243 4.581 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.084 -2.018 6.300 1.00 0.65 H new ATOM 0 HG SER A 65 9.604 -2.267 4.991 1.00 1.04 H new ATOM 1046 N THR A 66 5.267 -4.591 6.512 1.00 0.45 N ATOM 1047 CA THR A 66 3.934 -5.085 6.368 1.00 0.45 C ATOM 1048 C THR A 66 3.146 -3.829 6.518 1.00 0.43 C ATOM 1049 O THR A 66 3.011 -3.253 7.596 1.00 0.58 O ATOM 1050 CB THR A 66 3.440 -6.119 7.338 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.007 -7.373 6.990 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.949 -6.414 7.097 1.00 0.78 C ATOM 0 H THR A 66 5.525 -4.410 7.482 1.00 0.45 H new ATOM 0 HA THR A 66 3.851 -5.637 5.432 1.00 0.45 H new ATOM 0 HB THR A 66 3.669 -5.750 8.338 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.694 -8.059 7.617 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.607 -7.166 7.809 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.371 -5.499 7.230 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.811 -6.786 6.082 1.00 0.78 H new ATOM 1060 N LEU A 67 2.508 -3.429 5.404 1.00 0.38 N ATOM 1061 CA LEU A 67 1.670 -2.290 5.190 1.00 0.38 C ATOM 1062 C LEU A 67 0.246 -2.727 5.177 1.00 0.37 C ATOM 1063 O LEU A 67 0.000 -3.894 4.877 1.00 0.50 O ATOM 1064 CB LEU A 67 1.994 -1.695 3.808 1.00 0.46 C ATOM 1065 CG LEU A 67 3.297 -0.891 3.667 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.559 -1.766 3.752 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.246 0.038 2.442 1.00 1.31 C ATOM 0 H LEU A 67 2.593 -3.976 4.548 1.00 0.38 H new ATOM 0 HA LEU A 67 1.836 -1.557 5.979 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.025 -2.513 3.089 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.166 -1.047 3.519 1.00 0.46 H new ATOM 0 HG LEU A 67 3.377 -0.238 4.536 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.444 -1.139 3.645 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.587 -2.272 4.717 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.542 -2.508 2.954 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.181 0.594 2.368 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.105 -0.557 1.540 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.416 0.736 2.549 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.697 -1.811 5.462 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.088 -2.116 5.604 1.00 0.37 C ATOM 1081 C HIS A 68 -2.851 -1.461 4.505 1.00 0.35 C ATOM 1082 O HIS A 68 -2.487 -0.356 4.107 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.552 -1.663 6.999 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.270 -2.599 8.137 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.004 -2.723 8.672 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -3.066 -3.380 8.917 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.069 -3.692 9.624 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -2.318 -4.040 9.871 1.00 1.51 N ATOM 0 H HIS A 68 -0.484 -0.823 5.598 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.267 -3.188 5.525 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.081 -0.705 7.221 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.627 -1.488 6.960 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -4.136 -3.471 8.805 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.209 -4.122 10.115 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -2.656 -4.661 10.606 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.902 -2.142 4.015 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.856 -1.785 3.011 1.00 0.38 C ATOM 1098 C LEU A 69 -6.253 -1.652 3.513 1.00 0.41 C ATOM 1099 O LEU A 69 -6.848 -2.683 3.822 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.805 -2.669 1.754 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.761 -2.315 0.601 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.521 -0.921 -0.003 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.793 -3.456 -0.428 1.00 1.14 C ATOM 0 H LEU A 69 -4.106 -3.073 4.378 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.534 -0.788 2.711 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.786 -2.645 1.367 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.007 -3.697 2.056 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.765 -2.227 1.017 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.234 -0.746 -0.809 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.653 -0.163 0.769 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.506 -0.865 -0.397 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.472 -3.195 -1.239 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.792 -3.612 -0.829 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.138 -4.371 0.054 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.795 -0.422 3.529 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.114 0.047 3.821 1.00 0.56 C ATOM 1117 C VAL A 70 -8.847 0.390 2.569 1.00 0.55 C ATOM 1118 O VAL A 70 -8.345 1.061 1.669 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.032 1.229 4.742 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.401 1.749 5.210 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.202 0.878 5.988 1.00 0.97 C ATOM 0 H VAL A 70 -6.199 0.373 3.296 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.673 -0.747 4.316 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.560 2.019 4.158 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.259 2.603 5.872 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.989 2.054 4.345 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.927 0.959 5.746 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.151 1.745 6.647 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.671 0.048 6.516 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.195 0.592 5.685 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.040 -0.199 2.373 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.913 -0.029 1.253 1.00 0.84 C ATOM 1133 C LEU A 71 -11.690 1.242 1.284 1.00 0.85 C ATOM 1134 O LEU A 71 -12.283 1.677 2.270 1.00 1.03 O ATOM 1135 CB LEU A 71 -12.027 -1.085 1.177 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.740 -1.218 -0.179 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.640 -1.473 -1.222 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.766 -2.343 -0.401 1.00 2.78 C ATOM 0 H LEU A 71 -10.425 -0.850 3.058 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.211 -0.081 0.421 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.600 -2.054 1.437 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.774 -0.852 1.936 1.00 1.26 H new ATOM 0 HG LEU A 71 -13.321 -0.298 -0.246 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.091 -1.576 -2.209 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.943 -0.635 -1.228 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.105 -2.389 -0.970 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -14.163 -2.278 -1.414 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -13.282 -3.310 -0.262 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.581 -2.239 0.316 1.00 2.78 H new