USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 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= 0.0312 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.42 K(o=0.45,f=-4.3!) USER MOD Single : A 1 MET CE :methyl -154:sc= 0 (180deg=-1.23) USER MOD Single : A 1 MET N :NH3+ -176:sc= 1.2 (180deg=1.1) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -99:sc= 1.2 (180deg=-0.89) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0381 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= 1.1 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 2.41 (180deg=2.3) USER MOD Single : A 31 GLN : amide:sc= -0.321 K(o=-0.32,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 154:sc= 1.14 (180deg=0.777) USER MOD Single : A 40 GLN : amide:sc=-0.000228 X(o=-0.00023,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 0.771 K(o=0.77,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0226 X(o=-0.023,f=-0.16) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -175:sc= 1.3 USER MOD Single : A 60 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.43) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.543 K(o=0.54,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.591 3.504 -3.308 1.00 9.67 N ATOM 2 CA MET A 1 -12.312 4.129 -1.997 1.00 10.38 C ATOM 3 C MET A 1 -10.922 4.653 -1.880 1.00 9.62 C ATOM 4 O MET A 1 -9.945 4.004 -2.249 1.00 9.62 O ATOM 5 CB MET A 1 -12.561 3.120 -0.863 1.00 13.77 C ATOM 6 CG MET A 1 -11.747 1.825 -0.840 1.00 16.29 C ATOM 7 SD MET A 1 -12.334 0.881 0.599 1.00 17.17 S ATOM 8 CE MET A 1 -11.123 -0.451 0.358 1.00 16.11 C ATOM 0 H1 MET A 1 -13.591 3.221 -3.352 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.391 4.186 -4.067 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.988 2.665 -3.428 1.00 9.67 H new ATOM 0 HA MET A 1 -12.992 4.977 -1.914 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.389 3.636 0.082 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.616 2.847 -0.889 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.890 1.259 -1.761 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.681 2.037 -0.758 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.509 -1.376 0.786 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.944 -0.592 -0.708 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.188 -0.186 0.851 1.00 16.11 H new ATOM 20 N GLN A 2 -10.725 5.810 -1.221 1.00 9.27 N ATOM 21 CA GLN A 2 -9.470 6.345 -0.794 1.00 9.07 C ATOM 22 C GLN A 2 -8.996 5.709 0.468 1.00 8.72 C ATOM 23 O GLN A 2 -9.586 5.893 1.531 1.00 8.22 O ATOM 24 CB GLN A 2 -9.413 7.880 -0.732 1.00 14.46 C ATOM 25 CG GLN A 2 -9.599 8.629 -2.053 1.00 17.01 C ATOM 26 CD GLN A 2 -9.772 10.138 -1.962 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.692 10.620 -1.303 1.00 21.89 O ATOM 28 NE2 GLN A 2 -8.750 10.898 -2.439 1.00 19.49 N ATOM 0 H GLN A 2 -11.505 6.417 -0.968 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.768 6.080 -1.584 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.180 8.221 -0.037 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.450 8.168 -0.310 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.736 8.423 -2.686 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.472 8.216 -2.559 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -8.003 10.465 -2.982 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.730 11.901 -2.253 1.00 19.49 H new ATOM 37 N ILE A 3 -7.932 4.889 0.407 1.00 5.87 N ATOM 38 CA ILE A 3 -7.248 4.514 1.605 1.00 5.07 C ATOM 39 C ILE A 3 -6.041 5.337 1.896 1.00 4.01 C ATOM 40 O ILE A 3 -5.610 6.014 0.964 1.00 4.61 O ATOM 41 CB ILE A 3 -6.922 3.050 1.643 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.018 2.585 0.489 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.219 2.230 1.542 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.341 1.226 0.667 1.00 10.83 C ATOM 0 H ILE A 3 -7.551 4.493 -0.452 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.959 4.722 2.404 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.393 2.893 2.583 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.615 2.554 -0.422 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.243 3.336 0.337 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.980 1.167 1.570 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.872 2.477 2.379 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.725 2.464 0.605 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.731 1.006 -0.209 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.708 1.248 1.554 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.101 0.453 0.783 1.00 10.83 H new ATOM 56 N PHE A 4 -5.589 5.493 3.154 1.00 4.55 N ATOM 57 CA PHE A 4 -4.450 6.328 3.377 1.00 4.68 C ATOM 58 C PHE A 4 -3.215 5.520 3.579 1.00 5.30 C ATOM 59 O PHE A 4 -3.036 4.807 4.566 1.00 5.58 O ATOM 60 CB PHE A 4 -4.633 7.011 4.743 1.00 4.83 C ATOM 61 CG PHE A 4 -5.887 7.798 4.908 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.419 8.646 3.965 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.621 7.653 6.062 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.540 9.417 4.160 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.799 8.341 6.238 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.173 9.347 5.379 1.00 8.90 C ATOM 0 H PHE A 4 -5.992 5.061 3.985 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.365 7.000 2.523 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.601 6.246 5.519 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.785 7.674 4.914 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.923 8.710 3.008 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.268 6.991 6.839 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.914 10.060 3.377 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.442 8.086 7.067 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.938 10.058 5.652 1.00 8.90 H new ATOM 76 N VAL A 5 -2.244 5.596 2.652 1.00 4.44 N ATOM 77 CA VAL A 5 -1.113 4.723 2.588 1.00 3.87 C ATOM 78 C VAL A 5 -0.010 5.660 2.941 1.00 4.93 C ATOM 79 O VAL A 5 0.460 6.468 2.142 1.00 6.84 O ATOM 80 CB VAL A 5 -0.893 4.030 1.276 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.481 3.360 1.445 1.00 5.28 C ATOM 82 CG2 VAL A 5 -2.139 3.137 1.153 1.00 9.13 C ATOM 0 H VAL A 5 -2.247 6.299 1.913 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.220 3.860 3.246 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.828 4.598 0.348 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.738 2.822 0.533 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.235 4.122 1.642 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.445 2.661 2.281 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -2.092 2.573 0.221 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.175 2.445 1.994 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -3.034 3.759 1.156 1.00 9.13 H new ATOM 92 N LYS A 6 0.318 5.624 4.245 1.00 6.04 N ATOM 93 CA LYS A 6 1.146 6.603 4.879 1.00 6.12 C ATOM 94 C LYS A 6 2.607 6.318 4.805 1.00 6.57 C ATOM 95 O LYS A 6 3.016 5.183 5.042 1.00 5.76 O ATOM 96 CB LYS A 6 0.619 6.492 6.320 1.00 7.45 C ATOM 97 CG LYS A 6 1.551 7.241 7.274 1.00 11.12 C ATOM 98 CD LYS A 6 0.866 7.417 8.631 1.00 14.54 C ATOM 99 CE LYS A 6 1.739 7.812 9.824 1.00 18.84 C ATOM 100 NZ LYS A 6 0.999 8.385 10.971 1.00 20.55 N ATOM 0 H LYS A 6 -0.003 4.891 4.878 1.00 6.04 H new ATOM 0 HA LYS A 6 1.085 7.589 4.417 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.388 6.906 6.381 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.551 5.444 6.612 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.483 6.689 7.395 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.809 8.214 6.857 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.090 8.174 8.519 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.365 6.481 8.878 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.284 6.932 10.165 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.481 8.537 9.489 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.667 8.623 11.731 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.500 9.245 10.667 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.309 7.690 11.321 1.00 20.55 H new ATOM 114 N THR A 7 3.426 7.270 4.325 1.00 7.41 N ATOM 115 CA THR A 7 4.813 7.010 4.092 1.00 7.48 C ATOM 116 C THR A 7 5.658 7.148 5.312 1.00 8.75 C ATOM 117 O THR A 7 5.314 7.749 6.328 1.00 8.58 O ATOM 118 CB THR A 7 5.472 7.739 2.959 1.00 9.61 C ATOM 119 OG1 THR A 7 5.644 9.086 3.375 1.00 11.78 O ATOM 120 CG2 THR A 7 4.506 7.683 1.764 1.00 9.17 C ATOM 0 H THR A 7 3.129 8.219 4.098 1.00 7.41 H new ATOM 0 HA THR A 7 4.763 5.966 3.782 1.00 7.48 H new ATOM 0 HB THR A 7 6.434 7.306 2.683 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.075 9.597 2.659 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.948 8.204 0.914 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.319 6.643 1.495 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.565 8.162 2.034 1.00 9.17 H new ATOM 128 N LEU A 8 6.846 6.519 5.345 1.00 9.84 N ATOM 129 CA LEU A 8 7.799 6.569 6.410 1.00 14.15 C ATOM 130 C LEU A 8 8.460 7.904 6.374 1.00 17.37 C ATOM 131 O LEU A 8 8.987 8.390 7.374 1.00 17.01 O ATOM 132 CB LEU A 8 8.791 5.394 6.380 1.00 16.63 C ATOM 133 CG LEU A 8 9.594 5.082 7.654 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.694 5.168 8.898 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.269 3.712 7.471 1.00 19.31 C ATOM 0 H LEU A 8 7.162 5.934 4.572 1.00 9.84 H new ATOM 0 HA LEU A 8 7.287 6.451 7.365 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.234 4.496 6.110 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.503 5.581 5.576 1.00 16.63 H new ATOM 0 HG LEU A 8 10.377 5.822 7.816 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.282 4.944 9.788 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.281 6.173 8.979 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.881 4.448 8.809 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.846 3.468 8.363 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.507 2.949 7.312 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.934 3.746 6.608 1.00 19.31 H new ATOM 147 N THR A 9 8.590 8.613 5.239 1.00 18.33 N ATOM 148 CA THR A 9 9.134 9.934 5.173 1.00 19.24 C ATOM 149 C THR A 9 8.350 10.945 5.936 1.00 19.48 C ATOM 150 O THR A 9 8.759 11.606 6.889 1.00 23.14 O ATOM 151 CB THR A 9 9.307 10.424 3.765 1.00 18.97 C ATOM 152 OG1 THR A 9 9.851 9.384 2.966 1.00 20.24 O ATOM 153 CG2 THR A 9 10.308 11.584 3.626 1.00 19.70 C ATOM 0 H THR A 9 8.304 8.251 4.329 1.00 18.33 H new ATOM 0 HA THR A 9 10.112 9.833 5.643 1.00 19.24 H new ATOM 0 HB THR A 9 8.315 10.753 3.457 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.963 9.703 2.046 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.377 11.881 2.580 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.968 12.431 4.222 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.288 11.263 3.978 1.00 19.70 H new ATOM 161 N GLY A 10 7.070 11.130 5.566 1.00 19.43 N ATOM 162 CA GLY A 10 6.178 12.068 6.173 1.00 18.74 C ATOM 163 C GLY A 10 5.051 12.505 5.301 1.00 17.62 C ATOM 164 O GLY A 10 4.697 13.683 5.307 1.00 19.74 O ATOM 0 H GLY A 10 6.638 10.601 4.809 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.768 11.625 7.080 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.747 12.947 6.477 1.00 18.74 H new ATOM 168 N LYS A 11 4.376 11.638 4.525 1.00 13.56 N ATOM 169 CA LYS A 11 3.300 11.975 3.645 1.00 11.91 C ATOM 170 C LYS A 11 2.307 10.872 3.778 1.00 10.18 C ATOM 171 O LYS A 11 2.731 9.821 4.255 1.00 9.10 O ATOM 172 CB LYS A 11 3.752 12.021 2.176 1.00 13.43 C ATOM 173 CG LYS A 11 4.655 13.214 1.854 1.00 16.69 C ATOM 174 CD LYS A 11 5.174 13.144 0.417 1.00 17.92 C ATOM 175 CE LYS A 11 4.247 12.930 -0.781 1.00 20.81 C ATOM 176 NZ LYS A 11 5.011 12.959 -2.048 1.00 21.93 N ATOM 0 H LYS A 11 4.595 10.642 4.512 1.00 13.56 H new ATOM 0 HA LYS A 11 2.906 12.957 3.905 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.282 11.099 1.938 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.872 12.057 1.534 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.101 14.142 1.998 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.496 13.234 2.547 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.711 14.074 0.234 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.910 12.340 0.390 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.733 11.974 -0.683 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.480 13.704 -0.796 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.921 13.898 -2.486 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.014 12.763 -1.853 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.636 12.237 -2.696 1.00 21.93 H new ATOM 190 N THR A 12 1.062 11.112 3.329 1.00 9.63 N ATOM 191 CA THR A 12 0.030 10.124 3.280 1.00 9.85 C ATOM 192 C THR A 12 -0.511 10.161 1.892 1.00 11.66 C ATOM 193 O THR A 12 -0.949 11.176 1.352 1.00 12.33 O ATOM 194 CB THR A 12 -1.109 10.409 4.213 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.675 10.136 5.537 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.341 9.541 3.905 1.00 9.63 C ATOM 0 H THR A 12 0.764 12.026 2.988 1.00 9.63 H new ATOM 0 HA THR A 12 0.455 9.163 3.572 1.00 9.85 H new ATOM 0 HB THR A 12 -1.400 11.452 4.092 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.405 10.318 6.165 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.140 9.782 4.606 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.679 9.737 2.887 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.078 8.488 4.003 1.00 9.63 H new ATOM 204 N ILE A 13 -0.472 9.001 1.212 1.00 10.42 N ATOM 205 CA ILE A 13 -1.134 8.825 -0.043 1.00 11.84 C ATOM 206 C ILE A 13 -2.579 8.480 0.078 1.00 10.55 C ATOM 207 O ILE A 13 -2.986 7.464 0.640 1.00 11.92 O ATOM 208 CB ILE A 13 -0.354 7.873 -0.901 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.176 8.016 -0.952 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.069 7.854 -2.262 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.043 6.773 -1.150 1.00 16.46 C ATOM 0 H ILE A 13 0.026 8.173 1.538 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.152 9.792 -0.547 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.368 6.892 -0.426 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.412 8.710 -1.758 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.491 8.489 -0.022 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.548 7.176 -2.937 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.096 7.515 -2.129 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.070 8.858 -2.686 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.094 7.061 -1.161 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.867 6.073 -0.334 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.787 6.298 -2.097 1.00 16.46 H new ATOM 223 N THR A 14 -3.477 9.316 -0.473 1.00 9.39 N ATOM 224 CA THR A 14 -4.836 8.915 -0.666 1.00 9.63 C ATOM 225 C THR A 14 -5.083 8.093 -1.884 1.00 11.20 C ATOM 226 O THR A 14 -5.306 8.692 -2.936 1.00 11.63 O ATOM 227 CB THR A 14 -5.747 10.103 -0.575 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.187 11.221 -1.249 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.018 10.542 0.874 1.00 11.66 C ATOM 0 H THR A 14 -3.264 10.264 -0.783 1.00 9.39 H new ATOM 0 HA THR A 14 -5.069 8.231 0.150 1.00 9.63 H new ATOM 0 HB THR A 14 -6.682 9.785 -1.036 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.797 11.984 -1.179 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.683 11.405 0.874 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.486 9.723 1.421 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.077 10.809 1.355 1.00 11.66 H new ATOM 237 N LEU A 15 -4.999 6.756 -1.769 1.00 8.29 N ATOM 238 CA LEU A 15 -4.945 5.795 -2.827 1.00 9.03 C ATOM 239 C LEU A 15 -6.330 5.315 -3.090 1.00 8.59 C ATOM 240 O LEU A 15 -7.030 4.751 -2.250 1.00 7.79 O ATOM 241 CB LEU A 15 -3.885 4.705 -2.593 1.00 11.08 C ATOM 242 CG LEU A 15 -3.454 4.006 -3.893 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.445 4.971 -4.539 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.796 2.647 -3.599 1.00 15.88 C ATOM 0 H LEU A 15 -4.966 6.309 -0.853 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.586 6.257 -3.747 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.011 5.150 -2.118 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.281 3.962 -1.900 1.00 11.08 H new ATOM 0 HG LEU A 15 -4.303 3.796 -4.544 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -2.085 4.547 -5.477 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.930 5.927 -4.735 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.603 5.123 -3.863 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.501 2.175 -4.536 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.915 2.797 -2.975 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.505 2.005 -3.077 1.00 15.88 H new ATOM 256 N GLU A 16 -6.803 5.551 -4.327 1.00 11.04 N ATOM 257 CA GLU A 16 -8.033 4.964 -4.759 1.00 11.50 C ATOM 258 C GLU A 16 -7.862 3.557 -5.217 1.00 10.13 C ATOM 259 O GLU A 16 -7.440 3.276 -6.338 1.00 9.83 O ATOM 260 CB GLU A 16 -8.703 5.785 -5.874 1.00 17.22 C ATOM 261 CG GLU A 16 -9.117 7.207 -5.487 1.00 23.33 C ATOM 262 CD GLU A 16 -9.315 7.960 -6.795 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.320 7.662 -7.495 1.00 28.86 O ATOM 264 OE2 GLU A 16 -8.384 8.764 -7.067 1.00 28.90 O ATOM 0 H GLU A 16 -6.341 6.140 -5.020 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.681 4.964 -3.882 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.019 5.842 -6.720 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.588 5.248 -6.215 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.035 7.199 -4.899 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.351 7.683 -4.875 1.00 23.33 H new ATOM 271 N VAL A 17 -8.394 2.632 -4.397 1.00 8.99 N ATOM 272 CA VAL A 17 -8.614 1.246 -4.667 1.00 8.85 C ATOM 273 C VAL A 17 -10.071 0.936 -4.618 1.00 8.04 C ATOM 274 O VAL A 17 -10.816 1.788 -4.136 1.00 8.99 O ATOM 275 CB VAL A 17 -7.909 0.417 -3.634 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.393 0.670 -3.687 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.433 0.851 -2.254 1.00 10.54 C ATOM 0 H VAL A 17 -8.698 2.882 -3.456 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.228 1.018 -5.660 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.095 -0.641 -3.818 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.896 0.061 -2.932 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.014 0.404 -4.674 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.193 1.724 -3.493 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.940 0.267 -1.477 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.222 1.909 -2.101 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.509 0.685 -2.205 1.00 10.54 H new ATOM 287 N GLU A 18 -10.519 -0.270 -5.009 1.00 7.29 N ATOM 288 CA GLU A 18 -11.763 -0.877 -4.649 1.00 7.08 C ATOM 289 C GLU A 18 -11.456 -1.990 -3.707 1.00 6.45 C ATOM 290 O GLU A 18 -10.281 -2.326 -3.565 1.00 5.28 O ATOM 291 CB GLU A 18 -12.523 -1.400 -5.880 1.00 10.28 C ATOM 292 CG GLU A 18 -13.170 -0.373 -6.812 1.00 12.65 C ATOM 293 CD GLU A 18 -14.508 0.055 -6.228 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.425 -0.809 -6.206 1.00 18.17 O ATOM 295 OE2 GLU A 18 -14.674 1.225 -5.791 1.00 14.33 O ATOM 0 H GLU A 18 -9.967 -0.867 -5.625 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.412 -0.137 -4.180 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.830 -1.998 -6.471 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.306 -2.073 -5.529 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.517 0.492 -6.930 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.312 -0.802 -7.804 1.00 12.65 H new ATOM 302 N PRO A 19 -12.400 -2.658 -3.113 1.00 7.24 N ATOM 303 CA PRO A 19 -12.208 -3.789 -2.253 1.00 7.07 C ATOM 304 C PRO A 19 -11.779 -5.014 -2.984 1.00 6.65 C ATOM 305 O PRO A 19 -11.572 -6.134 -2.518 1.00 6.37 O ATOM 306 CB PRO A 19 -13.535 -3.991 -1.525 1.00 7.61 C ATOM 307 CG PRO A 19 -14.165 -2.590 -1.495 1.00 8.16 C ATOM 308 CD PRO A 19 -13.704 -2.063 -2.863 1.00 7.49 C ATOM 0 HA PRO A 19 -11.393 -3.600 -1.554 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.172 -4.703 -2.049 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.382 -4.381 -0.519 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.251 -2.623 -1.405 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.795 -1.984 -0.668 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.413 -2.338 -3.644 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.640 -0.975 -2.859 1.00 7.49 H new ATOM 316 N SER A 20 -11.729 -4.807 -4.312 1.00 6.80 N ATOM 317 CA SER A 20 -11.388 -5.753 -5.328 1.00 6.28 C ATOM 318 C SER A 20 -9.920 -5.767 -5.583 1.00 8.45 C ATOM 319 O SER A 20 -9.405 -6.800 -6.008 1.00 7.26 O ATOM 320 CB SER A 20 -12.145 -5.392 -6.618 1.00 8.57 C ATOM 321 OG SER A 20 -13.549 -5.402 -6.404 1.00 11.13 O ATOM 0 H SER A 20 -11.948 -3.893 -4.708 1.00 6.80 H new ATOM 0 HA SER A 20 -11.674 -6.750 -4.992 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.833 -4.406 -6.963 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.888 -6.101 -7.405 1.00 8.57 H new ATOM 0 HG SER A 20 -14.009 -5.168 -7.237 1.00 11.13 H new ATOM 327 N ASP A 21 -9.247 -4.640 -5.290 1.00 7.50 N ATOM 328 CA ASP A 21 -7.833 -4.483 -5.442 1.00 7.70 C ATOM 329 C ASP A 21 -7.048 -5.225 -4.415 1.00 7.08 C ATOM 330 O ASP A 21 -7.417 -5.416 -3.258 1.00 8.11 O ATOM 331 CB ASP A 21 -7.428 -3.012 -5.254 1.00 11.00 C ATOM 332 CG ASP A 21 -7.977 -2.023 -6.273 1.00 15.32 C ATOM 333 OD1 ASP A 21 -9.206 -2.026 -6.548 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.174 -1.180 -6.755 1.00 18.03 O ATOM 0 H ASP A 21 -9.707 -3.803 -4.932 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.617 -4.863 -6.441 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.748 -2.694 -4.262 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.340 -2.952 -5.272 1.00 11.00 H new ATOM 339 N THR A 22 -5.960 -5.836 -4.917 1.00 5.37 N ATOM 340 CA THR A 22 -5.048 -6.509 -4.044 1.00 6.01 C ATOM 341 C THR A 22 -3.993 -5.541 -3.633 1.00 8.01 C ATOM 342 O THR A 22 -3.923 -4.391 -4.061 1.00 8.11 O ATOM 343 CB THR A 22 -4.337 -7.677 -4.660 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.630 -7.346 -5.846 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.381 -8.739 -5.048 1.00 9.65 C ATOM 0 H THR A 22 -5.714 -5.865 -5.907 1.00 5.37 H new ATOM 0 HA THR A 22 -5.651 -6.887 -3.219 1.00 6.01 H new ATOM 0 HB THR A 22 -3.620 -8.030 -3.919 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.188 -8.147 -6.198 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.879 -9.596 -5.498 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.921 -9.061 -4.157 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.084 -8.313 -5.764 1.00 9.65 H new ATOM 353 N ILE A 23 -3.081 -6.016 -2.766 1.00 8.32 N ATOM 354 CA ILE A 23 -2.053 -5.189 -2.214 1.00 9.92 C ATOM 355 C ILE A 23 -0.927 -5.088 -3.185 1.00 10.01 C ATOM 356 O ILE A 23 -0.158 -4.128 -3.180 1.00 8.71 O ATOM 357 CB ILE A 23 -1.568 -5.759 -0.914 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.675 -5.613 0.143 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.217 -5.144 -0.513 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.016 -4.168 0.506 1.00 12.30 C ATOM 0 H ILE A 23 -3.056 -6.984 -2.444 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.455 -4.194 -2.023 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.367 -6.826 -1.014 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.576 -6.105 -0.222 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.369 -6.139 1.047 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.112 -5.574 0.433 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.523 -5.356 -1.285 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.327 -4.065 -0.402 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.806 -4.158 1.257 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.130 -3.674 0.904 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.356 -3.640 -0.385 1.00 12.30 H new ATOM 372 N GLU A 24 -0.804 -6.052 -4.115 1.00 9.54 N ATOM 373 CA GLU A 24 -0.055 -5.975 -5.331 1.00 11.81 C ATOM 374 C GLU A 24 -0.510 -4.912 -6.270 1.00 11.14 C ATOM 375 O GLU A 24 0.265 -4.201 -6.909 1.00 10.62 O ATOM 376 CB GLU A 24 -0.201 -7.327 -6.049 1.00 19.24 C ATOM 377 CG GLU A 24 0.971 -7.657 -6.976 1.00 27.76 C ATOM 378 CD GLU A 24 0.938 -9.017 -7.658 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.108 -9.264 -8.316 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.959 -9.755 -7.624 1.00 36.51 O ATOM 0 H GLU A 24 -1.265 -6.955 -4.007 1.00 9.54 H new ATOM 0 HA GLU A 24 0.971 -5.731 -5.057 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.297 -8.116 -5.304 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.123 -7.323 -6.630 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.021 -6.890 -7.748 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.893 -7.588 -6.398 1.00 27.76 H new ATOM 387 N ASN A 25 -1.832 -4.686 -6.369 1.00 9.43 N ATOM 388 CA ASN A 25 -2.444 -3.561 -7.003 1.00 10.96 C ATOM 389 C ASN A 25 -2.247 -2.253 -6.316 1.00 9.68 C ATOM 390 O ASN A 25 -2.241 -1.229 -6.997 1.00 9.33 O ATOM 391 CB ASN A 25 -3.953 -3.631 -7.293 1.00 16.78 C ATOM 392 CG ASN A 25 -4.463 -4.699 -8.250 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.411 -5.378 -7.856 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.866 -4.795 -9.468 1.00 24.70 N ATOM 0 H ASN A 25 -2.518 -5.333 -5.980 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.893 -3.620 -7.941 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.467 -3.767 -6.341 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.260 -2.661 -7.685 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.201 -5.477 -10.148 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.083 -4.185 -9.702 1.00 24.70 H new ATOM 401 N VAL A 26 -2.016 -2.198 -4.992 1.00 6.52 N ATOM 402 CA VAL A 26 -1.660 -1.064 -4.197 1.00 5.53 C ATOM 403 C VAL A 26 -0.321 -0.536 -4.584 1.00 4.42 C ATOM 404 O VAL A 26 -0.117 0.586 -5.046 1.00 3.40 O ATOM 405 CB VAL A 26 -1.811 -1.309 -2.725 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.347 -0.249 -1.712 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.297 -1.525 -2.394 1.00 8.12 C ATOM 0 H VAL A 26 -2.087 -3.040 -4.420 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.379 -0.275 -4.414 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.139 -2.158 -2.597 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.538 -0.605 -0.700 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.280 -0.068 -1.838 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.895 0.679 -1.879 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.409 -1.703 -1.325 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.865 -0.638 -2.676 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.671 -2.387 -2.947 1.00 8.12 H new ATOM 417 N LYS A 27 0.672 -1.440 -4.511 1.00 2.64 N ATOM 418 CA LYS A 27 2.027 -1.219 -4.913 1.00 4.14 C ATOM 419 C LYS A 27 2.261 -0.780 -6.317 1.00 5.58 C ATOM 420 O LYS A 27 3.184 -0.006 -6.567 1.00 4.11 O ATOM 421 CB LYS A 27 2.873 -2.480 -4.666 1.00 3.97 C ATOM 422 CG LYS A 27 2.979 -2.951 -3.214 1.00 7.45 C ATOM 423 CD LYS A 27 3.677 -4.300 -3.031 1.00 9.02 C ATOM 424 CE LYS A 27 3.663 -4.768 -1.574 1.00 12.90 C ATOM 425 NZ LYS A 27 4.438 -6.015 -1.390 1.00 15.47 N ATOM 0 H LYS A 27 0.519 -2.382 -4.150 1.00 2.64 H new ATOM 0 HA LYS A 27 2.325 -0.375 -4.291 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.456 -3.293 -5.260 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.880 -2.295 -5.040 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.518 -2.197 -2.640 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.976 -3.016 -2.793 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.187 -5.048 -3.655 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.708 -4.223 -3.376 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.076 -3.986 -0.937 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.634 -4.929 -1.254 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.823 -6.045 -0.424 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.817 -6.835 -1.541 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.220 -6.042 -2.075 1.00 15.47 H new ATOM 439 N ALA A 28 1.405 -1.171 -7.278 1.00 6.61 N ATOM 440 CA ALA A 28 1.429 -0.807 -8.660 1.00 7.74 C ATOM 441 C ALA A 28 1.051 0.619 -8.864 1.00 9.17 C ATOM 442 O ALA A 28 1.681 1.415 -9.560 1.00 11.45 O ATOM 443 CB ALA A 28 0.502 -1.685 -9.518 1.00 7.68 C ATOM 0 H ALA A 28 0.628 -1.797 -7.067 1.00 6.61 H new ATOM 0 HA ALA A 28 2.459 -0.963 -8.981 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.559 -1.366 -10.559 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.813 -2.727 -9.441 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.524 -1.586 -9.163 1.00 7.68 H new ATOM 449 N LYS A 29 -0.032 1.005 -8.167 1.00 8.96 N ATOM 450 CA LYS A 29 -0.617 2.309 -8.107 1.00 7.90 C ATOM 451 C LYS A 29 0.238 3.283 -7.372 1.00 6.92 C ATOM 452 O LYS A 29 0.304 4.428 -7.816 1.00 6.87 O ATOM 453 CB LYS A 29 -1.995 2.182 -7.435 1.00 10.28 C ATOM 454 CG LYS A 29 -3.114 1.705 -8.363 1.00 14.94 C ATOM 455 CD LYS A 29 -4.468 1.764 -7.652 1.00 19.69 C ATOM 456 CE LYS A 29 -5.579 1.482 -8.665 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.856 1.194 -7.975 1.00 24.98 N ATOM 0 H LYS A 29 -0.546 0.339 -7.591 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.716 2.697 -9.121 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.914 1.488 -6.598 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.273 3.151 -7.020 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.140 2.326 -9.258 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.913 0.684 -8.689 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.501 1.032 -6.845 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.612 2.745 -7.199 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.702 2.341 -9.325 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.300 0.635 -9.292 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.642 1.273 -8.652 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.830 0.230 -7.585 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.995 1.876 -7.202 1.00 24.98 H new ATOM 471 N ILE A 30 0.960 2.854 -6.322 1.00 4.57 N ATOM 472 CA ILE A 30 2.006 3.662 -5.776 1.00 5.58 C ATOM 473 C ILE A 30 3.220 3.723 -6.637 1.00 7.26 C ATOM 474 O ILE A 30 3.956 4.708 -6.643 1.00 9.46 O ATOM 475 CB ILE A 30 2.379 3.337 -4.360 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.110 3.480 -3.503 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.643 3.931 -3.717 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.190 3.223 -1.999 1.00 2.00 C ATOM 0 H ILE A 30 0.822 1.958 -5.855 1.00 4.57 H new ATOM 0 HA ILE A 30 1.560 4.656 -5.755 1.00 5.58 H new ATOM 0 HB ILE A 30 2.749 2.313 -4.406 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.733 4.493 -3.642 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.361 2.802 -3.912 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.732 3.573 -2.691 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.520 3.623 -4.286 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.574 5.019 -3.717 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.206 3.368 -1.552 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.521 2.200 -1.822 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.899 3.917 -1.548 1.00 2.00 H new ATOM 490 N GLN A 31 3.598 2.761 -7.499 1.00 7.06 N ATOM 491 CA GLN A 31 4.632 2.833 -8.484 1.00 8.67 C ATOM 492 C GLN A 31 4.293 3.805 -9.562 1.00 10.90 C ATOM 493 O GLN A 31 5.125 4.579 -10.033 1.00 9.63 O ATOM 494 CB GLN A 31 5.137 1.485 -9.025 1.00 9.12 C ATOM 495 CG GLN A 31 6.314 1.634 -9.992 1.00 10.76 C ATOM 496 CD GLN A 31 6.798 0.367 -10.682 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.954 0.055 -10.402 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.010 -0.339 -11.537 1.00 14.76 N ATOM 0 H GLN A 31 3.136 1.851 -7.505 1.00 7.06 H new ATOM 0 HA GLN A 31 5.499 3.216 -7.946 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.438 0.854 -8.189 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.319 0.974 -9.532 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.033 2.354 -10.761 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.152 2.064 -9.444 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.058 -0.027 -11.728 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.371 -1.180 -11.987 1.00 14.76 H new ATOM 507 N ASP A 32 2.980 3.887 -9.842 1.00 10.93 N ATOM 508 CA ASP A 32 2.307 4.829 -10.681 1.00 14.01 C ATOM 509 C ASP A 32 2.275 6.228 -10.169 1.00 14.04 C ATOM 510 O ASP A 32 2.818 7.118 -10.821 1.00 13.39 O ATOM 511 CB ASP A 32 0.908 4.244 -10.938 1.00 18.01 C ATOM 512 CG ASP A 32 0.262 4.940 -12.128 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.943 5.127 -13.172 1.00 25.17 O ATOM 514 OD2 ASP A 32 -0.931 5.326 -12.009 1.00 26.29 O ATOM 0 H ASP A 32 2.323 3.221 -9.436 1.00 10.93 H new ATOM 0 HA ASP A 32 2.866 4.951 -11.609 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.982 3.173 -11.129 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.285 4.367 -10.052 1.00 18.01 H new ATOM 519 N LYS A 33 1.704 6.428 -8.967 1.00 14.22 N ATOM 520 CA LYS A 33 1.641 7.699 -8.316 1.00 14.00 C ATOM 521 C LYS A 33 2.963 8.281 -7.952 1.00 12.37 C ATOM 522 O LYS A 33 3.410 9.295 -8.485 1.00 12.17 O ATOM 523 CB LYS A 33 0.692 7.552 -7.114 1.00 18.62 C ATOM 524 CG LYS A 33 0.487 8.825 -6.291 1.00 24.00 C ATOM 525 CD LYS A 33 -0.334 9.910 -6.992 1.00 27.61 C ATOM 526 CE LYS A 33 -0.333 11.245 -6.245 1.00 27.64 C ATOM 527 NZ LYS A 33 1.036 11.798 -6.144 1.00 30.06 N ATOM 0 H LYS A 33 1.271 5.677 -8.430 1.00 14.22 H new ATOM 0 HA LYS A 33 1.252 8.434 -9.021 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -0.278 7.212 -7.476 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.079 6.772 -6.458 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.006 8.562 -5.355 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.463 9.236 -6.032 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.061 10.063 -7.996 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.362 9.564 -7.103 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.978 11.955 -6.762 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.747 11.107 -5.246 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.987 12.833 -6.054 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.510 11.400 -5.308 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.574 11.550 -6.999 1.00 30.06 H new ATOM 541 N GLU A 34 3.659 7.732 -6.940 1.00 10.11 N ATOM 542 CA GLU A 34 4.821 8.340 -6.369 1.00 10.07 C ATOM 543 C GLU A 34 6.096 7.811 -6.929 1.00 9.32 C ATOM 544 O GLU A 34 7.132 8.463 -6.809 1.00 11.61 O ATOM 545 CB GLU A 34 4.952 8.047 -4.865 1.00 14.77 C ATOM 546 CG GLU A 34 3.896 8.593 -3.902 1.00 18.75 C ATOM 547 CD GLU A 34 3.920 10.109 -4.031 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.816 10.770 -3.441 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.018 10.705 -4.679 1.00 21.95 O ATOM 0 H GLU A 34 3.408 6.843 -6.508 1.00 10.11 H new ATOM 0 HA GLU A 34 4.681 9.398 -6.590 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.978 6.964 -4.743 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.920 8.428 -4.540 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.909 8.200 -4.148 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.114 8.289 -2.878 1.00 18.75 H new ATOM 556 N GLY A 35 6.117 6.597 -7.507 1.00 7.22 N ATOM 557 CA GLY A 35 7.243 6.091 -8.229 1.00 6.29 C ATOM 558 C GLY A 35 8.191 5.285 -7.409 1.00 6.93 C ATOM 559 O GLY A 35 9.380 5.210 -7.716 1.00 7.41 O ATOM 0 H GLY A 35 5.330 5.949 -7.471 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.883 5.477 -9.054 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.784 6.929 -8.668 1.00 6.29 H new ATOM 563 N ILE A 36 7.656 4.582 -6.395 1.00 5.86 N ATOM 564 CA ILE A 36 8.450 3.676 -5.625 1.00 6.07 C ATOM 565 C ILE A 36 8.222 2.319 -6.196 1.00 6.36 C ATOM 566 O ILE A 36 7.039 2.000 -6.304 1.00 6.18 O ATOM 567 CB ILE A 36 8.015 3.804 -4.195 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.166 5.258 -3.716 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.833 2.832 -3.327 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.512 5.614 -2.382 1.00 9.49 C ATOM 0 H ILE A 36 6.679 4.640 -6.109 1.00 5.86 H new ATOM 0 HA ILE A 36 9.520 3.882 -5.659 1.00 6.07 H new ATOM 0 HB ILE A 36 6.961 3.542 -4.106 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.230 5.483 -3.644 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.753 5.913 -4.483 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.520 2.922 -2.287 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.667 1.811 -3.669 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.893 3.074 -3.409 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.691 6.666 -2.158 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.439 5.434 -2.443 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.939 4.997 -1.591 1.00 9.49 H new ATOM 582 N PRO A 37 9.223 1.580 -6.572 1.00 8.65 N ATOM 583 CA PRO A 37 8.992 0.307 -7.192 1.00 9.18 C ATOM 584 C PRO A 37 8.412 -0.732 -6.297 1.00 9.85 C ATOM 585 O PRO A 37 8.679 -0.625 -5.101 1.00 8.51 O ATOM 586 CB PRO A 37 10.423 -0.172 -7.425 1.00 11.42 C ATOM 587 CG PRO A 37 11.089 1.122 -7.920 1.00 9.27 C ATOM 588 CD PRO A 37 10.535 2.121 -6.891 1.00 8.33 C ATOM 0 HA PRO A 37 8.313 0.426 -8.036 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.885 -0.551 -6.513 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.475 -0.971 -8.164 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.177 1.064 -7.900 1.00 9.27 H new ATOM 0 HG3 PRO A 37 10.802 1.374 -8.941 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.170 2.182 -6.008 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.466 3.127 -7.304 1.00 8.33 H new ATOM 596 N PRO A 38 7.801 -1.793 -6.736 1.00 8.71 N ATOM 597 CA PRO A 38 7.270 -2.763 -5.823 1.00 9.08 C ATOM 598 C PRO A 38 8.306 -3.626 -5.189 1.00 9.28 C ATOM 599 O PRO A 38 8.054 -4.322 -4.207 1.00 6.50 O ATOM 600 CB PRO A 38 6.344 -3.649 -6.654 1.00 10.31 C ATOM 601 CG PRO A 38 5.784 -2.683 -7.710 1.00 10.81 C ATOM 602 CD PRO A 38 6.992 -1.763 -7.945 1.00 12.00 C ATOM 0 HA PRO A 38 6.773 -2.240 -5.006 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.884 -4.477 -7.113 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.551 -4.084 -6.046 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.478 -3.200 -8.619 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.914 -2.135 -7.347 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.572 -2.102 -8.804 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.664 -0.747 -8.163 1.00 12.00 H new ATOM 610 N ASP A 39 9.568 -3.625 -5.655 1.00 11.20 N ATOM 611 CA ASP A 39 10.585 -4.316 -4.924 1.00 14.96 C ATOM 612 C ASP A 39 11.054 -3.563 -3.727 1.00 13.99 C ATOM 613 O ASP A 39 11.865 -4.054 -2.944 1.00 13.75 O ATOM 614 CB ASP A 39 11.758 -4.641 -5.863 1.00 24.16 C ATOM 615 CG ASP A 39 12.209 -3.463 -6.715 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.688 -2.446 -6.146 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.169 -3.552 -7.971 1.00 34.22 O ATOM 0 H ASP A 39 9.878 -3.162 -6.509 1.00 11.20 H new ATOM 0 HA ASP A 39 10.149 -5.240 -4.545 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.601 -4.990 -5.268 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.469 -5.462 -6.519 1.00 24.16 H new ATOM 622 N GLN A 40 10.632 -2.300 -3.535 1.00 11.60 N ATOM 623 CA GLN A 40 11.049 -1.555 -2.387 1.00 10.76 C ATOM 624 C GLN A 40 9.899 -1.359 -1.460 1.00 8.01 C ATOM 625 O GLN A 40 10.101 -1.078 -0.280 1.00 8.96 O ATOM 626 CB GLN A 40 11.521 -0.145 -2.783 1.00 11.14 C ATOM 627 CG GLN A 40 12.876 -0.055 -3.487 1.00 14.85 C ATOM 628 CD GLN A 40 13.228 1.413 -3.678 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.106 2.312 -2.847 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.752 1.697 -4.900 1.00 18.16 N ATOM 0 H GLN A 40 10.008 -1.799 -4.167 1.00 11.60 H new ATOM 0 HA GLN A 40 11.857 -2.118 -1.920 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.767 0.297 -3.434 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.563 0.467 -1.882 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.643 -0.554 -2.895 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.836 -0.563 -4.451 1.00 14.85 H new ATOM 0 HE21 GLN A 40 13.856 0.957 -5.595 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.041 2.650 -5.122 1.00 18.16 H new ATOM 639 N GLN A 41 8.674 -1.525 -1.990 1.00 6.52 N ATOM 640 CA GLN A 41 7.478 -1.497 -1.208 1.00 3.87 C ATOM 641 C GLN A 41 7.038 -2.692 -0.434 1.00 4.79 C ATOM 642 O GLN A 41 6.450 -3.645 -0.944 1.00 6.34 O ATOM 643 CB GLN A 41 6.259 -1.055 -2.036 1.00 4.20 C ATOM 644 CG GLN A 41 6.355 0.319 -2.703 1.00 3.20 C ATOM 645 CD GLN A 41 5.070 0.607 -3.466 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.013 0.793 -2.865 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.153 0.694 -4.821 1.00 7.13 N ATOM 0 H GLN A 41 8.511 -1.682 -2.985 1.00 6.52 H new ATOM 0 HA GLN A 41 7.812 -0.785 -0.454 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.084 -1.800 -2.812 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.384 -1.060 -1.386 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.523 1.089 -1.950 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.207 0.346 -3.382 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.045 0.534 -5.289 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.323 0.919 -5.369 1.00 7.13 H new ATOM 656 N ARG A 42 7.163 -2.572 0.899 1.00 5.73 N ATOM 657 CA ARG A 42 6.412 -3.437 1.755 1.00 6.97 C ATOM 658 C ARG A 42 5.269 -2.699 2.364 1.00 7.15 C ATOM 659 O ARG A 42 5.293 -1.471 2.418 1.00 7.33 O ATOM 660 CB ARG A 42 7.316 -3.814 2.941 1.00 13.23 C ATOM 661 CG ARG A 42 7.971 -5.190 2.801 1.00 21.27 C ATOM 662 CD ARG A 42 8.876 -5.545 3.982 1.00 26.14 C ATOM 663 NE ARG A 42 10.083 -4.675 3.908 1.00 32.26 N ATOM 664 CZ ARG A 42 11.004 -4.592 4.912 1.00 34.32 C ATOM 665 NH1 ARG A 42 11.206 -5.536 5.877 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.784 -3.478 5.033 1.00 36.39 N ATOM 0 H ARG A 42 7.764 -1.898 1.374 1.00 5.73 H new ATOM 0 HA ARG A 42 6.066 -4.292 1.174 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.095 -3.059 3.047 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.726 -3.794 3.857 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.194 -5.948 2.706 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.556 -5.216 1.882 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.351 -5.391 4.925 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.160 -6.597 3.943 1.00 26.14 H new ATOM 0 HE ARG A 42 10.228 -4.115 3.068 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.644 -6.387 5.884 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.919 -5.390 6.592 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.679 -2.707 4.373 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.472 -3.416 5.783 1.00 36.39 H new ATOM 680 N LEU A 43 4.158 -3.356 2.743 1.00 4.65 N ATOM 681 CA LEU A 43 3.022 -2.769 3.382 1.00 3.51 C ATOM 682 C LEU A 43 2.640 -3.476 4.637 1.00 5.56 C ATOM 683 O LEU A 43 2.543 -4.703 4.636 1.00 4.19 O ATOM 684 CB LEU A 43 1.848 -2.742 2.389 1.00 3.74 C ATOM 685 CG LEU A 43 1.978 -1.638 1.326 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.271 -1.991 0.006 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.399 -0.263 1.699 1.00 9.55 C ATOM 0 H LEU A 43 4.047 -4.359 2.593 1.00 4.65 H new ATOM 0 HA LEU A 43 3.286 -1.753 3.675 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.779 -3.710 1.892 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.918 -2.599 2.940 1.00 3.74 H new ATOM 0 HG LEU A 43 3.063 -1.575 1.237 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.398 -1.174 -0.704 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.705 -2.902 -0.407 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.209 -2.148 0.193 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.550 0.432 0.873 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.332 -0.360 1.902 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.904 0.116 2.588 1.00 9.55 H new ATOM 699 N ILE A 44 2.216 -2.725 5.669 1.00 4.58 N ATOM 700 CA ILE A 44 1.643 -3.247 6.871 1.00 5.55 C ATOM 701 C ILE A 44 0.378 -2.496 7.112 1.00 5.46 C ATOM 702 O ILE A 44 0.208 -1.396 6.590 1.00 6.04 O ATOM 703 CB ILE A 44 2.556 -3.121 8.055 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.816 -1.643 8.393 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.868 -3.848 7.714 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.729 -1.473 9.606 1.00 13.90 C ATOM 0 H ILE A 44 2.275 -1.707 5.665 1.00 4.58 H new ATOM 0 HA ILE A 44 1.463 -4.315 6.747 1.00 5.55 H new ATOM 0 HB ILE A 44 2.096 -3.571 8.935 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.266 -1.150 7.531 1.00 10.31 H new ATOM 0 HG13 ILE A 44 1.866 -1.145 8.585 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.555 -3.774 8.557 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.659 -4.898 7.507 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.321 -3.388 6.836 1.00 7.39 H new ATOM 0 HD11 ILE A 44 3.880 -0.411 9.802 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.268 -1.940 10.476 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.691 -1.946 9.407 1.00 13.90 H new ATOM 718 N PHE A 45 -0.431 -3.085 8.011 1.00 6.75 N ATOM 719 CA PHE A 45 -1.536 -2.332 8.518 1.00 4.70 C ATOM 720 C PHE A 45 -1.163 -1.586 9.753 1.00 6.34 C ATOM 721 O PHE A 45 -0.639 -0.475 9.702 1.00 5.45 O ATOM 722 CB PHE A 45 -2.686 -3.342 8.656 1.00 5.51 C ATOM 723 CG PHE A 45 -4.078 -2.821 8.764 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.439 -1.495 8.725 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.104 -3.724 8.918 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.739 -1.055 8.815 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.413 -3.345 9.100 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.707 -2.002 9.052 1.00 6.84 C ATOM 0 H PHE A 45 -0.331 -4.034 8.372 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.859 -1.529 7.855 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.647 -4.009 7.795 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.490 -3.950 9.539 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.658 -0.757 8.618 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.871 -4.778 8.895 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.989 -0.010 8.704 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.186 -4.079 9.275 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.727 -1.682 9.205 1.00 6.84 H new ATOM 738 N ALA A 46 -1.288 -2.153 10.966 1.00 6.53 N ATOM 739 CA ALA A 46 -0.893 -1.566 12.208 1.00 7.15 C ATOM 740 C ALA A 46 0.372 -2.266 12.567 1.00 9.00 C ATOM 741 O ALA A 46 1.449 -1.710 12.781 1.00 11.15 O ATOM 742 CB ALA A 46 -2.077 -1.736 13.175 1.00 8.99 C ATOM 0 H ALA A 46 -1.691 -3.082 11.086 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.681 -0.497 12.207 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.823 -1.301 14.142 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.953 -1.231 12.769 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.295 -2.797 13.300 1.00 8.99 H new ATOM 748 N GLY A 47 0.260 -3.593 12.755 1.00 9.35 N ATOM 749 CA GLY A 47 1.330 -4.522 12.952 1.00 11.68 C ATOM 750 C GLY A 47 1.533 -5.603 11.947 1.00 11.14 C ATOM 751 O GLY A 47 2.679 -5.991 11.728 1.00 13.93 O ATOM 0 H GLY A 47 -0.651 -4.051 12.770 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.256 -3.951 13.015 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.182 -4.996 13.922 1.00 11.68 H new ATOM 755 N LYS A 48 0.400 -6.128 11.447 1.00 10.47 N ATOM 756 CA LYS A 48 0.362 -7.217 10.521 1.00 8.82 C ATOM 757 C LYS A 48 0.812 -6.945 9.127 1.00 7.68 C ATOM 758 O LYS A 48 0.359 -6.005 8.477 1.00 6.47 O ATOM 759 CB LYS A 48 -0.976 -7.974 10.544 1.00 9.74 C ATOM 760 CG LYS A 48 -1.068 -9.477 10.271 1.00 14.14 C ATOM 761 CD LYS A 48 -0.429 -10.401 11.310 1.00 16.32 C ATOM 762 CE LYS A 48 -0.285 -11.875 10.926 1.00 20.04 C ATOM 763 NZ LYS A 48 0.216 -12.789 11.976 1.00 23.92 N ATOM 0 H LYS A 48 -0.526 -5.780 11.698 1.00 10.47 H new ATOM 0 HA LYS A 48 1.143 -7.868 10.915 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.413 -7.807 11.528 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.626 -7.484 9.819 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.121 -9.743 10.180 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.604 -9.677 9.305 1.00 14.14 H new ATOM 0 HD2 LYS A 48 0.562 -10.013 11.546 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.020 -10.344 12.224 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -1.259 -12.237 10.596 1.00 20.04 H new ATOM 0 HE3 LYS A 48 0.386 -11.940 10.070 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 0.270 -13.756 11.597 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 1.162 -12.483 12.280 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -0.432 -12.771 12.790 1.00 23.92 H new ATOM 777 N GLN A 49 1.726 -7.745 8.548 1.00 8.89 N ATOM 778 CA GLN A 49 2.219 -7.536 7.222 1.00 7.18 C ATOM 779 C GLN A 49 1.226 -7.940 6.187 1.00 8.23 C ATOM 780 O GLN A 49 0.799 -9.091 6.102 1.00 9.70 O ATOM 781 CB GLN A 49 3.554 -8.245 6.939 1.00 11.67 C ATOM 782 CG GLN A 49 4.262 -7.702 5.696 1.00 15.82 C ATOM 783 CD GLN A 49 5.696 -8.211 5.734 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.399 -7.831 6.668 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.169 -9.055 4.778 1.00 20.67 N ATOM 0 H GLN A 49 2.132 -8.557 9.013 1.00 8.89 H new ATOM 0 HA GLN A 49 2.394 -6.462 7.162 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.210 -8.134 7.803 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.373 -9.312 6.812 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.759 -8.038 4.789 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.241 -6.612 5.687 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.561 -9.353 4.015 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.131 -9.390 4.824 1.00 20.67 H new ATOM 794 N LEU A 50 0.784 -6.973 5.364 1.00 6.51 N ATOM 795 CA LEU A 50 -0.093 -7.304 4.284 1.00 7.41 C ATOM 796 C LEU A 50 0.635 -8.024 3.202 1.00 8.27 C ATOM 797 O LEU A 50 1.719 -7.683 2.729 1.00 8.34 O ATOM 798 CB LEU A 50 -0.818 -6.024 3.835 1.00 7.13 C ATOM 799 CG LEU A 50 -1.576 -5.331 4.981 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.166 -4.020 4.434 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.486 -6.209 5.856 1.00 8.14 C ATOM 0 H LEU A 50 1.026 -5.985 5.442 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.860 -8.010 4.604 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.091 -5.329 3.415 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.520 -6.271 3.039 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.862 -5.081 5.766 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.710 -3.507 5.227 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.360 -3.380 4.074 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.847 -4.242 3.612 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.957 -5.594 6.623 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.255 -6.668 5.235 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.891 -6.989 6.332 1.00 8.14 H new ATOM 813 N GLU A 51 0.025 -9.132 2.747 1.00 9.43 N ATOM 814 CA GLU A 51 0.566 -9.989 1.738 1.00 11.90 C ATOM 815 C GLU A 51 -0.079 -9.559 0.465 1.00 11.49 C ATOM 816 O GLU A 51 -1.162 -8.976 0.470 1.00 9.88 O ATOM 817 CB GLU A 51 0.565 -11.489 2.079 1.00 16.56 C ATOM 818 CG GLU A 51 1.072 -11.761 3.496 1.00 26.06 C ATOM 819 CD GLU A 51 1.075 -13.234 3.881 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.022 -13.852 3.834 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.179 -13.809 4.078 1.00 32.13 O ATOM 0 H GLU A 51 -0.881 -9.444 3.096 1.00 9.43 H new ATOM 0 HA GLU A 51 1.645 -9.873 1.641 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.446 -11.882 1.975 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.190 -12.023 1.363 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.085 -11.370 3.590 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.451 -11.212 4.204 1.00 26.06 H new ATOM 828 N ASP A 52 0.588 -9.830 -0.671 1.00 12.71 N ATOM 829 CA ASP A 52 0.374 -9.331 -1.994 1.00 16.56 C ATOM 830 C ASP A 52 -0.917 -9.796 -2.574 1.00 15.83 C ATOM 831 O ASP A 52 -1.747 -8.944 -2.888 1.00 17.21 O ATOM 832 CB ASP A 52 1.559 -9.689 -2.907 1.00 21.05 C ATOM 833 CG ASP A 52 2.918 -9.320 -2.331 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.209 -8.095 -2.285 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.748 -10.196 -1.968 1.00 25.82 O ATOM 0 H ASP A 52 1.374 -10.480 -0.655 1.00 12.71 H new ATOM 0 HA ASP A 52 0.309 -8.245 -1.924 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.539 -10.760 -3.107 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.432 -9.184 -3.864 1.00 21.05 H new ATOM 840 N GLY A 53 -1.237 -11.081 -2.808 1.00 15.00 N ATOM 841 CA GLY A 53 -2.229 -11.487 -3.756 1.00 11.77 C ATOM 842 C GLY A 53 -3.611 -11.616 -3.214 1.00 11.10 C ATOM 843 O GLY A 53 -4.423 -12.234 -3.901 1.00 11.25 O ATOM 0 H GLY A 53 -0.793 -11.861 -2.324 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.243 -10.767 -4.574 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.932 -12.446 -4.181 1.00 11.77 H new ATOM 847 N ARG A 54 -3.979 -10.976 -2.090 1.00 8.53 N ATOM 848 CA ARG A 54 -5.282 -11.087 -1.510 1.00 9.05 C ATOM 849 C ARG A 54 -5.933 -9.748 -1.558 1.00 8.96 C ATOM 850 O ARG A 54 -5.281 -8.715 -1.697 1.00 11.60 O ATOM 851 CB ARG A 54 -5.101 -11.517 -0.044 1.00 7.97 C ATOM 852 CG ARG A 54 -4.288 -12.803 0.120 1.00 9.62 C ATOM 853 CD ARG A 54 -4.074 -13.307 1.548 1.00 12.20 C ATOM 854 NE ARG A 54 -5.399 -13.459 2.214 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.726 -13.523 3.538 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.792 -13.832 4.484 1.00 23.38 N ATOM 857 NH2 ARG A 54 -7.041 -13.440 3.894 1.00 25.50 N ATOM 0 H ARG A 54 -3.352 -10.363 -1.569 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.896 -11.811 -2.045 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.609 -10.713 0.504 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.083 -11.657 0.409 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.782 -13.592 -0.448 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.310 -12.647 -0.335 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.548 -14.261 1.535 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.451 -12.607 2.105 1.00 12.20 H new ATOM 0 HE ARG A 54 -6.192 -13.526 1.576 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.829 -14.020 4.207 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.057 -13.874 5.468 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -7.758 -13.332 3.176 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -7.307 -13.486 4.878 1.00 25.50 H new ATOM 871 N THR A 55 -7.275 -9.650 -1.535 1.00 9.05 N ATOM 872 CA THR A 55 -7.995 -8.443 -1.796 1.00 9.03 C ATOM 873 C THR A 55 -8.110 -7.608 -0.568 1.00 8.15 C ATOM 874 O THR A 55 -8.056 -8.069 0.571 1.00 5.91 O ATOM 875 CB THR A 55 -9.357 -8.571 -2.411 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.228 -9.202 -1.484 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.373 -9.408 -3.701 1.00 11.71 C ATOM 0 H THR A 55 -7.881 -10.443 -1.326 1.00 9.05 H new ATOM 0 HA THR A 55 -7.378 -7.970 -2.560 1.00 9.03 H new ATOM 0 HB THR A 55 -9.675 -7.559 -2.662 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.121 -9.287 -1.880 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.390 -9.458 -4.090 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.723 -8.945 -4.443 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.017 -10.416 -3.485 1.00 11.71 H new ATOM 885 N LEU A 56 -8.450 -6.308 -0.639 1.00 6.91 N ATOM 886 CA LEU A 56 -8.761 -5.530 0.520 1.00 8.29 C ATOM 887 C LEU A 56 -10.082 -5.831 1.141 1.00 8.05 C ATOM 888 O LEU A 56 -10.312 -5.478 2.297 1.00 10.17 O ATOM 889 CB LEU A 56 -8.696 -4.060 0.074 1.00 6.60 C ATOM 890 CG LEU A 56 -7.289 -3.616 -0.361 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.436 -2.305 -1.151 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.330 -3.426 0.826 1.00 9.85 C ATOM 0 H LEU A 56 -8.510 -5.789 -1.515 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.043 -5.771 1.304 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.389 -3.908 -0.753 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.033 -3.424 0.893 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.848 -4.399 -0.977 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.453 -1.963 -1.474 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.066 -2.475 -2.024 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.893 -1.547 -0.515 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.353 -3.113 0.458 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.727 -2.663 1.496 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.229 -4.367 1.367 1.00 9.85 H new ATOM 904 N SER A 57 -11.025 -6.557 0.514 1.00 8.92 N ATOM 905 CA SER A 57 -12.201 -7.112 1.109 1.00 9.00 C ATOM 906 C SER A 57 -11.798 -8.225 2.013 1.00 9.44 C ATOM 907 O SER A 57 -12.391 -8.352 3.083 1.00 10.91 O ATOM 908 CB SER A 57 -13.136 -7.721 0.051 1.00 10.32 C ATOM 909 OG SER A 57 -14.349 -8.170 0.637 1.00 13.59 O ATOM 0 H SER A 57 -10.959 -6.771 -0.481 1.00 8.92 H new ATOM 0 HA SER A 57 -12.716 -6.310 1.637 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.353 -6.979 -0.717 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.637 -8.555 -0.443 1.00 10.32 H new ATOM 0 HG SER A 57 -14.926 -8.551 -0.057 1.00 13.59 H new ATOM 915 N ASP A 58 -10.803 -9.038 1.614 1.00 9.11 N ATOM 916 CA ASP A 58 -10.272 -10.093 2.420 1.00 7.91 C ATOM 917 C ASP A 58 -9.612 -9.676 3.689 1.00 9.12 C ATOM 918 O ASP A 58 -9.843 -10.245 4.754 1.00 8.61 O ATOM 919 CB ASP A 58 -9.330 -10.905 1.515 1.00 8.41 C ATOM 920 CG ASP A 58 -9.148 -12.353 1.947 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.012 -12.900 2.684 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.246 -13.038 1.396 1.00 10.05 O ATOM 0 H ASP A 58 -10.354 -8.958 0.702 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.107 -10.691 2.786 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.717 -10.887 0.496 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.355 -10.418 1.494 1.00 8.41 H new ATOM 927 N TYR A 59 -8.848 -8.571 3.621 1.00 7.97 N ATOM 928 CA TYR A 59 -8.256 -8.047 4.813 1.00 8.45 C ATOM 929 C TYR A 59 -9.232 -7.259 5.616 1.00 10.98 C ATOM 930 O TYR A 59 -9.099 -7.274 6.839 1.00 12.95 O ATOM 931 CB TYR A 59 -7.189 -6.982 4.505 1.00 7.94 C ATOM 932 CG TYR A 59 -5.987 -7.613 3.889 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.417 -8.710 4.491 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.526 -7.376 2.615 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.429 -9.486 3.931 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.502 -8.076 2.023 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.913 -9.108 2.714 1.00 6.76 C ATOM 938 OH TYR A 59 -2.915 -9.910 2.121 1.00 7.63 O ATOM 0 H TYR A 59 -8.644 -8.052 2.767 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.868 -8.929 5.323 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.600 -6.231 3.830 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.907 -6.465 5.422 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.771 -8.982 5.475 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.998 -6.590 2.044 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.068 -10.370 4.435 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.165 -7.819 1.030 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.592 -9.478 1.303 1.00 7.63 H new ATOM 948 N ASN A 60 -10.233 -6.570 5.039 1.00 12.38 N ATOM 949 CA ASN A 60 -11.242 -5.708 5.572 1.00 13.94 C ATOM 950 C ASN A 60 -10.564 -4.439 5.961 1.00 14.16 C ATOM 951 O ASN A 60 -10.807 -3.966 7.070 1.00 14.26 O ATOM 952 CB ASN A 60 -12.189 -6.263 6.649 1.00 19.23 C ATOM 953 CG ASN A 60 -12.944 -7.405 5.983 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.841 -7.239 5.159 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.531 -8.648 6.350 1.00 24.09 N ATOM 0 H ASN A 60 -10.346 -6.635 4.027 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.975 -5.557 4.780 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.632 -6.615 7.517 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.875 -5.493 7.002 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.968 -9.473 5.939 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.784 -8.755 7.036 1.00 24.09 H new ATOM 962 N ILE A 61 -9.834 -3.827 5.012 1.00 11.08 N ATOM 963 CA ILE A 61 -9.252 -2.521 5.021 1.00 11.78 C ATOM 964 C ILE A 61 -10.163 -1.614 4.269 1.00 13.74 C ATOM 965 O ILE A 61 -10.436 -1.806 3.085 1.00 14.60 O ATOM 966 CB ILE A 61 -7.907 -2.606 4.361 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.893 -3.341 5.254 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.357 -1.189 4.127 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.623 -3.781 4.526 1.00 11.42 C ATOM 0 H ILE A 61 -9.630 -4.308 4.136 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.122 -2.137 6.033 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.037 -3.146 3.423 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.616 -2.690 6.083 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.374 -4.219 5.685 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.380 -1.252 3.648 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.041 -0.635 3.485 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.259 -0.674 5.083 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.961 -4.291 5.226 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.885 -4.459 3.714 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.116 -2.907 4.118 1.00 11.42 H new ATOM 981 N GLN A 62 -10.885 -0.727 4.977 1.00 13.97 N ATOM 982 CA GLN A 62 -12.003 -0.031 4.420 1.00 15.52 C ATOM 983 C GLN A 62 -11.654 1.375 4.070 1.00 13.94 C ATOM 984 O GLN A 62 -10.466 1.677 3.976 1.00 12.15 O ATOM 985 CB GLN A 62 -13.176 -0.146 5.409 1.00 19.53 C ATOM 986 CG GLN A 62 -13.660 -1.556 5.752 1.00 26.38 C ATOM 987 CD GLN A 62 -14.863 -1.393 6.670 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.811 -0.975 7.826 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.075 -1.711 6.141 1.00 32.71 N ATOM 0 H GLN A 62 -10.690 -0.490 5.950 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.304 -0.484 3.475 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.886 0.348 6.337 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.019 0.412 5.001 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.933 -2.102 4.849 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.872 -2.127 6.244 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.138 -2.059 5.184 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.920 -1.601 6.701 1.00 32.71 H new ATOM 998 N LYS A 63 -12.666 2.218 3.801 1.00 11.73 N ATOM 999 CA LYS A 63 -12.523 3.568 3.350 1.00 11.97 C ATOM 1000 C LYS A 63 -11.899 4.400 4.417 1.00 10.41 C ATOM 1001 O LYS A 63 -12.272 4.313 5.586 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.904 4.170 3.038 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.970 5.638 2.614 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.420 6.054 2.355 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.174 5.440 1.174 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.621 5.751 1.156 1.00 25.97 N ATOM 0 H LYS A 63 -13.642 1.941 3.904 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.899 3.562 2.456 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.357 3.573 2.246 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.528 4.050 3.924 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.538 6.268 3.392 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.375 5.790 1.714 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.990 5.835 3.258 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.432 7.136 2.225 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.725 5.794 0.246 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.046 4.358 1.197 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.062 5.301 0.329 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.065 5.389 2.024 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.754 6.781 1.102 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.919 5.258 4.080 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.267 6.106 5.029 1.00 10.94 C ATOM 1022 C GLU A 64 -9.464 5.399 6.066 1.00 9.74 C ATOM 1023 O GLU A 64 -9.416 5.776 7.236 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.125 7.260 5.574 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.385 8.194 4.391 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.308 9.350 4.748 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.525 9.133 4.994 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -11.796 10.497 4.841 1.00 31.72 O ATOM 0 H GLU A 64 -10.572 5.365 3.127 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.516 6.607 4.418 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.062 6.887 5.988 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.607 7.784 6.377 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.436 8.590 4.031 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.824 7.623 3.572 1.00 24.16 H new ATOM 1035 N SER A 65 -8.702 4.338 5.744 1.00 6.85 N ATOM 1036 CA SER A 65 -7.982 3.466 6.619 1.00 6.90 C ATOM 1037 C SER A 65 -6.513 3.683 6.501 1.00 4.72 C ATOM 1038 O SER A 65 -6.045 4.095 5.441 1.00 3.91 O ATOM 1039 CB SER A 65 -8.332 1.995 6.335 1.00 7.28 C ATOM 1040 OG SER A 65 -7.893 1.094 7.342 1.00 10.56 O ATOM 0 H SER A 65 -8.580 4.066 4.769 1.00 6.85 H new ATOM 0 HA SER A 65 -8.280 3.700 7.641 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.413 1.904 6.225 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.889 1.704 5.383 1.00 7.28 H new ATOM 0 HG SER A 65 -8.149 0.180 7.098 1.00 10.56 H new ATOM 1046 N THR A 66 -5.727 3.473 7.572 1.00 4.48 N ATOM 1047 CA THR A 66 -4.342 3.816 7.674 1.00 3.80 C ATOM 1048 C THR A 66 -3.497 2.624 7.386 1.00 4.60 C ATOM 1049 O THR A 66 -3.507 1.700 8.198 1.00 5.33 O ATOM 1050 CB THR A 66 -3.749 4.425 8.910 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.483 5.613 9.165 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.353 4.992 8.600 1.00 3.40 C ATOM 0 H THR A 66 -6.083 3.035 8.422 1.00 4.48 H new ATOM 0 HA THR A 66 -4.335 4.634 6.953 1.00 3.80 H new ATOM 0 HB THR A 66 -3.744 3.676 9.702 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.131 6.048 9.969 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.930 5.432 9.503 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.704 4.190 8.249 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.434 5.757 7.828 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.776 2.550 6.253 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.803 1.548 5.947 1.00 3.85 C ATOM 1062 C LEU A 67 -0.480 2.229 6.034 1.00 3.80 C ATOM 1063 O LEU A 67 -0.347 3.414 5.732 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.927 0.754 4.635 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.339 0.186 4.416 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.251 -0.673 3.143 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.029 -0.516 5.597 1.00 8.12 C ATOM 0 H LEU A 67 -2.880 3.234 5.504 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.961 0.748 6.671 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.666 1.401 3.798 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.207 -0.065 4.641 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.025 1.026 4.308 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.227 -1.109 2.930 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.941 -0.050 2.304 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.523 -1.470 3.292 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.016 -0.862 5.289 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.429 -1.369 5.915 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.133 0.184 6.426 1.00 8.12 H new ATOM 1079 N HIS A 68 0.601 1.474 6.298 1.00 2.94 N ATOM 1080 CA HIS A 68 1.877 2.118 6.301 1.00 4.17 C ATOM 1081 C HIS A 68 2.831 1.555 5.304 1.00 5.32 C ATOM 1082 O HIS A 68 2.881 0.356 5.033 1.00 7.70 O ATOM 1083 CB HIS A 68 2.566 2.030 7.673 1.00 5.57 C ATOM 1084 CG HIS A 68 1.752 2.654 8.767 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.807 2.103 9.609 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.778 3.969 9.114 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.303 3.093 10.393 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.927 4.234 10.168 1.00 16.30 N ATOM 0 H HIS A 68 0.599 0.474 6.499 1.00 2.94 H new ATOM 0 HA HIS A 68 1.649 3.152 6.043 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.753 0.984 7.915 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.537 2.523 7.621 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.533 1.121 9.638 1.00 13.74 H new ATOM 0 HD2 HIS A 68 2.389 4.714 8.625 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.500 2.963 11.104 1.00 14.75 H new ATOM 1096 N LEU A 69 3.538 2.482 4.633 1.00 5.29 N ATOM 1097 CA LEU A 69 4.453 2.160 3.583 1.00 3.97 C ATOM 1098 C LEU A 69 5.837 1.967 4.101 1.00 5.07 C ATOM 1099 O LEU A 69 6.486 2.919 4.532 1.00 4.34 O ATOM 1100 CB LEU A 69 4.320 3.125 2.393 1.00 6.08 C ATOM 1101 CG LEU A 69 5.196 2.781 1.176 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.505 1.629 0.427 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.092 4.046 0.308 1.00 6.87 C ATOM 0 H LEU A 69 3.471 3.481 4.826 1.00 5.29 H new ATOM 0 HA LEU A 69 4.182 1.189 3.169 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.277 3.146 2.077 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.571 4.131 2.730 1.00 6.08 H new ATOM 0 HG LEU A 69 6.220 2.501 1.422 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.098 1.355 -0.446 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.414 0.768 1.089 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.513 1.947 0.107 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.684 3.915 -0.598 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.050 4.218 0.039 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.469 4.903 0.867 1.00 6.87 H new ATOM 1115 N VAL A 70 6.391 0.742 4.109 1.00 4.29 N ATOM 1116 CA VAL A 70 7.690 0.369 4.579 1.00 6.26 C ATOM 1117 C VAL A 70 8.729 0.496 3.519 1.00 9.22 C ATOM 1118 O VAL A 70 8.530 0.272 2.326 1.00 9.36 O ATOM 1119 CB VAL A 70 7.736 -0.947 5.298 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.065 -1.310 5.981 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.632 -1.032 6.364 1.00 8.54 C ATOM 0 H VAL A 70 5.878 -0.064 3.751 1.00 4.29 H new ATOM 0 HA VAL A 70 7.937 1.099 5.350 1.00 6.26 H new ATOM 0 HB VAL A 70 7.595 -1.665 4.490 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.972 -2.282 6.465 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.858 -1.351 5.235 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.308 -0.554 6.728 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.688 -1.996 6.870 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.767 -0.232 7.092 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.657 -0.929 5.887 1.00 8.54 H new ATOM 1131 N LEU A 71 9.979 0.886 3.828 1.00 12.71 N ATOM 1132 CA LEU A 71 10.991 1.116 2.845 1.00 16.06 C ATOM 1133 C LEU A 71 12.003 0.023 2.873 1.00 18.09 C ATOM 1134 O LEU A 71 11.909 -0.901 3.679 1.00 19.26 O ATOM 1135 CB LEU A 71 11.731 2.445 3.073 1.00 17.10 C ATOM 1136 CG LEU A 71 10.870 3.717 2.989 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.520 5.070 3.323 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.305 3.965 1.580 1.00 17.51 C ATOM 0 H LEU A 71 10.293 1.045 4.785 1.00 12.71 H new ATOM 0 HA LEU A 71 10.481 1.150 1.882 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.202 2.412 4.056 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.532 2.523 2.338 1.00 17.10 H new ATOM 0 HG LEU A 71 10.138 3.462 3.756 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.782 5.865 3.216 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.889 5.053 4.348 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.351 5.253 2.641 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.706 4.876 1.583 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.127 4.073 0.872 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.681 3.122 1.285 1.00 17.51 H new