USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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 48 GLN : amide:sc= -2.27 K(o=-7,f=-15!) USER MOD Set 1.2: A 52 ASN : amide:sc= -4.77! C(o=-7!,f=-15!) USER MOD Set 2.1: A 38 GLN : amide:sc= 0.0194! C(o=0.11!,f=-16!) USER MOD Set 2.2: A 42 LYS NZ :NH3+ -132:sc= 0.089 (180deg=-0.417) USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.96 (180deg=-1.61) USER MOD Single : A 39 MET CE :methyl 165:sc= -1.27 (180deg=-1.49) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 160:sc= -5.22! (180deg=-7.17!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 135:sc= 0.205! (180deg=-1.76!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.25 K(o=-2.3,f=-7.1!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -1:sc= -0.847 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -7.273 -6.231 4.250 1.00 1.11 N ATOM 147 CA LYS A 35 -6.216 -6.951 3.553 1.00 0.99 C ATOM 148 C LYS A 35 -5.695 -6.143 2.373 1.00 0.77 C ATOM 149 O LYS A 35 -4.588 -6.374 1.884 1.00 0.72 O ATOM 150 CB LYS A 35 -6.738 -8.305 3.066 1.00 1.27 C ATOM 151 CG LYS A 35 -5.805 -9.007 2.089 1.00 1.65 C ATOM 152 CD LYS A 35 -5.942 -8.466 0.668 1.00 2.10 C ATOM 153 CE LYS A 35 -7.014 -9.206 -0.116 1.00 2.80 C ATOM 154 NZ LYS A 35 -8.372 -8.958 0.425 1.00 3.09 N ATOM 0 HA LYS A 35 -5.394 -7.111 4.251 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -6.901 -8.952 3.928 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.707 -8.160 2.588 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -4.775 -8.887 2.424 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -6.018 -10.076 2.091 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -6.186 -7.404 0.705 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -4.987 -8.555 0.151 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -6.978 -8.896 -1.160 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -6.805 -10.276 -0.094 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -9.083 -9.262 -0.270 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.498 -9.495 1.307 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -8.489 -7.943 0.618 1.00 3.09 H new ATOM 168 N ARG A 36 -6.493 -5.189 1.929 1.00 0.85 N ATOM 169 CA ARG A 36 -6.146 -4.360 0.806 1.00 0.99 C ATOM 170 C ARG A 36 -4.704 -3.901 0.902 1.00 0.92 C ATOM 171 O ARG A 36 -4.032 -3.712 -0.108 1.00 0.97 O ATOM 172 CB ARG A 36 -7.085 -3.171 0.785 1.00 1.30 C ATOM 173 CG ARG A 36 -7.161 -2.503 -0.561 1.00 2.08 C ATOM 174 CD ARG A 36 -6.398 -1.199 -0.624 1.00 1.96 C ATOM 175 NE ARG A 36 -6.718 -0.442 -1.832 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.486 0.644 -1.837 1.00 3.46 C ATOM 177 NH1 ARG A 36 -8.039 1.062 -0.715 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.740 1.289 -2.965 1.00 4.32 N ATOM 0 H ARG A 36 -7.400 -4.973 2.343 1.00 0.85 H new ATOM 0 HA ARG A 36 -6.246 -4.929 -0.118 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -8.082 -3.498 1.079 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.757 -2.443 1.527 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.770 -3.182 -1.319 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -8.206 -2.317 -0.808 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.632 -0.598 0.255 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.328 -1.402 -0.595 1.00 1.96 H new ATOM 0 HE ARG A 36 -6.332 -0.764 -2.719 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -7.877 0.553 0.154 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.628 1.895 -0.716 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -7.345 0.954 -3.844 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -8.331 2.121 -2.955 1.00 4.32 H new ATOM 190 N ARG A 37 -4.239 -3.714 2.120 1.00 0.98 N ATOM 191 CA ARG A 37 -2.868 -3.306 2.346 1.00 1.15 C ATOM 192 C ARG A 37 -1.964 -4.498 2.111 1.00 0.98 C ATOM 193 O ARG A 37 -0.924 -4.401 1.465 1.00 1.10 O ATOM 194 CB ARG A 37 -2.692 -2.789 3.769 1.00 1.43 C ATOM 195 CG ARG A 37 -3.418 -1.488 4.038 1.00 1.65 C ATOM 196 CD ARG A 37 -2.793 -0.352 3.265 1.00 2.38 C ATOM 197 NE ARG A 37 -1.364 -0.247 3.527 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.769 0.849 3.983 1.00 3.44 C ATOM 199 NH1 ARG A 37 -1.478 1.936 4.269 1.00 3.74 N ATOM 200 NH2 ARG A 37 0.540 0.847 4.171 1.00 4.10 N ATOM 0 H ARG A 37 -4.791 -3.838 2.969 1.00 0.98 H new ATOM 0 HA ARG A 37 -2.609 -2.500 1.659 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -3.049 -3.545 4.468 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.629 -2.649 3.967 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -4.467 -1.588 3.760 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -3.391 -1.266 5.105 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -2.958 -0.503 2.198 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -3.282 0.584 3.534 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.784 -1.067 3.349 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -2.490 1.934 4.139 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -1.011 2.772 4.619 1.00 3.74 H new ATOM 0 HH21 ARG A 37 1.083 0.008 3.966 1.00 4.10 H new ATOM 0 HH22 ARG A 37 1.006 1.684 4.521 1.00 4.10 H new ATOM 212 N GLN A 38 -2.384 -5.632 2.633 1.00 0.83 N ATOM 213 CA GLN A 38 -1.640 -6.860 2.487 1.00 0.84 C ATOM 214 C GLN A 38 -1.355 -7.125 1.030 1.00 0.68 C ATOM 215 O GLN A 38 -0.308 -7.677 0.688 1.00 0.73 O ATOM 216 CB GLN A 38 -2.412 -8.034 3.076 1.00 0.91 C ATOM 217 CG GLN A 38 -1.742 -8.648 4.289 1.00 1.48 C ATOM 218 CD GLN A 38 -2.463 -9.881 4.782 1.00 1.79 C ATOM 219 OE1 GLN A 38 -2.998 -10.659 3.990 1.00 2.13 O ATOM 220 NE2 GLN A 38 -2.499 -10.061 6.091 1.00 2.29 N ATOM 0 H GLN A 38 -3.247 -5.726 3.168 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.699 -6.752 3.027 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.412 -7.699 3.353 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.533 -8.800 2.310 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -0.713 -8.907 4.040 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -1.700 -7.910 5.090 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -2.042 -9.392 6.711 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -2.983 -10.869 6.482 1.00 2.29 H new ATOM 228 N MET A 39 -2.277 -6.736 0.161 1.00 0.59 N ATOM 229 CA MET A 39 -2.069 -6.957 -1.251 1.00 0.57 C ATOM 230 C MET A 39 -0.632 -6.611 -1.573 1.00 0.45 C ATOM 231 O MET A 39 0.015 -7.269 -2.381 1.00 0.46 O ATOM 232 CB MET A 39 -3.030 -6.129 -2.093 1.00 0.72 C ATOM 233 CG MET A 39 -4.442 -6.691 -2.096 1.00 0.86 C ATOM 234 SD MET A 39 -5.438 -6.088 -3.471 1.00 1.35 S ATOM 235 CE MET A 39 -4.606 -6.867 -4.853 1.00 2.17 C ATOM 0 H MET A 39 -3.154 -6.277 0.406 1.00 0.59 H new ATOM 0 HA MET A 39 -2.266 -8.002 -1.490 1.00 0.57 H new ATOM 0 HB2 MET A 39 -3.051 -5.107 -1.714 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.660 -6.081 -3.117 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.394 -7.779 -2.139 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.932 -6.431 -1.158 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.243 -6.817 -5.736 1.00 2.17 H new ATOM 0 HE2 MET A 39 -3.668 -6.349 -5.052 1.00 2.17 H new ATOM 0 HE3 MET A 39 -4.401 -7.910 -4.613 1.00 2.17 H new ATOM 245 N LEU A 40 -0.140 -5.581 -0.903 1.00 0.43 N ATOM 246 CA LEU A 40 1.229 -5.146 -1.064 1.00 0.39 C ATOM 247 C LEU A 40 2.168 -6.314 -0.835 1.00 0.32 C ATOM 248 O LEU A 40 2.950 -6.696 -1.703 1.00 0.33 O ATOM 249 CB LEU A 40 1.526 -4.060 -0.063 1.00 0.51 C ATOM 250 CG LEU A 40 0.628 -2.852 -0.197 1.00 0.73 C ATOM 251 CD1 LEU A 40 0.837 -1.944 0.979 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.918 -2.133 -1.502 1.00 0.91 C ATOM 0 H LEU A 40 -0.679 -5.028 -0.236 1.00 0.43 H new ATOM 0 HA LEU A 40 1.371 -4.764 -2.075 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.425 -4.467 0.943 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.563 -3.746 -0.177 1.00 0.51 H new ATOM 0 HG LEU A 40 -0.415 -3.167 -0.211 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.190 -1.072 0.885 1.00 1.45 H new ATOM 0 HD12 LEU A 40 0.595 -2.478 1.898 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.878 -1.622 1.010 1.00 1.45 H new ATOM 0 HD21 LEU A 40 0.267 -1.264 -1.591 1.00 0.91 H new ATOM 0 HD22 LEU A 40 1.959 -1.810 -1.516 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.737 -2.809 -2.338 1.00 0.91 H new ATOM 260 N LEU A 41 2.066 -6.887 0.350 1.00 0.34 N ATOM 261 CA LEU A 41 2.886 -8.021 0.717 1.00 0.37 C ATOM 262 C LEU A 41 2.657 -9.147 -0.263 1.00 0.36 C ATOM 263 O LEU A 41 3.568 -9.890 -0.595 1.00 0.45 O ATOM 264 CB LEU A 41 2.573 -8.473 2.143 1.00 0.46 C ATOM 265 CG LEU A 41 3.488 -7.874 3.206 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.781 -8.665 3.273 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.778 -6.420 2.880 1.00 0.91 C ATOM 0 H LEU A 41 1.419 -6.582 1.077 1.00 0.34 H new ATOM 0 HA LEU A 41 3.935 -7.728 0.682 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.542 -8.209 2.377 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.643 -9.560 2.191 1.00 0.46 H new ATOM 0 HG LEU A 41 2.993 -7.923 4.176 1.00 0.61 H new ATOM 0 HD11 LEU A 41 5.432 -8.234 4.034 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.561 -9.701 3.529 1.00 0.99 H new ATOM 0 HD13 LEU A 41 5.280 -8.629 2.305 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.432 -5.999 3.644 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.267 -6.356 1.908 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.843 -5.860 2.854 1.00 0.91 H new ATOM 275 N LYS A 42 1.430 -9.260 -0.725 1.00 0.40 N ATOM 276 CA LYS A 42 1.083 -10.280 -1.695 1.00 0.48 C ATOM 277 C LYS A 42 1.564 -9.853 -3.075 1.00 0.46 C ATOM 278 O LYS A 42 1.724 -10.670 -3.984 1.00 0.55 O ATOM 279 CB LYS A 42 -0.424 -10.512 -1.690 1.00 0.59 C ATOM 280 CG LYS A 42 -0.905 -11.334 -0.501 1.00 0.75 C ATOM 281 CD LYS A 42 -0.380 -10.781 0.814 1.00 0.98 C ATOM 282 CE LYS A 42 -0.893 -11.576 2.009 1.00 1.27 C ATOM 283 NZ LYS A 42 -2.356 -11.839 1.936 1.00 1.83 N ATOM 0 H LYS A 42 0.655 -8.659 -0.445 1.00 0.40 H new ATOM 0 HA LYS A 42 1.571 -11.218 -1.431 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.933 -9.548 -1.685 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.709 -11.019 -2.612 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.995 -11.344 -0.482 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.579 -12.368 -0.617 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.710 -10.799 0.806 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.681 -9.738 0.915 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.359 -12.525 2.066 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -0.671 -11.030 2.926 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -2.797 -11.601 2.847 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -2.777 -11.255 1.185 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -2.518 -12.844 1.725 1.00 1.83 H new ATOM 297 N TYR A 43 1.801 -8.560 -3.216 1.00 0.40 N ATOM 298 CA TYR A 43 2.257 -7.992 -4.469 1.00 0.42 C ATOM 299 C TYR A 43 3.777 -7.951 -4.524 1.00 0.42 C ATOM 300 O TYR A 43 4.370 -7.953 -5.601 1.00 0.55 O ATOM 301 CB TYR A 43 1.700 -6.578 -4.628 1.00 0.45 C ATOM 302 CG TYR A 43 0.777 -6.411 -5.815 1.00 0.54 C ATOM 303 CD1 TYR A 43 1.278 -6.101 -7.070 1.00 0.77 C ATOM 304 CD2 TYR A 43 -0.598 -6.558 -5.674 1.00 0.71 C ATOM 305 CE1 TYR A 43 0.437 -5.944 -8.156 1.00 0.96 C ATOM 306 CE2 TYR A 43 -1.445 -6.401 -6.755 1.00 0.86 C ATOM 307 CZ TYR A 43 -0.921 -6.095 -7.993 1.00 0.93 C ATOM 308 OH TYR A 43 -1.760 -5.932 -9.072 1.00 1.17 O ATOM 0 H TYR A 43 1.683 -7.878 -2.467 1.00 0.40 H new ATOM 0 HA TYR A 43 1.898 -8.622 -5.283 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.161 -6.307 -3.720 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.531 -5.880 -4.726 1.00 0.45 H new ATOM 0 HD1 TYR A 43 2.343 -5.980 -7.201 1.00 0.77 H new ATOM 0 HD2 TYR A 43 -1.011 -6.798 -4.705 1.00 0.71 H new ATOM 0 HE1 TYR A 43 0.844 -5.704 -9.127 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -2.511 -6.517 -6.631 1.00 0.86 H new ATOM 0 HH TYR A 43 -2.688 -6.073 -8.789 1.00 1.17 H new ATOM 318 N MET A 44 4.400 -7.916 -3.357 1.00 0.34 N ATOM 319 CA MET A 44 5.851 -7.847 -3.269 1.00 0.40 C ATOM 320 C MET A 44 6.424 -9.087 -2.605 1.00 0.39 C ATOM 321 O MET A 44 7.472 -9.596 -3.002 1.00 0.52 O ATOM 322 CB MET A 44 6.259 -6.616 -2.468 1.00 0.42 C ATOM 323 CG MET A 44 5.918 -6.732 -0.993 1.00 0.44 C ATOM 324 SD MET A 44 5.972 -5.148 -0.142 1.00 0.96 S ATOM 325 CE MET A 44 4.896 -4.171 -1.188 1.00 1.37 C ATOM 0 H MET A 44 3.923 -7.934 -2.456 1.00 0.34 H new ATOM 0 HA MET A 44 6.247 -7.784 -4.283 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.332 -6.457 -2.576 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.763 -5.738 -2.883 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.922 -7.163 -0.887 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.616 -7.420 -0.516 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.540 -3.302 -0.634 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.447 -3.839 -2.068 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.045 -4.776 -1.500 1.00 1.37 H new ATOM 335 N GLY A 45 5.738 -9.559 -1.583 1.00 0.32 N ATOM 336 CA GLY A 45 6.194 -10.726 -0.869 1.00 0.40 C ATOM 337 C GLY A 45 7.318 -10.383 0.075 1.00 0.37 C ATOM 338 O GLY A 45 8.332 -11.082 0.133 1.00 0.51 O ATOM 0 H GLY A 45 4.870 -9.153 -1.233 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.365 -11.160 -0.309 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.530 -11.482 -1.579 1.00 0.40 H new ATOM 342 N GLY A 46 7.137 -9.300 0.819 1.00 0.32 N ATOM 343 CA GLY A 46 8.151 -8.867 1.749 1.00 0.40 C ATOM 344 C GLY A 46 7.853 -7.489 2.304 1.00 0.32 C ATOM 345 O GLY A 46 8.136 -6.475 1.665 1.00 0.30 O ATOM 0 H GLY A 46 6.302 -8.715 0.792 1.00 0.32 H new ATOM 0 HA2 GLY A 46 8.221 -9.582 2.569 1.00 0.40 H new ATOM 0 HA3 GLY A 46 9.121 -8.857 1.251 1.00 0.40 H new ATOM 349 N LEU A 47 7.282 -7.448 3.496 1.00 0.33 N ATOM 350 CA LEU A 47 6.935 -6.183 4.124 1.00 0.32 C ATOM 351 C LEU A 47 8.048 -5.175 3.913 1.00 0.29 C ATOM 352 O LEU A 47 7.806 -4.018 3.574 1.00 0.30 O ATOM 353 CB LEU A 47 6.679 -6.374 5.619 1.00 0.43 C ATOM 354 CG LEU A 47 5.600 -5.468 6.212 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.754 -5.381 7.720 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.664 -4.085 5.588 1.00 1.21 C ATOM 0 H LEU A 47 7.049 -8.274 4.048 1.00 0.33 H new ATOM 0 HA LEU A 47 6.021 -5.809 3.662 1.00 0.32 H new ATOM 0 HB2 LEU A 47 6.397 -7.412 5.794 1.00 0.43 H new ATOM 0 HB3 LEU A 47 7.612 -6.202 6.157 1.00 0.43 H new ATOM 0 HG LEU A 47 4.624 -5.899 5.989 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.979 -4.732 8.128 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.659 -6.377 8.153 1.00 1.30 H new ATOM 0 HD13 LEU A 47 6.735 -4.971 7.963 1.00 1.30 H new ATOM 0 HD21 LEU A 47 4.889 -3.454 6.022 1.00 1.21 H new ATOM 0 HD22 LEU A 47 6.642 -3.644 5.781 1.00 1.21 H new ATOM 0 HD23 LEU A 47 5.508 -4.164 4.512 1.00 1.21 H new ATOM 364 N GLN A 48 9.271 -5.623 4.107 1.00 0.36 N ATOM 365 CA GLN A 48 10.420 -4.761 3.926 1.00 0.41 C ATOM 366 C GLN A 48 10.341 -4.109 2.558 1.00 0.36 C ATOM 367 O GLN A 48 10.484 -2.893 2.418 1.00 0.38 O ATOM 368 CB GLN A 48 11.718 -5.561 4.044 1.00 0.57 C ATOM 369 CG GLN A 48 12.955 -4.691 4.186 1.00 0.76 C ATOM 370 CD GLN A 48 12.749 -3.565 5.177 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.002 -3.705 6.148 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.387 -2.435 4.929 1.00 2.02 N ATOM 0 H GLN A 48 9.495 -6.577 4.389 1.00 0.36 H new ATOM 0 HA GLN A 48 10.417 -3.996 4.703 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.649 -6.225 4.906 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.827 -6.193 3.163 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.796 -5.306 4.507 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.218 -4.274 3.214 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.996 -2.361 4.114 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.271 -1.636 5.552 1.00 2.02 H new ATOM 380 N GLY A 49 10.090 -4.930 1.551 1.00 0.44 N ATOM 381 CA GLY A 49 9.982 -4.427 0.204 1.00 0.51 C ATOM 382 C GLY A 49 8.941 -3.341 0.123 1.00 0.45 C ATOM 383 O GLY A 49 8.996 -2.465 -0.744 1.00 0.55 O ATOM 0 H GLY A 49 9.959 -5.937 1.645 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.946 -4.038 -0.123 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.720 -5.240 -0.473 1.00 0.51 H new ATOM 387 N LEU A 50 7.986 -3.409 1.034 1.00 0.37 N ATOM 388 CA LEU A 50 6.920 -2.430 1.107 1.00 0.43 C ATOM 389 C LEU A 50 7.420 -1.181 1.808 1.00 0.40 C ATOM 390 O LEU A 50 7.316 -0.076 1.287 1.00 0.56 O ATOM 391 CB LEU A 50 5.722 -3.006 1.859 1.00 0.46 C ATOM 392 CG LEU A 50 4.920 -1.989 2.663 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.312 -0.939 1.747 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.841 -2.688 3.475 1.00 0.59 C ATOM 0 H LEU A 50 7.929 -4.142 1.741 1.00 0.37 H new ATOM 0 HA LEU A 50 6.606 -2.173 0.095 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.057 -3.486 1.141 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.076 -3.784 2.535 1.00 0.46 H new ATOM 0 HG LEU A 50 5.596 -1.484 3.353 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.744 -0.223 2.341 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.107 -0.418 1.213 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.649 -1.422 1.029 1.00 0.70 H new ATOM 0 HD21 LEU A 50 3.277 -1.949 4.044 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.167 -3.220 2.803 1.00 0.59 H new ATOM 0 HD23 LEU A 50 4.304 -3.397 4.161 1.00 0.59 H new ATOM 402 N ARG A 51 7.992 -1.377 2.979 1.00 0.31 N ATOM 403 CA ARG A 51 8.521 -0.278 3.770 1.00 0.40 C ATOM 404 C ARG A 51 9.579 0.462 2.983 1.00 0.42 C ATOM 405 O ARG A 51 9.826 1.647 3.195 1.00 0.61 O ATOM 406 CB ARG A 51 9.119 -0.813 5.058 1.00 0.46 C ATOM 407 CG ARG A 51 8.326 -1.960 5.631 1.00 0.70 C ATOM 408 CD ARG A 51 8.573 -2.111 7.114 1.00 0.88 C ATOM 409 NE ARG A 51 9.887 -2.690 7.383 1.00 1.60 N ATOM 410 CZ ARG A 51 10.195 -3.342 8.501 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.293 -3.469 9.461 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.399 -3.873 8.648 1.00 3.08 N ATOM 0 H ARG A 51 8.104 -2.295 3.409 1.00 0.31 H new ATOM 0 HA ARG A 51 7.710 0.410 4.010 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.142 -1.140 4.871 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.171 -0.009 5.792 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.263 -1.796 5.452 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.596 -2.884 5.119 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.498 -1.137 7.597 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.800 -2.743 7.550 1.00 0.88 H new ATOM 0 HE ARG A 51 10.611 -2.588 6.672 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.363 -3.067 9.343 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.528 -3.969 10.319 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.091 -3.782 7.904 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.635 -4.373 9.505 1.00 3.08 H new ATOM 424 N ASN A 52 10.219 -0.267 2.095 1.00 0.40 N ATOM 425 CA ASN A 52 11.261 0.291 1.249 1.00 0.51 C ATOM 426 C ASN A 52 10.657 0.765 -0.057 1.00 0.47 C ATOM 427 O ASN A 52 11.317 1.418 -0.869 1.00 0.65 O ATOM 428 CB ASN A 52 12.347 -0.750 0.977 1.00 0.68 C ATOM 429 CG ASN A 52 13.077 -1.170 2.236 1.00 1.02 C ATOM 430 OD1 ASN A 52 13.545 -2.307 2.351 1.00 1.76 O ATOM 431 ND2 ASN A 52 13.182 -0.259 3.194 1.00 1.39 N ATOM 0 H ASN A 52 10.036 -1.258 1.936 1.00 0.40 H new ATOM 0 HA ASN A 52 11.717 1.137 1.764 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.897 -1.627 0.512 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.064 -0.344 0.263 1.00 0.68 H new ATOM 0 HD21 ASN A 52 13.663 -0.487 4.064 1.00 1.39 H new ATOM 0 HD22 ASN A 52 12.782 0.670 3.061 1.00 1.39 H new ATOM 437 N ALA A 53 9.397 0.429 -0.247 1.00 0.39 N ATOM 438 CA ALA A 53 8.667 0.811 -1.433 1.00 0.35 C ATOM 439 C ALA A 53 7.888 2.083 -1.181 1.00 0.32 C ATOM 440 O ALA A 53 6.977 2.106 -0.362 1.00 0.50 O ATOM 441 CB ALA A 53 7.710 -0.297 -1.833 1.00 0.38 C ATOM 0 H ALA A 53 8.852 -0.118 0.420 1.00 0.39 H new ATOM 0 HA ALA A 53 9.380 0.982 -2.240 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.164 -0.000 -2.728 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.273 -1.208 -2.037 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.005 -0.480 -1.022 1.00 0.38 H new ATOM 447 N SER A 54 8.245 3.149 -1.859 1.00 0.27 N ATOM 448 CA SER A 54 7.527 4.376 -1.690 1.00 0.28 C ATOM 449 C SER A 54 6.407 4.385 -2.704 1.00 0.22 C ATOM 450 O SER A 54 6.168 3.375 -3.373 1.00 0.26 O ATOM 451 CB SER A 54 8.460 5.570 -1.878 1.00 0.38 C ATOM 452 OG SER A 54 9.561 5.488 -0.986 1.00 0.86 O ATOM 0 H SER A 54 9.019 3.186 -2.523 1.00 0.27 H new ATOM 0 HA SER A 54 7.117 4.452 -0.683 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.820 5.599 -2.907 1.00 0.38 H new ATOM 0 HB3 SER A 54 7.913 6.497 -1.705 1.00 0.38 H new ATOM 0 HG SER A 54 10.149 6.260 -1.121 1.00 0.86 H new ATOM 458 N VAL A 55 5.753 5.502 -2.853 1.00 0.23 N ATOM 459 CA VAL A 55 4.661 5.599 -3.787 1.00 0.23 C ATOM 460 C VAL A 55 5.049 4.947 -5.101 1.00 0.24 C ATOM 461 O VAL A 55 4.248 4.281 -5.753 1.00 0.28 O ATOM 462 CB VAL A 55 4.307 7.060 -4.028 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.809 7.254 -5.440 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.282 7.523 -3.016 1.00 0.35 C ATOM 0 H VAL A 55 5.955 6.360 -2.340 1.00 0.23 H new ATOM 0 HA VAL A 55 3.794 5.086 -3.370 1.00 0.23 H new ATOM 0 HB VAL A 55 5.203 7.667 -3.903 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.560 8.303 -5.597 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.586 6.956 -6.144 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.921 6.643 -5.600 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.037 8.569 -3.199 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.380 6.918 -3.108 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.689 7.416 -2.011 1.00 0.35 H new ATOM 470 N GLU A 56 6.294 5.145 -5.473 1.00 0.28 N ATOM 471 CA GLU A 56 6.824 4.599 -6.705 1.00 0.36 C ATOM 472 C GLU A 56 6.562 3.103 -6.814 1.00 0.35 C ATOM 473 O GLU A 56 6.061 2.622 -7.830 1.00 0.46 O ATOM 474 CB GLU A 56 8.321 4.873 -6.794 1.00 0.43 C ATOM 475 CG GLU A 56 9.063 4.768 -5.472 1.00 0.55 C ATOM 476 CD GLU A 56 10.545 5.039 -5.633 1.00 1.07 C ATOM 477 OE1 GLU A 56 11.271 4.145 -6.115 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.994 6.148 -5.271 1.00 1.90 O ATOM 0 H GLU A 56 6.967 5.688 -4.932 1.00 0.28 H new ATOM 0 HA GLU A 56 6.313 5.089 -7.534 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.764 4.172 -7.501 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.470 5.873 -7.201 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.639 5.477 -4.761 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.919 3.772 -5.053 1.00 0.55 H new ATOM 485 N GLU A 57 6.892 2.369 -5.768 1.00 0.29 N ATOM 486 CA GLU A 57 6.707 0.933 -5.769 1.00 0.34 C ATOM 487 C GLU A 57 5.313 0.565 -5.322 1.00 0.30 C ATOM 488 O GLU A 57 4.631 -0.247 -5.946 1.00 0.36 O ATOM 489 CB GLU A 57 7.699 0.286 -4.820 1.00 0.39 C ATOM 490 CG GLU A 57 8.792 -0.514 -5.500 1.00 0.71 C ATOM 491 CD GLU A 57 8.512 -0.754 -6.971 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.718 0.178 -7.779 1.00 1.59 O ATOM 493 OE2 GLU A 57 8.082 -1.872 -7.329 1.00 1.54 O ATOM 0 H GLU A 57 7.290 2.745 -4.907 1.00 0.29 H new ATOM 0 HA GLU A 57 6.864 0.578 -6.787 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.161 1.064 -4.212 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.156 -0.370 -4.140 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.741 0.013 -5.396 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.903 -1.473 -4.994 1.00 0.71 H new ATOM 500 N ILE A 58 4.898 1.164 -4.228 1.00 0.24 N ATOM 501 CA ILE A 58 3.603 0.900 -3.670 1.00 0.24 C ATOM 502 C ILE A 58 2.525 1.112 -4.716 1.00 0.27 C ATOM 503 O ILE A 58 1.482 0.470 -4.694 1.00 0.36 O ATOM 504 CB ILE A 58 3.350 1.807 -2.465 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.254 1.399 -1.305 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.902 1.733 -2.058 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.309 2.414 -0.191 1.00 0.30 C ATOM 0 H ILE A 58 5.451 1.844 -3.706 1.00 0.24 H new ATOM 0 HA ILE A 58 3.573 -0.139 -3.341 1.00 0.24 H new ATOM 0 HB ILE A 58 3.581 2.836 -2.739 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.905 0.449 -0.901 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.263 1.233 -1.683 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.732 2.382 -1.199 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.274 2.057 -2.888 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.651 0.706 -1.792 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.971 2.054 0.597 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.687 3.360 -0.579 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.309 2.563 0.215 1.00 0.30 H new ATOM 514 N ALA A 59 2.792 2.009 -5.641 1.00 0.24 N ATOM 515 CA ALA A 59 1.849 2.306 -6.704 1.00 0.28 C ATOM 516 C ALA A 59 1.844 1.200 -7.754 1.00 0.34 C ATOM 517 O ALA A 59 1.621 1.458 -8.944 1.00 0.43 O ATOM 518 CB ALA A 59 2.185 3.643 -7.342 1.00 0.29 C ATOM 0 H ALA A 59 3.657 2.548 -5.680 1.00 0.24 H new ATOM 0 HA ALA A 59 0.850 2.363 -6.271 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.471 3.856 -8.138 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.133 4.429 -6.589 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.192 3.605 -7.758 1.00 0.29 H new ATOM 524 N LYS A 60 2.082 -0.028 -7.318 1.00 0.34 N ATOM 525 CA LYS A 60 2.101 -1.166 -8.223 1.00 0.42 C ATOM 526 C LYS A 60 0.986 -2.123 -7.860 1.00 0.42 C ATOM 527 O LYS A 60 0.966 -3.275 -8.289 1.00 0.51 O ATOM 528 CB LYS A 60 3.444 -1.898 -8.158 1.00 0.49 C ATOM 529 CG LYS A 60 4.414 -1.508 -9.259 1.00 0.61 C ATOM 530 CD LYS A 60 4.895 -0.077 -9.107 1.00 0.60 C ATOM 531 CE LYS A 60 6.159 0.160 -9.917 1.00 0.75 C ATOM 532 NZ LYS A 60 6.716 1.522 -9.712 1.00 1.10 N ATOM 0 H LYS A 60 2.265 -0.261 -6.342 1.00 0.34 H new ATOM 0 HA LYS A 60 1.958 -0.798 -9.239 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.908 -1.699 -7.192 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.264 -2.972 -8.210 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.270 -2.182 -9.245 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.930 -1.628 -10.228 1.00 0.61 H new ATOM 0 HD2 LYS A 60 4.114 0.610 -9.434 1.00 0.60 H new ATOM 0 HD3 LYS A 60 5.087 0.137 -8.055 1.00 0.60 H new ATOM 0 HE2 LYS A 60 6.909 -0.582 -9.641 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.942 0.015 -10.975 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.745 1.459 -9.575 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.513 2.109 -10.546 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.281 1.952 -8.871 1.00 1.10 H new ATOM 546 N VAL A 61 0.043 -1.631 -7.086 1.00 0.39 N ATOM 547 CA VAL A 61 -1.060 -2.447 -6.635 1.00 0.43 C ATOM 548 C VAL A 61 -2.364 -1.905 -7.213 1.00 0.50 C ATOM 549 O VAL A 61 -2.334 -1.008 -8.054 1.00 0.58 O ATOM 550 CB VAL A 61 -1.090 -2.452 -5.088 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.770 -3.836 -4.530 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.100 -1.444 -4.547 1.00 0.35 C ATOM 0 H VAL A 61 0.019 -0.666 -6.756 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.937 -3.473 -6.981 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.098 -2.181 -4.773 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.799 -3.805 -3.441 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.506 -4.554 -4.893 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.224 -4.139 -4.858 1.00 0.54 H new ATOM 0 HG21 VAL A 61 -0.128 -1.455 -3.457 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.903 -1.701 -4.886 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.361 -0.449 -4.907 1.00 0.35 H new ATOM 558 N PRO A 62 -3.505 -2.495 -6.835 1.00 0.56 N ATOM 559 CA PRO A 62 -4.837 -2.059 -7.275 1.00 0.66 C ATOM 560 C PRO A 62 -4.985 -0.537 -7.167 1.00 0.71 C ATOM 561 O PRO A 62 -4.024 0.195 -7.401 1.00 1.49 O ATOM 562 CB PRO A 62 -5.787 -2.798 -6.297 1.00 0.75 C ATOM 563 CG PRO A 62 -4.905 -3.497 -5.315 1.00 0.72 C ATOM 564 CD PRO A 62 -3.587 -3.672 -5.985 1.00 0.62 C ATOM 0 HA PRO A 62 -5.043 -2.288 -8.320 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.452 -2.096 -5.794 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.419 -3.509 -6.829 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.802 -2.912 -4.401 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.327 -4.461 -5.031 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.769 -3.711 -5.266 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.546 -4.594 -6.564 1.00 0.62 H new ATOM 572 N GLY A 63 -6.177 -0.042 -6.852 1.00 0.68 N ATOM 573 CA GLY A 63 -6.349 1.391 -6.696 1.00 0.65 C ATOM 574 C GLY A 63 -5.097 2.037 -6.134 1.00 0.48 C ATOM 575 O GLY A 63 -4.858 3.232 -6.322 1.00 0.52 O ATOM 0 H GLY A 63 -7.018 -0.599 -6.703 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.590 1.838 -7.661 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.192 1.589 -6.034 1.00 0.65 H new ATOM 579 N ILE A 64 -4.307 1.237 -5.429 1.00 0.39 N ATOM 580 CA ILE A 64 -3.062 1.690 -4.856 1.00 0.30 C ATOM 581 C ILE A 64 -2.145 2.227 -5.938 1.00 0.39 C ATOM 582 O ILE A 64 -1.280 1.522 -6.456 1.00 0.41 O ATOM 583 CB ILE A 64 -2.343 0.548 -4.130 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.341 -0.257 -3.299 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.227 1.101 -3.266 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.706 -1.217 -2.315 1.00 0.42 C ATOM 0 H ILE A 64 -4.518 0.257 -5.243 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.299 2.480 -4.143 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.899 -0.122 -4.866 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.981 0.435 -2.751 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.985 -0.821 -3.974 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.723 0.281 -2.755 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.511 1.633 -3.893 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.644 1.787 -2.529 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.486 -1.746 -1.768 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -2.089 -1.936 -2.854 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.085 -0.661 -1.613 1.00 0.42 H new ATOM 593 N SER A 65 -2.352 3.473 -6.277 1.00 0.58 N ATOM 594 CA SER A 65 -1.558 4.135 -7.282 1.00 0.80 C ATOM 595 C SER A 65 -0.874 5.337 -6.665 1.00 0.98 C ATOM 596 O SER A 65 0.347 5.402 -6.587 1.00 1.90 O ATOM 597 CB SER A 65 -2.454 4.562 -8.431 1.00 0.75 C ATOM 598 OG SER A 65 -2.383 3.645 -9.513 1.00 1.17 O ATOM 0 H SER A 65 -3.077 4.059 -5.864 1.00 0.58 H new ATOM 0 HA SER A 65 -0.797 3.455 -7.666 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.484 4.637 -8.083 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.161 5.554 -8.773 1.00 0.75 H new ATOM 0 HG SER A 65 -2.972 3.946 -10.236 1.00 1.17 H new ATOM 604 N GLN A 66 -1.676 6.278 -6.215 1.00 0.76 N ATOM 605 CA GLN A 66 -1.162 7.468 -5.577 1.00 0.75 C ATOM 606 C GLN A 66 -1.843 7.651 -4.236 1.00 0.61 C ATOM 607 O GLN A 66 -1.193 7.716 -3.200 1.00 0.69 O ATOM 608 CB GLN A 66 -1.387 8.703 -6.445 1.00 0.79 C ATOM 609 CG GLN A 66 -0.599 9.911 -5.979 1.00 1.07 C ATOM 610 CD GLN A 66 0.871 9.591 -5.787 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.428 8.741 -6.484 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.509 10.262 -4.846 1.00 1.26 N ATOM 0 H GLN A 66 -2.693 6.240 -6.281 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.088 7.348 -5.436 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.111 8.472 -7.474 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.449 8.949 -6.448 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.703 10.715 -6.708 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.016 10.276 -5.040 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.012 10.958 -4.290 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.499 10.084 -4.675 1.00 1.26 H new ATOM 620 N GLY A 67 -3.162 7.691 -4.262 1.00 0.48 N ATOM 621 CA GLY A 67 -3.907 7.861 -3.032 1.00 0.48 C ATOM 622 C GLY A 67 -3.489 6.841 -1.996 1.00 0.41 C ATOM 623 O GLY A 67 -2.978 7.186 -0.931 1.00 0.55 O ATOM 0 H GLY A 67 -3.730 7.610 -5.105 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.747 8.866 -2.642 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.974 7.763 -3.233 1.00 0.48 H new ATOM 627 N LEU A 68 -3.682 5.578 -2.327 1.00 0.27 N ATOM 628 CA LEU A 68 -3.318 4.491 -1.441 1.00 0.24 C ATOM 629 C LEU A 68 -1.815 4.402 -1.346 1.00 0.19 C ATOM 630 O LEU A 68 -1.259 4.220 -0.270 1.00 0.19 O ATOM 631 CB LEU A 68 -3.885 3.169 -1.964 1.00 0.27 C ATOM 632 CG LEU A 68 -4.462 2.238 -0.898 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.468 2.016 0.219 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.765 2.799 -0.358 1.00 0.42 C ATOM 0 H LEU A 68 -4.093 5.279 -3.212 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.734 4.683 -0.452 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.666 3.390 -2.691 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.095 2.639 -2.496 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.667 1.272 -1.359 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.902 1.350 0.965 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.561 1.566 -0.185 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.223 2.971 0.684 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.165 2.126 0.400 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.584 3.778 0.085 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.484 2.897 -1.171 1.00 0.42 H new ATOM 642 N ALA A 69 -1.157 4.539 -2.482 1.00 0.19 N ATOM 643 CA ALA A 69 0.287 4.470 -2.513 1.00 0.18 C ATOM 644 C ALA A 69 0.853 5.331 -1.404 1.00 0.15 C ATOM 645 O ALA A 69 1.589 4.855 -0.546 1.00 0.20 O ATOM 646 CB ALA A 69 0.833 4.899 -3.867 1.00 0.24 C ATOM 0 H ALA A 69 -1.598 4.698 -3.388 1.00 0.19 H new ATOM 0 HA ALA A 69 0.593 3.436 -2.357 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.921 4.836 -3.857 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.438 4.243 -4.643 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.531 5.926 -4.072 1.00 0.24 H new ATOM 652 N GLU A 70 0.494 6.601 -1.425 1.00 0.18 N ATOM 653 CA GLU A 70 0.944 7.528 -0.405 1.00 0.21 C ATOM 654 C GLU A 70 0.500 7.023 0.956 1.00 0.21 C ATOM 655 O GLU A 70 1.295 6.904 1.886 1.00 0.25 O ATOM 656 CB GLU A 70 0.361 8.915 -0.656 1.00 0.28 C ATOM 657 CG GLU A 70 0.774 9.513 -1.979 1.00 0.39 C ATOM 658 CD GLU A 70 0.563 11.007 -2.029 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.482 11.480 -1.530 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.426 11.722 -2.578 1.00 1.10 O ATOM 0 H GLU A 70 -0.108 7.014 -2.137 1.00 0.18 H new ATOM 0 HA GLU A 70 2.031 7.597 -0.436 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.727 8.855 -0.617 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.672 9.582 0.148 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.825 9.291 -2.162 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.205 9.042 -2.780 1.00 0.39 H new ATOM 667 N LYS A 71 -0.782 6.705 1.045 1.00 0.23 N ATOM 668 CA LYS A 71 -1.364 6.208 2.269 1.00 0.28 C ATOM 669 C LYS A 71 -0.504 5.099 2.841 1.00 0.30 C ATOM 670 O LYS A 71 -0.312 4.996 4.050 1.00 0.41 O ATOM 671 CB LYS A 71 -2.767 5.688 1.983 1.00 0.32 C ATOM 672 CG LYS A 71 -3.817 6.780 1.874 1.00 0.52 C ATOM 673 CD LYS A 71 -3.193 8.155 1.689 1.00 0.42 C ATOM 674 CE LYS A 71 -4.186 9.137 1.097 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.650 10.518 1.093 1.00 1.08 N ATOM 0 H LYS A 71 -1.441 6.786 0.271 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.419 7.016 2.999 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.751 5.119 1.053 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.056 4.997 2.775 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.477 6.566 1.034 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.434 6.780 2.772 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.839 8.528 2.650 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.323 8.077 1.037 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.431 8.838 0.078 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.113 9.107 1.669 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.355 11.163 0.682 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.440 10.812 2.068 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -2.779 10.551 0.526 1.00 1.08 H new ATOM 689 N ILE A 72 0.016 4.274 1.954 1.00 0.23 N ATOM 690 CA ILE A 72 0.863 3.168 2.348 1.00 0.25 C ATOM 691 C ILE A 72 2.246 3.679 2.684 1.00 0.24 C ATOM 692 O ILE A 72 2.841 3.309 3.700 1.00 0.29 O ATOM 693 CB ILE A 72 0.964 2.131 1.223 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.421 1.634 0.850 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.840 0.963 1.632 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.427 0.748 -0.367 1.00 0.34 C ATOM 0 H ILE A 72 -0.135 4.351 0.948 1.00 0.23 H new ATOM 0 HA ILE A 72 0.421 2.692 3.224 1.00 0.25 H new ATOM 0 HB ILE A 72 1.421 2.612 0.358 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.842 1.085 1.693 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.071 2.490 0.671 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.893 0.244 0.814 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.842 1.323 1.864 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.415 0.481 2.512 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.447 0.428 -0.579 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.035 1.300 -1.221 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.197 -0.127 -0.183 1.00 0.34 H new ATOM 703 N PHE A 73 2.737 4.553 1.832 1.00 0.22 N ATOM 704 CA PHE A 73 4.048 5.146 2.004 1.00 0.25 C ATOM 705 C PHE A 73 4.186 5.709 3.410 1.00 0.31 C ATOM 706 O PHE A 73 5.133 5.401 4.134 1.00 0.41 O ATOM 707 CB PHE A 73 4.239 6.249 0.962 1.00 0.28 C ATOM 708 CG PHE A 73 5.358 7.205 1.262 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.148 8.309 2.071 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.618 7.008 0.722 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.171 9.198 2.337 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.644 7.893 0.985 1.00 0.66 C ATOM 713 CZ PHE A 73 7.423 8.988 1.793 1.00 0.64 C ATOM 0 H PHE A 73 2.240 4.873 1.001 1.00 0.22 H new ATOM 0 HA PHE A 73 4.816 4.385 1.865 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.424 5.787 -0.008 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.310 6.813 0.875 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.171 8.477 2.500 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.800 6.153 0.088 1.00 0.54 H new ATOM 0 HE1 PHE A 73 5.992 10.055 2.969 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.622 7.727 0.557 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.226 9.679 2.000 1.00 0.64 H new ATOM 723 N TRP A 74 3.221 6.517 3.800 1.00 0.34 N ATOM 724 CA TRP A 74 3.227 7.131 5.115 1.00 0.45 C ATOM 725 C TRP A 74 3.037 6.093 6.218 1.00 0.48 C ATOM 726 O TRP A 74 3.280 6.375 7.391 1.00 0.64 O ATOM 727 CB TRP A 74 2.120 8.177 5.208 1.00 0.59 C ATOM 728 CG TRP A 74 2.215 9.254 4.165 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.393 9.438 3.084 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.186 10.306 4.115 1.00 0.88 C ATOM 731 NE1 TRP A 74 1.803 10.537 2.366 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.900 11.084 2.978 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.274 10.662 4.915 1.00 1.09 C ATOM 734 CZ2 TRP A 74 3.660 12.199 2.631 1.00 1.31 C ATOM 735 CZ3 TRP A 74 5.026 11.768 4.570 1.00 1.42 C ATOM 736 CH2 TRP A 74 4.716 12.526 3.437 1.00 1.50 C ATOM 0 H TRP A 74 2.418 6.766 3.222 1.00 0.34 H new ATOM 0 HA TRP A 74 4.198 7.606 5.254 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.154 7.680 5.117 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.149 8.637 6.196 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.549 8.813 2.833 1.00 0.90 H new ATOM 0 HE1 TRP A 74 1.362 10.888 1.516 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.524 10.081 5.791 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 3.423 12.785 1.755 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.867 12.052 5.185 1.00 1.42 H new ATOM 0 HH2 TRP A 74 5.322 13.386 3.193 1.00 1.50 H new ATOM 747 N SER A 75 2.608 4.898 5.849 1.00 0.52 N ATOM 748 CA SER A 75 2.351 3.852 6.831 1.00 0.67 C ATOM 749 C SER A 75 3.631 3.287 7.442 1.00 0.76 C ATOM 750 O SER A 75 3.978 3.600 8.584 1.00 1.22 O ATOM 751 CB SER A 75 1.547 2.721 6.199 1.00 0.84 C ATOM 752 OG SER A 75 0.560 3.227 5.316 1.00 1.00 O ATOM 0 H SER A 75 2.430 4.626 4.882 1.00 0.52 H new ATOM 0 HA SER A 75 1.780 4.314 7.637 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.217 2.054 5.657 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.071 2.129 6.980 1.00 0.84 H new ATOM 0 HG SER A 75 0.598 4.206 5.310 1.00 1.00 H new ATOM 758 N LEU A 76 4.345 2.473 6.677 1.00 0.64 N ATOM 759 CA LEU A 76 5.549 1.835 7.189 1.00 0.84 C ATOM 760 C LEU A 76 6.602 2.867 7.557 1.00 1.07 C ATOM 761 O LEU A 76 6.881 3.088 8.737 1.00 1.45 O ATOM 762 CB LEU A 76 6.137 0.806 6.205 1.00 0.92 C ATOM 763 CG LEU A 76 5.567 0.791 4.785 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.077 0.452 4.781 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.849 2.116 4.097 1.00 1.31 C ATOM 0 H LEU A 76 4.115 2.241 5.711 1.00 0.64 H new ATOM 0 HA LEU A 76 5.252 1.295 8.088 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.211 0.980 6.136 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.002 -0.187 6.634 1.00 0.92 H new ATOM 0 HG LEU A 76 6.065 0.003 4.221 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.707 0.451 3.756 1.00 1.19 H new ATOM 0 HD12 LEU A 76 3.927 -0.533 5.222 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.533 1.197 5.362 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.440 2.096 3.087 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.384 2.925 4.661 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.926 2.279 4.049 1.00 1.31 H new