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 38 GLN : amide:sc= -9.36! C(o=-9.7!,f=-30!) USER MOD Set 1.2: A 42 LYS NZ :NH3+ 162:sc= -0.305! (180deg=-0.901) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 162:sc= -3.04! (180deg=-4.24!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 153:sc= -3.65 (180deg=-6.45!) USER MOD Single : A 48 GLN : amide:sc= -0.0276 K(o=-0.028,f=-6.5!) USER MOD Single : A 52 ASN : amide:sc= -3.21! K(o=-3.2!,f=-0.79) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 136:sc= 0.601 (180deg=-0.58) USER MOD Single : A 65 SER OG : rot 1:sc= 1.06 USER MOD Single : A 66 GLN : amide:sc= -3.45! C(o=-3.4!,f=-5.7!) USER MOD Single : A 71 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.116) USER MOD Single : A 75 SER OG : rot 27:sc= -1.92! USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.707 -6.954 2.201 1.00 1.11 N ATOM 147 CA LYS A 35 -6.321 -6.775 0.812 1.00 0.99 C ATOM 148 C LYS A 35 -5.351 -5.623 0.639 1.00 0.77 C ATOM 149 O LYS A 35 -4.357 -5.745 -0.064 1.00 0.72 O ATOM 150 CB LYS A 35 -7.553 -6.534 -0.050 1.00 1.27 C ATOM 151 CG LYS A 35 -8.481 -7.732 -0.117 1.00 1.65 C ATOM 152 CD LYS A 35 -7.953 -8.767 -1.088 1.00 2.10 C ATOM 153 CE LYS A 35 -8.526 -8.561 -2.482 1.00 2.80 C ATOM 154 NZ LYS A 35 -7.871 -9.435 -3.488 1.00 3.09 N ATOM 0 HA LYS A 35 -5.821 -7.690 0.494 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -8.102 -5.679 0.344 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.236 -6.271 -1.059 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.583 -8.175 0.874 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -9.476 -7.411 -0.426 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -6.865 -8.710 -1.128 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.207 -9.765 -0.732 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.597 -8.764 -2.467 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -8.404 -7.518 -2.774 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -8.291 -9.263 -4.424 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -6.853 -9.224 -3.521 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -8.009 -10.432 -3.225 1.00 3.09 H new ATOM 168 N ARG A 36 -5.629 -4.511 1.290 1.00 0.85 N ATOM 169 CA ARG A 36 -4.778 -3.344 1.163 1.00 0.99 C ATOM 170 C ARG A 36 -3.329 -3.685 1.479 1.00 0.92 C ATOM 171 O ARG A 36 -2.451 -3.553 0.636 1.00 0.97 O ATOM 172 CB ARG A 36 -5.256 -2.238 2.096 1.00 1.30 C ATOM 173 CG ARG A 36 -4.132 -1.455 2.727 1.00 2.08 C ATOM 174 CD ARG A 36 -3.810 -0.236 1.917 1.00 1.96 C ATOM 175 NE ARG A 36 -2.521 0.326 2.292 1.00 2.69 N ATOM 176 CZ ARG A 36 -2.363 1.148 3.324 1.00 3.46 C ATOM 177 NH1 ARG A 36 -3.422 1.618 3.963 1.00 3.76 N ATOM 178 NH2 ARG A 36 -1.151 1.541 3.679 1.00 4.32 N ATOM 0 H ARG A 36 -6.431 -4.391 1.908 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.837 -2.999 0.131 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -5.896 -1.554 1.538 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.869 -2.677 2.883 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -4.411 -1.161 3.739 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -3.247 -2.085 2.811 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -3.802 -0.493 0.858 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.590 0.513 2.058 1.00 1.96 H new ATOM 0 HE ARG A 36 -1.702 0.078 1.737 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -4.359 1.349 3.663 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -3.301 2.249 4.755 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -0.336 1.213 3.160 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -1.031 2.172 4.471 1.00 4.32 H new ATOM 190 N ARG A 37 -3.087 -4.128 2.704 1.00 0.98 N ATOM 191 CA ARG A 37 -1.743 -4.485 3.125 1.00 1.15 C ATOM 192 C ARG A 37 -1.375 -5.805 2.489 1.00 0.98 C ATOM 193 O ARG A 37 -0.213 -6.076 2.176 1.00 1.10 O ATOM 194 CB ARG A 37 -1.669 -4.591 4.650 1.00 1.43 C ATOM 195 CG ARG A 37 -1.969 -3.284 5.364 1.00 1.65 C ATOM 196 CD ARG A 37 -0.726 -2.422 5.480 1.00 2.38 C ATOM 197 NE ARG A 37 -0.125 -2.498 6.808 1.00 2.87 N ATOM 198 CZ ARG A 37 1.181 -2.623 7.024 1.00 3.44 C ATOM 199 NH1 ARG A 37 2.024 -2.737 6.004 1.00 3.74 N ATOM 200 NH2 ARG A 37 1.641 -2.640 8.265 1.00 4.10 N ATOM 0 H ARG A 37 -3.802 -4.248 3.421 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.042 -3.713 2.809 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.374 -5.351 4.988 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.673 -4.931 4.935 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.742 -2.740 4.822 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.364 -3.493 6.358 1.00 1.65 H new ATOM 0 HD2 ARG A 37 0.004 -2.737 4.734 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -0.982 -1.386 5.258 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.743 -2.453 7.618 1.00 2.87 H new ATOM 0 HH11 ARG A 37 1.671 -2.729 5.047 1.00 3.74 H new ATOM 0 HH12 ARG A 37 3.025 -2.833 6.178 1.00 3.74 H new ATOM 0 HH21 ARG A 37 0.995 -2.557 9.050 1.00 4.10 H new ATOM 0 HH22 ARG A 37 2.642 -2.736 8.437 1.00 4.10 H new ATOM 212 N GLN A 38 -2.398 -6.613 2.294 1.00 0.83 N ATOM 213 CA GLN A 38 -2.245 -7.914 1.692 1.00 0.84 C ATOM 214 C GLN A 38 -1.632 -7.808 0.318 1.00 0.68 C ATOM 215 O GLN A 38 -0.747 -8.578 -0.037 1.00 0.73 O ATOM 216 CB GLN A 38 -3.601 -8.584 1.567 1.00 0.91 C ATOM 217 CG GLN A 38 -3.752 -9.800 2.447 1.00 1.48 C ATOM 218 CD GLN A 38 -2.562 -10.729 2.382 1.00 1.79 C ATOM 219 OE1 GLN A 38 -2.467 -11.569 1.488 1.00 2.13 O ATOM 220 NE2 GLN A 38 -1.655 -10.591 3.337 1.00 2.29 N ATOM 0 H GLN A 38 -3.358 -6.382 2.550 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.587 -8.503 2.331 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -4.379 -7.863 1.819 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.760 -8.874 0.528 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.899 -9.479 3.478 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -4.648 -10.346 2.152 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -1.777 -9.879 4.058 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -0.834 -11.196 3.352 1.00 2.29 H new ATOM 228 N MET A 39 -2.096 -6.848 -0.453 1.00 0.59 N ATOM 229 CA MET A 39 -1.605 -6.685 -1.797 1.00 0.57 C ATOM 230 C MET A 39 -0.112 -6.475 -1.796 1.00 0.45 C ATOM 231 O MET A 39 0.628 -7.259 -2.375 1.00 0.46 O ATOM 232 CB MET A 39 -2.315 -5.557 -2.490 1.00 0.72 C ATOM 233 CG MET A 39 -3.683 -5.990 -2.945 1.00 0.86 C ATOM 234 SD MET A 39 -3.691 -6.743 -4.590 1.00 1.35 S ATOM 235 CE MET A 39 -3.022 -8.367 -4.233 1.00 2.17 C ATOM 0 H MET A 39 -2.808 -6.174 -0.171 1.00 0.59 H new ATOM 0 HA MET A 39 -1.813 -7.599 -2.353 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.403 -4.706 -1.814 1.00 0.72 H new ATOM 0 HB3 MET A 39 -1.730 -5.224 -3.347 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.088 -6.702 -2.226 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.347 -5.126 -2.946 1.00 0.86 H new ATOM 0 HE1 MET A 39 -3.256 -9.045 -5.053 1.00 2.17 H new ATOM 0 HE2 MET A 39 -1.940 -8.298 -4.117 1.00 2.17 H new ATOM 0 HE3 MET A 39 -3.462 -8.747 -3.311 1.00 2.17 H new ATOM 245 N LEU A 40 0.333 -5.431 -1.125 1.00 0.43 N ATOM 246 CA LEU A 40 1.746 -5.141 -1.049 1.00 0.39 C ATOM 247 C LEU A 40 2.520 -6.409 -0.717 1.00 0.32 C ATOM 248 O LEU A 40 3.375 -6.845 -1.479 1.00 0.33 O ATOM 249 CB LEU A 40 2.007 -4.065 0.000 1.00 0.51 C ATOM 250 CG LEU A 40 1.468 -2.686 -0.364 1.00 0.73 C ATOM 251 CD1 LEU A 40 2.050 -2.227 -1.685 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.051 -2.704 -0.425 1.00 0.91 C ATOM 0 H LEU A 40 -0.265 -4.772 -0.626 1.00 0.43 H new ATOM 0 HA LEU A 40 2.084 -4.769 -2.016 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.560 -4.379 0.943 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.082 -3.989 0.166 1.00 0.51 H new ATOM 0 HG LEU A 40 1.769 -1.981 0.411 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.657 -1.241 -1.933 1.00 1.45 H new ATOM 0 HD12 LEU A 40 3.136 -2.175 -1.606 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.777 -2.934 -2.468 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.416 -1.711 -0.686 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.376 -3.420 -1.179 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.451 -2.994 0.547 1.00 0.91 H new ATOM 260 N LEU A 41 2.190 -7.021 0.408 1.00 0.34 N ATOM 261 CA LEU A 41 2.870 -8.231 0.838 1.00 0.37 C ATOM 262 C LEU A 41 2.762 -9.325 -0.213 1.00 0.36 C ATOM 263 O LEU A 41 3.738 -9.999 -0.515 1.00 0.45 O ATOM 264 CB LEU A 41 2.320 -8.711 2.180 1.00 0.46 C ATOM 265 CG LEU A 41 3.079 -8.176 3.394 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.265 -9.076 3.715 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.550 -6.754 3.130 1.00 0.91 C ATOM 0 H LEU A 41 1.456 -6.700 1.039 1.00 0.34 H new ATOM 0 HA LEU A 41 3.926 -7.995 0.966 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.274 -8.414 2.259 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.344 -9.801 2.201 1.00 0.46 H new ATOM 0 HG LEU A 41 2.408 -8.169 4.253 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.796 -8.683 4.582 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.909 -10.083 3.934 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.940 -9.108 2.860 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.090 -6.382 4.001 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.210 -6.744 2.263 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.688 -6.115 2.937 1.00 0.91 H new ATOM 275 N LYS A 42 1.583 -9.522 -0.756 1.00 0.40 N ATOM 276 CA LYS A 42 1.393 -10.532 -1.788 1.00 0.48 C ATOM 277 C LYS A 42 2.013 -10.086 -3.097 1.00 0.46 C ATOM 278 O LYS A 42 2.272 -10.890 -3.995 1.00 0.55 O ATOM 279 CB LYS A 42 -0.089 -10.838 -1.952 1.00 0.59 C ATOM 280 CG LYS A 42 -0.702 -11.373 -0.671 1.00 0.75 C ATOM 281 CD LYS A 42 0.383 -11.773 0.323 1.00 0.98 C ATOM 282 CE LYS A 42 -0.132 -12.722 1.389 1.00 1.27 C ATOM 283 NZ LYS A 42 -1.252 -13.564 0.904 1.00 1.83 N ATOM 0 H LYS A 42 0.741 -9.003 -0.507 1.00 0.40 H new ATOM 0 HA LYS A 42 1.898 -11.448 -1.482 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.615 -9.933 -2.256 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.223 -11.568 -2.751 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.347 -10.615 -0.227 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -1.331 -12.234 -0.896 1.00 0.75 H new ATOM 0 HD2 LYS A 42 1.207 -12.245 -0.213 1.00 0.98 H new ATOM 0 HD3 LYS A 42 0.783 -10.878 0.799 1.00 0.98 H new ATOM 0 HE2 LYS A 42 0.683 -13.364 1.724 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -0.462 -12.147 2.254 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -1.368 -14.384 1.533 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -2.129 -13.005 0.898 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -1.046 -13.894 -0.060 1.00 1.83 H new ATOM 297 N TYR A 43 2.251 -8.799 -3.196 1.00 0.40 N ATOM 298 CA TYR A 43 2.838 -8.213 -4.390 1.00 0.42 C ATOM 299 C TYR A 43 4.354 -8.297 -4.340 1.00 0.42 C ATOM 300 O TYR A 43 5.012 -8.541 -5.352 1.00 0.55 O ATOM 301 CB TYR A 43 2.414 -6.750 -4.526 1.00 0.45 C ATOM 302 CG TYR A 43 1.373 -6.512 -5.596 1.00 0.54 C ATOM 303 CD1 TYR A 43 0.065 -6.939 -5.416 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.698 -5.869 -6.785 1.00 0.77 C ATOM 305 CE1 TYR A 43 -0.893 -6.733 -6.389 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.744 -5.659 -7.762 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.533 -6.056 -7.565 1.00 0.93 C ATOM 308 OH TYR A 43 -1.501 -5.888 -8.527 1.00 1.17 O ATOM 0 H TYR A 43 2.046 -8.126 -2.457 1.00 0.40 H new ATOM 0 HA TYR A 43 2.481 -8.775 -5.253 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.023 -6.405 -3.569 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.294 -6.146 -4.748 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.208 -7.441 -4.500 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.710 -5.529 -6.947 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -1.903 -7.087 -6.247 1.00 0.86 H new ATOM 0 HE2 TYR A 43 1.020 -5.175 -8.687 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.123 -5.403 -9.290 1.00 1.17 H new ATOM 318 N MET A 44 4.900 -8.109 -3.152 1.00 0.34 N ATOM 319 CA MET A 44 6.341 -8.133 -2.962 1.00 0.40 C ATOM 320 C MET A 44 6.777 -9.408 -2.264 1.00 0.39 C ATOM 321 O MET A 44 7.794 -10.000 -2.614 1.00 0.52 O ATOM 322 CB MET A 44 6.764 -6.937 -2.122 1.00 0.42 C ATOM 323 CG MET A 44 6.172 -6.969 -0.727 1.00 0.44 C ATOM 324 SD MET A 44 6.154 -5.353 0.059 1.00 0.96 S ATOM 325 CE MET A 44 5.433 -4.345 -1.239 1.00 1.37 C ATOM 0 H MET A 44 4.366 -7.937 -2.300 1.00 0.34 H new ATOM 0 HA MET A 44 6.815 -8.091 -3.943 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.851 -6.913 -2.051 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.457 -6.019 -2.623 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.154 -7.354 -0.778 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.744 -7.662 -0.110 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.924 -3.490 -0.795 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.220 -3.993 -1.906 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.717 -4.940 -1.806 1.00 1.37 H new ATOM 335 N GLY A 45 5.990 -9.830 -1.290 1.00 0.32 N ATOM 336 CA GLY A 45 6.311 -11.027 -0.545 1.00 0.40 C ATOM 337 C GLY A 45 7.097 -10.724 0.712 1.00 0.37 C ATOM 338 O GLY A 45 7.856 -11.563 1.196 1.00 0.51 O ATOM 0 H GLY A 45 5.131 -9.363 -1.000 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.390 -11.546 -0.279 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.886 -11.703 -1.177 1.00 0.40 H new ATOM 342 N GLY A 46 6.899 -9.532 1.254 1.00 0.32 N ATOM 343 CA GLY A 46 7.603 -9.140 2.449 1.00 0.40 C ATOM 344 C GLY A 46 7.394 -7.676 2.760 1.00 0.32 C ATOM 345 O GLY A 46 7.786 -6.808 1.982 1.00 0.30 O ATOM 0 H GLY A 46 6.260 -8.829 0.883 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.260 -9.744 3.289 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.668 -9.339 2.327 1.00 0.40 H new ATOM 349 N LEU A 47 6.778 -7.398 3.896 1.00 0.33 N ATOM 350 CA LEU A 47 6.499 -6.027 4.288 1.00 0.32 C ATOM 351 C LEU A 47 7.679 -5.131 4.008 1.00 0.29 C ATOM 352 O LEU A 47 7.523 -4.061 3.438 1.00 0.30 O ATOM 353 CB LEU A 47 6.142 -5.940 5.761 1.00 0.43 C ATOM 354 CG LEU A 47 5.972 -4.518 6.303 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.087 -3.691 5.383 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.409 -4.546 7.715 1.00 1.21 C ATOM 0 H LEU A 47 6.462 -8.102 4.563 1.00 0.33 H new ATOM 0 HA LEU A 47 5.648 -5.691 3.696 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.216 -6.489 5.928 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.919 -6.442 6.338 1.00 0.43 H new ATOM 0 HG LEU A 47 6.954 -4.047 6.338 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.981 -2.685 5.788 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.541 -3.637 4.393 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.105 -4.157 5.307 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.296 -3.526 8.082 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.437 -5.040 7.709 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.090 -5.093 8.367 1.00 1.21 H new ATOM 364 N GLN A 48 8.857 -5.557 4.412 1.00 0.36 N ATOM 365 CA GLN A 48 10.041 -4.757 4.185 1.00 0.41 C ATOM 366 C GLN A 48 10.003 -4.171 2.786 1.00 0.36 C ATOM 367 O GLN A 48 10.240 -2.976 2.588 1.00 0.38 O ATOM 368 CB GLN A 48 11.296 -5.594 4.330 1.00 0.57 C ATOM 369 CG GLN A 48 12.515 -4.759 4.660 1.00 0.76 C ATOM 370 CD GLN A 48 12.447 -4.168 6.052 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.849 -3.109 6.270 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.058 -4.848 7.005 1.00 2.02 N ATOM 0 H GLN A 48 9.020 -6.441 4.893 1.00 0.36 H new ATOM 0 HA GLN A 48 10.058 -3.959 4.928 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.145 -6.336 5.114 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.474 -6.140 3.404 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.409 -5.376 4.573 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.610 -3.955 3.930 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.540 -5.719 6.781 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.048 -4.503 7.965 1.00 2.02 H new ATOM 380 N GLY A 49 9.683 -5.019 1.822 1.00 0.44 N ATOM 381 CA GLY A 49 9.616 -4.578 0.447 1.00 0.51 C ATOM 382 C GLY A 49 8.677 -3.419 0.329 1.00 0.45 C ATOM 383 O GLY A 49 8.911 -2.467 -0.417 1.00 0.55 O ATOM 0 H GLY A 49 9.468 -6.005 1.968 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.608 -4.290 0.100 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.280 -5.396 -0.190 1.00 0.51 H new ATOM 387 N LEU A 50 7.619 -3.498 1.100 1.00 0.37 N ATOM 388 CA LEU A 50 6.625 -2.454 1.125 1.00 0.43 C ATOM 389 C LEU A 50 7.227 -1.258 1.817 1.00 0.40 C ATOM 390 O LEU A 50 7.111 -0.123 1.366 1.00 0.56 O ATOM 391 CB LEU A 50 5.369 -2.922 1.849 1.00 0.46 C ATOM 392 CG LEU A 50 4.587 -1.817 2.542 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.248 -0.710 1.557 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.318 -2.370 3.170 1.00 0.59 C ATOM 0 H LEU A 50 7.424 -4.282 1.723 1.00 0.37 H new ATOM 0 HA LEU A 50 6.332 -2.190 0.109 1.00 0.43 H new ATOM 0 HB2 LEU A 50 4.715 -3.416 1.131 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.651 -3.669 2.591 1.00 0.46 H new ATOM 0 HG LEU A 50 5.210 -1.402 3.334 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.688 0.073 2.068 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.168 -0.291 1.149 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.644 -1.117 0.746 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.773 -1.563 3.661 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.692 -2.812 2.395 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.578 -3.132 3.905 1.00 0.59 H new ATOM 402 N ARG A 51 7.898 -1.539 2.911 1.00 0.31 N ATOM 403 CA ARG A 51 8.563 -0.512 3.664 1.00 0.40 C ATOM 404 C ARG A 51 9.595 0.144 2.764 1.00 0.42 C ATOM 405 O ARG A 51 9.998 1.288 2.961 1.00 0.61 O ATOM 406 CB ARG A 51 9.233 -1.116 4.887 1.00 0.46 C ATOM 407 CG ARG A 51 8.243 -1.737 5.845 1.00 0.70 C ATOM 408 CD ARG A 51 8.793 -1.775 7.252 1.00 0.88 C ATOM 409 NE ARG A 51 8.188 -2.839 8.049 1.00 1.60 N ATOM 410 CZ ARG A 51 8.753 -4.031 8.253 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.936 -4.312 7.720 1.00 2.53 N ATOM 412 NH2 ARG A 51 8.136 -4.938 8.997 1.00 3.08 N ATOM 0 H ARG A 51 7.995 -2.478 3.297 1.00 0.31 H new ATOM 0 HA ARG A 51 7.843 0.232 4.005 1.00 0.40 H new ATOM 0 HB2 ARG A 51 9.948 -1.874 4.568 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.799 -0.342 5.406 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.313 -1.168 5.831 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.003 -2.749 5.518 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.873 -1.919 7.215 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.616 -0.815 7.736 1.00 0.88 H new ATOM 0 HE ARG A 51 7.279 -2.660 8.475 1.00 1.60 H new ATOM 0 HH11 ARG A 51 10.418 -3.615 7.151 1.00 2.53 H new ATOM 0 HH12 ARG A 51 10.363 -5.224 7.879 1.00 2.53 H new ATOM 0 HH21 ARG A 51 7.230 -4.725 9.414 1.00 3.08 H new ATOM 0 HH22 ARG A 51 8.568 -5.849 9.153 1.00 3.08 H new ATOM 424 N ASN A 52 10.023 -0.623 1.774 1.00 0.40 N ATOM 425 CA ASN A 52 10.994 -0.158 0.799 1.00 0.51 C ATOM 426 C ASN A 52 10.254 0.365 -0.415 1.00 0.47 C ATOM 427 O ASN A 52 10.839 0.949 -1.330 1.00 0.65 O ATOM 428 CB ASN A 52 11.923 -1.296 0.371 1.00 0.68 C ATOM 429 CG ASN A 52 12.917 -1.689 1.448 1.00 1.02 C ATOM 430 OD1 ASN A 52 14.086 -1.963 1.162 1.00 1.76 O ATOM 431 ND2 ASN A 52 12.462 -1.754 2.688 1.00 1.39 N ATOM 0 H ASN A 52 9.708 -1.582 1.625 1.00 0.40 H new ATOM 0 HA ASN A 52 11.597 0.631 1.249 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.323 -2.166 0.104 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.467 -0.996 -0.525 1.00 0.68 H new ATOM 0 HD21 ASN A 52 13.084 -2.038 3.445 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.489 -1.520 2.887 1.00 1.39 H new ATOM 437 N ALA A 53 8.958 0.132 -0.415 1.00 0.39 N ATOM 438 CA ALA A 53 8.103 0.564 -1.491 1.00 0.35 C ATOM 439 C ALA A 53 7.539 1.943 -1.202 1.00 0.32 C ATOM 440 O ALA A 53 6.930 2.175 -0.160 1.00 0.50 O ATOM 441 CB ALA A 53 6.972 -0.433 -1.697 1.00 0.38 C ATOM 0 H ALA A 53 8.472 -0.363 0.333 1.00 0.39 H new ATOM 0 HA ALA A 53 8.696 0.617 -2.404 1.00 0.35 H new ATOM 0 HB1 ALA A 53 6.333 -0.095 -2.513 1.00 0.38 H new ATOM 0 HB2 ALA A 53 7.388 -1.410 -1.943 1.00 0.38 H new ATOM 0 HB3 ALA A 53 6.383 -0.509 -0.783 1.00 0.38 H new ATOM 447 N SER A 54 7.742 2.854 -2.124 1.00 0.27 N ATOM 448 CA SER A 54 7.238 4.193 -1.970 1.00 0.28 C ATOM 449 C SER A 54 6.127 4.347 -2.977 1.00 0.22 C ATOM 450 O SER A 54 5.844 3.401 -3.704 1.00 0.26 O ATOM 451 CB SER A 54 8.348 5.218 -2.193 1.00 0.38 C ATOM 452 OG SER A 54 9.499 4.904 -1.425 1.00 0.86 O ATOM 0 H SER A 54 8.255 2.689 -2.990 1.00 0.27 H new ATOM 0 HA SER A 54 6.865 4.365 -0.960 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.611 5.249 -3.250 1.00 0.38 H new ATOM 0 HB3 SER A 54 7.988 6.211 -1.925 1.00 0.38 H new ATOM 0 HG SER A 54 10.194 5.575 -1.588 1.00 0.86 H new ATOM 458 N VAL A 55 5.520 5.498 -3.069 1.00 0.23 N ATOM 459 CA VAL A 55 4.439 5.648 -4.006 1.00 0.23 C ATOM 460 C VAL A 55 4.830 4.987 -5.305 1.00 0.24 C ATOM 461 O VAL A 55 4.063 4.247 -5.908 1.00 0.28 O ATOM 462 CB VAL A 55 4.128 7.111 -4.269 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.254 7.232 -5.495 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.466 7.738 -3.060 1.00 0.35 C ATOM 0 H VAL A 55 5.747 6.328 -2.522 1.00 0.23 H new ATOM 0 HA VAL A 55 3.549 5.183 -3.583 1.00 0.23 H new ATOM 0 HB VAL A 55 5.058 7.649 -4.452 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.032 8.283 -5.682 1.00 0.37 H new ATOM 0 HG12 VAL A 55 3.775 6.813 -6.356 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.323 6.688 -5.334 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.250 8.786 -3.266 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.537 7.213 -2.841 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.134 7.667 -2.202 1.00 0.35 H new ATOM 470 N GLU A 56 6.049 5.254 -5.709 1.00 0.28 N ATOM 471 CA GLU A 56 6.587 4.692 -6.925 1.00 0.36 C ATOM 472 C GLU A 56 6.279 3.205 -6.999 1.00 0.35 C ATOM 473 O GLU A 56 5.773 2.707 -8.000 1.00 0.46 O ATOM 474 CB GLU A 56 8.093 4.909 -6.964 1.00 0.43 C ATOM 475 CG GLU A 56 8.822 4.328 -5.766 1.00 0.55 C ATOM 476 CD GLU A 56 10.327 4.397 -5.902 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.914 5.460 -5.593 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.936 3.393 -6.326 1.00 1.90 O ATOM 0 H GLU A 56 6.694 5.864 -5.207 1.00 0.28 H new ATOM 0 HA GLU A 56 6.126 5.188 -7.779 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.493 4.462 -7.874 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.296 5.978 -7.019 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.519 4.865 -4.867 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.522 3.289 -5.633 1.00 0.55 H new ATOM 485 N GLU A 57 6.572 2.513 -5.920 1.00 0.29 N ATOM 486 CA GLU A 57 6.360 1.088 -5.822 1.00 0.34 C ATOM 487 C GLU A 57 4.937 0.798 -5.411 1.00 0.30 C ATOM 488 O GLU A 57 4.179 0.128 -6.103 1.00 0.36 O ATOM 489 CB GLU A 57 7.272 0.545 -4.758 1.00 0.39 C ATOM 490 CG GLU A 57 8.732 0.723 -5.071 1.00 0.71 C ATOM 491 CD GLU A 57 9.168 -0.053 -6.294 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.832 0.373 -7.422 1.00 1.59 O ATOM 493 OE2 GLU A 57 9.835 -1.097 -6.138 1.00 1.54 O ATOM 0 H GLU A 57 6.968 2.930 -5.078 1.00 0.29 H new ATOM 0 HA GLU A 57 6.561 0.628 -6.790 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.048 1.039 -3.812 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.065 -0.516 -4.620 1.00 0.39 H new ATOM 0 HG2 GLU A 57 8.939 1.782 -5.225 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.324 0.404 -4.213 1.00 0.71 H new ATOM 500 N ILE A 58 4.598 1.322 -4.254 1.00 0.24 N ATOM 501 CA ILE A 58 3.297 1.154 -3.672 1.00 0.24 C ATOM 502 C ILE A 58 2.213 1.454 -4.686 1.00 0.27 C ATOM 503 O ILE A 58 1.100 0.956 -4.594 1.00 0.36 O ATOM 504 CB ILE A 58 3.149 2.096 -2.482 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.157 1.738 -1.388 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.741 2.031 -1.953 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.215 2.742 -0.257 1.00 0.30 C ATOM 0 H ILE A 58 5.233 1.884 -3.687 1.00 0.24 H new ATOM 0 HA ILE A 58 3.193 0.119 -3.345 1.00 0.24 H new ATOM 0 HB ILE A 58 3.353 3.116 -2.808 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.904 0.760 -0.980 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.147 1.650 -1.834 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.640 2.706 -1.103 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.044 2.328 -2.737 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.518 1.012 -1.636 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.952 2.419 0.479 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.499 3.718 -0.651 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.236 2.813 0.217 1.00 0.30 H new ATOM 514 N ALA A 59 2.538 2.282 -5.647 1.00 0.24 N ATOM 515 CA ALA A 59 1.584 2.632 -6.677 1.00 0.28 C ATOM 516 C ALA A 59 1.568 1.574 -7.771 1.00 0.34 C ATOM 517 O ALA A 59 1.135 1.830 -8.900 1.00 0.43 O ATOM 518 CB ALA A 59 1.890 4.001 -7.254 1.00 0.29 C ATOM 0 H ALA A 59 3.451 2.726 -5.740 1.00 0.24 H new ATOM 0 HA ALA A 59 0.593 2.672 -6.226 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.159 4.242 -8.026 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.841 4.749 -6.462 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.890 3.998 -7.689 1.00 0.29 H new ATOM 524 N LYS A 60 2.028 0.373 -7.434 1.00 0.34 N ATOM 525 CA LYS A 60 2.056 -0.724 -8.390 1.00 0.42 C ATOM 526 C LYS A 60 1.058 -1.773 -7.966 1.00 0.42 C ATOM 527 O LYS A 60 1.100 -2.912 -8.428 1.00 0.51 O ATOM 528 CB LYS A 60 3.443 -1.362 -8.473 1.00 0.49 C ATOM 529 CG LYS A 60 4.327 -0.794 -9.567 1.00 0.61 C ATOM 530 CD LYS A 60 4.816 0.598 -9.224 1.00 0.60 C ATOM 531 CE LYS A 60 6.120 0.911 -9.935 1.00 0.75 C ATOM 532 NZ LYS A 60 7.240 0.090 -9.413 1.00 1.10 N ATOM 0 H LYS A 60 2.385 0.137 -6.508 1.00 0.34 H new ATOM 0 HA LYS A 60 1.804 -0.325 -9.373 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.946 -1.237 -7.514 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.328 -2.434 -8.635 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.182 -1.452 -9.723 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.772 -0.764 -10.505 1.00 0.61 H new ATOM 0 HD2 LYS A 60 4.060 1.332 -9.505 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.957 0.682 -8.146 1.00 0.60 H new ATOM 0 HE2 LYS A 60 6.004 0.731 -11.004 1.00 0.75 H new ATOM 0 HE3 LYS A 60 6.356 1.968 -9.814 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.806 -0.271 -10.208 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 7.841 0.674 -8.797 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.860 -0.709 -8.867 1.00 1.10 H new ATOM 546 N VAL A 61 0.152 -1.383 -7.091 1.00 0.39 N ATOM 547 CA VAL A 61 -0.839 -2.298 -6.582 1.00 0.43 C ATOM 548 C VAL A 61 -2.223 -1.836 -7.017 1.00 0.50 C ATOM 549 O VAL A 61 -2.333 -0.882 -7.785 1.00 0.58 O ATOM 550 CB VAL A 61 -0.737 -2.407 -5.041 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.234 -3.784 -4.630 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.181 -1.340 -4.491 1.00 0.35 C ATOM 0 H VAL A 61 0.085 -0.435 -6.720 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.661 -3.293 -6.991 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.735 -2.261 -4.627 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.170 -3.839 -3.543 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.924 -4.546 -4.992 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.753 -3.954 -5.061 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.239 -1.434 -3.407 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.176 -1.460 -4.920 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.209 -0.356 -4.750 1.00 0.35 H new ATOM 558 N PRO A 62 -3.274 -2.553 -6.594 1.00 0.56 N ATOM 559 CA PRO A 62 -4.675 -2.252 -6.903 1.00 0.66 C ATOM 560 C PRO A 62 -4.969 -0.753 -6.907 1.00 0.71 C ATOM 561 O PRO A 62 -4.109 0.055 -7.232 1.00 1.49 O ATOM 562 CB PRO A 62 -5.437 -2.958 -5.763 1.00 0.75 C ATOM 563 CG PRO A 62 -4.399 -3.636 -4.927 1.00 0.72 C ATOM 564 CD PRO A 62 -3.184 -3.753 -5.784 1.00 0.62 C ATOM 0 HA PRO A 62 -4.959 -2.587 -7.901 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.006 -2.240 -5.172 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.150 -3.680 -6.160 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.186 -3.059 -4.027 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.742 -4.618 -4.602 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.268 -3.780 -5.193 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.198 -4.658 -6.391 1.00 0.62 H new ATOM 572 N GLY A 63 -6.192 -0.371 -6.578 1.00 0.68 N ATOM 573 CA GLY A 63 -6.520 1.036 -6.539 1.00 0.65 C ATOM 574 C GLY A 63 -5.352 1.864 -6.042 1.00 0.48 C ATOM 575 O GLY A 63 -5.264 3.062 -6.316 1.00 0.52 O ATOM 0 H GLY A 63 -6.956 -1.003 -6.340 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.808 1.372 -7.535 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.381 1.192 -5.889 1.00 0.65 H new ATOM 579 N ILE A 64 -4.449 1.216 -5.327 1.00 0.39 N ATOM 580 CA ILE A 64 -3.283 1.858 -4.787 1.00 0.30 C ATOM 581 C ILE A 64 -2.471 2.576 -5.833 1.00 0.39 C ATOM 582 O ILE A 64 -1.868 1.976 -6.722 1.00 0.41 O ATOM 583 CB ILE A 64 -2.358 0.863 -4.097 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.162 -0.080 -3.221 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.315 1.610 -3.289 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.317 -1.022 -2.394 1.00 0.42 C ATOM 0 H ILE A 64 -4.513 0.222 -5.108 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.671 2.582 -4.070 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.845 0.263 -4.849 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.791 0.509 -2.553 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.829 -0.666 -3.853 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.655 0.895 -2.797 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.730 2.248 -3.951 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.809 2.225 -2.537 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -2.965 -1.662 -1.796 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.707 -1.638 -3.054 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.669 -0.445 -1.735 1.00 0.42 H new ATOM 593 N SER A 65 -2.471 3.865 -5.711 1.00 0.58 N ATOM 594 CA SER A 65 -1.723 4.732 -6.547 1.00 0.80 C ATOM 595 C SER A 65 -1.645 6.015 -5.774 1.00 0.98 C ATOM 596 O SER A 65 -2.265 6.109 -4.719 1.00 1.90 O ATOM 597 CB SER A 65 -2.399 4.913 -7.903 1.00 0.75 C ATOM 598 OG SER A 65 -2.315 3.728 -8.685 1.00 1.17 O ATOM 0 H SER A 65 -3.013 4.355 -4.999 1.00 0.58 H new ATOM 0 HA SER A 65 -0.733 4.341 -6.780 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.445 5.181 -7.757 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.930 5.738 -8.438 1.00 0.75 H new ATOM 0 HG SER A 65 -1.844 3.034 -8.178 1.00 1.17 H new ATOM 604 N GLN A 66 -0.866 6.944 -6.236 1.00 0.76 N ATOM 605 CA GLN A 66 -0.713 8.223 -5.568 1.00 0.75 C ATOM 606 C GLN A 66 -1.534 8.326 -4.276 1.00 0.61 C ATOM 607 O GLN A 66 -0.977 8.498 -3.195 1.00 0.69 O ATOM 608 CB GLN A 66 -1.160 9.315 -6.515 1.00 0.79 C ATOM 609 CG GLN A 66 -0.510 10.651 -6.230 1.00 1.07 C ATOM 610 CD GLN A 66 -0.827 11.171 -4.845 1.00 1.20 C ATOM 611 OE1 GLN A 66 -1.912 10.934 -4.307 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.120 11.878 -4.254 1.00 1.26 N ATOM 0 H GLN A 66 -0.313 6.848 -7.087 1.00 0.76 H new ATOM 0 HA GLN A 66 0.337 8.327 -5.294 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.930 9.017 -7.538 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.243 9.423 -6.450 1.00 0.79 H new ATOM 0 HG2 GLN A 66 0.570 10.555 -6.339 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.842 11.378 -6.971 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.003 12.051 -4.735 1.00 1.26 H new ATOM 0 HE22 GLN A 66 -0.032 12.251 -3.317 1.00 1.26 H new ATOM 620 N GLY A 67 -2.847 8.176 -4.385 1.00 0.48 N ATOM 621 CA GLY A 67 -3.695 8.288 -3.215 1.00 0.48 C ATOM 622 C GLY A 67 -3.390 7.233 -2.176 1.00 0.41 C ATOM 623 O GLY A 67 -2.956 7.548 -1.068 1.00 0.55 O ATOM 0 H GLY A 67 -3.338 7.980 -5.257 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.569 9.276 -2.772 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.739 8.204 -3.517 1.00 0.48 H new ATOM 627 N LEU A 68 -3.591 5.980 -2.536 1.00 0.27 N ATOM 628 CA LEU A 68 -3.311 4.895 -1.621 1.00 0.24 C ATOM 629 C LEU A 68 -1.817 4.732 -1.551 1.00 0.19 C ATOM 630 O LEU A 68 -1.250 4.535 -0.490 1.00 0.19 O ATOM 631 CB LEU A 68 -3.968 3.583 -2.067 1.00 0.27 C ATOM 632 CG LEU A 68 -4.588 2.751 -0.942 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.600 2.574 0.197 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.872 3.397 -0.442 1.00 0.42 C ATOM 0 H LEU A 68 -3.944 5.691 -3.448 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.726 5.134 -0.642 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.744 3.813 -2.797 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.220 2.976 -2.577 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.833 1.766 -1.340 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.059 1.980 0.987 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.709 2.064 -0.170 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.322 3.551 0.592 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.297 2.790 0.357 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.653 4.395 -0.063 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.586 3.469 -1.262 1.00 0.42 H new ATOM 642 N ALA A 69 -1.180 4.819 -2.703 1.00 0.19 N ATOM 643 CA ALA A 69 0.260 4.708 -2.760 1.00 0.18 C ATOM 644 C ALA A 69 0.868 5.559 -1.656 1.00 0.15 C ATOM 645 O ALA A 69 1.638 5.069 -0.830 1.00 0.20 O ATOM 646 CB ALA A 69 0.791 5.121 -4.125 1.00 0.24 C ATOM 0 H ALA A 69 -1.635 4.965 -3.604 1.00 0.19 H new ATOM 0 HA ALA A 69 0.544 3.667 -2.609 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.877 5.027 -4.137 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.363 4.476 -4.892 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.514 6.156 -4.325 1.00 0.24 H new ATOM 652 N GLU A 70 0.508 6.834 -1.643 1.00 0.18 N ATOM 653 CA GLU A 70 0.993 7.738 -0.620 1.00 0.21 C ATOM 654 C GLU A 70 0.618 7.183 0.737 1.00 0.21 C ATOM 655 O GLU A 70 1.454 7.020 1.623 1.00 0.25 O ATOM 656 CB GLU A 70 0.375 9.120 -0.781 1.00 0.28 C ATOM 657 CG GLU A 70 0.959 9.919 -1.922 1.00 0.39 C ATOM 658 CD GLU A 70 1.288 11.337 -1.518 1.00 0.67 C ATOM 659 OE1 GLU A 70 0.360 12.174 -1.467 1.00 0.81 O ATOM 660 OE2 GLU A 70 2.478 11.630 -1.255 1.00 1.10 O ATOM 0 H GLU A 70 -0.116 7.261 -2.328 1.00 0.18 H new ATOM 0 HA GLU A 70 2.075 7.829 -0.713 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.698 9.012 -0.937 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.508 9.678 0.146 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.862 9.427 -2.282 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.252 9.934 -2.751 1.00 0.39 H new ATOM 667 N LYS A 71 -0.658 6.877 0.872 1.00 0.23 N ATOM 668 CA LYS A 71 -1.192 6.334 2.095 1.00 0.28 C ATOM 669 C LYS A 71 -0.275 5.242 2.618 1.00 0.30 C ATOM 670 O LYS A 71 0.207 5.297 3.749 1.00 0.41 O ATOM 671 CB LYS A 71 -2.589 5.774 1.821 1.00 0.32 C ATOM 672 CG LYS A 71 -3.706 6.798 1.951 1.00 0.52 C ATOM 673 CD LYS A 71 -3.226 8.206 1.636 1.00 0.42 C ATOM 674 CE LYS A 71 -4.353 9.058 1.078 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.554 9.031 1.954 1.00 1.08 N ATOM 0 H LYS A 71 -1.350 7.000 0.133 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.260 7.117 2.851 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.610 5.356 0.815 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -2.781 4.953 2.512 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.521 6.533 1.277 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.108 6.770 2.964 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.830 8.669 2.540 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.409 8.162 0.916 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.009 10.086 0.965 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.621 8.700 0.084 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.211 9.783 1.665 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -6.025 8.108 1.869 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.267 9.183 2.942 1.00 1.08 H new ATOM 689 N ILE A 72 -0.011 4.263 1.777 1.00 0.23 N ATOM 690 CA ILE A 72 0.847 3.163 2.148 1.00 0.25 C ATOM 691 C ILE A 72 2.231 3.683 2.463 1.00 0.24 C ATOM 692 O ILE A 72 2.861 3.272 3.438 1.00 0.29 O ATOM 693 CB ILE A 72 0.923 2.129 1.024 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.485 1.808 0.528 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.638 0.875 1.497 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.563 0.567 -0.324 1.00 0.34 C ATOM 0 H ILE A 72 -0.382 4.209 0.828 1.00 0.23 H new ATOM 0 HA ILE A 72 0.429 2.679 3.031 1.00 0.25 H new ATOM 0 HB ILE A 72 1.498 2.542 0.195 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.144 1.689 1.388 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -0.860 2.655 -0.046 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.682 0.152 0.683 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.650 1.130 1.811 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.096 0.442 2.338 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.594 0.405 -0.638 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.069 0.689 -1.204 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.220 -0.292 0.252 1.00 0.34 H new ATOM 703 N PHE A 73 2.694 4.600 1.642 1.00 0.22 N ATOM 704 CA PHE A 73 3.992 5.193 1.846 1.00 0.25 C ATOM 705 C PHE A 73 4.073 5.699 3.279 1.00 0.31 C ATOM 706 O PHE A 73 4.994 5.371 4.030 1.00 0.41 O ATOM 707 CB PHE A 73 4.211 6.336 0.856 1.00 0.28 C ATOM 708 CG PHE A 73 5.467 7.112 1.098 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.541 8.021 2.135 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.571 6.932 0.284 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.696 8.744 2.358 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.731 7.649 0.502 1.00 0.66 C ATOM 713 CZ PHE A 73 7.802 8.541 1.548 1.00 0.64 C ATOM 0 H PHE A 73 2.189 4.949 0.828 1.00 0.22 H new ATOM 0 HA PHE A 73 4.772 4.451 1.677 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.236 5.929 -0.155 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.360 7.015 0.906 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.686 8.168 2.779 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.525 6.224 -0.530 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.737 9.465 3.161 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.582 7.510 -0.148 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.718 9.082 1.737 1.00 0.64 H new ATOM 723 N TRP A 74 3.074 6.471 3.660 1.00 0.34 N ATOM 724 CA TRP A 74 2.999 7.022 4.997 1.00 0.45 C ATOM 725 C TRP A 74 2.849 5.899 6.015 1.00 0.48 C ATOM 726 O TRP A 74 3.049 6.095 7.211 1.00 0.64 O ATOM 727 CB TRP A 74 1.814 7.984 5.106 1.00 0.59 C ATOM 728 CG TRP A 74 1.851 9.092 4.100 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.926 9.348 3.129 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.866 10.094 3.961 1.00 0.88 C ATOM 731 NE1 TRP A 74 1.300 10.454 2.404 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.491 10.924 2.892 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.054 10.367 4.640 1.00 1.09 C ATOM 734 CZ2 TRP A 74 3.260 12.008 2.486 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.820 11.445 4.237 1.00 1.42 C ATOM 736 CH2 TRP A 74 4.421 12.253 3.168 1.00 1.50 C ATOM 0 H TRP A 74 2.296 6.732 3.054 1.00 0.34 H new ATOM 0 HA TRP A 74 3.919 7.570 5.203 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.888 7.423 4.983 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.796 8.414 6.108 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.032 8.767 2.956 1.00 0.90 H new ATOM 0 HE1 TRP A 74 0.776 10.859 1.628 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.370 9.747 5.466 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.952 12.635 1.662 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.741 11.666 4.756 1.00 1.42 H new ATOM 0 HH2 TRP A 74 5.041 13.087 2.875 1.00 1.50 H new ATOM 747 N SER A 75 2.497 4.719 5.539 1.00 0.52 N ATOM 748 CA SER A 75 2.324 3.581 6.421 1.00 0.67 C ATOM 749 C SER A 75 3.672 3.106 6.955 1.00 0.76 C ATOM 750 O SER A 75 3.822 2.870 8.152 1.00 1.22 O ATOM 751 CB SER A 75 1.595 2.452 5.693 1.00 0.84 C ATOM 752 OG SER A 75 0.442 2.947 5.033 1.00 1.00 O ATOM 0 H SER A 75 2.326 4.525 4.552 1.00 0.52 H new ATOM 0 HA SER A 75 1.715 3.888 7.271 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.264 1.987 4.969 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.309 1.678 6.405 1.00 0.84 H new ATOM 0 HG SER A 75 0.575 3.891 4.807 1.00 1.00 H new ATOM 758 N LEU A 76 4.652 2.967 6.067 1.00 0.64 N ATOM 759 CA LEU A 76 5.978 2.528 6.472 1.00 0.84 C ATOM 760 C LEU A 76 7.055 3.507 6.012 1.00 1.07 C ATOM 761 O LEU A 76 7.967 3.842 6.765 1.00 1.45 O ATOM 762 CB LEU A 76 6.291 1.125 5.929 1.00 0.92 C ATOM 763 CG LEU A 76 5.633 0.740 4.606 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.126 0.663 4.754 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.031 1.708 3.509 1.00 1.31 C ATOM 0 H LEU A 76 4.552 3.151 5.069 1.00 0.64 H new ATOM 0 HA LEU A 76 5.981 2.493 7.561 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.371 1.039 5.810 1.00 0.92 H new ATOM 0 HB3 LEU A 76 5.995 0.395 6.682 1.00 0.92 H new ATOM 0 HG LEU A 76 5.988 -0.251 4.322 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.680 0.387 3.798 1.00 1.19 H new ATOM 0 HD12 LEU A 76 3.872 -0.087 5.503 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.741 1.633 5.067 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.552 1.416 2.575 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.714 2.715 3.780 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.113 1.690 3.383 1.00 1.31 H new