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 Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.761 K(o=-0.76,f=-3.3!) USER MOD Single : A 39 MET CE :methyl 172:sc= -4.18! (180deg=-4.46!) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.0633 (180deg=-0.303) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.295 USER MOD Single : A 44 MET CE :methyl 158:sc= -3.03! (180deg=-5.17!) USER MOD Single : A 48 GLN : amide:sc= -0.987 K(o=-0.99,f=-2!) USER MOD Single : A 52 ASN :FLIP amide:sc= -1.51 F(o=-7.7!,f=-1.5) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 151:sc= 0.571 (180deg=-1.39!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.643 K(o=-0.64,f=-1.5) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 87:sc= 0.166 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.404 -6.035 4.737 1.00 1.11 N ATOM 147 CA LYS A 35 -5.441 -6.653 3.835 1.00 0.99 C ATOM 148 C LYS A 35 -5.294 -5.871 2.537 1.00 0.77 C ATOM 149 O LYS A 35 -4.361 -6.084 1.769 1.00 0.72 O ATOM 150 CB LYS A 35 -5.863 -8.075 3.508 1.00 1.27 C ATOM 151 CG LYS A 35 -7.341 -8.219 3.215 1.00 1.65 C ATOM 152 CD LYS A 35 -7.614 -9.439 2.353 1.00 2.10 C ATOM 153 CE LYS A 35 -9.086 -9.548 1.985 1.00 2.80 C ATOM 154 NZ LYS A 35 -9.308 -10.508 0.874 1.00 3.09 N ATOM 0 HA LYS A 35 -4.479 -6.655 4.348 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -5.295 -8.424 2.646 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -5.603 -8.723 4.345 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -7.894 -8.301 4.151 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -7.703 -7.324 2.708 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -7.015 -9.384 1.444 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -7.304 -10.338 2.886 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.656 -9.865 2.858 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -9.462 -8.566 1.697 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -10.323 -10.554 0.653 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.784 -10.193 0.033 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -8.972 -11.451 1.157 1.00 3.09 H new ATOM 168 N ARG A 36 -6.212 -4.970 2.292 1.00 0.85 N ATOM 169 CA ARG A 36 -6.185 -4.173 1.087 1.00 0.99 C ATOM 170 C ARG A 36 -4.782 -3.664 0.794 1.00 0.92 C ATOM 171 O ARG A 36 -4.210 -3.952 -0.246 1.00 0.97 O ATOM 172 CB ARG A 36 -7.135 -2.997 1.245 1.00 1.30 C ATOM 173 CG ARG A 36 -7.323 -2.227 -0.030 1.00 2.08 C ATOM 174 CD ARG A 36 -6.319 -1.101 -0.163 1.00 1.96 C ATOM 175 NE ARG A 36 -6.163 -0.658 -1.543 1.00 2.69 N ATOM 176 CZ ARG A 36 -6.722 0.447 -2.030 1.00 3.46 C ATOM 177 NH1 ARG A 36 -7.589 1.134 -1.298 1.00 3.76 N ATOM 178 NH2 ARG A 36 -6.443 0.850 -3.265 1.00 4.32 N ATOM 0 H ARG A 36 -6.994 -4.768 2.915 1.00 0.85 H new ATOM 0 HA ARG A 36 -6.498 -4.798 0.251 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -8.103 -3.361 1.590 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.753 -2.328 2.016 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -7.225 -2.903 -0.880 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -8.333 -1.818 -0.062 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.637 -0.259 0.453 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.354 -1.431 0.222 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.594 -1.227 -2.170 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -7.829 0.816 -0.359 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.016 1.981 -1.674 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -5.798 0.312 -3.844 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -6.874 1.698 -3.634 1.00 4.32 H new ATOM 190 N ARG A 37 -4.214 -2.915 1.715 1.00 0.98 N ATOM 191 CA ARG A 37 -2.873 -2.395 1.504 1.00 1.15 C ATOM 192 C ARG A 37 -1.902 -3.555 1.385 1.00 0.98 C ATOM 193 O ARG A 37 -0.906 -3.485 0.671 1.00 1.10 O ATOM 194 CB ARG A 37 -2.456 -1.454 2.630 1.00 1.43 C ATOM 195 CG ARG A 37 -3.566 -1.175 3.621 1.00 1.65 C ATOM 196 CD ARG A 37 -3.693 -2.306 4.619 1.00 2.38 C ATOM 197 NE ARG A 37 -2.751 -2.156 5.718 1.00 2.87 N ATOM 198 CZ ARG A 37 -2.348 -3.148 6.509 1.00 3.44 C ATOM 199 NH1 ARG A 37 -2.801 -4.382 6.328 1.00 3.74 N ATOM 200 NH2 ARG A 37 -1.487 -2.901 7.483 1.00 4.10 N ATOM 0 H ARG A 37 -4.646 -2.654 2.601 1.00 0.98 H new ATOM 0 HA ARG A 37 -2.862 -1.815 0.581 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.607 -1.886 3.159 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -2.118 -0.511 2.200 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.364 -0.241 4.146 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -4.509 -1.045 3.090 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -4.710 -2.334 5.011 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -3.519 -3.257 4.116 1.00 2.38 H new ATOM 0 HE ARG A 37 -2.373 -1.225 5.895 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -3.464 -4.577 5.578 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -2.486 -5.136 6.939 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -1.135 -1.954 7.625 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -1.175 -3.657 8.092 1.00 4.10 H new ATOM 212 N GLN A 38 -2.223 -4.638 2.070 1.00 0.83 N ATOM 213 CA GLN A 38 -1.400 -5.818 2.031 1.00 0.84 C ATOM 214 C GLN A 38 -1.139 -6.213 0.598 1.00 0.68 C ATOM 215 O GLN A 38 -0.175 -6.918 0.315 1.00 0.73 O ATOM 216 CB GLN A 38 -2.073 -6.955 2.786 1.00 0.91 C ATOM 217 CG GLN A 38 -1.225 -7.498 3.911 1.00 1.48 C ATOM 218 CD GLN A 38 -1.940 -8.568 4.709 1.00 1.79 C ATOM 219 OE1 GLN A 38 -2.829 -9.253 4.201 1.00 2.13 O ATOM 220 NE2 GLN A 38 -1.564 -8.711 5.968 1.00 2.29 N ATOM 0 H GLN A 38 -3.052 -4.718 2.659 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.447 -5.604 2.514 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.022 -6.604 3.191 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.302 -7.761 2.089 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -0.303 -7.910 3.501 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -0.942 -6.682 4.575 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -0.823 -8.123 6.349 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -2.015 -9.410 6.559 1.00 2.29 H new ATOM 228 N MET A 39 -1.990 -5.755 -0.314 1.00 0.59 N ATOM 229 CA MET A 39 -1.794 -6.062 -1.706 1.00 0.57 C ATOM 230 C MET A 39 -0.318 -5.944 -2.005 1.00 0.45 C ATOM 231 O MET A 39 0.262 -6.783 -2.697 1.00 0.46 O ATOM 232 CB MET A 39 -2.621 -5.119 -2.572 1.00 0.72 C ATOM 233 CG MET A 39 -4.111 -5.346 -2.386 1.00 0.86 C ATOM 234 SD MET A 39 -5.113 -3.898 -2.774 1.00 1.35 S ATOM 235 CE MET A 39 -6.756 -4.565 -2.533 1.00 2.17 C ATOM 0 H MET A 39 -2.807 -5.180 -0.109 1.00 0.59 H new ATOM 0 HA MET A 39 -2.126 -7.076 -1.930 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.376 -4.087 -2.322 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.359 -5.264 -3.620 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.426 -6.176 -3.019 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.299 -5.642 -1.354 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.488 -3.760 -2.595 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.965 -5.305 -3.305 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.817 -5.037 -1.552 1.00 2.17 H new ATOM 245 N LEU A 40 0.299 -4.908 -1.463 1.00 0.43 N ATOM 246 CA LEU A 40 1.719 -4.737 -1.628 1.00 0.39 C ATOM 247 C LEU A 40 2.420 -5.984 -1.130 1.00 0.32 C ATOM 248 O LEU A 40 3.220 -6.595 -1.832 1.00 0.33 O ATOM 249 CB LEU A 40 2.190 -3.515 -0.863 1.00 0.51 C ATOM 250 CG LEU A 40 1.758 -2.206 -1.495 1.00 0.73 C ATOM 251 CD1 LEU A 40 2.294 -2.120 -2.906 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.246 -2.095 -1.507 1.00 0.91 C ATOM 0 H LEU A 40 -0.161 -4.184 -0.912 1.00 0.43 H new ATOM 0 HA LEU A 40 1.956 -4.586 -2.681 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.805 -3.563 0.156 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.278 -3.535 -0.794 1.00 0.51 H new ATOM 0 HG LEU A 40 2.160 -1.382 -0.906 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.982 -1.178 -3.357 1.00 1.45 H new ATOM 0 HD12 LEU A 40 3.383 -2.169 -2.885 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.905 -2.951 -3.494 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.046 -1.149 -1.964 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.175 -2.921 -2.081 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.130 -2.135 -0.485 1.00 0.91 H new ATOM 260 N LEU A 41 2.084 -6.374 0.087 1.00 0.34 N ATOM 261 CA LEU A 41 2.653 -7.561 0.686 1.00 0.37 C ATOM 262 C LEU A 41 2.397 -8.754 -0.210 1.00 0.36 C ATOM 263 O LEU A 41 3.197 -9.680 -0.271 1.00 0.45 O ATOM 264 CB LEU A 41 2.051 -7.797 2.072 1.00 0.46 C ATOM 265 CG LEU A 41 2.752 -7.060 3.212 1.00 0.61 C ATOM 266 CD1 LEU A 41 3.810 -7.949 3.840 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.374 -5.771 2.701 1.00 0.91 C ATOM 0 H LEU A 41 1.416 -5.881 0.680 1.00 0.34 H new ATOM 0 HA LEU A 41 3.729 -7.424 0.798 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.004 -7.495 2.053 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.071 -8.866 2.283 1.00 0.46 H new ATOM 0 HG LEU A 41 2.014 -6.809 3.974 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.302 -7.412 4.651 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.341 -8.850 4.234 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.548 -8.224 3.087 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.870 -5.256 3.523 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.103 -6.002 1.924 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.595 -5.130 2.288 1.00 0.91 H new ATOM 275 N LYS A 42 1.280 -8.728 -0.906 1.00 0.40 N ATOM 276 CA LYS A 42 0.938 -9.808 -1.818 1.00 0.48 C ATOM 277 C LYS A 42 1.739 -9.677 -3.103 1.00 0.46 C ATOM 278 O LYS A 42 2.056 -10.668 -3.764 1.00 0.55 O ATOM 279 CB LYS A 42 -0.557 -9.796 -2.130 1.00 0.59 C ATOM 280 CG LYS A 42 -1.419 -10.352 -1.009 1.00 0.75 C ATOM 281 CD LYS A 42 -1.048 -9.746 0.331 1.00 0.98 C ATOM 282 CE LYS A 42 -2.016 -10.171 1.421 1.00 1.27 C ATOM 283 NZ LYS A 42 -2.358 -11.616 1.341 1.00 1.83 N ATOM 0 H LYS A 42 0.593 -7.975 -0.861 1.00 0.40 H new ATOM 0 HA LYS A 42 1.184 -10.756 -1.339 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.867 -8.773 -2.341 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.735 -10.376 -3.035 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.469 -10.151 -1.222 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -1.305 -11.435 -0.964 1.00 0.75 H new ATOM 0 HD2 LYS A 42 -0.037 -10.050 0.602 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -1.043 -8.659 0.251 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.578 -9.957 2.396 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -2.928 -9.579 1.344 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -2.836 -11.909 2.217 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -2.990 -11.779 0.531 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -1.488 -12.172 1.219 1.00 1.83 H new ATOM 297 N TYR A 43 2.081 -8.450 -3.442 1.00 0.40 N ATOM 298 CA TYR A 43 2.838 -8.171 -4.649 1.00 0.42 C ATOM 299 C TYR A 43 4.332 -8.371 -4.428 1.00 0.42 C ATOM 300 O TYR A 43 5.071 -8.689 -5.362 1.00 0.55 O ATOM 301 CB TYR A 43 2.564 -6.746 -5.105 1.00 0.45 C ATOM 302 CG TYR A 43 1.365 -6.627 -6.015 1.00 0.54 C ATOM 303 CD1 TYR A 43 0.142 -7.183 -5.658 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.454 -5.963 -7.231 1.00 0.77 C ATOM 305 CE1 TYR A 43 -0.958 -7.080 -6.489 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.358 -5.859 -8.065 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.842 -6.416 -7.690 1.00 0.93 C ATOM 308 OH TYR A 43 -1.934 -6.311 -8.525 1.00 1.17 O ATOM 0 H TYR A 43 1.845 -7.623 -2.894 1.00 0.40 H new ATOM 0 HA TYR A 43 2.519 -8.871 -5.421 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.410 -6.116 -4.229 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.443 -6.363 -5.623 1.00 0.45 H new ATOM 0 HD1 TYR A 43 0.050 -7.704 -4.716 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.394 -5.522 -7.529 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -1.902 -7.517 -6.198 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.443 -5.342 -9.009 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.683 -5.812 -9.330 1.00 1.17 H new ATOM 318 N MET A 44 4.766 -8.180 -3.197 1.00 0.34 N ATOM 319 CA MET A 44 6.172 -8.329 -2.846 1.00 0.40 C ATOM 320 C MET A 44 6.381 -9.548 -1.963 1.00 0.39 C ATOM 321 O MET A 44 7.362 -10.279 -2.102 1.00 0.52 O ATOM 322 CB MET A 44 6.663 -7.081 -2.115 1.00 0.42 C ATOM 323 CG MET A 44 6.006 -6.872 -0.762 1.00 0.44 C ATOM 324 SD MET A 44 6.284 -5.219 -0.098 1.00 0.96 S ATOM 325 CE MET A 44 5.814 -4.206 -1.498 1.00 1.37 C ATOM 0 H MET A 44 4.164 -7.920 -2.416 1.00 0.34 H new ATOM 0 HA MET A 44 6.741 -8.461 -3.766 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.742 -7.151 -1.979 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.476 -6.207 -2.739 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.934 -7.046 -0.853 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.390 -7.611 -0.059 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.554 -3.206 -1.152 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.648 -4.143 -2.198 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.954 -4.652 -1.998 1.00 1.37 H new ATOM 335 N GLY A 45 5.450 -9.764 -1.056 1.00 0.32 N ATOM 336 CA GLY A 45 5.545 -10.884 -0.152 1.00 0.40 C ATOM 337 C GLY A 45 6.493 -10.576 0.976 1.00 0.37 C ATOM 338 O GLY A 45 7.373 -11.374 1.300 1.00 0.51 O ATOM 0 H GLY A 45 4.624 -9.180 -0.928 1.00 0.32 H new ATOM 0 HA2 GLY A 45 4.559 -11.119 0.249 1.00 0.40 H new ATOM 0 HA3 GLY A 45 5.889 -11.766 -0.692 1.00 0.40 H new ATOM 342 N GLY A 46 6.327 -9.397 1.553 1.00 0.32 N ATOM 343 CA GLY A 46 7.176 -8.971 2.638 1.00 0.40 C ATOM 344 C GLY A 46 7.126 -7.472 2.840 1.00 0.32 C ATOM 345 O GLY A 46 7.638 -6.710 2.024 1.00 0.30 O ATOM 0 H GLY A 46 5.611 -8.723 1.284 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.869 -9.471 3.557 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.203 -9.276 2.436 1.00 0.40 H new ATOM 349 N LEU A 47 6.508 -7.046 3.929 1.00 0.33 N ATOM 350 CA LEU A 47 6.395 -5.628 4.218 1.00 0.32 C ATOM 351 C LEU A 47 7.700 -4.944 3.888 1.00 0.29 C ATOM 352 O LEU A 47 7.725 -3.858 3.319 1.00 0.30 O ATOM 353 CB LEU A 47 6.063 -5.403 5.690 1.00 0.43 C ATOM 354 CG LEU A 47 5.832 -3.945 6.098 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.969 -3.225 5.074 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.190 -3.881 7.475 1.00 1.21 C ATOM 0 H LEU A 47 6.080 -7.658 4.623 1.00 0.33 H new ATOM 0 HA LEU A 47 5.591 -5.211 3.611 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.169 -5.977 5.935 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.876 -5.807 6.294 1.00 0.43 H new ATOM 0 HG LEU A 47 6.798 -3.442 6.138 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.819 -2.192 5.386 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.465 -3.243 4.103 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.003 -3.724 4.997 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.031 -2.839 7.754 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.233 -4.402 7.455 1.00 1.21 H new ATOM 0 HD23 LEU A 47 5.846 -4.356 8.205 1.00 1.21 H new ATOM 364 N GLN A 48 8.780 -5.592 4.264 1.00 0.36 N ATOM 365 CA GLN A 48 10.110 -5.072 4.006 1.00 0.41 C ATOM 366 C GLN A 48 10.200 -4.546 2.582 1.00 0.36 C ATOM 367 O GLN A 48 10.584 -3.396 2.352 1.00 0.38 O ATOM 368 CB GLN A 48 11.147 -6.166 4.209 1.00 0.57 C ATOM 369 CG GLN A 48 12.576 -5.672 4.089 1.00 0.76 C ATOM 370 CD GLN A 48 12.800 -4.337 4.776 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.195 -4.040 5.807 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.672 -3.523 4.206 1.00 2.02 N ATOM 0 H GLN A 48 8.765 -6.487 4.753 1.00 0.36 H new ATOM 0 HA GLN A 48 10.306 -4.257 4.703 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.006 -6.612 5.194 1.00 0.57 H new ATOM 0 HB3 GLN A 48 10.980 -6.955 3.475 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.249 -6.414 4.520 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.836 -5.580 3.034 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.152 -3.807 3.352 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.865 -2.611 4.620 1.00 2.02 H new ATOM 380 N GLY A 49 9.843 -5.394 1.630 1.00 0.44 N ATOM 381 CA GLY A 49 9.882 -4.999 0.241 1.00 0.51 C ATOM 382 C GLY A 49 9.188 -3.679 0.036 1.00 0.45 C ATOM 383 O GLY A 49 9.557 -2.892 -0.837 1.00 0.55 O ATOM 0 H GLY A 49 9.527 -6.349 1.796 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.918 -4.925 -0.091 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.405 -5.764 -0.372 1.00 0.51 H new ATOM 387 N LEU A 50 8.184 -3.447 0.853 1.00 0.37 N ATOM 388 CA LEU A 50 7.415 -2.220 0.800 1.00 0.43 C ATOM 389 C LEU A 50 8.121 -1.129 1.580 1.00 0.40 C ATOM 390 O LEU A 50 8.202 0.017 1.152 1.00 0.56 O ATOM 391 CB LEU A 50 6.022 -2.453 1.373 1.00 0.46 C ATOM 392 CG LEU A 50 5.364 -1.224 1.985 1.00 0.53 C ATOM 393 CD1 LEU A 50 5.278 -0.099 0.971 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.981 -1.565 2.511 1.00 0.59 C ATOM 0 H LEU A 50 7.877 -4.102 1.572 1.00 0.37 H new ATOM 0 HA LEU A 50 7.322 -1.906 -0.240 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.378 -2.834 0.580 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.084 -3.230 2.134 1.00 0.46 H new ATOM 0 HG LEU A 50 5.981 -0.890 2.819 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.805 0.769 1.430 1.00 0.70 H new ATOM 0 HD12 LEU A 50 6.281 0.168 0.638 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.687 -0.425 0.115 1.00 0.70 H new ATOM 0 HD21 LEU A 50 3.527 -0.674 2.945 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.359 -1.927 1.692 1.00 0.59 H new ATOM 0 HD23 LEU A 50 4.063 -2.339 3.274 1.00 0.59 H new ATOM 402 N ARG A 51 8.659 -1.509 2.714 1.00 0.31 N ATOM 403 CA ARG A 51 9.352 -0.571 3.573 1.00 0.40 C ATOM 404 C ARG A 51 10.262 0.317 2.755 1.00 0.42 C ATOM 405 O ARG A 51 10.279 1.543 2.912 1.00 0.61 O ATOM 406 CB ARG A 51 10.136 -1.319 4.645 1.00 0.46 C ATOM 407 CG ARG A 51 9.235 -2.041 5.622 1.00 0.70 C ATOM 408 CD ARG A 51 9.108 -1.267 6.920 1.00 0.88 C ATOM 409 NE ARG A 51 10.413 -0.960 7.496 1.00 1.60 N ATOM 410 CZ ARG A 51 10.693 0.179 8.116 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.734 1.067 8.330 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.920 0.413 8.555 1.00 3.08 N ATOM 0 H ARG A 51 8.631 -2.466 3.067 1.00 0.31 H new ATOM 0 HA ARG A 51 8.618 0.063 4.069 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.801 -2.039 4.168 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.766 -0.615 5.188 1.00 0.46 H new ATOM 0 HG2 ARG A 51 8.249 -2.179 5.179 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.635 -3.035 5.825 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.563 -0.340 6.739 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.523 -1.847 7.634 1.00 0.88 H new ATOM 0 HE ARG A 51 11.151 -1.660 7.418 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.782 0.875 8.018 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.947 1.943 8.807 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.653 -0.283 8.417 1.00 3.08 H new ATOM 0 HH22 ARG A 51 12.133 1.289 9.031 1.00 3.08 H new ATOM 424 N ASN A 52 11.004 -0.307 1.873 1.00 0.40 N ATOM 425 CA ASN A 52 11.915 0.414 1.001 1.00 0.51 C ATOM 426 C ASN A 52 11.134 1.029 -0.136 1.00 0.47 C ATOM 427 O ASN A 52 11.517 2.062 -0.692 1.00 0.65 O ATOM 428 CB ASN A 52 12.967 -0.524 0.429 1.00 0.68 C ATOM 429 CG ASN A 52 12.335 -1.720 -0.241 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.051 -2.747 0.540 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 12.099 -1.722 -1.451 1.00 1.39 N flip ATOM 0 H ASN A 52 10.999 -1.318 1.736 1.00 0.40 H new ATOM 0 HA ASN A 52 12.413 1.190 1.582 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.583 0.014 -0.291 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.629 -0.860 1.227 1.00 0.68 H new ATOM 0 HD21 ASN A 52 12.334 -0.907 -2.018 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.668 -2.538 -1.885 1.00 1.39 H new ATOM 437 N ALA A 53 10.035 0.379 -0.470 1.00 0.39 N ATOM 438 CA ALA A 53 9.177 0.824 -1.545 1.00 0.35 C ATOM 439 C ALA A 53 8.436 2.085 -1.159 1.00 0.32 C ATOM 440 O ALA A 53 7.903 2.199 -0.055 1.00 0.50 O ATOM 441 CB ALA A 53 8.179 -0.263 -1.917 1.00 0.38 C ATOM 0 H ALA A 53 9.715 -0.470 -0.003 1.00 0.39 H new ATOM 0 HA ALA A 53 9.808 1.039 -2.407 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.542 0.090 -2.728 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.716 -1.155 -2.240 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.563 -0.504 -1.050 1.00 0.38 H new ATOM 447 N SER A 54 8.408 3.033 -2.063 1.00 0.27 N ATOM 448 CA SER A 54 7.709 4.259 -1.832 1.00 0.28 C ATOM 449 C SER A 54 6.483 4.245 -2.719 1.00 0.22 C ATOM 450 O SER A 54 6.258 3.272 -3.443 1.00 0.26 O ATOM 451 CB SER A 54 8.620 5.450 -2.138 1.00 0.38 C ATOM 452 OG SER A 54 9.943 5.213 -1.673 1.00 0.86 O ATOM 0 H SER A 54 8.868 2.971 -2.971 1.00 0.27 H new ATOM 0 HA SER A 54 7.408 4.356 -0.789 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.636 5.634 -3.212 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.221 6.348 -1.667 1.00 0.38 H new ATOM 0 HG SER A 54 10.507 5.987 -1.881 1.00 0.86 H new ATOM 458 N VAL A 55 5.704 5.292 -2.690 1.00 0.23 N ATOM 459 CA VAL A 55 4.517 5.335 -3.507 1.00 0.23 C ATOM 460 C VAL A 55 4.863 4.862 -4.902 1.00 0.24 C ATOM 461 O VAL A 55 4.121 4.116 -5.532 1.00 0.28 O ATOM 462 CB VAL A 55 3.956 6.747 -3.595 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.139 6.899 -4.865 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.125 7.061 -2.367 1.00 0.35 C ATOM 0 H VAL A 55 5.865 6.120 -2.117 1.00 0.23 H new ATOM 0 HA VAL A 55 3.765 4.691 -3.052 1.00 0.23 H new ATOM 0 HB VAL A 55 4.780 7.459 -3.631 1.00 0.30 H new ATOM 0 HG11 VAL A 55 2.740 7.912 -4.922 1.00 0.37 H new ATOM 0 HG12 VAL A 55 3.774 6.710 -5.731 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.316 6.185 -4.856 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.730 8.074 -2.444 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.298 6.354 -2.297 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.748 6.981 -1.476 1.00 0.35 H new ATOM 470 N GLU A 56 6.012 5.304 -5.364 1.00 0.28 N ATOM 471 CA GLU A 56 6.501 4.946 -6.677 1.00 0.36 C ATOM 472 C GLU A 56 6.298 3.459 -6.938 1.00 0.35 C ATOM 473 O GLU A 56 5.806 3.062 -7.996 1.00 0.46 O ATOM 474 CB GLU A 56 7.983 5.290 -6.778 1.00 0.43 C ATOM 475 CG GLU A 56 8.832 4.625 -5.707 1.00 0.55 C ATOM 476 CD GLU A 56 10.288 5.025 -5.784 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.635 6.140 -5.333 1.00 1.90 O ATOM 478 OE2 GLU A 56 11.100 4.227 -6.297 1.00 1.37 O ATOM 0 H GLU A 56 6.633 5.921 -4.841 1.00 0.28 H new ATOM 0 HA GLU A 56 5.942 5.508 -7.426 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.351 4.992 -7.760 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.103 6.371 -6.707 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.439 4.886 -4.724 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.751 3.542 -5.805 1.00 0.55 H new ATOM 485 N GLU A 57 6.677 2.646 -5.964 1.00 0.29 N ATOM 486 CA GLU A 57 6.551 1.211 -6.075 1.00 0.34 C ATOM 487 C GLU A 57 5.179 0.763 -5.617 1.00 0.30 C ATOM 488 O GLU A 57 4.489 0.013 -6.306 1.00 0.36 O ATOM 489 CB GLU A 57 7.614 0.530 -5.224 1.00 0.39 C ATOM 490 CG GLU A 57 8.708 -0.121 -6.027 1.00 0.71 C ATOM 491 CD GLU A 57 8.192 -0.803 -7.275 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.631 -1.914 -7.154 1.00 1.54 O ATOM 493 OE2 GLU A 57 8.357 -0.246 -8.378 1.00 1.59 O ATOM 0 H GLU A 57 7.077 2.965 -5.082 1.00 0.29 H new ATOM 0 HA GLU A 57 6.685 0.932 -7.120 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.057 1.267 -4.554 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.137 -0.224 -4.598 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.444 0.632 -6.308 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.223 -0.853 -5.405 1.00 0.71 H new ATOM 500 N ILE A 58 4.790 1.228 -4.451 1.00 0.24 N ATOM 501 CA ILE A 58 3.513 0.879 -3.886 1.00 0.24 C ATOM 502 C ILE A 58 2.420 1.095 -4.911 1.00 0.27 C ATOM 503 O ILE A 58 1.416 0.400 -4.929 1.00 0.36 O ATOM 504 CB ILE A 58 3.220 1.721 -2.643 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.189 1.362 -1.525 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.794 1.502 -2.197 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.463 2.498 -0.565 1.00 0.30 C ATOM 0 H ILE A 58 5.349 1.855 -3.873 1.00 0.24 H new ATOM 0 HA ILE A 58 3.543 -0.172 -3.597 1.00 0.24 H new ATOM 0 HB ILE A 58 3.352 2.775 -2.889 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.788 0.516 -0.967 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.131 1.035 -1.965 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.593 2.105 -1.311 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.114 1.794 -2.997 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.645 0.449 -1.960 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.162 2.165 0.203 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.895 3.338 -1.109 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.530 2.811 -0.096 1.00 0.30 H new ATOM 514 N ALA A 59 2.637 2.057 -5.775 1.00 0.24 N ATOM 515 CA ALA A 59 1.681 2.378 -6.815 1.00 0.28 C ATOM 516 C ALA A 59 1.756 1.363 -7.940 1.00 0.34 C ATOM 517 O ALA A 59 1.529 1.689 -9.109 1.00 0.43 O ATOM 518 CB ALA A 59 1.930 3.778 -7.344 1.00 0.29 C ATOM 0 H ALA A 59 3.475 2.638 -5.780 1.00 0.24 H new ATOM 0 HA ALA A 59 0.679 2.341 -6.388 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.205 4.006 -8.125 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.827 4.498 -6.532 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.937 3.837 -7.756 1.00 0.29 H new ATOM 524 N LYS A 60 2.058 0.126 -7.584 1.00 0.34 N ATOM 525 CA LYS A 60 2.173 -0.945 -8.560 1.00 0.42 C ATOM 526 C LYS A 60 1.156 -2.022 -8.243 1.00 0.42 C ATOM 527 O LYS A 60 1.203 -3.128 -8.783 1.00 0.51 O ATOM 528 CB LYS A 60 3.584 -1.543 -8.552 1.00 0.49 C ATOM 529 CG LYS A 60 4.581 -0.794 -9.420 1.00 0.61 C ATOM 530 CD LYS A 60 4.467 0.708 -9.242 1.00 0.60 C ATOM 531 CE LYS A 60 5.427 1.449 -10.147 1.00 0.75 C ATOM 532 NZ LYS A 60 6.837 1.275 -9.725 1.00 1.10 N ATOM 0 H LYS A 60 2.229 -0.163 -6.621 1.00 0.34 H new ATOM 0 HA LYS A 60 1.982 -0.537 -9.553 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.953 -1.561 -7.527 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.530 -2.578 -8.890 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.593 -1.114 -9.170 1.00 0.61 H new ATOM 0 HG3 LYS A 60 4.415 -1.049 -10.467 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.446 1.024 -9.456 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.670 0.969 -8.203 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.309 1.092 -11.170 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.178 2.510 -10.148 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.459 1.344 -10.556 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 7.089 2.017 -9.042 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.954 0.342 -9.281 1.00 1.10 H new ATOM 546 N VAL A 61 0.232 -1.686 -7.366 1.00 0.39 N ATOM 547 CA VAL A 61 -0.797 -2.608 -6.952 1.00 0.43 C ATOM 548 C VAL A 61 -2.135 -2.129 -7.486 1.00 0.50 C ATOM 549 O VAL A 61 -2.182 -1.168 -8.253 1.00 0.58 O ATOM 550 CB VAL A 61 -0.845 -2.695 -5.413 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.354 -4.048 -4.920 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.023 -1.583 -4.804 1.00 0.35 C ATOM 0 H VAL A 61 0.176 -0.769 -6.924 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.577 -3.599 -7.348 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.883 -2.583 -5.100 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.400 -4.077 -3.831 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.985 -4.836 -5.331 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.675 -4.201 -5.244 1.00 0.54 H new ATOM 0 HG21 VAL A 61 -0.064 -1.654 -3.717 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.012 -1.672 -5.135 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.423 -0.620 -5.120 1.00 0.35 H new ATOM 558 N PRO A 62 -3.221 -2.814 -7.146 1.00 0.56 N ATOM 559 CA PRO A 62 -4.569 -2.421 -7.548 1.00 0.66 C ATOM 560 C PRO A 62 -4.798 -0.939 -7.242 1.00 0.71 C ATOM 561 O PRO A 62 -3.846 -0.165 -7.208 1.00 1.49 O ATOM 562 CB PRO A 62 -5.471 -3.335 -6.687 1.00 0.75 C ATOM 563 CG PRO A 62 -4.550 -3.962 -5.693 1.00 0.72 C ATOM 564 CD PRO A 62 -3.231 -4.045 -6.374 1.00 0.62 C ATOM 0 HA PRO A 62 -4.765 -2.533 -8.614 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.255 -2.762 -6.192 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.965 -4.090 -7.298 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.486 -3.363 -4.784 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.903 -4.950 -5.399 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.405 -4.090 -5.664 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.153 -4.927 -7.009 1.00 0.62 H new ATOM 572 N GLY A 63 -6.042 -0.539 -7.028 1.00 0.68 N ATOM 573 CA GLY A 63 -6.334 0.850 -6.717 1.00 0.65 C ATOM 574 C GLY A 63 -5.145 1.593 -6.126 1.00 0.48 C ATOM 575 O GLY A 63 -4.944 2.774 -6.409 1.00 0.52 O ATOM 0 H GLY A 63 -6.858 -1.150 -7.064 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.658 1.359 -7.625 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.166 0.891 -6.014 1.00 0.65 H new ATOM 579 N ILE A 64 -4.348 0.900 -5.322 1.00 0.39 N ATOM 580 CA ILE A 64 -3.179 1.491 -4.693 1.00 0.30 C ATOM 581 C ILE A 64 -2.273 2.136 -5.730 1.00 0.39 C ATOM 582 O ILE A 64 -1.318 1.524 -6.209 1.00 0.41 O ATOM 583 CB ILE A 64 -2.363 0.422 -3.950 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.297 -0.601 -3.314 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.468 1.067 -2.914 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.633 -1.493 -2.285 1.00 0.42 C ATOM 0 H ILE A 64 -4.495 -0.082 -5.090 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.537 2.245 -3.992 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.725 -0.099 -4.664 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.126 -0.075 -2.841 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.722 -1.226 -4.099 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.897 0.296 -2.396 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.783 1.759 -3.405 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -2.079 1.611 -2.194 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.366 -2.191 -1.882 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.822 -2.050 -2.755 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.232 -0.881 -1.477 1.00 0.42 H new ATOM 593 N SER A 65 -2.585 3.359 -6.090 1.00 0.58 N ATOM 594 CA SER A 65 -1.780 4.089 -7.046 1.00 0.80 C ATOM 595 C SER A 65 -1.157 5.294 -6.365 1.00 0.98 C ATOM 596 O SER A 65 0.064 5.452 -6.342 1.00 1.90 O ATOM 597 CB SER A 65 -2.636 4.515 -8.233 1.00 0.75 C ATOM 598 OG SER A 65 -2.100 4.037 -9.462 1.00 1.17 O ATOM 0 H SER A 65 -3.392 3.872 -5.735 1.00 0.58 H new ATOM 0 HA SER A 65 -0.982 3.447 -7.419 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.650 4.137 -8.106 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.703 5.603 -8.263 1.00 0.75 H new ATOM 0 HG SER A 65 -2.673 4.326 -10.203 1.00 1.17 H new ATOM 604 N GLN A 66 -1.996 6.134 -5.794 1.00 0.76 N ATOM 605 CA GLN A 66 -1.523 7.313 -5.093 1.00 0.75 C ATOM 606 C GLN A 66 -2.236 7.441 -3.757 1.00 0.61 C ATOM 607 O GLN A 66 -1.600 7.481 -2.710 1.00 0.69 O ATOM 608 CB GLN A 66 -1.744 8.569 -5.929 1.00 0.79 C ATOM 609 CG GLN A 66 -0.843 9.722 -5.529 1.00 1.07 C ATOM 610 CD GLN A 66 0.623 9.420 -5.760 1.00 1.20 C ATOM 611 OE1 GLN A 66 0.979 8.651 -6.654 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.484 10.028 -4.964 1.00 1.26 N ATOM 0 H GLN A 66 -3.010 6.023 -5.801 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.452 7.204 -4.920 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.575 8.332 -6.979 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.784 8.881 -5.836 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -1.121 10.610 -6.096 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.001 9.954 -4.476 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.148 10.658 -4.235 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.485 9.868 -5.078 1.00 1.26 H new ATOM 620 N GLY A 67 -3.555 7.471 -3.784 1.00 0.48 N ATOM 621 CA GLY A 67 -4.290 7.574 -2.546 1.00 0.48 C ATOM 622 C GLY A 67 -3.802 6.547 -1.552 1.00 0.41 C ATOM 623 O GLY A 67 -3.297 6.882 -0.483 1.00 0.55 O ATOM 0 H GLY A 67 -4.125 7.427 -4.629 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.174 8.575 -2.130 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.354 7.429 -2.735 1.00 0.48 H new ATOM 627 N LEU A 68 -3.928 5.289 -1.927 1.00 0.27 N ATOM 628 CA LEU A 68 -3.498 4.192 -1.087 1.00 0.24 C ATOM 629 C LEU A 68 -1.986 4.133 -1.056 1.00 0.19 C ATOM 630 O LEU A 68 -1.381 4.032 0.003 1.00 0.19 O ATOM 631 CB LEU A 68 -4.059 2.876 -1.627 1.00 0.27 C ATOM 632 CG LEU A 68 -4.407 1.830 -0.570 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.208 1.538 0.304 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.582 2.296 0.272 1.00 0.42 C ATOM 0 H LEU A 68 -4.330 5.001 -2.819 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.869 4.349 -0.074 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.956 3.094 -2.207 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.331 2.445 -2.314 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.692 0.909 -1.078 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.476 0.791 1.051 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.392 1.160 -0.312 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -2.891 2.453 0.804 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -5.817 1.539 1.020 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.325 3.231 0.770 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.449 2.453 -0.369 1.00 0.42 H new ATOM 642 N ALA A 69 -1.387 4.218 -2.223 1.00 0.19 N ATOM 643 CA ALA A 69 0.057 4.165 -2.325 1.00 0.18 C ATOM 644 C ALA A 69 0.672 5.051 -1.260 1.00 0.15 C ATOM 645 O ALA A 69 1.507 4.617 -0.471 1.00 0.20 O ATOM 646 CB ALA A 69 0.523 4.579 -3.711 1.00 0.24 C ATOM 0 H ALA A 69 -1.874 4.324 -3.113 1.00 0.19 H new ATOM 0 HA ALA A 69 0.384 3.138 -2.165 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.611 4.530 -3.759 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.096 3.906 -4.455 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.197 5.599 -3.915 1.00 0.24 H new ATOM 652 N GLU A 70 0.242 6.298 -1.238 1.00 0.18 N ATOM 653 CA GLU A 70 0.725 7.238 -0.253 1.00 0.21 C ATOM 654 C GLU A 70 0.352 6.737 1.131 1.00 0.21 C ATOM 655 O GLU A 70 1.166 6.733 2.049 1.00 0.25 O ATOM 656 CB GLU A 70 0.114 8.619 -0.472 1.00 0.28 C ATOM 657 CG GLU A 70 0.503 9.274 -1.783 1.00 0.39 C ATOM 658 CD GLU A 70 0.480 10.787 -1.702 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.343 11.337 -0.941 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.290 11.438 -2.398 1.00 1.10 O ATOM 0 H GLU A 70 -0.441 6.681 -1.892 1.00 0.18 H new ATOM 0 HA GLU A 70 1.808 7.321 -0.348 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.972 8.533 -0.430 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.414 9.270 0.349 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.501 8.943 -2.069 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.179 8.944 -2.567 1.00 0.39 H new ATOM 667 N LYS A 71 -0.882 6.274 1.250 1.00 0.23 N ATOM 668 CA LYS A 71 -1.394 5.777 2.507 1.00 0.28 C ATOM 669 C LYS A 71 -0.501 4.679 3.046 1.00 0.30 C ATOM 670 O LYS A 71 -0.332 4.522 4.260 1.00 0.41 O ATOM 671 CB LYS A 71 -2.817 5.269 2.300 1.00 0.32 C ATOM 672 CG LYS A 71 -3.836 6.388 2.179 1.00 0.52 C ATOM 673 CD LYS A 71 -3.151 7.741 2.026 1.00 0.42 C ATOM 674 CE LYS A 71 -4.090 8.789 1.471 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.038 9.287 2.498 1.00 1.08 N ATOM 0 H LYS A 71 -1.550 6.234 0.480 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.406 6.583 3.240 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.850 4.656 1.399 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.091 4.624 3.135 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.481 6.205 1.320 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.475 6.399 3.062 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.773 8.068 2.995 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.290 7.639 1.366 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.510 9.624 1.078 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.649 8.368 0.635 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.663 10.003 2.076 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.610 8.495 2.855 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -4.506 9.712 3.284 1.00 1.08 H new ATOM 689 N ILE A 72 0.060 3.917 2.136 1.00 0.23 N ATOM 690 CA ILE A 72 0.958 2.844 2.497 1.00 0.25 C ATOM 691 C ILE A 72 2.340 3.401 2.760 1.00 0.24 C ATOM 692 O ILE A 72 2.986 3.086 3.760 1.00 0.29 O ATOM 693 CB ILE A 72 1.042 1.797 1.378 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.357 1.345 0.988 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.886 0.607 1.795 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.375 0.082 0.167 1.00 0.34 C ATOM 0 H ILE A 72 -0.091 4.021 1.133 1.00 0.23 H new ATOM 0 HA ILE A 72 0.571 2.365 3.396 1.00 0.25 H new ATOM 0 HB ILE A 72 1.524 2.257 0.516 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.945 1.189 1.893 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -0.844 2.142 0.425 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.925 -0.115 0.980 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.896 0.942 2.031 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.444 0.138 2.674 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.405 -0.180 -0.074 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.185 0.239 -0.755 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.082 -0.728 0.735 1.00 0.34 H new ATOM 703 N PHE A 73 2.760 4.279 1.873 1.00 0.22 N ATOM 704 CA PHE A 73 4.074 4.884 1.973 1.00 0.25 C ATOM 705 C PHE A 73 4.240 5.596 3.305 1.00 0.31 C ATOM 706 O PHE A 73 5.277 5.486 3.957 1.00 0.41 O ATOM 707 CB PHE A 73 4.290 5.873 0.832 1.00 0.28 C ATOM 708 CG PHE A 73 5.621 6.564 0.890 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.792 5.827 0.863 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.700 7.943 0.977 1.00 0.54 C ATOM 711 CE1 PHE A 73 8.022 6.455 0.915 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.926 8.578 1.028 1.00 0.66 C ATOM 713 CZ PHE A 73 8.090 7.832 0.999 1.00 0.64 C ATOM 0 H PHE A 73 2.210 4.591 1.073 1.00 0.22 H new ATOM 0 HA PHE A 73 4.818 4.090 1.905 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.203 5.346 -0.118 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.498 6.622 0.855 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.744 4.750 0.801 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.793 8.529 1.005 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.929 5.870 0.890 1.00 0.66 H new ATOM 0 HE2 PHE A 73 6.975 9.655 1.090 1.00 0.66 H new ATOM 0 HZ PHE A 73 9.050 8.325 1.042 1.00 0.64 H new ATOM 723 N TRP A 74 3.210 6.316 3.709 1.00 0.34 N ATOM 724 CA TRP A 74 3.240 7.071 4.951 1.00 0.45 C ATOM 725 C TRP A 74 3.590 6.181 6.138 1.00 0.48 C ATOM 726 O TRP A 74 3.951 6.675 7.208 1.00 0.64 O ATOM 727 CB TRP A 74 1.900 7.772 5.184 1.00 0.59 C ATOM 728 CG TRP A 74 1.490 8.681 4.060 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.236 8.823 3.541 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.335 9.569 3.313 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.246 9.747 2.525 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.524 10.216 2.363 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.696 9.881 3.356 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.026 11.154 1.465 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.196 10.811 2.465 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.363 11.439 1.530 1.00 1.50 C ATOM 0 H TRP A 74 2.335 6.395 3.191 1.00 0.34 H new ATOM 0 HA TRP A 74 4.021 7.826 4.861 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.126 7.018 5.330 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.959 8.352 6.105 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.638 8.286 3.880 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.566 10.037 1.980 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.346 9.403 4.074 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.384 11.639 0.744 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.247 11.058 2.490 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.784 12.162 0.847 1.00 1.50 H new ATOM 747 N SER A 75 3.502 4.877 5.946 1.00 0.52 N ATOM 748 CA SER A 75 3.807 3.944 7.015 1.00 0.67 C ATOM 749 C SER A 75 5.308 3.689 7.127 1.00 0.76 C ATOM 750 O SER A 75 5.989 4.248 7.994 1.00 1.22 O ATOM 751 CB SER A 75 3.057 2.634 6.785 1.00 0.84 C ATOM 752 OG SER A 75 1.706 2.885 6.436 1.00 1.00 O ATOM 0 H SER A 75 3.224 4.443 5.066 1.00 0.52 H new ATOM 0 HA SER A 75 3.481 4.386 7.956 1.00 0.67 H new ATOM 0 HB2 SER A 75 3.543 2.065 5.992 1.00 0.84 H new ATOM 0 HB3 SER A 75 3.097 2.023 7.687 1.00 0.84 H new ATOM 0 HG SER A 75 1.638 3.022 5.468 1.00 1.00 H new ATOM 758 N LEU A 76 5.817 2.850 6.247 1.00 0.64 N ATOM 759 CA LEU A 76 7.233 2.502 6.240 1.00 0.84 C ATOM 760 C LEU A 76 8.099 3.715 6.018 1.00 1.07 C ATOM 761 O LEU A 76 8.722 4.221 6.947 1.00 1.45 O ATOM 762 CB LEU A 76 7.556 1.506 5.140 1.00 0.92 C ATOM 763 CG LEU A 76 6.469 1.289 4.095 1.00 0.74 C ATOM 764 CD1 LEU A 76 5.359 0.406 4.653 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.935 2.629 3.600 1.00 1.31 C ATOM 0 H LEU A 76 5.269 2.390 5.519 1.00 0.64 H new ATOM 0 HA LEU A 76 7.440 2.065 7.217 1.00 0.84 H new ATOM 0 HB2 LEU A 76 8.461 1.838 4.631 1.00 0.92 H new ATOM 0 HB3 LEU A 76 7.785 0.546 5.602 1.00 0.92 H new ATOM 0 HG LEU A 76 6.898 0.769 3.239 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.592 0.262 3.892 1.00 1.19 H new ATOM 0 HD12 LEU A 76 5.772 -0.561 4.939 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.918 0.885 5.527 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.159 2.458 2.854 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.516 3.186 4.438 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.748 3.202 3.154 1.00 1.31 H new