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= -4.34 K(o=-9.4,f=-15!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -5.08! C(o=-21!,f=-9.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0262 X(o=-0.026,f=-0.42) USER MOD Single : A 39 MET CE :methyl 173:sc= 0 (180deg=-0.0195) USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= -0.0192 (180deg=-0.192) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl -172:sc= -4.45! (180deg=-4.66!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 140:sc= -0.0204! (180deg=-2.02!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.28 K(o=-2.3,f=-4.3!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -115:sc= -1.05! USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.793 -6.129 3.809 1.00 1.11 N ATOM 147 CA LYS A 35 -6.333 -6.477 2.474 1.00 0.99 C ATOM 148 C LYS A 35 -5.473 -5.363 1.894 1.00 0.77 C ATOM 149 O LYS A 35 -4.438 -5.616 1.285 1.00 0.72 O ATOM 150 CB LYS A 35 -7.517 -6.768 1.550 1.00 1.27 C ATOM 151 CG LYS A 35 -8.600 -5.706 1.585 1.00 1.65 C ATOM 152 CD LYS A 35 -9.799 -6.121 0.753 1.00 2.10 C ATOM 153 CE LYS A 35 -10.934 -5.118 0.864 1.00 2.80 C ATOM 154 NZ LYS A 35 -12.162 -5.604 0.185 1.00 3.09 N ATOM 0 HA LYS A 35 -5.726 -7.379 2.551 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.152 -6.867 0.528 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.954 -7.728 1.827 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.911 -5.533 2.615 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.202 -4.763 1.210 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -9.501 -6.219 -0.291 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -10.146 -7.101 1.079 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -11.150 -4.927 1.915 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.626 -4.169 0.425 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -12.916 -4.894 0.281 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -11.962 -5.762 -0.823 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -12.470 -6.497 0.621 1.00 3.09 H new ATOM 168 N ARG A 36 -5.878 -4.126 2.125 1.00 0.85 N ATOM 169 CA ARG A 36 -5.160 -2.985 1.613 1.00 0.99 C ATOM 170 C ARG A 36 -3.663 -3.149 1.824 1.00 0.92 C ATOM 171 O ARG A 36 -2.881 -3.152 0.878 1.00 0.97 O ATOM 172 CB ARG A 36 -5.632 -1.745 2.348 1.00 1.30 C ATOM 173 CG ARG A 36 -5.205 -0.472 1.676 1.00 2.08 C ATOM 174 CD ARG A 36 -3.959 0.105 2.326 1.00 1.96 C ATOM 175 NE ARG A 36 -4.162 1.482 2.776 1.00 2.69 N ATOM 176 CZ ARG A 36 -3.247 2.202 3.432 1.00 3.46 C ATOM 177 NH1 ARG A 36 -2.032 1.706 3.649 1.00 3.76 N ATOM 178 NH2 ARG A 36 -3.539 3.425 3.859 1.00 4.32 N ATOM 0 H ARG A 36 -6.708 -3.891 2.669 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.352 -2.896 0.544 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -6.719 -1.764 2.422 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.243 -1.761 3.366 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -5.012 -0.663 0.620 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -6.014 0.257 1.725 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -3.673 -0.515 3.175 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -3.132 0.074 1.616 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.061 1.921 2.576 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -1.795 0.772 3.314 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -1.337 2.260 4.150 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -4.464 3.818 3.687 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -2.838 3.971 4.359 1.00 4.32 H new ATOM 190 N ARG A 37 -3.280 -3.300 3.072 1.00 0.98 N ATOM 191 CA ARG A 37 -1.884 -3.461 3.419 1.00 1.15 C ATOM 192 C ARG A 37 -1.360 -4.757 2.827 1.00 0.98 C ATOM 193 O ARG A 37 -0.189 -4.868 2.458 1.00 1.10 O ATOM 194 CB ARG A 37 -1.728 -3.454 4.934 1.00 1.43 C ATOM 195 CG ARG A 37 -2.312 -2.212 5.574 1.00 1.65 C ATOM 196 CD ARG A 37 -1.370 -1.040 5.418 1.00 2.38 C ATOM 197 NE ARG A 37 -0.074 -1.309 6.033 1.00 2.87 N ATOM 198 CZ ARG A 37 0.168 -1.182 7.336 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.783 -0.751 8.149 1.00 3.74 N ATOM 200 NH2 ARG A 37 1.361 -1.482 7.831 1.00 4.10 N ATOM 0 H ARG A 37 -3.918 -3.315 3.868 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.304 -2.634 3.010 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.215 -4.336 5.350 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.670 -3.525 5.187 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.272 -1.977 5.115 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.501 -2.396 6.632 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -1.233 -0.821 4.359 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -1.812 -0.153 5.872 1.00 2.38 H new ATOM 0 HE ARG A 37 0.691 -1.612 5.430 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -1.703 -0.515 7.778 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.596 -0.654 9.147 1.00 3.74 H new ATOM 0 HH21 ARG A 37 2.101 -1.813 7.212 1.00 4.10 H new ATOM 0 HH22 ARG A 37 1.538 -1.382 8.830 1.00 4.10 H new ATOM 212 N GLN A 38 -2.242 -5.735 2.738 1.00 0.83 N ATOM 213 CA GLN A 38 -1.882 -7.021 2.186 1.00 0.84 C ATOM 214 C GLN A 38 -1.652 -6.908 0.697 1.00 0.68 C ATOM 215 O GLN A 38 -0.957 -7.720 0.116 1.00 0.73 O ATOM 216 CB GLN A 38 -2.966 -8.051 2.455 1.00 0.91 C ATOM 217 CG GLN A 38 -3.124 -8.365 3.922 1.00 1.48 C ATOM 218 CD GLN A 38 -4.354 -9.200 4.209 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.782 -9.993 3.374 1.00 2.13 O ATOM 220 NE2 GLN A 38 -4.932 -9.024 5.387 1.00 2.29 N ATOM 0 H GLN A 38 -3.213 -5.660 3.042 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.961 -7.347 2.670 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.914 -7.684 2.063 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.731 -8.968 1.915 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -2.239 -8.895 4.274 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -3.182 -7.434 4.485 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.543 -8.355 6.051 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -5.766 -9.558 5.631 1.00 2.29 H new ATOM 228 N MET A 39 -2.234 -5.903 0.073 1.00 0.59 N ATOM 229 CA MET A 39 -2.059 -5.733 -1.355 1.00 0.57 C ATOM 230 C MET A 39 -0.578 -5.703 -1.680 1.00 0.45 C ATOM 231 O MET A 39 -0.101 -6.445 -2.537 1.00 0.46 O ATOM 232 CB MET A 39 -2.744 -4.452 -1.840 1.00 0.72 C ATOM 233 CG MET A 39 -4.247 -4.465 -1.640 1.00 0.86 C ATOM 234 SD MET A 39 -5.020 -2.883 -2.031 1.00 1.35 S ATOM 235 CE MET A 39 -6.751 -3.321 -1.900 1.00 2.17 C ATOM 0 H MET A 39 -2.823 -5.202 0.523 1.00 0.59 H new ATOM 0 HA MET A 39 -2.523 -6.573 -1.872 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.321 -3.599 -1.310 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.526 -4.310 -2.898 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.685 -5.242 -2.266 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.469 -4.726 -0.605 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.362 -2.423 -1.991 1.00 2.17 H new ATOM 0 HE2 MET A 39 -7.011 -4.019 -2.696 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.936 -3.789 -0.933 1.00 2.17 H new ATOM 245 N LEU A 40 0.149 -4.869 -0.957 1.00 0.43 N ATOM 246 CA LEU A 40 1.578 -4.736 -1.160 1.00 0.39 C ATOM 247 C LEU A 40 2.275 -6.050 -0.865 1.00 0.32 C ATOM 248 O LEU A 40 2.918 -6.645 -1.732 1.00 0.33 O ATOM 249 CB LEU A 40 2.131 -3.643 -0.260 1.00 0.51 C ATOM 250 CG LEU A 40 1.522 -2.270 -0.501 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.627 -1.897 -1.972 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.075 -2.242 -0.034 1.00 0.91 C ATOM 0 H LEU A 40 -0.230 -4.272 -0.222 1.00 0.43 H new ATOM 0 HA LEU A 40 1.760 -4.467 -2.201 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.964 -3.925 0.780 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.210 -3.580 -0.404 1.00 0.51 H new ATOM 0 HG LEU A 40 2.078 -1.533 0.078 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.187 -0.912 -2.130 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.676 -1.878 -2.269 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.093 -2.633 -2.573 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.346 -1.253 -0.213 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.500 -2.986 -0.585 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.032 -2.467 1.032 1.00 0.91 H new ATOM 260 N LEU A 41 2.132 -6.518 0.360 1.00 0.34 N ATOM 261 CA LEU A 41 2.755 -7.764 0.767 1.00 0.37 C ATOM 262 C LEU A 41 2.344 -8.897 -0.154 1.00 0.36 C ATOM 263 O LEU A 41 3.135 -9.785 -0.448 1.00 0.45 O ATOM 264 CB LEU A 41 2.401 -8.091 2.212 1.00 0.46 C ATOM 265 CG LEU A 41 3.341 -7.470 3.237 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.504 -8.406 3.523 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.859 -6.137 2.722 1.00 0.91 C ATOM 0 H LEU A 41 1.591 -6.055 1.090 1.00 0.34 H new ATOM 0 HA LEU A 41 3.836 -7.645 0.696 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.385 -7.750 2.412 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.405 -9.173 2.340 1.00 0.46 H new ATOM 0 HG LEU A 41 2.791 -7.305 4.164 1.00 0.61 H new ATOM 0 HD11 LEU A 41 5.167 -7.949 4.257 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.124 -9.349 3.915 1.00 0.99 H new ATOM 0 HD13 LEU A 41 5.056 -8.592 2.602 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.531 -5.698 3.460 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.398 -6.293 1.788 1.00 0.91 H new ATOM 0 HD23 LEU A 41 3.020 -5.463 2.549 1.00 0.91 H new ATOM 275 N LYS A 42 1.115 -8.857 -0.620 1.00 0.40 N ATOM 276 CA LYS A 42 0.621 -9.888 -1.513 1.00 0.48 C ATOM 277 C LYS A 42 1.138 -9.655 -2.918 1.00 0.46 C ATOM 278 O LYS A 42 1.210 -10.575 -3.737 1.00 0.55 O ATOM 279 CB LYS A 42 -0.904 -9.915 -1.503 1.00 0.59 C ATOM 280 CG LYS A 42 -1.473 -10.633 -0.291 1.00 0.75 C ATOM 281 CD LYS A 42 -0.662 -10.349 0.966 1.00 0.98 C ATOM 282 CE LYS A 42 -1.164 -11.160 2.147 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.907 -12.612 1.963 1.00 1.83 N ATOM 0 H LYS A 42 0.440 -8.126 -0.398 1.00 0.40 H new ATOM 0 HA LYS A 42 0.984 -10.855 -1.165 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -1.281 -8.892 -1.524 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -1.260 -10.404 -2.410 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.506 -10.321 -0.135 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -1.489 -11.707 -0.479 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.387 -10.581 0.784 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.717 -9.287 1.203 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.676 -10.816 3.059 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -2.233 -10.993 2.276 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -1.040 -13.106 2.869 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -1.570 -12.995 1.259 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.069 -12.753 1.632 1.00 1.83 H new ATOM 297 N TYR A 43 1.497 -8.416 -3.195 1.00 0.40 N ATOM 298 CA TYR A 43 2.013 -8.060 -4.503 1.00 0.42 C ATOM 299 C TYR A 43 3.498 -8.365 -4.596 1.00 0.42 C ATOM 300 O TYR A 43 3.996 -8.746 -5.653 1.00 0.55 O ATOM 301 CB TYR A 43 1.741 -6.586 -4.811 1.00 0.45 C ATOM 302 CG TYR A 43 0.892 -6.389 -6.046 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.433 -6.800 -6.076 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.417 -5.794 -7.186 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.212 -6.619 -7.202 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.644 -5.611 -8.315 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.672 -6.027 -8.316 1.00 0.93 C ATOM 308 OH TYR A 43 -1.440 -5.847 -9.447 1.00 1.17 O ATOM 0 H TYR A 43 1.441 -7.641 -2.534 1.00 0.40 H new ATOM 0 HA TYR A 43 1.495 -8.663 -5.249 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.242 -6.128 -3.957 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.690 -6.067 -4.942 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.863 -7.270 -5.204 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.447 -5.469 -7.189 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.242 -6.942 -7.206 1.00 0.86 H new ATOM 0 HE2 TYR A 43 1.067 -5.145 -9.193 1.00 0.96 H new ATOM 0 HH TYR A 43 -0.902 -5.412 -10.142 1.00 1.17 H new ATOM 318 N MET A 44 4.205 -8.212 -3.489 1.00 0.34 N ATOM 319 CA MET A 44 5.634 -8.475 -3.473 1.00 0.40 C ATOM 320 C MET A 44 5.969 -9.699 -2.624 1.00 0.39 C ATOM 321 O MET A 44 6.857 -10.488 -2.968 1.00 0.52 O ATOM 322 CB MET A 44 6.386 -7.256 -2.949 1.00 0.42 C ATOM 323 CG MET A 44 6.067 -6.918 -1.502 1.00 0.44 C ATOM 324 SD MET A 44 7.091 -5.577 -0.870 1.00 0.96 S ATOM 325 CE MET A 44 6.790 -4.322 -2.112 1.00 1.37 C ATOM 0 H MET A 44 3.816 -7.909 -2.596 1.00 0.34 H new ATOM 0 HA MET A 44 5.946 -8.681 -4.497 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.457 -7.432 -3.044 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.148 -6.396 -3.575 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.016 -6.639 -1.420 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.211 -7.804 -0.884 1.00 0.44 H new ATOM 0 HE1 MET A 44 7.460 -3.478 -1.946 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.971 -4.740 -3.102 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.756 -3.983 -2.044 1.00 1.37 H new ATOM 335 N GLY A 45 5.247 -9.866 -1.527 1.00 0.32 N ATOM 336 CA GLY A 45 5.491 -10.988 -0.642 1.00 0.40 C ATOM 337 C GLY A 45 6.611 -10.699 0.331 1.00 0.37 C ATOM 338 O GLY A 45 7.361 -11.599 0.724 1.00 0.51 O ATOM 0 H GLY A 45 4.494 -9.244 -1.232 1.00 0.32 H new ATOM 0 HA2 GLY A 45 4.580 -11.221 -0.090 1.00 0.40 H new ATOM 0 HA3 GLY A 45 5.740 -11.870 -1.232 1.00 0.40 H new ATOM 342 N GLY A 46 6.729 -9.447 0.741 1.00 0.32 N ATOM 343 CA GLY A 46 7.782 -9.081 1.659 1.00 0.40 C ATOM 344 C GLY A 46 7.645 -7.662 2.155 1.00 0.32 C ATOM 345 O GLY A 46 7.971 -6.713 1.445 1.00 0.30 O ATOM 0 H GLY A 46 6.118 -8.682 0.456 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.772 -9.763 2.509 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.747 -9.199 1.167 1.00 0.40 H new ATOM 349 N LEU A 47 7.175 -7.513 3.380 1.00 0.33 N ATOM 350 CA LEU A 47 6.984 -6.198 3.959 1.00 0.32 C ATOM 351 C LEU A 47 8.148 -5.292 3.649 1.00 0.29 C ATOM 352 O LEU A 47 7.983 -4.258 3.018 1.00 0.30 O ATOM 353 CB LEU A 47 6.816 -6.291 5.463 1.00 0.43 C ATOM 354 CG LEU A 47 6.809 -4.948 6.193 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.856 -3.978 5.515 1.00 1.30 C ATOM 356 CD2 LEU A 47 6.435 -5.132 7.656 1.00 1.21 C ATOM 0 H LEU A 47 6.919 -8.287 3.993 1.00 0.33 H new ATOM 0 HA LEU A 47 6.080 -5.779 3.518 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.882 -6.810 5.678 1.00 0.43 H new ATOM 0 HB3 LEU A 47 7.622 -6.904 5.867 1.00 0.43 H new ATOM 0 HG LEU A 47 7.815 -4.530 6.149 1.00 0.67 H new ATOM 0 HD11 LEU A 47 5.864 -3.027 6.048 1.00 1.30 H new ATOM 0 HD12 LEU A 47 6.172 -3.818 4.484 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.848 -4.391 5.526 1.00 1.30 H new ATOM 0 HD21 LEU A 47 6.436 -4.164 8.156 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.441 -5.575 7.725 1.00 1.21 H new ATOM 0 HD23 LEU A 47 7.159 -5.790 8.137 1.00 1.21 H new ATOM 364 N GLN A 48 9.328 -5.694 4.075 1.00 0.36 N ATOM 365 CA GLN A 48 10.516 -4.895 3.850 1.00 0.41 C ATOM 366 C GLN A 48 10.483 -4.293 2.462 1.00 0.36 C ATOM 367 O GLN A 48 10.439 -3.073 2.304 1.00 0.38 O ATOM 368 CB GLN A 48 11.772 -5.743 3.993 1.00 0.57 C ATOM 369 CG GLN A 48 13.044 -5.015 3.591 1.00 0.76 C ATOM 370 CD GLN A 48 13.137 -3.619 4.180 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.620 -3.352 5.263 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.789 -2.719 3.464 1.00 2.02 N ATOM 0 H GLN A 48 9.490 -6.567 4.578 1.00 0.36 H new ATOM 0 HA GLN A 48 10.534 -4.101 4.596 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.863 -6.072 5.028 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.667 -6.639 3.382 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.907 -5.598 3.913 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.091 -4.949 2.504 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.204 -2.982 2.570 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.877 -1.762 3.806 1.00 2.02 H new ATOM 380 N GLY A 49 10.474 -5.162 1.466 1.00 0.44 N ATOM 381 CA GLY A 49 10.461 -4.714 0.086 1.00 0.51 C ATOM 382 C GLY A 49 9.467 -3.599 -0.114 1.00 0.45 C ATOM 383 O GLY A 49 9.689 -2.675 -0.898 1.00 0.55 O ATOM 0 H GLY A 49 10.475 -6.175 1.586 1.00 0.44 H new ATOM 0 HA2 GLY A 49 11.457 -4.373 -0.198 1.00 0.51 H new ATOM 0 HA3 GLY A 49 10.211 -5.549 -0.568 1.00 0.51 H new ATOM 387 N LEU A 50 8.376 -3.688 0.610 1.00 0.37 N ATOM 388 CA LEU A 50 7.331 -2.688 0.539 1.00 0.43 C ATOM 389 C LEU A 50 7.705 -1.492 1.384 1.00 0.40 C ATOM 390 O LEU A 50 7.578 -0.344 0.968 1.00 0.56 O ATOM 391 CB LEU A 50 6.022 -3.270 1.053 1.00 0.46 C ATOM 392 CG LEU A 50 5.087 -2.261 1.717 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.534 -1.288 0.688 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.959 -2.974 2.436 1.00 0.59 C ATOM 0 H LEU A 50 8.186 -4.450 1.262 1.00 0.37 H new ATOM 0 HA LEU A 50 7.211 -2.379 -0.499 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.497 -3.737 0.220 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.249 -4.060 1.769 1.00 0.46 H new ATOM 0 HG LEU A 50 5.659 -1.695 2.452 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.870 -0.577 1.180 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.357 -0.750 0.217 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.978 -1.838 -0.071 1.00 0.70 H new ATOM 0 HD21 LEU A 50 3.303 -2.239 2.903 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.389 -3.567 1.721 1.00 0.59 H new ATOM 0 HD23 LEU A 50 4.373 -3.630 3.202 1.00 0.59 H new ATOM 402 N ARG A 51 8.232 -1.784 2.552 1.00 0.31 N ATOM 403 CA ARG A 51 8.586 -0.784 3.507 1.00 0.40 C ATOM 404 C ARG A 51 9.600 0.202 2.952 1.00 0.42 C ATOM 405 O ARG A 51 9.538 1.399 3.240 1.00 0.61 O ATOM 406 CB ARG A 51 9.087 -1.448 4.753 1.00 0.46 C ATOM 407 CG ARG A 51 10.447 -0.995 5.125 1.00 0.70 C ATOM 408 CD ARG A 51 10.853 -1.600 6.446 1.00 0.88 C ATOM 409 NE ARG A 51 12.183 -1.172 6.872 1.00 1.60 N ATOM 410 CZ ARG A 51 12.529 -0.978 8.137 1.00 2.23 C ATOM 411 NH1 ARG A 51 11.660 -1.225 9.108 1.00 2.53 N ATOM 412 NH2 ARG A 51 13.751 -0.558 8.437 1.00 3.08 N ATOM 0 H ARG A 51 8.425 -2.737 2.859 1.00 0.31 H new ATOM 0 HA ARG A 51 7.697 -0.200 3.746 1.00 0.40 H new ATOM 0 HB2 ARG A 51 8.400 -1.240 5.574 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.093 -2.528 4.609 1.00 0.46 H new ATOM 0 HG2 ARG A 51 11.159 -1.282 4.351 1.00 0.70 H new ATOM 0 HG3 ARG A 51 10.471 0.093 5.192 1.00 0.70 H new ATOM 0 HD2 ARG A 51 10.124 -1.323 7.208 1.00 0.88 H new ATOM 0 HD3 ARG A 51 10.833 -2.687 6.366 1.00 0.88 H new ATOM 0 HE ARG A 51 12.888 -1.013 6.153 1.00 1.60 H new ATOM 0 HH11 ARG A 51 10.725 -1.564 8.882 1.00 2.53 H new ATOM 0 HH12 ARG A 51 11.927 -1.076 10.081 1.00 2.53 H new ATOM 0 HH21 ARG A 51 14.427 -0.383 7.694 1.00 3.08 H new ATOM 0 HH22 ARG A 51 14.014 -0.410 9.411 1.00 3.08 H new ATOM 424 N ASN A 52 10.546 -0.299 2.175 1.00 0.40 N ATOM 425 CA ASN A 52 11.541 0.569 1.559 1.00 0.51 C ATOM 426 C ASN A 52 10.965 1.113 0.280 1.00 0.47 C ATOM 427 O ASN A 52 11.559 1.961 -0.387 1.00 0.65 O ATOM 428 CB ASN A 52 12.846 -0.161 1.249 1.00 0.68 C ATOM 429 CG ASN A 52 12.622 -1.486 0.557 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.350 -2.510 1.344 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 12.691 -1.590 -0.672 1.00 1.39 N flip ATOM 0 H ASN A 52 10.648 -1.290 1.956 1.00 0.40 H new ATOM 0 HA ASN A 52 11.777 1.366 2.264 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.471 0.472 0.619 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.394 -0.328 2.177 1.00 0.68 H new ATOM 0 HD21 ASN A 52 12.904 -0.771 -1.242 1.00 1.39 H new ATOM 0 HD22 ASN A 52 12.535 -2.495 -1.117 1.00 1.39 H new ATOM 437 N ALA A 53 9.802 0.598 -0.064 1.00 0.39 N ATOM 438 CA ALA A 53 9.112 1.027 -1.254 1.00 0.35 C ATOM 439 C ALA A 53 8.392 2.328 -0.972 1.00 0.32 C ATOM 440 O ALA A 53 7.770 2.493 0.080 1.00 0.50 O ATOM 441 CB ALA A 53 8.127 -0.033 -1.721 1.00 0.38 C ATOM 0 H ALA A 53 9.316 -0.122 0.470 1.00 0.39 H new ATOM 0 HA ALA A 53 9.840 1.180 -2.050 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.619 0.314 -2.621 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.663 -0.956 -1.940 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.392 -0.217 -0.937 1.00 0.38 H new ATOM 447 N SER A 54 8.504 3.261 -1.888 1.00 0.27 N ATOM 448 CA SER A 54 7.856 4.529 -1.731 1.00 0.28 C ATOM 449 C SER A 54 6.604 4.545 -2.583 1.00 0.22 C ATOM 450 O SER A 54 6.311 3.574 -3.284 1.00 0.26 O ATOM 451 CB SER A 54 8.813 5.649 -2.132 1.00 0.38 C ATOM 452 OG SER A 54 10.117 5.385 -1.630 1.00 0.86 O ATOM 0 H SER A 54 9.040 3.159 -2.750 1.00 0.27 H new ATOM 0 HA SER A 54 7.575 4.686 -0.690 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.845 5.738 -3.218 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.452 6.602 -1.744 1.00 0.38 H new ATOM 0 HG SER A 54 10.722 6.109 -1.895 1.00 0.86 H new ATOM 458 N VAL A 55 5.884 5.635 -2.527 1.00 0.23 N ATOM 459 CA VAL A 55 4.667 5.771 -3.283 1.00 0.23 C ATOM 460 C VAL A 55 4.875 5.230 -4.676 1.00 0.24 C ATOM 461 O VAL A 55 4.000 4.594 -5.255 1.00 0.28 O ATOM 462 CB VAL A 55 4.271 7.244 -3.371 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.719 7.561 -4.746 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.274 7.597 -2.287 1.00 0.35 C ATOM 0 H VAL A 55 6.123 6.448 -1.960 1.00 0.23 H new ATOM 0 HA VAL A 55 3.875 5.212 -2.785 1.00 0.23 H new ATOM 0 HB VAL A 55 5.162 7.853 -3.215 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.441 8.614 -4.793 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.478 7.352 -5.500 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.840 6.945 -4.936 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.006 8.650 -2.368 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.379 6.985 -2.402 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.718 7.410 -1.309 1.00 0.35 H new ATOM 470 N GLU A 56 6.058 5.474 -5.188 1.00 0.28 N ATOM 471 CA GLU A 56 6.424 5.046 -6.513 1.00 0.36 C ATOM 472 C GLU A 56 6.209 3.552 -6.676 1.00 0.35 C ATOM 473 O GLU A 56 5.541 3.107 -7.600 1.00 0.46 O ATOM 474 CB GLU A 56 7.881 5.399 -6.770 1.00 0.43 C ATOM 475 CG GLU A 56 8.802 5.043 -5.619 1.00 0.55 C ATOM 476 CD GLU A 56 10.040 5.908 -5.589 1.00 1.07 C ATOM 477 OE1 GLU A 56 9.961 7.046 -5.080 1.00 1.90 O ATOM 478 OE2 GLU A 56 11.106 5.447 -6.057 1.00 1.37 O ATOM 0 H GLU A 56 6.795 5.977 -4.694 1.00 0.28 H new ATOM 0 HA GLU A 56 5.791 5.558 -7.238 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.219 4.882 -7.668 1.00 0.43 H new ATOM 0 HB3 GLU A 56 7.958 6.468 -6.969 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.263 5.151 -4.678 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.094 3.996 -5.701 1.00 0.55 H new ATOM 485 N GLU A 57 6.762 2.787 -5.759 1.00 0.29 N ATOM 486 CA GLU A 57 6.648 1.354 -5.800 1.00 0.34 C ATOM 487 C GLU A 57 5.266 0.938 -5.361 1.00 0.30 C ATOM 488 O GLU A 57 4.570 0.186 -6.043 1.00 0.36 O ATOM 489 CB GLU A 57 7.672 0.748 -4.865 1.00 0.39 C ATOM 490 CG GLU A 57 8.837 0.097 -5.573 1.00 0.71 C ATOM 491 CD GLU A 57 9.298 0.887 -6.773 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.768 0.657 -7.881 1.00 1.54 O ATOM 493 OE2 GLU A 57 10.195 1.746 -6.617 1.00 1.59 O ATOM 0 H GLU A 57 7.300 3.144 -4.969 1.00 0.29 H new ATOM 0 HA GLU A 57 6.822 1.006 -6.818 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.051 1.527 -4.203 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.181 0.006 -4.236 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.666 -0.014 -4.875 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.551 -0.906 -5.890 1.00 0.71 H new ATOM 500 N ILE A 58 4.878 1.444 -4.210 1.00 0.24 N ATOM 501 CA ILE A 58 3.593 1.139 -3.649 1.00 0.24 C ATOM 502 C ILE A 58 2.498 1.432 -4.657 1.00 0.27 C ATOM 503 O ILE A 58 1.439 0.824 -4.637 1.00 0.36 O ATOM 504 CB ILE A 58 3.346 1.961 -2.381 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.326 1.564 -1.275 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.924 1.767 -1.922 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.532 2.640 -0.234 1.00 0.30 C ATOM 0 H ILE A 58 5.446 2.075 -3.644 1.00 0.24 H new ATOM 0 HA ILE A 58 3.579 0.079 -3.393 1.00 0.24 H new ATOM 0 HB ILE A 58 3.508 3.015 -2.608 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.961 0.661 -0.785 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.288 1.316 -1.725 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.750 2.353 -1.019 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.241 2.096 -2.705 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.751 0.712 -1.709 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.239 2.288 0.518 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.926 3.537 -0.711 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.580 2.872 0.243 1.00 0.30 H new ATOM 514 N ALA A 59 2.759 2.374 -5.536 1.00 0.24 N ATOM 515 CA ALA A 59 1.794 2.745 -6.555 1.00 0.28 C ATOM 516 C ALA A 59 1.810 1.763 -7.725 1.00 0.34 C ATOM 517 O ALA A 59 1.545 2.142 -8.867 1.00 0.43 O ATOM 518 CB ALA A 59 2.069 4.159 -7.036 1.00 0.29 C ATOM 0 H ALA A 59 3.632 2.900 -5.568 1.00 0.24 H new ATOM 0 HA ALA A 59 0.799 2.707 -6.112 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.341 4.431 -7.801 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.990 4.851 -6.197 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.073 4.212 -7.456 1.00 0.29 H new ATOM 524 N LYS A 60 2.106 0.503 -7.436 1.00 0.34 N ATOM 525 CA LYS A 60 2.156 -0.529 -8.465 1.00 0.42 C ATOM 526 C LYS A 60 1.331 -1.724 -8.027 1.00 0.42 C ATOM 527 O LYS A 60 1.688 -2.880 -8.277 1.00 0.51 O ATOM 528 CB LYS A 60 3.592 -0.963 -8.720 1.00 0.49 C ATOM 529 CG LYS A 60 4.313 -0.124 -9.762 1.00 0.61 C ATOM 530 CD LYS A 60 4.650 1.260 -9.240 1.00 0.60 C ATOM 531 CE LYS A 60 5.404 2.078 -10.281 1.00 0.75 C ATOM 532 NZ LYS A 60 5.653 3.472 -9.828 1.00 1.10 N ATOM 0 H LYS A 60 2.316 0.169 -6.495 1.00 0.34 H new ATOM 0 HA LYS A 60 1.747 -0.121 -9.389 1.00 0.42 H new ATOM 0 HB2 LYS A 60 4.147 -0.917 -7.783 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.595 -2.005 -9.041 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.229 -0.631 -10.065 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.689 -0.035 -10.651 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.733 1.779 -8.962 1.00 0.60 H new ATOM 0 HD3 LYS A 60 5.254 1.173 -8.337 1.00 0.60 H new ATOM 0 HE2 LYS A 60 6.356 1.594 -10.501 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.833 2.096 -11.209 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.609 3.765 -10.115 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 4.952 4.108 -10.259 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 5.573 3.520 -8.792 1.00 1.10 H new ATOM 546 N VAL A 61 0.224 -1.423 -7.388 1.00 0.39 N ATOM 547 CA VAL A 61 -0.679 -2.436 -6.859 1.00 0.43 C ATOM 548 C VAL A 61 -2.113 -2.130 -7.293 1.00 0.50 C ATOM 549 O VAL A 61 -2.312 -1.308 -8.185 1.00 0.58 O ATOM 550 CB VAL A 61 -0.564 -2.458 -5.319 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.017 -3.792 -4.830 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.327 -1.330 -4.854 1.00 0.35 C ATOM 0 H VAL A 61 -0.083 -0.465 -7.216 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.408 -3.417 -7.249 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.561 -2.326 -4.899 1.00 0.43 H new ATOM 0 HG11 VAL A 61 0.054 -3.780 -3.742 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.685 -4.595 -5.141 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.973 -3.958 -5.256 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.404 -1.351 -3.767 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.319 -1.447 -5.290 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.098 -0.377 -5.169 1.00 0.35 H new ATOM 558 N PRO A 62 -3.115 -2.839 -6.742 1.00 0.56 N ATOM 559 CA PRO A 62 -4.535 -2.605 -7.044 1.00 0.66 C ATOM 560 C PRO A 62 -4.868 -1.104 -7.017 1.00 0.71 C ATOM 561 O PRO A 62 -4.029 -0.281 -7.381 1.00 1.49 O ATOM 562 CB PRO A 62 -5.272 -3.372 -5.918 1.00 0.75 C ATOM 563 CG PRO A 62 -4.212 -3.947 -5.036 1.00 0.72 C ATOM 564 CD PRO A 62 -2.951 -3.964 -5.831 1.00 0.62 C ATOM 0 HA PRO A 62 -4.822 -2.942 -8.040 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -5.925 -2.704 -5.356 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.902 -4.159 -6.332 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.092 -3.347 -4.134 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.480 -4.954 -4.715 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.073 -3.843 -5.196 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -2.828 -4.903 -6.370 1.00 0.62 H new ATOM 572 N GLY A 63 -6.090 -0.742 -6.631 1.00 0.68 N ATOM 573 CA GLY A 63 -6.443 0.668 -6.551 1.00 0.65 C ATOM 574 C GLY A 63 -5.236 1.517 -6.213 1.00 0.48 C ATOM 575 O GLY A 63 -5.167 2.698 -6.568 1.00 0.52 O ATOM 0 H GLY A 63 -6.835 -1.390 -6.375 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.865 0.994 -7.501 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.214 0.810 -5.794 1.00 0.65 H new ATOM 579 N ILE A 64 -4.295 0.917 -5.507 1.00 0.39 N ATOM 580 CA ILE A 64 -3.074 1.591 -5.136 1.00 0.30 C ATOM 581 C ILE A 64 -2.353 2.086 -6.382 1.00 0.39 C ATOM 582 O ILE A 64 -1.410 1.459 -6.871 1.00 0.41 O ATOM 583 CB ILE A 64 -2.136 0.651 -4.365 1.00 0.30 C ATOM 584 CG1 ILE A 64 -2.938 -0.312 -3.483 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.158 1.457 -3.534 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.080 -1.190 -2.599 1.00 0.42 C ATOM 0 H ILE A 64 -4.359 -0.046 -5.178 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.340 2.432 -4.496 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.572 0.056 -5.083 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.617 0.265 -2.856 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.554 -0.946 -4.121 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.498 0.780 -2.991 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.565 2.096 -4.188 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.707 2.075 -2.824 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -2.719 -1.844 -2.005 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.419 -1.795 -3.219 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.483 -0.565 -1.935 1.00 0.42 H new ATOM 593 N SER A 65 -2.792 3.221 -6.875 1.00 0.58 N ATOM 594 CA SER A 65 -2.210 3.830 -8.053 1.00 0.80 C ATOM 595 C SER A 65 -1.316 4.988 -7.658 1.00 0.98 C ATOM 596 O SER A 65 -0.305 5.261 -8.300 1.00 1.90 O ATOM 597 CB SER A 65 -3.324 4.320 -8.964 1.00 0.75 C ATOM 598 OG SER A 65 -3.496 3.457 -10.073 1.00 1.17 O ATOM 0 H SER A 65 -3.564 3.751 -6.471 1.00 0.58 H new ATOM 0 HA SER A 65 -1.606 3.091 -8.580 1.00 0.80 H new ATOM 0 HB2 SER A 65 -4.256 4.384 -8.402 1.00 0.75 H new ATOM 0 HB3 SER A 65 -3.094 5.326 -9.315 1.00 0.75 H new ATOM 0 HG SER A 65 -4.220 3.795 -10.641 1.00 1.17 H new ATOM 604 N GLN A 66 -1.707 5.662 -6.595 1.00 0.76 N ATOM 605 CA GLN A 66 -0.956 6.793 -6.086 1.00 0.75 C ATOM 606 C GLN A 66 -1.480 7.171 -4.719 1.00 0.61 C ATOM 607 O GLN A 66 -0.745 7.152 -3.739 1.00 0.69 O ATOM 608 CB GLN A 66 -1.073 7.985 -7.036 1.00 0.79 C ATOM 609 CG GLN A 66 0.226 8.346 -7.734 1.00 1.07 C ATOM 610 CD GLN A 66 1.310 8.786 -6.771 1.00 1.20 C ATOM 611 OE1 GLN A 66 2.503 8.632 -7.045 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.912 9.343 -5.640 1.00 1.26 N ATOM 0 H GLN A 66 -2.549 5.443 -6.062 1.00 0.76 H new ATOM 0 HA GLN A 66 0.095 6.514 -6.010 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.829 7.764 -7.789 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.425 8.851 -6.475 1.00 0.79 H new ATOM 0 HG2 GLN A 66 0.579 7.485 -8.302 1.00 1.07 H new ATOM 0 HG3 GLN A 66 0.038 9.145 -8.451 1.00 1.07 H new ATOM 0 HE21 GLN A 66 -0.084 9.453 -5.449 1.00 1.26 H new ATOM 0 HE22 GLN A 66 1.601 9.662 -4.959 1.00 1.26 H new ATOM 620 N GLY A 67 -2.771 7.456 -4.644 1.00 0.48 N ATOM 621 CA GLY A 67 -3.349 7.833 -3.373 1.00 0.48 C ATOM 622 C GLY A 67 -3.106 6.769 -2.329 1.00 0.41 C ATOM 623 O GLY A 67 -2.421 7.005 -1.331 1.00 0.55 O ATOM 0 H GLY A 67 -3.421 7.434 -5.430 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -2.920 8.778 -3.041 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.421 7.994 -3.491 1.00 0.48 H new ATOM 627 N LEU A 68 -3.646 5.588 -2.570 1.00 0.27 N ATOM 628 CA LEU A 68 -3.458 4.475 -1.673 1.00 0.24 C ATOM 629 C LEU A 68 -1.983 4.311 -1.442 1.00 0.19 C ATOM 630 O LEU A 68 -1.529 4.085 -0.328 1.00 0.19 O ATOM 631 CB LEU A 68 -4.033 3.201 -2.287 1.00 0.27 C ATOM 632 CG LEU A 68 -4.548 2.162 -1.296 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.495 1.865 -0.262 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.825 2.634 -0.631 1.00 0.42 C ATOM 0 H LEU A 68 -4.221 5.380 -3.386 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.972 4.661 -0.730 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.851 3.478 -2.953 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.263 2.737 -2.904 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.772 1.247 -1.844 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.874 1.122 0.440 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.602 1.478 -0.753 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.246 2.779 0.277 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.172 1.875 0.071 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.634 3.564 -0.095 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.589 2.803 -1.390 1.00 0.42 H new ATOM 642 N ALA A 69 -1.237 4.429 -2.517 1.00 0.19 N ATOM 643 CA ALA A 69 0.200 4.320 -2.433 1.00 0.18 C ATOM 644 C ALA A 69 0.726 5.200 -1.309 1.00 0.15 C ATOM 645 O ALA A 69 1.399 4.722 -0.400 1.00 0.20 O ATOM 646 CB ALA A 69 0.856 4.676 -3.759 1.00 0.24 C ATOM 0 H ALA A 69 -1.600 4.600 -3.455 1.00 0.19 H new ATOM 0 HA ALA A 69 0.455 3.284 -2.210 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.938 4.585 -3.666 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.500 3.998 -4.535 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.600 5.701 -4.028 1.00 0.24 H new ATOM 652 N GLU A 70 0.410 6.487 -1.366 1.00 0.18 N ATOM 653 CA GLU A 70 0.845 7.409 -0.330 1.00 0.21 C ATOM 654 C GLU A 70 0.331 6.911 1.004 1.00 0.21 C ATOM 655 O GLU A 70 1.062 6.821 1.989 1.00 0.25 O ATOM 656 CB GLU A 70 0.313 8.823 -0.589 1.00 0.28 C ATOM 657 CG GLU A 70 0.247 9.192 -2.052 1.00 0.39 C ATOM 658 CD GLU A 70 -0.191 10.620 -2.279 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.942 11.161 -1.438 1.00 0.81 O ATOM 660 OE2 GLU A 70 0.183 11.206 -3.319 1.00 1.10 O ATOM 0 H GLU A 70 -0.141 6.912 -2.112 1.00 0.18 H new ATOM 0 HA GLU A 70 1.934 7.454 -0.329 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.684 8.911 -0.157 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.949 9.541 -0.071 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.227 9.042 -2.504 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.445 8.520 -2.560 1.00 0.39 H new ATOM 667 N LYS A 71 -0.942 6.570 1.005 1.00 0.23 N ATOM 668 CA LYS A 71 -1.607 6.078 2.184 1.00 0.28 C ATOM 669 C LYS A 71 -0.793 4.955 2.803 1.00 0.30 C ATOM 670 O LYS A 71 -0.590 4.900 4.016 1.00 0.41 O ATOM 671 CB LYS A 71 -2.999 5.596 1.796 1.00 0.32 C ATOM 672 CG LYS A 71 -3.882 6.673 1.166 1.00 0.52 C ATOM 673 CD LYS A 71 -3.289 8.074 1.287 1.00 0.42 C ATOM 674 CE LYS A 71 -3.945 9.043 0.312 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.365 9.311 0.658 1.00 1.08 N ATOM 0 H LYS A 71 -1.542 6.628 0.182 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.700 6.872 2.925 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.902 4.766 1.096 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.497 5.207 2.684 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.036 6.439 0.113 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.862 6.657 1.643 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.418 8.438 2.306 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.217 8.034 1.096 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.391 9.981 0.307 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -3.889 8.634 -0.697 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.771 9.975 -0.032 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.901 8.420 0.638 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.418 9.726 1.610 1.00 1.08 H new ATOM 689 N ILE A 72 -0.322 4.068 1.949 1.00 0.23 N ATOM 690 CA ILE A 72 0.491 2.945 2.372 1.00 0.25 C ATOM 691 C ILE A 72 1.838 3.443 2.825 1.00 0.24 C ATOM 692 O ILE A 72 2.358 3.032 3.862 1.00 0.29 O ATOM 693 CB ILE A 72 0.690 1.959 1.213 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.655 1.443 0.749 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.591 0.805 1.611 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.614 0.818 -0.624 1.00 0.34 C ATOM 0 H ILE A 72 -0.492 4.105 0.944 1.00 0.23 H new ATOM 0 HA ILE A 72 -0.018 2.437 3.191 1.00 0.25 H new ATOM 0 HB ILE A 72 1.179 2.487 0.394 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.020 0.707 1.465 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.370 2.266 0.745 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.709 0.127 0.766 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.567 1.190 1.906 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.145 0.267 2.448 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.611 0.469 -0.895 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.278 1.558 -1.351 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.077 -0.025 -0.619 1.00 0.34 H new ATOM 703 N PHE A 73 2.385 4.353 2.044 1.00 0.22 N ATOM 704 CA PHE A 73 3.678 4.920 2.360 1.00 0.25 C ATOM 705 C PHE A 73 3.656 5.452 3.782 1.00 0.31 C ATOM 706 O PHE A 73 4.624 5.302 4.531 1.00 0.41 O ATOM 707 CB PHE A 73 4.047 6.040 1.393 1.00 0.28 C ATOM 708 CG PHE A 73 5.308 6.747 1.786 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.546 6.258 1.405 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.253 7.894 2.558 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.708 6.904 1.785 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.407 8.541 2.946 1.00 0.66 C ATOM 713 CZ PHE A 73 7.637 8.048 2.558 1.00 0.64 C ATOM 0 H PHE A 73 1.957 4.713 1.191 1.00 0.22 H new ATOM 0 HA PHE A 73 4.431 4.137 2.265 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.164 5.627 0.391 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.230 6.760 1.348 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.605 5.362 0.804 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.294 8.287 2.861 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.668 6.516 1.479 1.00 0.66 H new ATOM 0 HE2 PHE A 73 6.349 9.433 3.553 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.542 8.555 2.858 1.00 0.64 H new ATOM 723 N TRP A 74 2.541 6.066 4.150 1.00 0.34 N ATOM 724 CA TRP A 74 2.379 6.614 5.484 1.00 0.45 C ATOM 725 C TRP A 74 2.279 5.491 6.507 1.00 0.48 C ATOM 726 O TRP A 74 2.911 5.536 7.562 1.00 0.64 O ATOM 727 CB TRP A 74 1.119 7.484 5.582 1.00 0.59 C ATOM 728 CG TRP A 74 1.000 8.539 4.521 1.00 0.71 C ATOM 729 CD1 TRP A 74 -0.117 8.840 3.799 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.018 9.446 4.079 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.146 9.857 2.916 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.449 10.246 3.067 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.357 9.653 4.422 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.166 11.239 2.413 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.067 10.641 3.770 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.472 11.419 2.772 1.00 1.50 C ATOM 0 H TRP A 74 1.734 6.196 3.540 1.00 0.34 H new ATOM 0 HA TRP A 74 3.253 7.232 5.691 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.243 6.837 5.532 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.103 7.967 6.559 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -1.072 8.348 3.907 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.520 10.257 2.256 1.00 1.04 H new ATOM 0 HE3 TRP A 74 3.828 9.050 5.184 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.708 11.848 1.648 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.099 10.816 4.035 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.057 12.178 2.274 1.00 1.50 H new ATOM 747 N SER A 75 1.496 4.476 6.179 1.00 0.52 N ATOM 748 CA SER A 75 1.293 3.353 7.082 1.00 0.67 C ATOM 749 C SER A 75 2.589 2.589 7.346 1.00 0.76 C ATOM 750 O SER A 75 2.853 2.166 8.473 1.00 1.22 O ATOM 751 CB SER A 75 0.237 2.411 6.505 1.00 0.84 C ATOM 752 OG SER A 75 -0.492 3.037 5.457 1.00 1.00 O ATOM 0 H SER A 75 0.991 4.406 5.296 1.00 0.52 H new ATOM 0 HA SER A 75 0.950 3.752 8.036 1.00 0.67 H new ATOM 0 HB2 SER A 75 0.718 1.508 6.128 1.00 0.84 H new ATOM 0 HB3 SER A 75 -0.448 2.102 7.294 1.00 0.84 H new ATOM 0 HG SER A 75 -1.429 3.139 5.726 1.00 1.00 H new ATOM 758 N LEU A 76 3.397 2.431 6.313 1.00 0.64 N ATOM 759 CA LEU A 76 4.638 1.697 6.410 1.00 0.84 C ATOM 760 C LEU A 76 5.510 2.108 7.574 1.00 1.07 C ATOM 761 O LEU A 76 5.414 1.588 8.687 1.00 1.45 O ATOM 762 CB LEU A 76 5.447 1.958 5.174 1.00 0.92 C ATOM 763 CG LEU A 76 5.424 0.910 4.106 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.043 0.786 3.486 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.451 1.329 3.104 1.00 1.31 C ATOM 0 H LEU A 76 3.208 2.809 5.385 1.00 0.64 H new ATOM 0 HA LEU A 76 4.356 0.652 6.542 1.00 0.84 H new ATOM 0 HB2 LEU A 76 5.101 2.894 4.736 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.483 2.111 5.475 1.00 0.92 H new ATOM 0 HG LEU A 76 5.651 -0.078 4.507 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.059 0.017 2.714 1.00 1.19 H new ATOM 0 HD12 LEU A 76 3.322 0.513 4.256 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.756 1.740 3.043 1.00 1.19 H new ATOM 0 HD21 LEU A 76 6.485 0.602 2.293 1.00 1.31 H new ATOM 0 HD22 LEU A 76 6.190 2.308 2.703 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.428 1.383 3.585 1.00 1.31 H new