USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 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 K(o=0,f=-0.9) USER MOD Single : A 39 MET CE :methyl -140:sc= -0.0972 (180deg=-2.47!) USER MOD Single : A 42 LYS NZ :NH3+ 161:sc= -0.0898 (180deg=-0.468) USER MOD Single : A 43 TYR OH : rot 180:sc=-0.00676 USER MOD Single : A 44 MET CE :methyl 148:sc= -4.81! (180deg=-7!) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.141 F(o=-1.7!,f=-0.14) USER MOD Single : A 52 ASN :FLIP amide:sc= -1.22 F(o=-3.8!,f=-1.2) USER MOD Single : A 54 SER OG : rot 69:sc= 1.37! USER MOD Single : A 60 LYS NZ :NH3+ -169:sc= 0.91 (180deg=0.672) USER MOD Single : A 65 SER OG : rot 73:sc= 0.999 USER MOD Single : A 66 GLN : amide:sc= -0.391 K(o=-0.39,f=-2.5!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 72:sc= 2.2 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.660 -7.235 3.440 1.00 1.11 N ATOM 147 CA LYS A 35 -6.416 -7.236 2.011 1.00 0.99 C ATOM 148 C LYS A 35 -5.402 -6.177 1.596 1.00 0.77 C ATOM 149 O LYS A 35 -4.442 -6.489 0.911 1.00 0.72 O ATOM 150 CB LYS A 35 -7.728 -7.043 1.255 1.00 1.27 C ATOM 151 CG LYS A 35 -8.699 -8.193 1.450 1.00 1.65 C ATOM 152 CD LYS A 35 -9.972 -8.010 0.644 1.00 2.10 C ATOM 153 CE LYS A 35 -10.938 -9.149 0.893 1.00 2.80 C ATOM 154 NZ LYS A 35 -12.187 -8.990 0.112 1.00 3.09 N ATOM 0 HA LYS A 35 -5.989 -8.205 1.754 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -8.199 -6.117 1.586 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.515 -6.930 0.192 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.217 -9.126 1.159 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.949 -8.280 2.507 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -10.443 -7.064 0.910 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.731 -7.958 -0.418 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -10.462 -10.094 0.630 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -11.177 -9.198 1.955 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -12.823 -9.789 0.309 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -12.654 -8.101 0.381 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -11.961 -8.969 -0.903 1.00 3.09 H new ATOM 168 N ARG A 36 -5.584 -4.937 2.033 1.00 0.85 N ATOM 169 CA ARG A 36 -4.668 -3.880 1.632 1.00 0.99 C ATOM 170 C ARG A 36 -3.231 -4.344 1.768 1.00 0.92 C ATOM 171 O ARG A 36 -2.490 -4.443 0.793 1.00 0.97 O ATOM 172 CB ARG A 36 -4.860 -2.633 2.493 1.00 1.30 C ATOM 173 CG ARG A 36 -3.548 -2.031 2.968 1.00 2.08 C ATOM 174 CD ARG A 36 -3.546 -0.525 2.831 1.00 1.96 C ATOM 175 NE ARG A 36 -2.239 0.050 3.145 1.00 2.69 N ATOM 176 CZ ARG A 36 -2.068 1.169 3.848 1.00 3.46 C ATOM 177 NH1 ARG A 36 -3.116 1.841 4.308 1.00 3.76 N ATOM 178 NH2 ARG A 36 -0.844 1.608 4.110 1.00 4.32 N ATOM 0 H ARG A 36 -6.340 -4.644 2.651 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.884 -3.638 0.591 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -5.411 -1.885 1.922 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.471 -2.887 3.359 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -3.378 -2.303 4.010 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -2.724 -2.451 2.391 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -3.827 -0.253 1.814 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.299 -0.099 3.495 1.00 1.96 H new ATOM 0 HE ARG A 36 -1.408 -0.435 2.806 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -4.060 1.502 4.124 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -2.977 2.697 4.845 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -0.033 1.089 3.773 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -0.714 2.465 4.648 1.00 4.32 H new ATOM 190 N ARG A 37 -2.857 -4.653 2.993 1.00 0.98 N ATOM 191 CA ARG A 37 -1.510 -5.093 3.271 1.00 1.15 C ATOM 192 C ARG A 37 -1.236 -6.362 2.497 1.00 0.98 C ATOM 193 O ARG A 37 -0.134 -6.584 2.005 1.00 1.10 O ATOM 194 CB ARG A 37 -1.340 -5.310 4.768 1.00 1.43 C ATOM 195 CG ARG A 37 -1.577 -4.053 5.586 1.00 1.65 C ATOM 196 CD ARG A 37 -0.391 -3.117 5.494 1.00 2.38 C ATOM 197 NE ARG A 37 0.798 -3.673 6.137 1.00 2.87 N ATOM 198 CZ ARG A 37 1.508 -3.034 7.066 1.00 3.44 C ATOM 199 NH1 ARG A 37 1.124 -1.838 7.478 1.00 3.74 N ATOM 200 NH2 ARG A 37 2.583 -3.602 7.590 1.00 4.10 N ATOM 0 H ARG A 37 -3.467 -4.607 3.809 1.00 0.98 H new ATOM 0 HA ARG A 37 -0.793 -4.334 2.958 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.032 -6.085 5.097 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.333 -5.678 4.963 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.474 -3.546 5.230 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -1.754 -4.320 6.628 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -0.173 -2.910 4.446 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -0.644 -2.165 5.961 1.00 2.38 H new ATOM 0 HE ARG A 37 1.102 -4.606 5.858 1.00 2.87 H new ATOM 0 HH11 ARG A 37 0.287 -1.408 7.085 1.00 3.74 H new ATOM 0 HH12 ARG A 37 1.665 -1.346 8.189 1.00 3.74 H new ATOM 0 HH21 ARG A 37 2.870 -4.531 7.283 1.00 4.10 H new ATOM 0 HH22 ARG A 37 3.124 -3.110 8.301 1.00 4.10 H new ATOM 212 N GLN A 38 -2.263 -7.181 2.381 1.00 0.83 N ATOM 213 CA GLN A 38 -2.167 -8.415 1.651 1.00 0.84 C ATOM 214 C GLN A 38 -1.720 -8.128 0.226 1.00 0.68 C ATOM 215 O GLN A 38 -0.848 -8.797 -0.307 1.00 0.73 O ATOM 216 CB GLN A 38 -3.522 -9.110 1.653 1.00 0.91 C ATOM 217 CG GLN A 38 -3.475 -10.539 2.146 1.00 1.48 C ATOM 218 CD GLN A 38 -4.829 -11.213 2.081 1.00 1.79 C ATOM 219 OE1 GLN A 38 -5.677 -10.852 1.260 1.00 2.13 O ATOM 220 NE2 GLN A 38 -5.044 -12.199 2.935 1.00 2.29 N ATOM 0 H GLN A 38 -3.180 -7.005 2.791 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.434 -9.069 2.124 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -4.210 -8.542 2.279 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.928 -9.098 0.641 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -2.761 -11.104 1.547 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -3.112 -10.555 3.174 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.317 -12.467 3.598 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -5.937 -12.692 2.931 1.00 2.29 H new ATOM 228 N MET A 39 -2.298 -7.106 -0.375 1.00 0.59 N ATOM 229 CA MET A 39 -1.953 -6.751 -1.735 1.00 0.57 C ATOM 230 C MET A 39 -0.469 -6.456 -1.823 1.00 0.45 C ATOM 231 O MET A 39 0.271 -7.154 -2.508 1.00 0.46 O ATOM 232 CB MET A 39 -2.769 -5.540 -2.184 1.00 0.72 C ATOM 233 CG MET A 39 -4.262 -5.721 -1.988 1.00 0.86 C ATOM 234 SD MET A 39 -5.138 -4.157 -1.807 1.00 1.35 S ATOM 235 CE MET A 39 -6.773 -4.735 -1.366 1.00 2.17 C ATOM 0 H MET A 39 -3.005 -6.510 0.056 1.00 0.59 H new ATOM 0 HA MET A 39 -2.185 -7.586 -2.396 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.440 -4.662 -1.629 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.568 -5.345 -3.237 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.672 -6.265 -2.839 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.436 -6.334 -1.104 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.523 -4.127 -1.872 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.885 -5.776 -1.669 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.909 -4.655 -0.287 1.00 2.17 H new ATOM 245 N LEU A 40 -0.028 -5.446 -1.093 1.00 0.43 N ATOM 246 CA LEU A 40 1.375 -5.088 -1.098 1.00 0.39 C ATOM 247 C LEU A 40 2.227 -6.310 -0.787 1.00 0.32 C ATOM 248 O LEU A 40 3.070 -6.733 -1.578 1.00 0.33 O ATOM 249 CB LEU A 40 1.643 -3.996 -0.071 1.00 0.51 C ATOM 250 CG LEU A 40 0.974 -2.657 -0.372 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.352 -2.169 -1.760 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.538 -2.765 -0.235 1.00 0.91 C ATOM 0 H LEU A 40 -0.617 -4.866 -0.495 1.00 0.43 H new ATOM 0 HA LEU A 40 1.637 -4.714 -2.088 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.305 -4.344 0.905 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.719 -3.841 0.001 1.00 0.51 H new ATOM 0 HG LEU A 40 1.330 -1.928 0.356 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.865 -1.214 -1.955 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.433 -2.044 -1.820 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.029 -2.899 -2.503 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.993 -1.799 -0.454 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.914 -3.511 -0.935 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.791 -3.063 0.783 1.00 0.91 H new ATOM 260 N LEU A 41 1.969 -6.899 0.370 1.00 0.34 N ATOM 261 CA LEU A 41 2.703 -8.065 0.826 1.00 0.37 C ATOM 262 C LEU A 41 2.636 -9.204 -0.183 1.00 0.36 C ATOM 263 O LEU A 41 3.576 -9.984 -0.299 1.00 0.45 O ATOM 264 CB LEU A 41 2.172 -8.526 2.178 1.00 0.46 C ATOM 265 CG LEU A 41 2.839 -7.863 3.375 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.063 -8.656 3.797 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.229 -6.430 3.035 1.00 0.91 C ATOM 0 H LEU A 41 1.247 -6.582 1.017 1.00 0.34 H new ATOM 0 HA LEU A 41 3.749 -7.777 0.930 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.101 -8.330 2.220 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.302 -9.605 2.257 1.00 0.46 H new ATOM 0 HG LEU A 41 2.132 -7.843 4.204 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.532 -8.173 4.654 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.764 -9.668 4.070 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.772 -8.697 2.971 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.705 -5.968 3.900 1.00 0.91 H new ATOM 0 HD22 LEU A 41 3.924 -6.432 2.196 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.337 -5.864 2.766 1.00 0.91 H new ATOM 275 N LYS A 42 1.526 -9.308 -0.890 1.00 0.40 N ATOM 276 CA LYS A 42 1.362 -10.352 -1.890 1.00 0.48 C ATOM 277 C LYS A 42 1.980 -9.899 -3.195 1.00 0.46 C ATOM 278 O LYS A 42 2.287 -10.703 -4.080 1.00 0.55 O ATOM 279 CB LYS A 42 -0.116 -10.687 -2.087 1.00 0.59 C ATOM 280 CG LYS A 42 -0.667 -11.626 -1.024 1.00 0.75 C ATOM 281 CD LYS A 42 -0.038 -11.353 0.332 1.00 0.98 C ATOM 282 CE LYS A 42 -0.405 -12.420 1.350 1.00 1.27 C ATOM 283 NZ LYS A 42 0.071 -13.768 0.941 1.00 1.83 N ATOM 0 H LYS A 42 0.725 -8.685 -0.792 1.00 0.40 H new ATOM 0 HA LYS A 42 1.867 -11.255 -1.546 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.695 -9.763 -2.081 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.251 -11.141 -3.069 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.748 -11.508 -0.956 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.477 -12.659 -1.314 1.00 0.75 H new ATOM 0 HD2 LYS A 42 1.046 -11.308 0.227 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.364 -10.378 0.694 1.00 0.98 H new ATOM 0 HE2 LYS A 42 0.026 -12.162 2.317 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.487 -12.441 1.479 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 0.096 -14.394 1.771 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -0.576 -14.163 0.229 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 1.026 -13.691 0.536 1.00 1.83 H new ATOM 297 N TYR A 43 2.138 -8.597 -3.303 1.00 0.40 N ATOM 298 CA TYR A 43 2.718 -7.981 -4.479 1.00 0.42 C ATOM 299 C TYR A 43 4.236 -7.981 -4.383 1.00 0.42 C ATOM 300 O TYR A 43 4.938 -7.986 -5.395 1.00 0.55 O ATOM 301 CB TYR A 43 2.191 -6.554 -4.627 1.00 0.45 C ATOM 302 CG TYR A 43 1.012 -6.441 -5.563 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.135 -7.190 -5.352 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.043 -5.585 -6.659 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.219 -7.092 -6.200 1.00 0.86 C ATOM 306 CE2 TYR A 43 -0.039 -5.480 -7.513 1.00 0.96 C ATOM 307 CZ TYR A 43 -1.153 -6.228 -7.293 1.00 0.93 C ATOM 308 OH TYR A 43 -2.250 -6.141 -8.121 1.00 1.17 O ATOM 0 H TYR A 43 1.868 -7.934 -2.577 1.00 0.40 H new ATOM 0 HA TYR A 43 2.432 -8.556 -5.359 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.903 -6.178 -3.645 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.995 -5.914 -4.990 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.181 -7.863 -4.508 1.00 0.71 H new ATOM 0 HD2 TYR A 43 1.927 -4.993 -6.846 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.108 -7.678 -6.020 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.000 -4.804 -8.355 1.00 0.96 H new ATOM 0 HH TYR A 43 -2.067 -5.501 -8.841 1.00 1.17 H new ATOM 318 N MET A 44 4.738 -7.968 -3.161 1.00 0.34 N ATOM 319 CA MET A 44 6.174 -7.965 -2.932 1.00 0.40 C ATOM 320 C MET A 44 6.629 -9.220 -2.202 1.00 0.39 C ATOM 321 O MET A 44 7.672 -9.801 -2.518 1.00 0.52 O ATOM 322 CB MET A 44 6.545 -6.746 -2.100 1.00 0.42 C ATOM 323 CG MET A 44 5.945 -6.793 -0.702 1.00 0.44 C ATOM 324 SD MET A 44 5.873 -5.177 0.080 1.00 0.96 S ATOM 325 CE MET A 44 5.016 -4.231 -1.177 1.00 1.37 C ATOM 0 H MET A 44 4.174 -7.959 -2.311 1.00 0.34 H new ATOM 0 HA MET A 44 6.670 -7.936 -3.902 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.630 -6.678 -2.025 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.203 -5.845 -2.609 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.939 -7.210 -0.757 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.536 -7.466 -0.081 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.409 -3.460 -0.702 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.744 -3.763 -1.839 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.373 -4.894 -1.756 1.00 1.37 H new ATOM 335 N GLY A 45 5.838 -9.641 -1.229 1.00 0.32 N ATOM 336 CA GLY A 45 6.182 -10.810 -0.453 1.00 0.40 C ATOM 337 C GLY A 45 6.989 -10.441 0.773 1.00 0.37 C ATOM 338 O GLY A 45 8.006 -11.065 1.072 1.00 0.51 O ATOM 0 H GLY A 45 4.962 -9.192 -0.963 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.272 -11.328 -0.149 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.752 -11.504 -1.071 1.00 0.40 H new ATOM 342 N GLY A 46 6.545 -9.410 1.479 1.00 0.32 N ATOM 343 CA GLY A 46 7.249 -8.980 2.664 1.00 0.40 C ATOM 344 C GLY A 46 7.099 -7.496 2.901 1.00 0.32 C ATOM 345 O GLY A 46 7.540 -6.685 2.084 1.00 0.30 O ATOM 0 H GLY A 46 5.712 -8.867 1.251 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.871 -9.526 3.529 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.306 -9.227 2.568 1.00 0.40 H new ATOM 349 N LEU A 47 6.469 -7.137 4.010 1.00 0.33 N ATOM 350 CA LEU A 47 6.259 -5.738 4.335 1.00 0.32 C ATOM 351 C LEU A 47 7.506 -4.947 4.040 1.00 0.29 C ATOM 352 O LEU A 47 7.459 -3.867 3.461 1.00 0.30 O ATOM 353 CB LEU A 47 5.908 -5.573 5.806 1.00 0.43 C ATOM 354 CG LEU A 47 5.823 -4.124 6.290 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.817 -3.337 5.460 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.453 -4.078 7.761 1.00 1.21 C ATOM 0 H LEU A 47 6.097 -7.794 4.696 1.00 0.33 H new ATOM 0 HA LEU A 47 5.433 -5.371 3.726 1.00 0.32 H new ATOM 0 HB2 LEU A 47 4.951 -6.060 5.993 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.654 -6.097 6.403 1.00 0.43 H new ATOM 0 HG LEU A 47 6.802 -3.662 6.165 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.772 -2.309 5.821 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.125 -3.341 4.415 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.833 -3.796 5.550 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.397 -3.040 8.090 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.486 -4.558 7.908 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.211 -4.602 8.343 1.00 1.21 H new ATOM 364 N GLN A 48 8.621 -5.482 4.471 1.00 0.36 N ATOM 365 CA GLN A 48 9.894 -4.837 4.239 1.00 0.41 C ATOM 366 C GLN A 48 9.943 -4.310 2.815 1.00 0.36 C ATOM 367 O GLN A 48 10.209 -3.130 2.581 1.00 0.38 O ATOM 368 CB GLN A 48 11.030 -5.823 4.467 1.00 0.57 C ATOM 369 CG GLN A 48 12.403 -5.190 4.407 1.00 0.76 C ATOM 370 CD GLN A 48 13.469 -6.058 5.044 1.00 1.41 C ATOM 371 OE1 GLN A 48 13.105 -6.763 6.098 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 14.620 -6.078 4.603 1.00 2.02 N flip ATOM 0 H GLN A 48 8.676 -6.362 4.984 1.00 0.36 H new ATOM 0 HA GLN A 48 10.007 -4.006 4.936 1.00 0.41 H new ATOM 0 HB2 GLN A 48 10.899 -6.296 5.440 1.00 0.57 H new ATOM 0 HB3 GLN A 48 10.970 -6.613 3.718 1.00 0.57 H new ATOM 0 HG2 GLN A 48 12.667 -5.000 3.367 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.377 -4.224 4.911 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.863 -5.519 3.785 1.00 2.02 H new ATOM 0 HE22 GLN A 48 15.330 -6.654 5.056 1.00 2.02 H new ATOM 380 N GLY A 49 9.671 -5.190 1.868 1.00 0.44 N ATOM 381 CA GLY A 49 9.672 -4.795 0.478 1.00 0.51 C ATOM 382 C GLY A 49 8.771 -3.606 0.264 1.00 0.45 C ATOM 383 O GLY A 49 9.028 -2.752 -0.585 1.00 0.55 O ATOM 0 H GLY A 49 9.449 -6.171 2.037 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.687 -4.550 0.165 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.339 -5.627 -0.142 1.00 0.51 H new ATOM 387 N LEU A 50 7.716 -3.547 1.056 1.00 0.37 N ATOM 388 CA LEU A 50 6.769 -2.460 0.978 1.00 0.43 C ATOM 389 C LEU A 50 7.419 -1.217 1.544 1.00 0.40 C ATOM 390 O LEU A 50 7.480 -0.181 0.892 1.00 0.56 O ATOM 391 CB LEU A 50 5.491 -2.804 1.747 1.00 0.46 C ATOM 392 CG LEU A 50 4.610 -1.614 2.068 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.321 -0.814 0.807 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.312 -2.074 2.712 1.00 0.59 C ATOM 0 H LEU A 50 7.496 -4.247 1.765 1.00 0.37 H new ATOM 0 HA LEU A 50 6.489 -2.286 -0.061 1.00 0.43 H new ATOM 0 HB2 LEU A 50 4.913 -3.521 1.164 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.765 -3.299 2.679 1.00 0.46 H new ATOM 0 HG LEU A 50 5.138 -0.972 2.773 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.687 0.038 1.054 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.258 -0.457 0.380 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.810 -1.449 0.083 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.690 -1.207 2.937 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.780 -2.735 2.027 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.534 -2.610 3.635 1.00 0.59 H new ATOM 402 N ARG A 51 7.927 -1.334 2.761 1.00 0.31 N ATOM 403 CA ARG A 51 8.608 -0.223 3.400 1.00 0.40 C ATOM 404 C ARG A 51 9.672 0.284 2.454 1.00 0.42 C ATOM 405 O ARG A 51 9.971 1.474 2.381 1.00 0.61 O ATOM 406 CB ARG A 51 9.263 -0.671 4.703 1.00 0.46 C ATOM 407 CG ARG A 51 8.328 -1.415 5.631 1.00 0.70 C ATOM 408 CD ARG A 51 8.543 -0.992 7.074 1.00 0.88 C ATOM 409 NE ARG A 51 7.873 -1.884 8.018 1.00 1.60 N ATOM 410 CZ ARG A 51 7.642 -1.577 9.292 1.00 2.23 C ATOM 411 NH1 ARG A 51 8.049 -0.415 9.782 1.00 2.53 N ATOM 412 NH2 ARG A 51 7.027 -2.444 10.084 1.00 3.08 N ATOM 0 H ARG A 51 7.880 -2.184 3.323 1.00 0.31 H new ATOM 0 HA ARG A 51 7.888 0.562 3.630 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.114 -1.311 4.470 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.655 0.204 5.222 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.295 -1.223 5.342 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.492 -2.488 5.535 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.611 -0.974 7.290 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.173 0.024 7.212 1.00 0.88 H new ATOM 0 HE ARG A 51 7.564 -2.796 7.680 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.541 0.247 9.182 1.00 2.53 H new ATOM 0 HH12 ARG A 51 7.870 -0.183 10.759 1.00 2.53 H new ATOM 0 HH21 ARG A 51 6.730 -3.348 9.717 1.00 3.08 H new ATOM 0 HH22 ARG A 51 6.851 -2.207 11.060 1.00 3.08 H new ATOM 424 N ASN A 52 10.244 -0.658 1.732 1.00 0.40 N ATOM 425 CA ASN A 52 11.278 -0.359 0.761 1.00 0.51 C ATOM 426 C ASN A 52 10.651 0.312 -0.443 1.00 0.47 C ATOM 427 O ASN A 52 11.261 1.155 -1.099 1.00 0.65 O ATOM 428 CB ASN A 52 11.989 -1.639 0.323 1.00 0.68 C ATOM 429 CG ASN A 52 12.895 -2.211 1.397 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.468 -2.136 2.648 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 13.969 -2.735 1.097 1.00 1.39 N flip ATOM 0 H ASN A 52 10.007 -1.648 1.801 1.00 0.40 H new ATOM 0 HA ASN A 52 12.011 0.306 1.217 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.244 -2.386 0.048 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.579 -1.433 -0.570 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.263 -2.773 0.121 1.00 1.39 H new ATOM 0 HD22 ASN A 52 14.564 -3.131 1.825 1.00 1.39 H new ATOM 437 N ALA A 53 9.413 -0.062 -0.704 1.00 0.39 N ATOM 438 CA ALA A 53 8.659 0.469 -1.818 1.00 0.35 C ATOM 439 C ALA A 53 8.056 1.817 -1.472 1.00 0.32 C ATOM 440 O ALA A 53 7.366 1.959 -0.467 1.00 0.50 O ATOM 441 CB ALA A 53 7.556 -0.501 -2.208 1.00 0.38 C ATOM 0 H ALA A 53 8.902 -0.746 -0.146 1.00 0.39 H new ATOM 0 HA ALA A 53 9.341 0.601 -2.658 1.00 0.35 H new ATOM 0 HB1 ALA A 53 6.993 -0.093 -3.048 1.00 0.38 H new ATOM 0 HB2 ALA A 53 7.996 -1.456 -2.496 1.00 0.38 H new ATOM 0 HB3 ALA A 53 6.887 -0.651 -1.361 1.00 0.38 H new ATOM 447 N SER A 54 8.335 2.813 -2.284 1.00 0.27 N ATOM 448 CA SER A 54 7.785 4.119 -2.060 1.00 0.28 C ATOM 449 C SER A 54 6.561 4.249 -2.927 1.00 0.22 C ATOM 450 O SER A 54 6.122 3.272 -3.532 1.00 0.26 O ATOM 451 CB SER A 54 8.806 5.210 -2.392 1.00 0.38 C ATOM 452 OG SER A 54 8.219 6.500 -2.323 1.00 0.86 O ATOM 0 H SER A 54 8.939 2.737 -3.102 1.00 0.27 H new ATOM 0 HA SER A 54 7.522 4.242 -1.009 1.00 0.28 H new ATOM 0 HB2 SER A 54 9.644 5.151 -1.697 1.00 0.38 H new ATOM 0 HB3 SER A 54 9.208 5.044 -3.391 1.00 0.38 H new ATOM 0 HG SER A 54 8.000 6.710 -1.391 1.00 0.86 H new ATOM 458 N VAL A 55 6.027 5.436 -3.019 1.00 0.23 N ATOM 459 CA VAL A 55 4.852 5.650 -3.826 1.00 0.23 C ATOM 460 C VAL A 55 5.059 5.003 -5.176 1.00 0.24 C ATOM 461 O VAL A 55 4.167 4.377 -5.735 1.00 0.28 O ATOM 462 CB VAL A 55 4.591 7.143 -4.020 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.964 7.389 -5.380 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.700 7.672 -2.912 1.00 0.35 C ATOM 0 H VAL A 55 6.383 6.268 -2.548 1.00 0.23 H new ATOM 0 HA VAL A 55 3.993 5.210 -3.320 1.00 0.23 H new ATOM 0 HB VAL A 55 5.540 7.677 -3.976 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.782 8.456 -5.509 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.640 7.039 -6.161 1.00 0.37 H new ATOM 0 HG13 VAL A 55 3.020 6.849 -5.448 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.523 8.737 -3.064 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.748 7.141 -2.925 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.187 7.519 -1.949 1.00 0.35 H new ATOM 470 N GLU A 56 6.263 5.160 -5.672 1.00 0.28 N ATOM 471 CA GLU A 56 6.652 4.607 -6.949 1.00 0.36 C ATOM 472 C GLU A 56 6.252 3.144 -7.052 1.00 0.35 C ATOM 473 O GLU A 56 5.626 2.726 -8.021 1.00 0.46 O ATOM 474 CB GLU A 56 8.159 4.740 -7.111 1.00 0.43 C ATOM 475 CG GLU A 56 8.943 4.049 -6.010 1.00 0.55 C ATOM 476 CD GLU A 56 10.438 4.218 -6.159 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.903 5.377 -6.259 1.00 1.37 O ATOM 478 OE2 GLU A 56 11.160 3.198 -6.188 1.00 1.90 O ATOM 0 H GLU A 56 7.004 5.677 -5.200 1.00 0.28 H new ATOM 0 HA GLU A 56 6.141 5.156 -7.740 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.452 4.322 -8.074 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.424 5.797 -7.128 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.632 4.447 -5.044 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.701 2.986 -6.010 1.00 0.55 H new ATOM 485 N GLU A 57 6.621 2.373 -6.041 1.00 0.29 N ATOM 486 CA GLU A 57 6.330 0.967 -5.992 1.00 0.34 C ATOM 487 C GLU A 57 4.905 0.743 -5.518 1.00 0.30 C ATOM 488 O GLU A 57 4.094 0.083 -6.170 1.00 0.36 O ATOM 489 CB GLU A 57 7.280 0.321 -5.003 1.00 0.39 C ATOM 490 CG GLU A 57 8.699 0.152 -5.497 1.00 0.71 C ATOM 491 CD GLU A 57 8.798 -0.628 -6.790 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.532 -1.851 -6.775 1.00 1.54 O ATOM 493 OE2 GLU A 57 9.165 -0.032 -7.822 1.00 1.59 O ATOM 0 H GLU A 57 7.134 2.718 -5.230 1.00 0.29 H new ATOM 0 HA GLU A 57 6.447 0.534 -6.986 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.297 0.921 -4.093 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.887 -0.659 -4.731 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.145 1.136 -5.640 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.285 -0.355 -4.730 1.00 0.71 H new ATOM 500 N ILE A 58 4.619 1.306 -4.367 1.00 0.24 N ATOM 501 CA ILE A 58 3.328 1.191 -3.747 1.00 0.24 C ATOM 502 C ILE A 58 2.217 1.563 -4.713 1.00 0.27 C ATOM 503 O ILE A 58 1.090 1.103 -4.587 1.00 0.36 O ATOM 504 CB ILE A 58 3.260 2.100 -2.522 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.267 1.654 -1.465 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.866 2.096 -1.955 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.589 2.720 -0.443 1.00 0.30 C ATOM 0 H ILE A 58 5.286 1.862 -3.832 1.00 0.24 H new ATOM 0 HA ILE A 58 3.190 0.152 -3.447 1.00 0.24 H new ATOM 0 HB ILE A 58 3.513 3.115 -2.827 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.875 0.777 -0.950 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.189 1.348 -1.960 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.827 2.747 -1.082 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.166 2.457 -2.708 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.595 1.081 -1.664 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.311 2.330 0.275 1.00 0.30 H new ATOM 0 HD12 ILE A 58 5.011 3.590 -0.946 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.678 3.010 0.080 1.00 0.30 H new ATOM 514 N ALA A 59 2.531 2.405 -5.669 1.00 0.24 N ATOM 515 CA ALA A 59 1.548 2.829 -6.650 1.00 0.28 C ATOM 516 C ALA A 59 1.442 1.815 -7.788 1.00 0.34 C ATOM 517 O ALA A 59 1.031 2.154 -8.904 1.00 0.43 O ATOM 518 CB ALA A 59 1.906 4.202 -7.192 1.00 0.29 C ATOM 0 H ALA A 59 3.458 2.812 -5.792 1.00 0.24 H new ATOM 0 HA ALA A 59 0.577 2.889 -6.159 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.161 4.509 -7.927 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.927 4.922 -6.374 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.887 4.162 -7.665 1.00 0.29 H new ATOM 524 N LYS A 60 1.785 0.569 -7.494 1.00 0.34 N ATOM 525 CA LYS A 60 1.755 -0.495 -8.487 1.00 0.42 C ATOM 526 C LYS A 60 0.932 -1.652 -7.958 1.00 0.42 C ATOM 527 O LYS A 60 1.200 -2.818 -8.255 1.00 0.51 O ATOM 528 CB LYS A 60 3.171 -0.976 -8.805 1.00 0.49 C ATOM 529 CG LYS A 60 3.892 -0.161 -9.871 1.00 0.61 C ATOM 530 CD LYS A 60 3.752 1.331 -9.645 1.00 0.60 C ATOM 531 CE LYS A 60 4.610 2.123 -10.619 1.00 0.75 C ATOM 532 NZ LYS A 60 6.061 1.855 -10.431 1.00 1.10 N ATOM 0 H LYS A 60 2.090 0.269 -6.568 1.00 0.34 H new ATOM 0 HA LYS A 60 1.306 -0.109 -9.402 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.762 -0.956 -7.889 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.123 -2.015 -9.131 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.949 -0.428 -9.877 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.493 -0.417 -10.853 1.00 0.61 H new ATOM 0 HD2 LYS A 60 2.708 1.621 -9.759 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.041 1.574 -8.623 1.00 0.60 H new ATOM 0 HE2 LYS A 60 4.325 1.871 -11.640 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.418 3.188 -10.487 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.615 2.544 -10.978 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.302 1.940 -9.423 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.282 0.894 -10.760 1.00 1.10 H new ATOM 546 N VAL A 61 -0.059 -1.311 -7.156 1.00 0.39 N ATOM 547 CA VAL A 61 -0.935 -2.297 -6.554 1.00 0.43 C ATOM 548 C VAL A 61 -2.388 -1.990 -6.915 1.00 0.50 C ATOM 549 O VAL A 61 -2.658 -1.011 -7.611 1.00 0.58 O ATOM 550 CB VAL A 61 -0.743 -2.331 -5.021 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.233 -3.694 -4.566 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.216 -1.248 -4.581 1.00 0.35 C ATOM 0 H VAL A 61 -0.278 -0.347 -6.905 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.680 -3.282 -6.945 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.714 -2.152 -4.558 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.106 -3.692 -3.483 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.952 -4.464 -4.846 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.725 -3.902 -5.043 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.338 -1.288 -3.499 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.182 -1.401 -5.061 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.180 -0.273 -4.866 1.00 0.35 H new ATOM 558 N PRO A 62 -3.342 -2.799 -6.441 1.00 0.56 N ATOM 559 CA PRO A 62 -4.766 -2.629 -6.743 1.00 0.66 C ATOM 560 C PRO A 62 -5.244 -1.209 -6.509 1.00 0.71 C ATOM 561 O PRO A 62 -5.596 -0.837 -5.388 1.00 1.49 O ATOM 562 CB PRO A 62 -5.461 -3.578 -5.763 1.00 0.75 C ATOM 563 CG PRO A 62 -4.410 -3.929 -4.767 1.00 0.72 C ATOM 564 CD PRO A 62 -3.131 -3.919 -5.534 1.00 0.62 C ATOM 0 HA PRO A 62 -4.978 -2.839 -7.791 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.315 -3.098 -5.285 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.838 -4.466 -6.271 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.385 -3.209 -3.949 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.597 -4.907 -4.324 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.267 -3.766 -4.888 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -2.967 -4.854 -6.069 1.00 0.62 H new ATOM 572 N GLY A 63 -5.242 -0.412 -7.557 1.00 0.68 N ATOM 573 CA GLY A 63 -5.695 0.953 -7.437 1.00 0.65 C ATOM 574 C GLY A 63 -4.742 1.792 -6.620 1.00 0.48 C ATOM 575 O GLY A 63 -4.681 3.012 -6.780 1.00 0.52 O ATOM 0 H GLY A 63 -4.935 -0.684 -8.491 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -5.802 1.389 -8.430 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.682 0.969 -6.974 1.00 0.65 H new ATOM 579 N ILE A 64 -3.980 1.145 -5.750 1.00 0.39 N ATOM 580 CA ILE A 64 -3.036 1.834 -4.927 1.00 0.30 C ATOM 581 C ILE A 64 -2.130 2.695 -5.768 1.00 0.39 C ATOM 582 O ILE A 64 -1.265 2.208 -6.489 1.00 0.41 O ATOM 583 CB ILE A 64 -2.169 0.857 -4.124 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.052 -0.096 -3.318 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.226 1.633 -3.224 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.285 -0.989 -2.368 1.00 0.42 C ATOM 0 H ILE A 64 -4.009 0.136 -5.606 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.609 2.453 -4.237 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.571 0.255 -4.808 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.774 0.489 -2.748 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.620 -0.720 -4.008 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.611 0.936 -2.654 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.584 2.270 -3.833 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.805 2.251 -2.537 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -2.982 -1.635 -1.834 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.582 -1.602 -2.932 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.738 -0.375 -1.653 1.00 0.42 H new ATOM 593 N SER A 65 -2.365 3.976 -5.682 1.00 0.58 N ATOM 594 CA SER A 65 -1.602 4.954 -6.377 1.00 0.80 C ATOM 595 C SER A 65 -1.656 6.184 -5.521 1.00 0.98 C ATOM 596 O SER A 65 -2.315 6.159 -4.487 1.00 1.90 O ATOM 597 CB SER A 65 -2.211 5.216 -7.749 1.00 0.75 C ATOM 598 OG SER A 65 -2.634 3.998 -8.345 1.00 1.17 O ATOM 0 H SER A 65 -3.113 4.369 -5.110 1.00 0.58 H new ATOM 0 HA SER A 65 -0.574 4.632 -6.545 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.058 5.895 -7.654 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.479 5.707 -8.391 1.00 0.75 H new ATOM 0 HG SER A 65 -3.443 3.677 -7.894 1.00 1.17 H new ATOM 604 N GLN A 66 -0.950 7.209 -5.907 1.00 0.76 N ATOM 605 CA GLN A 66 -0.954 8.463 -5.176 1.00 0.75 C ATOM 606 C GLN A 66 -1.875 8.405 -3.959 1.00 0.61 C ATOM 607 O GLN A 66 -1.437 8.584 -2.824 1.00 0.69 O ATOM 608 CB GLN A 66 -1.444 9.563 -6.100 1.00 0.79 C ATOM 609 CG GLN A 66 -0.488 9.883 -7.235 1.00 1.07 C ATOM 610 CD GLN A 66 0.936 10.084 -6.759 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.727 9.139 -6.721 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.275 11.311 -6.397 1.00 1.26 N ATOM 0 H GLN A 66 -0.354 7.208 -6.735 1.00 0.76 H new ATOM 0 HA GLN A 66 0.061 8.658 -4.829 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -2.406 9.270 -6.520 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.614 10.467 -5.515 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.512 9.073 -7.965 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.826 10.784 -7.747 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.589 12.064 -6.444 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.222 11.503 -6.071 1.00 1.26 H new ATOM 620 N GLY A 67 -3.146 8.117 -4.193 1.00 0.48 N ATOM 621 CA GLY A 67 -4.092 8.057 -3.093 1.00 0.48 C ATOM 622 C GLY A 67 -3.723 6.989 -2.084 1.00 0.41 C ATOM 623 O GLY A 67 -3.401 7.298 -0.936 1.00 0.55 O ATOM 0 H GLY A 67 -3.539 7.925 -5.114 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.132 9.026 -2.596 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.090 7.857 -3.484 1.00 0.48 H new ATOM 627 N LEU A 68 -3.728 5.740 -2.511 1.00 0.27 N ATOM 628 CA LEU A 68 -3.375 4.641 -1.629 1.00 0.24 C ATOM 629 C LEU A 68 -1.871 4.552 -1.532 1.00 0.19 C ATOM 630 O LEU A 68 -1.315 4.354 -0.459 1.00 0.19 O ATOM 631 CB LEU A 68 -3.962 3.317 -2.136 1.00 0.27 C ATOM 632 CG LEU A 68 -4.487 2.379 -1.044 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.469 2.214 0.067 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.806 2.890 -0.484 1.00 0.42 C ATOM 0 H LEU A 68 -3.972 5.461 -3.461 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.795 4.828 -0.641 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.777 3.539 -2.825 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.196 2.792 -2.707 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.658 1.402 -1.496 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.867 1.544 0.829 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.550 1.794 -0.341 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.257 3.185 0.514 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.161 2.209 0.290 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.660 3.882 -0.056 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.544 2.946 -1.284 1.00 0.42 H new ATOM 642 N ALA A 69 -1.217 4.718 -2.662 1.00 0.19 N ATOM 643 CA ALA A 69 0.231 4.671 -2.704 1.00 0.18 C ATOM 644 C ALA A 69 0.810 5.556 -1.612 1.00 0.15 C ATOM 645 O ALA A 69 1.551 5.090 -0.750 1.00 0.20 O ATOM 646 CB ALA A 69 0.761 5.079 -4.070 1.00 0.24 C ATOM 0 H ALA A 69 -1.663 4.887 -3.563 1.00 0.19 H new ATOM 0 HA ALA A 69 0.545 3.642 -2.528 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.850 5.033 -4.066 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.371 4.401 -4.829 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.442 6.097 -4.295 1.00 0.24 H new ATOM 652 N GLU A 70 0.464 6.832 -1.640 1.00 0.18 N ATOM 653 CA GLU A 70 0.955 7.749 -0.630 1.00 0.21 C ATOM 654 C GLU A 70 0.495 7.274 0.736 1.00 0.21 C ATOM 655 O GLU A 70 1.281 7.175 1.674 1.00 0.25 O ATOM 656 CB GLU A 70 0.460 9.172 -0.890 1.00 0.28 C ATOM 657 CG GLU A 70 0.951 9.755 -2.201 1.00 0.39 C ATOM 658 CD GLU A 70 1.070 11.263 -2.158 1.00 0.67 C ATOM 659 OE1 GLU A 70 0.112 11.932 -1.702 1.00 0.81 O ATOM 660 OE2 GLU A 70 2.121 11.791 -2.584 1.00 1.10 O ATOM 0 H GLU A 70 -0.147 7.251 -2.342 1.00 0.18 H new ATOM 0 HA GLU A 70 2.044 7.766 -0.668 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.630 9.175 -0.886 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.783 9.816 -0.072 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.922 9.324 -2.445 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.266 9.471 -3.000 1.00 0.39 H new ATOM 667 N LYS A 71 -0.788 6.963 0.830 1.00 0.23 N ATOM 668 CA LYS A 71 -1.367 6.487 2.065 1.00 0.28 C ATOM 669 C LYS A 71 -0.488 5.397 2.652 1.00 0.30 C ATOM 670 O LYS A 71 -0.206 5.376 3.854 1.00 0.41 O ATOM 671 CB LYS A 71 -2.770 5.962 1.787 1.00 0.32 C ATOM 672 CG LYS A 71 -3.845 7.034 1.813 1.00 0.52 C ATOM 673 CD LYS A 71 -3.293 8.403 1.436 1.00 0.42 C ATOM 674 CE LYS A 71 -4.358 9.273 0.798 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.801 10.568 0.324 1.00 1.08 N ATOM 0 H LYS A 71 -1.448 7.034 0.056 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.432 7.301 2.787 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.779 5.476 0.811 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.014 5.198 2.525 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.645 6.763 1.124 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.285 7.082 2.809 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.903 8.897 2.326 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.458 8.283 0.746 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.807 8.742 -0.041 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.154 9.461 1.519 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.559 11.135 -0.106 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.395 11.086 1.129 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.059 10.389 -0.383 1.00 1.08 H new ATOM 689 N ILE A 72 -0.054 4.493 1.791 1.00 0.23 N ATOM 690 CA ILE A 72 0.802 3.397 2.196 1.00 0.25 C ATOM 691 C ILE A 72 2.178 3.927 2.531 1.00 0.24 C ATOM 692 O ILE A 72 2.774 3.561 3.543 1.00 0.29 O ATOM 693 CB ILE A 72 0.912 2.341 1.084 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.463 1.763 0.782 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.881 1.238 1.469 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.429 0.561 -0.131 1.00 0.34 C ATOM 0 H ILE A 72 -0.285 4.499 0.797 1.00 0.23 H new ATOM 0 HA ILE A 72 0.363 2.924 3.075 1.00 0.25 H new ATOM 0 HB ILE A 72 1.300 2.824 0.187 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.943 1.483 1.719 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.081 2.537 0.326 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.938 0.506 0.663 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.869 1.665 1.641 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.533 0.749 2.379 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.445 0.204 -0.301 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.022 0.840 -1.083 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.161 -0.230 0.331 1.00 0.34 H new ATOM 703 N PHE A 73 2.668 4.812 1.687 1.00 0.22 N ATOM 704 CA PHE A 73 3.971 5.413 1.903 1.00 0.25 C ATOM 705 C PHE A 73 4.040 5.936 3.333 1.00 0.31 C ATOM 706 O PHE A 73 4.959 5.611 4.091 1.00 0.41 O ATOM 707 CB PHE A 73 4.191 6.550 0.899 1.00 0.28 C ATOM 708 CG PHE A 73 5.470 7.318 1.093 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.716 7.986 2.280 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.431 7.363 0.095 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.896 8.686 2.468 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.611 8.059 0.276 1.00 0.66 C ATOM 713 CZ PHE A 73 7.824 8.759 1.439 1.00 0.64 C ATOM 0 H PHE A 73 2.186 5.131 0.847 1.00 0.22 H new ATOM 0 HA PHE A 73 4.755 4.671 1.754 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.181 6.134 -0.109 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.353 7.243 0.966 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.979 7.961 3.069 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.255 6.847 -0.837 1.00 0.54 H new ATOM 0 HE1 PHE A 73 7.093 9.173 3.412 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.366 8.053 -0.497 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.711 9.364 1.552 1.00 0.64 H new ATOM 723 N TRP A 74 3.034 6.720 3.699 1.00 0.34 N ATOM 724 CA TRP A 74 2.947 7.306 5.028 1.00 0.45 C ATOM 725 C TRP A 74 2.840 6.222 6.090 1.00 0.48 C ATOM 726 O TRP A 74 2.984 6.489 7.283 1.00 0.64 O ATOM 727 CB TRP A 74 1.734 8.234 5.130 1.00 0.59 C ATOM 728 CG TRP A 74 1.537 9.113 3.930 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.366 9.333 3.269 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.534 9.884 3.251 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.570 10.201 2.226 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.892 10.551 2.188 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.905 10.080 3.437 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.577 11.395 1.317 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.584 10.917 2.573 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.921 11.568 1.525 1.00 1.50 C ATOM 0 H TRP A 74 2.258 6.966 3.084 1.00 0.34 H new ATOM 0 HA TRP A 74 3.857 7.883 5.196 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.838 7.630 5.276 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.843 8.862 6.014 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.584 8.889 3.528 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.149 10.532 1.582 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.425 9.585 4.243 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.068 11.895 0.507 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.644 11.072 2.708 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.479 12.219 0.868 1.00 1.50 H new ATOM 747 N SER A 75 2.574 5.001 5.657 1.00 0.52 N ATOM 748 CA SER A 75 2.416 3.887 6.581 1.00 0.67 C ATOM 749 C SER A 75 3.717 3.107 6.786 1.00 0.76 C ATOM 750 O SER A 75 3.775 2.201 7.622 1.00 1.22 O ATOM 751 CB SER A 75 1.325 2.943 6.072 1.00 0.84 C ATOM 752 OG SER A 75 0.153 3.656 5.693 1.00 1.00 O ATOM 0 H SER A 75 2.463 4.755 4.673 1.00 0.52 H new ATOM 0 HA SER A 75 2.132 4.306 7.546 1.00 0.67 H new ATOM 0 HB2 SER A 75 1.700 2.378 5.219 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.077 2.220 6.849 1.00 0.84 H new ATOM 0 HG SER A 75 0.324 4.150 4.864 1.00 1.00 H new ATOM 758 N LEU A 76 4.747 3.436 6.026 1.00 0.64 N ATOM 759 CA LEU A 76 6.008 2.740 6.147 1.00 0.84 C ATOM 760 C LEU A 76 7.197 3.648 5.879 1.00 1.07 C ATOM 761 O LEU A 76 8.020 3.928 6.751 1.00 1.45 O ATOM 762 CB LEU A 76 6.017 1.632 5.129 1.00 0.92 C ATOM 763 CG LEU A 76 5.044 1.862 3.982 1.00 0.74 C ATOM 764 CD1 LEU A 76 5.690 1.548 2.646 1.00 1.19 C ATOM 765 CD2 LEU A 76 3.799 1.032 4.222 1.00 1.31 C ATOM 0 H LEU A 76 4.732 4.176 5.324 1.00 0.64 H new ATOM 0 HA LEU A 76 6.100 2.367 7.167 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.024 1.526 4.726 1.00 0.92 H new ATOM 0 HB3 LEU A 76 5.770 0.692 5.623 1.00 0.92 H new ATOM 0 HG LEU A 76 4.761 2.914 3.946 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.972 1.721 1.845 1.00 1.19 H new ATOM 0 HD12 LEU A 76 6.558 2.192 2.501 1.00 1.19 H new ATOM 0 HD13 LEU A 76 6.006 0.505 2.631 1.00 1.19 H new ATOM 0 HD21 LEU A 76 3.094 1.189 3.406 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.069 -0.023 4.271 1.00 1.31 H new ATOM 0 HD23 LEU A 76 3.337 1.332 5.163 1.00 1.31 H new