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+ 174:sc= 0 (180deg=-0.0349) USER MOD Single : A 38 GLN : amide:sc= -0.468 K(o=-0.47,f=-2.4) USER MOD Single : A 39 MET CE :methyl 171:sc= -15.6! (180deg=-16.3!) USER MOD Single : A 42 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0675) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.348 USER MOD Single : A 44 MET CE :methyl 136:sc= -2.86! (180deg=-4.97!) USER MOD Single : A 48 GLN : amide:sc= 0.0692 K(o=0.069,f=-8!) USER MOD Single : A 52 ASN :FLIP amide:sc= -4.33! C(o=-6!,f=-4.3!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -178:sc= 0.667 (180deg=0.655) USER MOD Single : A 65 SER OG : rot 16:sc= 0.188 USER MOD Single : A 66 GLN : amide:sc= -0.291! X(o=-0.29!,f=-0.55) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 54:sc= -0.086 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -7.152 -6.711 3.778 1.00 1.11 N ATOM 147 CA LYS A 35 -6.093 -7.351 3.006 1.00 0.99 C ATOM 148 C LYS A 35 -5.458 -6.375 2.020 1.00 0.77 C ATOM 149 O LYS A 35 -4.398 -6.641 1.469 1.00 0.72 O ATOM 150 CB LYS A 35 -6.651 -8.566 2.257 1.00 1.27 C ATOM 151 CG LYS A 35 -5.581 -9.475 1.671 1.00 1.65 C ATOM 152 CD LYS A 35 -5.233 -9.094 0.239 1.00 2.10 C ATOM 153 CE LYS A 35 -4.176 -10.016 -0.345 1.00 2.80 C ATOM 154 NZ LYS A 35 -4.716 -11.376 -0.610 1.00 3.09 N ATOM 0 HA LYS A 35 -5.320 -7.679 3.701 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.273 -9.146 2.939 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.299 -8.218 1.452 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -4.684 -9.424 2.288 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -5.928 -10.508 1.698 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -6.131 -9.134 -0.377 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -4.874 -8.065 0.213 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -3.794 -9.590 -1.272 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -3.334 -10.087 0.344 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -3.997 -11.945 -1.101 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -4.964 -11.833 0.291 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -5.565 -11.302 -1.206 1.00 3.09 H new ATOM 168 N ARG A 36 -6.079 -5.223 1.851 1.00 0.85 N ATOM 169 CA ARG A 36 -5.611 -4.224 0.936 1.00 0.99 C ATOM 170 C ARG A 36 -4.117 -4.026 1.063 1.00 0.92 C ATOM 171 O ARG A 36 -3.364 -4.213 0.112 1.00 0.97 O ATOM 172 CB ARG A 36 -6.327 -2.942 1.271 1.00 1.30 C ATOM 173 CG ARG A 36 -5.852 -1.756 0.477 1.00 2.08 C ATOM 174 CD ARG A 36 -6.576 -1.676 -0.846 1.00 1.96 C ATOM 175 NE ARG A 36 -6.106 -0.565 -1.674 1.00 2.69 N ATOM 176 CZ ARG A 36 -6.230 -0.521 -3.001 1.00 3.46 C ATOM 177 NH1 ARG A 36 -6.800 -1.524 -3.650 1.00 3.76 N ATOM 178 NH2 ARG A 36 -5.790 0.532 -3.677 1.00 4.32 N ATOM 0 H ARG A 36 -6.928 -4.961 2.353 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.813 -4.533 -0.089 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.395 -3.078 1.100 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.198 -2.732 2.333 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.020 -0.841 1.045 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -4.778 -1.833 0.306 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.441 -2.612 -1.388 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -7.645 -1.564 -0.666 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.656 0.223 -1.208 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -7.146 -2.334 -3.135 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -6.893 -1.487 -4.665 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -5.355 1.311 -3.182 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -5.886 0.563 -4.692 1.00 4.32 H new ATOM 190 N ARG A 37 -3.703 -3.660 2.250 1.00 0.98 N ATOM 191 CA ARG A 37 -2.300 -3.439 2.521 1.00 1.15 C ATOM 192 C ARG A 37 -1.558 -4.753 2.351 1.00 0.98 C ATOM 193 O ARG A 37 -0.405 -4.783 1.933 1.00 1.10 O ATOM 194 CB ARG A 37 -2.124 -2.867 3.925 1.00 1.43 C ATOM 195 CG ARG A 37 -3.438 -2.405 4.527 1.00 1.65 C ATOM 196 CD ARG A 37 -4.192 -3.569 5.125 1.00 2.38 C ATOM 197 NE ARG A 37 -3.588 -4.032 6.370 1.00 2.87 N ATOM 198 CZ ARG A 37 -3.619 -3.352 7.512 1.00 3.44 C ATOM 199 NH1 ARG A 37 -4.135 -2.133 7.548 1.00 3.74 N ATOM 200 NH2 ARG A 37 -3.104 -3.879 8.609 1.00 4.10 N ATOM 0 H ARG A 37 -4.319 -3.508 3.049 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.887 -2.713 1.821 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.677 -3.624 4.570 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.429 -2.028 3.889 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.248 -1.656 5.295 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -4.047 -1.927 3.760 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -5.225 -3.274 5.311 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -4.219 -4.390 4.408 1.00 2.38 H new ATOM 0 HE ARG A 37 -3.112 -4.934 6.364 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -4.510 -1.713 6.698 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -4.157 -1.614 8.426 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -2.683 -4.807 8.580 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -3.128 -3.357 9.485 1.00 4.10 H new ATOM 212 N GLN A 38 -2.246 -5.848 2.656 1.00 0.83 N ATOM 213 CA GLN A 38 -1.655 -7.161 2.501 1.00 0.84 C ATOM 214 C GLN A 38 -1.328 -7.392 1.047 1.00 0.68 C ATOM 215 O GLN A 38 -0.283 -7.938 0.726 1.00 0.73 O ATOM 216 CB GLN A 38 -2.594 -8.255 2.989 1.00 0.91 C ATOM 217 CG GLN A 38 -2.107 -8.942 4.246 1.00 1.48 C ATOM 218 CD GLN A 38 -3.023 -10.059 4.705 1.00 1.79 C ATOM 219 OE1 GLN A 38 -3.629 -10.762 3.893 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.143 -10.226 6.012 1.00 2.29 N ATOM 0 H GLN A 38 -3.203 -5.848 3.008 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.747 -7.200 3.103 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.577 -7.824 3.176 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.716 -8.998 2.201 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -1.110 -9.347 4.069 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.015 -8.205 5.044 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -2.625 -9.624 6.653 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -3.753 -10.956 6.379 1.00 2.29 H new ATOM 228 N MET A 39 -2.220 -6.965 0.165 1.00 0.59 N ATOM 229 CA MET A 39 -1.991 -7.128 -1.255 1.00 0.57 C ATOM 230 C MET A 39 -0.551 -6.782 -1.521 1.00 0.45 C ATOM 231 O MET A 39 0.188 -7.548 -2.133 1.00 0.46 O ATOM 232 CB MET A 39 -2.909 -6.221 -2.070 1.00 0.72 C ATOM 233 CG MET A 39 -4.384 -6.524 -1.886 1.00 0.86 C ATOM 234 SD MET A 39 -5.435 -5.451 -2.885 1.00 1.35 S ATOM 235 CE MET A 39 -4.779 -3.844 -2.442 1.00 2.17 C ATOM 0 H MET A 39 -3.099 -6.508 0.408 1.00 0.59 H new ATOM 0 HA MET A 39 -2.207 -8.154 -1.551 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.722 -5.184 -1.791 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.656 -6.317 -3.126 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.575 -7.564 -2.151 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.647 -6.410 -0.835 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.211 -3.083 -3.092 1.00 2.17 H new ATOM 0 HE2 MET A 39 -5.031 -3.622 -1.405 1.00 2.17 H new ATOM 0 HE3 MET A 39 -3.695 -3.848 -2.559 1.00 2.17 H new ATOM 245 N LEU A 40 -0.152 -5.620 -1.039 1.00 0.43 N ATOM 246 CA LEU A 40 1.223 -5.188 -1.181 1.00 0.39 C ATOM 247 C LEU A 40 2.144 -6.328 -0.768 1.00 0.32 C ATOM 248 O LEU A 40 3.027 -6.753 -1.515 1.00 0.33 O ATOM 249 CB LEU A 40 1.481 -3.973 -0.301 1.00 0.51 C ATOM 250 CG LEU A 40 0.723 -2.721 -0.721 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.106 -2.336 -2.135 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.779 -2.934 -0.617 1.00 0.91 C ATOM 0 H LEU A 40 -0.758 -4.962 -0.548 1.00 0.43 H new ATOM 0 HA LEU A 40 1.415 -4.915 -2.219 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.211 -4.219 0.726 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.549 -3.756 -0.306 1.00 0.51 H new ATOM 0 HG LEU A 40 0.995 -1.910 -0.046 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.560 -1.440 -2.429 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.177 -2.140 -2.181 1.00 1.45 H new ATOM 0 HD13 LEU A 40 0.857 -3.151 -2.814 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -1.297 -2.025 -0.922 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -1.076 -3.757 -1.267 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -1.042 -3.173 0.413 1.00 0.91 H new ATOM 260 N LEU A 41 1.899 -6.835 0.427 1.00 0.34 N ATOM 261 CA LEU A 41 2.675 -7.927 0.981 1.00 0.37 C ATOM 262 C LEU A 41 2.601 -9.144 0.082 1.00 0.36 C ATOM 263 O LEU A 41 3.576 -9.869 -0.084 1.00 0.45 O ATOM 264 CB LEU A 41 2.169 -8.268 2.381 1.00 0.46 C ATOM 265 CG LEU A 41 2.861 -7.512 3.514 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.042 -8.318 4.021 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.313 -6.144 3.033 1.00 0.91 C ATOM 0 H LEU A 41 1.156 -6.500 1.040 1.00 0.34 H new ATOM 0 HA LEU A 41 3.717 -7.616 1.048 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.100 -8.062 2.426 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.295 -9.338 2.547 1.00 0.46 H new ATOM 0 HG LEU A 41 2.156 -7.370 4.333 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.533 -7.775 4.829 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.693 -9.282 4.391 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.750 -8.477 3.208 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.805 -5.615 3.850 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.012 -6.262 2.205 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.448 -5.572 2.699 1.00 0.91 H new ATOM 275 N LYS A 42 1.447 -9.356 -0.504 1.00 0.40 N ATOM 276 CA LYS A 42 1.246 -10.480 -1.395 1.00 0.48 C ATOM 277 C LYS A 42 1.843 -10.151 -2.754 1.00 0.46 C ATOM 278 O LYS A 42 2.143 -11.034 -3.556 1.00 0.55 O ATOM 279 CB LYS A 42 -0.246 -10.799 -1.514 1.00 0.59 C ATOM 280 CG LYS A 42 -0.820 -11.512 -0.293 1.00 0.75 C ATOM 281 CD LYS A 42 -0.345 -10.882 1.009 1.00 0.98 C ATOM 282 CE LYS A 42 -0.861 -11.637 2.223 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.223 -12.971 2.359 1.00 1.83 N ATOM 0 H LYS A 42 0.627 -8.763 -0.381 1.00 0.40 H new ATOM 0 HA LYS A 42 1.745 -11.362 -0.994 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.795 -9.871 -1.673 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.407 -11.420 -2.395 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.909 -11.483 -0.334 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.528 -12.562 -0.316 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.745 -10.865 1.028 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.681 -9.846 1.055 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.672 -11.051 3.122 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.941 -11.758 2.143 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.485 -13.389 3.275 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -0.548 -13.591 1.590 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.811 -12.868 2.308 1.00 1.83 H new ATOM 297 N TYR A 43 2.028 -8.868 -2.992 1.00 0.40 N ATOM 298 CA TYR A 43 2.583 -8.386 -4.240 1.00 0.42 C ATOM 299 C TYR A 43 4.103 -8.425 -4.197 1.00 0.42 C ATOM 300 O TYR A 43 4.756 -8.618 -5.216 1.00 0.55 O ATOM 301 CB TYR A 43 2.106 -6.956 -4.503 1.00 0.45 C ATOM 302 CG TYR A 43 0.978 -6.861 -5.507 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.335 -7.103 -5.125 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.227 -6.536 -6.833 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.369 -7.024 -6.039 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.199 -6.457 -7.754 1.00 0.96 C ATOM 307 CZ TYR A 43 -1.095 -6.673 -7.353 1.00 0.93 C ATOM 308 OH TYR A 43 -2.126 -6.623 -8.266 1.00 1.17 O ATOM 0 H TYR A 43 1.798 -8.131 -2.326 1.00 0.40 H new ATOM 0 HA TYR A 43 2.241 -9.034 -5.047 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.780 -6.513 -3.562 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.948 -6.362 -4.860 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.552 -7.357 -4.098 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.241 -6.342 -7.151 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.383 -7.234 -5.732 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.414 -6.226 -8.787 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.774 -6.361 -9.142 1.00 1.17 H new ATOM 318 N MET A 44 4.653 -8.240 -3.008 1.00 0.34 N ATOM 319 CA MET A 44 6.102 -8.239 -2.830 1.00 0.40 C ATOM 320 C MET A 44 6.571 -9.451 -2.037 1.00 0.39 C ATOM 321 O MET A 44 7.623 -10.031 -2.321 1.00 0.52 O ATOM 322 CB MET A 44 6.524 -6.974 -2.098 1.00 0.42 C ATOM 323 CG MET A 44 5.952 -6.876 -0.692 1.00 0.44 C ATOM 324 SD MET A 44 6.172 -5.243 0.033 1.00 0.96 S ATOM 325 CE MET A 44 5.453 -4.211 -1.242 1.00 1.37 C ATOM 0 H MET A 44 4.122 -8.088 -2.151 1.00 0.34 H new ATOM 0 HA MET A 44 6.559 -8.278 -3.819 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.612 -6.939 -2.044 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.206 -6.105 -2.674 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.889 -7.117 -0.718 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.432 -7.620 -0.056 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.818 -3.454 -0.782 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.248 -3.723 -1.807 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.855 -4.827 -1.914 1.00 1.37 H new ATOM 335 N GLY A 45 5.800 -9.805 -1.027 1.00 0.32 N ATOM 336 CA GLY A 45 6.136 -10.937 -0.193 1.00 0.40 C ATOM 337 C GLY A 45 6.917 -10.528 1.038 1.00 0.37 C ATOM 338 O GLY A 45 7.887 -11.190 1.420 1.00 0.51 O ATOM 0 H GLY A 45 4.939 -9.325 -0.766 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.222 -11.446 0.111 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.721 -11.652 -0.772 1.00 0.40 H new ATOM 342 N GLY A 46 6.500 -9.440 1.667 1.00 0.32 N ATOM 343 CA GLY A 46 7.178 -8.974 2.852 1.00 0.40 C ATOM 344 C GLY A 46 7.094 -7.472 2.993 1.00 0.32 C ATOM 345 O GLY A 46 7.586 -6.736 2.142 1.00 0.30 O ATOM 0 H GLY A 46 5.704 -8.873 1.376 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.740 -9.447 3.731 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.224 -9.278 2.815 1.00 0.40 H new ATOM 349 N LEU A 47 6.468 -7.019 4.062 1.00 0.33 N ATOM 350 CA LEU A 47 6.308 -5.597 4.301 1.00 0.32 C ATOM 351 C LEU A 47 7.615 -4.873 4.070 1.00 0.29 C ATOM 352 O LEU A 47 7.643 -3.759 3.551 1.00 0.30 O ATOM 353 CB LEU A 47 5.820 -5.343 5.721 1.00 0.43 C ATOM 354 CG LEU A 47 5.527 -3.882 6.062 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.541 -3.282 5.075 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.994 -3.770 7.480 1.00 1.21 C ATOM 0 H LEU A 47 6.061 -7.617 4.781 1.00 0.33 H new ATOM 0 HA LEU A 47 5.564 -5.217 3.601 1.00 0.32 H new ATOM 0 HB2 LEU A 47 4.914 -5.926 5.885 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.570 -5.718 6.417 1.00 0.43 H new ATOM 0 HG LEU A 47 6.459 -3.321 5.992 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.349 -2.242 5.339 1.00 1.30 H new ATOM 0 HD12 LEU A 47 4.958 -3.330 4.069 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.607 -3.843 5.107 1.00 1.30 H new ATOM 0 HD21 LEU A 47 4.789 -2.724 7.710 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.074 -4.348 7.570 1.00 1.21 H new ATOM 0 HD23 LEU A 47 5.735 -4.157 8.179 1.00 1.21 H new ATOM 364 N GLN A 48 8.705 -5.499 4.466 1.00 0.36 N ATOM 365 CA GLN A 48 10.005 -4.904 4.273 1.00 0.41 C ATOM 366 C GLN A 48 10.109 -4.427 2.842 1.00 0.36 C ATOM 367 O GLN A 48 10.501 -3.292 2.575 1.00 0.38 O ATOM 368 CB GLN A 48 11.111 -5.911 4.558 1.00 0.57 C ATOM 369 CG GLN A 48 12.457 -5.269 4.842 1.00 0.76 C ATOM 370 CD GLN A 48 12.414 -4.345 6.040 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.220 -3.133 5.906 1.00 2.15 O ATOM 372 NE2 GLN A 48 12.576 -4.915 7.221 1.00 2.02 N ATOM 0 H GLN A 48 8.714 -6.413 4.920 1.00 0.36 H new ATOM 0 HA GLN A 48 10.122 -4.068 4.963 1.00 0.41 H new ATOM 0 HB2 GLN A 48 10.822 -6.524 5.412 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.210 -6.581 3.704 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.199 -6.048 5.014 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.781 -4.708 3.965 1.00 0.76 H new ATOM 0 HE21 GLN A 48 12.734 -5.921 7.285 1.00 2.02 H new ATOM 0 HE22 GLN A 48 12.543 -4.349 8.069 1.00 2.02 H new ATOM 380 N GLY A 49 9.701 -5.296 1.926 1.00 0.44 N ATOM 381 CA GLY A 49 9.760 -4.970 0.519 1.00 0.51 C ATOM 382 C GLY A 49 8.935 -3.749 0.215 1.00 0.45 C ATOM 383 O GLY A 49 9.143 -3.062 -0.790 1.00 0.55 O ATOM 0 H GLY A 49 9.330 -6.223 2.136 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.795 -4.797 0.225 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.399 -5.814 -0.069 1.00 0.51 H new ATOM 387 N LEU A 50 7.985 -3.495 1.086 1.00 0.37 N ATOM 388 CA LEU A 50 7.109 -2.352 0.964 1.00 0.43 C ATOM 389 C LEU A 50 7.779 -1.147 1.594 1.00 0.40 C ATOM 390 O LEU A 50 7.691 -0.028 1.098 1.00 0.56 O ATOM 391 CB LEU A 50 5.775 -2.650 1.642 1.00 0.46 C ATOM 392 CG LEU A 50 4.936 -1.431 1.987 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.857 -0.471 0.809 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.540 -1.853 2.421 1.00 0.59 C ATOM 0 H LEU A 50 7.797 -4.078 1.902 1.00 0.37 H new ATOM 0 HA LEU A 50 6.915 -2.139 -0.087 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.192 -3.299 0.989 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.968 -3.209 2.558 1.00 0.46 H new ATOM 0 HG LEU A 50 5.419 -0.912 2.815 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.251 0.392 1.083 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.860 -0.140 0.542 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.403 -0.977 -0.043 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.952 -0.968 2.665 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.056 -2.398 1.611 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.610 -2.495 3.299 1.00 0.59 H new ATOM 402 N ARG A 51 8.484 -1.400 2.674 1.00 0.31 N ATOM 403 CA ARG A 51 9.189 -0.350 3.387 1.00 0.40 C ATOM 404 C ARG A 51 10.173 0.344 2.467 1.00 0.42 C ATOM 405 O ARG A 51 10.399 1.549 2.559 1.00 0.61 O ATOM 406 CB ARG A 51 9.905 -0.934 4.593 1.00 0.46 C ATOM 407 CG ARG A 51 8.968 -1.708 5.491 1.00 0.70 C ATOM 408 CD ARG A 51 9.190 -1.362 6.950 1.00 0.88 C ATOM 409 NE ARG A 51 10.567 -1.615 7.345 1.00 1.60 N ATOM 410 CZ ARG A 51 11.338 -0.723 7.958 1.00 2.23 C ATOM 411 NH1 ARG A 51 10.840 0.451 8.324 1.00 2.53 N ATOM 412 NH2 ARG A 51 12.601 -1.018 8.227 1.00 3.08 N ATOM 0 H ARG A 51 8.587 -2.329 3.082 1.00 0.31 H new ATOM 0 HA ARG A 51 8.467 0.389 3.733 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.707 -1.590 4.255 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.370 -0.129 5.163 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.936 -1.490 5.217 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.119 -2.777 5.342 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.947 -0.313 7.119 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.516 -1.950 7.573 1.00 0.88 H new ATOM 0 HE ARG A 51 10.964 -2.532 7.139 1.00 1.60 H new ATOM 0 HH11 ARG A 51 9.862 0.671 8.135 1.00 2.53 H new ATOM 0 HH12 ARG A 51 11.435 1.133 8.794 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.979 -1.928 7.964 1.00 3.08 H new ATOM 0 HH22 ARG A 51 13.195 -0.335 8.697 1.00 3.08 H new ATOM 424 N ASN A 52 10.765 -0.433 1.583 1.00 0.40 N ATOM 425 CA ASN A 52 11.724 0.110 0.624 1.00 0.51 C ATOM 426 C ASN A 52 11.007 0.528 -0.648 1.00 0.47 C ATOM 427 O ASN A 52 11.629 0.991 -1.607 1.00 0.65 O ATOM 428 CB ASN A 52 12.827 -0.892 0.290 1.00 0.68 C ATOM 429 CG ASN A 52 12.314 -2.309 0.177 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.342 -3.031 1.283 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 11.910 -2.756 -0.893 1.00 1.39 N flip ATOM 0 H ASN A 52 10.605 -1.437 1.503 1.00 0.40 H new ATOM 0 HA ASN A 52 12.193 0.979 1.086 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.300 -0.605 -0.649 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.597 -0.849 1.061 1.00 0.68 H new ATOM 0 HD21 ASN A 52 11.905 -2.164 -1.724 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.579 -3.719 -0.951 1.00 1.39 H new ATOM 437 N ALA A 53 9.696 0.368 -0.640 1.00 0.39 N ATOM 438 CA ALA A 53 8.872 0.730 -1.779 1.00 0.35 C ATOM 439 C ALA A 53 8.113 2.010 -1.484 1.00 0.32 C ATOM 440 O ALA A 53 7.334 2.076 -0.540 1.00 0.50 O ATOM 441 CB ALA A 53 7.904 -0.391 -2.115 1.00 0.38 C ATOM 0 H ALA A 53 9.176 -0.014 0.150 1.00 0.39 H new ATOM 0 HA ALA A 53 9.520 0.893 -2.640 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.295 -0.101 -2.971 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.464 -1.295 -2.357 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.258 -0.583 -1.258 1.00 0.38 H new ATOM 447 N SER A 54 8.348 3.029 -2.281 1.00 0.27 N ATOM 448 CA SER A 54 7.685 4.282 -2.090 1.00 0.28 C ATOM 449 C SER A 54 6.479 4.331 -3.002 1.00 0.22 C ATOM 450 O SER A 54 6.187 3.362 -3.696 1.00 0.26 O ATOM 451 CB SER A 54 8.647 5.429 -2.383 1.00 0.38 C ATOM 452 OG SER A 54 9.921 5.177 -1.813 1.00 0.86 O ATOM 0 H SER A 54 8.997 3.005 -3.068 1.00 0.27 H new ATOM 0 HA SER A 54 7.354 4.384 -1.056 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.745 5.561 -3.461 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.243 6.359 -1.984 1.00 0.38 H new ATOM 0 HG SER A 54 10.523 5.924 -2.014 1.00 0.86 H new ATOM 458 N VAL A 55 5.803 5.447 -3.030 1.00 0.23 N ATOM 459 CA VAL A 55 4.626 5.589 -3.852 1.00 0.23 C ATOM 460 C VAL A 55 4.928 5.155 -5.276 1.00 0.24 C ATOM 461 O VAL A 55 4.062 4.659 -5.989 1.00 0.28 O ATOM 462 CB VAL A 55 4.167 7.044 -3.857 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.668 7.433 -5.233 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.107 7.280 -2.793 1.00 0.35 C ATOM 0 H VAL A 55 6.047 6.278 -2.491 1.00 0.23 H new ATOM 0 HA VAL A 55 3.837 4.959 -3.442 1.00 0.23 H new ATOM 0 HB VAL A 55 5.019 7.680 -3.616 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.344 8.474 -5.222 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.472 7.311 -5.959 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.829 6.795 -5.510 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.795 8.324 -2.815 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.247 6.640 -2.988 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.518 7.045 -1.811 1.00 0.35 H new ATOM 470 N GLU A 56 6.174 5.321 -5.668 1.00 0.28 N ATOM 471 CA GLU A 56 6.601 4.970 -7.007 1.00 0.36 C ATOM 472 C GLU A 56 6.399 3.489 -7.247 1.00 0.35 C ATOM 473 O GLU A 56 6.040 3.059 -8.337 1.00 0.46 O ATOM 474 CB GLU A 56 8.065 5.334 -7.185 1.00 0.43 C ATOM 475 CG GLU A 56 8.864 5.272 -5.895 1.00 0.55 C ATOM 476 CD GLU A 56 10.353 5.358 -6.132 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.760 5.819 -7.219 1.00 1.37 O ATOM 478 OE2 GLU A 56 11.129 4.948 -5.240 1.00 1.90 O ATOM 0 H GLU A 56 6.913 5.699 -5.075 1.00 0.28 H new ATOM 0 HA GLU A 56 6.003 5.524 -7.731 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.513 4.659 -7.914 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.134 6.340 -7.598 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.556 6.088 -5.241 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.635 4.342 -5.374 1.00 0.55 H new ATOM 485 N GLU A 57 6.657 2.723 -6.213 1.00 0.29 N ATOM 486 CA GLU A 57 6.504 1.286 -6.264 1.00 0.34 C ATOM 487 C GLU A 57 5.091 0.911 -5.879 1.00 0.30 C ATOM 488 O GLU A 57 4.406 0.154 -6.568 1.00 0.36 O ATOM 489 CB GLU A 57 7.461 0.639 -5.280 1.00 0.39 C ATOM 490 CG GLU A 57 8.157 -0.594 -5.808 1.00 0.71 C ATOM 491 CD GLU A 57 8.423 -0.526 -7.294 1.00 1.09 C ATOM 492 OE1 GLU A 57 9.417 0.115 -7.696 1.00 1.59 O ATOM 493 OE2 GLU A 57 7.636 -1.107 -8.072 1.00 1.54 O ATOM 0 H GLU A 57 6.979 3.077 -5.312 1.00 0.29 H new ATOM 0 HA GLU A 57 6.718 0.942 -7.276 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.215 1.371 -4.990 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.911 0.373 -4.378 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.102 -0.726 -5.280 1.00 0.71 H new ATOM 0 HG3 GLU A 57 7.546 -1.471 -5.593 1.00 0.71 H new ATOM 500 N ILE A 58 4.672 1.466 -4.760 1.00 0.24 N ATOM 501 CA ILE A 58 3.367 1.206 -4.210 1.00 0.24 C ATOM 502 C ILE A 58 2.276 1.593 -5.191 1.00 0.27 C ATOM 503 O ILE A 58 1.207 0.994 -5.218 1.00 0.36 O ATOM 504 CB ILE A 58 3.172 1.986 -2.909 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.198 1.553 -1.858 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.766 1.772 -2.408 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.505 2.631 -0.839 1.00 0.30 C ATOM 0 H ILE A 58 5.234 2.113 -4.207 1.00 0.24 H new ATOM 0 HA ILE A 58 3.299 0.137 -4.009 1.00 0.24 H new ATOM 0 HB ILE A 58 3.325 3.048 -3.100 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.826 0.669 -1.340 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.121 1.264 -2.360 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.622 2.326 -1.480 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.056 2.125 -3.156 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.603 0.710 -2.225 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.239 2.258 -0.124 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.906 3.508 -1.347 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.591 2.904 -0.311 1.00 0.30 H new ATOM 514 N ALA A 59 2.542 2.589 -6.004 1.00 0.24 N ATOM 515 CA ALA A 59 1.561 3.037 -6.974 1.00 0.28 C ATOM 516 C ALA A 59 1.494 2.074 -8.152 1.00 0.34 C ATOM 517 O ALA A 59 1.136 2.461 -9.266 1.00 0.43 O ATOM 518 CB ALA A 59 1.879 4.444 -7.442 1.00 0.29 C ATOM 0 H ALA A 59 3.423 3.104 -6.016 1.00 0.24 H new ATOM 0 HA ALA A 59 0.583 3.053 -6.494 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.132 4.763 -8.169 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.868 5.122 -6.589 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.866 4.459 -7.905 1.00 0.29 H new ATOM 524 N LYS A 60 1.849 0.819 -7.907 1.00 0.34 N ATOM 525 CA LYS A 60 1.834 -0.199 -8.948 1.00 0.42 C ATOM 526 C LYS A 60 1.048 -1.397 -8.464 1.00 0.42 C ATOM 527 O LYS A 60 1.386 -2.550 -8.752 1.00 0.51 O ATOM 528 CB LYS A 60 3.256 -0.622 -9.314 1.00 0.49 C ATOM 529 CG LYS A 60 3.954 0.312 -10.288 1.00 0.61 C ATOM 530 CD LYS A 60 4.124 1.702 -9.702 1.00 0.60 C ATOM 531 CE LYS A 60 4.896 2.615 -10.640 1.00 0.75 C ATOM 532 NZ LYS A 60 6.318 2.210 -10.769 1.00 1.10 N ATOM 0 H LYS A 60 2.152 0.482 -6.993 1.00 0.34 H new ATOM 0 HA LYS A 60 1.362 0.215 -9.839 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.850 -0.687 -8.402 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.225 -1.622 -9.746 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.931 -0.096 -10.548 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.378 0.373 -11.211 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.144 2.134 -9.498 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.647 1.634 -8.748 1.00 0.60 H new ATOM 0 HE2 LYS A 60 4.426 2.605 -11.623 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.843 3.640 -10.272 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.815 2.880 -11.391 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.766 2.212 -9.830 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.371 1.255 -11.176 1.00 1.10 H new ATOM 546 N VAL A 61 0.009 -1.114 -7.711 1.00 0.39 N ATOM 547 CA VAL A 61 -0.835 -2.156 -7.172 1.00 0.43 C ATOM 548 C VAL A 61 -2.315 -1.809 -7.378 1.00 0.50 C ATOM 549 O VAL A 61 -2.644 -0.719 -7.847 1.00 0.58 O ATOM 550 CB VAL A 61 -0.512 -2.408 -5.680 1.00 0.43 C ATOM 551 CG1 VAL A 61 0.102 -3.788 -5.487 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.438 -1.357 -5.144 1.00 0.35 C ATOM 0 H VAL A 61 -0.272 -0.167 -7.457 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.632 -3.081 -7.711 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.450 -2.351 -5.128 1.00 0.43 H new ATOM 0 HG11 VAL A 61 0.321 -3.944 -4.431 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.599 -4.549 -5.828 1.00 0.54 H new ATOM 0 HG13 VAL A 61 1.024 -3.860 -6.063 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.648 -1.558 -4.094 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.368 -1.384 -5.712 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.018 -0.372 -5.241 1.00 0.35 H new ATOM 558 N PRO A 62 -3.217 -2.717 -7.003 1.00 0.56 N ATOM 559 CA PRO A 62 -4.669 -2.565 -7.170 1.00 0.66 C ATOM 560 C PRO A 62 -5.170 -1.173 -6.833 1.00 0.71 C ATOM 561 O PRO A 62 -5.458 -0.869 -5.672 1.00 1.49 O ATOM 562 CB PRO A 62 -5.250 -3.578 -6.171 1.00 0.75 C ATOM 563 CG PRO A 62 -4.075 -4.042 -5.378 1.00 0.72 C ATOM 564 CD PRO A 62 -2.922 -3.961 -6.319 1.00 0.62 C ATOM 0 HA PRO A 62 -4.963 -2.728 -8.207 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.003 -3.117 -5.531 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.734 -4.408 -6.685 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -3.916 -3.412 -4.503 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.219 -5.060 -5.017 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -1.965 -3.929 -5.798 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -2.885 -4.810 -7.002 1.00 0.62 H new ATOM 572 N GLY A 63 -5.264 -0.322 -7.833 1.00 0.68 N ATOM 573 CA GLY A 63 -5.748 1.019 -7.606 1.00 0.65 C ATOM 574 C GLY A 63 -4.797 1.832 -6.758 1.00 0.48 C ATOM 575 O GLY A 63 -4.802 3.062 -6.799 1.00 0.52 O ATOM 0 H GLY A 63 -5.014 -0.533 -8.799 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -5.895 1.518 -8.564 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.721 0.975 -7.117 1.00 0.65 H new ATOM 579 N ILE A 64 -3.991 1.139 -5.977 1.00 0.39 N ATOM 580 CA ILE A 64 -3.040 1.756 -5.123 1.00 0.30 C ATOM 581 C ILE A 64 -2.135 2.691 -5.887 1.00 0.39 C ATOM 582 O ILE A 64 -1.241 2.271 -6.616 1.00 0.41 O ATOM 583 CB ILE A 64 -2.185 0.702 -4.411 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.092 -0.286 -3.661 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.206 1.384 -3.479 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.365 -1.229 -2.721 1.00 0.42 C ATOM 0 H ILE A 64 -3.992 0.120 -5.930 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.599 2.332 -4.386 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.610 0.135 -5.143 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.827 0.280 -3.089 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.644 -0.878 -4.392 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.600 0.632 -2.974 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.558 2.047 -4.053 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.754 1.965 -2.738 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.086 -1.888 -2.237 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.650 -1.826 -3.286 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.836 -0.651 -1.963 1.00 0.42 H new ATOM 593 N SER A 65 -2.437 3.954 -5.752 1.00 0.58 N ATOM 594 CA SER A 65 -1.675 5.011 -6.332 1.00 0.80 C ATOM 595 C SER A 65 -1.795 6.154 -5.360 1.00 0.98 C ATOM 596 O SER A 65 -2.510 6.021 -4.369 1.00 1.90 O ATOM 597 CB SER A 65 -2.213 5.391 -7.711 1.00 0.75 C ATOM 598 OG SER A 65 -1.810 4.457 -8.702 1.00 1.17 O ATOM 0 H SER A 65 -3.244 4.278 -5.219 1.00 0.58 H new ATOM 0 HA SER A 65 -0.636 4.724 -6.493 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.301 5.440 -7.677 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.857 6.385 -7.980 1.00 0.75 H new ATOM 0 HG SER A 65 -1.496 3.636 -8.269 1.00 1.17 H new ATOM 604 N GLN A 66 -1.074 7.218 -5.594 1.00 0.76 N ATOM 605 CA GLN A 66 -1.127 8.392 -4.733 1.00 0.75 C ATOM 606 C GLN A 66 -2.086 8.200 -3.552 1.00 0.61 C ATOM 607 O GLN A 66 -1.680 8.254 -2.392 1.00 0.69 O ATOM 608 CB GLN A 66 -1.606 9.571 -5.558 1.00 0.79 C ATOM 609 CG GLN A 66 -1.575 10.904 -4.822 1.00 1.07 C ATOM 610 CD GLN A 66 -0.496 11.833 -5.341 1.00 1.20 C ATOM 611 OE1 GLN A 66 -0.653 12.465 -6.389 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.597 11.942 -4.603 1.00 1.26 N ATOM 0 H GLN A 66 -0.432 7.305 -6.382 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.128 8.562 -4.330 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.988 9.649 -6.453 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.626 9.376 -5.891 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -2.545 11.391 -4.919 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.414 10.724 -3.759 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.687 11.402 -3.743 1.00 1.26 H new ATOM 0 HE22 GLN A 66 1.349 12.566 -4.894 1.00 1.26 H new ATOM 620 N GLY A 67 -3.352 7.942 -3.844 1.00 0.48 N ATOM 621 CA GLY A 67 -4.322 7.752 -2.787 1.00 0.48 C ATOM 622 C GLY A 67 -3.899 6.658 -1.831 1.00 0.41 C ATOM 623 O GLY A 67 -3.676 6.903 -0.649 1.00 0.55 O ATOM 0 H GLY A 67 -3.724 7.861 -4.790 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.450 8.685 -2.239 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.290 7.502 -3.222 1.00 0.48 H new ATOM 627 N LEU A 68 -3.761 5.453 -2.350 1.00 0.27 N ATOM 628 CA LEU A 68 -3.350 4.319 -1.546 1.00 0.24 C ATOM 629 C LEU A 68 -1.839 4.294 -1.462 1.00 0.19 C ATOM 630 O LEU A 68 -1.265 4.087 -0.403 1.00 0.19 O ATOM 631 CB LEU A 68 -3.876 3.010 -2.156 1.00 0.27 C ATOM 632 CG LEU A 68 -4.221 1.915 -1.141 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.059 1.672 -0.202 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.468 2.283 -0.351 1.00 0.42 C ATOM 0 H LEU A 68 -3.929 5.234 -3.332 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.767 4.415 -0.543 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.766 3.233 -2.744 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.127 2.622 -2.846 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.421 0.996 -1.692 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.324 0.891 0.511 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.187 1.358 -0.776 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -2.828 2.591 0.336 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -5.693 1.491 0.363 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.297 3.217 0.185 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.309 2.405 -1.034 1.00 0.42 H new ATOM 642 N ALA A 69 -1.211 4.535 -2.591 1.00 0.19 N ATOM 643 CA ALA A 69 0.236 4.553 -2.667 1.00 0.18 C ATOM 644 C ALA A 69 0.810 5.334 -1.500 1.00 0.15 C ATOM 645 O ALA A 69 1.677 4.848 -0.775 1.00 0.20 O ATOM 646 CB ALA A 69 0.706 5.139 -3.989 1.00 0.24 C ATOM 0 H ALA A 69 -1.682 4.723 -3.476 1.00 0.19 H new ATOM 0 HA ALA A 69 0.596 3.526 -2.612 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.796 5.141 -4.019 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.321 4.536 -4.812 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.339 6.161 -4.085 1.00 0.24 H new ATOM 652 N GLU A 70 0.310 6.539 -1.317 1.00 0.18 N ATOM 653 CA GLU A 70 0.760 7.374 -0.225 1.00 0.21 C ATOM 654 C GLU A 70 0.362 6.735 1.090 1.00 0.21 C ATOM 655 O GLU A 70 1.172 6.595 2.003 1.00 0.25 O ATOM 656 CB GLU A 70 0.150 8.761 -0.352 1.00 0.28 C ATOM 657 CG GLU A 70 0.574 9.480 -1.608 1.00 0.39 C ATOM 658 CD GLU A 70 0.296 10.959 -1.535 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.730 11.346 -0.926 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.092 11.742 -2.091 1.00 1.10 O ATOM 0 H GLU A 70 -0.406 6.960 -1.909 1.00 0.18 H new ATOM 0 HA GLU A 70 1.845 7.471 -0.258 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.937 8.676 -0.338 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.434 9.357 0.515 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.639 9.319 -1.775 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.049 9.055 -2.464 1.00 0.39 H new ATOM 667 N LYS A 71 -0.893 6.324 1.162 1.00 0.23 N ATOM 668 CA LYS A 71 -1.422 5.677 2.343 1.00 0.28 C ATOM 669 C LYS A 71 -0.438 4.633 2.836 1.00 0.30 C ATOM 670 O LYS A 71 -0.138 4.543 4.029 1.00 0.41 O ATOM 671 CB LYS A 71 -2.765 5.039 1.996 1.00 0.32 C ATOM 672 CG LYS A 71 -3.948 5.971 2.201 1.00 0.52 C ATOM 673 CD LYS A 71 -3.579 7.433 1.959 1.00 0.42 C ATOM 674 CE LYS A 71 -4.760 8.214 1.409 1.00 0.56 C ATOM 675 NZ LYS A 71 -4.364 9.569 0.940 1.00 1.08 N ATOM 0 H LYS A 71 -1.568 6.430 0.405 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.571 6.407 3.139 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.746 4.712 0.956 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -2.904 4.148 2.608 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.755 5.685 1.526 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.327 5.857 3.217 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.243 7.885 2.892 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.745 7.489 1.260 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -5.207 7.661 0.583 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.524 8.307 2.181 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.200 10.067 0.573 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.961 10.107 1.734 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.654 9.481 0.185 1.00 1.08 H new ATOM 689 N ILE A 72 0.072 3.854 1.897 1.00 0.23 N ATOM 690 CA ILE A 72 1.044 2.818 2.210 1.00 0.25 C ATOM 691 C ILE A 72 2.388 3.451 2.507 1.00 0.24 C ATOM 692 O ILE A 72 3.090 3.063 3.440 1.00 0.29 O ATOM 693 CB ILE A 72 1.199 1.833 1.045 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.171 1.367 0.588 1.00 0.29 C ATOM 695 CG2 ILE A 72 2.055 0.647 1.443 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.125 0.342 -0.519 1.00 0.34 C ATOM 0 H ILE A 72 -0.171 3.919 0.909 1.00 0.23 H new ATOM 0 HA ILE A 72 0.686 2.272 3.082 1.00 0.25 H new ATOM 0 HB ILE A 72 1.700 2.343 0.222 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.704 0.945 1.440 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -0.744 2.230 0.249 1.00 0.29 H new ATOM 0 HG21 ILE A 72 2.148 -0.035 0.598 1.00 0.29 H new ATOM 0 HG22 ILE A 72 3.045 0.995 1.738 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.589 0.126 2.280 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.141 0.057 -0.793 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.379 0.766 -1.387 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.420 -0.538 -0.177 1.00 0.34 H new ATOM 703 N PHE A 73 2.736 4.443 1.714 1.00 0.22 N ATOM 704 CA PHE A 73 3.994 5.140 1.893 1.00 0.25 C ATOM 705 C PHE A 73 4.128 5.583 3.345 1.00 0.31 C ATOM 706 O PHE A 73 5.134 5.307 4.009 1.00 0.41 O ATOM 707 CB PHE A 73 4.064 6.337 0.946 1.00 0.28 C ATOM 708 CG PHE A 73 5.289 7.187 1.112 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.433 7.998 2.224 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.292 7.174 0.162 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.563 8.771 2.393 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.426 7.947 0.320 1.00 0.66 C ATOM 713 CZ PHE A 73 7.549 8.771 1.412 1.00 0.64 C ATOM 0 H PHE A 73 2.167 4.785 0.940 1.00 0.22 H new ATOM 0 HA PHE A 73 4.822 4.471 1.657 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.024 5.975 -0.081 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.182 6.958 1.099 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.651 8.026 2.969 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.188 6.552 -0.715 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.681 9.373 3.282 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.216 7.903 -0.415 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.409 9.417 1.509 1.00 0.64 H new ATOM 723 N TRP A 74 3.090 6.239 3.848 1.00 0.34 N ATOM 724 CA TRP A 74 3.083 6.721 5.222 1.00 0.45 C ATOM 725 C TRP A 74 3.144 5.548 6.191 1.00 0.48 C ATOM 726 O TRP A 74 3.416 5.721 7.382 1.00 0.64 O ATOM 727 CB TRP A 74 1.818 7.533 5.517 1.00 0.59 C ATOM 728 CG TRP A 74 1.360 8.418 4.395 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.104 8.476 3.863 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.141 9.385 3.679 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.055 9.411 2.862 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.291 9.983 2.728 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.470 9.802 3.748 1.00 1.09 C ATOM 734 CZ2 TRP A 74 1.733 10.973 1.853 1.00 1.31 C ATOM 735 CZ3 TRP A 74 3.905 10.783 2.880 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.040 11.361 1.945 1.00 1.50 C ATOM 0 H TRP A 74 2.241 6.449 3.323 1.00 0.34 H new ATOM 0 HA TRP A 74 3.957 7.360 5.350 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.012 6.844 5.769 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.997 8.150 6.397 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.731 7.872 4.185 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.769 9.643 2.307 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.147 9.365 4.468 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.067 11.418 1.128 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 4.933 11.111 2.924 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.412 12.129 1.283 1.00 1.50 H new ATOM 747 N SER A 75 2.885 4.357 5.679 1.00 0.52 N ATOM 748 CA SER A 75 2.883 3.162 6.504 1.00 0.67 C ATOM 749 C SER A 75 4.303 2.718 6.861 1.00 0.76 C ATOM 750 O SER A 75 4.541 2.204 7.955 1.00 1.22 O ATOM 751 CB SER A 75 2.117 2.041 5.795 1.00 0.84 C ATOM 752 OG SER A 75 0.853 2.505 5.333 1.00 1.00 O ATOM 0 H SER A 75 2.673 4.192 4.695 1.00 0.52 H new ATOM 0 HA SER A 75 2.378 3.396 7.441 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.703 1.670 4.954 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.974 1.204 6.478 1.00 0.84 H new ATOM 0 HG SER A 75 0.980 3.302 4.777 1.00 1.00 H new ATOM 758 N LEU A 76 5.242 2.901 5.939 1.00 0.64 N ATOM 759 CA LEU A 76 6.622 2.526 6.194 1.00 0.84 C ATOM 760 C LEU A 76 7.610 3.555 5.662 1.00 1.07 C ATOM 761 O LEU A 76 8.620 3.849 6.299 1.00 1.45 O ATOM 762 CB LEU A 76 6.945 1.176 5.567 1.00 0.92 C ATOM 763 CG LEU A 76 6.143 0.771 4.328 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.697 0.506 4.695 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.241 1.830 3.242 1.00 1.31 C ATOM 0 H LEU A 76 5.072 3.303 5.017 1.00 0.64 H new ATOM 0 HA LEU A 76 6.725 2.471 7.278 1.00 0.84 H new ATOM 0 HB2 LEU A 76 8.002 1.171 5.302 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.803 0.408 6.327 1.00 0.92 H new ATOM 0 HG LEU A 76 6.571 -0.150 3.933 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.142 0.219 3.802 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.649 -0.301 5.427 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.258 1.408 5.121 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.662 1.516 2.374 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.848 2.774 3.618 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.284 1.961 2.954 1.00 1.31 H new