USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 :FLIP amide:sc= -0.164 F(o=-2.6!,f=-0.16) USER MOD Single : A 39 MET CE :methyl -148:sc= 0 (180deg=-1.29) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 154:sc= -3.94! (180deg=-6.74!) USER MOD Single : A 48 GLN : amide:sc= -0.342 K(o=-0.34,f=-6.8!) USER MOD Single : A 52 ASN :FLIP amide:sc= -3.09 F(o=-6.9!,f=-3.1) USER MOD Single : A 54 SER OG : rot 116:sc= 1.22 USER MOD Single : A 60 LYS NZ :NH3+ 134:sc= -0.429 (180deg=-1.18) USER MOD Single : A 65 SER OG : rot 71:sc= 1.06 USER MOD Single : A 66 GLN :FLIP amide:sc= -5.48! C(o=-9!,f=-5.5!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -164:sc= -1.44 USER MOD ----------------------------------------------------------------- ATOM 163 N LYS A 35 -4.624 9.239 -1.815 1.00 1.21 N ATOM 164 CA LYS A 35 -3.181 9.416 -1.888 1.00 1.02 C ATOM 165 C LYS A 35 -2.477 8.169 -1.383 1.00 0.79 C ATOM 166 O LYS A 35 -1.310 7.921 -1.686 1.00 0.74 O ATOM 167 CB LYS A 35 -2.761 10.591 -1.014 1.00 1.27 C ATOM 168 CG LYS A 35 -3.522 10.658 0.300 1.00 1.76 C ATOM 169 CD LYS A 35 -2.665 11.216 1.418 1.00 2.33 C ATOM 170 CE LYS A 35 -2.495 12.722 1.300 1.00 2.98 C ATOM 171 NZ LYS A 35 -1.569 13.256 2.327 1.00 3.36 N ATOM 0 HA LYS A 35 -2.907 9.602 -2.927 1.00 1.02 H new ATOM 0 HB2 LYS A 35 -1.694 10.518 -0.806 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -2.916 11.519 -1.564 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -4.408 11.281 0.176 1.00 1.76 H new ATOM 0 HG3 LYS A 35 -3.869 9.661 0.571 1.00 1.76 H new ATOM 0 HD2 LYS A 35 -3.119 10.976 2.379 1.00 2.33 H new ATOM 0 HD3 LYS A 35 -1.686 10.737 1.400 1.00 2.33 H new ATOM 0 HE2 LYS A 35 -2.117 12.968 0.308 1.00 2.98 H new ATOM 0 HE3 LYS A 35 -3.467 13.206 1.400 1.00 2.98 H new ATOM 0 HZ1 LYS A 35 -1.480 14.286 2.212 1.00 3.36 H new ATOM 0 HZ2 LYS A 35 -1.942 13.044 3.274 1.00 3.36 H new ATOM 0 HZ3 LYS A 35 -0.634 12.813 2.216 1.00 3.36 H new ATOM 185 N ARG A 36 -3.211 7.370 -0.630 1.00 0.86 N ATOM 186 CA ARG A 36 -2.680 6.171 -0.035 1.00 0.97 C ATOM 187 C ARG A 36 -1.846 5.371 -1.026 1.00 0.91 C ATOM 188 O ARG A 36 -0.796 4.847 -0.678 1.00 0.97 O ATOM 189 CB ARG A 36 -3.835 5.341 0.498 1.00 1.25 C ATOM 190 CG ARG A 36 -4.155 4.109 -0.320 1.00 1.95 C ATOM 191 CD ARG A 36 -3.798 2.857 0.438 1.00 1.83 C ATOM 192 NE ARG A 36 -4.901 2.406 1.274 1.00 2.70 N ATOM 193 CZ ARG A 36 -5.510 1.230 1.145 1.00 3.57 C ATOM 194 NH1 ARG A 36 -5.080 0.345 0.249 1.00 3.87 N ATOM 195 NH2 ARG A 36 -6.548 0.938 1.916 1.00 4.52 N ATOM 0 H ARG A 36 -4.194 7.540 -0.417 1.00 0.86 H new ATOM 0 HA ARG A 36 -2.014 6.445 0.783 1.00 0.97 H new ATOM 0 HB2 ARG A 36 -3.604 5.034 1.518 1.00 1.25 H new ATOM 0 HB3 ARG A 36 -4.724 5.969 0.548 1.00 1.25 H new ATOM 0 HG2 ARG A 36 -5.216 4.098 -0.570 1.00 1.95 H new ATOM 0 HG3 ARG A 36 -3.606 4.139 -1.261 1.00 1.95 H new ATOM 0 HD2 ARG A 36 -3.528 2.069 -0.265 1.00 1.83 H new ATOM 0 HD3 ARG A 36 -2.922 3.044 1.059 1.00 1.83 H new ATOM 0 HE ARG A 36 -5.229 3.034 2.008 1.00 2.70 H new ATOM 0 HH11 ARG A 36 -4.280 0.567 -0.343 1.00 3.87 H new ATOM 0 HH12 ARG A 36 -5.551 -0.555 0.155 1.00 3.87 H new ATOM 0 HH21 ARG A 36 -6.877 1.614 2.605 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -7.017 0.038 1.820 1.00 4.52 H new ATOM 209 N ARG A 37 -2.312 5.281 -2.254 1.00 0.95 N ATOM 210 CA ARG A 37 -1.590 4.541 -3.272 1.00 1.11 C ATOM 211 C ARG A 37 -0.299 5.267 -3.609 1.00 0.96 C ATOM 212 O ARG A 37 0.766 4.654 -3.721 1.00 1.06 O ATOM 213 CB ARG A 37 -2.452 4.371 -4.523 1.00 1.38 C ATOM 214 CG ARG A 37 -3.660 3.469 -4.316 1.00 1.61 C ATOM 215 CD ARG A 37 -3.232 2.026 -4.164 1.00 2.51 C ATOM 216 NE ARG A 37 -2.652 1.504 -5.398 1.00 3.06 N ATOM 217 CZ ARG A 37 -3.341 1.329 -6.526 1.00 3.72 C ATOM 218 NH1 ARG A 37 -4.637 1.598 -6.560 1.00 4.11 N ATOM 219 NH2 ARG A 37 -2.742 0.870 -7.613 1.00 4.37 N ATOM 0 H ARG A 37 -3.182 5.708 -2.572 1.00 0.95 H new ATOM 0 HA ARG A 37 -1.351 3.549 -2.889 1.00 1.11 H new ATOM 0 HB2 ARG A 37 -2.794 5.352 -4.853 1.00 1.38 H new ATOM 0 HB3 ARG A 37 -1.837 3.961 -5.324 1.00 1.38 H new ATOM 0 HG2 ARG A 37 -4.209 3.786 -3.429 1.00 1.61 H new ATOM 0 HG3 ARG A 37 -4.340 3.564 -5.162 1.00 1.61 H new ATOM 0 HD2 ARG A 37 -2.504 1.945 -3.357 1.00 2.51 H new ATOM 0 HD3 ARG A 37 -4.092 1.419 -3.880 1.00 2.51 H new ATOM 0 HE ARG A 37 -1.662 1.259 -5.397 1.00 3.06 H new ATOM 0 HH11 ARG A 37 -5.109 1.939 -5.723 1.00 4.11 H new ATOM 0 HH12 ARG A 37 -5.163 1.464 -7.423 1.00 4.11 H new ATOM 0 HH21 ARG A 37 -1.747 0.648 -7.591 1.00 4.37 H new ATOM 0 HH22 ARG A 37 -3.276 0.739 -8.472 1.00 4.37 H new ATOM 233 N GLN A 38 -0.403 6.579 -3.754 1.00 0.83 N ATOM 234 CA GLN A 38 0.751 7.404 -4.065 1.00 0.85 C ATOM 235 C GLN A 38 1.796 7.251 -2.973 1.00 0.70 C ATOM 236 O GLN A 38 2.994 7.190 -3.244 1.00 0.72 O ATOM 237 CB GLN A 38 0.347 8.875 -4.197 1.00 0.93 C ATOM 238 CG GLN A 38 0.649 9.706 -2.967 1.00 1.61 C ATOM 239 CD GLN A 38 -0.007 11.070 -3.018 1.00 2.01 C ATOM 240 OE1 GLN A 38 -1.130 11.164 -3.714 1.00 2.34 O flip ATOM 241 NE2 GLN A 38 0.501 12.037 -2.448 1.00 2.59 N flip ATOM 0 H GLN A 38 -1.278 7.095 -3.661 1.00 0.83 H new ATOM 0 HA GLN A 38 1.168 7.076 -5.017 1.00 0.85 H new ATOM 0 HB2 GLN A 38 0.865 9.309 -5.053 1.00 0.93 H new ATOM 0 HB3 GLN A 38 -0.721 8.931 -4.408 1.00 0.93 H new ATOM 0 HG2 GLN A 38 0.307 9.174 -2.079 1.00 1.61 H new ATOM 0 HG3 GLN A 38 1.728 9.828 -2.870 1.00 1.61 H new ATOM 0 HE21 GLN A 38 1.367 11.922 -1.922 1.00 2.59 H new ATOM 0 HE22 GLN A 38 0.055 12.953 -2.502 1.00 2.59 H new ATOM 250 N MET A 39 1.327 7.163 -1.736 1.00 0.63 N ATOM 251 CA MET A 39 2.216 7.015 -0.594 1.00 0.60 C ATOM 252 C MET A 39 3.312 6.023 -0.917 1.00 0.48 C ATOM 253 O MET A 39 4.493 6.364 -0.923 1.00 0.45 O ATOM 254 CB MET A 39 1.438 6.545 0.635 1.00 0.74 C ATOM 255 CG MET A 39 0.471 7.582 1.173 1.00 0.90 C ATOM 256 SD MET A 39 -0.567 6.937 2.498 1.00 1.30 S ATOM 257 CE MET A 39 -1.294 8.451 3.126 1.00 2.09 C ATOM 0 H MET A 39 0.335 7.192 -1.498 1.00 0.63 H new ATOM 0 HA MET A 39 2.662 7.985 -0.375 1.00 0.60 H new ATOM 0 HB2 MET A 39 0.884 5.641 0.381 1.00 0.74 H new ATOM 0 HB3 MET A 39 2.144 6.276 1.421 1.00 0.74 H new ATOM 0 HG2 MET A 39 1.032 8.441 1.541 1.00 0.90 H new ATOM 0 HG3 MET A 39 -0.162 7.939 0.361 1.00 0.90 H new ATOM 0 HE1 MET A 39 -1.471 8.353 4.197 1.00 2.09 H new ATOM 0 HE2 MET A 39 -0.614 9.283 2.945 1.00 2.09 H new ATOM 0 HE3 MET A 39 -2.240 8.639 2.618 1.00 2.09 H new ATOM 267 N LEU A 40 2.921 4.797 -1.211 1.00 0.49 N ATOM 268 CA LEU A 40 3.884 3.771 -1.550 1.00 0.46 C ATOM 269 C LEU A 40 4.807 4.287 -2.632 1.00 0.36 C ATOM 270 O LEU A 40 6.029 4.234 -2.516 1.00 0.35 O ATOM 271 CB LEU A 40 3.177 2.517 -2.044 1.00 0.60 C ATOM 272 CG LEU A 40 2.101 1.983 -1.110 1.00 0.78 C ATOM 273 CD1 LEU A 40 2.522 2.176 0.337 1.00 1.51 C ATOM 274 CD2 LEU A 40 0.773 2.671 -1.385 1.00 1.05 C ATOM 0 H LEU A 40 1.948 4.490 -1.222 1.00 0.49 H new ATOM 0 HA LEU A 40 4.459 3.521 -0.659 1.00 0.46 H new ATOM 0 HB2 LEU A 40 2.725 2.729 -3.013 1.00 0.60 H new ATOM 0 HB3 LEU A 40 3.921 1.736 -2.203 1.00 0.60 H new ATOM 0 HG LEU A 40 1.974 0.916 -1.291 1.00 0.78 H new ATOM 0 HD11 LEU A 40 1.745 1.790 0.997 1.00 1.51 H new ATOM 0 HD12 LEU A 40 3.453 1.639 0.520 1.00 1.51 H new ATOM 0 HD13 LEU A 40 2.671 3.238 0.534 1.00 1.51 H new ATOM 0 HD21 LEU A 40 0.013 2.279 -0.709 1.00 1.05 H new ATOM 0 HD22 LEU A 40 0.880 3.744 -1.227 1.00 1.05 H new ATOM 0 HD23 LEU A 40 0.473 2.484 -2.416 1.00 1.05 H new ATOM 286 N LEU A 41 4.198 4.812 -3.677 1.00 0.35 N ATOM 287 CA LEU A 41 4.935 5.343 -4.806 1.00 0.33 C ATOM 288 C LEU A 41 5.893 6.430 -4.369 1.00 0.34 C ATOM 289 O LEU A 41 6.953 6.612 -4.965 1.00 0.41 O ATOM 290 CB LEU A 41 3.966 5.877 -5.856 1.00 0.42 C ATOM 291 CG LEU A 41 3.460 4.821 -6.830 1.00 0.54 C ATOM 292 CD1 LEU A 41 4.441 4.654 -7.975 1.00 0.82 C ATOM 293 CD2 LEU A 41 3.271 3.499 -6.113 1.00 0.74 C ATOM 0 H LEU A 41 3.184 4.882 -3.767 1.00 0.35 H new ATOM 0 HA LEU A 41 5.523 4.535 -5.243 1.00 0.33 H new ATOM 0 HB2 LEU A 41 3.112 6.328 -5.351 1.00 0.42 H new ATOM 0 HB3 LEU A 41 4.458 6.669 -6.420 1.00 0.42 H new ATOM 0 HG LEU A 41 2.500 5.146 -7.232 1.00 0.54 H new ATOM 0 HD11 LEU A 41 4.069 3.897 -8.665 1.00 0.82 H new ATOM 0 HD12 LEU A 41 4.551 5.602 -8.501 1.00 0.82 H new ATOM 0 HD13 LEU A 41 5.409 4.343 -7.582 1.00 0.82 H new ATOM 0 HD21 LEU A 41 2.909 2.751 -6.818 1.00 0.74 H new ATOM 0 HD22 LEU A 41 4.223 3.173 -5.695 1.00 0.74 H new ATOM 0 HD23 LEU A 41 2.545 3.621 -5.310 1.00 0.74 H new ATOM 305 N LYS A 42 5.528 7.145 -3.328 1.00 0.39 N ATOM 306 CA LYS A 42 6.362 8.212 -2.817 1.00 0.48 C ATOM 307 C LYS A 42 7.411 7.626 -1.895 1.00 0.48 C ATOM 308 O LYS A 42 8.520 8.147 -1.762 1.00 0.58 O ATOM 309 CB LYS A 42 5.505 9.238 -2.075 1.00 0.59 C ATOM 310 CG LYS A 42 4.388 9.827 -2.924 1.00 0.73 C ATOM 311 CD LYS A 42 4.508 9.407 -4.381 1.00 0.87 C ATOM 312 CE LYS A 42 3.548 10.174 -5.269 1.00 1.12 C ATOM 313 NZ LYS A 42 3.741 9.848 -6.706 1.00 1.64 N ATOM 0 H LYS A 42 4.656 7.007 -2.817 1.00 0.39 H new ATOM 0 HA LYS A 42 6.858 8.718 -3.645 1.00 0.48 H new ATOM 0 HB2 LYS A 42 5.070 8.766 -1.194 1.00 0.59 H new ATOM 0 HB3 LYS A 42 6.145 10.046 -1.721 1.00 0.59 H new ATOM 0 HG2 LYS A 42 3.424 9.505 -2.531 1.00 0.73 H new ATOM 0 HG3 LYS A 42 4.413 10.915 -2.855 1.00 0.73 H new ATOM 0 HD2 LYS A 42 5.530 9.571 -4.724 1.00 0.87 H new ATOM 0 HD3 LYS A 42 4.310 8.339 -4.469 1.00 0.87 H new ATOM 0 HE2 LYS A 42 2.523 9.944 -4.979 1.00 1.12 H new ATOM 0 HE3 LYS A 42 3.689 11.244 -5.117 1.00 1.12 H new ATOM 0 HZ1 LYS A 42 3.066 10.393 -7.279 1.00 1.64 H new ATOM 0 HZ2 LYS A 42 4.712 10.091 -6.990 1.00 1.64 H new ATOM 0 HZ3 LYS A 42 3.581 8.831 -6.856 1.00 1.64 H new ATOM 327 N TYR A 43 7.047 6.522 -1.277 1.00 0.41 N ATOM 328 CA TYR A 43 7.928 5.833 -0.361 1.00 0.47 C ATOM 329 C TYR A 43 8.957 5.013 -1.127 1.00 0.52 C ATOM 330 O TYR A 43 10.076 4.802 -0.655 1.00 0.68 O ATOM 331 CB TYR A 43 7.104 4.931 0.561 1.00 0.49 C ATOM 332 CG TYR A 43 7.304 5.225 2.029 1.00 0.54 C ATOM 333 CD1 TYR A 43 6.510 6.164 2.680 1.00 0.72 C ATOM 334 CD2 TYR A 43 8.285 4.573 2.759 1.00 0.79 C ATOM 335 CE1 TYR A 43 6.688 6.435 4.024 1.00 0.94 C ATOM 336 CE2 TYR A 43 8.469 4.838 4.100 1.00 1.04 C ATOM 337 CZ TYR A 43 7.672 5.772 4.728 1.00 1.04 C ATOM 338 OH TYR A 43 7.860 6.041 6.068 1.00 1.36 O ATOM 0 H TYR A 43 6.136 6.079 -1.395 1.00 0.41 H new ATOM 0 HA TYR A 43 8.461 6.568 0.242 1.00 0.47 H new ATOM 0 HB2 TYR A 43 6.048 5.044 0.317 1.00 0.49 H new ATOM 0 HB3 TYR A 43 7.367 3.891 0.368 1.00 0.49 H new ATOM 0 HD1 TYR A 43 5.744 6.688 2.128 1.00 0.72 H new ATOM 0 HD2 TYR A 43 8.916 3.845 2.270 1.00 0.79 H new ATOM 0 HE1 TYR A 43 6.061 7.161 4.520 1.00 0.94 H new ATOM 0 HE2 TYR A 43 9.234 4.316 4.656 1.00 1.04 H new ATOM 0 HH TYR A 43 8.592 5.488 6.413 1.00 1.36 H new ATOM 348 N MET A 44 8.583 4.572 -2.320 1.00 0.45 N ATOM 349 CA MET A 44 9.477 3.759 -3.134 1.00 0.57 C ATOM 350 C MET A 44 9.837 4.452 -4.439 1.00 0.54 C ATOM 351 O MET A 44 10.984 4.404 -4.888 1.00 0.72 O ATOM 352 CB MET A 44 8.814 2.426 -3.445 1.00 0.61 C ATOM 353 CG MET A 44 7.635 2.558 -4.384 1.00 0.55 C ATOM 354 SD MET A 44 6.634 1.070 -4.438 1.00 1.10 S ATOM 355 CE MET A 44 6.337 0.815 -2.689 1.00 1.37 C ATOM 0 H MET A 44 7.675 4.761 -2.743 1.00 0.45 H new ATOM 0 HA MET A 44 10.394 3.604 -2.566 1.00 0.57 H new ATOM 0 HB2 MET A 44 9.550 1.754 -3.887 1.00 0.61 H new ATOM 0 HB3 MET A 44 8.481 1.966 -2.515 1.00 0.61 H new ATOM 0 HG2 MET A 44 7.016 3.398 -4.069 1.00 0.55 H new ATOM 0 HG3 MET A 44 7.996 2.786 -5.387 1.00 0.55 H new ATOM 0 HE1 MET A 44 5.408 0.260 -2.555 1.00 1.37 H new ATOM 0 HE2 MET A 44 7.163 0.249 -2.258 1.00 1.37 H new ATOM 0 HE3 MET A 44 6.259 1.780 -2.189 1.00 1.37 H new ATOM 365 N GLY A 45 8.859 5.102 -5.044 1.00 0.40 N ATOM 366 CA GLY A 45 9.087 5.776 -6.299 1.00 0.47 C ATOM 367 C GLY A 45 8.871 4.850 -7.476 1.00 0.44 C ATOM 368 O GLY A 45 9.707 4.768 -8.376 1.00 0.58 O ATOM 0 H GLY A 45 7.907 5.175 -4.686 1.00 0.40 H new ATOM 0 HA2 GLY A 45 8.416 6.631 -6.380 1.00 0.47 H new ATOM 0 HA3 GLY A 45 10.105 6.166 -6.324 1.00 0.47 H new ATOM 372 N GLY A 46 7.756 4.132 -7.463 1.00 0.36 N ATOM 373 CA GLY A 46 7.461 3.225 -8.550 1.00 0.46 C ATOM 374 C GLY A 46 6.538 2.099 -8.134 1.00 0.36 C ATOM 375 O GLY A 46 6.931 1.212 -7.379 1.00 0.34 O ATOM 0 H GLY A 46 7.055 4.162 -6.723 1.00 0.36 H new ATOM 0 HA2 GLY A 46 7.004 3.781 -9.368 1.00 0.46 H new ATOM 0 HA3 GLY A 46 8.392 2.805 -8.931 1.00 0.46 H new ATOM 379 N LEU A 47 5.306 2.132 -8.623 1.00 0.36 N ATOM 380 CA LEU A 47 4.337 1.105 -8.283 1.00 0.34 C ATOM 381 C LEU A 47 4.986 -0.256 -8.389 1.00 0.31 C ATOM 382 O LEU A 47 4.792 -1.130 -7.547 1.00 0.33 O ATOM 383 CB LEU A 47 3.135 1.175 -9.213 1.00 0.44 C ATOM 384 CG LEU A 47 2.022 0.175 -8.910 1.00 0.70 C ATOM 385 CD1 LEU A 47 1.509 0.361 -7.494 1.00 1.37 C ATOM 386 CD2 LEU A 47 0.892 0.335 -9.909 1.00 1.33 C ATOM 0 H LEU A 47 4.957 2.855 -9.252 1.00 0.36 H new ATOM 0 HA LEU A 47 3.995 1.269 -7.261 1.00 0.34 H new ATOM 0 HB2 LEU A 47 2.719 2.182 -9.169 1.00 0.44 H new ATOM 0 HB3 LEU A 47 3.477 1.016 -10.236 1.00 0.44 H new ATOM 0 HG LEU A 47 2.426 -0.834 -8.997 1.00 0.70 H new ATOM 0 HD11 LEU A 47 0.716 -0.361 -7.297 1.00 1.37 H new ATOM 0 HD12 LEU A 47 2.325 0.206 -6.788 1.00 1.37 H new ATOM 0 HD13 LEU A 47 1.117 1.371 -7.379 1.00 1.37 H new ATOM 0 HD21 LEU A 47 0.103 -0.383 -9.684 1.00 1.33 H new ATOM 0 HD22 LEU A 47 0.491 1.347 -9.846 1.00 1.33 H new ATOM 0 HD23 LEU A 47 1.269 0.156 -10.916 1.00 1.33 H new ATOM 398 N GLN A 48 5.743 -0.431 -9.448 1.00 0.37 N ATOM 399 CA GLN A 48 6.448 -1.674 -9.672 1.00 0.43 C ATOM 400 C GLN A 48 7.126 -2.094 -8.384 1.00 0.41 C ATOM 401 O GLN A 48 6.983 -3.225 -7.925 1.00 0.45 O ATOM 402 CB GLN A 48 7.496 -1.492 -10.764 1.00 0.58 C ATOM 403 CG GLN A 48 8.248 -2.767 -11.096 1.00 0.76 C ATOM 404 CD GLN A 48 7.351 -3.841 -11.678 1.00 1.40 C ATOM 405 OE1 GLN A 48 6.356 -3.546 -12.332 1.00 2.13 O ATOM 406 NE2 GLN A 48 7.696 -5.097 -11.439 1.00 1.99 N ATOM 0 H GLN A 48 5.887 0.274 -10.171 1.00 0.37 H new ATOM 0 HA GLN A 48 5.740 -2.441 -9.988 1.00 0.43 H new ATOM 0 HB2 GLN A 48 7.009 -1.121 -11.666 1.00 0.58 H new ATOM 0 HB3 GLN A 48 8.209 -0.730 -10.450 1.00 0.58 H new ATOM 0 HG2 GLN A 48 9.044 -2.540 -11.806 1.00 0.76 H new ATOM 0 HG3 GLN A 48 8.725 -3.148 -10.193 1.00 0.76 H new ATOM 0 HE21 GLN A 48 8.531 -5.301 -10.890 1.00 1.99 H new ATOM 0 HE22 GLN A 48 7.126 -5.861 -11.804 1.00 1.99 H new ATOM 415 N GLY A 49 7.858 -1.160 -7.806 1.00 0.48 N ATOM 416 CA GLY A 49 8.556 -1.426 -6.574 1.00 0.57 C ATOM 417 C GLY A 49 7.599 -1.829 -5.478 1.00 0.51 C ATOM 418 O GLY A 49 7.975 -2.532 -4.540 1.00 0.62 O ATOM 0 H GLY A 49 7.981 -0.216 -8.172 1.00 0.48 H new ATOM 0 HA2 GLY A 49 9.287 -2.219 -6.731 1.00 0.57 H new ATOM 0 HA3 GLY A 49 9.110 -0.538 -6.268 1.00 0.57 H new ATOM 422 N LEU A 50 6.359 -1.402 -5.615 1.00 0.44 N ATOM 423 CA LEU A 50 5.336 -1.704 -4.634 1.00 0.49 C ATOM 424 C LEU A 50 4.745 -3.087 -4.862 1.00 0.44 C ATOM 425 O LEU A 50 4.690 -3.906 -3.948 1.00 0.58 O ATOM 426 CB LEU A 50 4.230 -0.645 -4.686 1.00 0.53 C ATOM 427 CG LEU A 50 2.906 -1.055 -4.055 1.00 0.61 C ATOM 428 CD1 LEU A 50 3.123 -1.553 -2.634 1.00 0.77 C ATOM 429 CD2 LEU A 50 1.916 0.106 -4.074 1.00 0.67 C ATOM 0 H LEU A 50 6.034 -0.841 -6.402 1.00 0.44 H new ATOM 0 HA LEU A 50 5.800 -1.693 -3.648 1.00 0.49 H new ATOM 0 HB2 LEU A 50 4.588 0.255 -4.187 1.00 0.53 H new ATOM 0 HB3 LEU A 50 4.051 -0.382 -5.728 1.00 0.53 H new ATOM 0 HG LEU A 50 2.485 -1.870 -4.643 1.00 0.61 H new ATOM 0 HD11 LEU A 50 2.166 -1.841 -2.199 1.00 0.77 H new ATOM 0 HD12 LEU A 50 3.790 -2.415 -2.648 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.569 -0.760 -2.035 1.00 0.77 H new ATOM 0 HD21 LEU A 50 0.977 -0.209 -3.618 1.00 0.67 H new ATOM 0 HD22 LEU A 50 2.328 0.945 -3.513 1.00 0.67 H new ATOM 0 HD23 LEU A 50 1.735 0.413 -5.104 1.00 0.67 H new ATOM 441 N ARG A 51 4.332 -3.354 -6.084 1.00 0.34 N ATOM 442 CA ARG A 51 3.721 -4.633 -6.414 1.00 0.43 C ATOM 443 C ARG A 51 4.497 -5.786 -5.809 1.00 0.45 C ATOM 444 O ARG A 51 3.952 -6.590 -5.051 1.00 0.67 O ATOM 445 CB ARG A 51 3.623 -4.802 -7.922 1.00 0.50 C ATOM 446 CG ARG A 51 2.987 -3.617 -8.607 1.00 0.69 C ATOM 447 CD ARG A 51 2.015 -4.058 -9.684 1.00 0.88 C ATOM 448 NE ARG A 51 2.471 -5.263 -10.369 1.00 1.59 N ATOM 449 CZ ARG A 51 3.392 -5.274 -11.322 1.00 2.15 C ATOM 450 NH1 ARG A 51 3.953 -4.141 -11.724 1.00 2.36 N ATOM 451 NH2 ARG A 51 3.754 -6.423 -11.874 1.00 3.04 N ATOM 0 H ARG A 51 4.407 -2.705 -6.867 1.00 0.34 H new ATOM 0 HA ARG A 51 2.717 -4.641 -5.990 1.00 0.43 H new ATOM 0 HB2 ARG A 51 4.621 -4.958 -8.330 1.00 0.50 H new ATOM 0 HB3 ARG A 51 3.044 -5.698 -8.145 1.00 0.50 H new ATOM 0 HG2 ARG A 51 2.464 -3.006 -7.871 1.00 0.69 H new ATOM 0 HG3 ARG A 51 3.762 -2.991 -9.048 1.00 0.69 H new ATOM 0 HD2 ARG A 51 1.038 -4.242 -9.238 1.00 0.88 H new ATOM 0 HD3 ARG A 51 1.888 -3.254 -10.409 1.00 0.88 H new ATOM 0 HE ARG A 51 2.054 -6.153 -10.097 1.00 1.59 H new ATOM 0 HH11 ARG A 51 3.676 -3.256 -11.299 1.00 2.36 H new ATOM 0 HH12 ARG A 51 4.661 -4.155 -12.458 1.00 2.36 H new ATOM 0 HH21 ARG A 51 3.324 -7.295 -11.565 1.00 3.04 H new ATOM 0 HH22 ARG A 51 4.462 -6.435 -12.608 1.00 3.04 H new ATOM 465 N ASN A 52 5.764 -5.862 -6.135 1.00 0.42 N ATOM 466 CA ASN A 52 6.612 -6.915 -5.594 1.00 0.55 C ATOM 467 C ASN A 52 6.574 -6.836 -4.077 1.00 0.52 C ATOM 468 O ASN A 52 6.602 -7.848 -3.376 1.00 0.75 O ATOM 469 CB ASN A 52 8.047 -6.764 -6.073 1.00 0.72 C ATOM 470 CG ASN A 52 8.650 -5.483 -5.563 1.00 1.02 C ATOM 471 OD1 ASN A 52 8.426 -4.406 -6.287 1.00 1.77 O flip ATOM 472 ND2 ASN A 52 9.302 -5.459 -4.518 1.00 1.37 N flip ATOM 0 H ASN A 52 6.236 -5.216 -6.768 1.00 0.42 H new ATOM 0 HA ASN A 52 6.241 -7.880 -5.938 1.00 0.55 H new ATOM 0 HB2 ASN A 52 8.640 -7.612 -5.731 1.00 0.72 H new ATOM 0 HB3 ASN A 52 8.074 -6.775 -7.163 1.00 0.72 H new ATOM 0 HD21 ASN A 52 9.450 -6.319 -3.989 1.00 1.37 H new ATOM 0 HD22 ASN A 52 9.694 -4.579 -4.181 1.00 1.37 H new ATOM 479 N ALA A 53 6.501 -5.614 -3.576 1.00 0.40 N ATOM 480 CA ALA A 53 6.427 -5.373 -2.154 1.00 0.38 C ATOM 481 C ALA A 53 5.129 -5.934 -1.603 1.00 0.35 C ATOM 482 O ALA A 53 4.050 -5.607 -2.080 1.00 0.52 O ATOM 483 CB ALA A 53 6.519 -3.881 -1.872 1.00 0.42 C ATOM 0 H ALA A 53 6.492 -4.768 -4.145 1.00 0.40 H new ATOM 0 HA ALA A 53 7.263 -5.872 -1.664 1.00 0.38 H new ATOM 0 HB1 ALA A 53 6.462 -3.710 -0.797 1.00 0.42 H new ATOM 0 HB2 ALA A 53 7.466 -3.497 -2.251 1.00 0.42 H new ATOM 0 HB3 ALA A 53 5.695 -3.366 -2.365 1.00 0.42 H new ATOM 489 N SER A 54 5.221 -6.813 -0.632 1.00 0.30 N ATOM 490 CA SER A 54 4.041 -7.378 -0.039 1.00 0.32 C ATOM 491 C SER A 54 3.824 -6.677 1.285 1.00 0.25 C ATOM 492 O SER A 54 4.537 -5.720 1.593 1.00 0.28 O ATOM 493 CB SER A 54 4.219 -8.883 0.150 1.00 0.42 C ATOM 494 OG SER A 54 4.891 -9.456 -0.963 1.00 0.94 O ATOM 0 H SER A 54 6.101 -7.149 -0.240 1.00 0.30 H new ATOM 0 HA SER A 54 3.171 -7.237 -0.680 1.00 0.32 H new ATOM 0 HB2 SER A 54 4.786 -9.075 1.061 1.00 0.42 H new ATOM 0 HB3 SER A 54 3.245 -9.356 0.275 1.00 0.42 H new ATOM 0 HG SER A 54 5.751 -9.825 -0.672 1.00 0.94 H new ATOM 500 N VAL A 55 2.881 -7.132 2.070 1.00 0.25 N ATOM 501 CA VAL A 55 2.640 -6.505 3.349 1.00 0.26 C ATOM 502 C VAL A 55 3.970 -6.250 4.023 1.00 0.26 C ATOM 503 O VAL A 55 4.180 -5.238 4.685 1.00 0.31 O ATOM 504 CB VAL A 55 1.789 -7.395 4.254 1.00 0.33 C ATOM 505 CG1 VAL A 55 2.083 -7.088 5.708 1.00 0.39 C ATOM 506 CG2 VAL A 55 0.316 -7.216 3.951 1.00 0.37 C ATOM 0 H VAL A 55 2.274 -7.923 1.853 1.00 0.25 H new ATOM 0 HA VAL A 55 2.102 -5.572 3.181 1.00 0.26 H new ATOM 0 HB VAL A 55 2.045 -8.437 4.061 1.00 0.33 H new ATOM 0 HG11 VAL A 55 1.472 -7.727 6.346 1.00 0.39 H new ATOM 0 HG12 VAL A 55 3.137 -7.273 5.913 1.00 0.39 H new ATOM 0 HG13 VAL A 55 1.851 -6.043 5.913 1.00 0.39 H new ATOM 0 HG21 VAL A 55 -0.271 -7.859 4.607 1.00 0.37 H new ATOM 0 HG22 VAL A 55 0.034 -6.176 4.116 1.00 0.37 H new ATOM 0 HG23 VAL A 55 0.123 -7.484 2.912 1.00 0.37 H new ATOM 516 N GLU A 56 4.870 -7.184 3.816 1.00 0.30 N ATOM 517 CA GLU A 56 6.198 -7.116 4.374 1.00 0.38 C ATOM 518 C GLU A 56 6.818 -5.754 4.142 1.00 0.37 C ATOM 519 O GLU A 56 7.356 -5.139 5.057 1.00 0.47 O ATOM 520 CB GLU A 56 7.054 -8.193 3.726 1.00 0.46 C ATOM 521 CG GLU A 56 7.086 -8.092 2.211 1.00 0.58 C ATOM 522 CD GLU A 56 7.490 -9.386 1.539 1.00 1.09 C ATOM 523 OE1 GLU A 56 8.118 -10.241 2.196 1.00 1.38 O ATOM 524 OE2 GLU A 56 7.170 -9.554 0.338 1.00 1.89 O ATOM 0 H GLU A 56 4.699 -8.017 3.252 1.00 0.30 H new ATOM 0 HA GLU A 56 6.141 -7.276 5.451 1.00 0.38 H new ATOM 0 HB2 GLU A 56 8.071 -8.122 4.111 1.00 0.46 H new ATOM 0 HB3 GLU A 56 6.673 -9.173 4.012 1.00 0.46 H new ATOM 0 HG2 GLU A 56 6.101 -7.795 1.852 1.00 0.58 H new ATOM 0 HG3 GLU A 56 7.782 -7.305 1.920 1.00 0.58 H new ATOM 531 N GLU A 57 6.763 -5.295 2.911 1.00 0.31 N ATOM 532 CA GLU A 57 7.318 -4.012 2.563 1.00 0.34 C ATOM 533 C GLU A 57 6.291 -2.919 2.768 1.00 0.30 C ATOM 534 O GLU A 57 6.551 -1.896 3.400 1.00 0.35 O ATOM 535 CB GLU A 57 7.769 -4.020 1.110 1.00 0.40 C ATOM 536 CG GLU A 57 9.269 -3.898 0.939 1.00 0.71 C ATOM 537 CD GLU A 57 9.932 -3.281 2.153 1.00 1.14 C ATOM 538 OE1 GLU A 57 10.237 -4.019 3.113 1.00 1.65 O ATOM 539 OE2 GLU A 57 10.123 -2.044 2.169 1.00 1.62 O ATOM 0 H GLU A 57 6.336 -5.797 2.132 1.00 0.31 H new ATOM 0 HA GLU A 57 8.175 -3.818 3.208 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.432 -4.943 0.639 1.00 0.40 H new ATOM 0 HB3 GLU A 57 7.284 -3.198 0.583 1.00 0.40 H new ATOM 0 HG2 GLU A 57 9.694 -4.885 0.757 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.485 -3.290 0.060 1.00 0.71 H new ATOM 546 N ILE A 58 5.124 -3.151 2.215 1.00 0.25 N ATOM 547 CA ILE A 58 4.037 -2.214 2.301 1.00 0.26 C ATOM 548 C ILE A 58 3.788 -1.803 3.739 1.00 0.28 C ATOM 549 O ILE A 58 3.310 -0.714 4.012 1.00 0.35 O ATOM 550 CB ILE A 58 2.764 -2.834 1.729 1.00 0.24 C ATOM 551 CG1 ILE A 58 2.939 -3.139 0.242 1.00 0.29 C ATOM 552 CG2 ILE A 58 1.605 -1.892 1.947 1.00 0.27 C ATOM 553 CD1 ILE A 58 1.998 -4.206 -0.271 1.00 0.34 C ATOM 0 H ILE A 58 4.904 -3.999 1.692 1.00 0.25 H new ATOM 0 HA ILE A 58 4.309 -1.330 1.724 1.00 0.26 H new ATOM 0 HB ILE A 58 2.560 -3.773 2.243 1.00 0.24 H new ATOM 0 HG12 ILE A 58 2.783 -2.224 -0.329 1.00 0.29 H new ATOM 0 HG13 ILE A 58 3.967 -3.456 0.063 1.00 0.29 H new ATOM 0 HG21 ILE A 58 0.696 -2.333 1.539 1.00 0.27 H new ATOM 0 HG22 ILE A 58 1.475 -1.716 3.015 1.00 0.27 H new ATOM 0 HG23 ILE A 58 1.806 -0.946 1.445 1.00 0.27 H new ATOM 0 HD11 ILE A 58 2.179 -4.370 -1.333 1.00 0.34 H new ATOM 0 HD12 ILE A 58 2.169 -5.134 0.274 1.00 0.34 H new ATOM 0 HD13 ILE A 58 0.967 -3.883 -0.124 1.00 0.34 H new ATOM 565 N ALA A 59 4.111 -2.679 4.659 1.00 0.25 N ATOM 566 CA ALA A 59 3.910 -2.393 6.065 1.00 0.29 C ATOM 567 C ALA A 59 5.001 -1.469 6.598 1.00 0.34 C ATOM 568 O ALA A 59 5.315 -1.485 7.793 1.00 0.43 O ATOM 569 CB ALA A 59 3.870 -3.689 6.850 1.00 0.31 C ATOM 0 H ALA A 59 4.514 -3.595 4.464 1.00 0.25 H new ATOM 0 HA ALA A 59 2.957 -1.878 6.184 1.00 0.29 H new ATOM 0 HB1 ALA A 59 3.719 -3.470 7.907 1.00 0.31 H new ATOM 0 HB2 ALA A 59 3.050 -4.309 6.487 1.00 0.31 H new ATOM 0 HB3 ALA A 59 4.812 -4.222 6.721 1.00 0.31 H new ATOM 575 N LYS A 60 5.570 -0.649 5.718 1.00 0.35 N ATOM 576 CA LYS A 60 6.635 0.267 6.106 1.00 0.42 C ATOM 577 C LYS A 60 6.307 1.678 5.651 1.00 0.39 C ATOM 578 O LYS A 60 7.187 2.530 5.523 1.00 0.49 O ATOM 579 CB LYS A 60 7.975 -0.182 5.513 1.00 0.51 C ATOM 580 CG LYS A 60 8.670 -1.278 6.312 1.00 0.62 C ATOM 581 CD LYS A 60 7.821 -2.533 6.407 1.00 0.63 C ATOM 582 CE LYS A 60 8.663 -3.740 6.783 1.00 0.87 C ATOM 583 NZ LYS A 60 9.614 -4.105 5.701 1.00 1.53 N ATOM 0 H LYS A 60 5.311 -0.601 4.733 1.00 0.35 H new ATOM 0 HA LYS A 60 6.718 0.258 7.193 1.00 0.42 H new ATOM 0 HB2 LYS A 60 7.810 -0.537 4.496 1.00 0.51 H new ATOM 0 HB3 LYS A 60 8.638 0.680 5.446 1.00 0.51 H new ATOM 0 HG2 LYS A 60 9.624 -1.520 5.844 1.00 0.62 H new ATOM 0 HG3 LYS A 60 8.891 -0.912 7.315 1.00 0.62 H new ATOM 0 HD2 LYS A 60 7.036 -2.389 7.149 1.00 0.63 H new ATOM 0 HD3 LYS A 60 7.327 -2.714 5.452 1.00 0.63 H new ATOM 0 HE2 LYS A 60 9.217 -3.527 7.698 1.00 0.87 H new ATOM 0 HE3 LYS A 60 8.011 -4.587 6.995 1.00 0.87 H new ATOM 0 HZ1 LYS A 60 10.554 -4.280 6.110 1.00 1.53 H new ATOM 0 HZ2 LYS A 60 9.280 -4.965 5.221 1.00 1.53 H new ATOM 0 HZ3 LYS A 60 9.674 -3.326 5.014 1.00 1.53 H new ATOM 597 N VAL A 61 5.032 1.924 5.426 1.00 0.38 N ATOM 598 CA VAL A 61 4.579 3.222 4.969 1.00 0.40 C ATOM 599 C VAL A 61 3.683 3.868 6.031 1.00 0.46 C ATOM 600 O VAL A 61 3.416 3.265 7.074 1.00 0.57 O ATOM 601 CB VAL A 61 3.843 3.099 3.615 1.00 0.41 C ATOM 602 CG1 VAL A 61 4.659 3.728 2.490 1.00 0.51 C ATOM 603 CG2 VAL A 61 3.560 1.650 3.298 1.00 0.36 C ATOM 0 H VAL A 61 4.288 1.238 5.553 1.00 0.38 H new ATOM 0 HA VAL A 61 5.446 3.864 4.815 1.00 0.40 H new ATOM 0 HB VAL A 61 2.898 3.636 3.697 1.00 0.41 H new ATOM 0 HG11 VAL A 61 4.119 3.628 1.549 1.00 0.51 H new ATOM 0 HG12 VAL A 61 4.821 4.784 2.705 1.00 0.51 H new ATOM 0 HG13 VAL A 61 5.621 3.222 2.412 1.00 0.51 H new ATOM 0 HG21 VAL A 61 3.042 1.581 2.342 1.00 0.36 H new ATOM 0 HG22 VAL A 61 4.499 1.100 3.242 1.00 0.36 H new ATOM 0 HG23 VAL A 61 2.935 1.222 4.081 1.00 0.36 H new ATOM 613 N PRO A 62 3.206 5.089 5.776 1.00 0.50 N ATOM 614 CA PRO A 62 2.367 5.852 6.703 1.00 0.59 C ATOM 615 C PRO A 62 1.348 4.989 7.426 1.00 0.65 C ATOM 616 O PRO A 62 0.240 4.776 6.933 1.00 1.42 O ATOM 617 CB PRO A 62 1.646 6.854 5.790 1.00 0.70 C ATOM 618 CG PRO A 62 2.044 6.470 4.400 1.00 0.65 C ATOM 619 CD PRO A 62 3.384 5.826 4.539 1.00 0.57 C ATOM 0 HA PRO A 62 2.963 6.310 7.492 1.00 0.59 H new ATOM 0 HB2 PRO A 62 0.565 6.799 5.920 1.00 0.70 H new ATOM 0 HB3 PRO A 62 1.943 7.878 6.016 1.00 0.70 H new ATOM 0 HG2 PRO A 62 1.321 5.783 3.959 1.00 0.65 H new ATOM 0 HG3 PRO A 62 2.092 7.343 3.749 1.00 0.65 H new ATOM 0 HD2 PRO A 62 3.617 5.172 3.699 1.00 0.57 H new ATOM 0 HD3 PRO A 62 4.189 6.558 4.606 1.00 0.57 H new ATOM 627 N GLY A 63 1.719 4.481 8.582 1.00 0.60 N ATOM 628 CA GLY A 63 0.804 3.659 9.337 1.00 0.56 C ATOM 629 C GLY A 63 0.515 2.349 8.640 1.00 0.42 C ATOM 630 O GLY A 63 0.144 1.358 9.273 1.00 0.45 O ATOM 0 H GLY A 63 2.633 4.621 9.012 1.00 0.60 H new ATOM 0 HA2 GLY A 63 1.224 3.460 10.323 1.00 0.56 H new ATOM 0 HA3 GLY A 63 -0.129 4.202 9.491 1.00 0.56 H new ATOM 634 N ILE A 64 0.706 2.337 7.332 1.00 0.34 N ATOM 635 CA ILE A 64 0.475 1.183 6.536 1.00 0.30 C ATOM 636 C ILE A 64 1.235 -0.003 7.066 1.00 0.37 C ATOM 637 O ILE A 64 2.464 -0.072 6.996 1.00 0.38 O ATOM 638 CB ILE A 64 0.898 1.438 5.091 1.00 0.31 C ATOM 639 CG1 ILE A 64 0.194 2.691 4.560 1.00 0.35 C ATOM 640 CG2 ILE A 64 0.593 0.222 4.236 1.00 0.29 C ATOM 641 CD1 ILE A 64 0.624 3.104 3.174 1.00 0.39 C ATOM 0 H ILE A 64 1.030 3.147 6.803 1.00 0.34 H new ATOM 0 HA ILE A 64 -0.593 0.967 6.574 1.00 0.30 H new ATOM 0 HB ILE A 64 1.973 1.611 5.049 1.00 0.31 H new ATOM 0 HG12 ILE A 64 -0.882 2.515 4.557 1.00 0.35 H new ATOM 0 HG13 ILE A 64 0.380 3.517 5.247 1.00 0.35 H new ATOM 0 HG21 ILE A 64 0.898 0.414 3.208 1.00 0.29 H new ATOM 0 HG22 ILE A 64 1.138 -0.640 4.621 1.00 0.29 H new ATOM 0 HG23 ILE A 64 -0.477 0.017 4.264 1.00 0.29 H new ATOM 0 HD11 ILE A 64 0.078 3.999 2.875 1.00 0.39 H new ATOM 0 HD12 ILE A 64 1.693 3.315 3.172 1.00 0.39 H new ATOM 0 HD13 ILE A 64 0.412 2.298 2.472 1.00 0.39 H new ATOM 653 N SER A 65 0.483 -0.911 7.624 1.00 0.56 N ATOM 654 CA SER A 65 0.995 -2.122 8.158 1.00 0.77 C ATOM 655 C SER A 65 -0.081 -3.145 7.952 1.00 0.95 C ATOM 656 O SER A 65 -1.156 -2.792 7.481 1.00 1.91 O ATOM 657 CB SER A 65 1.294 -1.958 9.640 1.00 0.71 C ATOM 658 OG SER A 65 1.827 -0.672 9.909 1.00 1.18 O ATOM 0 H SER A 65 -0.528 -0.817 7.718 1.00 0.56 H new ATOM 0 HA SER A 65 1.925 -2.416 7.672 1.00 0.77 H new ATOM 0 HB2 SER A 65 0.382 -2.106 10.218 1.00 0.71 H new ATOM 0 HB3 SER A 65 2.001 -2.723 9.959 1.00 0.71 H new ATOM 0 HG SER A 65 1.122 0.002 9.809 1.00 1.18 H new ATOM 664 N GLN A 66 0.212 -4.376 8.260 1.00 0.70 N ATOM 665 CA GLN A 66 -0.753 -5.449 8.142 1.00 0.71 C ATOM 666 C GLN A 66 -2.100 -4.944 7.627 1.00 0.59 C ATOM 667 O GLN A 66 -2.557 -5.339 6.557 1.00 0.68 O ATOM 668 CB GLN A 66 -0.942 -6.051 9.524 1.00 0.73 C ATOM 669 CG GLN A 66 -1.786 -7.307 9.546 1.00 1.00 C ATOM 670 CD GLN A 66 -3.160 -7.104 8.948 1.00 1.15 C ATOM 671 OE1 GLN A 66 -3.302 -7.464 7.688 1.00 2.03 O flip ATOM 672 NE2 GLN A 66 -4.088 -6.644 9.619 1.00 1.32 N flip ATOM 0 H GLN A 66 1.127 -4.672 8.601 1.00 0.70 H new ATOM 0 HA GLN A 66 -0.383 -6.185 7.429 1.00 0.71 H new ATOM 0 HB2 GLN A 66 0.037 -6.278 9.946 1.00 0.73 H new ATOM 0 HB3 GLN A 66 -1.403 -5.306 10.172 1.00 0.73 H new ATOM 0 HG2 GLN A 66 -1.270 -8.095 8.998 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.890 -7.650 10.575 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -3.932 -6.379 10.591 1.00 1.32 H new ATOM 0 HE22 GLN A 66 -5.011 -6.529 9.201 1.00 1.32 H new ATOM 681 N GLY A 67 -2.696 -4.014 8.363 1.00 0.47 N ATOM 682 CA GLY A 67 -3.994 -3.493 7.978 1.00 0.49 C ATOM 683 C GLY A 67 -3.964 -2.791 6.635 1.00 0.42 C ATOM 684 O GLY A 67 -4.595 -3.239 5.674 1.00 0.57 O ATOM 0 H GLY A 67 -2.306 -3.613 9.216 1.00 0.47 H new ATOM 0 HA2 GLY A 67 -4.713 -4.311 7.940 1.00 0.49 H new ATOM 0 HA3 GLY A 67 -4.343 -2.796 8.740 1.00 0.49 H new ATOM 688 N LEU A 68 -3.213 -1.705 6.546 1.00 0.27 N ATOM 689 CA LEU A 68 -3.108 -0.973 5.296 1.00 0.24 C ATOM 690 C LEU A 68 -2.237 -1.768 4.353 1.00 0.19 C ATOM 691 O LEU A 68 -2.503 -1.863 3.158 1.00 0.20 O ATOM 692 CB LEU A 68 -2.516 0.421 5.523 1.00 0.27 C ATOM 693 CG LEU A 68 -3.103 1.522 4.644 1.00 0.34 C ATOM 694 CD1 LEU A 68 -2.923 1.180 3.187 1.00 0.41 C ATOM 695 CD2 LEU A 68 -4.571 1.734 4.960 1.00 0.49 C ATOM 0 H LEU A 68 -2.672 -1.314 7.317 1.00 0.27 H new ATOM 0 HA LEU A 68 -4.101 -0.839 4.868 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -2.661 0.695 6.568 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -1.441 0.375 5.352 1.00 0.27 H new ATOM 0 HG LEU A 68 -2.571 2.450 4.853 1.00 0.34 H new ATOM 0 HD11 LEU A 68 -3.346 1.974 2.572 1.00 0.41 H new ATOM 0 HD12 LEU A 68 -1.861 1.077 2.966 1.00 0.41 H new ATOM 0 HD13 LEU A 68 -3.432 0.241 2.968 1.00 0.41 H new ATOM 0 HD21 LEU A 68 -4.970 2.523 4.323 1.00 0.49 H new ATOM 0 HD22 LEU A 68 -5.119 0.809 4.779 1.00 0.49 H new ATOM 0 HD23 LEU A 68 -4.680 2.022 6.005 1.00 0.49 H new ATOM 707 N ALA A 69 -1.204 -2.358 4.922 1.00 0.19 N ATOM 708 CA ALA A 69 -0.285 -3.172 4.160 1.00 0.19 C ATOM 709 C ALA A 69 -1.061 -4.064 3.205 1.00 0.18 C ATOM 710 O ALA A 69 -0.844 -4.027 1.997 1.00 0.22 O ATOM 711 CB ALA A 69 0.596 -4.004 5.079 1.00 0.24 C ATOM 0 H ALA A 69 -0.982 -2.287 5.915 1.00 0.19 H new ATOM 0 HA ALA A 69 0.367 -2.517 3.582 1.00 0.19 H new ATOM 0 HB1 ALA A 69 1.278 -4.607 4.481 1.00 0.24 H new ATOM 0 HB2 ALA A 69 1.170 -3.343 5.729 1.00 0.24 H new ATOM 0 HB3 ALA A 69 -0.028 -4.658 5.687 1.00 0.24 H new ATOM 717 N GLU A 70 -1.977 -4.856 3.744 1.00 0.21 N ATOM 718 CA GLU A 70 -2.791 -5.725 2.913 1.00 0.25 C ATOM 719 C GLU A 70 -3.626 -4.873 1.982 1.00 0.26 C ATOM 720 O GLU A 70 -3.676 -5.094 0.775 1.00 0.31 O ATOM 721 CB GLU A 70 -3.705 -6.590 3.772 1.00 0.30 C ATOM 722 CG GLU A 70 -2.953 -7.515 4.698 1.00 0.39 C ATOM 723 CD GLU A 70 -3.742 -8.748 5.079 1.00 0.66 C ATOM 724 OE1 GLU A 70 -4.933 -8.620 5.430 1.00 0.81 O ATOM 725 OE2 GLU A 70 -3.163 -9.857 5.046 1.00 1.08 O ATOM 0 H GLU A 70 -2.173 -4.914 4.743 1.00 0.21 H new ATOM 0 HA GLU A 70 -2.138 -6.381 2.338 1.00 0.25 H new ATOM 0 HB2 GLU A 70 -4.355 -5.945 4.363 1.00 0.30 H new ATOM 0 HB3 GLU A 70 -4.349 -7.182 3.122 1.00 0.30 H new ATOM 0 HG2 GLU A 70 -2.023 -7.821 4.219 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -2.682 -6.971 5.603 1.00 0.39 H new ATOM 732 N LYS A 71 -4.260 -3.874 2.564 1.00 0.26 N ATOM 733 CA LYS A 71 -5.098 -2.966 1.825 1.00 0.32 C ATOM 734 C LYS A 71 -4.380 -2.517 0.565 1.00 0.33 C ATOM 735 O LYS A 71 -4.998 -2.281 -0.473 1.00 0.46 O ATOM 736 CB LYS A 71 -5.444 -1.785 2.717 1.00 0.35 C ATOM 737 CG LYS A 71 -6.521 -2.094 3.752 1.00 0.52 C ATOM 738 CD LYS A 71 -6.785 -3.592 3.872 1.00 0.52 C ATOM 739 CE LYS A 71 -7.428 -3.951 5.201 1.00 0.56 C ATOM 740 NZ LYS A 71 -8.807 -3.408 5.327 1.00 1.15 N ATOM 0 H LYS A 71 -4.205 -3.674 3.563 1.00 0.26 H new ATOM 0 HA LYS A 71 -6.022 -3.460 1.523 1.00 0.32 H new ATOM 0 HB2 LYS A 71 -4.542 -1.453 3.232 1.00 0.35 H new ATOM 0 HB3 LYS A 71 -5.779 -0.956 2.094 1.00 0.35 H new ATOM 0 HG2 LYS A 71 -6.215 -1.701 4.722 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -7.444 -1.584 3.478 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -7.434 -3.912 3.057 1.00 0.52 H new ATOM 0 HD3 LYS A 71 -5.846 -4.135 3.765 1.00 0.52 H new ATOM 0 HE2 LYS A 71 -7.456 -5.035 5.307 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -6.813 -3.567 6.015 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -9.204 -3.679 6.249 1.00 1.15 H new ATOM 0 HZ2 LYS A 71 -8.780 -2.371 5.253 1.00 1.15 H new ATOM 0 HZ3 LYS A 71 -9.403 -3.794 4.567 1.00 1.15 H new ATOM 754 N ILE A 72 -3.073 -2.372 0.677 1.00 0.25 N ATOM 755 CA ILE A 72 -2.253 -1.984 -0.456 1.00 0.27 C ATOM 756 C ILE A 72 -1.868 -3.219 -1.248 1.00 0.28 C ATOM 757 O ILE A 72 -1.823 -3.214 -2.477 1.00 0.36 O ATOM 758 CB ILE A 72 -0.986 -1.260 0.009 1.00 0.27 C ATOM 759 CG1 ILE A 72 -1.368 -0.119 0.932 1.00 0.29 C ATOM 760 CG2 ILE A 72 -0.185 -0.748 -1.171 1.00 0.30 C ATOM 761 CD1 ILE A 72 -0.214 0.776 1.293 1.00 0.33 C ATOM 0 H ILE A 72 -2.555 -2.517 1.543 1.00 0.25 H new ATOM 0 HA ILE A 72 -2.829 -1.304 -1.084 1.00 0.27 H new ATOM 0 HB ILE A 72 -0.357 -1.966 0.551 1.00 0.27 H new ATOM 0 HG12 ILE A 72 -2.145 0.479 0.455 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.798 -0.530 1.845 1.00 0.29 H new ATOM 0 HG21 ILE A 72 0.709 -0.239 -0.811 1.00 0.30 H new ATOM 0 HG22 ILE A 72 0.106 -1.586 -1.805 1.00 0.30 H new ATOM 0 HG23 ILE A 72 -0.792 -0.051 -1.748 1.00 0.30 H new ATOM 0 HD11 ILE A 72 -0.562 1.569 1.955 1.00 0.33 H new ATOM 0 HD12 ILE A 72 0.555 0.192 1.799 1.00 0.33 H new ATOM 0 HD13 ILE A 72 0.202 1.216 0.387 1.00 0.33 H new ATOM 773 N PHE A 73 -1.598 -4.281 -0.520 1.00 0.24 N ATOM 774 CA PHE A 73 -1.229 -5.545 -1.119 1.00 0.28 C ATOM 775 C PHE A 73 -2.212 -5.891 -2.223 1.00 0.32 C ATOM 776 O PHE A 73 -1.831 -6.090 -3.381 1.00 0.41 O ATOM 777 CB PHE A 73 -1.224 -6.642 -0.051 1.00 0.31 C ATOM 778 CG PHE A 73 -1.036 -8.020 -0.600 1.00 0.39 C ATOM 779 CD1 PHE A 73 -2.120 -8.744 -1.062 1.00 0.55 C ATOM 780 CD2 PHE A 73 0.224 -8.590 -0.658 1.00 0.58 C ATOM 781 CE1 PHE A 73 -1.955 -10.016 -1.570 1.00 0.70 C ATOM 782 CE2 PHE A 73 0.396 -9.862 -1.166 1.00 0.72 C ATOM 783 CZ PHE A 73 -0.695 -10.574 -1.626 1.00 0.72 C ATOM 0 H PHE A 73 -1.628 -4.293 0.499 1.00 0.24 H new ATOM 0 HA PHE A 73 -0.229 -5.466 -1.546 1.00 0.28 H new ATOM 0 HB2 PHE A 73 -0.429 -6.435 0.665 1.00 0.31 H new ATOM 0 HB3 PHE A 73 -2.165 -6.605 0.498 1.00 0.31 H new ATOM 0 HD1 PHE A 73 -3.108 -8.308 -1.025 1.00 0.55 H new ATOM 0 HD2 PHE A 73 1.080 -8.035 -0.303 1.00 0.58 H new ATOM 0 HE1 PHE A 73 -2.810 -10.573 -1.923 1.00 0.70 H new ATOM 0 HE2 PHE A 73 1.382 -10.300 -1.204 1.00 0.72 H new ATOM 0 HZ PHE A 73 -0.561 -11.567 -2.029 1.00 0.72 H new ATOM 793 N TRP A 74 -3.485 -5.931 -1.855 1.00 0.35 N ATOM 794 CA TRP A 74 -4.541 -6.252 -2.797 1.00 0.46 C ATOM 795 C TRP A 74 -4.564 -5.239 -3.938 1.00 0.48 C ATOM 796 O TRP A 74 -5.196 -5.465 -4.968 1.00 0.61 O ATOM 797 CB TRP A 74 -5.912 -6.272 -2.103 1.00 0.63 C ATOM 798 CG TRP A 74 -5.900 -6.807 -0.701 1.00 0.75 C ATOM 799 CD1 TRP A 74 -6.143 -6.100 0.438 1.00 0.95 C ATOM 800 CD2 TRP A 74 -5.654 -8.157 -0.292 1.00 0.94 C ATOM 801 NE1 TRP A 74 -6.049 -6.923 1.533 1.00 1.12 N ATOM 802 CE2 TRP A 74 -5.748 -8.190 1.113 1.00 1.13 C ATOM 803 CE3 TRP A 74 -5.356 -9.334 -0.972 1.00 1.15 C ATOM 804 CZ2 TRP A 74 -5.557 -9.358 1.845 1.00 1.43 C ATOM 805 CZ3 TRP A 74 -5.169 -10.495 -0.247 1.00 1.50 C ATOM 806 CH2 TRP A 74 -5.268 -10.498 1.151 1.00 1.60 C ATOM 0 H TRP A 74 -3.809 -5.744 -0.906 1.00 0.35 H new ATOM 0 HA TRP A 74 -4.337 -7.244 -3.199 1.00 0.46 H new ATOM 0 HB2 TRP A 74 -6.310 -5.257 -2.086 1.00 0.63 H new ATOM 0 HB3 TRP A 74 -6.597 -6.873 -2.700 1.00 0.63 H new ATOM 0 HD1 TRP A 74 -6.376 -5.046 0.474 1.00 0.95 H new ATOM 0 HE1 TRP A 74 -6.182 -6.636 2.503 1.00 1.12 H new ATOM 0 HE3 TRP A 74 -5.272 -9.340 -2.049 1.00 1.15 H new ATOM 0 HZ2 TRP A 74 -5.634 -9.363 2.922 1.00 1.43 H new ATOM 0 HZ3 TRP A 74 -4.943 -11.415 -0.766 1.00 1.50 H new ATOM 0 HH2 TRP A 74 -5.113 -11.421 1.690 1.00 1.60 H new ATOM 817 N SER A 75 -3.866 -4.125 -3.751 1.00 0.56 N ATOM 818 CA SER A 75 -3.837 -3.069 -4.753 1.00 0.71 C ATOM 819 C SER A 75 -2.955 -3.423 -5.958 1.00 0.74 C ATOM 820 O SER A 75 -3.248 -3.026 -7.090 1.00 1.16 O ATOM 821 CB SER A 75 -3.354 -1.763 -4.115 1.00 1.06 C ATOM 822 OG SER A 75 -4.019 -1.515 -2.885 1.00 1.19 O ATOM 0 H SER A 75 -3.314 -3.931 -2.916 1.00 0.56 H new ATOM 0 HA SER A 75 -4.854 -2.948 -5.126 1.00 0.71 H new ATOM 0 HB2 SER A 75 -2.278 -1.814 -3.946 1.00 1.06 H new ATOM 0 HB3 SER A 75 -3.530 -0.934 -4.800 1.00 1.06 H new ATOM 0 HG SER A 75 -3.891 -0.578 -2.627 1.00 1.19 H new ATOM 828 N LEU A 76 -1.871 -4.155 -5.732 1.00 0.68 N ATOM 829 CA LEU A 76 -0.986 -4.516 -6.829 1.00 0.93 C ATOM 830 C LEU A 76 -0.799 -6.018 -6.985 1.00 1.09 C ATOM 831 O LEU A 76 -0.712 -6.524 -8.104 1.00 1.53 O ATOM 832 CB LEU A 76 0.391 -3.869 -6.681 1.00 1.11 C ATOM 833 CG LEU A 76 0.868 -3.546 -5.265 1.00 0.77 C ATOM 834 CD1 LEU A 76 0.052 -2.417 -4.676 1.00 1.22 C ATOM 835 CD2 LEU A 76 0.834 -4.772 -4.366 1.00 1.33 C ATOM 0 H LEU A 76 -1.588 -4.504 -4.816 1.00 0.68 H new ATOM 0 HA LEU A 76 -1.482 -4.139 -7.723 1.00 0.93 H new ATOM 0 HB2 LEU A 76 1.125 -4.530 -7.141 1.00 1.11 H new ATOM 0 HB3 LEU A 76 0.392 -2.943 -7.256 1.00 1.11 H new ATOM 0 HG LEU A 76 1.907 -3.224 -5.330 1.00 0.77 H new ATOM 0 HD11 LEU A 76 0.405 -2.200 -3.668 1.00 1.22 H new ATOM 0 HD12 LEU A 76 0.160 -1.528 -5.297 1.00 1.22 H new ATOM 0 HD13 LEU A 76 -0.998 -2.708 -4.638 1.00 1.22 H new ATOM 0 HD21 LEU A 76 1.180 -4.501 -3.368 1.00 1.33 H new ATOM 0 HD22 LEU A 76 -0.186 -5.151 -4.306 1.00 1.33 H new ATOM 0 HD23 LEU A 76 1.484 -5.544 -4.779 1.00 1.33 H new