USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 170:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.0166 (180deg=-0.178) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -3.58! C(o=-8.4!,f=-3.6!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0227 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -115:sc= 0.311 (180deg=0) USER MOD Single : A 41 ASN :FLIP amide:sc= 1.12 F(o=-0.18,f=1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00971) USER MOD Single : A 54 MET CE :methyl 172:sc= -1.01 (180deg=-1.21) USER MOD Single : A 55 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.08) USER MOD Single : A 58 GLN : amide:sc=-0.00947 X(o=-0.0095,f=-0.0095) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 3.362 -2.837 -5.087 1.00 0.00 N ATOM 186 CA LEU A 15 2.572 -1.971 -4.218 1.00 0.00 C ATOM 187 C LEU A 15 1.294 -1.518 -4.917 1.00 0.00 C ATOM 188 O LEU A 15 0.189 -1.849 -4.488 1.00 0.00 O ATOM 189 CB LEU A 15 3.395 -0.753 -3.793 1.00 0.00 C ATOM 190 CG LEU A 15 4.222 -0.915 -2.518 1.00 0.00 C ATOM 191 CD1 LEU A 15 3.422 -0.469 -1.304 1.00 0.00 C ATOM 192 CD2 LEU A 15 4.681 -2.355 -2.358 1.00 0.00 C ATOM 0 HA LEU A 15 2.296 -2.542 -3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.069 -0.492 -4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.717 0.090 -3.658 1.00 0.00 H new ATOM 0 HG LEU A 15 5.106 -0.282 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.026 -0.591 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.146 0.579 -1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.520 -1.075 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.268 -2.450 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.811 -3.010 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.293 -2.639 -3.214 1.00 0.00 H new ATOM 204 N SER A 16 1.455 -0.759 -5.997 1.00 0.00 N ATOM 205 CA SER A 16 0.314 -0.259 -6.757 1.00 0.00 C ATOM 206 C SER A 16 -0.720 -1.359 -6.972 1.00 0.00 C ATOM 207 O SER A 16 -1.898 -1.191 -6.657 1.00 0.00 O ATOM 208 CB SER A 16 0.777 0.295 -8.106 1.00 0.00 C ATOM 209 OG SER A 16 1.596 1.439 -7.934 1.00 0.00 O ATOM 0 H SER A 16 2.363 -0.477 -6.365 1.00 0.00 H new ATOM 0 HA SER A 16 -0.150 0.543 -6.183 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.329 -0.473 -8.648 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.090 0.553 -8.714 1.00 0.00 H new ATOM 0 HG SER A 16 1.880 1.773 -8.811 1.00 0.00 H new ATOM 215 N LEU A 17 -0.270 -2.488 -7.511 1.00 0.00 N ATOM 216 CA LEU A 17 -1.154 -3.618 -7.770 1.00 0.00 C ATOM 217 C LEU A 17 -2.091 -3.858 -6.590 1.00 0.00 C ATOM 218 O LEU A 17 -3.292 -4.067 -6.769 1.00 0.00 O ATOM 219 CB LEU A 17 -0.335 -4.879 -8.049 1.00 0.00 C ATOM 220 CG LEU A 17 0.598 -4.819 -9.259 1.00 0.00 C ATOM 221 CD1 LEU A 17 1.410 -6.100 -9.370 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.199 -4.578 -10.535 1.00 0.00 C ATOM 0 H LEU A 17 0.702 -2.644 -7.777 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.756 -3.382 -8.647 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.263 -5.103 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.024 -5.712 -8.187 1.00 0.00 H new ATOM 0 HG LEU A 17 1.288 -3.986 -9.122 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.068 -6.040 -10.237 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.008 -6.231 -8.468 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.736 -6.949 -9.485 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.481 -4.538 -11.386 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.912 -5.390 -10.678 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.737 -3.633 -10.455 1.00 0.00 H new ATOM 234 N LEU A 18 -1.536 -3.824 -5.385 1.00 0.00 N ATOM 235 CA LEU A 18 -2.322 -4.035 -4.174 1.00 0.00 C ATOM 236 C LEU A 18 -3.363 -2.933 -4.002 1.00 0.00 C ATOM 237 O LEU A 18 -4.531 -3.206 -3.724 1.00 0.00 O ATOM 238 CB LEU A 18 -1.407 -4.083 -2.950 1.00 0.00 C ATOM 239 CG LEU A 18 -0.794 -5.445 -2.622 1.00 0.00 C ATOM 240 CD1 LEU A 18 0.239 -5.314 -1.515 1.00 0.00 C ATOM 241 CD2 LEU A 18 -1.879 -6.437 -2.227 1.00 0.00 C ATOM 0 H LEU A 18 -0.544 -3.652 -5.219 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.841 -4.989 -4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.597 -3.369 -3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.975 -3.745 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.293 -5.820 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.664 -6.294 -1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.032 -4.638 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.237 -4.916 -0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.425 -7.401 -1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.408 -6.067 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.582 -6.555 -3.052 1.00 0.00 H new ATOM 253 N LYS A 19 -2.932 -1.688 -4.170 1.00 0.00 N ATOM 254 CA LYS A 19 -3.826 -0.544 -4.037 1.00 0.00 C ATOM 255 C LYS A 19 -5.140 -0.792 -4.771 1.00 0.00 C ATOM 256 O LYS A 19 -6.192 -0.299 -4.365 1.00 0.00 O ATOM 257 CB LYS A 19 -3.155 0.720 -4.580 1.00 0.00 C ATOM 258 CG LYS A 19 -4.073 1.930 -4.614 1.00 0.00 C ATOM 259 CD LYS A 19 -4.022 2.705 -3.309 1.00 0.00 C ATOM 260 CE LYS A 19 -4.905 3.943 -3.361 1.00 0.00 C ATOM 261 NZ LYS A 19 -6.338 3.595 -3.561 1.00 0.00 N ATOM 0 H LYS A 19 -1.968 -1.445 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.043 -0.405 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.285 0.952 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.790 0.523 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.785 2.583 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.096 1.606 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.343 2.062 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.994 2.999 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.794 4.507 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.573 4.592 -4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.924 4.443 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.476 3.233 -4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.617 2.865 -2.874 1.00 0.00 H new ATOM 275 N ALA A 20 -5.071 -1.558 -5.854 1.00 0.00 N ATOM 276 CA ALA A 20 -6.255 -1.873 -6.644 1.00 0.00 C ATOM 277 C ALA A 20 -7.426 -2.257 -5.745 1.00 0.00 C ATOM 278 O ALA A 20 -8.450 -1.571 -5.717 1.00 0.00 O ATOM 279 CB ALA A 20 -5.952 -2.995 -7.625 1.00 0.00 C ATOM 0 H ALA A 20 -4.207 -1.972 -6.205 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.536 -0.981 -7.205 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.845 -3.220 -8.208 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.150 -2.686 -8.295 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.644 -3.885 -7.076 1.00 0.00 H new ATOM 285 N TYR A 21 -7.271 -3.354 -5.014 1.00 0.00 N ATOM 286 CA TYR A 21 -8.319 -3.829 -4.117 1.00 0.00 C ATOM 287 C TYR A 21 -8.715 -2.744 -3.119 1.00 0.00 C ATOM 288 O TYR A 21 -9.877 -2.345 -3.047 1.00 0.00 O ATOM 289 CB TYR A 21 -7.851 -5.079 -3.370 1.00 0.00 C ATOM 290 CG TYR A 21 -7.540 -6.246 -4.280 1.00 0.00 C ATOM 291 CD1 TYR A 21 -8.551 -7.071 -4.757 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.234 -6.523 -4.664 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.270 -8.139 -5.587 1.00 0.00 C ATOM 294 CE2 TYR A 21 -5.943 -7.587 -5.496 1.00 0.00 C ATOM 295 CZ TYR A 21 -6.966 -8.393 -5.954 1.00 0.00 C ATOM 296 OH TYR A 21 -6.683 -9.455 -6.782 1.00 0.00 O ATOM 0 H TYR A 21 -6.430 -3.932 -5.024 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.192 -4.079 -4.719 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.961 -4.834 -2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.622 -5.378 -2.660 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.574 -6.874 -4.474 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.432 -5.895 -4.306 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.068 -8.772 -5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.922 -7.787 -5.786 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.717 -9.495 -6.945 1.00 0.00 H new ATOM 306 N TYR A 22 -7.738 -2.274 -2.350 1.00 0.00 N ATOM 307 CA TYR A 22 -7.983 -1.237 -1.354 1.00 0.00 C ATOM 308 C TYR A 22 -9.023 -0.237 -1.851 1.00 0.00 C ATOM 309 O TYR A 22 -9.791 0.319 -1.068 1.00 0.00 O ATOM 310 CB TYR A 22 -6.681 -0.510 -1.014 1.00 0.00 C ATOM 311 CG TYR A 22 -6.837 0.538 0.065 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.422 0.224 1.286 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.402 1.841 -0.137 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.567 1.178 2.274 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.542 2.801 0.846 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.125 2.466 2.050 1.00 0.00 C ATOM 317 OH TYR A 22 -7.267 3.419 3.032 1.00 0.00 O ATOM 0 H TYR A 22 -6.771 -2.594 -2.397 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.369 -1.717 -0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.939 -1.242 -0.694 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.293 -0.036 -1.916 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.769 -0.783 1.465 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.946 2.108 -1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.024 0.917 3.217 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.196 3.809 0.673 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.904 4.272 2.715 1.00 0.00 H new ATOM 327 N ALA A 23 -9.040 -0.015 -3.162 1.00 0.00 N ATOM 328 CA ALA A 23 -9.987 0.914 -3.766 1.00 0.00 C ATOM 329 C ALA A 23 -11.425 0.478 -3.511 1.00 0.00 C ATOM 330 O ALA A 23 -12.226 1.234 -2.960 1.00 0.00 O ATOM 331 CB ALA A 23 -9.726 1.034 -5.262 1.00 0.00 C ATOM 0 H ALA A 23 -8.409 -0.466 -3.825 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.845 1.891 -3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.440 1.731 -5.701 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.713 1.401 -5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.838 0.056 -5.730 1.00 0.00 H new ATOM 337 N LEU A 24 -11.748 -0.746 -3.916 1.00 0.00 N ATOM 338 CA LEU A 24 -13.091 -1.283 -3.731 1.00 0.00 C ATOM 339 C LEU A 24 -13.310 -1.716 -2.285 1.00 0.00 C ATOM 340 O LEU A 24 -14.382 -1.504 -1.720 1.00 0.00 O ATOM 341 CB LEU A 24 -13.321 -2.468 -4.670 1.00 0.00 C ATOM 342 CG LEU A 24 -12.509 -3.729 -4.373 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.250 -4.621 -3.388 1.00 0.00 C ATOM 344 CD2 LEU A 24 -12.206 -4.485 -5.658 1.00 0.00 C ATOM 0 H LEU A 24 -11.098 -1.385 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.806 -0.495 -3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.379 -2.727 -4.643 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.098 -2.148 -5.688 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.563 -3.431 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.657 -5.514 -3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.413 -4.078 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.211 -4.911 -3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.627 -5.379 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.140 -4.772 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.633 -3.846 -6.330 1.00 0.00 H new ATOM 356 N ASN A 25 -12.286 -2.322 -1.693 1.00 0.00 N ATOM 357 CA ASN A 25 -12.367 -2.783 -0.312 1.00 0.00 C ATOM 358 C ASN A 25 -11.469 -1.946 0.595 1.00 0.00 C ATOM 359 O ASN A 25 -10.249 -2.105 0.595 1.00 0.00 O ATOM 360 CB ASN A 25 -11.969 -4.259 -0.220 1.00 0.00 C ATOM 361 CG ASN A 25 -12.584 -4.950 0.982 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.424 -4.351 2.155 1.00 0.00 O flip ATOM 363 ND2 ASN A 25 -13.198 -6.010 0.855 1.00 0.00 N flip ATOM 0 H ASN A 25 -11.391 -2.505 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.398 -2.670 0.022 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.279 -4.773 -1.129 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.883 -4.337 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.296 -6.435 -0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.608 -6.463 1.672 1.00 0.00 H new ATOM 370 N ALA A 26 -12.083 -1.055 1.366 1.00 0.00 N ATOM 371 CA ALA A 26 -11.340 -0.195 2.279 1.00 0.00 C ATOM 372 C ALA A 26 -10.559 -1.019 3.296 1.00 0.00 C ATOM 373 O ALA A 26 -9.329 -0.970 3.334 1.00 0.00 O ATOM 374 CB ALA A 26 -12.285 0.762 2.988 1.00 0.00 C ATOM 0 H ALA A 26 -13.093 -0.910 1.377 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.626 0.384 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.717 1.398 3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.795 1.382 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.021 0.193 3.555 1.00 0.00 H new ATOM 380 N GLN A 27 -11.279 -1.775 4.119 1.00 0.00 N ATOM 381 CA GLN A 27 -10.653 -2.608 5.137 1.00 0.00 C ATOM 382 C GLN A 27 -11.206 -4.029 5.096 1.00 0.00 C ATOM 383 O GLN A 27 -12.085 -4.401 5.874 1.00 0.00 O ATOM 384 CB GLN A 27 -10.868 -2.004 6.526 1.00 0.00 C ATOM 385 CG GLN A 27 -12.332 -1.760 6.861 1.00 0.00 C ATOM 386 CD GLN A 27 -12.512 -0.796 8.017 1.00 0.00 C ATOM 387 OE1 GLN A 27 -12.133 -1.092 9.151 1.00 0.00 O ATOM 388 NE2 GLN A 27 -13.092 0.364 7.736 1.00 0.00 N ATOM 0 H GLN A 27 -12.297 -1.827 4.100 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.584 -2.648 4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.438 -2.670 7.274 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.326 -1.060 6.591 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.842 -1.366 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.808 -2.709 7.107 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.390 0.567 6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.239 1.052 8.474 1.00 0.00 H new ATOM 397 N PRO A 28 -10.683 -4.842 4.166 1.00 0.00 N ATOM 398 CA PRO A 28 -11.111 -6.234 4.001 1.00 0.00 C ATOM 399 C PRO A 28 -10.670 -7.117 5.162 1.00 0.00 C ATOM 400 O PRO A 28 -9.738 -6.780 5.892 1.00 0.00 O ATOM 401 CB PRO A 28 -10.418 -6.665 2.706 1.00 0.00 C ATOM 402 CG PRO A 28 -9.226 -5.778 2.599 1.00 0.00 C ATOM 403 CD PRO A 28 -9.633 -4.464 3.204 1.00 0.00 C ATOM 0 HA PRO A 28 -12.197 -6.327 3.971 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -10.128 -7.715 2.743 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.077 -6.547 1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.374 -6.204 3.128 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.925 -5.652 1.559 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.795 -3.972 3.697 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.009 -3.773 2.449 1.00 0.00 H new ATOM 411 N SER A 29 -11.344 -8.251 5.327 1.00 0.00 N ATOM 412 CA SER A 29 -11.023 -9.182 6.403 1.00 0.00 C ATOM 413 C SER A 29 -9.975 -10.194 5.949 1.00 0.00 C ATOM 414 O SER A 29 -9.454 -10.109 4.839 1.00 0.00 O ATOM 415 CB SER A 29 -12.286 -9.911 6.868 1.00 0.00 C ATOM 416 OG SER A 29 -13.042 -10.376 5.764 1.00 0.00 O ATOM 0 H SER A 29 -12.116 -8.547 4.729 1.00 0.00 H new ATOM 0 HA SER A 29 -10.614 -8.611 7.237 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.011 -10.752 7.504 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.895 -9.240 7.473 1.00 0.00 H new ATOM 0 HG SER A 29 -13.843 -10.839 6.088 1.00 0.00 H new ATOM 422 N ALA A 30 -9.672 -11.151 6.820 1.00 0.00 N ATOM 423 CA ALA A 30 -8.689 -12.182 6.510 1.00 0.00 C ATOM 424 C ALA A 30 -9.177 -13.086 5.385 1.00 0.00 C ATOM 425 O ALA A 30 -8.516 -13.221 4.355 1.00 0.00 O ATOM 426 CB ALA A 30 -8.375 -13.003 7.752 1.00 0.00 C ATOM 0 H ALA A 30 -10.093 -11.234 7.745 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.777 -11.689 6.174 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.640 -13.769 7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.973 -12.351 8.527 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.287 -13.478 8.114 1.00 0.00 H new ATOM 432 N GLU A 31 -10.336 -13.704 5.588 1.00 0.00 N ATOM 433 CA GLU A 31 -10.911 -14.597 4.589 1.00 0.00 C ATOM 434 C GLU A 31 -10.696 -14.050 3.181 1.00 0.00 C ATOM 435 O GLU A 31 -10.469 -14.806 2.238 1.00 0.00 O ATOM 436 CB GLU A 31 -12.406 -14.794 4.850 1.00 0.00 C ATOM 437 CG GLU A 31 -12.707 -15.849 5.901 1.00 0.00 C ATOM 438 CD GLU A 31 -12.296 -17.242 5.466 1.00 0.00 C ATOM 439 OE1 GLU A 31 -13.087 -17.903 4.764 1.00 0.00 O ATOM 440 OE2 GLU A 31 -11.179 -17.671 5.828 1.00 0.00 O ATOM 0 H GLU A 31 -10.895 -13.603 6.435 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.406 -15.560 4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.839 -13.845 5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.895 -15.073 3.917 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.189 -15.594 6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.774 -15.842 6.122 1.00 0.00 H new ATOM 447 N GLU A 32 -10.772 -12.728 3.048 1.00 0.00 N ATOM 448 CA GLU A 32 -10.587 -12.079 1.757 1.00 0.00 C ATOM 449 C GLU A 32 -9.109 -11.820 1.483 1.00 0.00 C ATOM 450 O GLU A 32 -8.576 -12.224 0.449 1.00 0.00 O ATOM 451 CB GLU A 32 -11.365 -10.763 1.706 1.00 0.00 C ATOM 452 CG GLU A 32 -12.863 -10.946 1.541 1.00 0.00 C ATOM 453 CD GLU A 32 -13.238 -11.489 0.174 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.766 -10.927 -0.837 1.00 0.00 O ATOM 455 OE2 GLU A 32 -14.001 -12.474 0.117 1.00 0.00 O ATOM 0 H GLU A 32 -10.960 -12.087 3.819 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.969 -12.748 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.175 -10.203 2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.988 -10.160 0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.229 -11.625 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.361 -9.989 1.697 1.00 0.00 H new ATOM 462 N LEU A 33 -8.450 -11.142 2.419 1.00 0.00 N ATOM 463 CA LEU A 33 -7.032 -10.827 2.280 1.00 0.00 C ATOM 464 C LEU A 33 -6.279 -11.985 1.632 1.00 0.00 C ATOM 465 O LEU A 33 -5.467 -11.782 0.730 1.00 0.00 O ATOM 466 CB LEU A 33 -6.425 -10.509 3.647 1.00 0.00 C ATOM 467 CG LEU A 33 -6.674 -9.098 4.181 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.530 -9.066 5.694 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.717 -8.107 3.532 1.00 0.00 C ATOM 0 H LEU A 33 -8.875 -10.801 3.281 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.939 -9.952 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.816 -11.224 4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.348 -10.669 3.590 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.694 -8.809 3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.711 -8.054 6.055 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.254 -9.746 6.143 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.522 -9.375 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.908 -7.108 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.689 -8.394 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.868 -8.109 2.453 1.00 0.00 H new ATOM 481 N SER A 34 -6.555 -13.199 2.099 1.00 0.00 N ATOM 482 CA SER A 34 -5.901 -14.388 1.565 1.00 0.00 C ATOM 483 C SER A 34 -6.074 -14.472 0.051 1.00 0.00 C ATOM 484 O SER A 34 -5.101 -14.604 -0.690 1.00 0.00 O ATOM 485 CB SER A 34 -6.470 -15.646 2.226 1.00 0.00 C ATOM 486 OG SER A 34 -6.131 -16.808 1.486 1.00 0.00 O ATOM 0 H SER A 34 -7.226 -13.385 2.845 1.00 0.00 H new ATOM 0 HA SER A 34 -4.836 -14.318 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.085 -15.733 3.242 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.554 -15.562 2.302 1.00 0.00 H new ATOM 0 HG SER A 34 -6.504 -17.598 1.929 1.00 0.00 H new ATOM 492 N LYS A 35 -7.322 -14.394 -0.400 1.00 0.00 N ATOM 493 CA LYS A 35 -7.626 -14.460 -1.824 1.00 0.00 C ATOM 494 C LYS A 35 -6.817 -13.426 -2.600 1.00 0.00 C ATOM 495 O LYS A 35 -6.058 -13.771 -3.507 1.00 0.00 O ATOM 496 CB LYS A 35 -9.121 -14.234 -2.058 1.00 0.00 C ATOM 497 CG LYS A 35 -9.940 -15.514 -2.040 1.00 0.00 C ATOM 498 CD LYS A 35 -10.384 -15.872 -0.632 1.00 0.00 C ATOM 499 CE LYS A 35 -11.622 -16.755 -0.645 1.00 0.00 C ATOM 500 NZ LYS A 35 -12.270 -16.822 0.694 1.00 0.00 N ATOM 0 H LYS A 35 -8.139 -14.285 0.201 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.355 -15.453 -2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.502 -13.558 -1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.259 -13.738 -3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.815 -15.396 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.349 -16.331 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.575 -16.386 -0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.592 -14.960 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.335 -16.370 -1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.348 -17.760 -0.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.212 -17.794 1.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.783 -16.176 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.268 -16.543 0.611 1.00 0.00 H new ATOM 514 N ILE A 36 -6.984 -12.158 -2.240 1.00 0.00 N ATOM 515 CA ILE A 36 -6.267 -11.075 -2.902 1.00 0.00 C ATOM 516 C ILE A 36 -4.780 -11.394 -3.023 1.00 0.00 C ATOM 517 O ILE A 36 -4.133 -11.020 -4.001 1.00 0.00 O ATOM 518 CB ILE A 36 -6.435 -9.744 -2.146 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.880 -9.254 -2.246 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.476 -8.698 -2.695 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.796 -9.854 -1.201 1.00 0.00 C ATOM 0 H ILE A 36 -7.610 -11.855 -1.493 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.697 -10.974 -3.898 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.199 -9.909 -1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.894 -8.168 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.268 -9.491 -3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.607 -7.763 -2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.450 -9.047 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.683 -8.534 -3.753 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.804 -9.461 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.812 -10.938 -1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.433 -9.595 -0.207 1.00 0.00 H new ATOM 533 N ALA A 37 -4.246 -12.088 -2.023 1.00 0.00 N ATOM 534 CA ALA A 37 -2.837 -12.460 -2.019 1.00 0.00 C ATOM 535 C ALA A 37 -2.552 -13.542 -3.057 1.00 0.00 C ATOM 536 O ALA A 37 -1.542 -13.492 -3.759 1.00 0.00 O ATOM 537 CB ALA A 37 -2.419 -12.931 -0.635 1.00 0.00 C ATOM 0 H ALA A 37 -4.768 -12.404 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.253 -11.578 -2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.364 -13.206 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.577 -12.128 0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.016 -13.797 -0.350 1.00 0.00 H new ATOM 543 N ASP A 38 -3.447 -14.518 -3.147 1.00 0.00 N ATOM 544 CA ASP A 38 -3.293 -15.613 -4.098 1.00 0.00 C ATOM 545 C ASP A 38 -3.235 -15.085 -5.529 1.00 0.00 C ATOM 546 O ASP A 38 -2.744 -15.762 -6.430 1.00 0.00 O ATOM 547 CB ASP A 38 -4.446 -16.608 -3.954 1.00 0.00 C ATOM 548 CG ASP A 38 -4.297 -17.802 -4.877 1.00 0.00 C ATOM 549 OD1 ASP A 38 -4.381 -17.615 -6.109 1.00 0.00 O ATOM 550 OD2 ASP A 38 -4.097 -18.924 -4.367 1.00 0.00 O ATOM 0 H ASP A 38 -4.288 -14.574 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.355 -16.123 -3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.497 -16.954 -2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.388 -16.102 -4.167 1.00 0.00 H new ATOM 555 N SER A 39 -3.742 -13.873 -5.727 1.00 0.00 N ATOM 556 CA SER A 39 -3.754 -13.256 -7.049 1.00 0.00 C ATOM 557 C SER A 39 -2.398 -12.630 -7.367 1.00 0.00 C ATOM 558 O SER A 39 -1.910 -12.720 -8.494 1.00 0.00 O ATOM 559 CB SER A 39 -4.850 -12.192 -7.129 1.00 0.00 C ATOM 560 OG SER A 39 -6.137 -12.781 -7.054 1.00 0.00 O ATOM 0 H SER A 39 -4.150 -13.298 -4.990 1.00 0.00 H new ATOM 0 HA SER A 39 -3.959 -14.034 -7.785 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.726 -11.476 -6.317 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.755 -11.636 -8.062 1.00 0.00 H new ATOM 0 HG SER A 39 -6.812 -12.079 -6.945 1.00 0.00 H new ATOM 566 N VAL A 40 -1.796 -11.996 -6.366 1.00 0.00 N ATOM 567 CA VAL A 40 -0.497 -11.357 -6.537 1.00 0.00 C ATOM 568 C VAL A 40 0.637 -12.306 -6.166 1.00 0.00 C ATOM 569 O VAL A 40 1.779 -11.885 -5.993 1.00 0.00 O ATOM 570 CB VAL A 40 -0.384 -10.079 -5.683 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.230 -8.963 -6.278 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.792 -10.362 -4.246 1.00 0.00 C ATOM 0 H VAL A 40 -2.187 -11.911 -5.428 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.412 -11.090 -7.590 1.00 0.00 H new ATOM 0 HB VAL A 40 0.656 -9.752 -5.683 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.138 -8.069 -5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.885 -8.744 -7.289 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.274 -9.275 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.706 -9.449 -3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.824 -10.713 -4.223 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.139 -11.127 -3.826 1.00 0.00 H new ATOM 582 N ASN A 41 0.311 -13.589 -6.045 1.00 0.00 N ATOM 583 CA ASN A 41 1.303 -14.600 -5.694 1.00 0.00 C ATOM 584 C ASN A 41 2.002 -14.242 -4.386 1.00 0.00 C ATOM 585 O ASN A 41 3.156 -14.612 -4.166 1.00 0.00 O ATOM 586 CB ASN A 41 2.334 -14.743 -6.815 1.00 0.00 C ATOM 587 CG ASN A 41 2.946 -16.128 -6.863 1.00 0.00 C ATOM 588 OD1 ASN A 41 2.700 -16.846 -7.953 1.00 0.00 O flip ATOM 589 ND2 ASN A 41 3.633 -16.550 -5.932 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.631 -13.953 -6.185 1.00 0.00 H new ATOM 0 HA ASN A 41 0.787 -15.551 -5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.859 -14.525 -7.772 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.123 -14.004 -6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.797 -15.965 -5.113 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.038 -17.485 -5.980 1.00 0.00 H new ATOM 596 N LEU A 42 1.296 -13.523 -3.521 1.00 0.00 N ATOM 597 CA LEU A 42 1.849 -13.117 -2.233 1.00 0.00 C ATOM 598 C LEU A 42 1.069 -13.744 -1.083 1.00 0.00 C ATOM 599 O LEU A 42 -0.101 -14.109 -1.220 1.00 0.00 O ATOM 600 CB LEU A 42 1.830 -11.592 -2.106 1.00 0.00 C ATOM 601 CG LEU A 42 2.899 -10.840 -2.898 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.629 -9.343 -2.871 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.284 -11.144 -2.347 1.00 0.00 C ATOM 0 H LEU A 42 0.340 -13.209 -3.687 1.00 0.00 H new ATOM 0 HA LEU A 42 2.880 -13.467 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.851 -11.233 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.938 -11.334 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 42 2.860 -11.177 -3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.400 -8.824 -3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.654 -9.141 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.639 -8.990 -1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.032 -10.600 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.336 -10.836 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.478 -12.214 -2.420 1.00 0.00 H new ATOM 615 N PRO A 43 1.726 -13.872 0.079 1.00 0.00 N ATOM 616 CA PRO A 43 1.111 -14.453 1.278 1.00 0.00 C ATOM 617 C PRO A 43 0.035 -13.550 1.872 1.00 0.00 C ATOM 618 O PRO A 43 -0.166 -12.424 1.416 1.00 0.00 O ATOM 619 CB PRO A 43 2.288 -14.593 2.246 1.00 0.00 C ATOM 620 CG PRO A 43 3.267 -13.559 1.807 1.00 0.00 C ATOM 621 CD PRO A 43 3.119 -13.459 0.313 1.00 0.00 C ATOM 0 HA PRO A 43 0.604 -15.394 1.063 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.974 -14.428 3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.721 -15.592 2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.063 -12.601 2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.283 -13.842 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.302 -12.445 -0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.823 -14.110 -0.205 1.00 0.00 H new ATOM 629 N LEU A 44 -0.652 -14.051 2.892 1.00 0.00 N ATOM 630 CA LEU A 44 -1.708 -13.289 3.551 1.00 0.00 C ATOM 631 C LEU A 44 -1.118 -12.246 4.494 1.00 0.00 C ATOM 632 O LEU A 44 -1.765 -11.248 4.814 1.00 0.00 O ATOM 633 CB LEU A 44 -2.635 -14.228 4.325 1.00 0.00 C ATOM 634 CG LEU A 44 -3.367 -13.615 5.519 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.417 -12.622 5.049 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.003 -14.705 6.371 1.00 0.00 C ATOM 0 H LEU A 44 -0.497 -14.981 3.281 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.284 -12.773 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.378 -14.624 3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.047 -15.075 4.680 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.641 -13.081 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.928 -12.196 5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.936 -11.825 4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.142 -13.132 4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.520 -14.251 7.216 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.717 -15.267 5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.228 -15.378 6.738 1.00 0.00 H new ATOM 648 N ASP A 45 0.112 -12.484 4.937 1.00 0.00 N ATOM 649 CA ASP A 45 0.790 -11.563 5.842 1.00 0.00 C ATOM 650 C ASP A 45 1.256 -10.315 5.099 1.00 0.00 C ATOM 651 O ASP A 45 0.954 -9.192 5.500 1.00 0.00 O ATOM 652 CB ASP A 45 1.982 -12.253 6.505 1.00 0.00 C ATOM 653 CG ASP A 45 1.606 -12.940 7.804 1.00 0.00 C ATOM 654 OD1 ASP A 45 1.625 -12.270 8.858 1.00 0.00 O ATOM 655 OD2 ASP A 45 1.291 -14.147 7.765 1.00 0.00 O ATOM 0 H ASP A 45 0.660 -13.307 4.684 1.00 0.00 H new ATOM 0 HA ASP A 45 0.081 -11.260 6.612 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.401 -12.987 5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.762 -11.517 6.699 1.00 0.00 H new ATOM 660 N VAL A 46 1.996 -10.522 4.014 1.00 0.00 N ATOM 661 CA VAL A 46 2.505 -9.414 3.213 1.00 0.00 C ATOM 662 C VAL A 46 1.399 -8.416 2.889 1.00 0.00 C ATOM 663 O VAL A 46 1.533 -7.218 3.142 1.00 0.00 O ATOM 664 CB VAL A 46 3.134 -9.913 1.899 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.324 -8.759 0.926 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.456 -10.613 2.174 1.00 0.00 C ATOM 0 H VAL A 46 2.256 -11.446 3.669 1.00 0.00 H new ATOM 0 HA VAL A 46 3.272 -8.920 3.809 1.00 0.00 H new ATOM 0 HB VAL A 46 2.456 -10.634 1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.770 -9.131 0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.357 -8.306 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.981 -8.012 1.371 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.887 -10.959 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.144 -9.916 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.286 -11.466 2.831 1.00 0.00 H new ATOM 676 N VAL A 47 0.304 -8.918 2.328 1.00 0.00 N ATOM 677 CA VAL A 47 -0.828 -8.073 1.969 1.00 0.00 C ATOM 678 C VAL A 47 -1.387 -7.354 3.193 1.00 0.00 C ATOM 679 O VAL A 47 -1.717 -6.169 3.135 1.00 0.00 O ATOM 680 CB VAL A 47 -1.954 -8.889 1.308 1.00 0.00 C ATOM 681 CG1 VAL A 47 -3.078 -7.976 0.846 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.407 -9.705 0.146 1.00 0.00 C ATOM 0 H VAL A 47 0.177 -9.907 2.112 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.458 -7.337 1.255 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.361 -9.578 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.864 -8.572 0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.487 -7.441 1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.690 -7.260 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.216 -10.276 -0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.972 -9.035 -0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.641 -10.389 0.511 1.00 0.00 H new ATOM 692 N LYS A 48 -1.491 -8.081 4.302 1.00 0.00 N ATOM 693 CA LYS A 48 -2.008 -7.516 5.541 1.00 0.00 C ATOM 694 C LYS A 48 -1.255 -6.243 5.915 1.00 0.00 C ATOM 695 O LYS A 48 -1.858 -5.188 6.117 1.00 0.00 O ATOM 696 CB LYS A 48 -1.901 -8.536 6.676 1.00 0.00 C ATOM 697 CG LYS A 48 -3.117 -9.438 6.800 1.00 0.00 C ATOM 698 CD LYS A 48 -2.909 -10.512 7.854 1.00 0.00 C ATOM 699 CE LYS A 48 -4.234 -11.064 8.357 1.00 0.00 C ATOM 700 NZ LYS A 48 -4.781 -10.255 9.481 1.00 0.00 N ATOM 0 H LYS A 48 -1.223 -9.063 4.366 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.057 -7.264 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.016 -9.153 6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.755 -8.006 7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.991 -8.839 7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.323 -9.906 5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.311 -11.322 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.345 -10.098 8.690 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.954 -11.082 7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.097 -12.095 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.684 -10.664 9.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.106 -10.258 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.936 -9.277 9.162 1.00 0.00 H new ATOM 714 N LYS A 49 0.066 -6.348 6.004 1.00 0.00 N ATOM 715 CA LYS A 49 0.904 -5.205 6.350 1.00 0.00 C ATOM 716 C LYS A 49 0.523 -3.981 5.524 1.00 0.00 C ATOM 717 O LYS A 49 0.088 -2.965 6.066 1.00 0.00 O ATOM 718 CB LYS A 49 2.381 -5.543 6.129 1.00 0.00 C ATOM 719 CG LYS A 49 3.056 -6.142 7.351 1.00 0.00 C ATOM 720 CD LYS A 49 2.695 -7.607 7.526 1.00 0.00 C ATOM 721 CE LYS A 49 1.444 -7.777 8.375 1.00 0.00 C ATOM 722 NZ LYS A 49 1.418 -9.094 9.066 1.00 0.00 N ATOM 0 H LYS A 49 0.581 -7.214 5.841 1.00 0.00 H new ATOM 0 HA LYS A 49 0.744 -4.975 7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.465 -6.243 5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.913 -4.637 5.837 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.137 -6.042 7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.761 -5.585 8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.537 -8.063 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.527 -8.134 7.993 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.396 -6.978 9.115 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.561 -7.681 7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.550 -9.171 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.438 -9.857 8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.247 -9.176 9.688 1.00 0.00 H new ATOM 736 N TRP A 50 0.687 -4.085 4.210 1.00 0.00 N ATOM 737 CA TRP A 50 0.359 -2.987 3.309 1.00 0.00 C ATOM 738 C TRP A 50 -0.889 -2.249 3.782 1.00 0.00 C ATOM 739 O TRP A 50 -0.857 -1.039 4.012 1.00 0.00 O ATOM 740 CB TRP A 50 0.148 -3.510 1.887 1.00 0.00 C ATOM 741 CG TRP A 50 -0.157 -2.429 0.895 1.00 0.00 C ATOM 742 CD1 TRP A 50 0.731 -1.795 0.075 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.439 -1.857 0.619 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.079 -0.861 -0.693 1.00 0.00 N ATOM 745 CE2 TRP A 50 -1.254 -0.880 -0.378 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.727 -2.076 1.116 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -2.308 -0.125 -0.886 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.772 -1.324 0.612 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.558 -0.360 -0.380 1.00 0.00 C ATOM 0 H TRP A 50 1.045 -4.919 3.745 1.00 0.00 H new ATOM 0 HA TRP A 50 1.195 -2.288 3.311 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.043 -4.044 1.568 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.669 -4.231 1.890 1.00 0.00 H new ATOM 0 HD1 TRP A 50 1.791 -1.998 0.036 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.516 -0.252 -1.385 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.903 -2.819 1.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -2.145 0.619 -1.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.771 -1.483 0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.396 0.210 -0.754 1.00 0.00 H new ATOM 760 N PHE A 51 -1.986 -2.984 3.926 1.00 0.00 N ATOM 761 CA PHE A 51 -3.246 -2.398 4.372 1.00 0.00 C ATOM 762 C PHE A 51 -3.053 -1.614 5.666 1.00 0.00 C ATOM 763 O PHE A 51 -3.460 -0.457 5.767 1.00 0.00 O ATOM 764 CB PHE A 51 -4.296 -3.491 4.576 1.00 0.00 C ATOM 765 CG PHE A 51 -4.963 -3.930 3.303 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.760 -3.054 2.587 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.788 -5.220 2.825 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.373 -3.455 1.414 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.400 -5.625 1.653 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.194 -4.742 0.947 1.00 0.00 C ATOM 0 H PHE A 51 -2.029 -3.986 3.741 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.592 -1.711 3.600 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.823 -4.354 5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.056 -3.128 5.268 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.905 -2.047 2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -4.168 -5.914 3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.992 -2.762 0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -5.257 -6.632 1.289 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.673 -5.058 0.032 1.00 0.00 H new ATOM 780 N GLU A 52 -2.429 -2.252 6.651 1.00 0.00 N ATOM 781 CA GLU A 52 -2.184 -1.613 7.939 1.00 0.00 C ATOM 782 C GLU A 52 -1.396 -0.318 7.763 1.00 0.00 C ATOM 783 O GLU A 52 -1.607 0.655 8.488 1.00 0.00 O ATOM 784 CB GLU A 52 -1.423 -2.563 8.867 1.00 0.00 C ATOM 785 CG GLU A 52 -2.180 -3.842 9.182 1.00 0.00 C ATOM 786 CD GLU A 52 -1.318 -4.872 9.883 1.00 0.00 C ATOM 787 OE1 GLU A 52 -0.528 -4.481 10.768 1.00 0.00 O ATOM 788 OE2 GLU A 52 -1.434 -6.071 9.550 1.00 0.00 O ATOM 0 H GLU A 52 -2.084 -3.210 6.582 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.149 -1.373 8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.469 -2.820 8.407 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.199 -2.045 9.799 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.040 -3.606 9.809 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.568 -4.268 8.256 1.00 0.00 H new ATOM 795 N LYS A 53 -0.487 -0.312 6.794 1.00 0.00 N ATOM 796 CA LYS A 53 0.333 0.862 6.521 1.00 0.00 C ATOM 797 C LYS A 53 -0.493 1.960 5.859 1.00 0.00 C ATOM 798 O LYS A 53 -0.540 3.089 6.343 1.00 0.00 O ATOM 799 CB LYS A 53 1.514 0.487 5.623 1.00 0.00 C ATOM 800 CG LYS A 53 2.689 -0.109 6.379 1.00 0.00 C ATOM 801 CD LYS A 53 2.486 -1.591 6.649 1.00 0.00 C ATOM 802 CE LYS A 53 3.781 -2.261 7.082 1.00 0.00 C ATOM 803 NZ LYS A 53 4.312 -1.678 8.346 1.00 0.00 N ATOM 0 H LYS A 53 -0.300 -1.108 6.184 1.00 0.00 H new ATOM 0 HA LYS A 53 0.712 1.239 7.471 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.176 -0.227 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.850 1.376 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.603 0.035 5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.820 0.419 7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.731 -1.721 7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.106 -2.077 5.750 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.609 -3.329 7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.526 -2.156 6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.157 -2.206 8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.564 -0.681 8.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.586 -1.740 9.088 1.00 0.00 H new ATOM 817 N MET A 54 -1.144 1.620 4.751 1.00 0.00 N ATOM 818 CA MET A 54 -1.969 2.576 4.025 1.00 0.00 C ATOM 819 C MET A 54 -3.062 3.143 4.926 1.00 0.00 C ATOM 820 O MET A 54 -3.192 4.359 5.068 1.00 0.00 O ATOM 821 CB MET A 54 -2.598 1.913 2.798 1.00 0.00 C ATOM 822 CG MET A 54 -3.533 2.828 2.025 1.00 0.00 C ATOM 823 SD MET A 54 -2.647 4.063 1.053 1.00 0.00 S ATOM 824 CE MET A 54 -2.035 3.055 -0.296 1.00 0.00 C ATOM 0 H MET A 54 -1.115 0.688 4.337 1.00 0.00 H new ATOM 0 HA MET A 54 -1.329 3.395 3.698 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.805 1.572 2.133 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.150 1.028 3.116 1.00 0.00 H new ATOM 0 HG2 MET A 54 -4.157 2.228 1.362 1.00 0.00 H new ATOM 0 HG3 MET A 54 -4.202 3.332 2.723 1.00 0.00 H new ATOM 0 HE1 MET A 54 -1.588 3.696 -1.056 1.00 0.00 H new ATOM 0 HE2 MET A 54 -1.284 2.360 0.080 1.00 0.00 H new ATOM 0 HE3 MET A 54 -2.860 2.494 -0.735 1.00 0.00 H new ATOM 834 N GLN A 55 -3.845 2.256 5.532 1.00 0.00 N ATOM 835 CA GLN A 55 -4.927 2.670 6.418 1.00 0.00 C ATOM 836 C GLN A 55 -4.402 3.566 7.534 1.00 0.00 C ATOM 837 O GLN A 55 -5.122 4.426 8.042 1.00 0.00 O ATOM 838 CB GLN A 55 -5.623 1.446 7.014 1.00 0.00 C ATOM 839 CG GLN A 55 -6.631 0.803 6.076 1.00 0.00 C ATOM 840 CD GLN A 55 -6.882 -0.657 6.401 1.00 0.00 C ATOM 841 OE1 GLN A 55 -6.930 -1.046 7.569 1.00 0.00 O ATOM 842 NE2 GLN A 55 -7.042 -1.475 5.369 1.00 0.00 N ATOM 0 H GLN A 55 -3.750 1.246 5.426 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.648 3.238 5.830 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.870 0.707 7.286 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.130 1.738 7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.572 1.350 6.130 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.272 0.886 5.050 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.995 -1.111 4.417 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.212 -2.468 5.527 1.00 0.00 H new ATOM 851 N ALA A 56 -3.145 3.359 7.911 1.00 0.00 N ATOM 852 CA ALA A 56 -2.524 4.151 8.966 1.00 0.00 C ATOM 853 C ALA A 56 -2.025 5.488 8.429 1.00 0.00 C ATOM 854 O ALA A 56 -1.953 6.475 9.162 1.00 0.00 O ATOM 855 CB ALA A 56 -1.379 3.375 9.602 1.00 0.00 C ATOM 0 H ALA A 56 -2.537 2.650 7.502 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.279 4.354 9.726 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.924 3.977 10.388 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.761 2.448 10.030 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.631 3.143 8.844 1.00 0.00 H new ATOM 861 N GLY A 57 -1.681 5.514 7.145 1.00 0.00 N ATOM 862 CA GLY A 57 -1.193 6.736 6.533 1.00 0.00 C ATOM 863 C GLY A 57 0.308 6.721 6.326 1.00 0.00 C ATOM 864 O GLY A 57 0.934 7.774 6.201 1.00 0.00 O ATOM 0 H GLY A 57 -1.732 4.711 6.518 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.688 6.880 5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.462 7.586 7.161 1.00 0.00 H new ATOM 868 N GLN A 58 0.888 5.525 6.291 1.00 0.00 N ATOM 869 CA GLN A 58 2.326 5.378 6.100 1.00 0.00 C ATOM 870 C GLN A 58 2.691 5.464 4.623 1.00 0.00 C ATOM 871 O GLN A 58 3.591 6.211 4.237 1.00 0.00 O ATOM 872 CB GLN A 58 2.805 4.047 6.681 1.00 0.00 C ATOM 873 CG GLN A 58 3.211 4.132 8.143 1.00 0.00 C ATOM 874 CD GLN A 58 3.528 2.774 8.739 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.613 2.228 8.532 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.580 2.220 9.488 1.00 0.00 N ATOM 0 H GLN A 58 0.384 4.644 6.392 1.00 0.00 H new ATOM 0 HA GLN A 58 2.822 6.194 6.625 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.011 3.307 6.575 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.653 3.690 6.097 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.083 4.779 8.237 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.407 4.596 8.713 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.696 2.707 9.634 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.737 1.308 9.917 1.00 0.00 H new ATOM 885 N ILE A 59 1.986 4.695 3.798 1.00 0.00 N ATOM 886 CA ILE A 59 2.236 4.684 2.362 1.00 0.00 C ATOM 887 C ILE A 59 1.953 6.050 1.745 1.00 0.00 C ATOM 888 O ILE A 59 0.812 6.368 1.413 1.00 0.00 O ATOM 889 CB ILE A 59 1.377 3.624 1.650 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.653 2.236 2.232 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.648 3.641 0.152 1.00 0.00 C ATOM 892 CD1 ILE A 59 0.617 1.203 1.849 1.00 0.00 C ATOM 0 H ILE A 59 1.237 4.072 4.100 1.00 0.00 H new ATOM 0 HA ILE A 59 3.289 4.437 2.226 1.00 0.00 H new ATOM 0 HB ILE A 59 0.326 3.862 1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.633 1.898 1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.697 2.309 3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.033 2.886 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.404 4.624 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.701 3.425 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.877 0.244 2.297 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.362 1.518 2.210 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.588 1.101 0.764 1.00 0.00 H new