USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 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 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -102:sc= 1.24 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 32 SER OG : rot -52:sc= 1.31 USER MOD Single : A 37 THR OG1 : rot -140:sc= -0.715 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -31:sc= 0.947 USER MOD Single : A 46 GLN : amide:sc= -7.71! C(o=-7.7!,f=-13!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -80:sc= 0.612 USER MOD Single : A 57 ASN :FLIP amide:sc= -0.828 F(o=-2!,f=-0.83) USER MOD Single : A 74 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-3.7!) USER MOD Single : A 82 ASN :FLIP amide:sc= -0.0337 F(o=-1.1,f=-0.034) USER MOD Single : A 85 TYR OH : rot -22:sc= 1.34 USER MOD Single : A 88 ASN : amide:sc= -0.013 K(o=-0.013,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 194 N GLU A 15 2.921 -34.453 -10.028 1.00 31.55 N ATOM 195 CA GLU A 15 2.350 -35.777 -9.807 1.00 51.02 C ATOM 196 C GLU A 15 1.709 -35.870 -8.425 1.00 65.03 C ATOM 197 O GLU A 15 1.559 -34.865 -7.730 1.00 74.11 O ATOM 198 CB GLU A 15 3.428 -36.853 -9.955 1.00 53.14 C ATOM 199 CG GLU A 15 3.088 -37.917 -10.986 1.00 2.23 C ATOM 200 CD GLU A 15 3.094 -37.379 -12.403 1.00 42.15 C ATOM 201 OE1 GLU A 15 3.859 -37.910 -13.236 1.00 21.24 O ATOM 202 OE2 GLU A 15 2.335 -36.427 -12.681 1.00 31.32 O ATOM 0 HA GLU A 15 1.577 -35.941 -10.558 1.00 51.02 H new ATOM 0 HB2 GLU A 15 4.369 -36.377 -10.233 1.00 53.14 H new ATOM 0 HB3 GLU A 15 3.586 -37.332 -8.989 1.00 53.14 H new ATOM 0 HG2 GLU A 15 3.805 -38.735 -10.909 1.00 2.23 H new ATOM 0 HG3 GLU A 15 2.105 -38.333 -10.763 1.00 2.23 H new ATOM 209 N TYR A 16 1.334 -37.083 -8.034 1.00 43.23 N ATOM 210 CA TYR A 16 0.707 -37.308 -6.737 1.00 43.23 C ATOM 211 C TYR A 16 1.372 -38.469 -6.005 1.00 20.40 C ATOM 212 O TYR A 16 2.319 -39.074 -6.508 1.00 64.02 O ATOM 213 CB TYR A 16 -0.786 -37.588 -6.911 1.00 54.22 C ATOM 214 CG TYR A 16 -1.102 -38.476 -8.093 1.00 73.31 C ATOM 215 CD1 TYR A 16 -1.575 -37.939 -9.284 1.00 54.11 C ATOM 216 CD2 TYR A 16 -0.929 -39.853 -8.019 1.00 1.31 C ATOM 217 CE1 TYR A 16 -1.866 -38.747 -10.366 1.00 52.35 C ATOM 218 CE2 TYR A 16 -1.216 -40.668 -9.097 1.00 5.14 C ATOM 219 CZ TYR A 16 -1.684 -40.110 -10.268 1.00 71.40 C ATOM 220 OH TYR A 16 -1.972 -40.919 -11.343 1.00 72.24 O ATOM 0 H TYR A 16 1.453 -37.925 -8.597 1.00 43.23 H new ATOM 0 HA TYR A 16 0.833 -36.405 -6.139 1.00 43.23 H new ATOM 0 HB2 TYR A 16 -1.167 -38.056 -6.003 1.00 54.22 H new ATOM 0 HB3 TYR A 16 -1.313 -36.641 -7.027 1.00 54.22 H new ATOM 0 HD1 TYR A 16 -1.718 -36.872 -9.365 1.00 54.11 H new ATOM 0 HD2 TYR A 16 -0.564 -40.294 -7.103 1.00 1.31 H new ATOM 0 HE1 TYR A 16 -2.234 -38.313 -11.284 1.00 52.35 H new ATOM 0 HE2 TYR A 16 -1.075 -41.736 -9.023 1.00 5.14 H new ATOM 0 HH TYR A 16 -1.788 -41.853 -11.109 1.00 72.24 H new ATOM 230 N ILE A 17 0.868 -38.776 -4.814 1.00 51.34 N ATOM 231 CA ILE A 17 1.411 -39.865 -4.013 1.00 33.41 C ATOM 232 C ILE A 17 0.330 -40.884 -3.666 1.00 61.03 C ATOM 233 O ILE A 17 -0.731 -40.528 -3.154 1.00 31.24 O ATOM 234 CB ILE A 17 2.046 -39.344 -2.710 1.00 73.13 C ATOM 235 CG1 ILE A 17 2.289 -40.500 -1.737 1.00 53.25 C ATOM 236 CG2 ILE A 17 1.156 -38.287 -2.074 1.00 1.24 C ATOM 237 CD1 ILE A 17 3.021 -40.087 -0.480 1.00 63.30 C ATOM 0 H ILE A 17 0.084 -38.285 -4.383 1.00 51.34 H new ATOM 0 HA ILE A 17 2.181 -40.346 -4.616 1.00 33.41 H new ATOM 0 HB ILE A 17 3.007 -38.887 -2.948 1.00 73.13 H new ATOM 0 HG12 ILE A 17 1.331 -40.940 -1.462 1.00 53.25 H new ATOM 0 HG13 ILE A 17 2.863 -41.276 -2.244 1.00 53.25 H new ATOM 0 HG21 ILE A 17 1.618 -37.928 -1.154 1.00 1.24 H new ATOM 0 HG22 ILE A 17 1.029 -37.454 -2.765 1.00 1.24 H new ATOM 0 HG23 ILE A 17 0.182 -38.720 -1.846 1.00 1.24 H new ATOM 0 HD11 ILE A 17 3.159 -40.956 0.163 1.00 63.30 H new ATOM 0 HD12 ILE A 17 3.994 -39.674 -0.745 1.00 63.30 H new ATOM 0 HD13 ILE A 17 2.439 -39.333 0.049 1.00 63.30 H new ATOM 249 N ARG A 18 0.608 -42.153 -3.948 1.00 43.30 N ATOM 250 CA ARG A 18 -0.340 -43.224 -3.666 1.00 3.45 C ATOM 251 C ARG A 18 0.257 -44.235 -2.691 1.00 40.11 C ATOM 252 O ARG A 18 1.112 -45.040 -3.061 1.00 40.41 O ATOM 253 CB ARG A 18 -0.748 -43.927 -4.961 1.00 62.31 C ATOM 254 CG ARG A 18 -2.072 -43.441 -5.528 1.00 3.35 C ATOM 255 CD ARG A 18 -2.839 -44.569 -6.199 1.00 21.24 C ATOM 256 NE ARG A 18 -2.719 -44.523 -7.653 1.00 63.44 N ATOM 257 CZ ARG A 18 -3.420 -45.298 -8.474 1.00 14.44 C ATOM 258 NH1 ARG A 18 -4.288 -46.173 -7.984 1.00 51.42 N ATOM 259 NH2 ARG A 18 -3.255 -45.197 -9.786 1.00 71.23 N ATOM 0 H ARG A 18 1.482 -42.464 -4.372 1.00 43.30 H new ATOM 0 HA ARG A 18 -1.224 -42.781 -3.208 1.00 3.45 H new ATOM 0 HB2 ARG A 18 0.033 -43.778 -5.707 1.00 62.31 H new ATOM 0 HB3 ARG A 18 -0.813 -44.999 -4.777 1.00 62.31 H new ATOM 0 HG2 ARG A 18 -2.677 -43.014 -4.728 1.00 3.35 H new ATOM 0 HG3 ARG A 18 -1.890 -42.644 -6.249 1.00 3.35 H new ATOM 0 HD2 ARG A 18 -2.467 -45.527 -5.835 1.00 21.24 H new ATOM 0 HD3 ARG A 18 -3.891 -44.508 -5.920 1.00 21.24 H new ATOM 0 HE ARG A 18 -2.061 -43.859 -8.061 1.00 63.44 H new ATOM 0 HH11 ARG A 18 -4.418 -46.252 -6.975 1.00 51.42 H new ATOM 0 HH12 ARG A 18 -4.825 -46.767 -8.616 1.00 51.42 H new ATOM 0 HH21 ARG A 18 -2.589 -44.524 -10.166 1.00 71.23 H new ATOM 0 HH22 ARG A 18 -3.794 -45.792 -10.415 1.00 71.23 H new ATOM 273 N VAL A 19 -0.199 -44.187 -1.443 1.00 75.45 N ATOM 274 CA VAL A 19 0.288 -45.099 -0.416 1.00 24.23 C ATOM 275 C VAL A 19 -0.797 -45.401 0.611 1.00 33.40 C ATOM 276 O VAL A 19 -1.678 -44.578 0.862 1.00 40.24 O ATOM 277 CB VAL A 19 1.519 -44.521 0.309 1.00 35.51 C ATOM 278 CG1 VAL A 19 2.749 -44.602 -0.581 1.00 4.31 C ATOM 279 CG2 VAL A 19 1.256 -43.087 0.742 1.00 2.02 C ATOM 0 H VAL A 19 -0.905 -43.526 -1.119 1.00 75.45 H new ATOM 0 HA VAL A 19 0.572 -46.022 -0.921 1.00 24.23 H new ATOM 0 HB VAL A 19 1.707 -45.117 1.202 1.00 35.51 H new ATOM 0 HG11 VAL A 19 3.608 -44.189 -0.052 1.00 4.31 H new ATOM 0 HG12 VAL A 19 2.946 -45.643 -0.836 1.00 4.31 H new ATOM 0 HG13 VAL A 19 2.576 -44.031 -1.493 1.00 4.31 H new ATOM 0 HG21 VAL A 19 2.135 -42.694 1.252 1.00 2.02 H new ATOM 0 HG22 VAL A 19 1.042 -42.476 -0.135 1.00 2.02 H new ATOM 0 HG23 VAL A 19 0.402 -43.062 1.419 1.00 2.02 H new ATOM 289 N THR A 20 -0.729 -46.589 1.204 1.00 21.25 N ATOM 290 CA THR A 20 -1.706 -47.001 2.204 1.00 30.51 C ATOM 291 C THR A 20 -1.032 -47.318 3.534 1.00 22.21 C ATOM 292 O THR A 20 0.092 -47.818 3.567 1.00 43.45 O ATOM 293 CB THR A 20 -2.500 -48.236 1.737 1.00 14.15 C ATOM 294 OG1 THR A 20 -3.139 -48.859 2.857 1.00 33.31 O ATOM 295 CG2 THR A 20 -1.588 -49.237 1.046 1.00 64.21 C ATOM 0 H THR A 20 -0.007 -47.283 1.009 1.00 21.25 H new ATOM 0 HA THR A 20 -2.393 -46.165 2.338 1.00 30.51 H new ATOM 0 HB THR A 20 -3.256 -47.906 1.024 1.00 14.15 H new ATOM 0 HG1 THR A 20 -2.627 -49.649 3.128 1.00 33.31 H new ATOM 0 HG21 THR A 20 -2.172 -50.100 0.725 1.00 64.21 H new ATOM 0 HG22 THR A 20 -1.126 -48.769 0.177 1.00 64.21 H new ATOM 0 HG23 THR A 20 -0.812 -49.561 1.739 1.00 64.21 H new ATOM 303 N GLU A 21 -1.726 -47.025 4.629 1.00 13.11 N ATOM 304 CA GLU A 21 -1.193 -47.279 5.962 1.00 23.11 C ATOM 305 C GLU A 21 -1.202 -48.772 6.276 1.00 31.43 C ATOM 306 O GLU A 21 -0.195 -49.333 6.710 1.00 14.44 O ATOM 307 CB GLU A 21 -2.005 -46.520 7.014 1.00 62.41 C ATOM 308 CG GLU A 21 -1.272 -46.335 8.332 1.00 63.41 C ATOM 309 CD GLU A 21 -1.988 -46.993 9.495 1.00 14.13 C ATOM 310 OE1 GLU A 21 -2.555 -46.260 10.333 1.00 4.21 O ATOM 311 OE2 GLU A 21 -1.983 -48.239 9.568 1.00 21.44 O ATOM 0 H GLU A 21 -2.658 -46.612 4.619 1.00 13.11 H new ATOM 0 HA GLU A 21 -0.162 -46.926 5.986 1.00 23.11 H new ATOM 0 HB2 GLU A 21 -2.273 -45.541 6.617 1.00 62.41 H new ATOM 0 HB3 GLU A 21 -2.936 -47.056 7.198 1.00 62.41 H new ATOM 0 HG2 GLU A 21 -0.268 -46.750 8.246 1.00 63.41 H new ATOM 0 HG3 GLU A 21 -1.160 -45.270 8.535 1.00 63.41 H new ATOM 318 N ASP A 22 -2.346 -49.410 6.054 1.00 20.32 N ATOM 319 CA ASP A 22 -2.488 -50.839 6.313 1.00 44.54 C ATOM 320 C ASP A 22 -2.396 -51.637 5.016 1.00 32.10 C ATOM 321 O ASP A 22 -2.843 -51.182 3.964 1.00 64.14 O ATOM 322 CB ASP A 22 -3.820 -51.123 7.008 1.00 4.05 C ATOM 323 CG ASP A 22 -3.636 -51.613 8.431 1.00 34.42 C ATOM 324 OD1 ASP A 22 -3.912 -50.835 9.368 1.00 55.41 O ATOM 325 OD2 ASP A 22 -3.218 -52.776 8.608 1.00 22.32 O ATOM 0 H ASP A 22 -3.189 -48.961 5.695 1.00 20.32 H new ATOM 0 HA ASP A 22 -1.673 -51.148 6.968 1.00 44.54 H new ATOM 0 HB2 ASP A 22 -4.424 -50.216 7.014 1.00 4.05 H new ATOM 0 HB3 ASP A 22 -4.372 -51.870 6.438 1.00 4.05 H new ATOM 330 N GLU A 23 -1.814 -52.829 5.101 1.00 63.12 N ATOM 331 CA GLU A 23 -1.662 -53.689 3.933 1.00 34.32 C ATOM 332 C GLU A 23 -3.024 -54.121 3.395 1.00 44.50 C ATOM 333 O GLU A 23 -3.207 -54.268 2.187 1.00 0.15 O ATOM 334 CB GLU A 23 -0.827 -54.922 4.285 1.00 31.12 C ATOM 335 CG GLU A 23 -1.454 -55.795 5.359 1.00 24.42 C ATOM 336 CD GLU A 23 -0.437 -56.306 6.362 1.00 14.34 C ATOM 337 OE1 GLU A 23 -0.252 -57.538 6.444 1.00 72.25 O ATOM 338 OE2 GLU A 23 0.172 -55.474 7.066 1.00 10.50 O ATOM 0 H GLU A 23 -1.440 -53.221 5.965 1.00 63.12 H new ATOM 0 HA GLU A 23 -1.148 -53.120 3.159 1.00 34.32 H new ATOM 0 HB2 GLU A 23 -0.678 -55.519 3.385 1.00 31.12 H new ATOM 0 HB3 GLU A 23 0.159 -54.599 4.620 1.00 31.12 H new ATOM 0 HG2 GLU A 23 -2.221 -55.225 5.883 1.00 24.42 H new ATOM 0 HG3 GLU A 23 -1.952 -56.643 4.888 1.00 24.42 H new ATOM 345 N ASN A 24 -3.975 -54.322 4.301 1.00 0.31 N ATOM 346 CA ASN A 24 -5.319 -54.737 3.918 1.00 35.23 C ATOM 347 C ASN A 24 -6.093 -53.576 3.302 1.00 50.41 C ATOM 348 O ASN A 24 -6.989 -53.778 2.482 1.00 21.52 O ATOM 349 CB ASN A 24 -6.074 -55.279 5.134 1.00 1.22 C ATOM 350 CG ASN A 24 -7.382 -55.945 4.753 1.00 21.14 C ATOM 351 OD1 ASN A 24 -7.400 -56.913 3.992 1.00 1.42 O ATOM 352 ND2 ASN A 24 -8.485 -55.429 5.283 1.00 41.44 N ATOM 0 H ASN A 24 -3.840 -54.204 5.305 1.00 0.31 H new ATOM 0 HA ASN A 24 -5.229 -55.527 3.172 1.00 35.23 H new ATOM 0 HB2 ASN A 24 -5.444 -55.997 5.659 1.00 1.22 H new ATOM 0 HB3 ASN A 24 -6.274 -54.462 5.828 1.00 1.22 H new ATOM 0 HD21 ASN A 24 -9.394 -55.836 5.064 1.00 41.44 H new ATOM 0 HD22 ASN A 24 -8.423 -54.626 5.909 1.00 41.44 H new ATOM 359 N ASP A 25 -5.740 -52.359 3.702 1.00 52.15 N ATOM 360 CA ASP A 25 -6.400 -51.164 3.187 1.00 24.05 C ATOM 361 C ASP A 25 -5.941 -50.860 1.765 1.00 74.15 C ATOM 362 O ASP A 25 -4.868 -51.289 1.344 1.00 63.24 O ATOM 363 CB ASP A 25 -6.113 -49.967 4.095 1.00 12.04 C ATOM 364 CG ASP A 25 -7.142 -49.819 5.199 1.00 5.35 C ATOM 365 OD1 ASP A 25 -7.074 -50.588 6.181 1.00 2.02 O ATOM 366 OD2 ASP A 25 -8.014 -48.933 5.082 1.00 5.33 O ATOM 0 H ASP A 25 -5.001 -52.174 4.381 1.00 52.15 H new ATOM 0 HA ASP A 25 -7.474 -51.350 3.171 1.00 24.05 H new ATOM 0 HB2 ASP A 25 -5.123 -50.079 4.537 1.00 12.04 H new ATOM 0 HB3 ASP A 25 -6.093 -49.057 3.496 1.00 12.04 H new ATOM 371 N GLU A 26 -6.764 -50.118 1.029 1.00 24.31 N ATOM 372 CA GLU A 26 -6.443 -49.759 -0.347 1.00 64.33 C ATOM 373 C GLU A 26 -5.507 -48.555 -0.391 1.00 45.12 C ATOM 374 O GLU A 26 -5.479 -47.724 0.517 1.00 34.43 O ATOM 375 CB GLU A 26 -7.722 -49.454 -1.130 1.00 4.23 C ATOM 376 CG GLU A 26 -8.383 -50.688 -1.720 1.00 51.54 C ATOM 377 CD GLU A 26 -9.586 -50.350 -2.579 1.00 53.32 C ATOM 378 OE1 GLU A 26 -9.416 -49.616 -3.575 1.00 41.43 O ATOM 379 OE2 GLU A 26 -10.697 -50.819 -2.256 1.00 14.52 O ATOM 0 H GLU A 26 -7.657 -49.755 1.363 1.00 24.31 H new ATOM 0 HA GLU A 26 -5.937 -50.607 -0.808 1.00 64.33 H new ATOM 0 HB2 GLU A 26 -8.431 -48.953 -0.471 1.00 4.23 H new ATOM 0 HB3 GLU A 26 -7.488 -48.758 -1.935 1.00 4.23 H new ATOM 0 HG2 GLU A 26 -7.655 -51.234 -2.320 1.00 51.54 H new ATOM 0 HG3 GLU A 26 -8.693 -51.351 -0.912 1.00 51.54 H new ATOM 386 N PRO A 27 -4.719 -48.457 -1.473 1.00 34.02 N ATOM 387 CA PRO A 27 -3.767 -47.359 -1.662 1.00 52.31 C ATOM 388 C PRO A 27 -4.463 -46.028 -1.927 1.00 4.33 C ATOM 389 O PRO A 27 -4.932 -45.772 -3.036 1.00 42.21 O ATOM 390 CB PRO A 27 -2.962 -47.795 -2.889 1.00 12.41 C ATOM 391 CG PRO A 27 -3.874 -48.706 -3.636 1.00 24.23 C ATOM 392 CD PRO A 27 -4.699 -49.411 -2.595 1.00 2.34 C ATOM 0 HA PRO A 27 -3.158 -47.190 -0.774 1.00 52.31 H new ATOM 0 HB2 PRO A 27 -2.673 -46.938 -3.498 1.00 12.41 H new ATOM 0 HB3 PRO A 27 -2.043 -48.305 -2.599 1.00 12.41 H new ATOM 0 HG2 PRO A 27 -4.508 -48.146 -4.323 1.00 24.23 H new ATOM 0 HG3 PRO A 27 -3.308 -49.420 -4.235 1.00 24.23 H new ATOM 0 HD2 PRO A 27 -5.704 -49.627 -2.957 1.00 2.34 H new ATOM 0 HD3 PRO A 27 -4.253 -50.363 -2.306 1.00 2.34 H new ATOM 400 N ILE A 28 -4.525 -45.184 -0.902 1.00 70.10 N ATOM 401 CA ILE A 28 -5.162 -43.879 -1.026 1.00 0.25 C ATOM 402 C ILE A 28 -4.292 -42.916 -1.827 1.00 20.24 C ATOM 403 O ILE A 28 -3.088 -42.813 -1.594 1.00 51.30 O ATOM 404 CB ILE A 28 -5.454 -43.262 0.355 1.00 4.21 C ATOM 405 CG1 ILE A 28 -6.038 -41.857 0.197 1.00 42.41 C ATOM 406 CG2 ILE A 28 -4.186 -43.223 1.196 1.00 14.12 C ATOM 407 CD1 ILE A 28 -7.314 -41.821 -0.615 1.00 1.44 C ATOM 0 H ILE A 28 -4.142 -45.381 0.023 1.00 70.10 H new ATOM 0 HA ILE A 28 -6.104 -44.036 -1.551 1.00 0.25 H new ATOM 0 HB ILE A 28 -6.188 -43.884 0.867 1.00 4.21 H new ATOM 0 HG12 ILE A 28 -6.234 -41.440 1.185 1.00 42.41 H new ATOM 0 HG13 ILE A 28 -5.296 -41.215 -0.278 1.00 42.41 H new ATOM 0 HG21 ILE A 28 -4.408 -42.785 2.169 1.00 14.12 H new ATOM 0 HG22 ILE A 28 -3.809 -44.236 1.332 1.00 14.12 H new ATOM 0 HG23 ILE A 28 -3.432 -42.620 0.690 1.00 14.12 H new ATOM 0 HD11 ILE A 28 -7.671 -40.794 -0.686 1.00 1.44 H new ATOM 0 HD12 ILE A 28 -7.120 -42.207 -1.616 1.00 1.44 H new ATOM 0 HD13 ILE A 28 -8.072 -42.436 -0.129 1.00 1.44 H new ATOM 419 N GLU A 29 -4.911 -42.213 -2.770 1.00 1.45 N ATOM 420 CA GLU A 29 -4.192 -41.257 -3.604 1.00 72.13 C ATOM 421 C GLU A 29 -4.395 -39.832 -3.098 1.00 55.23 C ATOM 422 O GLU A 29 -5.527 -39.371 -2.948 1.00 35.13 O ATOM 423 CB GLU A 29 -4.657 -41.365 -5.058 1.00 34.10 C ATOM 424 CG GLU A 29 -6.136 -41.071 -5.247 1.00 40.04 C ATOM 425 CD GLU A 29 -6.392 -39.657 -5.731 1.00 52.12 C ATOM 426 OE1 GLU A 29 -5.706 -39.222 -6.680 1.00 12.31 O ATOM 427 OE2 GLU A 29 -7.278 -38.986 -5.162 1.00 4.44 O ATOM 0 H GLU A 29 -5.907 -42.287 -2.975 1.00 1.45 H new ATOM 0 HA GLU A 29 -3.130 -41.494 -3.551 1.00 72.13 H new ATOM 0 HB2 GLU A 29 -4.077 -40.673 -5.669 1.00 34.10 H new ATOM 0 HB3 GLU A 29 -4.445 -42.369 -5.425 1.00 34.10 H new ATOM 0 HG2 GLU A 29 -6.554 -41.778 -5.964 1.00 40.04 H new ATOM 0 HG3 GLU A 29 -6.657 -41.228 -4.303 1.00 40.04 H new ATOM 434 N ILE A 30 -3.292 -39.140 -2.838 1.00 4.15 N ATOM 435 CA ILE A 30 -3.348 -37.768 -2.349 1.00 52.32 C ATOM 436 C ILE A 30 -2.488 -36.844 -3.205 1.00 13.21 C ATOM 437 O ILE A 30 -1.546 -37.273 -3.872 1.00 14.41 O ATOM 438 CB ILE A 30 -2.884 -37.672 -0.884 1.00 5.10 C ATOM 439 CG1 ILE A 30 -1.915 -38.811 -0.558 1.00 11.32 C ATOM 440 CG2 ILE A 30 -4.081 -37.702 0.054 1.00 23.33 C ATOM 441 CD1 ILE A 30 -0.901 -38.455 0.507 1.00 60.23 C ATOM 0 H ILE A 30 -2.348 -39.507 -2.958 1.00 4.15 H new ATOM 0 HA ILE A 30 -4.390 -37.453 -2.412 1.00 52.32 H new ATOM 0 HB ILE A 30 -2.362 -36.725 -0.744 1.00 5.10 H new ATOM 0 HG12 ILE A 30 -2.485 -39.680 -0.229 1.00 11.32 H new ATOM 0 HG13 ILE A 30 -1.388 -39.101 -1.467 1.00 11.32 H new ATOM 0 HG21 ILE A 30 -3.736 -37.633 1.086 1.00 23.33 H new ATOM 0 HG22 ILE A 30 -4.737 -36.860 -0.166 1.00 23.33 H new ATOM 0 HG23 ILE A 30 -4.628 -38.634 -0.084 1.00 23.33 H new ATOM 0 HD11 ILE A 30 -0.247 -39.309 0.687 1.00 60.23 H new ATOM 0 HD12 ILE A 30 -0.305 -37.606 0.173 1.00 60.23 H new ATOM 0 HD13 ILE A 30 -1.419 -38.194 1.430 1.00 60.23 H new ATOM 453 N PRO A 31 -2.817 -35.543 -3.186 1.00 21.54 N ATOM 454 CA PRO A 31 -2.086 -34.531 -3.952 1.00 45.35 C ATOM 455 C PRO A 31 -0.685 -34.286 -3.401 1.00 51.42 C ATOM 456 O PRO A 31 -0.466 -34.341 -2.191 1.00 44.52 O ATOM 457 CB PRO A 31 -2.949 -33.276 -3.797 1.00 24.12 C ATOM 458 CG PRO A 31 -3.688 -33.481 -2.520 1.00 31.11 C ATOM 459 CD PRO A 31 -3.928 -34.962 -2.413 1.00 45.22 C ATOM 0 HA PRO A 31 -1.934 -34.835 -4.988 1.00 45.35 H new ATOM 0 HB2 PRO A 31 -2.336 -32.376 -3.759 1.00 24.12 H new ATOM 0 HB3 PRO A 31 -3.634 -33.160 -4.637 1.00 24.12 H new ATOM 0 HG2 PRO A 31 -3.109 -33.117 -1.671 1.00 31.11 H new ATOM 0 HG3 PRO A 31 -4.630 -32.932 -2.522 1.00 31.11 H new ATOM 0 HD2 PRO A 31 -3.915 -35.298 -1.376 1.00 45.22 H new ATOM 0 HD3 PRO A 31 -4.896 -35.243 -2.827 1.00 45.22 H new ATOM 467 N SER A 32 0.259 -34.015 -4.296 1.00 43.55 N ATOM 468 CA SER A 32 1.640 -33.764 -3.899 1.00 71.13 C ATOM 469 C SER A 32 2.164 -32.480 -4.535 1.00 73.13 C ATOM 470 O SER A 32 1.694 -32.063 -5.594 1.00 24.44 O ATOM 471 CB SER A 32 2.529 -34.944 -4.297 1.00 42.44 C ATOM 472 OG SER A 32 3.051 -34.771 -5.603 1.00 42.35 O ATOM 0 H SER A 32 0.093 -33.964 -5.301 1.00 43.55 H new ATOM 0 HA SER A 32 1.665 -33.648 -2.815 1.00 71.13 H new ATOM 0 HB2 SER A 32 3.348 -35.043 -3.585 1.00 42.44 H new ATOM 0 HB3 SER A 32 1.954 -35.869 -4.251 1.00 42.44 H new ATOM 0 HG SER A 32 2.319 -34.573 -6.224 1.00 42.35 H new ATOM 478 N GLU A 33 3.140 -31.858 -3.881 1.00 35.33 N ATOM 479 CA GLU A 33 3.727 -30.621 -4.382 1.00 31.15 C ATOM 480 C GLU A 33 4.273 -30.811 -5.794 1.00 2.13 C ATOM 481 O GLU A 33 4.514 -31.936 -6.232 1.00 32.03 O ATOM 482 CB GLU A 33 4.844 -30.147 -3.450 1.00 24.41 C ATOM 483 CG GLU A 33 5.073 -28.646 -3.488 1.00 44.25 C ATOM 484 CD GLU A 33 5.439 -28.076 -2.131 1.00 74.34 C ATOM 485 OE1 GLU A 33 4.908 -27.002 -1.777 1.00 61.51 O ATOM 486 OE2 GLU A 33 6.254 -28.703 -1.424 1.00 64.52 O ATOM 0 H GLU A 33 3.541 -32.190 -3.004 1.00 35.33 H new ATOM 0 HA GLU A 33 2.944 -29.863 -4.413 1.00 31.15 H new ATOM 0 HB2 GLU A 33 4.604 -30.444 -2.429 1.00 24.41 H new ATOM 0 HB3 GLU A 33 5.770 -30.654 -3.720 1.00 24.41 H new ATOM 0 HG2 GLU A 33 5.869 -28.422 -4.198 1.00 44.25 H new ATOM 0 HG3 GLU A 33 4.172 -28.154 -3.853 1.00 44.25 H new ATOM 493 N ASP A 34 4.466 -29.703 -6.501 1.00 13.12 N ATOM 494 CA ASP A 34 4.984 -29.746 -7.863 1.00 51.23 C ATOM 495 C ASP A 34 6.413 -30.279 -7.885 1.00 2.44 C ATOM 496 O ASP A 34 6.811 -30.979 -8.815 1.00 61.43 O ATOM 497 CB ASP A 34 4.936 -28.353 -8.494 1.00 21.21 C ATOM 498 CG ASP A 34 5.658 -27.314 -7.659 1.00 22.33 C ATOM 499 OD1 ASP A 34 4.978 -26.558 -6.934 1.00 30.14 O ATOM 500 OD2 ASP A 34 6.903 -27.258 -7.729 1.00 45.13 O ATOM 0 H ASP A 34 4.271 -28.764 -6.153 1.00 13.12 H new ATOM 0 HA ASP A 34 4.355 -30.421 -8.443 1.00 51.23 H new ATOM 0 HB2 ASP A 34 5.383 -28.392 -9.487 1.00 21.21 H new ATOM 0 HB3 ASP A 34 3.897 -28.052 -8.624 1.00 21.21 H new ATOM 505 N ASP A 35 7.180 -29.941 -6.854 1.00 43.20 N ATOM 506 CA ASP A 35 8.566 -30.385 -6.754 1.00 73.01 C ATOM 507 C ASP A 35 8.644 -31.906 -6.664 1.00 54.15 C ATOM 508 O ASP A 35 9.687 -32.501 -6.932 1.00 34.14 O ATOM 509 CB ASP A 35 9.239 -29.755 -5.534 1.00 41.30 C ATOM 510 CG ASP A 35 10.631 -29.240 -5.843 1.00 23.15 C ATOM 511 OD1 ASP A 35 10.795 -28.008 -5.965 1.00 2.24 O ATOM 512 OD2 ASP A 35 11.557 -30.069 -5.961 1.00 62.31 O ATOM 0 H ASP A 35 6.866 -29.361 -6.076 1.00 43.20 H new ATOM 0 HA ASP A 35 9.090 -30.065 -7.654 1.00 73.01 H new ATOM 0 HB2 ASP A 35 8.624 -28.933 -5.167 1.00 41.30 H new ATOM 0 HB3 ASP A 35 9.297 -30.492 -4.733 1.00 41.30 H new ATOM 517 N GLY A 36 7.532 -32.529 -6.285 1.00 71.23 N ATOM 518 CA GLY A 36 7.496 -33.975 -6.166 1.00 20.11 C ATOM 519 C GLY A 36 7.204 -34.433 -4.751 1.00 1.24 C ATOM 520 O GLY A 36 6.610 -35.491 -4.542 1.00 24.43 O ATOM 0 H GLY A 36 6.656 -32.058 -6.058 1.00 71.23 H new ATOM 0 HA2 GLY A 36 6.735 -34.373 -6.838 1.00 20.11 H new ATOM 0 HA3 GLY A 36 8.452 -34.387 -6.488 1.00 20.11 H new ATOM 524 N THR A 37 7.624 -33.635 -3.774 1.00 14.44 N ATOM 525 CA THR A 37 7.407 -33.965 -2.371 1.00 14.32 C ATOM 526 C THR A 37 5.930 -33.867 -2.005 1.00 71.20 C ATOM 527 O THR A 37 5.074 -33.701 -2.874 1.00 43.24 O ATOM 528 CB THR A 37 8.216 -33.038 -1.444 1.00 14.21 C ATOM 529 OG1 THR A 37 7.694 -31.706 -1.506 1.00 52.24 O ATOM 530 CG2 THR A 37 9.686 -33.031 -1.835 1.00 13.13 C ATOM 0 H THR A 37 8.117 -32.755 -3.929 1.00 14.44 H new ATOM 0 HA THR A 37 7.746 -34.992 -2.232 1.00 14.32 H new ATOM 0 HB THR A 37 8.129 -33.414 -0.425 1.00 14.21 H new ATOM 0 HG1 THR A 37 8.434 -31.064 -1.501 1.00 52.24 H new ATOM 0 HG21 THR A 37 10.237 -32.370 -1.167 1.00 13.13 H new ATOM 0 HG22 THR A 37 10.088 -34.041 -1.758 1.00 13.13 H new ATOM 0 HG23 THR A 37 9.788 -32.677 -2.861 1.00 13.13 H new ATOM 538 N VAL A 38 5.637 -33.971 -0.713 1.00 31.24 N ATOM 539 CA VAL A 38 4.263 -33.893 -0.232 1.00 12.15 C ATOM 540 C VAL A 38 4.172 -33.052 1.037 1.00 53.12 C ATOM 541 O VAL A 38 4.957 -33.228 1.970 1.00 72.15 O ATOM 542 CB VAL A 38 3.686 -35.293 0.051 1.00 5.14 C ATOM 543 CG1 VAL A 38 2.355 -35.185 0.778 1.00 35.41 C ATOM 544 CG2 VAL A 38 3.535 -36.078 -1.243 1.00 2.12 C ATOM 0 H VAL A 38 6.333 -34.110 0.020 1.00 31.24 H new ATOM 0 HA VAL A 38 3.678 -33.420 -1.021 1.00 12.15 H new ATOM 0 HB VAL A 38 4.381 -35.830 0.696 1.00 5.14 H new ATOM 0 HG11 VAL A 38 1.963 -36.184 0.969 1.00 35.41 H new ATOM 0 HG12 VAL A 38 2.499 -34.664 1.725 1.00 35.41 H new ATOM 0 HG13 VAL A 38 1.648 -34.629 0.162 1.00 35.41 H new ATOM 0 HG21 VAL A 38 3.126 -37.065 -1.024 1.00 2.12 H new ATOM 0 HG22 VAL A 38 2.861 -35.546 -1.915 1.00 2.12 H new ATOM 0 HG23 VAL A 38 4.510 -36.186 -1.719 1.00 2.12 H new ATOM 554 N LEU A 39 3.209 -32.137 1.066 1.00 73.43 N ATOM 555 CA LEU A 39 3.014 -31.268 2.221 1.00 55.03 C ATOM 556 C LEU A 39 2.486 -32.058 3.414 1.00 75.01 C ATOM 557 O LEU A 39 1.554 -32.853 3.283 1.00 71.14 O ATOM 558 CB LEU A 39 2.044 -30.137 1.874 1.00 10.33 C ATOM 559 CG LEU A 39 2.663 -28.748 1.713 1.00 1.23 C ATOM 560 CD1 LEU A 39 3.394 -28.339 2.983 1.00 42.14 C ATOM 561 CD2 LEU A 39 3.607 -28.720 0.520 1.00 55.54 C ATOM 0 H LEU A 39 2.551 -31.978 0.303 1.00 73.43 H new ATOM 0 HA LEU A 39 3.980 -30.841 2.491 1.00 55.03 H new ATOM 0 HB2 LEU A 39 1.533 -30.395 0.946 1.00 10.33 H new ATOM 0 HB3 LEU A 39 1.283 -30.086 2.653 1.00 10.33 H new ATOM 0 HG LEU A 39 1.861 -28.032 1.533 1.00 1.23 H new ATOM 0 HD11 LEU A 39 3.828 -27.348 2.850 1.00 42.14 H new ATOM 0 HD12 LEU A 39 2.692 -28.319 3.816 1.00 42.14 H new ATOM 0 HD13 LEU A 39 4.187 -29.057 3.194 1.00 42.14 H new ATOM 0 HD21 LEU A 39 4.038 -27.724 0.421 1.00 55.54 H new ATOM 0 HD22 LEU A 39 4.405 -29.448 0.670 1.00 55.54 H new ATOM 0 HD23 LEU A 39 3.055 -28.969 -0.387 1.00 55.54 H new ATOM 573 N LEU A 40 3.085 -31.833 4.578 1.00 52.32 N ATOM 574 CA LEU A 40 2.674 -32.522 5.796 1.00 14.22 C ATOM 575 C LEU A 40 1.164 -32.429 5.991 1.00 13.53 C ATOM 576 O LEU A 40 0.524 -33.385 6.430 1.00 42.35 O ATOM 577 CB LEU A 40 3.394 -31.929 7.009 1.00 53.04 C ATOM 578 CG LEU A 40 3.417 -32.798 8.266 1.00 22.14 C ATOM 579 CD1 LEU A 40 2.029 -32.886 8.880 1.00 34.24 C ATOM 580 CD2 LEU A 40 3.949 -34.187 7.945 1.00 23.11 C ATOM 0 H LEU A 40 3.857 -31.179 4.704 1.00 52.32 H new ATOM 0 HA LEU A 40 2.945 -33.573 5.698 1.00 14.22 H new ATOM 0 HB2 LEU A 40 4.423 -31.710 6.724 1.00 53.04 H new ATOM 0 HB3 LEU A 40 2.922 -30.978 7.257 1.00 53.04 H new ATOM 0 HG LEU A 40 4.084 -32.334 8.992 1.00 22.14 H new ATOM 0 HD11 LEU A 40 2.065 -33.509 9.774 1.00 34.24 H new ATOM 0 HD12 LEU A 40 1.686 -31.887 9.148 1.00 34.24 H new ATOM 0 HD13 LEU A 40 1.340 -33.326 8.159 1.00 34.24 H new ATOM 0 HD21 LEU A 40 3.958 -34.792 8.852 1.00 23.11 H new ATOM 0 HD22 LEU A 40 3.308 -34.659 7.201 1.00 23.11 H new ATOM 0 HD23 LEU A 40 4.963 -34.107 7.552 1.00 23.11 H new ATOM 592 N SER A 41 0.600 -31.271 5.661 1.00 31.01 N ATOM 593 CA SER A 41 -0.835 -31.052 5.802 1.00 61.15 C ATOM 594 C SER A 41 -1.624 -32.164 5.116 1.00 3.13 C ATOM 595 O SER A 41 -2.694 -32.559 5.580 1.00 52.04 O ATOM 596 CB SER A 41 -1.226 -29.696 5.211 1.00 5.22 C ATOM 597 OG SER A 41 -0.687 -28.632 5.977 1.00 22.11 O ATOM 0 H SER A 41 1.115 -30.470 5.294 1.00 31.01 H new ATOM 0 HA SER A 41 -1.076 -31.061 6.865 1.00 61.15 H new ATOM 0 HB2 SER A 41 -0.868 -29.627 4.184 1.00 5.22 H new ATOM 0 HB3 SER A 41 -2.312 -29.610 5.177 1.00 5.22 H new ATOM 0 HG SER A 41 -0.949 -27.776 5.578 1.00 22.11 H new ATOM 603 N THR A 42 -1.087 -32.666 4.008 1.00 2.44 N ATOM 604 CA THR A 42 -1.739 -33.731 3.257 1.00 12.43 C ATOM 605 C THR A 42 -1.620 -35.067 3.982 1.00 54.42 C ATOM 606 O THR A 42 -2.603 -35.793 4.131 1.00 13.32 O ATOM 607 CB THR A 42 -1.140 -33.870 1.845 1.00 33.31 C ATOM 608 OG1 THR A 42 -1.257 -32.630 1.138 1.00 34.44 O ATOM 609 CG2 THR A 42 -1.843 -34.972 1.066 1.00 25.21 C ATOM 0 H THR A 42 -0.202 -32.351 3.611 1.00 2.44 H new ATOM 0 HA THR A 42 -2.791 -33.460 3.172 1.00 12.43 H new ATOM 0 HB THR A 42 -0.087 -34.132 1.945 1.00 33.31 H new ATOM 0 HG1 THR A 42 -0.872 -32.727 0.242 1.00 34.44 H new ATOM 0 HG21 THR A 42 -1.403 -35.052 0.072 1.00 25.21 H new ATOM 0 HG22 THR A 42 -1.727 -35.920 1.592 1.00 25.21 H new ATOM 0 HG23 THR A 42 -2.903 -34.735 0.976 1.00 25.21 H new ATOM 617 N VAL A 43 -0.411 -35.385 4.431 1.00 23.50 N ATOM 618 CA VAL A 43 -0.164 -36.634 5.142 1.00 21.21 C ATOM 619 C VAL A 43 -1.133 -36.804 6.307 1.00 63.11 C ATOM 620 O VAL A 43 -1.570 -37.915 6.609 1.00 24.14 O ATOM 621 CB VAL A 43 1.280 -36.701 5.675 1.00 14.43 C ATOM 622 CG1 VAL A 43 1.367 -37.646 6.864 1.00 61.25 C ATOM 623 CG2 VAL A 43 2.236 -37.128 4.572 1.00 54.31 C ATOM 0 H VAL A 43 0.413 -34.795 4.315 1.00 23.50 H new ATOM 0 HA VAL A 43 -0.316 -37.441 4.426 1.00 21.21 H new ATOM 0 HB VAL A 43 1.571 -35.706 6.011 1.00 14.43 H new ATOM 0 HG11 VAL A 43 2.394 -37.681 7.227 1.00 61.25 H new ATOM 0 HG12 VAL A 43 0.713 -37.290 7.660 1.00 61.25 H new ATOM 0 HG13 VAL A 43 1.057 -38.645 6.558 1.00 61.25 H new ATOM 0 HG21 VAL A 43 3.251 -37.170 4.966 1.00 54.31 H new ATOM 0 HG22 VAL A 43 1.949 -38.113 4.203 1.00 54.31 H new ATOM 0 HG23 VAL A 43 2.194 -36.408 3.755 1.00 54.31 H new ATOM 633 N THR A 44 -1.466 -35.694 6.959 1.00 73.42 N ATOM 634 CA THR A 44 -2.383 -35.720 8.091 1.00 12.33 C ATOM 635 C THR A 44 -3.821 -35.932 7.630 1.00 4.13 C ATOM 636 O THR A 44 -4.651 -36.450 8.376 1.00 74.12 O ATOM 637 CB THR A 44 -2.305 -34.415 8.907 1.00 61.32 C ATOM 638 OG1 THR A 44 -2.747 -33.311 8.109 1.00 61.41 O ATOM 639 CG2 THR A 44 -0.884 -34.163 9.388 1.00 12.34 C ATOM 0 H THR A 44 -1.114 -34.766 6.722 1.00 73.42 H new ATOM 0 HA THR A 44 -2.080 -36.555 8.723 1.00 12.33 H new ATOM 0 HB THR A 44 -2.954 -34.516 9.777 1.00 61.32 H new ATOM 0 HG1 THR A 44 -2.527 -33.478 7.169 1.00 61.41 H new ATOM 0 HG21 THR A 44 -0.853 -33.237 9.962 1.00 12.34 H new ATOM 0 HG22 THR A 44 -0.561 -34.991 10.019 1.00 12.34 H new ATOM 0 HG23 THR A 44 -0.218 -34.080 8.529 1.00 12.34 H new ATOM 647 N ALA A 45 -4.107 -35.529 6.397 1.00 52.22 N ATOM 648 CA ALA A 45 -5.444 -35.678 5.836 1.00 52.43 C ATOM 649 C ALA A 45 -5.980 -37.087 6.061 1.00 33.32 C ATOM 650 O ALA A 45 -7.111 -37.265 6.513 1.00 30.51 O ATOM 651 CB ALA A 45 -5.433 -35.346 4.351 1.00 73.22 C ATOM 0 H ALA A 45 -3.431 -35.097 5.767 1.00 52.22 H new ATOM 0 HA ALA A 45 -6.106 -34.980 6.348 1.00 52.43 H new ATOM 0 HB1 ALA A 45 -6.438 -35.461 3.945 1.00 73.22 H new ATOM 0 HB2 ALA A 45 -5.101 -34.317 4.211 1.00 73.22 H new ATOM 0 HB3 ALA A 45 -4.752 -36.021 3.832 1.00 73.22 H new ATOM 657 N GLN A 46 -5.162 -38.085 5.743 1.00 43.34 N ATOM 658 CA GLN A 46 -5.556 -39.479 5.910 1.00 43.44 C ATOM 659 C GLN A 46 -4.808 -40.120 7.074 1.00 63.02 C ATOM 660 O GLN A 46 -5.346 -40.979 7.773 1.00 43.11 O ATOM 661 CB GLN A 46 -5.291 -40.263 4.623 1.00 24.15 C ATOM 662 CG GLN A 46 -5.332 -39.406 3.369 1.00 62.04 C ATOM 663 CD GLN A 46 -3.949 -39.033 2.871 1.00 72.52 C ATOM 664 OE1 GLN A 46 -3.539 -37.875 2.950 1.00 34.05 O ATOM 665 NE2 GLN A 46 -3.221 -40.016 2.353 1.00 33.13 N ATOM 0 H GLN A 46 -4.222 -37.954 5.368 1.00 43.34 H new ATOM 0 HA GLN A 46 -6.623 -39.506 6.130 1.00 43.44 H new ATOM 0 HB2 GLN A 46 -4.314 -40.742 4.694 1.00 24.15 H new ATOM 0 HB3 GLN A 46 -6.031 -41.059 4.533 1.00 24.15 H new ATOM 0 HG2 GLN A 46 -5.864 -39.943 2.584 1.00 62.04 H new ATOM 0 HG3 GLN A 46 -5.898 -38.497 3.573 1.00 62.04 H new ATOM 0 HE21 GLN A 46 -3.600 -40.962 2.307 1.00 33.13 H new ATOM 0 HE22 GLN A 46 -2.283 -39.825 2.001 1.00 33.13 H new ATOM 674 N PHE A 47 -3.564 -39.698 7.276 1.00 11.31 N ATOM 675 CA PHE A 47 -2.741 -40.232 8.355 1.00 73.00 C ATOM 676 C PHE A 47 -2.472 -39.166 9.413 1.00 40.33 C ATOM 677 O PHE A 47 -1.386 -38.591 9.489 1.00 42.02 O ATOM 678 CB PHE A 47 -1.417 -40.762 7.801 1.00 74.34 C ATOM 679 CG PHE A 47 -1.516 -41.262 6.388 1.00 53.35 C ATOM 680 CD1 PHE A 47 -2.449 -42.227 6.044 1.00 40.15 C ATOM 681 CD2 PHE A 47 -0.676 -40.766 5.403 1.00 32.33 C ATOM 682 CE1 PHE A 47 -2.543 -42.688 4.744 1.00 60.40 C ATOM 683 CE2 PHE A 47 -0.766 -41.224 4.102 1.00 2.32 C ATOM 684 CZ PHE A 47 -1.699 -42.187 3.772 1.00 14.34 C ATOM 0 H PHE A 47 -3.104 -38.988 6.707 1.00 11.31 H new ATOM 0 HA PHE A 47 -3.286 -41.052 8.822 1.00 73.00 H new ATOM 0 HB2 PHE A 47 -0.670 -39.969 7.846 1.00 74.34 H new ATOM 0 HB3 PHE A 47 -1.063 -41.571 8.440 1.00 74.34 H new ATOM 0 HD1 PHE A 47 -3.110 -42.624 6.800 1.00 40.15 H new ATOM 0 HD2 PHE A 47 0.057 -40.014 5.655 1.00 32.33 H new ATOM 0 HE1 PHE A 47 -3.276 -43.439 4.489 1.00 60.40 H new ATOM 0 HE2 PHE A 47 -0.107 -40.829 3.344 1.00 2.32 H new ATOM 0 HZ PHE A 47 -1.769 -42.548 2.756 1.00 14.34 H new ATOM 694 N PRO A 48 -3.485 -38.894 10.249 1.00 4.22 N ATOM 695 CA PRO A 48 -3.382 -37.896 11.318 1.00 54.42 C ATOM 696 C PRO A 48 -2.447 -38.339 12.438 1.00 52.13 C ATOM 697 O PRO A 48 -2.594 -39.430 12.987 1.00 14.33 O ATOM 698 CB PRO A 48 -4.819 -37.781 11.835 1.00 43.24 C ATOM 699 CG PRO A 48 -5.447 -39.089 11.500 1.00 32.53 C ATOM 700 CD PRO A 48 -4.807 -39.540 10.216 1.00 33.35 C ATOM 0 HA PRO A 48 -2.967 -36.955 10.958 1.00 54.42 H new ATOM 0 HB2 PRO A 48 -4.840 -37.595 12.909 1.00 43.24 H new ATOM 0 HB3 PRO A 48 -5.346 -36.955 11.358 1.00 43.24 H new ATOM 0 HG2 PRO A 48 -5.281 -39.816 12.295 1.00 32.53 H new ATOM 0 HG3 PRO A 48 -6.526 -38.985 11.383 1.00 32.53 H new ATOM 0 HD2 PRO A 48 -4.723 -40.626 10.169 1.00 33.35 H new ATOM 0 HD3 PRO A 48 -5.386 -39.227 9.347 1.00 33.35 H new ATOM 708 N GLY A 49 -1.484 -37.485 12.772 1.00 53.15 N ATOM 709 CA GLY A 49 -0.539 -37.807 13.825 1.00 74.01 C ATOM 710 C GLY A 49 0.718 -38.466 13.294 1.00 30.50 C ATOM 711 O GLY A 49 1.790 -38.341 13.885 1.00 11.43 O ATOM 0 H GLY A 49 -1.342 -36.576 12.332 1.00 53.15 H new ATOM 0 HA2 GLY A 49 -0.270 -36.895 14.359 1.00 74.01 H new ATOM 0 HA3 GLY A 49 -1.016 -38.470 14.547 1.00 74.01 H new ATOM 715 N ALA A 50 0.587 -39.173 12.176 1.00 31.21 N ATOM 716 CA ALA A 50 1.722 -39.855 11.566 1.00 54.33 C ATOM 717 C ALA A 50 2.909 -38.911 11.410 1.00 64.34 C ATOM 718 O ALA A 50 2.789 -37.840 10.814 1.00 63.11 O ATOM 719 CB ALA A 50 1.325 -40.435 10.216 1.00 20.03 C ATOM 0 H ALA A 50 -0.294 -39.288 11.674 1.00 31.21 H new ATOM 0 HA ALA A 50 2.023 -40.670 12.225 1.00 54.33 H new ATOM 0 HB1 ALA A 50 2.182 -40.941 9.771 1.00 20.03 H new ATOM 0 HB2 ALA A 50 0.512 -41.148 10.351 1.00 20.03 H new ATOM 0 HB3 ALA A 50 0.997 -39.631 9.557 1.00 20.03 H new ATOM 725 N CYS A 51 4.054 -39.315 11.948 1.00 24.44 N ATOM 726 CA CYS A 51 5.264 -38.505 11.870 1.00 44.40 C ATOM 727 C CYS A 51 6.111 -38.907 10.667 1.00 42.41 C ATOM 728 O CYS A 51 6.485 -38.067 9.850 1.00 43.45 O ATOM 729 CB CYS A 51 6.082 -38.646 13.155 1.00 41.04 C ATOM 730 SG CYS A 51 7.262 -37.304 13.430 1.00 0.11 S ATOM 0 H CYS A 51 4.170 -40.199 12.443 1.00 24.44 H new ATOM 0 HA CYS A 51 4.966 -37.463 11.750 1.00 44.40 H new ATOM 0 HB2 CYS A 51 5.400 -38.695 14.004 1.00 41.04 H new ATOM 0 HB3 CYS A 51 6.624 -39.591 13.126 1.00 41.04 H new ATOM 0 HG CYS A 51 7.904 -37.511 14.541 1.00 0.11 H new ATOM 736 N GLY A 52 6.412 -40.198 10.566 1.00 53.01 N ATOM 737 CA GLY A 52 7.214 -40.689 9.461 1.00 50.33 C ATOM 738 C GLY A 52 6.567 -41.861 8.751 1.00 62.44 C ATOM 739 O GLY A 52 5.845 -42.648 9.365 1.00 2.32 O ATOM 0 H GLY A 52 6.115 -40.913 11.230 1.00 53.01 H new ATOM 0 HA2 GLY A 52 7.377 -39.881 8.748 1.00 50.33 H new ATOM 0 HA3 GLY A 52 8.194 -40.989 9.832 1.00 50.33 H new ATOM 743 N LEU A 53 6.824 -41.980 7.453 1.00 42.33 N ATOM 744 CA LEU A 53 6.260 -43.065 6.657 1.00 43.52 C ATOM 745 C LEU A 53 7.359 -43.988 6.139 1.00 55.31 C ATOM 746 O LEU A 53 8.452 -43.537 5.797 1.00 52.13 O ATOM 747 CB LEU A 53 5.458 -42.499 5.483 1.00 22.05 C ATOM 748 CG LEU A 53 4.501 -41.353 5.815 1.00 64.23 C ATOM 749 CD1 LEU A 53 3.830 -41.590 7.159 1.00 43.22 C ATOM 750 CD2 LEU A 53 5.241 -40.023 5.813 1.00 71.35 C ATOM 0 H LEU A 53 7.419 -41.338 6.929 1.00 42.33 H new ATOM 0 HA LEU A 53 5.595 -43.645 7.297 1.00 43.52 H new ATOM 0 HB2 LEU A 53 6.159 -42.152 4.724 1.00 22.05 H new ATOM 0 HB3 LEU A 53 4.881 -43.310 5.038 1.00 22.05 H new ATOM 0 HG LEU A 53 3.728 -41.317 5.048 1.00 64.23 H new ATOM 0 HD11 LEU A 53 3.153 -40.764 7.378 1.00 43.22 H new ATOM 0 HD12 LEU A 53 3.266 -42.522 7.125 1.00 43.22 H new ATOM 0 HD13 LEU A 53 4.589 -41.653 7.939 1.00 43.22 H new ATOM 0 HD21 LEU A 53 4.545 -39.219 6.051 1.00 71.35 H new ATOM 0 HD22 LEU A 53 6.036 -40.048 6.559 1.00 71.35 H new ATOM 0 HD23 LEU A 53 5.673 -39.849 4.828 1.00 71.35 H new ATOM 762 N ARG A 54 7.059 -45.281 6.082 1.00 21.32 N ATOM 763 CA ARG A 54 8.021 -46.268 5.605 1.00 54.21 C ATOM 764 C ARG A 54 7.651 -46.755 4.207 1.00 40.01 C ATOM 765 O ARG A 54 6.516 -46.587 3.760 1.00 61.41 O ATOM 766 CB ARG A 54 8.088 -47.454 6.569 1.00 54.13 C ATOM 767 CG ARG A 54 9.501 -47.949 6.827 1.00 21.35 C ATOM 768 CD ARG A 54 9.514 -49.420 7.215 1.00 52.31 C ATOM 769 NE ARG A 54 9.289 -49.611 8.645 1.00 11.22 N ATOM 770 CZ ARG A 54 9.018 -50.789 9.196 1.00 53.04 C ATOM 771 NH1 ARG A 54 8.939 -51.875 8.439 1.00 34.13 N ATOM 772 NH2 ARG A 54 8.825 -50.882 10.505 1.00 24.41 N ATOM 0 H ARG A 54 6.158 -45.670 6.360 1.00 21.32 H new ATOM 0 HA ARG A 54 9.000 -45.791 5.558 1.00 54.21 H new ATOM 0 HB2 ARG A 54 7.634 -47.167 7.517 1.00 54.13 H new ATOM 0 HB3 ARG A 54 7.493 -48.273 6.166 1.00 54.13 H new ATOM 0 HG2 ARG A 54 10.108 -47.802 5.934 1.00 21.35 H new ATOM 0 HG3 ARG A 54 9.955 -47.358 7.622 1.00 21.35 H new ATOM 0 HD2 ARG A 54 8.745 -49.950 6.653 1.00 52.31 H new ATOM 0 HD3 ARG A 54 10.472 -49.860 6.937 1.00 52.31 H new ATOM 0 HE ARG A 54 9.343 -48.795 9.254 1.00 11.22 H new ATOM 0 HH11 ARG A 54 9.086 -51.807 7.432 1.00 34.13 H new ATOM 0 HH12 ARG A 54 8.731 -52.779 8.864 1.00 34.13 H new ATOM 0 HH21 ARG A 54 8.885 -50.048 11.090 1.00 24.41 H new ATOM 0 HH22 ARG A 54 8.617 -51.787 10.927 1.00 24.41 H new ATOM 786 N TYR A 55 8.616 -47.358 3.522 1.00 44.42 N ATOM 787 CA TYR A 55 8.394 -47.866 2.174 1.00 73.34 C ATOM 788 C TYR A 55 8.240 -49.384 2.183 1.00 70.24 C ATOM 789 O TYR A 55 9.080 -50.101 2.727 1.00 61.15 O ATOM 790 CB TYR A 55 9.551 -47.465 1.257 1.00 74.20 C ATOM 791 CG TYR A 55 9.143 -46.531 0.140 1.00 15.24 C ATOM 792 CD1 TYR A 55 8.221 -46.927 -0.821 1.00 14.21 C ATOM 793 CD2 TYR A 55 9.679 -45.253 0.046 1.00 3.10 C ATOM 794 CE1 TYR A 55 7.845 -46.077 -1.843 1.00 42.14 C ATOM 795 CE2 TYR A 55 9.309 -44.396 -0.972 1.00 14.20 C ATOM 796 CZ TYR A 55 8.392 -44.812 -1.914 1.00 75.43 C ATOM 797 OH TYR A 55 8.021 -43.962 -2.931 1.00 32.13 O ATOM 0 H TYR A 55 9.560 -47.507 3.878 1.00 44.42 H new ATOM 0 HA TYR A 55 7.471 -47.427 1.795 1.00 73.34 H new ATOM 0 HB2 TYR A 55 10.328 -46.987 1.854 1.00 74.20 H new ATOM 0 HB3 TYR A 55 9.990 -48.364 0.825 1.00 74.20 H new ATOM 0 HD1 TYR A 55 7.791 -47.916 -0.768 1.00 14.21 H new ATOM 0 HD2 TYR A 55 10.398 -44.924 0.782 1.00 3.10 H new ATOM 0 HE1 TYR A 55 7.127 -46.401 -2.582 1.00 42.14 H new ATOM 0 HE2 TYR A 55 9.736 -43.406 -1.030 1.00 14.20 H new ATOM 0 HH TYR A 55 8.510 -44.196 -3.747 1.00 32.13 H new ATOM 807 N ARG A 56 7.161 -49.867 1.575 1.00 13.45 N ATOM 808 CA ARG A 56 6.895 -51.299 1.513 1.00 1.22 C ATOM 809 C ARG A 56 6.604 -51.736 0.080 1.00 24.05 C ATOM 810 O ARG A 56 5.485 -51.591 -0.408 1.00 33.31 O ATOM 811 CB ARG A 56 5.715 -51.660 2.417 1.00 1.03 C ATOM 812 CG ARG A 56 5.090 -53.007 2.093 1.00 13.15 C ATOM 813 CD ARG A 56 6.132 -54.114 2.072 1.00 33.22 C ATOM 814 NE ARG A 56 5.554 -55.403 1.701 1.00 55.24 N ATOM 815 CZ ARG A 56 6.191 -56.560 1.834 1.00 22.44 C ATOM 816 NH1 ARG A 56 7.421 -56.590 2.329 1.00 61.33 N ATOM 817 NH2 ARG A 56 5.598 -57.691 1.474 1.00 63.42 N ATOM 0 H ARG A 56 6.457 -49.287 1.118 1.00 13.45 H new ATOM 0 HA ARG A 56 7.785 -51.824 1.862 1.00 1.22 H new ATOM 0 HB2 ARG A 56 6.051 -51.665 3.454 1.00 1.03 H new ATOM 0 HB3 ARG A 56 4.953 -50.885 2.332 1.00 1.03 H new ATOM 0 HG2 ARG A 56 4.324 -53.241 2.832 1.00 13.15 H new ATOM 0 HG3 ARG A 56 4.593 -52.955 1.124 1.00 13.15 H new ATOM 0 HD2 ARG A 56 6.922 -53.855 1.367 1.00 33.22 H new ATOM 0 HD3 ARG A 56 6.596 -54.194 3.055 1.00 33.22 H new ATOM 0 HE ARG A 56 4.608 -55.415 1.319 1.00 55.24 H new ATOM 0 HH11 ARG A 56 7.880 -55.723 2.608 1.00 61.33 H new ATOM 0 HH12 ARG A 56 7.908 -57.480 2.430 1.00 61.33 H new ATOM 0 HH21 ARG A 56 4.651 -57.672 1.094 1.00 63.42 H new ATOM 0 HH22 ARG A 56 6.089 -58.579 1.577 1.00 63.42 H new ATOM 831 N ASN A 57 7.621 -52.271 -0.587 1.00 45.13 N ATOM 832 CA ASN A 57 7.475 -52.728 -1.964 1.00 65.35 C ATOM 833 C ASN A 57 7.581 -54.248 -2.047 1.00 63.01 C ATOM 834 O ASN A 57 8.618 -54.840 -1.746 1.00 71.20 O ATOM 835 CB ASN A 57 8.540 -52.083 -2.854 1.00 10.42 C ATOM 836 CG ASN A 57 8.176 -50.666 -3.255 1.00 63.25 C ATOM 837 OD1 ASN A 57 7.587 -50.519 -4.437 1.00 51.14 O flip ATOM 838 ND2 ASN A 57 8.422 -49.716 -2.512 1.00 22.15 N flip ATOM 0 H ASN A 57 8.555 -52.399 -0.197 1.00 45.13 H new ATOM 0 HA ASN A 57 6.487 -52.430 -2.316 1.00 65.35 H new ATOM 0 HB2 ASN A 57 9.494 -52.075 -2.327 1.00 10.42 H new ATOM 0 HB3 ASN A 57 8.676 -52.688 -3.750 1.00 10.42 H new ATOM 0 HD21 ASN A 57 8.876 -49.876 -1.613 1.00 22.15 H new ATOM 0 HD22 ASN A 57 8.172 -48.769 -2.796 1.00 22.15 H new ATOM 962 N VAL A 66 10.190 -43.183 3.256 1.00 64.24 N ATOM 963 CA VAL A 66 9.911 -41.859 2.713 1.00 71.22 C ATOM 964 C VAL A 66 10.659 -40.779 3.486 1.00 33.14 C ATOM 965 O VAL A 66 10.472 -40.624 4.693 1.00 25.14 O ATOM 966 CB VAL A 66 8.403 -41.547 2.744 1.00 41.31 C ATOM 967 CG1 VAL A 66 8.140 -40.135 2.243 1.00 12.45 C ATOM 968 CG2 VAL A 66 7.631 -42.566 1.920 1.00 41.13 C ATOM 0 HA VAL A 66 10.253 -41.862 1.678 1.00 71.22 H new ATOM 0 HB VAL A 66 8.057 -41.611 3.776 1.00 41.31 H new ATOM 0 HG11 VAL A 66 7.069 -39.932 2.272 1.00 12.45 H new ATOM 0 HG12 VAL A 66 8.662 -39.420 2.879 1.00 12.45 H new ATOM 0 HG13 VAL A 66 8.500 -40.040 1.219 1.00 12.45 H new ATOM 0 HG21 VAL A 66 6.567 -42.330 1.953 1.00 41.13 H new ATOM 0 HG22 VAL A 66 7.977 -42.536 0.887 1.00 41.13 H new ATOM 0 HG23 VAL A 66 7.794 -43.563 2.329 1.00 41.13 H new ATOM 978 N ARG A 67 11.505 -40.034 2.783 1.00 2.11 N ATOM 979 CA ARG A 67 12.282 -38.968 3.404 1.00 42.00 C ATOM 980 C ARG A 67 11.367 -37.886 3.968 1.00 14.42 C ATOM 981 O ARG A 67 10.347 -37.545 3.367 1.00 14.24 O ATOM 982 CB ARG A 67 13.249 -38.355 2.389 1.00 30.11 C ATOM 983 CG ARG A 67 13.990 -37.136 2.913 1.00 24.34 C ATOM 984 CD ARG A 67 14.925 -37.502 4.056 1.00 13.53 C ATOM 985 NE ARG A 67 14.885 -36.515 5.132 1.00 11.04 N ATOM 986 CZ ARG A 67 15.801 -36.436 6.091 1.00 11.12 C ATOM 987 NH1 ARG A 67 16.823 -37.280 6.107 1.00 30.24 N ATOM 988 NH2 ARG A 67 15.696 -35.510 7.036 1.00 33.42 N ATOM 0 H ARG A 67 11.670 -40.149 1.783 1.00 2.11 H new ATOM 0 HA ARG A 67 12.854 -39.400 4.225 1.00 42.00 H new ATOM 0 HB2 ARG A 67 13.976 -39.111 2.090 1.00 30.11 H new ATOM 0 HB3 ARG A 67 12.694 -38.075 1.494 1.00 30.11 H new ATOM 0 HG2 ARG A 67 14.562 -36.681 2.104 1.00 24.34 H new ATOM 0 HG3 ARG A 67 13.271 -36.390 3.254 1.00 24.34 H new ATOM 0 HD2 ARG A 67 14.650 -38.480 4.451 1.00 13.53 H new ATOM 0 HD3 ARG A 67 15.944 -37.586 3.678 1.00 13.53 H new ATOM 0 HE ARG A 67 14.112 -35.850 5.148 1.00 11.04 H new ATOM 0 HH11 ARG A 67 16.908 -37.992 5.382 1.00 30.24 H new ATOM 0 HH12 ARG A 67 17.525 -37.217 6.844 1.00 30.24 H new ATOM 0 HH21 ARG A 67 14.911 -34.858 7.026 1.00 33.42 H new ATOM 0 HH22 ARG A 67 16.400 -35.450 7.772 1.00 33.42 H new ATOM 1002 N LEU A 68 11.737 -37.349 5.126 1.00 71.14 N ATOM 1003 CA LEU A 68 10.949 -36.305 5.772 1.00 70.30 C ATOM 1004 C LEU A 68 11.822 -35.106 6.127 1.00 15.41 C ATOM 1005 O LEU A 68 12.793 -35.230 6.873 1.00 62.33 O ATOM 1006 CB LEU A 68 10.277 -36.853 7.033 1.00 42.35 C ATOM 1007 CG LEU A 68 9.481 -35.844 7.861 1.00 54.24 C ATOM 1008 CD1 LEU A 68 10.398 -35.092 8.812 1.00 12.33 C ATOM 1009 CD2 LEU A 68 8.741 -34.873 6.951 1.00 32.44 C ATOM 0 H LEU A 68 12.578 -37.619 5.637 1.00 71.14 H new ATOM 0 HA LEU A 68 10.181 -35.977 5.072 1.00 70.30 H new ATOM 0 HB2 LEU A 68 9.608 -37.662 6.741 1.00 42.35 H new ATOM 0 HB3 LEU A 68 11.046 -37.289 7.670 1.00 42.35 H new ATOM 0 HG LEU A 68 8.746 -36.389 8.453 1.00 54.24 H new ATOM 0 HD11 LEU A 68 9.814 -34.378 9.393 1.00 12.33 H new ATOM 0 HD12 LEU A 68 10.882 -35.799 9.486 1.00 12.33 H new ATOM 0 HD13 LEU A 68 11.157 -34.559 8.240 1.00 12.33 H new ATOM 0 HD21 LEU A 68 8.180 -34.162 7.557 1.00 32.44 H new ATOM 0 HD22 LEU A 68 9.459 -34.335 6.332 1.00 32.44 H new ATOM 0 HD23 LEU A 68 8.054 -35.426 6.311 1.00 32.44 H new ATOM 1021 N VAL A 69 11.467 -33.943 5.590 1.00 52.42 N ATOM 1022 CA VAL A 69 12.215 -32.719 5.852 1.00 22.25 C ATOM 1023 C VAL A 69 11.278 -31.532 6.044 1.00 21.12 C ATOM 1024 O VAL A 69 10.459 -31.230 5.177 1.00 1.42 O ATOM 1025 CB VAL A 69 13.197 -32.405 4.708 1.00 55.24 C ATOM 1026 CG1 VAL A 69 12.487 -32.465 3.364 1.00 75.42 C ATOM 1027 CG2 VAL A 69 13.842 -31.043 4.918 1.00 34.32 C ATOM 0 H VAL A 69 10.666 -33.823 4.971 1.00 52.42 H new ATOM 0 HA VAL A 69 12.780 -32.884 6.770 1.00 22.25 H new ATOM 0 HB VAL A 69 13.984 -33.159 4.711 1.00 55.24 H new ATOM 0 HG11 VAL A 69 13.196 -32.240 2.567 1.00 75.42 H new ATOM 0 HG12 VAL A 69 12.077 -33.464 3.214 1.00 75.42 H new ATOM 0 HG13 VAL A 69 11.679 -31.734 3.347 1.00 75.42 H new ATOM 0 HG21 VAL A 69 14.533 -30.838 4.100 1.00 34.32 H new ATOM 0 HG22 VAL A 69 13.069 -30.274 4.942 1.00 34.32 H new ATOM 0 HG23 VAL A 69 14.386 -31.040 5.862 1.00 34.32 H new ATOM 1037 N GLU A 70 11.405 -30.863 7.186 1.00 62.11 N ATOM 1038 CA GLU A 70 10.569 -29.709 7.491 1.00 15.52 C ATOM 1039 C GLU A 70 9.089 -30.066 7.387 1.00 33.35 C ATOM 1040 O GLU A 70 8.252 -29.214 7.094 1.00 52.20 O ATOM 1041 CB GLU A 70 10.892 -28.551 6.544 1.00 63.31 C ATOM 1042 CG GLU A 70 12.379 -28.265 6.419 1.00 3.31 C ATOM 1043 CD GLU A 70 12.724 -26.823 6.738 1.00 42.15 C ATOM 1044 OE1 GLU A 70 12.021 -25.921 6.236 1.00 43.34 O ATOM 1045 OE2 GLU A 70 13.696 -26.596 7.488 1.00 63.53 O ATOM 0 H GLU A 70 12.078 -31.101 7.914 1.00 62.11 H new ATOM 0 HA GLU A 70 10.781 -29.401 8.515 1.00 15.52 H new ATOM 0 HB2 GLU A 70 10.490 -28.777 5.557 1.00 63.31 H new ATOM 0 HB3 GLU A 70 10.386 -27.652 6.896 1.00 63.31 H new ATOM 0 HG2 GLU A 70 12.930 -28.924 7.091 1.00 3.31 H new ATOM 0 HG3 GLU A 70 12.706 -28.497 5.406 1.00 3.31 H new ATOM 1052 N GLY A 71 8.774 -31.335 7.630 1.00 21.33 N ATOM 1053 CA GLY A 71 7.396 -31.785 7.559 1.00 41.43 C ATOM 1054 C GLY A 71 7.012 -32.258 6.171 1.00 61.21 C ATOM 1055 O GLY A 71 6.120 -33.093 6.018 1.00 53.34 O ATOM 0 H GLY A 71 9.449 -32.059 7.875 1.00 21.33 H new ATOM 0 HA2 GLY A 71 7.245 -32.596 8.271 1.00 41.43 H new ATOM 0 HA3 GLY A 71 6.735 -30.971 7.858 1.00 41.43 H new ATOM 1059 N ILE A 72 7.686 -31.724 5.158 1.00 55.12 N ATOM 1060 CA ILE A 72 7.409 -32.097 3.776 1.00 0.11 C ATOM 1061 C ILE A 72 8.049 -33.437 3.430 1.00 70.01 C ATOM 1062 O ILE A 72 9.274 -33.566 3.410 1.00 32.13 O ATOM 1063 CB ILE A 72 7.919 -31.028 2.792 1.00 53.24 C ATOM 1064 CG1 ILE A 72 7.225 -29.689 3.054 1.00 24.43 C ATOM 1065 CG2 ILE A 72 7.689 -31.477 1.356 1.00 12.13 C ATOM 1066 CD1 ILE A 72 8.178 -28.582 3.446 1.00 3.11 C ATOM 0 H ILE A 72 8.427 -31.032 5.268 1.00 55.12 H new ATOM 0 HA ILE A 72 6.326 -32.179 3.682 1.00 0.11 H new ATOM 0 HB ILE A 72 8.990 -30.897 2.945 1.00 53.24 H new ATOM 0 HG12 ILE A 72 6.681 -29.389 2.158 1.00 24.43 H new ATOM 0 HG13 ILE A 72 6.487 -29.820 3.846 1.00 24.43 H new ATOM 0 HG21 ILE A 72 8.055 -30.711 0.672 1.00 12.13 H new ATOM 0 HG22 ILE A 72 8.224 -32.409 1.176 1.00 12.13 H new ATOM 0 HG23 ILE A 72 6.623 -31.633 1.190 1.00 12.13 H new ATOM 0 HD11 ILE A 72 7.618 -27.663 3.616 1.00 3.11 H new ATOM 0 HD12 ILE A 72 8.704 -28.861 4.359 1.00 3.11 H new ATOM 0 HD13 ILE A 72 8.901 -28.423 2.645 1.00 3.11 H new ATOM 1078 N LEU A 73 7.213 -34.432 3.155 1.00 32.15 N ATOM 1079 CA LEU A 73 7.696 -35.764 2.807 1.00 4.24 C ATOM 1080 C LEU A 73 8.296 -35.776 1.405 1.00 51.01 C ATOM 1081 O LEU A 73 7.602 -35.524 0.419 1.00 12.34 O ATOM 1082 CB LEU A 73 6.557 -36.781 2.896 1.00 3.23 C ATOM 1083 CG LEU A 73 6.169 -37.233 4.305 1.00 44.33 C ATOM 1084 CD1 LEU A 73 7.369 -37.832 5.022 1.00 11.34 C ATOM 1085 CD2 LEU A 73 5.597 -36.068 5.100 1.00 74.34 C ATOM 0 H LEU A 73 6.197 -34.342 3.166 1.00 32.15 H new ATOM 0 HA LEU A 73 8.475 -36.038 3.518 1.00 4.24 H new ATOM 0 HB2 LEU A 73 5.676 -36.353 2.418 1.00 3.23 H new ATOM 0 HB3 LEU A 73 6.837 -37.662 2.318 1.00 3.23 H new ATOM 0 HG LEU A 73 5.401 -38.002 4.221 1.00 44.33 H new ATOM 0 HD11 LEU A 73 7.074 -38.148 6.023 1.00 11.34 H new ATOM 0 HD12 LEU A 73 7.735 -38.693 4.462 1.00 11.34 H new ATOM 0 HD13 LEU A 73 8.159 -37.085 5.095 1.00 11.34 H new ATOM 0 HD21 LEU A 73 5.326 -36.408 6.100 1.00 74.34 H new ATOM 0 HD22 LEU A 73 6.344 -35.277 5.175 1.00 74.34 H new ATOM 0 HD23 LEU A 73 4.711 -35.683 4.595 1.00 74.34 H new ATOM 1097 N HIS A 74 9.589 -36.073 1.322 1.00 31.01 N ATOM 1098 CA HIS A 74 10.282 -36.121 0.039 1.00 33.24 C ATOM 1099 C HIS A 74 10.150 -37.501 -0.598 1.00 31.33 C ATOM 1100 O HIS A 74 10.061 -38.511 0.100 1.00 72.44 O ATOM 1101 CB HIS A 74 11.758 -35.769 0.220 1.00 45.21 C ATOM 1102 CG HIS A 74 12.246 -34.723 -0.735 1.00 14.31 C ATOM 1103 ND1 HIS A 74 12.190 -34.870 -2.105 1.00 1.42 N ATOM 1104 CD2 HIS A 74 12.798 -33.508 -0.510 1.00 42.44 C ATOM 1105 CE1 HIS A 74 12.689 -33.791 -2.682 1.00 10.03 C ATOM 1106 NE2 HIS A 74 13.065 -32.949 -1.736 1.00 52.21 N ATOM 0 H HIS A 74 10.178 -36.284 2.128 1.00 31.01 H new ATOM 0 HA HIS A 74 9.820 -35.389 -0.624 1.00 33.24 H new ATOM 0 HB2 HIS A 74 11.917 -35.420 1.240 1.00 45.21 H new ATOM 0 HB3 HIS A 74 12.356 -36.671 0.094 1.00 45.21 H new ATOM 0 HD2 HIS A 74 12.992 -33.061 0.454 1.00 42.44 H new ATOM 0 HE1 HIS A 74 12.775 -33.626 -3.746 1.00 10.03 H new ATOM 0 HE2 HIS A 74 13.485 -32.033 -1.891 1.00 52.21 H new ATOM 1114 N ALA A 75 10.138 -37.536 -1.926 1.00 53.32 N ATOM 1115 CA ALA A 75 10.018 -38.791 -2.657 1.00 21.43 C ATOM 1116 C ALA A 75 11.388 -39.321 -3.067 1.00 2.34 C ATOM 1117 O ALA A 75 12.354 -38.570 -3.206 1.00 61.10 O ATOM 1118 CB ALA A 75 9.133 -38.608 -3.881 1.00 3.42 C ATOM 0 H ALA A 75 10.210 -36.709 -2.518 1.00 53.32 H new ATOM 0 HA ALA A 75 9.556 -39.524 -1.996 1.00 21.43 H new ATOM 0 HB1 ALA A 75 9.053 -39.554 -4.417 1.00 3.42 H new ATOM 0 HB2 ALA A 75 8.141 -38.283 -3.567 1.00 3.42 H new ATOM 0 HB3 ALA A 75 9.570 -37.855 -4.537 1.00 3.42 H new ATOM 1124 N PRO A 76 11.477 -40.644 -3.264 1.00 62.40 N ATOM 1125 CA PRO A 76 12.725 -41.303 -3.661 1.00 22.44 C ATOM 1126 C PRO A 76 13.131 -40.964 -5.091 1.00 11.13 C ATOM 1127 O PRO A 76 12.506 -40.126 -5.741 1.00 40.10 O ATOM 1128 CB PRO A 76 12.394 -42.793 -3.538 1.00 2.11 C ATOM 1129 CG PRO A 76 10.916 -42.868 -3.708 1.00 1.20 C ATOM 1130 CD PRO A 76 10.366 -41.600 -3.116 1.00 4.42 C ATOM 0 HA PRO A 76 13.566 -40.987 -3.045 1.00 22.44 H new ATOM 0 HB2 PRO A 76 12.910 -43.377 -4.300 1.00 2.11 H new ATOM 0 HB3 PRO A 76 12.702 -43.188 -2.570 1.00 2.11 H new ATOM 0 HG2 PRO A 76 10.648 -42.955 -4.761 1.00 1.20 H new ATOM 0 HG3 PRO A 76 10.509 -43.743 -3.202 1.00 1.20 H new ATOM 0 HD2 PRO A 76 9.474 -41.264 -3.644 1.00 4.42 H new ATOM 0 HD3 PRO A 76 10.087 -41.733 -2.071 1.00 4.42 H new ATOM 1138 N ASP A 77 14.180 -41.620 -5.574 1.00 50.25 N ATOM 1139 CA ASP A 77 14.668 -41.388 -6.929 1.00 62.30 C ATOM 1140 C ASP A 77 13.802 -42.118 -7.951 1.00 54.50 C ATOM 1141 O ASP A 77 14.029 -42.018 -9.156 1.00 42.32 O ATOM 1142 CB ASP A 77 16.122 -41.846 -7.055 1.00 60.42 C ATOM 1143 CG ASP A 77 17.104 -40.795 -6.576 1.00 31.30 C ATOM 1144 OD1 ASP A 77 17.028 -39.647 -7.062 1.00 23.04 O ATOM 1145 OD2 ASP A 77 17.947 -41.121 -5.715 1.00 2.23 O ATOM 0 H ASP A 77 14.709 -42.316 -5.048 1.00 50.25 H new ATOM 0 HA ASP A 77 14.613 -40.318 -7.131 1.00 62.30 H new ATOM 0 HB2 ASP A 77 16.263 -42.760 -6.479 1.00 60.42 H new ATOM 0 HB3 ASP A 77 16.334 -42.090 -8.096 1.00 60.42 H new ATOM 1150 N ALA A 78 12.808 -42.851 -7.461 1.00 21.54 N ATOM 1151 CA ALA A 78 11.907 -43.597 -8.331 1.00 1.40 C ATOM 1152 C ALA A 78 10.514 -42.977 -8.339 1.00 11.41 C ATOM 1153 O ALA A 78 9.767 -43.117 -9.306 1.00 33.40 O ATOM 1154 CB ALA A 78 11.836 -45.053 -7.895 1.00 44.31 C ATOM 0 H ALA A 78 12.606 -42.944 -6.466 1.00 21.54 H new ATOM 0 HA ALA A 78 12.302 -43.552 -9.346 1.00 1.40 H new ATOM 0 HB1 ALA A 78 11.160 -45.598 -8.554 1.00 44.31 H new ATOM 0 HB2 ALA A 78 12.830 -45.497 -7.948 1.00 44.31 H new ATOM 0 HB3 ALA A 78 11.468 -45.109 -6.871 1.00 44.31 H new ATOM 1160 N GLY A 79 10.170 -42.290 -7.253 1.00 44.13 N ATOM 1161 CA GLY A 79 8.867 -41.659 -7.156 1.00 71.50 C ATOM 1162 C GLY A 79 8.017 -42.252 -6.050 1.00 22.54 C ATOM 1163 O GLY A 79 8.462 -43.144 -5.326 1.00 42.42 O ATOM 0 H GLY A 79 10.771 -42.160 -6.439 1.00 44.13 H new ATOM 0 HA2 GLY A 79 8.996 -40.591 -6.978 1.00 71.50 H new ATOM 0 HA3 GLY A 79 8.345 -41.763 -8.107 1.00 71.50 H new ATOM 1167 N TRP A 80 6.792 -41.757 -5.916 1.00 44.35 N ATOM 1168 CA TRP A 80 5.879 -42.243 -4.888 1.00 50.54 C ATOM 1169 C TRP A 80 5.414 -43.661 -5.200 1.00 12.34 C ATOM 1170 O TRP A 80 5.617 -44.579 -4.407 1.00 3.15 O ATOM 1171 CB TRP A 80 4.672 -41.311 -4.769 1.00 34.25 C ATOM 1172 CG TRP A 80 5.003 -39.984 -4.155 1.00 63.53 C ATOM 1173 CD1 TRP A 80 4.872 -38.756 -4.738 1.00 63.53 C ATOM 1174 CD2 TRP A 80 5.523 -39.754 -2.841 1.00 53.32 C ATOM 1175 NE1 TRP A 80 5.279 -37.776 -3.866 1.00 22.03 N ATOM 1176 CE2 TRP A 80 5.682 -38.362 -2.695 1.00 11.32 C ATOM 1177 CE3 TRP A 80 5.867 -40.587 -1.773 1.00 51.25 C ATOM 1178 CZ2 TRP A 80 6.171 -37.788 -1.524 1.00 41.24 C ATOM 1179 CZ3 TRP A 80 6.353 -40.016 -0.613 1.00 15.33 C ATOM 1180 CH2 TRP A 80 6.500 -38.627 -0.495 1.00 63.30 C ATOM 0 H TRP A 80 6.408 -41.019 -6.506 1.00 44.35 H new ATOM 0 HA TRP A 80 6.413 -42.257 -3.938 1.00 50.54 H new ATOM 0 HB2 TRP A 80 4.248 -41.149 -5.760 1.00 34.25 H new ATOM 0 HB3 TRP A 80 3.903 -41.799 -4.170 1.00 34.25 H new ATOM 0 HD1 TRP A 80 4.503 -38.581 -5.738 1.00 63.53 H new ATOM 0 HE1 TRP A 80 5.281 -36.774 -4.059 1.00 22.03 H new ATOM 0 HE3 TRP A 80 5.755 -41.658 -1.853 1.00 51.25 H new ATOM 0 HZ2 TRP A 80 6.286 -36.718 -1.432 1.00 41.24 H new ATOM 0 HZ3 TRP A 80 6.624 -40.651 0.218 1.00 15.33 H new ATOM 0 HH2 TRP A 80 6.880 -38.211 0.426 1.00 63.30 H new ATOM 1191 N GLY A 81 4.788 -43.833 -6.360 1.00 40.32 N ATOM 1192 CA GLY A 81 4.304 -45.143 -6.755 1.00 0.30 C ATOM 1193 C GLY A 81 2.964 -45.478 -6.131 1.00 20.02 C ATOM 1194 O GLY A 81 2.270 -44.597 -5.624 1.00 61.54 O ATOM 0 H GLY A 81 4.607 -43.089 -7.033 1.00 40.32 H new ATOM 0 HA2 GLY A 81 4.216 -45.182 -7.841 1.00 0.30 H new ATOM 0 HA3 GLY A 81 5.035 -45.899 -6.467 1.00 0.30 H new ATOM 1198 N ASN A 82 2.598 -46.755 -6.169 1.00 25.35 N ATOM 1199 CA ASN A 82 1.331 -47.205 -5.604 1.00 10.50 C ATOM 1200 C ASN A 82 1.547 -48.366 -4.639 1.00 33.23 C ATOM 1201 O ASN A 82 0.708 -49.261 -4.530 1.00 34.33 O ATOM 1202 CB ASN A 82 0.372 -47.625 -6.720 1.00 24.22 C ATOM 1203 CG ASN A 82 0.523 -46.771 -7.964 1.00 14.13 C ATOM 1204 OD1 ASN A 82 -0.024 -45.561 -7.920 1.00 23.53 O flip ATOM 1205 ND2 ASN A 82 1.123 -47.193 -8.952 1.00 72.51 N flip ATOM 0 H ASN A 82 3.161 -47.497 -6.585 1.00 25.35 H new ATOM 0 HA ASN A 82 0.893 -46.374 -5.051 1.00 10.50 H new ATOM 0 HB2 ASN A 82 0.551 -48.669 -6.976 1.00 24.22 H new ATOM 0 HB3 ASN A 82 -0.654 -47.557 -6.358 1.00 24.22 H new ATOM 0 HD21 ASN A 82 1.528 -48.129 -8.942 1.00 72.51 H new ATOM 0 HD22 ASN A 82 1.216 -46.607 -9.781 1.00 72.51 H new ATOM 1212 N LEU A 83 2.676 -48.345 -3.940 1.00 22.22 N ATOM 1213 CA LEU A 83 3.003 -49.396 -2.982 1.00 71.22 C ATOM 1214 C LEU A 83 2.427 -49.078 -1.606 1.00 53.43 C ATOM 1215 O LEU A 83 1.727 -48.080 -1.431 1.00 34.35 O ATOM 1216 CB LEU A 83 4.519 -49.571 -2.885 1.00 5.14 C ATOM 1217 CG LEU A 83 5.338 -48.283 -2.785 1.00 64.42 C ATOM 1218 CD1 LEU A 83 5.586 -47.700 -4.168 1.00 20.23 C ATOM 1219 CD2 LEU A 83 4.633 -47.270 -1.895 1.00 62.24 C ATOM 0 H LEU A 83 3.381 -47.612 -4.018 1.00 22.22 H new ATOM 0 HA LEU A 83 2.558 -50.326 -3.335 1.00 71.22 H new ATOM 0 HB2 LEU A 83 4.739 -50.186 -2.012 1.00 5.14 H new ATOM 0 HB3 LEU A 83 4.857 -50.126 -3.760 1.00 5.14 H new ATOM 0 HG LEU A 83 6.302 -48.522 -2.336 1.00 64.42 H new ATOM 0 HD11 LEU A 83 6.170 -46.784 -4.077 1.00 20.23 H new ATOM 0 HD12 LEU A 83 6.134 -48.421 -4.774 1.00 20.23 H new ATOM 0 HD13 LEU A 83 4.632 -47.476 -4.645 1.00 20.23 H new ATOM 0 HD21 LEU A 83 5.230 -46.360 -1.836 1.00 62.24 H new ATOM 0 HD22 LEU A 83 3.655 -47.035 -2.315 1.00 62.24 H new ATOM 0 HD23 LEU A 83 4.508 -47.688 -0.896 1.00 62.24 H new ATOM 1231 N VAL A 84 2.728 -49.931 -0.632 1.00 53.33 N ATOM 1232 CA VAL A 84 2.243 -49.739 0.729 1.00 14.32 C ATOM 1233 C VAL A 84 3.267 -48.994 1.578 1.00 41.14 C ATOM 1234 O VAL A 84 4.458 -48.982 1.264 1.00 54.23 O ATOM 1235 CB VAL A 84 1.915 -51.084 1.403 1.00 32.22 C ATOM 1236 CG1 VAL A 84 1.119 -50.862 2.680 1.00 23.05 C ATOM 1237 CG2 VAL A 84 1.157 -51.990 0.444 1.00 51.50 C ATOM 0 H VAL A 84 3.306 -50.762 -0.761 1.00 53.33 H new ATOM 0 HA VAL A 84 1.332 -49.144 0.659 1.00 14.32 H new ATOM 0 HB VAL A 84 2.851 -51.575 1.668 1.00 32.22 H new ATOM 0 HG11 VAL A 84 0.897 -51.824 3.142 1.00 23.05 H new ATOM 0 HG12 VAL A 84 1.702 -50.254 3.371 1.00 23.05 H new ATOM 0 HG13 VAL A 84 0.187 -50.349 2.443 1.00 23.05 H new ATOM 0 HG21 VAL A 84 0.934 -52.936 0.937 1.00 51.50 H new ATOM 0 HG22 VAL A 84 0.226 -51.507 0.146 1.00 51.50 H new ATOM 0 HG23 VAL A 84 1.768 -52.177 -0.439 1.00 51.50 H new ATOM 1247 N TYR A 85 2.797 -48.374 2.654 1.00 32.12 N ATOM 1248 CA TYR A 85 3.672 -47.625 3.548 1.00 52.30 C ATOM 1249 C TYR A 85 3.371 -47.953 5.007 1.00 35.21 C ATOM 1250 O TYR A 85 2.225 -48.219 5.372 1.00 2.33 O ATOM 1251 CB TYR A 85 3.514 -46.122 3.309 1.00 70.22 C ATOM 1252 CG TYR A 85 2.599 -45.444 4.303 1.00 52.31 C ATOM 1253 CD1 TYR A 85 1.265 -45.202 3.996 1.00 22.03 C ATOM 1254 CD2 TYR A 85 3.067 -45.043 5.548 1.00 65.30 C ATOM 1255 CE1 TYR A 85 0.425 -44.582 4.901 1.00 43.30 C ATOM 1256 CE2 TYR A 85 2.235 -44.424 6.459 1.00 15.14 C ATOM 1257 CZ TYR A 85 0.915 -44.195 6.131 1.00 35.13 C ATOM 1258 OH TYR A 85 0.082 -43.577 7.036 1.00 51.11 O ATOM 0 H TYR A 85 1.815 -48.375 2.929 1.00 32.12 H new ATOM 0 HA TYR A 85 4.701 -47.915 3.334 1.00 52.30 H new ATOM 0 HB2 TYR A 85 4.496 -45.651 3.352 1.00 70.22 H new ATOM 0 HB3 TYR A 85 3.127 -45.961 2.303 1.00 70.22 H new ATOM 0 HD1 TYR A 85 0.879 -45.504 3.034 1.00 22.03 H new ATOM 0 HD2 TYR A 85 4.100 -45.219 5.808 1.00 65.30 H new ATOM 0 HE1 TYR A 85 -0.609 -44.401 4.647 1.00 43.30 H new ATOM 0 HE2 TYR A 85 2.615 -44.121 7.423 1.00 15.14 H new ATOM 0 HH TYR A 85 -0.677 -43.178 6.562 1.00 51.11 H new ATOM 1268 N VAL A 86 4.408 -47.933 5.838 1.00 50.41 N ATOM 1269 CA VAL A 86 4.256 -48.226 7.258 1.00 62.21 C ATOM 1270 C VAL A 86 4.478 -46.978 8.104 1.00 1.50 C ATOM 1271 O VAL A 86 5.556 -46.383 8.083 1.00 61.45 O ATOM 1272 CB VAL A 86 5.238 -49.322 7.713 1.00 61.34 C ATOM 1273 CG1 VAL A 86 5.087 -49.590 9.202 1.00 23.13 C ATOM 1274 CG2 VAL A 86 5.023 -50.596 6.909 1.00 4.01 C ATOM 0 H VAL A 86 5.363 -47.717 5.552 1.00 50.41 H new ATOM 0 HA VAL A 86 3.235 -48.581 7.400 1.00 62.21 H new ATOM 0 HB VAL A 86 6.255 -48.972 7.533 1.00 61.34 H new ATOM 0 HG11 VAL A 86 5.789 -50.367 9.505 1.00 23.13 H new ATOM 0 HG12 VAL A 86 5.295 -48.676 9.759 1.00 23.13 H new ATOM 0 HG13 VAL A 86 4.069 -49.919 9.411 1.00 23.13 H new ATOM 0 HG21 VAL A 86 5.725 -51.360 7.243 1.00 4.01 H new ATOM 0 HG22 VAL A 86 4.003 -50.951 7.056 1.00 4.01 H new ATOM 0 HG23 VAL A 86 5.187 -50.391 5.851 1.00 4.01 H new ATOM 1284 N VAL A 87 3.450 -46.584 8.850 1.00 64.32 N ATOM 1285 CA VAL A 87 3.533 -45.407 9.705 1.00 1.44 C ATOM 1286 C VAL A 87 4.659 -45.545 10.724 1.00 33.42 C ATOM 1287 O VAL A 87 5.131 -46.648 10.996 1.00 70.31 O ATOM 1288 CB VAL A 87 2.208 -45.160 10.451 1.00 20.40 C ATOM 1289 CG1 VAL A 87 1.152 -44.618 9.499 1.00 24.45 C ATOM 1290 CG2 VAL A 87 1.728 -46.440 11.120 1.00 2.52 C ATOM 0 H VAL A 87 2.550 -47.063 8.879 1.00 64.32 H new ATOM 0 HA VAL A 87 3.739 -44.558 9.054 1.00 1.44 H new ATOM 0 HB VAL A 87 2.381 -44.414 11.226 1.00 20.40 H new ATOM 0 HG11 VAL A 87 0.223 -44.450 10.044 1.00 24.45 H new ATOM 0 HG12 VAL A 87 1.497 -43.677 9.071 1.00 24.45 H new ATOM 0 HG13 VAL A 87 0.978 -45.339 8.700 1.00 24.45 H new ATOM 0 HG21 VAL A 87 0.791 -46.248 11.643 1.00 2.52 H new ATOM 0 HG22 VAL A 87 1.571 -47.209 10.364 1.00 2.52 H new ATOM 0 HG23 VAL A 87 2.478 -46.781 11.834 1.00 2.52 H new ATOM 1300 N ASN A 88 5.084 -44.418 11.285 1.00 33.15 N ATOM 1301 CA ASN A 88 6.155 -44.414 12.275 1.00 12.33 C ATOM 1302 C ASN A 88 5.922 -43.330 13.323 1.00 5.53 C ATOM 1303 O ASN A 88 6.405 -42.205 13.186 1.00 71.01 O ATOM 1304 CB ASN A 88 7.507 -44.198 11.593 1.00 1.30 C ATOM 1305 CG ASN A 88 8.674 -44.509 12.511 1.00 52.25 C ATOM 1306 OD1 ASN A 88 8.497 -45.086 13.584 1.00 43.53 O ATOM 1307 ND2 ASN A 88 9.874 -44.127 12.091 1.00 44.30 N ATOM 0 H ASN A 88 4.704 -43.496 11.071 1.00 33.15 H new ATOM 0 HA ASN A 88 6.159 -45.383 12.775 1.00 12.33 H new ATOM 0 HB2 ASN A 88 7.568 -44.828 10.706 1.00 1.30 H new ATOM 0 HB3 ASN A 88 7.579 -43.164 11.255 1.00 1.30 H new ATOM 0 HD21 ASN A 88 10.697 -44.309 12.665 1.00 44.30 H new ATOM 0 HD22 ASN A 88 9.973 -43.651 11.194 1.00 44.30 H new